diff --git "a/bench_data/RemoveAtomAction.json" "b/bench_data/RemoveAtomAction.json" new file mode 100644--- /dev/null +++ "b/bench_data/RemoveAtomAction.json" @@ -0,0 +1,5002 @@ +[ + { + "action_prompt": "Remove the atom at index 77 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3Mn2(GeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6269\n_cell_length_b 10.6224\n_cell_length_c 10.6250\n_cell_angle_alpha 109.4613\n_cell_angle_beta 109.4782\n_cell_angle_gamma 109.4679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Mn2(GeO4)3\n_chemical_formula_sum 'Na12 Mn8 Ge12 O48'\n_cell_volume 923.3587\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6250 0.2500 0.8749 1\n Na Na1 1 0.8752 0.7504 0.6250 1\n Na Na2 1 0.7500 0.6250 0.8751 1\n Na Na3 1 0.2498 0.8752 0.6248 1\n Na Na4 1 0.8750 0.6254 0.2501 1\n Na Na5 1 0.6251 0.8751 0.7501 1\n Na Na6 1 0.3750 0.7500 0.1251 1\n Na Na7 1 0.1248 0.2496 0.3750 1\n Na Na8 1 0.2500 0.3750 0.1249 1\n Na Na9 1 0.7502 0.1248 0.3752 1\n Na Na10 1 0.1250 0.3746 0.7499 1\n Na Na11 1 0.3749 0.1249 0.2499 1\n Mn Mn12 1 0.5000 0.5000 0.5000 1\n Mn Mn13 1 0.5000 0.5000 0.0000 1\n Mn Mn14 1 0.5000 0.0000 0.5000 1\n Mn Mn15 1 0.0000 0.5000 0.5000 1\n Mn Mn16 1 0.5000 0.0000 0.0000 1\n Mn Mn17 1 0.0000 0.0000 0.5000 1\n Mn Mn18 1 0.0000 0.5000 0.0000 1\n Mn Mn19 1 0.0000 1.0000 1.0000 1\n Ge Ge20 1 0.8749 0.1248 0.7498 1\n Ge Ge21 1 0.1251 0.8752 0.2502 1\n Ge Ge22 1 0.2501 0.6250 0.3750 1\n Ge Ge23 1 0.1250 0.7500 0.8750 1\n Ge Ge24 1 0.7502 0.8751 0.1252 1\n Ge Ge25 1 0.3748 0.2499 0.6250 1\n Ge Ge26 1 0.6252 0.7501 0.3750 1\n Ge Ge27 1 0.8750 0.2500 0.1250 1\n Ge Ge28 1 0.2498 0.1249 0.8748 1\n Ge Ge29 1 0.7499 0.3750 0.6250 1\n Ge Ge30 1 0.3749 0.6250 0.7500 1\n Ge Ge31 1 0.6251 0.3750 0.2500 1\n O O32 1 0.8054 0.4179 0.8187 1\n O O33 1 0.0811 0.8867 0.4003 1\n O O34 1 0.6813 0.0992 0.9867 1\n O O35 1 0.6947 0.5135 0.6126 1\n O O36 1 0.6945 0.6811 0.0815 1\n O O37 1 0.5133 0.6125 0.6946 1\n O O38 1 0.0993 0.6127 0.4180 1\n O O39 1 0.6120 0.6946 0.5132 1\n O O40 1 0.4008 0.8187 0.5135 1\n O O41 1 0.8870 0.9866 0.8055 1\n O O42 1 0.9865 0.8052 0.8872 1\n O O43 1 0.0820 0.6946 0.6813 1\n O O44 1 0.6128 0.4180 0.0992 1\n O O45 1 0.5132 0.4009 0.8187 1\n O O46 1 0.6813 0.0822 0.6945 1\n O O47 1 0.4185 0.0996 0.6130 1\n O O48 1 0.8188 0.5134 0.4007 1\n O O49 1 0.4011 0.0826 0.8880 1\n O O50 1 0.0998 0.9864 0.6809 1\n O O51 1 0.5992 0.1813 0.4865 1\n O O52 1 0.9869 0.6814 0.0989 1\n O O53 1 0.8191 0.8056 0.4189 1\n O O54 1 0.8874 0.4010 0.0822 1\n O O55 1 0.8055 0.8877 0.9868 1\n O O56 1 0.1946 0.5821 0.1813 1\n O O57 1 0.9189 0.1133 0.5997 1\n O O58 1 0.3187 0.9008 0.0133 1\n O O59 1 0.3053 0.4865 0.3874 1\n O O60 1 0.3055 0.3189 0.9185 1\n O O61 1 0.4867 0.3875 0.3054 1\n O O62 1 0.9007 0.3873 0.5820 1\n O O63 1 0.3880 0.3054 0.4868 1\n O O64 1 0.1945 0.1123 0.0132 1\n O O65 1 0.1126 0.5990 0.9178 1\n O O66 1 0.1809 0.1944 0.5811 1\n O O67 1 0.5822 0.1812 0.1948 1\n O O68 1 0.0132 0.3186 0.9011 1\n O O69 1 0.9002 0.0136 0.3191 1\n O O70 1 0.5989 0.9174 0.1120 1\n O O71 1 0.1812 0.4866 0.5993 1\n O O72 1 0.5815 0.9004 0.3870 1\n O O73 1 0.3187 0.9178 0.3055 1\n O O74 1 0.4868 0.5991 0.1813 1\n O O75 1 0.3872 0.5820 0.9008 1\n O O76 1 0.9180 0.3054 0.3187 1\n O O77 1 0.0135 0.1948 0.1128 1\n O O78 1 0.1130 0.0134 0.1945 1\n O O79 1 0.4178 0.8188 0.8052 1\n", + "output": "data_image0\n_chemical_formula_structural Na12Mn8Ge12O47\n_chemical_formula_sum \"Na12 Mn8 Ge12 O47\"\n_cell_length_a 10.6269\n_cell_length_b 10.6224\n_cell_length_c 10.6250\n_cell_angle_alpha 109.4613\n_cell_angle_beta 109.4782\n_cell_angle_gamma 109.4679\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6250 0.2500 0.8749 1.0000\n Na Na2 1.0000 0.8752 0.7504 0.6250 1.0000\n Na Na3 1.0000 0.7500 0.6250 0.8751 1.0000\n Na Na4 1.0000 0.2498 0.8752 0.6248 1.0000\n Na Na5 1.0000 0.8750 0.6254 0.2501 1.0000\n Na Na6 1.0000 0.6251 0.8751 0.7501 1.0000\n Na Na7 1.0000 0.3750 0.7500 0.1251 1.0000\n Na Na8 1.0000 0.1248 0.2496 0.3750 1.0000\n Na Na9 1.0000 0.2500 0.3750 0.1249 1.0000\n Na Na10 1.0000 0.7502 0.1248 0.3752 1.0000\n Na Na11 1.0000 0.1250 0.3746 0.7499 1.0000\n Na Na12 1.0000 0.3749 0.1249 0.2499 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn3 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mn Mn5 1.0000 0.5000 1e-06 1e-06 1.0000\n Mn Mn6 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn8 1.0000 0.0000 1.0000 1.0000 1.0000\n Ge Ge1 1.0000 0.8749 0.1248 0.7498 1.0000\n Ge Ge2 1.0000 0.1251 0.8752 0.2502 1.0000\n Ge Ge3 1.0000 0.2501 0.6250 0.3750 1.0000\n Ge Ge4 1.0000 0.1250 0.7500 0.8750 1.0000\n Ge Ge5 1.0000 0.7502 0.8751 0.1252 1.0000\n Ge Ge6 1.0000 0.3748 0.2499 0.6250 1.0000\n Ge Ge7 1.0000 0.6252 0.7501 0.3750 1.0000\n Ge Ge8 1.0000 0.8750 0.2500 0.1250 1.0000\n Ge Ge9 1.0000 0.2498 0.1249 0.8748 1.0000\n Ge Ge10 1.0000 0.7499 0.3750 0.6250 1.0000\n Ge Ge11 1.0000 0.3749 0.6250 0.7500 1.0000\n Ge Ge12 1.0000 0.6251 0.3750 0.2500 1.0000\n O O1 1.0000 0.8054 0.4179 0.8187 1.0000\n O O2 1.0000 0.0811 0.8867 0.4003 1.0000\n O O3 1.0000 0.6813 0.0992 0.9867 1.0000\n O O4 1.0000 0.6947 0.5135 0.6126 1.0000\n O O5 1.0000 0.6945 0.6811 0.0815 1.0000\n O O6 1.0000 0.5133 0.6125 0.6946 1.0000\n O O7 1.0000 0.0993 0.6127 0.4180 1.0000\n O O8 1.0000 0.6120 0.6946 0.5132 1.0000\n O O9 1.0000 0.4008 0.8187 0.5135 1.0000\n O O10 1.0000 0.8870 0.9866 0.8055 1.0000\n O O11 1.0000 0.9865 0.8052 0.8872 1.0000\n O O12 1.0000 0.0820 0.6946 0.6813 1.0000\n O O13 1.0000 0.6128 0.4180 0.0992 1.0000\n O O14 1.0000 0.5132 0.4009 0.8187 1.0000\n O O15 1.0000 0.6813 0.0822 0.6945 1.0000\n O O16 1.0000 0.4185 0.0996 0.6130 1.0000\n O O17 1.0000 0.8188 0.5134 0.4007 1.0000\n O O18 1.0000 0.4011 0.0826 0.8880 1.0000\n O O19 1.0000 0.0998 0.9864 0.6809 1.0000\n O O20 1.0000 0.5992 0.1813 0.4865 1.0000\n O O21 1.0000 0.9869 0.6814 0.0989 1.0000\n O O22 1.0000 0.8191 0.8056 0.4189 1.0000\n O O23 1.0000 0.8874 0.4010 0.0822 1.0000\n O O24 1.0000 0.8055 0.8877 0.9868 1.0000\n O O25 1.0000 0.1946 0.5821 0.1813 1.0000\n O O26 1.0000 0.9189 0.1133 0.5997 1.0000\n O O27 1.0000 0.3187 0.9008 0.0133 1.0000\n O O28 1.0000 0.3053 0.4865 0.3874 1.0000\n O O29 1.0000 0.3055 0.3189 0.9185 1.0000\n O O30 1.0000 0.4867 0.3875 0.3054 1.0000\n O O31 1.0000 0.9007 0.3873 0.5820 1.0000\n O O32 1.0000 0.3880 0.3054 0.4868 1.0000\n O O33 1.0000 0.1945 0.1123 0.0132 1.0000\n O O34 1.0000 0.1126 0.5990 0.9178 1.0000\n O O35 1.0000 0.1809 0.1944 0.5811 1.0000\n O O36 1.0000 0.5822 0.1812 0.1948 1.0000\n O O37 1.0000 0.0132 0.3186 0.9011 1.0000\n O O38 1.0000 0.9002 0.0136 0.3191 1.0000\n O O39 1.0000 0.5989 0.9174 0.1120 1.0000\n O O40 1.0000 0.1812 0.4866 0.5993 1.0000\n O O41 1.0000 0.5815 0.9004 0.3870 1.0000\n O O42 1.0000 0.3187 0.9178 0.3055 1.0000\n O O43 1.0000 0.4868 0.5991 0.1813 1.0000\n O O44 1.0000 0.3872 0.5820 0.9008 1.0000\n O O45 1.0000 0.9180 0.3054 0.3187 1.0000\n O O46 1.0000 0.1130 0.0134 0.1945 1.0000\n O O47 1.0000 0.4178 0.8188 0.8052 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7078\n_cell_length_b 5.7078\n_cell_length_c 5.8501\n_cell_angle_alpha 83.5757\n_cell_angle_beta 83.5757\n_cell_angle_gamma 101.9776\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrN2\n_chemical_formula_sum 'Cr4 N8'\n_cell_volume 183.4765\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0444 0.9639 0.9974 1\n Cr Cr1 1 0.9639 0.0444 0.4974 1\n Cr Cr2 1 0.3728 0.5436 0.9155 1\n Cr Cr3 1 0.5436 0.3728 0.4155 1\n N N4 1 0.2785 0.1536 0.4661 1\n N N5 1 0.1536 0.2785 0.9661 1\n N N6 1 0.8982 0.8631 0.2812 1\n N N7 1 0.8631 0.8982 0.7812 1\n N N8 1 0.4805 0.5504 0.6258 1\n N N9 1 0.5504 0.4805 0.1258 1\n N N10 1 0.2621 0.7988 0.9636 1\n N N11 1 0.7988 0.2621 0.4636 1\n", + "output": "data_image0\n_chemical_formula_structural Cr3N8\n_chemical_formula_sum \"Cr3 N8\"\n_cell_length_a 5.7078\n_cell_length_b 5.7078\n_cell_length_c 5.8501\n_cell_angle_alpha 83.5757\n_cell_angle_beta 83.5757\n_cell_angle_gamma 101.9776\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.9639 0.0444 0.4974 1.0000\n Cr Cr2 1.0000 0.3728 0.5436 0.9155 1.0000\n Cr Cr3 1.0000 0.5436 0.3728 0.4155 1.0000\n N N1 1.0000 0.2785 0.1536 0.4661 1.0000\n N N2 1.0000 0.1536 0.2785 0.9661 1.0000\n N N3 1.0000 0.8982 0.8631 0.2812 1.0000\n N N4 1.0000 0.8631 0.8982 0.7812 1.0000\n N N5 1.0000 0.4805 0.5504 0.6258 1.0000\n N N6 1.0000 0.5504 0.4805 0.1258 1.0000\n N N7 1.0000 0.2621 0.7988 0.9636 1.0000\n N N8 1.0000 0.7988 0.2621 0.4636 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg6NbCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9444\n_cell_length_b 6.2967\n_cell_length_c 10.9135\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6NbCd\n_chemical_formula_sum 'Mg12 Nb2 Cd2'\n_cell_volume 339.7698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2515 0.0819 1\n Mg Mg1 1 0.0000 0.7485 0.0819 1\n Mg Mg2 1 0.0000 0.0000 0.3345 1\n Mg Mg3 1 0.5000 0.7409 0.4136 1\n Mg Mg4 1 0.5000 0.2591 0.4136 1\n Mg Mg5 1 0.5000 0.0000 0.1669 1\n Mg Mg6 1 0.0000 0.7515 0.5819 1\n Mg Mg7 1 0.0000 0.2485 0.5819 1\n Mg Mg8 1 0.0000 0.5000 0.8345 1\n Mg Mg9 1 0.5000 0.2409 0.9136 1\n Mg Mg10 1 0.5000 0.7591 0.9136 1\n Mg Mg11 1 0.5000 0.5000 0.6669 1\n Nb Nb12 1 0.0000 0.5000 0.3337 1\n Nb Nb13 1 0.0000 0.0000 0.8337 1\n Cd Cd14 1 0.5000 0.5000 0.1739 1\n Cd Cd15 1 0.5000 0.0000 0.6739 1\n", + "output": "data_image0\n_chemical_formula_structural Mg11Nb2Cd2\n_chemical_formula_sum \"Mg11 Nb2 Cd2\"\n_cell_length_a 4.9444\n_cell_length_b 6.2967\n_cell_length_c 10.9135\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.7485 0.0819 1.0000\n Mg Mg2 1.0000 0.0000 0.0000 0.3345 1.0000\n Mg Mg3 1.0000 0.5000 0.7409 0.4136 1.0000\n Mg Mg4 1.0000 0.5000 0.2591 0.4136 1.0000\n Mg Mg5 1.0000 0.5000 0.0000 0.1669 1.0000\n Mg Mg6 1.0000 0.0000 0.7515 0.5819 1.0000\n Mg Mg7 1.0000 0.0000 0.2485 0.5819 1.0000\n Mg Mg8 1.0000 0.0000 0.5000 0.8345 1.0000\n Mg Mg9 1.0000 0.5000 0.2409 0.9136 1.0000\n Mg Mg10 1.0000 0.5000 0.7591 0.9136 1.0000\n Mg Mg11 1.0000 0.5000 0.5000 0.6669 1.0000\n Nb Nb1 1.0000 0.0000 0.5000 0.3337 1.0000\n Nb Nb2 1.0000 0.0000 0.0000 0.8337 1.0000\n Cd Cd1 1.0000 0.5000 0.5000 0.1739 1.0000\n Cd Cd2 1.0000 0.5000 0.0000 0.6739 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HfMg6Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9016\n_cell_length_b 6.1078\n_cell_length_c 11.1463\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMg6Mo\n_chemical_formula_sum 'Hf2 Mg12 Mo2'\n_cell_volume 333.6952\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5000 0.5000 0.1976 1\n Hf Hf1 1 0.5000 0.0000 0.6976 1\n Mg Mg2 1 0.0000 0.7460 0.0746 1\n Mg Mg3 1 0.0000 0.2540 0.0746 1\n Mg Mg4 1 0.0000 0.0000 0.3270 1\n Mg Mg5 1 0.5000 0.2571 0.4277 1\n Mg Mg6 1 0.5000 0.7429 0.4277 1\n Mg Mg7 1 0.5000 0.0000 0.1692 1\n Mg Mg8 1 0.0000 0.2460 0.5746 1\n Mg Mg9 1 0.0000 0.7540 0.5746 1\n Mg Mg10 1 0.0000 0.5000 0.8270 1\n Mg Mg11 1 0.5000 0.7571 0.9277 1\n Mg Mg12 1 0.5000 0.2429 0.9277 1\n Mg Mg13 1 0.5000 0.5000 0.6692 1\n Mo Mo14 1 0.0000 0.5000 0.3017 1\n Mo Mo15 1 0.0000 0.0000 0.8017 1\n", + "output": "data_image0\n_chemical_formula_structural HfMg12Mo2\n_chemical_formula_sum \"Hf1 Mg12 Mo2\"\n_cell_length_a 4.9016\n_cell_length_b 6.1078\n_cell_length_c 11.1463\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.5000 0.5000 0.1976 1.0000\n Mg Mg1 1.0000 0.0000 0.7460 0.0746 1.0000\n Mg Mg2 1.0000 0.0000 0.2540 0.0746 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3270 1.0000\n Mg Mg4 1.0000 0.5000 0.2571 0.4277 1.0000\n Mg Mg5 1.0000 0.5000 0.7429 0.4277 1.0000\n Mg Mg6 1.0000 0.5000 0.0000 0.1692 1.0000\n Mg Mg7 1.0000 0.0000 0.2460 0.5746 1.0000\n Mg Mg8 1.0000 0.0000 0.7540 0.5746 1.0000\n Mg Mg9 1.0000 0.0000 0.5000 0.8270 1.0000\n Mg Mg10 1.0000 0.5000 0.7571 0.9277 1.0000\n Mg Mg11 1.0000 0.5000 0.2429 0.9277 1.0000\n Mg Mg12 1.0000 0.5000 0.5000 0.6692 1.0000\n Mo Mo1 1.0000 0.0000 0.5000 0.3017 1.0000\n Mo Mo2 1.0000 0.0000 0.0000 0.8017 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2ZnB6O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6092\n_cell_length_b 6.6092\n_cell_length_c 11.6264\n_cell_angle_alpha 71.8982\n_cell_angle_beta 71.8982\n_cell_angle_gamma 68.9631\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZnB6O11\n_chemical_formula_sum 'Na4 Zn2 B12 O22'\n_cell_volume 439.0402\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2653 0.4427 0.5344 1\n Na Na1 1 0.4427 0.2653 0.0344 1\n Na Na2 1 0.7347 0.5573 0.4656 1\n Na Na3 1 0.5573 0.7347 0.9656 1\n Zn Zn4 1 0.1318 0.8682 0.7500 1\n Zn Zn5 1 0.8682 0.1318 0.2500 1\n B B6 1 0.7875 0.7402 0.6541 1\n B B7 1 0.7402 0.7875 0.1541 1\n B B8 1 0.8928 0.2940 0.9878 1\n B B9 1 0.2940 0.8928 0.4878 1\n B B10 1 0.9080 0.3247 0.7657 1\n B B11 1 0.3247 0.9080 0.2657 1\n B B12 1 0.6753 0.0920 0.7343 1\n B B13 1 0.0920 0.6753 0.2343 1\n B B14 1 0.1072 0.7060 0.0122 1\n B B15 1 0.7060 0.1072 0.5122 1\n B B16 1 0.2598 0.2125 0.8459 1\n B B17 1 0.2125 0.2598 0.3459 1\n O O18 1 0.7461 0.8383 0.7502 1\n O O19 1 0.8383 0.7461 0.2502 1\n O O20 1 0.7905 0.3728 0.8887 1\n O O21 1 0.3728 0.7905 0.3887 1\n O O22 1 0.8521 0.5162 0.6625 1\n O O23 1 0.5162 0.8521 0.1625 1\n O O24 1 0.1265 0.2299 0.9656 1\n O O25 1 0.2299 0.1265 0.4656 1\n O O26 1 0.7701 0.8735 0.5344 1\n O O27 1 0.8735 0.7701 0.0344 1\n O O28 1 0.8686 0.1314 0.7500 1\n O O29 1 0.1314 0.8686 0.2500 1\n O O30 1 0.2862 0.7615 0.6032 1\n O O31 1 0.7615 0.2862 0.1032 1\n O O32 1 0.1617 0.2539 0.7498 1\n O O33 1 0.2539 0.1617 0.2498 1\n O O34 1 0.4838 0.1479 0.8375 1\n O O35 1 0.1479 0.4838 0.3375 1\n O O36 1 0.2385 0.7138 0.8968 1\n O O37 1 0.7138 0.2385 0.3968 1\n O O38 1 0.6272 0.2095 0.6113 1\n O O39 1 0.2095 0.6272 0.1113 1\n", + "output": "data_image0\n_chemical_formula_structural Na4ZnB12O22\n_chemical_formula_sum \"Na4 Zn1 B12 O22\"\n_cell_length_a 6.6092\n_cell_length_b 6.6092\n_cell_length_c 11.6264\n_cell_angle_alpha 71.8982\n_cell_angle_beta 71.8982\n_cell_angle_gamma 68.9631\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2653 0.4427 0.5344 1.0000\n Na Na2 1.0000 0.4427 0.2653 0.0344 1.0000\n Na Na3 1.0000 0.7347 0.5573 0.4656 1.0000\n Na Na4 1.0000 0.5573 0.7347 0.9656 1.0000\n Zn Zn1 1.0000 0.1318 0.8682 0.7500 1.0000\n B B1 1.0000 0.7875 0.7402 0.6541 1.0000\n B B2 1.0000 0.7402 0.7875 0.1541 1.0000\n B B3 1.0000 0.8928 0.2940 0.9878 1.0000\n B B4 1.0000 0.2940 0.8928 0.4878 1.0000\n B B5 1.0000 0.9080 0.3247 0.7657 1.0000\n B B6 1.0000 0.3247 0.9080 0.2657 1.0000\n B B7 1.0000 0.6753 0.0920 0.7343 1.0000\n B B8 1.0000 0.0920 0.6753 0.2343 1.0000\n B B9 1.0000 0.1072 0.7060 0.0122 1.0000\n B B10 1.0000 0.7060 0.1072 0.5122 1.0000\n B B11 1.0000 0.2598 0.2125 0.8459 1.0000\n B B12 1.0000 0.2125 0.2598 0.3459 1.0000\n O O1 1.0000 0.7461 0.8383 0.7502 1.0000\n O O2 1.0000 0.8383 0.7461 0.2502 1.0000\n O O3 1.0000 0.7905 0.3728 0.8887 1.0000\n O O4 1.0000 0.3728 0.7905 0.3887 1.0000\n O O5 1.0000 0.8521 0.5162 0.6625 1.0000\n O O6 1.0000 0.5162 0.8521 0.1625 1.0000\n O O7 1.0000 0.1265 0.2299 0.9656 1.0000\n O O8 1.0000 0.2299 0.1265 0.4656 1.0000\n O O9 1.0000 0.7701 0.8735 0.5344 1.0000\n O O10 1.0000 0.8735 0.7701 0.0344 1.0000\n O O11 1.0000 0.8686 0.1314 0.7500 1.0000\n O O12 1.0000 0.1314 0.8686 0.2500 1.0000\n O O13 1.0000 0.2862 0.7615 0.6032 1.0000\n O O14 1.0000 0.7615 0.2862 0.1032 1.0000\n O O15 1.0000 0.1617 0.2539 0.7498 1.0000\n O O16 1.0000 0.2539 0.1617 0.2498 1.0000\n O O17 1.0000 0.4838 0.1479 0.8375 1.0000\n O O18 1.0000 0.1479 0.4838 0.3375 1.0000\n O O19 1.0000 0.2385 0.7138 0.8968 1.0000\n O O20 1.0000 0.7138 0.2385 0.3968 1.0000\n O O21 1.0000 0.6272 0.2095 0.6113 1.0000\n O O22 1.0000 0.2095 0.6272 0.1113 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb3B(SO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.0414\n_cell_length_b 14.0414\n_cell_length_c 14.0414\n_cell_angle_alpha 150.1167\n_cell_angle_beta 116.6354\n_cell_angle_gamma 71.6178\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3B(SO4)3\n_chemical_formula_sum 'Rb12 B4 S12 O48'\n_cell_volume 1216.1053\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2926 0.3034 0.2423 1\n Rb Rb1 1 0.2074 0.4497 0.0108 1\n Rb Rb2 1 0.9389 0.1966 0.4892 1\n Rb Rb3 1 0.5611 0.0503 0.2577 1\n Rb Rb4 1 0.7074 0.6966 0.7577 1\n Rb Rb5 1 0.7926 0.5503 0.9892 1\n Rb Rb6 1 0.0611 0.8034 0.5108 1\n Rb Rb7 1 0.4389 0.9497 0.7423 1\n Rb Rb8 1 0.5549 0.7500 0.3049 1\n Rb Rb9 1 0.9451 0.2500 0.1951 1\n Rb Rb10 1 0.4451 0.2500 0.6951 1\n Rb Rb11 1 0.0549 0.7500 0.8049 1\n B B12 1 0.6688 0.4188 0.2500 1\n B B13 1 0.8312 0.0812 0.7500 1\n B B14 1 0.3312 0.5812 0.7500 1\n B B15 1 0.1688 0.9188 0.2500 1\n S S16 1 0.4679 0.4784 0.2607 1\n S S17 1 0.0321 0.2928 0.0105 1\n S S18 1 0.7823 0.0216 0.4895 1\n S S19 1 0.7177 0.2072 0.2393 1\n S S20 1 0.5321 0.5216 0.7393 1\n S S21 1 0.9679 0.7072 0.9895 1\n S S22 1 0.2177 0.9784 0.5105 1\n S S23 1 0.2823 0.7928 0.7607 1\n S S24 1 0.8109 0.7500 0.5609 1\n S S25 1 0.6891 0.2500 0.9391 1\n S S26 1 0.1891 0.2500 0.4391 1\n S S27 1 0.3109 0.7500 0.0609 1\n O O28 1 0.7204 0.4018 0.3489 1\n O O29 1 0.7796 0.1285 0.6814 1\n O O30 1 0.9470 0.0982 0.8186 1\n O O31 1 0.5530 0.3715 0.1511 1\n O O32 1 0.2796 0.5982 0.6511 1\n O O33 1 0.2204 0.8715 0.3186 1\n O O34 1 0.0530 0.9018 0.1814 1\n O O35 1 0.4470 0.6285 0.8489 1\n O O36 1 0.3800 0.3221 0.1057 1\n O O37 1 0.1200 0.2257 0.9421 1\n O O38 1 0.7836 0.1779 0.5579 1\n O O39 1 0.7164 0.2743 0.3943 1\n O O40 1 0.6200 0.6779 0.8943 1\n O O41 1 0.8800 0.7743 0.0579 1\n O O42 1 0.2164 0.8221 0.4421 1\n O O43 1 0.2836 0.7257 0.6057 1\n O O44 1 0.1643 0.1341 0.2435 1\n O O45 1 0.3357 0.5791 0.9698 1\n O O46 1 0.1094 0.3659 0.5302 1\n O O47 1 0.3906 0.9209 0.2565 1\n O O48 1 0.8357 0.8659 0.7565 1\n O O49 1 0.6643 0.4209 0.0302 1\n O O50 1 0.8906 0.6341 0.4698 1\n O O51 1 0.6094 0.0791 0.7435 1\n O O52 1 0.6992 0.6261 0.4123 1\n O O53 1 0.8008 0.2132 0.9269 1\n O O54 1 0.7862 0.8739 0.5731 1\n O O55 1 0.7138 0.2868 0.0877 1\n O O56 1 0.3008 0.3739 0.5877 1\n O O57 1 0.1992 0.7868 0.0731 1\n O O58 1 0.2138 0.1261 0.4269 1\n O O59 1 0.2862 0.7132 0.9123 1\n O O60 1 0.4377 0.6178 0.3004 1\n O O61 1 0.0623 0.3627 0.1802 1\n O O62 1 0.6826 0.8822 0.3198 1\n O O63 1 0.8174 0.1373 0.1996 1\n O O64 1 0.5623 0.3822 0.6996 1\n O O65 1 0.9377 0.6373 0.8198 1\n O O66 1 0.3174 0.1178 0.6802 1\n O O67 1 0.1826 0.8627 0.8004 1\n O O68 1 0.5211 0.5692 0.4470 1\n O O69 1 0.9789 0.4259 0.0481 1\n O O70 1 0.8778 0.9308 0.4519 1\n O O71 1 0.6222 0.0741 0.0530 1\n O O72 1 0.4789 0.4308 0.5530 1\n O O73 1 0.0211 0.5741 0.9519 1\n O O74 1 0.1222 0.0692 0.5481 1\n O O75 1 0.3778 0.9259 0.9470 1\n", + "output": "data_image0\n_chemical_formula_structural Rb12B4S11O48\n_chemical_formula_sum \"Rb12 B4 S11 O48\"\n_cell_length_a 14.0414\n_cell_length_b 14.0414\n_cell_length_c 14.0414\n_cell_angle_alpha 150.1167\n_cell_angle_beta 116.6354\n_cell_angle_gamma 71.6178\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2926 0.3034 0.2423 1.0000\n Rb Rb2 1.0000 0.2074 0.4497 0.0108 1.0000\n Rb Rb3 1.0000 0.9389 0.1966 0.4892 1.0000\n Rb Rb4 1.0000 0.5611 0.0503 0.2577 1.0000\n Rb Rb5 1.0000 0.7074 0.6966 0.7577 1.0000\n Rb Rb6 1.0000 0.7926 0.5503 0.9892 1.0000\n Rb Rb7 1.0000 0.0611 0.8034 0.5108 1.0000\n Rb Rb8 1.0000 0.4389 0.9497 0.7423 1.0000\n Rb Rb9 1.0000 0.5549 0.7500 0.3049 1.0000\n Rb Rb10 1.0000 0.9451 0.2500 0.1951 1.0000\n Rb Rb11 1.0000 0.4451 0.2500 0.6951 1.0000\n Rb Rb12 1.0000 0.0549 0.7500 0.8049 1.0000\n B B1 1.0000 0.6688 0.4188 0.2500 1.0000\n B B2 1.0000 0.8312 0.0812 0.7500 1.0000\n B B3 1.0000 0.3312 0.5812 0.7500 1.0000\n B B4 1.0000 0.1688 0.9188 0.2500 1.0000\n S S1 1.0000 0.4679 0.4784 0.2607 1.0000\n S S2 1.0000 0.0321 0.2928 0.0105 1.0000\n S S3 1.0000 0.7823 0.0216 0.4895 1.0000\n S S4 1.0000 0.7177 0.2072 0.2393 1.0000\n S S5 1.0000 0.5321 0.5216 0.7393 1.0000\n S S6 1.0000 0.9679 0.7072 0.9895 1.0000\n S S7 1.0000 0.2177 0.9784 0.5105 1.0000\n S S8 1.0000 0.2823 0.7928 0.7607 1.0000\n S S9 1.0000 0.8109 0.7500 0.5609 1.0000\n S S10 1.0000 0.1891 0.2500 0.4391 1.0000\n S S11 1.0000 0.3109 0.7500 0.0609 1.0000\n O O1 1.0000 0.7204 0.4018 0.3489 1.0000\n O O2 1.0000 0.7796 0.1285 0.6814 1.0000\n O O3 1.0000 0.9470 0.0982 0.8186 1.0000\n O O4 1.0000 0.5530 0.3715 0.1511 1.0000\n O O5 1.0000 0.2796 0.5982 0.6511 1.0000\n O O6 1.0000 0.2204 0.8715 0.3186 1.0000\n O O7 1.0000 0.0530 0.9018 0.1814 1.0000\n O O8 1.0000 0.4470 0.6285 0.8489 1.0000\n O O9 1.0000 0.3800 0.3221 0.1057 1.0000\n O O10 1.0000 0.1200 0.2257 0.9421 1.0000\n O O11 1.0000 0.7836 0.1779 0.5579 1.0000\n O O12 1.0000 0.7164 0.2743 0.3943 1.0000\n O O13 1.0000 0.6200 0.6779 0.8943 1.0000\n O O14 1.0000 0.8800 0.7743 0.0579 1.0000\n O O15 1.0000 0.2164 0.8221 0.4421 1.0000\n O O16 1.0000 0.2836 0.7257 0.6057 1.0000\n O O17 1.0000 0.1643 0.1341 0.2435 1.0000\n O O18 1.0000 0.3357 0.5791 0.9698 1.0000\n O O19 1.0000 0.1094 0.3659 0.5302 1.0000\n O O20 1.0000 0.3906 0.9209 0.2565 1.0000\n O O21 1.0000 0.8357 0.8659 0.7565 1.0000\n O O22 1.0000 0.6643 0.4209 0.0302 1.0000\n O O23 1.0000 0.8906 0.6341 0.4698 1.0000\n O O24 1.0000 0.6094 0.0791 0.7435 1.0000\n O O25 1.0000 0.6992 0.6261 0.4123 1.0000\n O O26 1.0000 0.8008 0.2132 0.9269 1.0000\n O O27 1.0000 0.7862 0.8739 0.5731 1.0000\n O O28 1.0000 0.7138 0.2868 0.0877 1.0000\n O O29 1.0000 0.3008 0.3739 0.5877 1.0000\n O O30 1.0000 0.1992 0.7868 0.0731 1.0000\n O O31 1.0000 0.2138 0.1261 0.4269 1.0000\n O O32 1.0000 0.2862 0.7132 0.9123 1.0000\n O O33 1.0000 0.4377 0.6178 0.3004 1.0000\n O O34 1.0000 0.0623 0.3627 0.1802 1.0000\n O O35 1.0000 0.6826 0.8822 0.3198 1.0000\n O O36 1.0000 0.8174 0.1373 0.1996 1.0000\n O O37 1.0000 0.5623 0.3822 0.6996 1.0000\n O O38 1.0000 0.9377 0.6373 0.8198 1.0000\n O O39 1.0000 0.3174 0.1178 0.6802 1.0000\n O O40 1.0000 0.1826 0.8627 0.8004 1.0000\n O O41 1.0000 0.5211 0.5692 0.4470 1.0000\n O O42 1.0000 0.9789 0.4259 0.0481 1.0000\n O O43 1.0000 0.8778 0.9308 0.4519 1.0000\n O O44 1.0000 0.6222 0.0741 0.0530 1.0000\n O O45 1.0000 0.4789 0.4308 0.5530 1.0000\n O O46 1.0000 0.0211 0.5741 0.9519 1.0000\n O O47 1.0000 0.1222 0.0692 0.5481 1.0000\n O O48 1.0000 0.3778 0.9259 0.9470 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMg6Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9872\n_cell_length_b 6.2557\n_cell_length_c 10.9307\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Ga\n_chemical_formula_sum 'Li2 Mg12 Ga2'\n_cell_volume 341.0192\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.1674 1\n Li Li1 1 0.5000 0.5000 0.6674 1\n Mg Mg2 1 0.5000 0.2492 0.4165 1\n Mg Mg3 1 0.5000 0.7508 0.4165 1\n Mg Mg4 1 0.0000 0.7494 0.0851 1\n Mg Mg5 1 0.0000 0.2506 0.0851 1\n Mg Mg6 1 0.0000 0.0000 0.3321 1\n Mg Mg7 1 0.0000 0.5000 0.3314 1\n Mg Mg8 1 0.5000 0.7492 0.9165 1\n Mg Mg9 1 0.5000 0.2508 0.9165 1\n Mg Mg10 1 0.0000 0.2494 0.5851 1\n Mg Mg11 1 0.0000 0.7506 0.5851 1\n Mg Mg12 1 0.0000 0.5000 0.8321 1\n Mg Mg13 1 0.0000 0.0000 0.8314 1\n Ga Ga14 1 0.5000 0.5000 0.1659 1\n Ga Ga15 1 0.5000 0.0000 0.6659 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mg11Ga2\n_chemical_formula_sum \"Li2 Mg11 Ga2\"\n_cell_length_a 4.9872\n_cell_length_b 6.2557\n_cell_length_c 10.9307\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.1674 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.6674 1.0000\n Mg Mg1 1.0000 0.5000 0.2492 0.4165 1.0000\n Mg Mg2 1.0000 0.5000 0.7508 0.4165 1.0000\n Mg Mg3 1.0000 0.0000 0.7494 0.0851 1.0000\n Mg Mg4 1.0000 0.0000 0.2506 0.0851 1.0000\n Mg Mg5 1.0000 0.0000 0.0000 0.3321 1.0000\n Mg Mg6 1.0000 0.0000 0.5000 0.3314 1.0000\n Mg Mg7 1.0000 0.5000 0.7492 0.9165 1.0000\n Mg Mg8 1.0000 0.5000 0.2508 0.9165 1.0000\n Mg Mg9 1.0000 0.0000 0.2494 0.5851 1.0000\n Mg Mg10 1.0000 0.0000 0.7506 0.5851 1.0000\n Mg Mg11 1.0000 0.0000 0.0000 0.8314 1.0000\n Ga Ga1 1.0000 0.5000 0.5000 0.1659 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.6659 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg6VSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0253\n_cell_length_b 6.4208\n_cell_length_c 10.7031\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6VSb\n_chemical_formula_sum 'Mg12 V2 Sb2'\n_cell_volume 345.3533\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2451 0.0814 1\n Mg Mg1 1 0.0000 0.7549 0.0814 1\n Mg Mg2 1 0.0000 0.5000 0.8348 1\n Mg Mg3 1 0.5000 0.2459 0.9143 1\n Mg Mg4 1 0.5000 0.7541 0.9143 1\n Mg Mg5 1 0.5000 0.5000 0.6679 1\n Mg Mg6 1 0.0000 0.7451 0.5814 1\n Mg Mg7 1 0.0000 0.2549 0.5814 1\n Mg Mg8 1 0.0000 0.0000 0.3348 1\n Mg Mg9 1 0.5000 0.7459 0.4143 1\n Mg Mg10 1 0.5000 0.2541 0.4143 1\n Mg Mg11 1 0.5000 0.0000 0.1679 1\n V V12 1 0.0000 0.5000 0.3316 1\n V V13 1 0.0000 0.0000 0.8316 1\n Sb Sb14 1 0.5000 0.5000 0.1742 1\n Sb Sb15 1 0.5000 0.0000 0.6742 1\n", + "output": "data_image0\n_chemical_formula_structural Mg11V2Sb2\n_chemical_formula_sum \"Mg11 V2 Sb2\"\n_cell_length_a 5.0253\n_cell_length_b 6.4208\n_cell_length_c 10.7031\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.2451 0.0814 1.0000\n Mg Mg2 1.0000 0.0000 0.7549 0.0814 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.8348 1.0000\n Mg Mg4 1.0000 0.5000 0.2459 0.9143 1.0000\n Mg Mg5 1.0000 0.5000 0.7541 0.9143 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.6679 1.0000\n Mg Mg7 1.0000 0.0000 0.7451 0.5814 1.0000\n Mg Mg8 1.0000 0.0000 0.0000 0.3348 1.0000\n Mg Mg9 1.0000 0.5000 0.7459 0.4143 1.0000\n Mg Mg10 1.0000 0.5000 0.2541 0.4143 1.0000\n Mg Mg11 1.0000 0.5000 0.0000 0.1679 1.0000\n V V1 1.0000 0.0000 0.5000 0.3316 1.0000\n V V2 1.0000 0.0000 0.0000 0.8316 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.1742 1.0000\n Sb Sb2 1.0000 0.5000 0.0000 0.6742 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMg6V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0322\n_cell_length_b 6.3487\n_cell_length_c 10.7341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6V\n_chemical_formula_sum 'Li2 Mg12 V2'\n_cell_volume 342.9358\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.5000 0.8341 1\n Li Li1 1 0.0000 0.0000 0.3342 1\n Mg Mg2 1 0.0000 0.2514 0.0831 1\n Mg Mg3 1 0.0000 0.7486 0.0831 1\n Mg Mg4 1 0.5000 0.2436 0.9126 1\n Mg Mg5 1 0.5000 0.7564 0.9126 1\n Mg Mg6 1 0.5000 0.5000 0.1726 1\n Mg Mg7 1 0.5000 0.5000 0.6683 1\n Mg Mg8 1 0.0000 0.7514 0.5831 1\n Mg Mg9 1 0.0000 0.2486 0.5831 1\n Mg Mg10 1 0.5000 0.7436 0.4126 1\n Mg Mg11 1 0.5000 0.2564 0.4126 1\n Mg Mg12 1 0.5000 0.0000 0.6726 1\n Mg Mg13 1 0.5000 0.0000 0.1683 1\n V V14 1 0.0000 0.5000 0.3336 1\n V V15 1 0.0000 0.0000 0.8336 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mg11V2\n_chemical_formula_sum \"Li2 Mg11 V2\"\n_cell_length_a 5.0322\n_cell_length_b 6.3487\n_cell_length_c 10.7341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.5000 0.8341 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.3342 1.0000\n Mg Mg1 1.0000 0.0000 0.2514 0.0831 1.0000\n Mg Mg2 1.0000 0.0000 0.7486 0.0831 1.0000\n Mg Mg3 1.0000 0.5000 0.7564 0.9126 1.0000\n Mg Mg4 1.0000 0.5000 0.5000 0.1726 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.6683 1.0000\n Mg Mg6 1.0000 0.0000 0.7514 0.5831 1.0000\n Mg Mg7 1.0000 0.0000 0.2486 0.5831 1.0000\n Mg Mg8 1.0000 0.5000 0.7436 0.4126 1.0000\n Mg Mg9 1.0000 0.5000 0.2564 0.4126 1.0000\n Mg Mg10 1.0000 0.5000 0.0000 0.6726 1.0000\n Mg Mg11 1.0000 0.5000 0.0000 0.1683 1.0000\n V V1 1.0000 0.0000 0.5000 0.3336 1.0000\n V V2 1.0000 0.0000 0.0000 0.8336 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg6CdFe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8800\n_cell_length_b 6.1348\n_cell_length_c 10.4281\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdFe\n_chemical_formula_sum 'Mg12 Cd2 Fe2'\n_cell_volume 312.1910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.2510 0.0848 1\n Mg Mg1 1 0.0000 0.7490 0.0848 1\n Mg Mg2 1 0.0000 0.5000 0.8357 1\n Mg Mg3 1 0.5000 0.2336 0.9072 1\n Mg Mg4 1 0.5000 0.7664 0.9072 1\n Mg Mg5 1 0.5000 0.5000 0.6637 1\n Mg Mg6 1 0.0000 0.7510 0.5848 1\n Mg Mg7 1 0.0000 0.2490 0.5848 1\n Mg Mg8 1 0.0000 0.0000 0.3357 1\n Mg Mg9 1 0.5000 0.7336 0.4072 1\n Mg Mg10 1 0.5000 0.2664 0.4072 1\n Mg Mg11 1 0.5000 0.0000 0.1637 1\n Cd Cd12 1 0.5000 0.5000 0.1691 1\n Cd Cd13 1 0.5000 0.0000 0.6691 1\n Fe Fe14 1 0.0000 0.5000 0.3475 1\n Fe Fe15 1 0.0000 0.0000 0.8475 1\n", + "output": "data_image0\n_chemical_formula_structural Mg11Cd2Fe2\n_chemical_formula_sum \"Mg11 Cd2 Fe2\"\n_cell_length_a 4.8800\n_cell_length_b 6.1348\n_cell_length_c 10.4281\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.7490 0.0848 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.8357 1.0000\n Mg Mg3 1.0000 0.5000 0.2336 0.9072 1.0000\n Mg Mg4 1.0000 0.5000 0.7664 0.9072 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.6637 1.0000\n Mg Mg6 1.0000 0.0000 0.7510 0.5848 1.0000\n Mg Mg7 1.0000 0.0000 0.2490 0.5848 1.0000\n Mg Mg8 1.0000 0.0000 0.0000 0.3357 1.0000\n Mg Mg9 1.0000 0.5000 0.7336 0.4072 1.0000\n Mg Mg10 1.0000 0.5000 0.2664 0.4072 1.0000\n Mg Mg11 1.0000 0.5000 0.0000 0.1637 1.0000\n Cd Cd1 1.0000 0.5000 0.5000 0.1691 1.0000\n Cd Cd2 1.0000 0.5000 0.0000 0.6691 1.0000\n Fe Fe1 1.0000 0.0000 0.5000 0.3475 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.8475 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsMg14Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4875\n_cell_length_b 6.5603\n_cell_length_c 10.5115\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.3721\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMg14Mo\n_chemical_formula_sum 'Cs1 Mg14 Mo1'\n_cell_volume 385.9690\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1359 0.3179 0.1250 1\n Mg Mg1 1 0.1740 0.3370 0.6250 1\n Mg Mg2 1 0.1678 0.8339 0.6250 1\n Mg Mg3 1 0.6512 0.3261 0.1250 1\n Mg Mg4 1 0.6669 0.3421 0.6250 1\n Mg Mg5 1 0.6512 0.8251 0.1250 1\n Mg Mg6 1 0.6669 0.8248 0.6250 1\n Mg Mg7 1 0.3362 0.1518 0.3815 1\n Mg Mg8 1 0.3362 0.1518 0.8685 1\n Mg Mg9 1 0.3362 0.6844 0.3815 1\n Mg Mg10 1 0.3362 0.6844 0.8685 1\n Mg Mg11 1 0.8194 0.1597 0.4010 1\n Mg Mg12 1 0.8194 0.1597 0.8490 1\n Mg Mg13 1 0.8484 0.6742 0.3593 1\n Mg Mg14 1 0.8484 0.6742 0.8907 1\n Mo Mo15 1 0.2058 0.8529 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural CsMg13Mo\n_chemical_formula_sum \"Cs1 Mg13 Mo1\"\n_cell_length_a 6.4875\n_cell_length_b 6.5603\n_cell_length_c 10.5115\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.3721\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1359 0.3179 0.1250 1.0000\n Mg Mg1 1.0000 0.1740 0.3370 0.6250 1.0000\n Mg Mg2 1.0000 0.1678 0.8339 0.6250 1.0000\n Mg Mg3 1.0000 0.6512 0.3261 0.1250 1.0000\n Mg Mg4 1.0000 0.6669 0.3421 0.6250 1.0000\n Mg Mg5 1.0000 0.6512 0.8251 0.1250 1.0000\n Mg Mg6 1.0000 0.6669 0.8248 0.6250 1.0000\n Mg Mg7 1.0000 0.3362 0.1518 0.3815 1.0000\n Mg Mg8 1.0000 0.3362 0.1518 0.8685 1.0000\n Mg Mg9 1.0000 0.3362 0.6844 0.8685 1.0000\n Mg Mg10 1.0000 0.8194 0.1597 0.4010 1.0000\n Mg Mg11 1.0000 0.8194 0.1597 0.8490 1.0000\n Mg Mg12 1.0000 0.8484 0.6742 0.3593 1.0000\n Mg Mg13 1.0000 0.8484 0.6742 0.8907 1.0000\n Mo Mo1 1.0000 0.2058 0.8529 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3723\n_cell_length_b 6.3723\n_cell_length_c 10.1374\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum 'Ce1 Mg14 Ga1'\n_cell_volume 356.4894\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1667 0.3333 0.1250 1\n Mg Mg1 1 0.1814 0.8407 0.1250 1\n Mg Mg2 1 0.1601 0.8301 0.6250 1\n Mg Mg3 1 0.6593 0.3186 0.1250 1\n Mg Mg4 1 0.6699 0.3399 0.6250 1\n Mg Mg5 1 0.6593 0.8407 0.1250 1\n Mg Mg6 1 0.6699 0.8301 0.6250 1\n Mg Mg7 1 0.3327 0.1673 0.3850 1\n Mg Mg8 1 0.3327 0.1673 0.8650 1\n Mg Mg9 1 0.3327 0.6654 0.3850 1\n Mg Mg10 1 0.3327 0.6654 0.8650 1\n Mg Mg11 1 0.8346 0.1673 0.3850 1\n Mg Mg12 1 0.8346 0.1673 0.8650 1\n Mg Mg13 1 0.8333 0.6667 0.3619 1\n Mg Mg14 1 0.8333 0.6667 0.8881 1\n Ga Ga15 1 0.1667 0.3333 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural CeMg13Ga\n_chemical_formula_sum \"Ce1 Mg13 Ga1\"\n_cell_length_a 6.3723\n_cell_length_b 6.3723\n_cell_length_c 10.1374\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1601 0.8301 0.6250 1.0000\n Mg Mg2 1.0000 0.6593 0.3186 0.1250 1.0000\n Mg Mg3 1.0000 0.6699 0.3399 0.6250 1.0000\n Mg Mg4 1.0000 0.6593 0.8407 0.1250 1.0000\n Mg Mg5 1.0000 0.6699 0.8301 0.6250 1.0000\n Mg Mg6 1.0000 0.3327 0.1673 0.3850 1.0000\n Mg Mg7 1.0000 0.3327 0.1673 0.8650 1.0000\n Mg Mg8 1.0000 0.3327 0.6654 0.3850 1.0000\n Mg Mg9 1.0000 0.3327 0.6654 0.8650 1.0000\n Mg Mg10 1.0000 0.8346 0.1673 0.3850 1.0000\n Mg Mg11 1.0000 0.8346 0.1673 0.8650 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3619 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.8881 1.0000\n Ga Ga1 1.0000 0.1667 0.3333 0.6250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5080\n_cell_length_b 6.3343\n_cell_length_c 10.3012\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1208\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg14Ga\n_chemical_formula_sum 'Ce1 Mg14 Ga1'\n_cell_volume 370.9773\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1503 0.3251 0.1250 1\n Mg Mg1 1 0.1651 0.3326 0.6250 1\n Mg Mg2 1 0.1605 0.8303 0.6250 1\n Mg Mg3 1 0.6467 0.3152 0.1250 1\n Mg Mg4 1 0.6658 0.3370 0.6250 1\n Mg Mg5 1 0.6467 0.8315 0.1250 1\n Mg Mg6 1 0.6658 0.8288 0.6250 1\n Mg Mg7 1 0.3374 0.1666 0.3801 1\n Mg Mg8 1 0.3374 0.1666 0.8699 1\n Mg Mg9 1 0.3374 0.6709 0.3801 1\n Mg Mg10 1 0.3374 0.6709 0.8699 1\n Mg Mg11 1 0.8314 0.1657 0.3845 1\n Mg Mg12 1 0.8314 0.1657 0.8655 1\n Mg Mg13 1 0.8460 0.6730 0.3584 1\n Mg Mg14 1 0.8460 0.6730 0.8916 1\n Ga Ga15 1 0.1944 0.8472 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural CeMg13Ga\n_chemical_formula_sum \"Ce1 Mg13 Ga1\"\n_cell_length_a 6.5080\n_cell_length_b 6.3343\n_cell_length_c 10.3012\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1208\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1503 0.3251 0.1250 1.0000\n Mg Mg1 1.0000 0.1605 0.8303 0.6250 1.0000\n Mg Mg2 1.0000 0.6467 0.3152 0.1250 1.0000\n Mg Mg3 1.0000 0.6658 0.3370 0.6250 1.0000\n Mg Mg4 1.0000 0.6467 0.8315 0.1250 1.0000\n Mg Mg5 1.0000 0.6658 0.8288 0.6250 1.0000\n Mg Mg6 1.0000 0.3374 0.1666 0.3801 1.0000\n Mg Mg7 1.0000 0.3374 0.1666 0.8699 1.0000\n Mg Mg8 1.0000 0.3374 0.6709 0.3801 1.0000\n Mg Mg9 1.0000 0.3374 0.6709 0.8699 1.0000\n Mg Mg10 1.0000 0.8314 0.1657 0.3845 1.0000\n Mg Mg11 1.0000 0.8314 0.1657 0.8655 1.0000\n Mg Mg12 1.0000 0.8460 0.6730 0.3584 1.0000\n Mg Mg13 1.0000 0.8460 0.6730 0.8916 1.0000\n Ga Ga1 1.0000 0.1944 0.8472 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrLiMg14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6089\n_cell_length_b 6.6089\n_cell_length_c 10.3709\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiMg14\n_chemical_formula_sum 'Sr1 Li1 Mg14'\n_cell_volume 392.2868\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1667 0.3333 0.6250 1\n Li Li1 1 0.1667 0.3333 0.1250 1\n Mg Mg2 1 0.1677 0.8339 0.1250 1\n Mg Mg3 1 0.1742 0.8371 0.6250 1\n Mg Mg4 1 0.6661 0.3323 0.1250 1\n Mg Mg5 1 0.6629 0.3258 0.6250 1\n Mg Mg6 1 0.6661 0.8339 0.1250 1\n Mg Mg7 1 0.6629 0.8371 0.6250 1\n Mg Mg8 1 0.3365 0.1635 0.3646 1\n Mg Mg9 1 0.3365 0.1635 0.8854 1\n Mg Mg10 1 0.3365 0.6730 0.3646 1\n Mg Mg11 1 0.3365 0.6730 0.8854 1\n Mg Mg12 1 0.8270 0.1635 0.3646 1\n Mg Mg13 1 0.8270 0.1635 0.8854 1\n Mg Mg14 1 0.8333 0.6667 0.3793 1\n Mg Mg15 1 0.8333 0.6667 0.8707 1\n", + "output": "data_image0\n_chemical_formula_structural SrLiMg13\n_chemical_formula_sum \"Sr1 Li1 Mg13\"\n_cell_length_a 6.6089\n_cell_length_b 6.6089\n_cell_length_c 10.3709\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1667 0.3333 0.6250 1.0000\n Li Li1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1677 0.8339 0.1250 1.0000\n Mg Mg2 1.0000 0.1742 0.8371 0.6250 1.0000\n Mg Mg3 1.0000 0.6661 0.3323 0.1250 1.0000\n Mg Mg4 1.0000 0.6629 0.3258 0.6250 1.0000\n Mg Mg5 1.0000 0.6661 0.8339 0.1250 1.0000\n Mg Mg6 1.0000 0.3365 0.1635 0.3646 1.0000\n Mg Mg7 1.0000 0.3365 0.1635 0.8854 1.0000\n Mg Mg8 1.0000 0.3365 0.6730 0.3646 1.0000\n Mg Mg9 1.0000 0.3365 0.6730 0.8854 1.0000\n Mg Mg10 1.0000 0.8270 0.1635 0.3646 1.0000\n Mg Mg11 1.0000 0.8270 0.1635 0.8854 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3793 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.8707 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KSrMg14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7250\n_cell_length_b 6.6549\n_cell_length_c 10.8096\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.6554\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrMg14\n_chemical_formula_sum 'K1 Sr1 Mg14'\n_cell_volume 420.4093\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1690 0.3345 0.1250 1\n Sr Sr1 1 0.1701 0.8350 0.1250 1\n Mg Mg2 1 0.1655 0.3328 0.6250 1\n Mg Mg3 1 0.1659 0.8330 0.6250 1\n Mg Mg4 1 0.6637 0.3345 0.1250 1\n Mg Mg5 1 0.6671 0.3327 0.6250 1\n Mg Mg6 1 0.6637 0.8293 0.1250 1\n Mg Mg7 1 0.6671 0.8344 0.6250 1\n Mg Mg8 1 0.3439 0.1707 0.3949 1\n Mg Mg9 1 0.3439 0.1707 0.8551 1\n Mg Mg10 1 0.3439 0.6732 0.3949 1\n Mg Mg11 1 0.3439 0.6732 0.8551 1\n Mg Mg12 1 0.8221 0.1611 0.3826 1\n Mg Mg13 1 0.8221 0.1611 0.8674 1\n Mg Mg14 1 0.8241 0.6620 0.3816 1\n Mg Mg15 1 0.8241 0.6620 0.8684 1\n", + "output": "data_image0\n_chemical_formula_structural KSrMg13\n_chemical_formula_sum \"K1 Sr1 Mg13\"\n_cell_length_a 6.7250\n_cell_length_b 6.6549\n_cell_length_c 10.8096\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.6554\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1690 0.3345 0.1250 1.0000\n Sr Sr1 1.0000 0.1701 0.8350 0.1250 1.0000\n Mg Mg1 1.0000 0.1655 0.3328 0.6250 1.0000\n Mg Mg2 1.0000 0.1659 0.8330 0.6250 1.0000\n Mg Mg3 1.0000 0.6637 0.3345 0.1250 1.0000\n Mg Mg4 1.0000 0.6671 0.3327 0.6250 1.0000\n Mg Mg5 1.0000 0.6637 0.8293 0.1250 1.0000\n Mg Mg6 1.0000 0.6671 0.8344 0.6250 1.0000\n Mg Mg7 1.0000 0.3439 0.1707 0.8551 1.0000\n Mg Mg8 1.0000 0.3439 0.6732 0.3949 1.0000\n Mg Mg9 1.0000 0.3439 0.6732 0.8551 1.0000\n Mg Mg10 1.0000 0.8221 0.1611 0.3826 1.0000\n Mg Mg11 1.0000 0.8221 0.1611 0.8674 1.0000\n Mg Mg12 1.0000 0.8241 0.6620 0.3816 1.0000\n Mg Mg13 1.0000 0.8241 0.6620 0.8684 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg14NbCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2947\n_cell_length_b 6.2632\n_cell_length_c 9.9281\n_cell_angle_alpha 89.9994\n_cell_angle_beta 90.0008\n_cell_angle_gamma 119.8339\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14NbCu\n_chemical_formula_sum 'Mg14 Nb1 Cu1'\n_cell_volume 339.5445\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1681 0.3340 0.6250 1\n Mg Mg1 1 0.1693 0.8346 0.6250 1\n Mg Mg2 1 0.6621 0.3374 0.1250 1\n Mg Mg3 1 0.6654 0.3320 0.6250 1\n Mg Mg4 1 0.6621 0.8246 0.1250 1\n Mg Mg5 1 0.6655 0.8334 0.6250 1\n Mg Mg6 1 0.3258 0.1623 0.3623 1\n Mg Mg7 1 0.3258 0.1623 0.8877 1\n Mg Mg8 1 0.3258 0.6635 0.3623 1\n Mg Mg9 1 0.3258 0.6635 0.8877 1\n Mg Mg10 1 0.8438 0.1719 0.3639 1\n Mg Mg11 1 0.8438 0.1719 0.8862 1\n Mg Mg12 1 0.8435 0.6717 0.3722 1\n Mg Mg13 1 0.8435 0.6717 0.8778 1\n Nb Nb14 1 0.1573 0.8286 0.1250 1\n Cu Cu15 1 0.1724 0.3362 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg13NbCu\n_chemical_formula_sum \"Mg13 Nb1 Cu1\"\n_cell_length_a 6.2947\n_cell_length_b 6.2632\n_cell_length_c 9.9281\n_cell_angle_alpha 89.9994\n_cell_angle_beta 90.0008\n_cell_angle_gamma 119.8339\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1681 0.3340 0.6250 1.0000\n Mg Mg2 1.0000 0.1693 0.8346 0.6250 1.0000\n Mg Mg3 1.0000 0.6621 0.3374 0.1250 1.0000\n Mg Mg4 1.0000 0.6654 0.3320 0.6250 1.0000\n Mg Mg5 1.0000 0.6621 0.8246 0.1250 1.0000\n Mg Mg6 1.0000 0.6655 0.8334 0.6250 1.0000\n Mg Mg7 1.0000 0.3258 0.1623 0.3623 1.0000\n Mg Mg8 1.0000 0.3258 0.1623 0.8877 1.0000\n Mg Mg9 1.0000 0.3258 0.6635 0.8877 1.0000\n Mg Mg10 1.0000 0.8438 0.1719 0.3639 1.0000\n Mg Mg11 1.0000 0.8438 0.1719 0.8862 1.0000\n Mg Mg12 1.0000 0.8435 0.6717 0.3722 1.0000\n Mg Mg13 1.0000 0.8435 0.6717 0.8778 1.0000\n Nb Nb1 1.0000 0.1573 0.8286 0.1250 1.0000\n Cu Cu1 1.0000 0.1724 0.3362 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Te2MoW3(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3455\n_cell_length_b 3.3455\n_cell_length_c 39.7067\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoW3(Se2S)2\n_chemical_formula_sum 'Te2 Mo1 W3 Se4 S2'\n_cell_volume 384.8753\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.6667 0.3333 0.4215 1\n Te Te1 1 0.6667 0.3333 0.5176 1\n Mo Mo2 1 0.3333 0.6667 0.0939 1\n W W3 1 0.3333 0.6667 0.4695 1\n W W4 1 0.6667 0.3333 0.2810 1\n W W5 1 0.6667 0.3333 0.6585 1\n Se Se6 1 0.3333 0.6667 0.3231 1\n Se Se7 1 0.3333 0.6667 0.7006 1\n Se Se8 1 0.3333 0.6667 0.2388 1\n Se Se9 1 0.3333 0.6667 0.6164 1\n S S10 1 0.6667 0.3333 0.0557 1\n S S11 1 0.6667 0.3333 0.1321 1\n", + "output": "data_image0\n_chemical_formula_structural Te2MoW3Se3S2\n_chemical_formula_sum \"Te2 Mo1 W3 Se3 S2\"\n_cell_length_a 3.3455\n_cell_length_b 3.3455\n_cell_length_c 39.7067\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.6667 0.3333 0.4215 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.5176 1.0000\n Mo Mo1 1.0000 0.3333 0.6667 0.0939 1.0000\n W W1 1.0000 0.3333 0.6667 0.4695 1.0000\n W W2 1.0000 0.6667 0.3333 0.2810 1.0000\n W W3 1.0000 0.6667 0.3333 0.6585 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.3231 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.7006 1.0000\n Se Se3 1.0000 0.3333 0.6667 0.2388 1.0000\n S S1 1.0000 0.6667 0.3333 0.0557 1.0000\n S S2 1.0000 0.6667 0.3333 0.1321 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Te6Mo3WS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4575\n_cell_length_b 3.4575\n_cell_length_c 39.2637\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te6Mo3WS2\n_chemical_formula_sum 'Te6 Mo3 W1 S2'\n_cell_volume 406.4765\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.3333 0.6667 0.3289 1\n Te Te1 1 0.3333 0.6667 0.7049 1\n Te Te2 1 0.6667 0.3333 0.4225 1\n Te Te3 1 0.6667 0.3333 0.5166 1\n Te Te4 1 0.3333 0.6667 0.2342 1\n Te Te5 1 0.3333 0.6667 0.6107 1\n Mo Mo6 1 0.3333 0.6667 0.0940 1\n Mo Mo7 1 0.3333 0.6667 0.4696 1\n Mo Mo8 1 0.6667 0.3333 0.6578 1\n W W9 1 0.6667 0.3333 0.2815 1\n S S10 1 0.6667 0.3333 0.0561 1\n S S11 1 0.6667 0.3333 0.1320 1\n", + "output": "data_image0\n_chemical_formula_structural Te5Mo3WS2\n_chemical_formula_sum \"Te5 Mo3 W1 S2\"\n_cell_length_a 3.4575\n_cell_length_b 3.4575\n_cell_length_c 39.2637\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.3333 0.6667 0.3289 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.4225 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.5166 1.0000\n Te Te4 1.0000 0.3333 0.6667 0.2342 1.0000\n Te Te5 1.0000 0.3333 0.6667 0.6107 1.0000\n Mo Mo1 1.0000 0.3333 0.6667 0.0940 1.0000\n Mo Mo2 1.0000 0.3333 0.6667 0.4696 1.0000\n Mo Mo3 1.0000 0.6667 0.3333 0.6578 1.0000\n W W1 1.0000 0.6667 0.3333 0.2815 1.0000\n S S1 1.0000 0.6667 0.3333 0.0561 1.0000\n S S2 1.0000 0.6667 0.3333 0.1320 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg14ZrNb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4309\n_cell_length_b 6.1460\n_cell_length_c 10.1771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.5448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14ZrNb\n_chemical_formula_sum 'Mg14 Zr1 Nb1'\n_cell_volume 353.3497\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1655 0.3328 0.6250 1\n Mg Mg1 1 0.1638 0.8319 0.6250 1\n Mg Mg2 1 0.6571 0.3265 0.1250 1\n Mg Mg3 1 0.6642 0.3332 0.6250 1\n Mg Mg4 1 0.6571 0.8305 0.1250 1\n Mg Mg5 1 0.6642 0.8309 0.6250 1\n Mg Mg6 1 0.3345 0.1636 0.3707 1\n Mg Mg7 1 0.3345 0.1636 0.8793 1\n Mg Mg8 1 0.3345 0.6709 0.3707 1\n Mg Mg9 1 0.3345 0.6709 0.8793 1\n Mg Mg10 1 0.8400 0.1700 0.3749 1\n Mg Mg11 1 0.8400 0.1700 0.8751 1\n Mg Mg12 1 0.8460 0.6730 0.3675 1\n Mg Mg13 1 0.8460 0.6730 0.8825 1\n Zr Zr14 1 0.1584 0.3292 0.1250 1\n Nb Nb15 1 0.1601 0.8300 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg13ZrNb\n_chemical_formula_sum \"Mg13 Zr1 Nb1\"\n_cell_length_a 6.4309\n_cell_length_b 6.1460\n_cell_length_c 10.1771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.5448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1655 0.3328 0.6250 1.0000\n Mg Mg2 1.0000 0.1638 0.8319 0.6250 1.0000\n Mg Mg3 1.0000 0.6642 0.3332 0.6250 1.0000\n Mg Mg4 1.0000 0.6571 0.8305 0.1250 1.0000\n Mg Mg5 1.0000 0.6642 0.8309 0.6250 1.0000\n Mg Mg6 1.0000 0.3345 0.1636 0.3707 1.0000\n Mg Mg7 1.0000 0.3345 0.1636 0.8793 1.0000\n Mg Mg8 1.0000 0.3345 0.6709 0.3707 1.0000\n Mg Mg9 1.0000 0.3345 0.6709 0.8793 1.0000\n Mg Mg10 1.0000 0.8400 0.1700 0.3749 1.0000\n Mg Mg11 1.0000 0.8400 0.1700 0.8751 1.0000\n Mg Mg12 1.0000 0.8460 0.6730 0.3675 1.0000\n Mg Mg13 1.0000 0.8460 0.6730 0.8825 1.0000\n Zr Zr1 1.0000 0.1584 0.3292 0.1250 1.0000\n Nb Nb1 1.0000 0.1601 0.8300 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4783\n_cell_length_b 6.2637\n_cell_length_c 10.3781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.9099\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg14Ga\n_chemical_formula_sum 'Y1 Mg14 Ga1'\n_cell_volume 368.6430\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.1518 0.3259 0.1250 1\n Mg Mg1 1 0.1665 0.3333 0.6250 1\n Mg Mg2 1 0.1615 0.8307 0.6250 1\n Mg Mg3 1 0.6497 0.3185 0.1250 1\n Mg Mg4 1 0.6654 0.3367 0.6250 1\n Mg Mg5 1 0.6497 0.8312 0.1250 1\n Mg Mg6 1 0.6654 0.8287 0.6250 1\n Mg Mg7 1 0.3369 0.1664 0.3794 1\n Mg Mg8 1 0.3369 0.1664 0.8706 1\n Mg Mg9 1 0.3369 0.6705 0.3794 1\n Mg Mg10 1 0.3369 0.6705 0.8706 1\n Mg Mg11 1 0.8329 0.1664 0.3842 1\n Mg Mg12 1 0.8329 0.1664 0.8658 1\n Mg Mg13 1 0.8441 0.6721 0.3621 1\n Mg Mg14 1 0.8441 0.6721 0.8879 1\n Ga Ga15 1 0.1887 0.8443 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural YMg13Ga\n_chemical_formula_sum \"Y1 Mg13 Ga1\"\n_cell_length_a 6.4783\n_cell_length_b 6.2637\n_cell_length_c 10.3781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.9099\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.1518 0.3259 0.1250 1.0000\n Mg Mg1 1.0000 0.1665 0.3333 0.6250 1.0000\n Mg Mg2 1.0000 0.1615 0.8307 0.6250 1.0000\n Mg Mg3 1.0000 0.6654 0.3367 0.6250 1.0000\n Mg Mg4 1.0000 0.6497 0.8312 0.1250 1.0000\n Mg Mg5 1.0000 0.6654 0.8287 0.6250 1.0000\n Mg Mg6 1.0000 0.3369 0.1664 0.3794 1.0000\n Mg Mg7 1.0000 0.3369 0.1664 0.8706 1.0000\n Mg Mg8 1.0000 0.3369 0.6705 0.3794 1.0000\n Mg Mg9 1.0000 0.3369 0.6705 0.8706 1.0000\n Mg Mg10 1.0000 0.8329 0.1664 0.3842 1.0000\n Mg Mg11 1.0000 0.8329 0.1664 0.8658 1.0000\n Mg Mg12 1.0000 0.8441 0.6721 0.3621 1.0000\n Mg Mg13 1.0000 0.8441 0.6721 0.8879 1.0000\n Ga Ga1 1.0000 0.1887 0.8443 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMg14Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3244\n_cell_length_b 6.3405\n_cell_length_c 10.1561\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg14Zn\n_chemical_formula_sum 'Li1 Mg14 Zn1'\n_cell_volume 352.3929\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1647 0.8323 0.1250 1\n Mg Mg1 1 0.1678 0.3339 0.6250 1\n Mg Mg2 1 0.1679 0.8340 0.6250 1\n Mg Mg3 1 0.6694 0.3370 0.1250 1\n Mg Mg4 1 0.6658 0.3327 0.6250 1\n Mg Mg5 1 0.6694 0.8323 0.1250 1\n Mg Mg6 1 0.6658 0.8331 0.6250 1\n Mg Mg7 1 0.3292 0.1666 0.3677 1\n Mg Mg8 1 0.3292 0.1666 0.8823 1\n Mg Mg9 1 0.3292 0.6626 0.3677 1\n Mg Mg10 1 0.3292 0.6626 0.8823 1\n Mg Mg11 1 0.8373 0.1686 0.3698 1\n Mg Mg12 1 0.8373 0.1686 0.8802 1\n Mg Mg13 1 0.8344 0.6672 0.3751 1\n Mg Mg14 1 0.8344 0.6672 0.8749 1\n Zn Zn15 1 0.1693 0.3347 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural LiMg13Zn\n_chemical_formula_sum \"Li1 Mg13 Zn1\"\n_cell_length_a 6.3244\n_cell_length_b 6.3405\n_cell_length_c 10.1561\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1647 0.8323 0.1250 1.0000\n Mg Mg1 1.0000 0.1678 0.3339 0.6250 1.0000\n Mg Mg2 1.0000 0.1679 0.8340 0.6250 1.0000\n Mg Mg3 1.0000 0.6694 0.3370 0.1250 1.0000\n Mg Mg4 1.0000 0.6658 0.3327 0.6250 1.0000\n Mg Mg5 1.0000 0.6694 0.8323 0.1250 1.0000\n Mg Mg6 1.0000 0.6658 0.8331 0.6250 1.0000\n Mg Mg7 1.0000 0.3292 0.1666 0.8823 1.0000\n Mg Mg8 1.0000 0.3292 0.6626 0.3677 1.0000\n Mg Mg9 1.0000 0.3292 0.6626 0.8823 1.0000\n Mg Mg10 1.0000 0.8373 0.1686 0.3698 1.0000\n Mg Mg11 1.0000 0.8373 0.1686 0.8802 1.0000\n Mg Mg12 1.0000 0.8344 0.6672 0.3751 1.0000\n Mg Mg13 1.0000 0.8344 0.6672 0.8749 1.0000\n Zn Zn1 1.0000 0.1693 0.3347 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaMg14Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4212\n_cell_length_b 6.4212\n_cell_length_c 10.4765\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg14Ga\n_chemical_formula_sum 'Ca1 Mg14 Ga1'\n_cell_volume 374.0917\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1667 0.3333 0.1250 1\n Mg Mg1 1 0.1728 0.8364 0.1250 1\n Mg Mg2 1 0.1643 0.8321 0.6250 1\n Mg Mg3 1 0.6636 0.3272 0.1250 1\n Mg Mg4 1 0.6679 0.3357 0.6250 1\n Mg Mg5 1 0.6636 0.8364 0.1250 1\n Mg Mg6 1 0.6679 0.8321 0.6250 1\n Mg Mg7 1 0.3334 0.1666 0.3821 1\n Mg Mg8 1 0.3334 0.1666 0.8679 1\n Mg Mg9 1 0.3334 0.6667 0.3821 1\n Mg Mg10 1 0.3334 0.6667 0.8679 1\n Mg Mg11 1 0.8333 0.1666 0.3821 1\n Mg Mg12 1 0.8333 0.1666 0.8679 1\n Mg Mg13 1 0.8333 0.6667 0.3711 1\n Mg Mg14 1 0.8333 0.6667 0.8789 1\n Ga Ga15 1 0.1667 0.3333 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural CaMg14\n_chemical_formula_sum \"Ca1 Mg14\"\n_cell_length_a 6.4212\n_cell_length_b 6.4212\n_cell_length_c 10.4765\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1667 0.3333 0.1250 1.0000\n Mg Mg1 1.0000 0.1728 0.8364 0.1250 1.0000\n Mg Mg2 1.0000 0.1643 0.8321 0.6250 1.0000\n Mg Mg3 1.0000 0.6636 0.3272 0.1250 1.0000\n Mg Mg4 1.0000 0.6679 0.3357 0.6250 1.0000\n Mg Mg5 1.0000 0.6636 0.8364 0.1250 1.0000\n Mg Mg6 1.0000 0.6679 0.8321 0.6250 1.0000\n Mg Mg7 1.0000 0.3334 0.1666 0.3821 1.0000\n Mg Mg8 1.0000 0.3334 0.1666 0.8679 1.0000\n Mg Mg9 1.0000 0.3334 0.6667 0.3821 1.0000\n Mg Mg10 1.0000 0.3334 0.6667 0.8679 1.0000\n Mg Mg11 1.0000 0.8333 0.1666 0.3821 1.0000\n Mg Mg12 1.0000 0.8333 0.1666 0.8679 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.3711 1.0000\n Mg Mg14 1.0000 0.8333 0.6667 0.8789 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbMg14Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4908\n_cell_length_b 6.4908\n_cell_length_c 10.4237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMg14Mn\n_chemical_formula_sum 'Rb1 Mg14 Mn1'\n_cell_volume 380.3214\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.1667 0.3333 0.6250 1\n Mg Mg1 1 0.1549 0.8275 0.1250 1\n Mg Mg2 1 0.1773 0.8386 0.6250 1\n Mg Mg3 1 0.6725 0.3451 0.1250 1\n Mg Mg4 1 0.6614 0.3227 0.6250 1\n Mg Mg5 1 0.6725 0.8275 0.1250 1\n Mg Mg6 1 0.6614 0.8386 0.6250 1\n Mg Mg7 1 0.3295 0.1705 0.3426 1\n Mg Mg8 1 0.3295 0.1705 0.9074 1\n Mg Mg9 1 0.3295 0.6590 0.3426 1\n Mg Mg10 1 0.3295 0.6590 0.9074 1\n Mg Mg11 1 0.8410 0.1705 0.3426 1\n Mg Mg12 1 0.8410 0.1705 0.9074 1\n Mg Mg13 1 0.8333 0.6667 0.3836 1\n Mg Mg14 1 0.8333 0.6667 0.8664 1\n Mn Mn15 1 0.1667 0.3333 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural RbMg13Mn\n_chemical_formula_sum \"Rb1 Mg13 Mn1\"\n_cell_length_a 6.4908\n_cell_length_b 6.4908\n_cell_length_c 10.4237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.1667 0.3333 0.6250 1.0000\n Mg Mg1 1.0000 0.1549 0.8275 0.1250 1.0000\n Mg Mg2 1.0000 0.1773 0.8386 0.6250 1.0000\n Mg Mg3 1.0000 0.6725 0.3451 0.1250 1.0000\n Mg Mg4 1.0000 0.6614 0.3227 0.6250 1.0000\n Mg Mg5 1.0000 0.6725 0.8275 0.1250 1.0000\n Mg Mg6 1.0000 0.6614 0.8386 0.6250 1.0000\n Mg Mg7 1.0000 0.3295 0.1705 0.3426 1.0000\n Mg Mg8 1.0000 0.3295 0.1705 0.9074 1.0000\n Mg Mg9 1.0000 0.3295 0.6590 0.3426 1.0000\n Mg Mg10 1.0000 0.3295 0.6590 0.9074 1.0000\n Mg Mg11 1.0000 0.8410 0.1705 0.3426 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3836 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.8664 1.0000\n Mn Mn1 1.0000 0.1667 0.3333 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg14AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2145\n_cell_length_b 6.2145\n_cell_length_c 9.9588\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14AlC\n_chemical_formula_sum 'Mg14 Al1 C1'\n_cell_volume 333.0767\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1691 0.8346 0.1250 1\n Mg Mg1 1 0.1615 0.8308 0.6250 1\n Mg Mg2 1 0.6654 0.3309 0.1250 1\n Mg Mg3 1 0.6692 0.3385 0.6250 1\n Mg Mg4 1 0.6654 0.8346 0.1250 1\n Mg Mg5 1 0.6692 0.8308 0.6250 1\n Mg Mg6 1 0.3273 0.1727 0.3863 1\n Mg Mg7 1 0.3273 0.1727 0.8637 1\n Mg Mg8 1 0.3273 0.6546 0.3863 1\n Mg Mg9 1 0.3273 0.6546 0.8637 1\n Mg Mg10 1 0.8454 0.1727 0.3863 1\n Mg Mg11 1 0.8454 0.1727 0.8637 1\n Mg Mg12 1 0.8333 0.6667 0.3741 1\n Mg Mg13 1 0.8333 0.6667 0.8759 1\n Al Al14 1 0.1667 0.3333 0.1250 1\n C C15 1 0.1667 0.3333 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg13AlC\n_chemical_formula_sum \"Mg13 Al1 C1\"\n_cell_length_a 6.2145\n_cell_length_b 6.2145\n_cell_length_c 9.9588\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1615 0.8308 0.6250 1.0000\n Mg Mg2 1.0000 0.6654 0.3309 0.1250 1.0000\n Mg Mg3 1.0000 0.6692 0.3385 0.6250 1.0000\n Mg Mg4 1.0000 0.6654 0.8346 0.1250 1.0000\n Mg Mg5 1.0000 0.6692 0.8308 0.6250 1.0000\n Mg Mg6 1.0000 0.3273 0.1727 0.3863 1.0000\n Mg Mg7 1.0000 0.3273 0.1727 0.8637 1.0000\n Mg Mg8 1.0000 0.3273 0.6546 0.3863 1.0000\n Mg Mg9 1.0000 0.3273 0.6546 0.8637 1.0000\n Mg Mg10 1.0000 0.8454 0.1727 0.3863 1.0000\n Mg Mg11 1.0000 0.8454 0.1727 0.8637 1.0000\n Mg Mg12 1.0000 0.8333 0.6667 0.3741 1.0000\n Mg Mg13 1.0000 0.8333 0.6667 0.8759 1.0000\n Al Al1 1.0000 0.1667 0.3333 0.1250 1.0000\n C C1 1.0000 0.1667 0.3333 0.6250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbMg14Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5426\n_cell_length_b 6.3182\n_cell_length_c 10.5400\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.8715\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMg14Ni\n_chemical_formula_sum 'Rb1 Mg14 Ni1'\n_cell_volume 381.5411\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0978 0.7989 0.1250 1\n Mg Mg1 1 0.1615 0.3307 0.6250 1\n Mg Mg2 1 0.1780 0.8390 0.6250 1\n Mg Mg3 1 0.5961 0.3037 0.1250 1\n Mg Mg4 1 0.6695 0.3278 0.6250 1\n Mg Mg5 1 0.5961 0.7924 0.1250 1\n Mg Mg6 1 0.6695 0.8417 0.6250 1\n Mg Mg7 1 0.3495 0.1814 0.3828 1\n Mg Mg8 1 0.3495 0.1814 0.8672 1\n Mg Mg9 1 0.3495 0.6681 0.3828 1\n Mg Mg10 1 0.3495 0.6681 0.8672 1\n Mg Mg11 1 0.8746 0.1873 0.3313 1\n Mg Mg12 1 0.8746 0.1873 0.9187 1\n Mg Mg13 1 0.8323 0.6662 0.4019 1\n Mg Mg14 1 0.8323 0.6662 0.8481 1\n Ni Ni15 1 0.2198 0.3599 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural RbMg13Ni\n_chemical_formula_sum \"Rb1 Mg13 Ni1\"\n_cell_length_a 6.5426\n_cell_length_b 6.3182\n_cell_length_c 10.5400\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.8715\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0978 0.7989 0.1250 1.0000\n Mg Mg1 1.0000 0.1615 0.3307 0.6250 1.0000\n Mg Mg2 1.0000 0.1780 0.8390 0.6250 1.0000\n Mg Mg3 1.0000 0.5961 0.3037 0.1250 1.0000\n Mg Mg4 1.0000 0.6695 0.3278 0.6250 1.0000\n Mg Mg5 1.0000 0.5961 0.7924 0.1250 1.0000\n Mg Mg6 1.0000 0.6695 0.8417 0.6250 1.0000\n Mg Mg7 1.0000 0.3495 0.1814 0.3828 1.0000\n Mg Mg8 1.0000 0.3495 0.1814 0.8672 1.0000\n Mg Mg9 1.0000 0.3495 0.6681 0.8672 1.0000\n Mg Mg10 1.0000 0.8746 0.1873 0.3313 1.0000\n Mg Mg11 1.0000 0.8746 0.1873 0.9187 1.0000\n Mg Mg12 1.0000 0.8323 0.6662 0.4019 1.0000\n Mg Mg13 1.0000 0.8323 0.6662 0.8481 1.0000\n Ni Ni1 1.0000 0.2198 0.3599 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg14CoBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2755\n_cell_length_b 6.3058\n_cell_length_c 10.1576\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.1600\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CoBi\n_chemical_formula_sum 'Mg14 Co1 Bi1'\n_cell_volume 347.5465\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1663 0.3332 0.6250 1\n Mg Mg1 1 0.1692 0.8346 0.6250 1\n Mg Mg2 1 0.6693 0.3358 0.1250 1\n Mg Mg3 1 0.6662 0.3304 0.6250 1\n Mg Mg4 1 0.6693 0.8335 0.1250 1\n Mg Mg5 1 0.6662 0.8358 0.6250 1\n Mg Mg6 1 0.3301 0.1761 0.3670 1\n Mg Mg7 1 0.3301 0.1761 0.8830 1\n Mg Mg8 1 0.3301 0.6540 0.3670 1\n Mg Mg9 1 0.3301 0.6540 0.8830 1\n Mg Mg10 1 0.8448 0.1724 0.3644 1\n Mg Mg11 1 0.8448 0.1724 0.8856 1\n Mg Mg12 1 0.8296 0.6648 0.3823 1\n Mg Mg13 1 0.8296 0.6648 0.8677 1\n Co Co14 1 0.1646 0.3323 0.1250 1\n Bi Bi15 1 0.1596 0.8298 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Mg13CoBi\n_chemical_formula_sum \"Mg13 Co1 Bi1\"\n_cell_length_a 6.2755\n_cell_length_b 6.3058\n_cell_length_c 10.1576\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.1600\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1663 0.3332 0.6250 1.0000\n Mg Mg2 1.0000 0.1692 0.8346 0.6250 1.0000\n Mg Mg3 1.0000 0.6693 0.3358 0.1250 1.0000\n Mg Mg4 1.0000 0.6662 0.3304 0.6250 1.0000\n Mg Mg5 1.0000 0.6693 0.8335 0.1250 1.0000\n Mg Mg6 1.0000 0.6662 0.8358 0.6250 1.0000\n Mg Mg7 1.0000 0.3301 0.1761 0.3670 1.0000\n Mg Mg8 1.0000 0.3301 0.1761 0.8830 1.0000\n Mg Mg9 1.0000 0.3301 0.6540 0.3670 1.0000\n Mg Mg10 1.0000 0.3301 0.6540 0.8830 1.0000\n Mg Mg11 1.0000 0.8448 0.1724 0.3644 1.0000\n Mg Mg12 1.0000 0.8448 0.1724 0.8856 1.0000\n Mg Mg13 1.0000 0.8296 0.6648 0.3823 1.0000\n Co Co1 1.0000 0.1646 0.3323 0.1250 1.0000\n Bi Bi1 1.0000 0.1596 0.8298 0.1250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Te2MoWSeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3993\n_cell_length_b 3.3993\n_cell_length_c 38.7228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoWSeS\n_chemical_formula_sum 'Te4 Mo2 W2 Se2 S2'\n_cell_volume 387.5050\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0000 0.0000 0.3302 1\n Te Te1 1 0.0000 0.0000 0.7062 1\n Te Te2 1 0.0000 0.0000 0.2334 1\n Te Te3 1 0.0000 0.0000 0.6088 1\n Mo Mo4 1 0.0000 0.0000 0.4697 1\n Mo Mo5 1 0.3333 0.6667 0.2818 1\n W W6 1 0.0000 0.0000 0.0939 1\n W W7 1 0.3333 0.6667 0.6575 1\n Se Se8 1 0.3333 0.6667 0.0512 1\n Se Se9 1 0.3333 0.6667 0.1367 1\n S S10 1 0.3333 0.6667 0.4309 1\n S S11 1 0.3333 0.6667 0.5084 1\n", + "output": "data_image0\n_chemical_formula_structural Te4Mo2W2Se2S\n_chemical_formula_sum \"Te4 Mo2 W2 Se2 S1\"\n_cell_length_a 3.3993\n_cell_length_b 3.3993\n_cell_length_c 38.7228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.0000 0.0000 0.3302 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.7062 1.0000\n Te Te3 1.0000 0.0000 0.0000 0.2334 1.0000\n Te Te4 1.0000 0.0000 0.0000 0.6088 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.4697 1.0000\n Mo Mo2 1.0000 0.3333 0.6667 0.2818 1.0000\n W W1 1.0000 0.0000 0.0000 0.0939 1.0000\n W W2 1.0000 0.3333 0.6667 0.6575 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.0512 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.1367 1.0000\n S S1 1.0000 0.3333 0.6667 0.4309 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Te2MoW3(SeS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3074\n_cell_length_b 3.3074\n_cell_length_c 39.2769\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2MoW3(SeS2)2\n_chemical_formula_sum 'Te2 Mo1 W3 Se2 S4'\n_cell_volume 372.0843\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.6667 0.3333 0.4196 1\n Te Te1 1 0.6667 0.3333 0.5175 1\n Mo Mo2 1 0.6667 0.3333 0.2814 1\n W W3 1 0.3333 0.6667 0.0939 1\n W W4 1 0.3333 0.6667 0.4685 1\n W W5 1 0.6667 0.3333 0.6591 1\n Se Se6 1 0.3333 0.6667 0.7022 1\n Se Se7 1 0.3333 0.6667 0.6161 1\n S S8 1 0.3333 0.6667 0.3202 1\n S S9 1 0.6667 0.3333 0.0549 1\n S S10 1 0.6667 0.3333 0.1329 1\n S S11 1 0.3333 0.6667 0.2425 1\n", + "output": "data_image0\n_chemical_formula_structural Te2MoW3Se2S3\n_chemical_formula_sum \"Te2 Mo1 W3 Se2 S3\"\n_cell_length_a 3.3074\n_cell_length_b 3.3074\n_cell_length_c 39.2769\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.6667 0.3333 0.4196 1.0000\n Te Te2 1.0000 0.6667 0.3333 0.5175 1.0000\n Mo Mo1 1.0000 0.6667 0.3333 0.2814 1.0000\n W W1 1.0000 0.3333 0.6667 0.0939 1.0000\n W W2 1.0000 0.3333 0.6667 0.4685 1.0000\n W W3 1.0000 0.6667 0.3333 0.6591 1.0000\n Se Se1 1.0000 0.3333 0.6667 0.7022 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.6161 1.0000\n S S1 1.0000 0.3333 0.6667 0.3202 1.0000\n S S2 1.0000 0.6667 0.3333 0.1329 1.0000\n S S3 1.0000 0.3333 0.6667 0.2425 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg2VN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7247\n_cell_length_b 5.7994\n_cell_length_c 5.0431\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.4327\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2VN3\n_chemical_formula_sum 'Mg4 V2 N6'\n_cell_volume 144.3643\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.3300 0.3307 0.4766 1\n Mg Mg1 1 0.6700 0.0006 0.4766 1\n Mg Mg2 1 0.6700 0.6693 0.9766 1\n Mg Mg3 1 0.3300 0.9994 0.9766 1\n V V4 1 0.0000 0.6638 0.4821 1\n V V5 1 1.0000 0.3362 0.9821 1\n N N6 1 0.2978 0.3325 0.8943 1\n N N7 1 0.7022 0.0347 0.8943 1\n N N8 1 0.7022 0.6675 0.3943 1\n N N9 1 0.2978 0.9653 0.3943 1\n N N10 1 1.0000 0.6367 0.8481 1\n N N11 1 0.0000 0.3633 0.3481 1\n", + "output": "data_image0\n_chemical_formula_structural Mg3V2N6\n_chemical_formula_sum \"Mg3 V2 N6\"\n_cell_length_a 5.7247\n_cell_length_b 5.7994\n_cell_length_c 5.0431\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.4327\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3300 0.3307 0.4766 1.0000\n Mg Mg2 1.0000 0.6700 0.6693 0.9766 1.0000\n Mg Mg3 1.0000 0.3300 0.9994 0.9766 1.0000\n V V1 1.0000 0.0000 0.6638 0.4821 1.0000\n V V2 1.0000 1.0000 0.3362 0.9821 1.0000\n N N1 1.0000 0.2978 0.3325 0.8943 1.0000\n N N2 1.0000 0.7022 0.0347 0.8943 1.0000\n N N3 1.0000 0.7022 0.6675 0.3943 1.0000\n N N4 1.0000 0.2978 0.9653 0.3943 1.0000\n N N5 1.0000 1.0000 0.6367 0.8481 1.0000\n N N6 1.0000 0.0000 0.3633 0.3481 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMg6SbO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6938\n_cell_length_b 4.3346\n_cell_length_c 4.3346\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6SbO8\n_chemical_formula_sum 'Li1 Mg6 Sb1 O8'\n_cell_volume 163.3466\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.5000 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n Mg Mg3 1 0.2264 0.0000 0.5000 1\n Mg Mg4 1 0.7736 0.0000 0.5000 1\n Mg Mg5 1 0.2264 0.5000 -0.0000 1\n Mg Mg6 1 0.7736 0.5000 0.0000 1\n Sb Sb7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.2422 -0.0000 -0.0000 1\n O O9 1 0.7578 0.0000 0.0000 1\n O O10 1 0.2539 0.5000 0.5000 1\n O O11 1 0.7461 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 -0.0000 0.5000 0.0000 1\n O O15 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural LiMg5SbO8\n_chemical_formula_sum \"Li1 Mg5 Sb1 O8\"\n_cell_length_a 8.6938\n_cell_length_b 4.3346\n_cell_length_c 4.3346\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.2264 0.0000 0.5000 1.0000\n Mg Mg3 1.0000 0.7736 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.2264 0.5000 0.0000 1.0000\n Mg Mg5 1.0000 0.7736 0.5000 0.0000 1.0000\n Sb Sb1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2422 0.0000 0.0000 1.0000\n O O2 1.0000 0.7578 0.0000 0.0000 1.0000\n O O3 1.0000 0.2539 0.5000 0.5000 1.0000\n O O4 1.0000 0.7461 0.5000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaMg6CoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9837\n_cell_length_b 4.5883\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMg6CoO8\n_chemical_formula_sum 'Ba1 Mg6 Co1 O8'\n_cell_volume 189.1274\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.5000 0.5000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n Mg Mg3 1 0.2698 0.0000 0.5000 1\n Mg Mg4 1 0.7302 0.0000 0.5000 1\n Mg Mg5 1 0.2698 0.5000 0.0000 1\n Mg Mg6 1 0.7302 0.5000 0.0000 1\n Co Co7 1 0.0000 0.0000 0.0000 1\n O O8 1 0.2613 0.0000 0.0000 1\n O O9 1 0.7387 0.0000 0.0000 1\n O O10 1 0.2826 0.5000 0.5000 1\n O O11 1 0.7174 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.0000 0.5000 0.0000 1\n O O15 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural BaMg6O8\n_chemical_formula_sum \"Ba1 Mg6 O8\"\n_cell_length_a 8.9837\n_cell_length_b 4.5883\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.2698 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7302 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2698 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.7302 0.5000 0.0000 1.0000\n O O1 1.0000 0.2613 0.0000 0.0000 1.0000\n O O2 1.0000 0.7387 0.0000 0.0000 1.0000\n O O3 1.0000 0.2826 0.5000 0.5000 1.0000\n O O4 1.0000 0.7174 0.5000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg6NbCO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3173\n_cell_length_b 4.1902\n_cell_length_c 4.1902\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6NbCO8\n_chemical_formula_sum 'Mg6 Nb1 C1 O8'\n_cell_volume 163.5883\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 -0.0000 1\n Mg Mg1 1 0.5000 0.5000 0.5000 1\n Mg Mg2 1 0.2616 0.0000 0.5000 1\n Mg Mg3 1 0.7384 -0.0000 0.5000 1\n Mg Mg4 1 0.2616 0.5000 -0.0000 1\n Mg Mg5 1 0.7384 0.5000 0.0000 1\n Nb Nb6 1 0.0000 0.0000 -0.0000 1\n C C7 1 0.0000 0.5000 0.5000 1\n O O8 1 0.2445 -0.0000 0.0000 1\n O O9 1 0.7555 0.0000 -0.0000 1\n O O10 1 0.2825 0.5000 0.5000 1\n O O11 1 0.7175 0.5000 0.5000 1\n O O12 1 0.0000 0.0000 0.5000 1\n O O13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.0000 0.5000 -0.0000 1\n O O15 1 0.5000 0.5000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg6NbCO7\n_chemical_formula_sum \"Mg6 Nb1 C1 O7\"\n_cell_length_a 9.3173\n_cell_length_b 4.1902\n_cell_length_c 4.1902\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.2616 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7384 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2616 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.7384 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2445 0.0000 0.0000 1.0000\n O O2 1.0000 0.7555 0.0000 0.0000 1.0000\n O O3 1.0000 0.7175 0.5000 0.5000 1.0000\n O O4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O5 1.0000 0.5000 0.0000 0.5000 1.0000\n O O6 1.0000 0.0000 0.5000 0.0000 1.0000\n O O7 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaMg14BiO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7212\n_cell_length_b 8.7212\n_cell_length_c 4.4049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMg14BiO16\n_chemical_formula_sum 'Na1 Mg14 Bi1 O16'\n_cell_volume 335.0349\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Mg Mg3 1 0.0000 0.2440 0.5000 1\n Mg Mg4 1 0.0000 0.7560 0.5000 1\n Mg Mg5 1 0.5000 0.2330 0.5000 1\n Mg Mg6 1 0.5000 0.7670 0.5000 1\n Mg Mg7 1 0.2440 0.0000 0.5000 1\n Mg Mg8 1 0.2330 0.5000 0.5000 1\n Mg Mg9 1 0.7560 0.0000 0.5000 1\n Mg Mg10 1 0.7670 0.5000 0.5000 1\n Mg Mg11 1 0.2385 0.2385 0.0000 1\n Mg Mg12 1 0.2385 0.7615 -0.0000 1\n Mg Mg13 1 0.7615 0.2385 0.0000 1\n Mg Mg14 1 0.7615 0.7615 0.0000 1\n Bi Bi15 1 0.5000 0.5000 0.0000 1\n O O16 1 0.2629 0.0000 0.0000 1\n O O17 1 0.2347 0.5000 0.0000 1\n O O18 1 0.7371 0.0000 -0.0000 1\n O O19 1 0.7653 0.5000 -0.0000 1\n O O20 1 0.2520 0.2520 0.5000 1\n O O21 1 0.2520 0.7480 0.5000 1\n O O22 1 0.7480 0.2520 0.5000 1\n O O23 1 0.7480 0.7480 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.0000 0.5000 0.5000 1\n O O26 1 0.5000 0.0000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.0000 0.2629 -0.0000 1\n O O29 1 0.0000 0.7371 0.0000 1\n O O30 1 0.5000 0.2347 0.0000 1\n O O31 1 0.5000 0.7653 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural NaMg14BiO15\n_chemical_formula_sum \"Na1 Mg14 Bi1 O15\"\n_cell_length_a 8.7212\n_cell_length_b 8.7212\n_cell_length_c 4.4049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.2440 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.7560 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.2330 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.7670 0.5000 1.0000\n Mg Mg7 1.0000 0.2440 0.0000 0.5000 1.0000\n Mg Mg8 1.0000 0.2330 0.5000 0.5000 1.0000\n Mg Mg9 1.0000 0.7560 0.0000 0.5000 1.0000\n Mg Mg10 1.0000 0.7670 0.5000 0.5000 1.0000\n Mg Mg11 1.0000 0.2385 0.2385 0.0000 1.0000\n Mg Mg12 1.0000 0.2385 0.7615 0.0000 1.0000\n Mg Mg13 1.0000 0.7615 0.2385 0.0000 1.0000\n Mg Mg14 1.0000 0.7615 0.7615 0.0000 1.0000\n Bi Bi1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.2629 0.0000 0.0000 1.0000\n O O2 1.0000 0.2347 0.5000 0.0000 1.0000\n O O3 1.0000 0.7371 0.0000 0.0000 1.0000\n O O4 1.0000 0.7653 0.5000 0.0000 1.0000\n O O5 1.0000 0.2520 0.2520 0.5000 1.0000\n O O6 1.0000 0.2520 0.7480 0.5000 1.0000\n O O7 1.0000 0.7480 0.2520 0.5000 1.0000\n O O8 1.0000 0.7480 0.7480 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.0000 0.5000 0.5000 1.0000\n O O11 1.0000 0.5000 0.0000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.0000 0.2629 0.0000 1.0000\n O O14 1.0000 0.0000 0.7371 0.0000 1.0000\n O O15 1.0000 0.5000 0.7653 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg14CrFeO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5207\n_cell_length_b 8.5207\n_cell_length_c 4.3089\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CrFeO16\n_chemical_formula_sum 'Mg14 Cr1 Fe1 O16'\n_cell_volume 312.8308\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.2483 0.5000 1\n Mg Mg3 1 0.0000 0.7517 0.5000 1\n Mg Mg4 1 0.5000 0.2489 0.5000 1\n Mg Mg5 1 0.5000 0.7511 0.5000 1\n Mg Mg6 1 0.2483 0.0000 0.5000 1\n Mg Mg7 1 0.2489 0.5000 0.5000 1\n Mg Mg8 1 0.7517 0.0000 0.5000 1\n Mg Mg9 1 0.7511 0.5000 0.5000 1\n Mg Mg10 1 0.2480 0.2480 0.0000 1\n Mg Mg11 1 0.2480 0.7520 0.0000 1\n Mg Mg12 1 0.7520 0.2480 0.0000 1\n Mg Mg13 1 0.7520 0.7520 0.0000 1\n Cr Cr14 1 0.5000 0.5000 0.0000 1\n Fe Fe15 1 0.0000 0.0000 0.0000 1\n O O16 1 0.2588 0.0000 0.0000 1\n O O17 1 0.2522 0.5000 0.0000 1\n O O18 1 0.7412 0.0000 0.0000 1\n O O19 1 0.7478 0.5000 0.0000 1\n O O20 1 0.2504 0.2504 0.5000 1\n O O21 1 0.2504 0.7496 0.5000 1\n O O22 1 0.7496 0.2504 0.5000 1\n O O23 1 0.7496 0.7496 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.0000 0.5000 0.5000 1\n O O26 1 0.5000 0.0000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.0000 0.2588 0.0000 1\n O O29 1 0.0000 0.7412 0.0000 1\n O O30 1 0.5000 0.2522 0.0000 1\n O O31 1 0.5000 0.7478 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg14CrFeO15\n_chemical_formula_sum \"Mg14 Cr1 Fe1 O15\"\n_cell_length_a 8.5207\n_cell_length_b 8.5207\n_cell_length_c 4.3089\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.2483 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.7517 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.2489 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.7511 0.5000 1.0000\n Mg Mg7 1.0000 0.2483 0.0000 0.5000 1.0000\n Mg Mg8 1.0000 0.2489 0.5000 0.5000 1.0000\n Mg Mg9 1.0000 0.7517 0.0000 0.5000 1.0000\n Mg Mg10 1.0000 0.7511 0.5000 0.5000 1.0000\n Mg Mg11 1.0000 0.2480 0.2480 0.0000 1.0000\n Mg Mg12 1.0000 0.2480 0.7520 0.0000 1.0000\n Mg Mg13 1.0000 0.7520 0.2480 0.0000 1.0000\n Mg Mg14 1.0000 0.7520 0.7520 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2588 0.0000 0.0000 1.0000\n O O2 1.0000 0.2522 0.5000 0.0000 1.0000\n O O3 1.0000 0.7412 0.0000 0.0000 1.0000\n O O4 1.0000 0.7478 0.5000 0.0000 1.0000\n O O5 1.0000 0.2504 0.2504 0.5000 1.0000\n O O6 1.0000 0.2504 0.7496 0.5000 1.0000\n O O7 1.0000 0.7496 0.2504 0.5000 1.0000\n O O8 1.0000 0.7496 0.7496 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.0000 0.5000 0.5000 1.0000\n O O11 1.0000 0.5000 0.5000 0.5000 1.0000\n O O12 1.0000 0.0000 0.2588 0.0000 1.0000\n O O13 1.0000 0.0000 0.7412 0.0000 1.0000\n O O14 1.0000 0.5000 0.2522 0.0000 1.0000\n O O15 1.0000 0.5000 0.7478 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg14ZnCuO16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5322\n_cell_length_b 8.5322\n_cell_length_c 4.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14ZnCuO16\n_chemical_formula_sum 'Mg14 Zn1 Cu1 O16'\n_cell_volume 310.4411\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.2500 0.0000 0.5000 1\n Mg Mg3 1 0.7500 0.0000 0.5000 1\n Mg Mg4 1 0.2510 0.5000 0.5000 1\n Mg Mg5 1 0.7490 0.5000 0.5000 1\n Mg Mg6 1 0.0000 0.2500 0.5000 1\n Mg Mg7 1 0.5000 0.2510 0.5000 1\n Mg Mg8 1 0.0000 0.7500 0.5000 1\n Mg Mg9 1 0.5000 0.7490 0.5000 1\n Mg Mg10 1 0.2505 0.2505 0.0000 1\n Mg Mg11 1 0.7495 0.2505 0.0000 1\n Mg Mg12 1 0.2505 0.7495 0.0000 1\n Mg Mg13 1 0.7495 0.7495 0.0000 1\n Zn Zn14 1 0.0000 0.0000 0.0000 1\n Cu Cu15 1 0.5000 0.5000 0.0000 1\n O O16 1 0.0000 0.2536 0.0000 1\n O O17 1 0.5000 0.2470 0.0000 1\n O O18 1 0.0000 0.7464 0.0000 1\n O O19 1 0.5000 0.7530 0.0000 1\n O O20 1 0.2499 0.2499 0.5000 1\n O O21 1 0.7501 0.2499 0.5000 1\n O O22 1 0.2499 0.7501 0.5000 1\n O O23 1 0.7501 0.7501 0.5000 1\n O O24 1 0.0000 0.0000 0.5000 1\n O O25 1 0.5000 0.0000 0.5000 1\n O O26 1 0.0000 0.5000 0.5000 1\n O O27 1 0.5000 0.5000 0.5000 1\n O O28 1 0.2536 0.0000 0.0000 1\n O O29 1 0.7464 0.0000 0.0000 1\n O O30 1 0.2470 0.5000 0.0000 1\n O O31 1 0.7530 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg13ZnCuO16\n_chemical_formula_sum \"Mg13 Zn1 Cu1 O16\"\n_cell_length_a 8.5322\n_cell_length_b 8.5322\n_cell_length_c 4.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg3 1.0000 0.2500 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.7500 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.2510 0.5000 0.5000 1.0000\n Mg Mg6 1.0000 0.7490 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.5000 0.2510 0.5000 1.0000\n Mg Mg8 1.0000 0.0000 0.7500 0.5000 1.0000\n Mg Mg9 1.0000 0.5000 0.7490 0.5000 1.0000\n Mg Mg10 1.0000 0.2505 0.2505 0.0000 1.0000\n Mg Mg11 1.0000 0.7495 0.2505 0.0000 1.0000\n Mg Mg12 1.0000 0.2505 0.7495 0.0000 1.0000\n Mg Mg13 1.0000 0.7495 0.7495 0.0000 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.2536 0.0000 1.0000\n O O2 1.0000 0.5000 0.2470 0.0000 1.0000\n O O3 1.0000 0.0000 0.7464 0.0000 1.0000\n O O4 1.0000 0.5000 0.7530 0.0000 1.0000\n O O5 1.0000 0.2499 0.2499 0.5000 1.0000\n O O6 1.0000 0.7501 0.2499 0.5000 1.0000\n O O7 1.0000 0.2499 0.7501 0.5000 1.0000\n O O8 1.0000 0.7501 0.7501 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.5000 1.0000\n O O10 1.0000 0.5000 0.0000 0.5000 1.0000\n O O11 1.0000 0.0000 0.5000 0.5000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O13 1.0000 0.2536 0.0000 0.0000 1.0000\n O O14 1.0000 0.7464 0.0000 0.0000 1.0000\n O O15 1.0000 0.2470 0.5000 0.0000 1.0000\n O O16 1.0000 0.7530 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg30ZnCdO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5709\n_cell_length_b 8.5709\n_cell_length_c 8.5658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30ZnCdO32\n_chemical_formula_sum 'Mg30 Zn1 Cd1 O32'\n_cell_volume 629.2449\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.5000 1\n Mg Mg2 1 0.0000 0.5000 0.0000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.5000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2523 0.0000 0.2477 1\n Mg Mg7 1 0.2523 0.0000 0.7523 1\n Mg Mg8 1 0.7477 0.0000 0.2477 1\n Mg Mg9 1 0.7477 0.0000 0.7523 1\n Mg Mg10 1 0.2499 0.5000 0.2499 1\n Mg Mg11 1 0.2499 0.5000 0.7501 1\n Mg Mg12 1 0.7501 0.5000 0.2499 1\n Mg Mg13 1 0.7501 0.5000 0.7501 1\n Mg Mg14 1 0.0000 0.2523 0.2477 1\n Mg Mg15 1 0.0000 0.2523 0.7523 1\n Mg Mg16 1 0.5000 0.2499 0.2499 1\n Mg Mg17 1 0.5000 0.2499 0.7501 1\n Mg Mg18 1 0.0000 0.7477 0.2477 1\n Mg Mg19 1 0.0000 0.7477 0.7523 1\n Mg Mg20 1 0.5000 0.7501 0.2499 1\n Mg Mg21 1 0.5000 0.7501 0.7501 1\n Mg Mg22 1 0.2498 0.2498 0.0000 1\n Mg Mg23 1 0.2520 0.2520 0.5000 1\n Mg Mg24 1 0.7502 0.2498 0.0000 1\n Mg Mg25 1 0.7480 0.2520 0.5000 1\n Mg Mg26 1 0.2498 0.7502 0.0000 1\n Mg Mg27 1 0.2520 0.7480 0.5000 1\n Mg Mg28 1 0.7502 0.7502 0.0000 1\n Mg Mg29 1 0.7480 0.7480 0.5000 1\n Zn Zn30 1 0.0000 0.0000 0.0000 1\n Cd Cd31 1 0.0000 0.0000 0.5000 1\n O O32 1 0.0000 0.2557 0.0000 1\n O O33 1 0.0000 0.2637 0.5000 1\n O O34 1 0.5000 0.2505 0.0000 1\n O O35 1 0.5000 0.2518 0.5000 1\n O O36 1 0.0000 0.7443 0.0000 1\n O O37 1 0.0000 0.7363 0.5000 1\n O O38 1 0.5000 0.7495 0.0000 1\n O O39 1 0.5000 0.7482 0.5000 1\n O O40 1 0.2493 0.2493 0.2503 1\n O O41 1 0.2493 0.2493 0.7497 1\n O O42 1 0.7507 0.2493 0.2503 1\n O O43 1 0.7507 0.2493 0.7497 1\n O O44 1 0.2493 0.7507 0.2503 1\n O O45 1 0.2493 0.7507 0.7497 1\n O O46 1 0.7507 0.7507 0.2503 1\n O O47 1 0.7507 0.7507 0.7497 1\n O O48 1 0.0000 0.0000 0.2377 1\n O O49 1 0.0000 0.0000 0.7623 1\n O O50 1 0.5000 0.0000 0.2485 1\n O O51 1 0.5000 0.0000 0.7515 1\n O O52 1 0.0000 0.5000 0.2485 1\n O O53 1 0.0000 0.5000 0.7515 1\n O O54 1 0.5000 0.5000 0.2499 1\n O O55 1 0.5000 0.5000 0.7501 1\n O O56 1 0.2557 0.0000 0.0000 1\n O O57 1 0.2637 0.0000 0.5000 1\n O O58 1 0.7443 0.0000 0.0000 1\n O O59 1 0.7363 0.0000 0.5000 1\n O O60 1 0.2505 0.5000 0.0000 1\n O O61 1 0.2518 0.5000 0.5000 1\n O O62 1 0.7495 0.5000 0.0000 1\n O O63 1 0.7482 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg30ZnCdO31\n_chemical_formula_sum \"Mg30 Zn1 Cd1 O31\"\n_cell_length_a 8.5709\n_cell_length_b 8.5709\n_cell_length_c 8.5658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg3 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2523 0.0000 0.2477 1.0000\n Mg Mg8 1.0000 0.2523 0.0000 0.7523 1.0000\n Mg Mg9 1.0000 0.7477 0.0000 0.2477 1.0000\n Mg Mg10 1.0000 0.7477 0.0000 0.7523 1.0000\n Mg Mg11 1.0000 0.2499 0.5000 0.2499 1.0000\n Mg Mg12 1.0000 0.2499 0.5000 0.7501 1.0000\n Mg Mg13 1.0000 0.7501 0.5000 0.2499 1.0000\n Mg Mg14 1.0000 0.7501 0.5000 0.7501 1.0000\n Mg Mg15 1.0000 0.0000 0.2523 0.2477 1.0000\n Mg Mg16 1.0000 0.0000 0.2523 0.7523 1.0000\n Mg Mg17 1.0000 0.5000 0.2499 0.2499 1.0000\n Mg Mg18 1.0000 0.5000 0.2499 0.7501 1.0000\n Mg Mg19 1.0000 0.0000 0.7477 0.2477 1.0000\n Mg Mg20 1.0000 0.0000 0.7477 0.7523 1.0000\n Mg Mg21 1.0000 0.5000 0.7501 0.2499 1.0000\n Mg Mg22 1.0000 0.5000 0.7501 0.7501 1.0000\n Mg Mg23 1.0000 0.2498 0.2498 0.0000 1.0000\n Mg Mg24 1.0000 0.2520 0.2520 0.5000 1.0000\n Mg Mg25 1.0000 0.7502 0.2498 0.0000 1.0000\n Mg Mg26 1.0000 0.7480 0.2520 0.5000 1.0000\n Mg Mg27 1.0000 0.2498 0.7502 0.0000 1.0000\n Mg Mg28 1.0000 0.2520 0.7480 0.5000 1.0000\n Mg Mg29 1.0000 0.7502 0.7502 0.0000 1.0000\n Mg Mg30 1.0000 0.7480 0.7480 0.5000 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.2557 0.0000 1.0000\n O O2 1.0000 0.0000 0.2637 0.5000 1.0000\n O O3 1.0000 0.5000 0.2505 0.0000 1.0000\n O O4 1.0000 0.0000 0.7443 0.0000 1.0000\n O O5 1.0000 0.0000 0.7363 0.5000 1.0000\n O O6 1.0000 0.5000 0.7495 0.0000 1.0000\n O O7 1.0000 0.5000 0.7482 0.5000 1.0000\n O O8 1.0000 0.2493 0.2493 0.2503 1.0000\n O O9 1.0000 0.2493 0.2493 0.7497 1.0000\n O O10 1.0000 0.7507 0.2493 0.2503 1.0000\n O O11 1.0000 0.7507 0.2493 0.7497 1.0000\n O O12 1.0000 0.2493 0.7507 0.2503 1.0000\n O O13 1.0000 0.2493 0.7507 0.7497 1.0000\n O O14 1.0000 0.7507 0.7507 0.2503 1.0000\n O O15 1.0000 0.7507 0.7507 0.7497 1.0000\n O O16 1.0000 0.0000 0.0000 0.2377 1.0000\n O O17 1.0000 0.0000 0.0000 0.7623 1.0000\n O O18 1.0000 0.5000 0.0000 0.2485 1.0000\n O O19 1.0000 0.5000 0.0000 0.7515 1.0000\n O O20 1.0000 0.0000 0.5000 0.2485 1.0000\n O O21 1.0000 0.0000 0.5000 0.7515 1.0000\n O O22 1.0000 0.5000 0.5000 0.2499 1.0000\n O O23 1.0000 0.5000 0.5000 0.7501 1.0000\n O O24 1.0000 0.2557 0.0000 0.0000 1.0000\n O O25 1.0000 0.2637 0.0000 0.5000 1.0000\n O O26 1.0000 0.7443 0.0000 0.0000 1.0000\n O O27 1.0000 0.7363 0.0000 0.5000 1.0000\n O O28 1.0000 0.2505 0.5000 0.0000 1.0000\n O O29 1.0000 0.2518 0.5000 0.5000 1.0000\n O O30 1.0000 0.7495 0.5000 0.0000 1.0000\n O O31 1.0000 0.7482 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg30AlSiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4906\n_cell_length_b 8.4906\n_cell_length_c 8.6791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30AlSiO32\n_chemical_formula_sum 'Mg30 Al1 Si1 O32'\n_cell_volume 625.6872\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.5000 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Mg Mg3 1 0.5000 0.0000 0.5000 1\n Mg Mg4 1 0.5000 0.5000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.0000 0.2480 0.2503 1\n Mg Mg7 1 0.0000 0.2480 0.7497 1\n Mg Mg8 1 0.0000 0.7520 0.2503 1\n Mg Mg9 1 0.0000 0.7520 0.7497 1\n Mg Mg10 1 0.5000 0.2495 0.2503 1\n Mg Mg11 1 0.5000 0.2495 0.7497 1\n Mg Mg12 1 0.5000 0.7505 0.2503 1\n Mg Mg13 1 0.5000 0.7505 0.7497 1\n Mg Mg14 1 0.2480 0.0000 0.2503 1\n Mg Mg15 1 0.2480 0.0000 0.7497 1\n Mg Mg16 1 0.2495 0.5000 0.2503 1\n Mg Mg17 1 0.2495 0.5000 0.7497 1\n Mg Mg18 1 0.7520 0.0000 0.2503 1\n Mg Mg19 1 0.7520 0.0000 0.7497 1\n Mg Mg20 1 0.7505 0.5000 0.2503 1\n Mg Mg21 1 0.7505 0.5000 0.7497 1\n Mg Mg22 1 0.2502 0.2502 0.0000 1\n Mg Mg23 1 0.2510 0.2510 0.5000 1\n Mg Mg24 1 0.2502 0.7498 0.0000 1\n Mg Mg25 1 0.2510 0.7490 0.5000 1\n Mg Mg26 1 0.7498 0.2502 0.0000 1\n Mg Mg27 1 0.7490 0.2510 0.5000 1\n Mg Mg28 1 0.7498 0.7498 0.0000 1\n Mg Mg29 1 0.7490 0.7490 0.5000 1\n Al Al30 1 0.0000 0.0000 0.0000 1\n Si Si31 1 0.0000 0.0000 0.5000 1\n O O32 1 0.2444 0.0000 0.0000 1\n O O33 1 0.2619 0.0000 0.5000 1\n O O34 1 0.2493 0.5000 0.0000 1\n O O35 1 0.2515 0.5000 0.5000 1\n O O36 1 0.7556 0.0000 0.0000 1\n O O37 1 0.7381 0.0000 0.5000 1\n O O38 1 0.7507 0.5000 0.0000 1\n O O39 1 0.7485 0.5000 0.5000 1\n O O40 1 0.2495 0.2495 0.2504 1\n O O41 1 0.2495 0.2495 0.7496 1\n O O42 1 0.2495 0.7505 0.2504 1\n O O43 1 0.2495 0.7505 0.7496 1\n O O44 1 0.7505 0.2495 0.2504 1\n O O45 1 0.7505 0.2495 0.7496 1\n O O46 1 0.7505 0.7505 0.2504 1\n O O47 1 0.7505 0.7505 0.7496 1\n O O48 1 0.0000 0.0000 0.2035 1\n O O49 1 0.0000 0.0000 0.7965 1\n O O50 1 0.0000 0.5000 0.2462 1\n O O51 1 0.0000 0.5000 0.7538 1\n O O52 1 0.5000 0.0000 0.2462 1\n O O53 1 0.5000 0.0000 0.7538 1\n O O54 1 0.5000 0.5000 0.2487 1\n O O55 1 0.5000 0.5000 0.7513 1\n O O56 1 0.0000 0.2444 0.0000 1\n O O57 1 0.0000 0.2619 0.5000 1\n O O58 1 0.0000 0.7556 0.0000 1\n O O59 1 0.0000 0.7381 0.5000 1\n O O60 1 0.5000 0.2493 0.0000 1\n O O61 1 0.5000 0.2515 0.5000 1\n O O62 1 0.5000 0.7507 0.0000 1\n O O63 1 0.5000 0.7485 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg29AlSiO32\n_chemical_formula_sum \"Mg29 Al1 Si1 O32\"\n_cell_length_a 8.4906\n_cell_length_b 8.4906\n_cell_length_c 8.6791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2480 0.2503 1.0000\n Mg Mg8 1.0000 0.0000 0.2480 0.7497 1.0000\n Mg Mg9 1.0000 0.0000 0.7520 0.2503 1.0000\n Mg Mg10 1.0000 0.0000 0.7520 0.7497 1.0000\n Mg Mg11 1.0000 0.5000 0.2495 0.2503 1.0000\n Mg Mg12 1.0000 0.5000 0.2495 0.7497 1.0000\n Mg Mg13 1.0000 0.5000 0.7505 0.2503 1.0000\n Mg Mg14 1.0000 0.5000 0.7505 0.7497 1.0000\n Mg Mg15 1.0000 0.2480 0.0000 0.2503 1.0000\n Mg Mg16 1.0000 0.2480 0.0000 0.7497 1.0000\n Mg Mg17 1.0000 0.2495 0.5000 0.2503 1.0000\n Mg Mg18 1.0000 0.2495 0.5000 0.7497 1.0000\n Mg Mg19 1.0000 0.7520 0.0000 0.2503 1.0000\n Mg Mg20 1.0000 0.7520 0.0000 0.7497 1.0000\n Mg Mg21 1.0000 0.7505 0.5000 0.2503 1.0000\n Mg Mg22 1.0000 0.7505 0.5000 0.7497 1.0000\n Mg Mg23 1.0000 0.2502 0.2502 0.0000 1.0000\n Mg Mg24 1.0000 0.2502 0.7498 0.0000 1.0000\n Mg Mg25 1.0000 0.2510 0.7490 0.5000 1.0000\n Mg Mg26 1.0000 0.7498 0.2502 0.0000 1.0000\n Mg Mg27 1.0000 0.7490 0.2510 0.5000 1.0000\n Mg Mg28 1.0000 0.7498 0.7498 0.0000 1.0000\n Mg Mg29 1.0000 0.7490 0.7490 0.5000 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2444 0.0000 0.0000 1.0000\n O O2 1.0000 0.2619 0.0000 0.5000 1.0000\n O O3 1.0000 0.2493 0.5000 0.0000 1.0000\n O O4 1.0000 0.2515 0.5000 0.5000 1.0000\n O O5 1.0000 0.7556 0.0000 0.0000 1.0000\n O O6 1.0000 0.7381 0.0000 0.5000 1.0000\n O O7 1.0000 0.7507 0.5000 0.0000 1.0000\n O O8 1.0000 0.7485 0.5000 0.5000 1.0000\n O O9 1.0000 0.2495 0.2495 0.2504 1.0000\n O O10 1.0000 0.2495 0.2495 0.7496 1.0000\n O O11 1.0000 0.2495 0.7505 0.2504 1.0000\n O O12 1.0000 0.2495 0.7505 0.7496 1.0000\n O O13 1.0000 0.7505 0.2495 0.2504 1.0000\n O O14 1.0000 0.7505 0.2495 0.7496 1.0000\n O O15 1.0000 0.7505 0.7505 0.2504 1.0000\n O O16 1.0000 0.7505 0.7505 0.7496 1.0000\n O O17 1.0000 0.0000 0.0000 0.2035 1.0000\n O O18 1.0000 0.0000 0.0000 0.7965 1.0000\n O O19 1.0000 0.0000 0.5000 0.2462 1.0000\n O O20 1.0000 0.0000 0.5000 0.7538 1.0000\n O O21 1.0000 0.5000 0.0000 0.2462 1.0000\n O O22 1.0000 0.5000 0.0000 0.7538 1.0000\n O O23 1.0000 0.5000 0.5000 0.2487 1.0000\n O O24 1.0000 0.5000 0.5000 0.7513 1.0000\n O O25 1.0000 0.0000 0.2444 0.0000 1.0000\n O O26 1.0000 0.0000 0.2619 0.5000 1.0000\n O O27 1.0000 0.0000 0.7556 0.0000 1.0000\n O O28 1.0000 0.0000 0.7381 0.5000 1.0000\n O O29 1.0000 0.5000 0.2493 0.0000 1.0000\n O O30 1.0000 0.5000 0.2515 0.5000 1.0000\n O O31 1.0000 0.5000 0.7507 0.0000 1.0000\n O O32 1.0000 0.5000 0.7485 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 48 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg30NbCO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6054\n_cell_length_b 8.6054\n_cell_length_c 8.5341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30NbCO32\n_chemical_formula_sum 'Mg30 Nb1 C1 O32'\n_cell_volume 631.9731\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.0000 0.0000 0.5000 1\n Mg Mg3 1 0.5000 0.0000 0.5000 1\n Mg Mg4 1 0.0000 0.5000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2615 0.2615 0.0000 1\n Mg Mg7 1 0.7385 0.2615 0.0000 1\n Mg Mg8 1 0.2615 0.7385 0.0000 1\n Mg Mg9 1 0.7385 0.7385 0.0000 1\n Mg Mg10 1 0.2519 0.2519 0.5000 1\n Mg Mg11 1 0.7481 0.2519 0.5000 1\n Mg Mg12 1 0.2519 0.7481 0.5000 1\n Mg Mg13 1 0.7481 0.7481 0.5000 1\n Mg Mg14 1 0.2548 0.0000 0.2538 1\n Mg Mg15 1 0.7452 0.0000 0.2538 1\n Mg Mg16 1 0.2527 0.5000 0.2465 1\n Mg Mg17 1 0.7473 0.5000 0.2465 1\n Mg Mg18 1 0.2548 0.0000 0.7462 1\n Mg Mg19 1 0.7452 0.0000 0.7462 1\n Mg Mg20 1 0.2527 0.5000 0.7535 1\n Mg Mg21 1 0.7473 0.5000 0.7535 1\n Mg Mg22 1 0.0000 0.2548 0.2538 1\n Mg Mg23 1 0.5000 0.2527 0.2465 1\n Mg Mg24 1 0.0000 0.7452 0.2538 1\n Mg Mg25 1 0.5000 0.7473 0.2465 1\n Mg Mg26 1 0.0000 0.2548 0.7462 1\n Mg Mg27 1 0.5000 0.2527 0.7535 1\n Mg Mg28 1 0.0000 0.7452 0.7462 1\n Mg Mg29 1 0.5000 0.7473 0.7535 1\n Nb Nb30 1 0.0000 0.0000 0.0000 1\n C C31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.0000 0.0000 0.2570 1\n O O33 1 0.5000 0.0000 0.2536 1\n O O34 1 0.0000 0.5000 0.2536 1\n O O35 1 0.5000 0.5000 0.2560 1\n O O36 1 0.0000 0.0000 0.7430 1\n O O37 1 0.5000 0.0000 0.7464 1\n O O38 1 0.0000 0.5000 0.7464 1\n O O39 1 0.5000 0.5000 0.7440 1\n O O40 1 0.2498 0.2498 0.2488 1\n O O41 1 0.7502 0.2498 0.2488 1\n O O42 1 0.2498 0.7502 0.2488 1\n O O43 1 0.7502 0.7502 0.2488 1\n O O44 1 0.2498 0.2498 0.7512 1\n O O45 1 0.7502 0.2498 0.7512 1\n O O46 1 0.2498 0.7502 0.7512 1\n O O47 1 0.7502 0.7502 0.7512 1\n O O48 1 0.2469 0.0000 0.0000 1\n O O49 1 0.7531 0.0000 0.0000 1\n O O50 1 0.2267 0.5000 0.0000 1\n O O51 1 0.7733 0.5000 0.0000 1\n O O52 1 0.2500 0.0000 0.5000 1\n O O53 1 0.7500 0.0000 0.5000 1\n O O54 1 0.2499 0.5000 0.5000 1\n O O55 1 0.7501 0.5000 0.5000 1\n O O56 1 0.0000 0.2469 0.0000 1\n O O57 1 0.5000 0.2267 0.0000 1\n O O58 1 0.0000 0.7531 0.0000 1\n O O59 1 0.5000 0.7733 0.0000 1\n O O60 1 0.0000 0.2500 0.5000 1\n O O61 1 0.5000 0.2499 0.5000 1\n O O62 1 0.0000 0.7500 0.5000 1\n O O63 1 0.5000 0.7501 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg30NbCO31\n_chemical_formula_sum \"Mg30 Nb1 C1 O31\"\n_cell_length_a 8.6054\n_cell_length_b 8.6054\n_cell_length_c 8.5341\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2615 0.2615 0.0000 1.0000\n Mg Mg8 1.0000 0.7385 0.2615 0.0000 1.0000\n Mg Mg9 1.0000 0.2615 0.7385 0.0000 1.0000\n Mg Mg10 1.0000 0.7385 0.7385 0.0000 1.0000\n Mg Mg11 1.0000 0.2519 0.2519 0.5000 1.0000\n Mg Mg12 1.0000 0.7481 0.2519 0.5000 1.0000\n Mg Mg13 1.0000 0.2519 0.7481 0.5000 1.0000\n Mg Mg14 1.0000 0.7481 0.7481 0.5000 1.0000\n Mg Mg15 1.0000 0.2548 0.0000 0.2538 1.0000\n Mg Mg16 1.0000 0.7452 0.0000 0.2538 1.0000\n Mg Mg17 1.0000 0.2527 0.5000 0.2465 1.0000\n Mg Mg18 1.0000 0.7473 0.5000 0.2465 1.0000\n Mg Mg19 1.0000 0.2548 0.0000 0.7462 1.0000\n Mg Mg20 1.0000 0.7452 0.0000 0.7462 1.0000\n Mg Mg21 1.0000 0.2527 0.5000 0.7535 1.0000\n Mg Mg22 1.0000 0.7473 0.5000 0.7535 1.0000\n Mg Mg23 1.0000 0.0000 0.2548 0.2538 1.0000\n Mg Mg24 1.0000 0.5000 0.2527 0.2465 1.0000\n Mg Mg25 1.0000 0.0000 0.7452 0.2538 1.0000\n Mg Mg26 1.0000 0.5000 0.7473 0.2465 1.0000\n Mg Mg27 1.0000 0.0000 0.2548 0.7462 1.0000\n Mg Mg28 1.0000 0.5000 0.2527 0.7535 1.0000\n Mg Mg29 1.0000 0.0000 0.7452 0.7462 1.0000\n Mg Mg30 1.0000 0.5000 0.7473 0.7535 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2570 1.0000\n O O2 1.0000 0.5000 0.0000 0.2536 1.0000\n O O3 1.0000 0.0000 0.5000 0.2536 1.0000\n O O4 1.0000 0.5000 0.5000 0.2560 1.0000\n O O5 1.0000 0.0000 0.0000 0.7430 1.0000\n O O6 1.0000 0.5000 0.0000 0.7464 1.0000\n O O7 1.0000 0.0000 0.5000 0.7464 1.0000\n O O8 1.0000 0.5000 0.5000 0.7440 1.0000\n O O9 1.0000 0.2498 0.2498 0.2488 1.0000\n O O10 1.0000 0.7502 0.2498 0.2488 1.0000\n O O11 1.0000 0.2498 0.7502 0.2488 1.0000\n O O12 1.0000 0.7502 0.7502 0.2488 1.0000\n O O13 1.0000 0.2498 0.2498 0.7512 1.0000\n O O14 1.0000 0.7502 0.2498 0.7512 1.0000\n O O15 1.0000 0.2498 0.7502 0.7512 1.0000\n O O16 1.0000 0.7502 0.7502 0.7512 1.0000\n O O17 1.0000 0.7531 0.0000 0.0000 1.0000\n O O18 1.0000 0.2267 0.5000 0.0000 1.0000\n O O19 1.0000 0.7733 0.5000 0.0000 1.0000\n O O20 1.0000 0.2500 0.0000 0.5000 1.0000\n O O21 1.0000 0.7500 0.0000 0.5000 1.0000\n O O22 1.0000 0.2499 0.5000 0.5000 1.0000\n O O23 1.0000 0.7501 0.5000 0.5000 1.0000\n O O24 1.0000 0.0000 0.2469 0.0000 1.0000\n O O25 1.0000 0.5000 0.2267 0.0000 1.0000\n O O26 1.0000 0.0000 0.7531 0.0000 1.0000\n O O27 1.0000 0.5000 0.7733 0.0000 1.0000\n O O28 1.0000 0.0000 0.2500 0.5000 1.0000\n O O29 1.0000 0.5000 0.2499 0.5000 1.0000\n O O30 1.0000 0.0000 0.7500 0.5000 1.0000\n O O31 1.0000 0.5000 0.7501 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 59 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg30CrBiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6441\n_cell_length_b 8.6441\n_cell_length_c 8.6508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg30CrBiO32\n_chemical_formula_sum 'Mg30 Cr1 Bi1 O32'\n_cell_volume 646.3884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.0000 0.5000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.0000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.5000 1\n Mg Mg6 1 0.2412 0.2412 0.0000 1\n Mg Mg7 1 0.2412 0.7588 0.0000 1\n Mg Mg8 1 0.7588 0.2412 0.0000 1\n Mg Mg9 1 0.7588 0.7588 0.0000 1\n Mg Mg10 1 0.2481 0.2481 0.5000 1\n Mg Mg11 1 0.2481 0.7519 0.5000 1\n Mg Mg12 1 0.7519 0.2481 0.5000 1\n Mg Mg13 1 0.7519 0.7519 0.5000 1\n Mg Mg14 1 0.0000 0.2480 0.2507 1\n Mg Mg15 1 0.0000 0.7520 0.2507 1\n Mg Mg16 1 0.5000 0.2415 0.2575 1\n Mg Mg17 1 0.5000 0.7585 0.2575 1\n Mg Mg18 1 0.0000 0.2480 0.7493 1\n Mg Mg19 1 0.0000 0.7520 0.7493 1\n Mg Mg20 1 0.5000 0.2415 0.7425 1\n Mg Mg21 1 0.5000 0.7585 0.7425 1\n Mg Mg22 1 0.2480 0.0000 0.2507 1\n Mg Mg23 1 0.2415 0.5000 0.2575 1\n Mg Mg24 1 0.7520 0.0000 0.2507 1\n Mg Mg25 1 0.7585 0.5000 0.2575 1\n Mg Mg26 1 0.2480 0.0000 0.7493 1\n Mg Mg27 1 0.2415 0.5000 0.7425 1\n Mg Mg28 1 0.7520 0.0000 0.7493 1\n Mg Mg29 1 0.7585 0.5000 0.7425 1\n Cr Cr30 1 0.0000 0.0000 0.0000 1\n Bi Bi31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.0000 0.0000 0.2664 1\n O O33 1 0.0000 0.5000 0.2544 1\n O O34 1 0.5000 0.0000 0.2544 1\n O O35 1 0.5000 0.5000 0.2663 1\n O O36 1 0.0000 0.0000 0.7336 1\n O O37 1 0.0000 0.5000 0.7456 1\n O O38 1 0.5000 0.0000 0.7456 1\n O O39 1 0.5000 0.5000 0.7337 1\n O O40 1 0.2508 0.2508 0.2490 1\n O O41 1 0.2508 0.7492 0.2490 1\n O O42 1 0.7492 0.2508 0.2490 1\n O O43 1 0.7492 0.7492 0.2490 1\n O O44 1 0.2508 0.2508 0.7510 1\n O O45 1 0.2508 0.7492 0.7510 1\n O O46 1 0.7492 0.2508 0.7510 1\n O O47 1 0.7492 0.7492 0.7510 1\n O O48 1 0.0000 0.2634 0.0000 1\n O O49 1 0.0000 0.7366 0.0000 1\n O O50 1 0.5000 0.2351 0.0000 1\n O O51 1 0.5000 0.7649 0.0000 1\n O O52 1 0.0000 0.2519 0.5000 1\n O O53 1 0.0000 0.7481 0.5000 1\n O O54 1 0.5000 0.2498 0.5000 1\n O O55 1 0.5000 0.7502 0.5000 1\n O O56 1 0.2634 0.0000 0.0000 1\n O O57 1 0.2351 0.5000 0.0000 1\n O O58 1 0.7366 0.0000 0.0000 1\n O O59 1 0.7649 0.5000 0.0000 1\n O O60 1 0.2519 0.0000 0.5000 1\n O O61 1 0.2498 0.5000 0.5000 1\n O O62 1 0.7481 0.0000 0.5000 1\n O O63 1 0.7502 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg30CrBiO31\n_chemical_formula_sum \"Mg30 Cr1 Bi1 O31\"\n_cell_length_a 8.6441\n_cell_length_b 8.6441\n_cell_length_c 8.6508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg4 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.2412 0.2412 0.0000 1.0000\n Mg Mg8 1.0000 0.2412 0.7588 0.0000 1.0000\n Mg Mg9 1.0000 0.7588 0.2412 0.0000 1.0000\n Mg Mg10 1.0000 0.7588 0.7588 0.0000 1.0000\n Mg Mg11 1.0000 0.2481 0.2481 0.5000 1.0000\n Mg Mg12 1.0000 0.2481 0.7519 0.5000 1.0000\n Mg Mg13 1.0000 0.7519 0.2481 0.5000 1.0000\n Mg Mg14 1.0000 0.7519 0.7519 0.5000 1.0000\n Mg Mg15 1.0000 0.0000 0.2480 0.2507 1.0000\n Mg Mg16 1.0000 0.0000 0.7520 0.2507 1.0000\n Mg Mg17 1.0000 0.5000 0.2415 0.2575 1.0000\n Mg Mg18 1.0000 0.5000 0.7585 0.2575 1.0000\n Mg Mg19 1.0000 0.0000 0.2480 0.7493 1.0000\n Mg Mg20 1.0000 0.0000 0.7520 0.7493 1.0000\n Mg Mg21 1.0000 0.5000 0.2415 0.7425 1.0000\n Mg Mg22 1.0000 0.5000 0.7585 0.7425 1.0000\n Mg Mg23 1.0000 0.2480 0.0000 0.2507 1.0000\n Mg Mg24 1.0000 0.2415 0.5000 0.2575 1.0000\n Mg Mg25 1.0000 0.7520 0.0000 0.2507 1.0000\n Mg Mg26 1.0000 0.7585 0.5000 0.2575 1.0000\n Mg Mg27 1.0000 0.2480 0.0000 0.7493 1.0000\n Mg Mg28 1.0000 0.2415 0.5000 0.7425 1.0000\n Mg Mg29 1.0000 0.7520 0.0000 0.7493 1.0000\n Mg Mg30 1.0000 0.7585 0.5000 0.7425 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Bi Bi1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2664 1.0000\n O O2 1.0000 0.0000 0.5000 0.2544 1.0000\n O O3 1.0000 0.5000 0.0000 0.2544 1.0000\n O O4 1.0000 0.5000 0.5000 0.2663 1.0000\n O O5 1.0000 0.0000 0.0000 0.7336 1.0000\n O O6 1.0000 0.0000 0.5000 0.7456 1.0000\n O O7 1.0000 0.5000 0.0000 0.7456 1.0000\n O O8 1.0000 0.5000 0.5000 0.7337 1.0000\n O O9 1.0000 0.2508 0.2508 0.2490 1.0000\n O O10 1.0000 0.2508 0.7492 0.2490 1.0000\n O O11 1.0000 0.7492 0.2508 0.2490 1.0000\n O O12 1.0000 0.7492 0.7492 0.2490 1.0000\n O O13 1.0000 0.2508 0.2508 0.7510 1.0000\n O O14 1.0000 0.2508 0.7492 0.7510 1.0000\n O O15 1.0000 0.7492 0.2508 0.7510 1.0000\n O O16 1.0000 0.7492 0.7492 0.7510 1.0000\n O O17 1.0000 0.0000 0.2634 0.0000 1.0000\n O O18 1.0000 0.0000 0.7366 0.0000 1.0000\n O O19 1.0000 0.5000 0.2351 0.0000 1.0000\n O O20 1.0000 0.5000 0.7649 0.0000 1.0000\n O O21 1.0000 0.0000 0.2519 0.5000 1.0000\n O O22 1.0000 0.0000 0.7481 0.5000 1.0000\n O O23 1.0000 0.5000 0.2498 0.5000 1.0000\n O O24 1.0000 0.5000 0.7502 0.5000 1.0000\n O O25 1.0000 0.2634 0.0000 0.0000 1.0000\n O O26 1.0000 0.2351 0.5000 0.0000 1.0000\n O O27 1.0000 0.7366 0.0000 0.0000 1.0000\n O O28 1.0000 0.2519 0.0000 0.5000 1.0000\n O O29 1.0000 0.2498 0.5000 0.5000 1.0000\n O O30 1.0000 0.7481 0.0000 0.5000 1.0000\n O O31 1.0000 0.7502 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 45 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbCeMg30O32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6962\n_cell_length_b 8.6962\n_cell_length_c 8.7845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCeMg30O32\n_chemical_formula_sum 'Rb1 Ce1 Mg30 O32'\n_cell_volume 664.3186\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0000 0.0000 0.5000 1\n Ce Ce1 1 0.0000 0.0000 0.0000 1\n Mg Mg2 1 0.0000 0.5000 0.0000 1\n Mg Mg3 1 0.0000 0.5000 0.5000 1\n Mg Mg4 1 0.5000 0.0000 0.0000 1\n Mg Mg5 1 0.5000 0.0000 0.5000 1\n Mg Mg6 1 0.5000 0.5000 0.0000 1\n Mg Mg7 1 0.5000 0.5000 0.5000 1\n Mg Mg8 1 0.0000 0.2621 0.2563 1\n Mg Mg9 1 0.0000 0.2621 0.7437 1\n Mg Mg10 1 0.0000 0.7379 0.2563 1\n Mg Mg11 1 0.0000 0.7379 0.7437 1\n Mg Mg12 1 0.5000 0.2513 0.2515 1\n Mg Mg13 1 0.5000 0.2513 0.7485 1\n Mg Mg14 1 0.5000 0.7487 0.2515 1\n Mg Mg15 1 0.5000 0.7487 0.7485 1\n Mg Mg16 1 0.2621 0.0000 0.2563 1\n Mg Mg17 1 0.2621 0.0000 0.7437 1\n Mg Mg18 1 0.2513 0.5000 0.2515 1\n Mg Mg19 1 0.2513 0.5000 0.7485 1\n Mg Mg20 1 0.7379 0.0000 0.2563 1\n Mg Mg21 1 0.7379 0.0000 0.7437 1\n Mg Mg22 1 0.7487 0.5000 0.2515 1\n Mg Mg23 1 0.7487 0.5000 0.7485 1\n Mg Mg24 1 0.2578 0.2578 0.0000 1\n Mg Mg25 1 0.2540 0.2540 0.5000 1\n Mg Mg26 1 0.2578 0.7422 0.0000 1\n Mg Mg27 1 0.2540 0.7460 0.5000 1\n Mg Mg28 1 0.7422 0.2578 0.0000 1\n Mg Mg29 1 0.7460 0.2540 0.5000 1\n Mg Mg30 1 0.7422 0.7422 0.0000 1\n Mg Mg31 1 0.7460 0.7460 0.5000 1\n O O32 1 0.2678 0.0000 0.0000 1\n O O33 1 0.2800 0.0000 0.5000 1\n O O34 1 0.2537 0.5000 0.0000 1\n O O35 1 0.2559 0.5000 0.5000 1\n O O36 1 0.7322 0.0000 0.0000 1\n O O37 1 0.7200 0.0000 0.5000 1\n O O38 1 0.7463 0.5000 0.0000 1\n O O39 1 0.7441 0.5000 0.5000 1\n O O40 1 0.2491 0.2491 0.2497 1\n O O41 1 0.2491 0.2491 0.7503 1\n O O42 1 0.2491 0.7509 0.2497 1\n O O43 1 0.2491 0.7509 0.7503 1\n O O44 1 0.7509 0.2491 0.2497 1\n O O45 1 0.7509 0.2491 0.7503 1\n O O46 1 0.7509 0.7509 0.2497 1\n O O47 1 0.7509 0.7509 0.7503 1\n O O48 1 0.0000 0.0000 0.2384 1\n O O49 1 0.0000 0.0000 0.7616 1\n O O50 1 0.0000 0.5000 0.2462 1\n O O51 1 0.0000 0.5000 0.7538 1\n O O52 1 0.5000 0.0000 0.2462 1\n O O53 1 0.5000 0.0000 0.7538 1\n O O54 1 0.5000 0.5000 0.2483 1\n O O55 1 0.5000 0.5000 0.7517 1\n O O56 1 0.0000 0.2678 0.0000 1\n O O57 1 0.0000 0.2800 0.5000 1\n O O58 1 0.0000 0.7322 0.0000 1\n O O59 1 0.0000 0.7200 0.5000 1\n O O60 1 0.5000 0.2537 0.0000 1\n O O61 1 0.5000 0.2559 0.5000 1\n O O62 1 0.5000 0.7463 0.0000 1\n O O63 1 0.5000 0.7441 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural RbCeMg30O31\n_chemical_formula_sum \"Rb1 Ce1 Mg30 O31\"\n_cell_length_a 8.6962\n_cell_length_b 8.6962\n_cell_length_c 8.7845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2621 0.2563 1.0000\n Mg Mg8 1.0000 0.0000 0.2621 0.7437 1.0000\n Mg Mg9 1.0000 0.0000 0.7379 0.2563 1.0000\n Mg Mg10 1.0000 0.0000 0.7379 0.7437 1.0000\n Mg Mg11 1.0000 0.5000 0.2513 0.2515 1.0000\n Mg Mg12 1.0000 0.5000 0.2513 0.7485 1.0000\n Mg Mg13 1.0000 0.5000 0.7487 0.2515 1.0000\n Mg Mg14 1.0000 0.5000 0.7487 0.7485 1.0000\n Mg Mg15 1.0000 0.2621 0.0000 0.2563 1.0000\n Mg Mg16 1.0000 0.2621 0.0000 0.7437 1.0000\n Mg Mg17 1.0000 0.2513 0.5000 0.2515 1.0000\n Mg Mg18 1.0000 0.2513 0.5000 0.7485 1.0000\n Mg Mg19 1.0000 0.7379 0.0000 0.2563 1.0000\n Mg Mg20 1.0000 0.7379 0.0000 0.7437 1.0000\n Mg Mg21 1.0000 0.7487 0.5000 0.2515 1.0000\n Mg Mg22 1.0000 0.7487 0.5000 0.7485 1.0000\n Mg Mg23 1.0000 0.2578 0.2578 0.0000 1.0000\n Mg Mg24 1.0000 0.2540 0.2540 0.5000 1.0000\n Mg Mg25 1.0000 0.2578 0.7422 0.0000 1.0000\n Mg Mg26 1.0000 0.2540 0.7460 0.5000 1.0000\n Mg Mg27 1.0000 0.7422 0.2578 0.0000 1.0000\n Mg Mg28 1.0000 0.7460 0.2540 0.5000 1.0000\n Mg Mg29 1.0000 0.7422 0.7422 0.0000 1.0000\n Mg Mg30 1.0000 0.7460 0.7460 0.5000 1.0000\n O O1 1.0000 0.2678 0.0000 0.0000 1.0000\n O O2 1.0000 0.2800 0.0000 0.5000 1.0000\n O O3 1.0000 0.2537 0.5000 0.0000 1.0000\n O O4 1.0000 0.2559 0.5000 0.5000 1.0000\n O O5 1.0000 0.7322 0.0000 0.0000 1.0000\n O O6 1.0000 0.7200 0.0000 0.5000 1.0000\n O O7 1.0000 0.7463 0.5000 0.0000 1.0000\n O O8 1.0000 0.7441 0.5000 0.5000 1.0000\n O O9 1.0000 0.2491 0.2491 0.2497 1.0000\n O O10 1.0000 0.2491 0.2491 0.7503 1.0000\n O O11 1.0000 0.2491 0.7509 0.2497 1.0000\n O O12 1.0000 0.2491 0.7509 0.7503 1.0000\n O O13 1.0000 0.7509 0.2491 0.2497 1.0000\n O O14 1.0000 0.7509 0.7509 0.2497 1.0000\n O O15 1.0000 0.7509 0.7509 0.7503 1.0000\n O O16 1.0000 0.0000 0.0000 0.2384 1.0000\n O O17 1.0000 0.0000 0.0000 0.7616 1.0000\n O O18 1.0000 0.0000 0.5000 0.2462 1.0000\n O O19 1.0000 0.0000 0.5000 0.7538 1.0000\n O O20 1.0000 0.5000 0.0000 0.2462 1.0000\n O O21 1.0000 0.5000 0.0000 0.7538 1.0000\n O O22 1.0000 0.5000 0.5000 0.2483 1.0000\n O O23 1.0000 0.5000 0.5000 0.7517 1.0000\n O O24 1.0000 0.0000 0.2678 0.0000 1.0000\n O O25 1.0000 0.0000 0.2800 0.5000 1.0000\n O O26 1.0000 0.0000 0.7322 0.0000 1.0000\n O O27 1.0000 0.0000 0.7200 0.5000 1.0000\n O O28 1.0000 0.5000 0.2537 0.0000 1.0000\n O O29 1.0000 0.5000 0.2559 0.5000 1.0000\n O O30 1.0000 0.5000 0.7463 0.0000 1.0000\n O O31 1.0000 0.5000 0.7441 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 49 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrMg30TiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6231\n_cell_length_b 8.6231\n_cell_length_c 8.6243\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg30TiO32\n_chemical_formula_sum 'Sr1 Mg30 Ti1 O32'\n_cell_volume 641.2863\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0000 0.0000 0.5000 1\n Mg Mg1 1 0.0000 0.5000 0.0000 1\n Mg Mg2 1 0.0000 0.5000 0.5000 1\n Mg Mg3 1 0.5000 0.0000 0.0000 1\n Mg Mg4 1 0.5000 0.0000 0.5000 1\n Mg Mg5 1 0.5000 0.5000 0.0000 1\n Mg Mg6 1 0.5000 0.5000 0.5000 1\n Mg Mg7 1 0.0000 0.2574 0.2465 1\n Mg Mg8 1 0.0000 0.2574 0.7535 1\n Mg Mg9 1 0.0000 0.7426 0.2465 1\n Mg Mg10 1 0.0000 0.7426 0.7535 1\n Mg Mg11 1 0.5000 0.2510 0.2494 1\n Mg Mg12 1 0.5000 0.2510 0.7506 1\n Mg Mg13 1 0.5000 0.7490 0.2494 1\n Mg Mg14 1 0.5000 0.7490 0.7506 1\n Mg Mg15 1 0.2574 0.0000 0.2465 1\n Mg Mg16 1 0.2574 0.0000 0.7535 1\n Mg Mg17 1 0.2510 0.5000 0.2494 1\n Mg Mg18 1 0.2510 0.5000 0.7506 1\n Mg Mg19 1 0.7426 -0.0000 0.2465 1\n Mg Mg20 1 0.7426 0.0000 0.7535 1\n Mg Mg21 1 0.7490 0.5000 0.2494 1\n Mg Mg22 1 0.7490 0.5000 0.7506 1\n Mg Mg23 1 0.2509 0.2509 0.0000 1\n Mg Mg24 1 0.2553 0.2553 0.5000 1\n Mg Mg25 1 0.2509 0.7491 0.0000 1\n Mg Mg26 1 0.2553 0.7447 0.5000 1\n Mg Mg27 1 0.7491 0.2509 0.0000 1\n Mg Mg28 1 0.7447 0.2553 0.5000 1\n Mg Mg29 1 0.7491 0.7491 0.0000 1\n Mg Mg30 1 0.7447 0.7447 0.5000 1\n Ti Ti31 1 0.0000 0.0000 0.0000 1\n O O32 1 0.2571 -0.0000 0.0000 1\n O O33 1 0.2705 0.0000 0.5000 1\n O O34 1 0.2513 0.5000 0.0000 1\n O O35 1 0.2540 0.5000 0.5000 1\n O O36 1 0.7429 0.0000 0.0000 1\n O O37 1 0.7295 -0.0000 0.5000 1\n O O38 1 0.7487 0.5000 0.0000 1\n O O39 1 0.7460 0.5000 0.5000 1\n O O40 1 0.2495 0.2495 0.2501 1\n O O41 1 0.2495 0.2495 0.7499 1\n O O42 1 0.2495 0.7505 0.2501 1\n O O43 1 0.2495 0.7505 0.7499 1\n O O44 1 0.7505 0.2495 0.2501 1\n O O45 1 0.7505 0.2495 0.7499 1\n O O46 1 0.7505 0.7505 0.2501 1\n O O47 1 0.7505 0.7505 0.7499 1\n O O48 1 0.0000 -0.0000 0.2327 1\n O O49 1 0.0000 -0.0000 0.7673 1\n O O50 1 0.0000 0.5000 0.2463 1\n O O51 1 0.0000 0.5000 0.7537 1\n O O52 1 0.5000 0.0000 0.2463 1\n O O53 1 0.5000 0.0000 0.7537 1\n O O54 1 0.5000 0.5000 0.2491 1\n O O55 1 0.5000 0.5000 0.7509 1\n O O56 1 0.0000 0.2571 0.0000 1\n O O57 1 0.0000 0.2705 0.5000 1\n O O58 1 0.0000 0.7429 0.0000 1\n O O59 1 0.0000 0.7295 0.5000 1\n O O60 1 0.5000 0.2513 0.0000 1\n O O61 1 0.5000 0.2540 0.5000 1\n O O62 1 0.5000 0.7487 0.0000 1\n O O63 1 0.5000 0.7460 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural SrMg30TiO31\n_chemical_formula_sum \"Sr1 Mg30 Ti1 O31\"\n_cell_length_a 8.6231\n_cell_length_b 8.6231\n_cell_length_c 8.6243\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Mg Mg1 1.0000 0.0000 0.5000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Mg Mg3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg4 1.0000 0.5000 0.0000 0.5000 1.0000\n Mg Mg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Mg Mg6 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg7 1.0000 0.0000 0.2574 0.2465 1.0000\n Mg Mg8 1.0000 0.0000 0.2574 0.7535 1.0000\n Mg Mg9 1.0000 0.0000 0.7426 0.2465 1.0000\n Mg Mg10 1.0000 0.0000 0.7426 0.7535 1.0000\n Mg Mg11 1.0000 0.5000 0.2510 0.2494 1.0000\n Mg Mg12 1.0000 0.5000 0.2510 0.7506 1.0000\n Mg Mg13 1.0000 0.5000 0.7490 0.2494 1.0000\n Mg Mg14 1.0000 0.5000 0.7490 0.7506 1.0000\n Mg Mg15 1.0000 0.2574 0.0000 0.2465 1.0000\n Mg Mg16 1.0000 0.2574 0.0000 0.7535 1.0000\n Mg Mg17 1.0000 0.2510 0.5000 0.2494 1.0000\n Mg Mg18 1.0000 0.2510 0.5000 0.7506 1.0000\n Mg Mg19 1.0000 0.7426 0.0000 0.2465 1.0000\n Mg Mg20 1.0000 0.7426 0.0000 0.7535 1.0000\n Mg Mg21 1.0000 0.7490 0.5000 0.2494 1.0000\n Mg Mg22 1.0000 0.7490 0.5000 0.7506 1.0000\n Mg Mg23 1.0000 0.2509 0.2509 0.0000 1.0000\n Mg Mg24 1.0000 0.2553 0.2553 0.5000 1.0000\n Mg Mg25 1.0000 0.2509 0.7491 0.0000 1.0000\n Mg Mg26 1.0000 0.2553 0.7447 0.5000 1.0000\n Mg Mg27 1.0000 0.7491 0.2509 0.0000 1.0000\n Mg Mg28 1.0000 0.7447 0.2553 0.5000 1.0000\n Mg Mg29 1.0000 0.7491 0.7491 0.0000 1.0000\n Mg Mg30 1.0000 0.7447 0.7447 0.5000 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2571 0.0000 0.0000 1.0000\n O O2 1.0000 0.2705 0.0000 0.5000 1.0000\n O O3 1.0000 0.2513 0.5000 0.0000 1.0000\n O O4 1.0000 0.2540 0.5000 0.5000 1.0000\n O O5 1.0000 0.7429 0.0000 0.0000 1.0000\n O O6 1.0000 0.7295 0.0000 0.5000 1.0000\n O O7 1.0000 0.7487 0.5000 0.0000 1.0000\n O O8 1.0000 0.7460 0.5000 0.5000 1.0000\n O O9 1.0000 0.2495 0.2495 0.2501 1.0000\n O O10 1.0000 0.2495 0.2495 0.7499 1.0000\n O O11 1.0000 0.2495 0.7505 0.2501 1.0000\n O O12 1.0000 0.2495 0.7505 0.7499 1.0000\n O O13 1.0000 0.7505 0.2495 0.2501 1.0000\n O O14 1.0000 0.7505 0.2495 0.7499 1.0000\n O O15 1.0000 0.7505 0.7505 0.2501 1.0000\n O O16 1.0000 0.7505 0.7505 0.7499 1.0000\n O O17 1.0000 0.0000 0.0000 0.2327 1.0000\n O O18 1.0000 0.0000 0.5000 0.2463 1.0000\n O O19 1.0000 0.0000 0.5000 0.7537 1.0000\n O O20 1.0000 0.5000 0.0000 0.2463 1.0000\n O O21 1.0000 0.5000 0.0000 0.7537 1.0000\n O O22 1.0000 0.5000 0.5000 0.2491 1.0000\n O O23 1.0000 0.5000 0.5000 0.7509 1.0000\n O O24 1.0000 0.0000 0.2571 0.0000 1.0000\n O O25 1.0000 0.0000 0.2705 0.5000 1.0000\n O O26 1.0000 0.0000 0.7429 0.0000 1.0000\n O O27 1.0000 0.0000 0.7295 0.5000 1.0000\n O O28 1.0000 0.5000 0.2513 0.0000 1.0000\n O O29 1.0000 0.5000 0.2540 0.5000 1.0000\n O O30 1.0000 0.5000 0.7487 0.0000 1.0000\n O O31 1.0000 0.5000 0.7460 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe2(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8798\n_cell_length_b 8.8798\n_cell_length_c 16.5476\n_cell_angle_alpha 61.4401\n_cell_angle_beta 61.4401\n_cell_angle_gamma 33.5719\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe2(PO4)2\n_chemical_formula_sum 'Mg4 Fe8 P8 O32'\n_cell_volume 625.1281\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1416 0.5592 0.1236 1\n Mg Mg1 1 0.4408 0.8584 0.3764 1\n Mg Mg2 1 0.5592 0.1416 0.6236 1\n Mg Mg3 1 0.8584 0.4408 0.8764 1\n Fe Fe4 1 0.3942 0.7962 0.0340 1\n Fe Fe5 1 0.2038 0.6058 0.4660 1\n Fe Fe6 1 0.6058 0.2038 0.9660 1\n Fe Fe7 1 0.0000 0.5000 0.0000 1\n Fe Fe8 1 0.7962 0.3942 0.5340 1\n Fe Fe9 1 0.5748 0.4252 0.7500 1\n Fe Fe10 1 0.4252 0.5748 0.2500 1\n Fe Fe11 1 0.5000 0.0000 0.5000 1\n P P12 1 0.4874 0.9365 0.1442 1\n P P13 1 0.8201 0.2219 0.3888 1\n P P14 1 0.5126 0.0635 0.8558 1\n P P15 1 0.2219 0.8201 0.8888 1\n P P16 1 0.9365 0.4874 0.6442 1\n P P17 1 0.0635 0.5126 0.3558 1\n P P18 1 0.1799 0.7781 0.6112 1\n P P19 1 0.7781 0.1799 0.1112 1\n O O20 1 0.1998 0.2749 0.9005 1\n O O21 1 0.5734 0.2607 0.0806 1\n O O22 1 0.2749 0.1998 0.4005 1\n O O23 1 0.6466 0.1910 0.4589 1\n O O24 1 0.6747 0.7849 0.9275 1\n O O25 1 0.7627 0.3420 0.2898 1\n O O26 1 0.8090 0.3534 0.0411 1\n O O27 1 0.9295 0.1321 0.8953 1\n O O28 1 0.3534 0.8090 0.5411 1\n O O29 1 0.7393 0.4266 0.4194 1\n O O30 1 0.6045 0.1572 0.8559 1\n O O31 1 0.9712 0.4317 0.7388 1\n O O32 1 0.4266 0.7393 0.9194 1\n O O33 1 0.1321 0.9295 0.3953 1\n O O34 1 0.8002 0.7251 0.0995 1\n O O35 1 0.3955 0.8428 0.1441 1\n O O36 1 0.4317 0.9712 0.2388 1\n O O37 1 0.1910 0.6466 0.9589 1\n O O38 1 0.1572 0.6045 0.3559 1\n O O39 1 0.0288 0.5683 0.2612 1\n O O40 1 0.8679 0.0705 0.6047 1\n O O41 1 0.7849 0.6747 0.4275 1\n O O42 1 0.0705 0.8679 0.1047 1\n O O43 1 0.3420 0.7627 0.7898 1\n O O44 1 0.2607 0.5734 0.5806 1\n O O45 1 0.7251 0.8002 0.5995 1\n O O46 1 0.5683 0.0288 0.7612 1\n O O47 1 0.2151 0.3253 0.5725 1\n O O48 1 0.3253 0.2151 0.0725 1\n O O49 1 0.6580 0.2373 0.2102 1\n O O50 1 0.2373 0.6580 0.7102 1\n O O51 1 0.8428 0.3955 0.6441 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Fe8P7O32\n_chemical_formula_sum \"Mg4 Fe8 P7 O32\"\n_cell_length_a 8.8798\n_cell_length_b 8.8798\n_cell_length_c 16.5476\n_cell_angle_alpha 61.4401\n_cell_angle_beta 61.4401\n_cell_angle_gamma 33.5719\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1416 0.5592 0.1236 1.0000\n Mg Mg2 1.0000 0.4408 0.8584 0.3764 1.0000\n Mg Mg3 1.0000 0.5592 0.1416 0.6236 1.0000\n Mg Mg4 1.0000 0.8584 0.4408 0.8764 1.0000\n Fe Fe1 1.0000 0.3942 0.7962 0.0340 1.0000\n Fe Fe2 1.0000 0.2038 0.6058 0.4660 1.0000\n Fe Fe3 1.0000 0.6058 0.2038 0.9660 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe5 1.0000 0.7962 0.3942 0.5340 1.0000\n Fe Fe6 1.0000 0.5748 0.4252 0.7500 1.0000\n Fe Fe7 1.0000 0.4252 0.5748 0.2500 1.0000\n Fe Fe8 1.0000 0.5000 0.0000 0.5000 1.0000\n P P1 1.0000 0.4874 0.9365 0.1442 1.0000\n P P2 1.0000 0.8201 0.2219 0.3888 1.0000\n P P3 1.0000 0.5126 0.0635 0.8558 1.0000\n P P4 1.0000 0.2219 0.8201 0.8888 1.0000\n P P5 1.0000 0.9365 0.4874 0.6442 1.0000\n P P6 1.0000 0.0635 0.5126 0.3558 1.0000\n P P7 1.0000 0.7781 0.1799 0.1112 1.0000\n O O1 1.0000 0.1998 0.2749 0.9005 1.0000\n O O2 1.0000 0.5734 0.2607 0.0806 1.0000\n O O3 1.0000 0.2749 0.1998 0.4005 1.0000\n O O4 1.0000 0.6466 0.1910 0.4589 1.0000\n O O5 1.0000 0.6747 0.7849 0.9275 1.0000\n O O6 1.0000 0.7627 0.3420 0.2898 1.0000\n O O7 1.0000 0.8090 0.3534 0.0411 1.0000\n O O8 1.0000 0.9295 0.1321 0.8953 1.0000\n O O9 1.0000 0.3534 0.8090 0.5411 1.0000\n O O10 1.0000 0.7393 0.4266 0.4194 1.0000\n O O11 1.0000 0.6045 0.1572 0.8559 1.0000\n O O12 1.0000 0.9712 0.4317 0.7388 1.0000\n O O13 1.0000 0.4266 0.7393 0.9194 1.0000\n O O14 1.0000 0.1321 0.9295 0.3953 1.0000\n O O15 1.0000 0.8002 0.7251 0.0995 1.0000\n O O16 1.0000 0.3955 0.8428 0.1441 1.0000\n O O17 1.0000 0.4317 0.9712 0.2388 1.0000\n O O18 1.0000 0.1910 0.6466 0.9589 1.0000\n O O19 1.0000 0.1572 0.6045 0.3559 1.0000\n O O20 1.0000 0.0288 0.5683 0.2612 1.0000\n O O21 1.0000 0.8679 0.0705 0.6047 1.0000\n O O22 1.0000 0.7849 0.6747 0.4275 1.0000\n O O23 1.0000 0.0705 0.8679 0.1047 1.0000\n O O24 1.0000 0.3420 0.7627 0.7898 1.0000\n O O25 1.0000 0.2607 0.5734 0.5806 1.0000\n O O26 1.0000 0.7251 0.8002 0.5995 1.0000\n O O27 1.0000 0.5683 0.0288 0.7612 1.0000\n O O28 1.0000 0.2151 0.3253 0.5725 1.0000\n O O29 1.0000 0.3253 0.2151 0.0725 1.0000\n O O30 1.0000 0.6580 0.2373 0.2102 1.0000\n O O31 1.0000 0.2373 0.6580 0.7102 1.0000\n O O32 1.0000 0.8428 0.3955 0.6441 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgCu2(TeO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2884\n_cell_length_b 8.7495\n_cell_length_c 13.3975\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.0289\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCu2(TeO4)2\n_chemical_formula_sum 'Mg4 Cu8 Te8 O32'\n_cell_volume 737.0079\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1191 0.1559 0.0469 1\n Mg Mg1 1 0.8809 0.8441 0.9531 1\n Mg Mg2 1 0.8809 0.6559 0.4531 1\n Mg Mg3 1 0.1191 0.3441 0.5469 1\n Cu Cu4 1 0.7462 0.1828 0.8906 1\n Cu Cu5 1 0.3939 0.0743 0.6222 1\n Cu Cu6 1 0.6061 0.9257 0.3778 1\n Cu Cu7 1 0.2537 0.8172 0.1094 1\n Cu Cu8 1 0.7462 0.3172 0.3906 1\n Cu Cu9 1 0.3939 0.4257 0.1222 1\n Cu Cu10 1 0.2537 0.6828 0.6094 1\n Cu Cu11 1 0.6061 0.5743 0.8778 1\n Te Te12 1 0.0468 0.4454 0.8414 1\n Te Te13 1 0.0468 0.0546 0.3414 1\n Te Te14 1 0.6471 0.0976 0.1367 1\n Te Te15 1 0.9532 0.9454 0.6586 1\n Te Te16 1 0.3529 0.9024 0.8633 1\n Te Te17 1 0.3529 0.5976 0.3633 1\n Te Te18 1 0.6471 0.4024 0.6367 1\n Te Te19 1 0.9532 0.5546 0.1586 1\n O O20 1 0.0428 0.2492 0.4071 1\n O O21 1 0.6894 0.0141 0.6071 1\n O O22 1 0.1943 0.5579 0.4858 1\n O O23 1 0.8057 0.0579 0.0142 1\n O O24 1 0.0428 0.2508 0.9071 1\n O O25 1 0.9572 0.7508 0.5929 1\n O O26 1 0.0923 0.1279 0.6158 1\n O O27 1 0.5187 0.9062 0.1564 1\n O O28 1 0.5187 0.5938 0.6564 1\n O O29 1 0.2773 0.8848 0.6648 1\n O O30 1 0.7227 0.3848 0.8352 1\n O O31 1 0.4813 0.0938 0.8436 1\n O O32 1 0.9077 0.8721 0.3842 1\n O O33 1 0.9280 0.5552 0.2970 1\n O O34 1 0.4256 0.2859 0.5730 1\n O O35 1 0.4256 0.2141 0.0730 1\n O O36 1 0.0720 0.0552 0.2030 1\n O O37 1 0.4813 0.4062 0.3436 1\n O O38 1 0.0720 0.4448 0.7030 1\n O O39 1 0.8057 0.4421 0.5142 1\n O O40 1 0.6894 0.4859 0.1071 1\n O O41 1 0.7227 0.1152 0.3352 1\n O O42 1 0.9572 0.7492 0.0929 1\n O O43 1 0.0923 0.3721 0.1158 1\n O O44 1 0.1943 0.9421 0.9858 1\n O O45 1 0.5744 0.7859 0.9270 1\n O O46 1 0.3106 0.9859 0.3929 1\n O O47 1 0.3106 0.5141 0.8929 1\n O O48 1 0.9077 0.6279 0.8842 1\n O O49 1 0.5744 0.7141 0.4270 1\n O O50 1 0.2773 0.6152 0.1648 1\n O O51 1 0.9280 0.9448 0.7970 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Cu8Te7O32\n_chemical_formula_sum \"Mg4 Cu8 Te7 O32\"\n_cell_length_a 6.2884\n_cell_length_b 8.7495\n_cell_length_c 13.3975\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.0289\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1191 0.1559 0.0469 1.0000\n Mg Mg2 1.0000 0.8809 0.8441 0.9531 1.0000\n Mg Mg3 1.0000 0.8809 0.6559 0.4531 1.0000\n Mg Mg4 1.0000 0.1191 0.3441 0.5469 1.0000\n Cu Cu1 1.0000 0.7462 0.1828 0.8906 1.0000\n Cu Cu2 1.0000 0.3939 0.0743 0.6222 1.0000\n Cu Cu3 1.0000 0.6061 0.9257 0.3778 1.0000\n Cu Cu4 1.0000 0.2537 0.8172 0.1094 1.0000\n Cu Cu5 1.0000 0.7462 0.3172 0.3906 1.0000\n Cu Cu6 1.0000 0.3939 0.4257 0.1222 1.0000\n Cu Cu7 1.0000 0.2537 0.6828 0.6094 1.0000\n Cu Cu8 1.0000 0.6061 0.5743 0.8778 1.0000\n Te Te1 1.0000 0.0468 0.4454 0.8414 1.0000\n Te Te2 1.0000 0.0468 0.0546 0.3414 1.0000\n Te Te3 1.0000 0.6471 0.0976 0.1367 1.0000\n Te Te4 1.0000 0.9532 0.9454 0.6586 1.0000\n Te Te5 1.0000 0.3529 0.9024 0.8633 1.0000\n Te Te6 1.0000 0.3529 0.5976 0.3633 1.0000\n Te Te7 1.0000 0.6471 0.4024 0.6367 1.0000\n O O1 1.0000 0.0428 0.2492 0.4071 1.0000\n O O2 1.0000 0.6894 0.0141 0.6071 1.0000\n O O3 1.0000 0.1943 0.5579 0.4858 1.0000\n O O4 1.0000 0.8057 0.0579 0.0142 1.0000\n O O5 1.0000 0.0428 0.2508 0.9071 1.0000\n O O6 1.0000 0.9572 0.7508 0.5929 1.0000\n O O7 1.0000 0.0923 0.1279 0.6158 1.0000\n O O8 1.0000 0.5187 0.9062 0.1564 1.0000\n O O9 1.0000 0.5187 0.5938 0.6564 1.0000\n O O10 1.0000 0.2773 0.8848 0.6648 1.0000\n O O11 1.0000 0.7227 0.3848 0.8352 1.0000\n O O12 1.0000 0.4813 0.0938 0.8436 1.0000\n O O13 1.0000 0.9077 0.8721 0.3842 1.0000\n O O14 1.0000 0.9280 0.5552 0.2970 1.0000\n O O15 1.0000 0.4256 0.2859 0.5730 1.0000\n O O16 1.0000 0.4256 0.2141 0.0730 1.0000\n O O17 1.0000 0.0720 0.0552 0.2030 1.0000\n O O18 1.0000 0.4813 0.4062 0.3436 1.0000\n O O19 1.0000 0.0720 0.4448 0.7030 1.0000\n O O20 1.0000 0.8057 0.4421 0.5142 1.0000\n O O21 1.0000 0.6894 0.4859 0.1071 1.0000\n O O22 1.0000 0.7227 0.1152 0.3352 1.0000\n O O23 1.0000 0.9572 0.7492 0.0929 1.0000\n O O24 1.0000 0.0923 0.3721 0.1158 1.0000\n O O25 1.0000 0.1943 0.9421 0.9858 1.0000\n O O26 1.0000 0.5744 0.7859 0.9270 1.0000\n O O27 1.0000 0.3106 0.9859 0.3929 1.0000\n O O28 1.0000 0.3106 0.5141 0.8929 1.0000\n O O29 1.0000 0.9077 0.6279 0.8842 1.0000\n O O30 1.0000 0.5744 0.7141 0.4270 1.0000\n O O31 1.0000 0.2773 0.6152 0.1648 1.0000\n O O32 1.0000 0.9280 0.9448 0.7970 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 32 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_P4W3O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1404\n_cell_length_b 7.6386\n_cell_length_c 9.7532\n_cell_angle_alpha 71.1067\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P4W3O14\n_chemical_formula_sum 'P8 W6 O28'\n_cell_volume 573.7894\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.6989 0.8744 0.3034 1\n P P1 1 0.0644 0.5870 0.7947 1\n P P2 1 0.4356 0.5870 0.2947 1\n P P3 1 0.5644 0.4130 0.7053 1\n P P4 1 0.9356 0.4130 0.2053 1\n P P5 1 0.3011 0.1256 0.6966 1\n P P6 1 0.8011 0.8744 0.8034 1\n P P7 1 0.1989 0.1256 0.1966 1\n W W8 1 0.6305 0.1955 0.4711 1\n W W9 1 0.8695 0.1955 0.9711 1\n W W10 1 0.1305 0.8045 0.0289 1\n W W11 1 0.5000 0.0000 0.0000 1\n W W12 1 0.3695 0.8045 0.5289 1\n W W13 1 0.0000 0.0000 0.5000 1\n O O14 1 0.6478 0.3164 0.8507 1\n O O15 1 0.7101 0.0014 0.1418 1\n O O16 1 0.0731 0.0418 0.1116 1\n O O17 1 0.3627 0.1544 0.1216 1\n O O18 1 0.7899 0.0014 0.6418 1\n O O19 1 0.4269 0.0418 0.6116 1\n O O20 1 0.2899 0.9986 0.8582 1\n O O21 1 0.9269 0.9582 0.8884 1\n O O22 1 0.6373 0.8456 0.8784 1\n O O23 1 0.2101 0.9986 0.3582 1\n O O24 1 0.5731 0.9582 0.3884 1\n O O25 1 0.8831 0.6896 0.7938 1\n O O26 1 0.1611 0.6105 0.9213 1\n O O27 1 0.8627 0.8456 0.3784 1\n O O28 1 0.1478 0.6836 0.6493 1\n O O29 1 0.5185 0.6123 0.6860 1\n O O30 1 0.6169 0.6896 0.2938 1\n O O31 1 0.8389 0.3895 0.0787 1\n O O32 1 0.3522 0.6836 0.1493 1\n O O33 1 0.0185 0.3877 0.8140 1\n O O34 1 0.9815 0.6123 0.1860 1\n O O35 1 0.1169 0.3104 0.2062 1\n O O36 1 0.6611 0.3895 0.5787 1\n O O37 1 0.3831 0.3104 0.7062 1\n O O38 1 0.4815 0.3877 0.3140 1\n O O39 1 0.8522 0.3164 0.3507 1\n O O40 1 0.1373 0.1544 0.6216 1\n O O41 1 0.3389 0.6105 0.4213 1\n", + "output": "data_image0\n_chemical_formula_structural P8W6O27\n_chemical_formula_sum \"P8 W6 O27\"\n_cell_length_a 8.1404\n_cell_length_b 7.6386\n_cell_length_c 9.7532\n_cell_angle_alpha 71.1067\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.6989 0.8744 0.3034 1.0000\n P P2 1.0000 0.0644 0.5870 0.7947 1.0000\n P P3 1.0000 0.4356 0.5870 0.2947 1.0000\n P P4 1.0000 0.5644 0.4130 0.7053 1.0000\n P P5 1.0000 0.9356 0.4130 0.2053 1.0000\n P P6 1.0000 0.3011 0.1256 0.6966 1.0000\n P P7 1.0000 0.8011 0.8744 0.8034 1.0000\n P P8 1.0000 0.1989 0.1256 0.1966 1.0000\n W W1 1.0000 0.6305 0.1955 0.4711 1.0000\n W W2 1.0000 0.8695 0.1955 0.9711 1.0000\n W W3 1.0000 0.1305 0.8045 0.0289 1.0000\n W W4 1.0000 0.5000 0.0000 0.0000 1.0000\n W W5 1.0000 0.3695 0.8045 0.5289 1.0000\n W W6 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.6478 0.3164 0.8507 1.0000\n O O2 1.0000 0.7101 0.0014 0.1418 1.0000\n O O3 1.0000 0.0731 0.0418 0.1116 1.0000\n O O4 1.0000 0.3627 0.1544 0.1216 1.0000\n O O5 1.0000 0.7899 0.0014 0.6418 1.0000\n O O6 1.0000 0.4269 0.0418 0.6116 1.0000\n O O7 1.0000 0.2899 0.9986 0.8582 1.0000\n O O8 1.0000 0.9269 0.9582 0.8884 1.0000\n O O9 1.0000 0.6373 0.8456 0.8784 1.0000\n O O10 1.0000 0.2101 0.9986 0.3582 1.0000\n O O11 1.0000 0.5731 0.9582 0.3884 1.0000\n O O12 1.0000 0.8831 0.6896 0.7938 1.0000\n O O13 1.0000 0.1611 0.6105 0.9213 1.0000\n O O14 1.0000 0.8627 0.8456 0.3784 1.0000\n O O15 1.0000 0.1478 0.6836 0.6493 1.0000\n O O16 1.0000 0.5185 0.6123 0.6860 1.0000\n O O17 1.0000 0.6169 0.6896 0.2938 1.0000\n O O18 1.0000 0.8389 0.3895 0.0787 1.0000\n O O19 1.0000 0.0185 0.3877 0.8140 1.0000\n O O20 1.0000 0.9815 0.6123 0.1860 1.0000\n O O21 1.0000 0.1169 0.3104 0.2062 1.0000\n O O22 1.0000 0.6611 0.3895 0.5787 1.0000\n O O23 1.0000 0.3831 0.3104 0.7062 1.0000\n O O24 1.0000 0.4815 0.3877 0.3140 1.0000\n O O25 1.0000 0.8522 0.3164 0.3507 1.0000\n O O26 1.0000 0.1373 0.1544 0.6216 1.0000\n O O27 1.0000 0.3389 0.6105 0.4213 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaMn2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3355\n_cell_length_b 6.3355\n_cell_length_c 6.3355\n_cell_angle_alpha 121.5230\n_cell_angle_beta 119.8585\n_cell_angle_gamma 88.8139\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2O4\n_chemical_formula_sum 'Ca2 Mn4 O8'\n_cell_volume 177.8527\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.5000 0.5000 1\n Ca Ca1 1 0.5000 0.5000 0.0000 1\n Mn Mn2 1 0.1429 0.8929 0.2500 1\n Mn Mn3 1 0.8571 0.1071 0.7500 1\n Mn Mn4 1 0.5000 0.0000 0.0000 1\n Mn Mn5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.7135 0.2120 0.9985 1\n O O7 1 0.7070 0.2437 0.4633 1\n O O8 1 0.7135 0.7151 0.5015 1\n O O9 1 0.2804 0.2437 0.0367 1\n O O10 1 0.7196 0.7563 0.9633 1\n O O11 1 0.2930 0.7563 0.5367 1\n O O12 1 0.2865 0.2849 0.4985 1\n O O13 1 0.2865 0.7880 0.0015 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Mn4O7\n_chemical_formula_sum \"Ca2 Mn4 O7\"\n_cell_length_a 6.3355\n_cell_length_b 6.3355\n_cell_length_c 6.3355\n_cell_angle_alpha 121.5230\n_cell_angle_beta 119.8585\n_cell_angle_gamma 88.8139\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ca Ca2 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn1 1.0000 0.1429 0.8929 0.2500 1.0000\n Mn Mn2 1.0000 0.8571 0.1071 0.7500 1.0000\n Mn Mn3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7135 0.2120 0.9985 1.0000\n O O2 1.0000 0.7070 0.2437 0.4633 1.0000\n O O3 1.0000 0.7135 0.7151 0.5015 1.0000\n O O4 1.0000 0.2804 0.2437 0.0367 1.0000\n O O5 1.0000 0.2930 0.7563 0.5367 1.0000\n O O6 1.0000 0.2865 0.2849 0.4985 1.0000\n O O7 1.0000 0.2865 0.7880 0.0015 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca(WO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6862\n_cell_length_b 6.5687\n_cell_length_c 11.1658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(WO2)2\n_chemical_formula_sum 'Ca4 W8 O16'\n_cell_volume 417.0501\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3535 0.0000 0.5000 1\n Ca Ca1 1 0.6465 0.5000 0.0000 1\n Ca Ca2 1 0.0336 0.0000 0.0000 1\n Ca Ca3 1 0.9664 0.5000 0.5000 1\n W W4 1 0.0122 0.5000 0.2337 1\n W W5 1 0.0122 0.5000 0.7663 1\n W W6 1 0.9878 0.0000 0.2663 1\n W W7 1 0.9878 0.0000 0.7337 1\n W W8 1 0.5000 0.2500 0.2500 1\n W W9 1 0.5000 0.7500 0.7500 1\n W W10 1 0.5000 0.7500 0.2500 1\n W W11 1 0.5000 0.2500 0.7500 1\n O O12 1 0.3561 0.5000 0.1465 1\n O O13 1 0.3561 0.5000 0.8535 1\n O O14 1 0.6439 0.0000 0.3535 1\n O O15 1 0.6439 0.0000 0.6465 1\n O O16 1 0.6920 0.5000 0.3388 1\n O O17 1 0.6920 0.5000 0.6612 1\n O O18 1 0.3080 0.0000 0.1612 1\n O O19 1 0.3080 0.0000 0.8388 1\n O O20 1 0.1647 0.2568 0.3535 1\n O O21 1 0.1647 0.7432 0.6465 1\n O O22 1 0.8353 0.7568 0.1465 1\n O O23 1 0.8353 0.2432 0.8535 1\n O O24 1 0.8353 0.2432 0.1465 1\n O O25 1 0.8353 0.7568 0.8535 1\n O O26 1 0.1647 0.7432 0.3535 1\n O O27 1 0.1647 0.2568 0.6465 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4W8O15\n_chemical_formula_sum \"Ca4 W8 O15\"\n_cell_length_a 5.6862\n_cell_length_b 6.5687\n_cell_length_c 11.1658\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3535 0.0000 0.5000 1.0000\n Ca Ca2 1.0000 0.6465 0.5000 0.0000 1.0000\n Ca Ca3 1.0000 0.0336 0.0000 0.0000 1.0000\n Ca Ca4 1.0000 0.9664 0.5000 0.5000 1.0000\n W W1 1.0000 0.0122 0.5000 0.2337 1.0000\n W W2 1.0000 0.0122 0.5000 0.7663 1.0000\n W W3 1.0000 0.9878 0.0000 0.2663 1.0000\n W W4 1.0000 0.9878 0.0000 0.7337 1.0000\n W W5 1.0000 0.5000 0.2500 0.2500 1.0000\n W W6 1.0000 0.5000 0.7500 0.7500 1.0000\n W W7 1.0000 0.5000 0.7500 0.2500 1.0000\n W W8 1.0000 0.5000 0.2500 0.7500 1.0000\n O O1 1.0000 0.3561 0.5000 0.8535 1.0000\n O O2 1.0000 0.6439 0.0000 0.3535 1.0000\n O O3 1.0000 0.6439 0.0000 0.6465 1.0000\n O O4 1.0000 0.6920 0.5000 0.3388 1.0000\n O O5 1.0000 0.6920 0.5000 0.6612 1.0000\n O O6 1.0000 0.3080 0.0000 0.1612 1.0000\n O O7 1.0000 0.3080 0.0000 0.8388 1.0000\n O O8 1.0000 0.1647 0.2568 0.3535 1.0000\n O O9 1.0000 0.1647 0.7432 0.6465 1.0000\n O O10 1.0000 0.8353 0.7568 0.1465 1.0000\n O O11 1.0000 0.8353 0.2432 0.8535 1.0000\n O O12 1.0000 0.8353 0.2432 0.1465 1.0000\n O O13 1.0000 0.8353 0.7568 0.8535 1.0000\n O O14 1.0000 0.1647 0.7432 0.3535 1.0000\n O O15 1.0000 0.1647 0.2568 0.6465 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YCo(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8988\n_cell_length_b 5.1903\n_cell_length_c 9.9550\n_cell_angle_alpha 86.5506\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCo(WO4)2\n_chemical_formula_sum 'Y2 Co2 W4 O16'\n_cell_volume 304.2311\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3288 0.0000 0.0000 1\n Y Y1 1 0.6522 0.5000 0.5000 1\n Co Co2 1 0.6741 0.5000 0.0000 1\n Co Co3 1 0.2697 0.0000 0.5000 1\n W W4 1 0.8391 0.0015 0.2423 1\n W W5 1 0.8391 0.9985 0.7577 1\n W W6 1 0.1697 0.5042 0.2520 1\n W W7 1 0.1697 0.4958 0.7480 1\n O O8 1 0.6508 0.8433 0.8894 1\n O O9 1 0.6508 0.1567 0.1106 1\n O O10 1 0.3590 0.6734 0.6090 1\n O O11 1 0.3590 0.3266 0.3910 1\n O O12 1 0.0873 0.8040 0.3612 1\n O O13 1 0.0873 0.1960 0.6388 1\n O O14 1 0.9094 0.7000 0.1385 1\n O O15 1 0.9094 0.3000 0.8615 1\n O O16 1 0.3904 0.3771 0.8726 1\n O O17 1 0.3904 0.6229 0.1274 1\n O O18 1 0.6252 0.1410 0.6410 1\n O O19 1 0.6252 0.8590 0.3590 1\n O O20 1 0.1198 0.8266 0.8469 1\n O O21 1 0.8876 0.6921 0.6540 1\n O O22 1 0.1198 0.1734 0.1531 1\n O O23 1 0.8876 0.3079 0.3460 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Co2W4O15\n_chemical_formula_sum \"Y2 Co2 W4 O15\"\n_cell_length_a 5.8988\n_cell_length_b 5.1903\n_cell_length_c 9.9550\n_cell_angle_alpha 86.5506\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3288 0.0000 0.0000 1.0000\n Y Y2 1.0000 0.6522 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.6741 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.2697 0.0000 0.5000 1.0000\n W W1 1.0000 0.8391 0.0015 0.2423 1.0000\n W W2 1.0000 0.8391 0.9985 0.7577 1.0000\n W W3 1.0000 0.1697 0.5042 0.2520 1.0000\n W W4 1.0000 0.1697 0.4958 0.7480 1.0000\n O O1 1.0000 0.6508 0.8433 0.8894 1.0000\n O O2 1.0000 0.6508 0.1567 0.1106 1.0000\n O O3 1.0000 0.3590 0.6734 0.6090 1.0000\n O O4 1.0000 0.3590 0.3266 0.3910 1.0000\n O O5 1.0000 0.0873 0.8040 0.3612 1.0000\n O O6 1.0000 0.0873 0.1960 0.6388 1.0000\n O O7 1.0000 0.9094 0.7000 0.1385 1.0000\n O O8 1.0000 0.9094 0.3000 0.8615 1.0000\n O O9 1.0000 0.3904 0.3771 0.8726 1.0000\n O O10 1.0000 0.3904 0.6229 0.1274 1.0000\n O O11 1.0000 0.6252 0.1410 0.6410 1.0000\n O O12 1.0000 0.6252 0.8590 0.3590 1.0000\n O O13 1.0000 0.1198 0.8266 0.8469 1.0000\n O O14 1.0000 0.8876 0.6921 0.6540 1.0000\n O O15 1.0000 0.1198 0.1734 0.1531 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 51 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BiTeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1764\n_cell_length_b 11.6521\n_cell_length_c 16.4144\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeO5\n_chemical_formula_sum 'Bi8 Te8 O40'\n_cell_volume 1181.3163\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.9287 0.8257 0.2115 1\n Bi Bi1 1 0.0713 0.1743 0.7885 1\n Bi Bi2 1 0.5713 0.3257 0.7885 1\n Bi Bi3 1 0.0713 0.6743 0.7115 1\n Bi Bi4 1 0.4287 0.1743 0.2885 1\n Bi Bi5 1 0.4287 0.6743 0.2115 1\n Bi Bi6 1 0.5713 0.8257 0.7115 1\n Bi Bi7 1 0.9287 0.3257 0.2885 1\n Te Te8 1 0.9738 0.3911 0.6070 1\n Te Te9 1 0.5262 0.8911 0.3930 1\n Te Te10 1 0.0262 0.6089 0.3930 1\n Te Te11 1 0.4738 0.1089 0.6070 1\n Te Te12 1 0.0262 0.1089 0.1070 1\n Te Te13 1 0.9738 0.8911 0.8930 1\n Te Te14 1 0.5262 0.3911 0.1070 1\n Te Te15 1 0.4738 0.6089 0.8930 1\n O O16 1 0.8834 0.3007 0.7022 1\n O O17 1 0.2712 0.0374 0.0742 1\n O O18 1 0.2288 0.5374 0.9258 1\n O O19 1 0.2252 0.7900 0.1520 1\n O O20 1 0.2748 0.2900 0.8480 1\n O O21 1 0.8834 0.8007 0.7978 1\n O O22 1 0.2748 0.7900 0.6520 1\n O O23 1 0.6166 0.8007 0.2978 1\n O O24 1 0.2712 0.5374 0.4258 1\n O O25 1 0.1166 0.6993 0.2978 1\n O O26 1 0.6166 0.3007 0.2022 1\n O O27 1 0.6603 0.1937 0.5471 1\n O O28 1 0.7712 0.9626 0.4258 1\n O O29 1 0.7748 0.7100 0.6520 1\n O O30 1 0.1513 0.9995 0.8350 1\n O O31 1 0.7712 0.4626 0.0742 1\n O O32 1 0.1166 0.1993 0.2022 1\n O O33 1 0.7252 0.2100 0.3480 1\n O O34 1 0.1603 0.8063 0.9529 1\n O O35 1 0.2288 0.0374 0.5742 1\n O O36 1 0.3397 0.8063 0.4529 1\n O O37 1 0.8487 0.0005 0.1650 1\n O O38 1 0.7748 0.2100 0.8480 1\n O O39 1 0.6513 0.0005 0.6650 1\n O O40 1 0.3397 0.3063 0.0471 1\n O O41 1 0.1603 0.3063 0.5471 1\n O O42 1 0.7288 0.4626 0.5742 1\n O O43 1 0.7288 0.9626 0.9258 1\n O O44 1 0.6513 0.5005 0.8350 1\n O O45 1 0.8397 0.6937 0.4529 1\n O O46 1 0.8397 0.1937 0.0471 1\n O O47 1 0.6603 0.6937 0.9529 1\n O O48 1 0.8487 0.5005 0.3350 1\n O O49 1 0.7252 0.7100 0.1520 1\n O O50 1 0.2252 0.2900 0.3480 1\n O O51 1 0.1513 0.4995 0.6650 1\n O O52 1 0.3487 0.4995 0.1650 1\n O O53 1 0.3834 0.1993 0.7022 1\n O O54 1 0.3487 0.9995 0.3350 1\n O O55 1 0.3834 0.6993 0.7978 1\n", + "output": "data_image0\n_chemical_formula_structural Bi8Te8O39\n_chemical_formula_sum \"Bi8 Te8 O39\"\n_cell_length_a 6.1764\n_cell_length_b 11.6521\n_cell_length_c 16.4144\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.9287 0.8257 0.2115 1.0000\n Bi Bi2 1.0000 0.0713 0.1743 0.7885 1.0000\n Bi Bi3 1.0000 0.5713 0.3257 0.7885 1.0000\n Bi Bi4 1.0000 0.0713 0.6743 0.7115 1.0000\n Bi Bi5 1.0000 0.4287 0.1743 0.2885 1.0000\n Bi Bi6 1.0000 0.4287 0.6743 0.2115 1.0000\n Bi Bi7 1.0000 0.5713 0.8257 0.7115 1.0000\n Bi Bi8 1.0000 0.9287 0.3257 0.2885 1.0000\n Te Te1 1.0000 0.9738 0.3911 0.6070 1.0000\n Te Te2 1.0000 0.5262 0.8911 0.3930 1.0000\n Te Te3 1.0000 0.0262 0.6089 0.3930 1.0000\n Te Te4 1.0000 0.4738 0.1089 0.6070 1.0000\n Te Te5 1.0000 0.0262 0.1089 0.1070 1.0000\n Te Te6 1.0000 0.9738 0.8911 0.8930 1.0000\n Te Te7 1.0000 0.5262 0.3911 0.1070 1.0000\n Te Te8 1.0000 0.4738 0.6089 0.8930 1.0000\n O O1 1.0000 0.8834 0.3007 0.7022 1.0000\n O O2 1.0000 0.2712 0.0374 0.0742 1.0000\n O O3 1.0000 0.2288 0.5374 0.9258 1.0000\n O O4 1.0000 0.2252 0.7900 0.1520 1.0000\n O O5 1.0000 0.2748 0.2900 0.8480 1.0000\n O O6 1.0000 0.8834 0.8007 0.7978 1.0000\n O O7 1.0000 0.2748 0.7900 0.6520 1.0000\n O O8 1.0000 0.6166 0.8007 0.2978 1.0000\n O O9 1.0000 0.2712 0.5374 0.4258 1.0000\n O O10 1.0000 0.1166 0.6993 0.2978 1.0000\n O O11 1.0000 0.6166 0.3007 0.2022 1.0000\n O O12 1.0000 0.6603 0.1937 0.5471 1.0000\n O O13 1.0000 0.7712 0.9626 0.4258 1.0000\n O O14 1.0000 0.7748 0.7100 0.6520 1.0000\n O O15 1.0000 0.1513 0.9995 0.8350 1.0000\n O O16 1.0000 0.7712 0.4626 0.0742 1.0000\n O O17 1.0000 0.1166 0.1993 0.2022 1.0000\n O O18 1.0000 0.7252 0.2100 0.3480 1.0000\n O O19 1.0000 0.1603 0.8063 0.9529 1.0000\n O O20 1.0000 0.2288 0.0374 0.5742 1.0000\n O O21 1.0000 0.3397 0.8063 0.4529 1.0000\n O O22 1.0000 0.8487 0.0005 0.1650 1.0000\n O O23 1.0000 0.7748 0.2100 0.8480 1.0000\n O O24 1.0000 0.6513 0.0005 0.6650 1.0000\n O O25 1.0000 0.3397 0.3063 0.0471 1.0000\n O O26 1.0000 0.1603 0.3063 0.5471 1.0000\n O O27 1.0000 0.7288 0.4626 0.5742 1.0000\n O O28 1.0000 0.7288 0.9626 0.9258 1.0000\n O O29 1.0000 0.6513 0.5005 0.8350 1.0000\n O O30 1.0000 0.8397 0.6937 0.4529 1.0000\n O O31 1.0000 0.8397 0.1937 0.0471 1.0000\n O O32 1.0000 0.6603 0.6937 0.9529 1.0000\n O O33 1.0000 0.8487 0.5005 0.3350 1.0000\n O O34 1.0000 0.7252 0.7100 0.1520 1.0000\n O O35 1.0000 0.2252 0.2900 0.3480 1.0000\n O O36 1.0000 0.3487 0.4995 0.1650 1.0000\n O O37 1.0000 0.3834 0.1993 0.7022 1.0000\n O O38 1.0000 0.3487 0.9995 0.3350 1.0000\n O O39 1.0000 0.3834 0.6993 0.7978 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 38 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaBi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6472\n_cell_length_b 10.8412\n_cell_length_c 16.4893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBi2O5\n_chemical_formula_sum 'Ca8 Bi16 O40'\n_cell_volume 1009.5101\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5362 0.3654 0.4263 1\n Ca Ca1 1 0.0362 0.1346 0.4263 1\n Ca Ca2 1 0.0362 0.6346 0.0737 1\n Ca Ca3 1 0.9638 0.3654 0.9263 1\n Ca Ca4 1 0.4638 0.1346 0.9263 1\n Ca Ca5 1 0.9638 0.8654 0.5737 1\n Ca Ca6 1 0.4638 0.6346 0.5737 1\n Ca Ca7 1 0.5362 0.8654 0.0737 1\n Bi Bi8 1 0.0360 0.3812 0.5742 1\n Bi Bi9 1 0.4640 0.8812 0.4258 1\n Bi Bi10 1 0.9640 0.6188 0.4258 1\n Bi Bi11 1 0.5360 0.1188 0.5742 1\n Bi Bi12 1 0.9640 0.1188 0.0742 1\n Bi Bi13 1 0.0360 0.8812 0.9258 1\n Bi Bi14 1 0.4640 0.3812 0.0742 1\n Bi Bi15 1 0.5360 0.6188 0.9258 1\n Bi Bi16 1 0.9703 0.8512 0.2414 1\n Bi Bi17 1 0.0297 0.1488 0.7586 1\n Bi Bi18 1 0.5297 0.3512 0.7586 1\n Bi Bi19 1 0.0297 0.6488 0.7414 1\n Bi Bi20 1 0.4703 0.1488 0.2586 1\n Bi Bi21 1 0.4703 0.6488 0.2414 1\n Bi Bi22 1 0.5297 0.8512 0.7414 1\n Bi Bi23 1 0.9703 0.3512 0.2586 1\n O O24 1 0.8836 0.3095 0.6834 1\n O O25 1 0.2250 0.9951 0.0281 1\n O O26 1 0.2750 0.4951 0.9719 1\n O O27 1 0.2628 0.7733 0.1645 1\n O O28 1 0.2372 0.2733 0.8355 1\n O O29 1 0.8836 0.8095 0.8166 1\n O O30 1 0.2372 0.7733 0.6645 1\n O O31 1 0.6164 0.8095 0.3166 1\n O O32 1 0.2250 0.4951 0.4719 1\n O O33 1 0.1164 0.6905 0.3166 1\n O O34 1 0.6164 0.3095 0.1834 1\n O O35 1 0.7869 0.2451 0.5182 1\n O O36 1 0.7250 0.0049 0.4719 1\n O O37 1 0.7372 0.7267 0.6645 1\n O O38 1 0.2393 0.9949 0.8510 1\n O O39 1 0.7250 0.5049 0.0281 1\n O O40 1 0.1164 0.1905 0.1834 1\n O O41 1 0.7628 0.2267 0.3355 1\n O O42 1 0.2869 0.7549 0.9818 1\n O O43 1 0.2750 0.9951 0.5281 1\n O O44 1 0.2131 0.7549 0.4818 1\n O O45 1 0.7607 0.0051 0.1490 1\n O O46 1 0.7372 0.2267 0.8355 1\n O O47 1 0.7393 0.0051 0.6490 1\n O O48 1 0.2131 0.2549 0.0182 1\n O O49 1 0.2869 0.2549 0.5182 1\n O O50 1 0.7750 0.5049 0.5281 1\n O O51 1 0.7750 0.0049 0.9719 1\n O O52 1 0.7393 0.5051 0.8510 1\n O O53 1 0.7131 0.7451 0.4818 1\n O O54 1 0.7131 0.2451 0.0182 1\n O O55 1 0.7869 0.7451 0.9818 1\n O O56 1 0.7607 0.5051 0.3510 1\n O O57 1 0.7628 0.7267 0.1645 1\n O O58 1 0.2628 0.2733 0.3355 1\n O O59 1 0.2393 0.4949 0.6490 1\n O O60 1 0.2607 0.4949 0.1490 1\n O O61 1 0.3836 0.1905 0.6834 1\n O O62 1 0.2607 0.9949 0.3510 1\n O O63 1 0.3836 0.6905 0.8166 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8Bi16O39\n_chemical_formula_sum \"Ca8 Bi16 O39\"\n_cell_length_a 5.6472\n_cell_length_b 10.8412\n_cell_length_c 16.4893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5362 0.3654 0.4263 1.0000\n Ca Ca2 1.0000 0.0362 0.1346 0.4263 1.0000\n Ca Ca3 1.0000 0.0362 0.6346 0.0737 1.0000\n Ca Ca4 1.0000 0.9638 0.3654 0.9263 1.0000\n Ca Ca5 1.0000 0.4638 0.1346 0.9263 1.0000\n Ca Ca6 1.0000 0.9638 0.8654 0.5737 1.0000\n Ca Ca7 1.0000 0.4638 0.6346 0.5737 1.0000\n Ca Ca8 1.0000 0.5362 0.8654 0.0737 1.0000\n Bi Bi1 1.0000 0.0360 0.3812 0.5742 1.0000\n Bi Bi2 1.0000 0.4640 0.8812 0.4258 1.0000\n Bi Bi3 1.0000 0.9640 0.6188 0.4258 1.0000\n Bi Bi4 1.0000 0.5360 0.1188 0.5742 1.0000\n Bi Bi5 1.0000 0.9640 0.1188 0.0742 1.0000\n Bi Bi6 1.0000 0.0360 0.8812 0.9258 1.0000\n Bi Bi7 1.0000 0.4640 0.3812 0.0742 1.0000\n Bi Bi8 1.0000 0.5360 0.6188 0.9258 1.0000\n Bi Bi9 1.0000 0.9703 0.8512 0.2414 1.0000\n Bi Bi10 1.0000 0.0297 0.1488 0.7586 1.0000\n Bi Bi11 1.0000 0.5297 0.3512 0.7586 1.0000\n Bi Bi12 1.0000 0.0297 0.6488 0.7414 1.0000\n Bi Bi13 1.0000 0.4703 0.1488 0.2586 1.0000\n Bi Bi14 1.0000 0.4703 0.6488 0.2414 1.0000\n Bi Bi15 1.0000 0.5297 0.8512 0.7414 1.0000\n Bi Bi16 1.0000 0.9703 0.3512 0.2586 1.0000\n O O1 1.0000 0.8836 0.3095 0.6834 1.0000\n O O2 1.0000 0.2250 0.9951 0.0281 1.0000\n O O3 1.0000 0.2750 0.4951 0.9719 1.0000\n O O4 1.0000 0.2628 0.7733 0.1645 1.0000\n O O5 1.0000 0.2372 0.2733 0.8355 1.0000\n O O6 1.0000 0.8836 0.8095 0.8166 1.0000\n O O7 1.0000 0.2372 0.7733 0.6645 1.0000\n O O8 1.0000 0.6164 0.8095 0.3166 1.0000\n O O9 1.0000 0.2250 0.4951 0.4719 1.0000\n O O10 1.0000 0.1164 0.6905 0.3166 1.0000\n O O11 1.0000 0.6164 0.3095 0.1834 1.0000\n O O12 1.0000 0.7869 0.2451 0.5182 1.0000\n O O13 1.0000 0.7250 0.0049 0.4719 1.0000\n O O14 1.0000 0.7372 0.7267 0.6645 1.0000\n O O15 1.0000 0.7250 0.5049 0.0281 1.0000\n O O16 1.0000 0.1164 0.1905 0.1834 1.0000\n O O17 1.0000 0.7628 0.2267 0.3355 1.0000\n O O18 1.0000 0.2869 0.7549 0.9818 1.0000\n O O19 1.0000 0.2750 0.9951 0.5281 1.0000\n O O20 1.0000 0.2131 0.7549 0.4818 1.0000\n O O21 1.0000 0.7607 0.0051 0.1490 1.0000\n O O22 1.0000 0.7372 0.2267 0.8355 1.0000\n O O23 1.0000 0.7393 0.0051 0.6490 1.0000\n O O24 1.0000 0.2131 0.2549 0.0182 1.0000\n O O25 1.0000 0.2869 0.2549 0.5182 1.0000\n O O26 1.0000 0.7750 0.5049 0.5281 1.0000\n O O27 1.0000 0.7750 0.0049 0.9719 1.0000\n O O28 1.0000 0.7393 0.5051 0.8510 1.0000\n O O29 1.0000 0.7131 0.7451 0.4818 1.0000\n O O30 1.0000 0.7131 0.2451 0.0182 1.0000\n O O31 1.0000 0.7869 0.7451 0.9818 1.0000\n O O32 1.0000 0.7607 0.5051 0.3510 1.0000\n O O33 1.0000 0.7628 0.7267 0.1645 1.0000\n O O34 1.0000 0.2628 0.2733 0.3355 1.0000\n O O35 1.0000 0.2393 0.4949 0.6490 1.0000\n O O36 1.0000 0.2607 0.4949 0.1490 1.0000\n O O37 1.0000 0.3836 0.1905 0.6834 1.0000\n O O38 1.0000 0.2607 0.9949 0.3510 1.0000\n O O39 1.0000 0.3836 0.6905 0.8166 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_W3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8532\n_cell_length_b 5.0723\n_cell_length_c 10.8427\n_cell_angle_alpha 62.7564\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W6 O16'\n_cell_volume 286.1958\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.6553 0.5000 0.7500 1\n W W1 1 0.3447 0.5000 0.2500 1\n W W2 1 0.8306 0.7596 0.0060 1\n W W3 1 0.8306 0.2404 0.4940 1\n W W4 1 0.1694 0.2404 0.9940 1\n W W5 1 0.1694 0.7596 0.5060 1\n O O6 1 0.6556 0.9543 0.6316 1\n O O7 1 0.6556 0.0457 0.8684 1\n O O8 1 0.3444 0.0457 0.3684 1\n O O9 1 0.3444 0.9543 0.1316 1\n O O10 1 0.1097 0.4770 0.1051 1\n O O11 1 0.1097 0.5230 0.3949 1\n O O12 1 0.8903 0.5230 0.8949 1\n O O13 1 0.8903 0.4770 0.6051 1\n O O14 1 0.3975 0.5163 0.6180 1\n O O15 1 0.3975 0.4837 0.8820 1\n O O16 1 0.6025 0.4837 0.3820 1\n O O17 1 0.6025 0.5163 0.1180 1\n O O18 1 0.1063 0.9579 0.6088 1\n O O19 1 0.8937 0.0421 0.3912 1\n O O20 1 0.1063 0.0421 0.8912 1\n O O21 1 0.8937 0.9579 0.1088 1\n", + "output": "data_image0\n_chemical_formula_structural W5O16\n_chemical_formula_sum \"W5 O16\"\n_cell_length_a 5.8532\n_cell_length_b 5.0723\n_cell_length_c 10.8427\n_cell_angle_alpha 62.7564\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0000 0.6553 0.5000 0.7500 1.0000\n W W2 1.0000 0.3447 0.5000 0.2500 1.0000\n W W3 1.0000 0.8306 0.2404 0.4940 1.0000\n W W4 1.0000 0.1694 0.2404 0.9940 1.0000\n W W5 1.0000 0.1694 0.7596 0.5060 1.0000\n O O1 1.0000 0.6556 0.9543 0.6316 1.0000\n O O2 1.0000 0.6556 0.0457 0.8684 1.0000\n O O3 1.0000 0.3444 0.0457 0.3684 1.0000\n O O4 1.0000 0.3444 0.9543 0.1316 1.0000\n O O5 1.0000 0.1097 0.4770 0.1051 1.0000\n O O6 1.0000 0.1097 0.5230 0.3949 1.0000\n O O7 1.0000 0.8903 0.5230 0.8949 1.0000\n O O8 1.0000 0.8903 0.4770 0.6051 1.0000\n O O9 1.0000 0.3975 0.5163 0.6180 1.0000\n O O10 1.0000 0.3975 0.4837 0.8820 1.0000\n O O11 1.0000 0.6025 0.4837 0.3820 1.0000\n O O12 1.0000 0.6025 0.5163 0.1180 1.0000\n O O13 1.0000 0.1063 0.9579 0.6088 1.0000\n O O14 1.0000 0.8937 0.0421 0.3912 1.0000\n O O15 1.0000 0.1063 0.0421 0.8912 1.0000\n O O16 1.0000 0.8937 0.9579 0.1088 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zn3Fe4(SbO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9458\n_cell_length_b 8.3035\n_cell_length_c 10.3024\n_cell_angle_alpha 104.5528\n_cell_angle_beta 105.4461\n_cell_angle_gamma 102.2258\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Fe4(SbO4)6\n_chemical_formula_sum 'Zn3 Fe4 Sb6 O24'\n_cell_volume 529.0378\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0000 0.5000 0.5000 1\n Zn Zn1 1 0.2840 0.2875 0.7913 1\n Zn Zn2 1 0.7160 0.7125 0.2087 1\n Fe Fe3 1 0.3784 0.9558 0.6101 1\n Fe Fe4 1 0.6216 0.0442 0.3899 1\n Fe Fe5 1 0.0425 0.2095 0.0132 1\n Fe Fe6 1 0.9575 0.7905 0.9868 1\n Sb Sb7 1 0.7814 0.3469 0.7272 1\n Sb Sb8 1 0.2186 0.6531 0.2728 1\n Sb Sb9 1 0.8930 0.8933 0.6660 1\n Sb Sb10 1 0.3991 0.7255 0.8755 1\n Sb Sb11 1 0.1070 0.1067 0.3340 1\n Sb Sb12 1 0.6009 0.2745 0.1245 1\n O O13 1 0.8529 0.6554 0.5787 1\n O O14 1 0.1471 0.3446 0.4213 1\n O O15 1 0.2498 0.4982 0.7411 1\n O O16 1 0.7502 0.5018 0.2589 1\n O O17 1 0.7867 0.2947 0.5345 1\n O O18 1 0.2133 0.7053 0.4655 1\n O O19 1 0.6615 0.9686 0.5767 1\n O O20 1 0.3385 0.0314 0.4233 1\n O O21 1 0.6604 0.7576 0.0176 1\n O O22 1 0.3396 0.2424 0.9824 1\n O O23 1 0.4882 0.7801 0.2796 1\n O O24 1 0.5118 0.2199 0.7204 1\n O O25 1 0.1352 0.0321 0.6462 1\n O O26 1 0.0684 0.0531 0.1351 1\n O O27 1 0.9316 0.9469 0.8649 1\n O O28 1 0.5527 0.1273 0.2332 1\n O O29 1 0.4473 0.8727 0.7668 1\n O O30 1 0.2001 0.4244 0.1721 1\n O O31 1 0.7999 0.5756 0.8279 1\n O O32 1 0.9943 0.2669 0.8296 1\n O O33 1 0.0057 0.7331 0.1704 1\n O O34 1 0.2336 0.7881 0.9861 1\n O O35 1 0.7664 0.2119 0.0139 1\n O O36 1 0.8648 0.9679 0.3538 1\n", + "output": "data_image0\n_chemical_formula_structural Zn3Fe4Sb6O23\n_chemical_formula_sum \"Zn3 Fe4 Sb6 O23\"\n_cell_length_a 6.9458\n_cell_length_b 8.3035\n_cell_length_c 10.3024\n_cell_angle_alpha 104.5528\n_cell_angle_beta 105.4461\n_cell_angle_gamma 102.2258\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn2 1.0000 0.2840 0.2875 0.7913 1.0000\n Zn Zn3 1.0000 0.7160 0.7125 0.2087 1.0000\n Fe Fe1 1.0000 0.3784 0.9558 0.6101 1.0000\n Fe Fe2 1.0000 0.6216 0.0442 0.3899 1.0000\n Fe Fe3 1.0000 0.0425 0.2095 0.0132 1.0000\n Fe Fe4 1.0000 0.9575 0.7905 0.9868 1.0000\n Sb Sb1 1.0000 0.7814 0.3469 0.7272 1.0000\n Sb Sb2 1.0000 0.2186 0.6531 0.2728 1.0000\n Sb Sb3 1.0000 0.8930 0.8933 0.6660 1.0000\n Sb Sb4 1.0000 0.3991 0.7255 0.8755 1.0000\n Sb Sb5 1.0000 0.1070 0.1067 0.3340 1.0000\n Sb Sb6 1.0000 0.6009 0.2745 0.1245 1.0000\n O O1 1.0000 0.8529 0.6554 0.5787 1.0000\n O O2 1.0000 0.1471 0.3446 0.4213 1.0000\n O O3 1.0000 0.2498 0.4982 0.7411 1.0000\n O O4 1.0000 0.7502 0.5018 0.2589 1.0000\n O O5 1.0000 0.7867 0.2947 0.5345 1.0000\n O O6 1.0000 0.2133 0.7053 0.4655 1.0000\n O O7 1.0000 0.6615 0.9686 0.5767 1.0000\n O O8 1.0000 0.3385 0.0315 0.4233 1.0000\n O O9 1.0000 0.6604 0.7576 0.0176 1.0000\n O O10 1.0000 0.3396 0.2424 0.9824 1.0000\n O O11 1.0000 0.4882 0.7801 0.2796 1.0000\n O O12 1.0000 0.5118 0.2199 0.7204 1.0000\n O O13 1.0000 0.1352 0.0321 0.6462 1.0000\n O O14 1.0000 0.0684 0.0531 0.1351 1.0000\n O O15 1.0000 0.9316 0.9469 0.8649 1.0000\n O O16 1.0000 0.5527 0.1273 0.2332 1.0000\n O O17 1.0000 0.4473 0.8727 0.7668 1.0000\n O O18 1.0000 0.7999 0.5756 0.8279 1.0000\n O O19 1.0000 0.9943 0.2669 0.8296 1.0000\n O O20 1.0000 0.0057 0.7331 0.1704 1.0000\n O O21 1.0000 0.2336 0.7881 0.9861 1.0000\n O O22 1.0000 0.7664 0.2119 0.0139 1.0000\n O O23 1.0000 0.8648 0.9679 0.3538 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 33 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaMn2CoO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7947\n_cell_length_b 11.0986\n_cell_length_c 14.5040\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 101.1814\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2CoO7\n_chemical_formula_sum 'Ca8 Mn16 Co8 O56'\n_cell_volume 1073.0042\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0832 0.7373 0.5079 1\n Ca Ca1 1 0.3227 0.9771 0.8739 1\n Ca Ca2 1 0.6773 0.5229 0.3739 1\n Ca Ca3 1 0.6773 0.0229 0.1261 1\n Ca Ca4 1 0.3227 0.4771 0.6261 1\n Ca Ca5 1 0.0832 0.2373 0.9921 1\n Ca Ca6 1 0.9168 0.2627 0.4921 1\n Ca Ca7 1 0.9168 0.7627 0.0079 1\n Mn Mn8 1 0.8343 0.9804 0.8690 1\n Mn Mn9 1 0.4142 0.6852 0.0156 1\n Mn Mn10 1 0.4142 0.1852 0.4844 1\n Mn Mn11 1 0.5858 0.3148 0.9844 1\n Mn Mn12 1 0.5034 0.7972 0.7097 1\n Mn Mn13 1 0.4966 0.7028 0.2097 1\n Mn Mn14 1 0.4966 0.2028 0.2903 1\n Mn Mn15 1 0.5034 0.2972 0.7903 1\n Mn Mn16 1 0.5858 0.8148 0.5156 1\n Mn Mn17 1 0.8719 0.4773 0.1414 1\n Mn Mn18 1 0.1281 0.0227 0.6414 1\n Mn Mn19 1 0.1281 0.5227 0.8586 1\n Mn Mn20 1 0.1657 0.5196 0.3690 1\n Mn Mn21 1 0.8343 0.4804 0.6310 1\n Mn Mn22 1 0.1657 0.0196 0.1310 1\n Mn Mn23 1 0.8719 0.9773 0.3586 1\n Co Co24 1 0.6301 0.0754 0.6746 1\n Co Co25 1 0.3699 0.4246 0.1746 1\n Co Co26 1 0.3699 0.9246 0.3254 1\n Co Co27 1 0.6301 0.5754 0.8254 1\n Co Co28 1 0.9935 0.2528 0.7538 1\n Co Co29 1 0.0065 0.2472 0.2538 1\n Co Co30 1 0.0065 0.7472 0.2462 1\n Co Co31 1 0.9935 0.7528 0.7462 1\n O O32 1 0.7604 0.9577 0.9790 1\n O O33 1 0.2396 0.5423 0.4790 1\n O O34 1 0.2396 0.0423 0.0210 1\n O O35 1 0.7604 0.4577 0.5210 1\n O O36 1 0.9854 0.8716 0.8563 1\n O O37 1 0.0146 0.6284 0.3563 1\n O O38 1 0.0146 0.1284 0.1437 1\n O O39 1 0.9854 0.3716 0.6437 1\n O O40 1 0.9993 0.1169 0.8553 1\n O O41 1 0.0007 0.3831 0.3553 1\n O O42 1 0.0007 0.8831 0.1447 1\n O O43 1 0.9993 0.6169 0.6447 1\n O O44 1 0.6682 0.9495 0.2862 1\n O O45 1 0.3318 0.5505 0.7862 1\n O O46 1 0.3318 0.0505 0.7138 1\n O O47 1 0.6682 0.4495 0.2138 1\n O O48 1 0.9768 0.1330 0.3590 1\n O O49 1 0.0232 0.3670 0.8590 1\n O O50 1 0.0232 0.8670 0.6410 1\n O O51 1 0.9768 0.6330 0.1410 1\n O O52 1 0.0500 0.8833 0.3408 1\n O O53 1 0.3913 0.8275 0.4410 1\n O O54 1 0.9500 0.6167 0.8408 1\n O O55 1 0.0500 0.3833 0.1592 1\n O O56 1 0.7243 0.7099 0.4823 1\n O O57 1 0.2757 0.7901 0.9823 1\n O O58 1 0.2757 0.2901 0.5177 1\n O O59 1 0.7243 0.2099 0.0177 1\n O O60 1 0.7741 0.9542 0.4676 1\n O O61 1 0.2259 0.5458 0.9676 1\n O O62 1 0.2259 0.0458 0.5324 1\n O O63 1 0.7741 0.4542 0.0324 1\n O O64 1 0.4155 0.2077 0.8969 1\n O O65 1 0.5845 0.2923 0.3969 1\n O O66 1 0.5845 0.7923 0.1031 1\n O O67 1 0.4155 0.7077 0.6031 1\n O O68 1 0.7104 0.2160 0.7582 1\n O O69 1 0.2896 0.2840 0.2582 1\n O O70 1 0.2896 0.7840 0.2418 1\n O O71 1 0.7104 0.7160 0.7418 1\n O O72 1 0.6257 0.4509 0.7059 1\n O O73 1 0.3743 0.0491 0.2059 1\n O O74 1 0.3743 0.5491 0.2941 1\n O O75 1 0.6257 0.9509 0.7941 1\n O O76 1 0.2699 0.2948 0.7333 1\n O O77 1 0.7301 0.2052 0.2333 1\n O O78 1 0.7301 0.7052 0.2667 1\n O O79 1 0.2699 0.7948 0.7667 1\n O O80 1 0.6172 0.4107 0.8806 1\n O O81 1 0.3828 0.0893 0.3806 1\n O O82 1 0.3828 0.5893 0.1194 1\n O O83 1 0.6172 0.9107 0.6194 1\n O O84 1 0.3913 0.3275 0.0590 1\n O O85 1 0.6087 0.1725 0.5590 1\n O O86 1 0.6087 0.6725 0.9410 1\n O O87 1 0.9500 0.1167 0.6592 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8Mn16Co8O55\n_chemical_formula_sum \"Ca8 Mn16 Co8 O55\"\n_cell_length_a 6.7947\n_cell_length_b 11.0986\n_cell_length_c 14.5040\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 101.1814\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0832 0.7373 0.5079 1.0000\n Ca Ca2 1.0000 0.3227 0.9771 0.8739 1.0000\n Ca Ca3 1.0000 0.6773 0.5229 0.3739 1.0000\n Ca Ca4 1.0000 0.6773 0.0229 0.1261 1.0000\n Ca Ca5 1.0000 0.3227 0.4771 0.6261 1.0000\n Ca Ca6 1.0000 0.0832 0.2373 0.9921 1.0000\n Ca Ca7 1.0000 0.9168 0.2627 0.4921 1.0000\n Ca Ca8 1.0000 0.9168 0.7627 0.0079 1.0000\n Mn Mn1 1.0000 0.8343 0.9804 0.8690 1.0000\n Mn Mn2 1.0000 0.4142 0.6852 0.0156 1.0000\n Mn Mn3 1.0000 0.4142 0.1852 0.4844 1.0000\n Mn Mn4 1.0000 0.5858 0.3148 0.9844 1.0000\n Mn Mn5 1.0000 0.5034 0.7972 0.7097 1.0000\n Mn Mn6 1.0000 0.4966 0.7028 0.2097 1.0000\n Mn Mn7 1.0000 0.4966 0.2028 0.2903 1.0000\n Mn Mn8 1.0000 0.5034 0.2972 0.7903 1.0000\n Mn Mn9 1.0000 0.5858 0.8148 0.5156 1.0000\n Mn Mn10 1.0000 0.8719 0.4773 0.1414 1.0000\n Mn Mn11 1.0000 0.1281 0.0227 0.6414 1.0000\n Mn Mn12 1.0000 0.1281 0.5227 0.8586 1.0000\n Mn Mn13 1.0000 0.1657 0.5196 0.3690 1.0000\n Mn Mn14 1.0000 0.8343 0.4804 0.6310 1.0000\n Mn Mn15 1.0000 0.1657 0.0196 0.1310 1.0000\n Mn Mn16 1.0000 0.8719 0.9773 0.3586 1.0000\n Co Co1 1.0000 0.6301 0.0754 0.6746 1.0000\n Co Co2 1.0000 0.3699 0.4246 0.1746 1.0000\n Co Co3 1.0000 0.3699 0.9246 0.3254 1.0000\n Co Co4 1.0000 0.6301 0.5754 0.8254 1.0000\n Co Co5 1.0000 0.9935 0.2528 0.7538 1.0000\n Co Co6 1.0000 0.0065 0.2472 0.2538 1.0000\n Co Co7 1.0000 0.0065 0.7472 0.2462 1.0000\n Co Co8 1.0000 0.9935 0.7528 0.7462 1.0000\n O O1 1.0000 0.7604 0.9577 0.9790 1.0000\n O O2 1.0000 0.2396 0.0423 0.0210 1.0000\n O O3 1.0000 0.7604 0.4577 0.5210 1.0000\n O O4 1.0000 0.9854 0.8716 0.8563 1.0000\n O O5 1.0000 0.0146 0.6284 0.3563 1.0000\n O O6 1.0000 0.0146 0.1284 0.1437 1.0000\n O O7 1.0000 0.9854 0.3716 0.6437 1.0000\n O O8 1.0000 0.9993 0.1169 0.8553 1.0000\n O O9 1.0000 0.0007 0.3831 0.3553 1.0000\n O O10 1.0000 0.0007 0.8831 0.1447 1.0000\n O O11 1.0000 0.9993 0.6169 0.6447 1.0000\n O O12 1.0000 0.6682 0.9495 0.2862 1.0000\n O O13 1.0000 0.3318 0.5505 0.7862 1.0000\n O O14 1.0000 0.3318 0.0505 0.7138 1.0000\n O O15 1.0000 0.6682 0.4495 0.2138 1.0000\n O O16 1.0000 0.9768 0.1330 0.3590 1.0000\n O O17 1.0000 0.0232 0.3670 0.8590 1.0000\n O O18 1.0000 0.0232 0.8670 0.6410 1.0000\n O O19 1.0000 0.9768 0.6330 0.1410 1.0000\n O O20 1.0000 0.0500 0.8833 0.3408 1.0000\n O O21 1.0000 0.3913 0.8275 0.4410 1.0000\n O O22 1.0000 0.9500 0.6167 0.8408 1.0000\n O O23 1.0000 0.0500 0.3833 0.1592 1.0000\n O O24 1.0000 0.7243 0.7099 0.4823 1.0000\n O O25 1.0000 0.2757 0.7901 0.9823 1.0000\n O O26 1.0000 0.2757 0.2901 0.5177 1.0000\n O O27 1.0000 0.7243 0.2099 0.0177 1.0000\n O O28 1.0000 0.7741 0.9542 0.4676 1.0000\n O O29 1.0000 0.2259 0.5458 0.9676 1.0000\n O O30 1.0000 0.2259 0.0458 0.5324 1.0000\n O O31 1.0000 0.7741 0.4542 0.0324 1.0000\n O O32 1.0000 0.4155 0.2077 0.8969 1.0000\n O O33 1.0000 0.5845 0.2923 0.3969 1.0000\n O O34 1.0000 0.5845 0.7923 0.1031 1.0000\n O O35 1.0000 0.4155 0.7077 0.6031 1.0000\n O O36 1.0000 0.7104 0.2160 0.7582 1.0000\n O O37 1.0000 0.2896 0.2840 0.2582 1.0000\n O O38 1.0000 0.2896 0.7840 0.2418 1.0000\n O O39 1.0000 0.7104 0.7160 0.7418 1.0000\n O O40 1.0000 0.6257 0.4509 0.7059 1.0000\n O O41 1.0000 0.3743 0.0491 0.2059 1.0000\n O O42 1.0000 0.3743 0.5491 0.2941 1.0000\n O O43 1.0000 0.6257 0.9509 0.7941 1.0000\n O O44 1.0000 0.2699 0.2948 0.7333 1.0000\n O O45 1.0000 0.7301 0.2052 0.2333 1.0000\n O O46 1.0000 0.7301 0.7052 0.2667 1.0000\n O O47 1.0000 0.2699 0.7948 0.7667 1.0000\n O O48 1.0000 0.6172 0.4107 0.8806 1.0000\n O O49 1.0000 0.3828 0.0893 0.3806 1.0000\n O O50 1.0000 0.3828 0.5893 0.1194 1.0000\n O O51 1.0000 0.6172 0.9107 0.6194 1.0000\n O O52 1.0000 0.3913 0.3275 0.0590 1.0000\n O O53 1.0000 0.6087 0.1725 0.5590 1.0000\n O O54 1.0000 0.6087 0.6725 0.9410 1.0000\n O O55 1.0000 0.9500 0.1167 0.6592 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ge2BiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1643\n_cell_length_b 7.1643\n_cell_length_c 5.7434\n_cell_angle_alpha 76.5319\n_cell_angle_beta 76.5319\n_cell_angle_gamma 85.1304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2BiO6\n_chemical_formula_sum 'Ge4 Bi2 O12'\n_cell_volume 278.6515\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.2187 0.3758 0.7497 1\n Ge Ge1 1 0.6242 0.7813 0.7503 1\n Ge Ge2 1 0.7813 0.6242 0.2503 1\n Ge Ge3 1 0.3758 0.2187 0.2497 1\n Bi Bi4 1 0.1235 0.8765 0.7500 1\n Bi Bi5 1 0.8765 0.1235 0.2500 1\n O O6 1 0.3885 0.3327 0.4888 1\n O O7 1 0.6673 0.6115 0.0112 1\n O O8 1 0.6115 0.6673 0.5112 1\n O O9 1 0.3327 0.3885 0.9888 1\n O O10 1 0.5953 0.0930 0.1836 1\n O O11 1 0.9070 0.4047 0.3164 1\n O O12 1 0.4047 0.9070 0.8164 1\n O O13 1 0.0930 0.5953 0.6836 1\n O O14 1 0.0559 0.1775 0.8608 1\n O O15 1 0.8225 0.9441 0.6392 1\n O O16 1 0.9441 0.8225 0.1392 1\n O O17 1 0.1775 0.0559 0.3608 1\n", + "output": "data_image0\n_chemical_formula_structural Ge4Bi2O11\n_chemical_formula_sum \"Ge4 Bi2 O11\"\n_cell_length_a 7.1643\n_cell_length_b 7.1643\n_cell_length_c 5.7434\n_cell_angle_alpha 76.5319\n_cell_angle_beta 76.5319\n_cell_angle_gamma 85.1304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1.0000 0.2187 0.3758 0.7497 1.0000\n Ge Ge2 1.0000 0.6242 0.7813 0.7503 1.0000\n Ge Ge3 1.0000 0.7813 0.6242 0.2503 1.0000\n Ge Ge4 1.0000 0.3758 0.2187 0.2497 1.0000\n Bi Bi1 1.0000 0.1235 0.8765 0.7500 1.0000\n Bi Bi2 1.0000 0.8765 0.1235 0.2500 1.0000\n O O1 1.0000 0.3885 0.3327 0.4888 1.0000\n O O2 1.0000 0.6673 0.6115 0.0112 1.0000\n O O3 1.0000 0.6115 0.6673 0.5112 1.0000\n O O4 1.0000 0.3327 0.3885 0.9888 1.0000\n O O5 1.0000 0.5953 0.0930 0.1836 1.0000\n O O6 1.0000 0.9070 0.4047 0.3164 1.0000\n O O7 1.0000 0.4047 0.9070 0.8164 1.0000\n O O8 1.0000 0.0930 0.5953 0.6836 1.0000\n O O9 1.0000 0.0559 0.1775 0.8608 1.0000\n O O10 1.0000 0.8225 0.9441 0.6392 1.0000\n O O11 1.0000 0.9441 0.8225 0.1392 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgTiBi(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4003\n_cell_length_b 8.4003\n_cell_length_c 8.4003\n_cell_angle_alpha 64.6311\n_cell_angle_beta 64.6311\n_cell_angle_gamma 64.6311\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiBi(PO4)3\n_chemical_formula_sum 'Mg2 Ti2 Bi2 P6 O24'\n_cell_volume 461.6665\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9932 0.9932 0.9932 1\n Mg Mg1 1 0.4932 0.4932 0.4932 1\n Ti Ti2 1 0.1490 0.1490 0.1490 1\n Ti Ti3 1 0.6490 0.6490 0.6490 1\n Bi Bi4 1 0.3322 0.3322 0.3322 1\n Bi Bi5 1 0.8322 0.8322 0.8322 1\n P P6 1 0.0653 0.4289 0.7601 1\n P P7 1 0.4289 0.7601 0.0653 1\n P P8 1 0.7601 0.0653 0.4289 1\n P P9 1 0.2601 0.9289 0.5653 1\n P P10 1 0.5653 0.2601 0.9289 1\n P P11 1 0.9289 0.5653 0.2601 1\n O O12 1 0.0582 0.5633 0.3432 1\n O O13 1 0.3432 0.0582 0.5633 1\n O O14 1 0.0691 0.2353 0.9062 1\n O O15 1 0.5633 0.3432 0.0582 1\n O O16 1 0.0633 0.5582 0.8432 1\n O O17 1 0.2432 0.4175 0.5933 1\n O O18 1 0.2353 0.9062 0.0691 1\n O O19 1 0.4175 0.5933 0.2432 1\n O O20 1 0.2067 0.0068 0.3785 1\n O O21 1 0.5933 0.2432 0.4175 1\n O O22 1 0.0933 0.9175 0.7432 1\n O O23 1 0.3785 0.2067 0.0068 1\n O O24 1 0.5582 0.8432 0.0633 1\n O O25 1 0.9062 0.0691 0.2353 1\n O O26 1 0.4062 0.7353 0.5691 1\n O O27 1 0.8432 0.0633 0.5582 1\n O O28 1 0.5691 0.4062 0.7353 1\n O O29 1 0.7432 0.0933 0.9175 1\n O O30 1 0.7353 0.5691 0.4062 1\n O O31 1 0.0068 0.3785 0.2067 1\n O O32 1 0.5068 0.7067 0.8785 1\n O O33 1 0.9175 0.7432 0.0933 1\n O O34 1 0.7067 0.8785 0.5068 1\n O O35 1 0.8785 0.5068 0.7067 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Ti2Bi2P6O23\n_chemical_formula_sum \"Mg2 Ti2 Bi2 P6 O23\"\n_cell_length_a 8.4003\n_cell_length_b 8.4003\n_cell_length_c 8.4003\n_cell_angle_alpha 64.6311\n_cell_angle_beta 64.6311\n_cell_angle_gamma 64.6311\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9932 0.9932 0.9932 1.0000\n Mg Mg2 1.0000 0.4932 0.4932 0.4932 1.0000\n Ti Ti1 1.0000 0.1490 0.1490 0.1490 1.0000\n Ti Ti2 1.0000 0.6490 0.6490 0.6490 1.0000\n Bi Bi1 1.0000 0.3322 0.3322 0.3322 1.0000\n Bi Bi2 1.0000 0.8322 0.8322 0.8322 1.0000\n P P1 1.0000 0.0653 0.4289 0.7601 1.0000\n P P2 1.0000 0.4289 0.7601 0.0653 1.0000\n P P3 1.0000 0.7601 0.0653 0.4289 1.0000\n P P4 1.0000 0.2601 0.9289 0.5653 1.0000\n P P5 1.0000 0.5653 0.2601 0.9289 1.0000\n P P6 1.0000 0.9289 0.5653 0.2601 1.0000\n O O1 1.0000 0.0582 0.5633 0.3432 1.0000\n O O2 1.0000 0.3432 0.0582 0.5633 1.0000\n O O3 1.0000 0.0691 0.2353 0.9062 1.0000\n O O4 1.0000 0.5633 0.3432 0.0582 1.0000\n O O5 1.0000 0.0633 0.5582 0.8432 1.0000\n O O6 1.0000 0.2432 0.4175 0.5933 1.0000\n O O7 1.0000 0.2353 0.9062 0.0691 1.0000\n O O8 1.0000 0.2067 0.0068 0.3785 1.0000\n O O9 1.0000 0.5933 0.2432 0.4175 1.0000\n O O10 1.0000 0.0933 0.9175 0.7432 1.0000\n O O11 1.0000 0.3785 0.2067 0.0068 1.0000\n O O12 1.0000 0.5582 0.8432 0.0633 1.0000\n O O13 1.0000 0.9062 0.0691 0.2353 1.0000\n O O14 1.0000 0.4062 0.7353 0.5691 1.0000\n O O15 1.0000 0.8432 0.0633 0.5582 1.0000\n O O16 1.0000 0.5691 0.4062 0.7353 1.0000\n O O17 1.0000 0.7432 0.0933 0.9175 1.0000\n O O18 1.0000 0.7353 0.5691 0.4062 1.0000\n O O19 1.0000 0.0068 0.3785 0.2067 1.0000\n O O20 1.0000 0.5068 0.7067 0.8785 1.0000\n O O21 1.0000 0.9175 0.7432 0.0933 1.0000\n O O22 1.0000 0.7067 0.8785 0.5068 1.0000\n O O23 1.0000 0.8785 0.5068 0.7067 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaBi3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7470\n_cell_length_b 11.1914\n_cell_length_c 11.2288\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBi3O7\n_chemical_formula_sum 'Ca4 Bi12 O28'\n_cell_volume 722.1922\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6826 0.7500 0.1441 1\n Ca Ca1 1 0.1826 0.2500 0.3559 1\n Ca Ca2 1 0.3174 0.2500 0.8559 1\n Ca Ca3 1 0.8174 0.7500 0.6441 1\n Bi Bi4 1 0.3577 0.9913 0.6334 1\n Bi Bi5 1 0.8577 0.0087 0.8666 1\n Bi Bi6 1 0.6423 0.4913 0.3666 1\n Bi Bi7 1 0.1423 0.5087 0.1334 1\n Bi Bi8 1 0.3213 0.7500 0.8523 1\n Bi Bi9 1 0.8213 0.2500 0.6477 1\n Bi Bi10 1 0.6787 0.2500 0.1477 1\n Bi Bi11 1 0.1787 0.7500 0.3523 1\n Bi Bi12 1 0.8577 0.4913 0.8666 1\n Bi Bi13 1 0.3577 0.5087 0.6334 1\n Bi Bi14 1 0.1423 0.9913 0.1334 1\n Bi Bi15 1 0.6423 0.0087 0.3666 1\n O O16 1 0.9277 0.1272 0.2235 1\n O O17 1 0.4277 0.8728 0.2765 1\n O O18 1 0.0723 0.6272 0.7765 1\n O O19 1 0.5723 0.3728 0.7235 1\n O O20 1 0.0723 0.8728 0.7765 1\n O O21 1 0.5723 0.1272 0.7235 1\n O O22 1 0.9277 0.3728 0.2235 1\n O O23 1 0.4277 0.6272 0.2765 1\n O O24 1 0.4356 0.1251 0.2171 1\n O O25 1 0.9356 0.8749 0.2829 1\n O O26 1 0.5644 0.6251 0.7829 1\n O O27 1 0.0644 0.3749 0.7171 1\n O O28 1 0.5644 0.8749 0.7829 1\n O O29 1 0.0644 0.1251 0.7171 1\n O O30 1 0.4356 0.3749 0.2171 1\n O O31 1 0.9356 0.6251 0.2829 1\n O O32 1 0.1726 0.7500 0.5340 1\n O O33 1 0.6726 0.2500 0.9660 1\n O O34 1 0.8274 0.2500 0.4660 1\n O O35 1 0.3274 0.7500 0.0340 1\n O O36 1 0.1602 0.4150 0.9620 1\n O O37 1 0.6602 0.5850 0.5380 1\n O O38 1 0.8398 0.9150 0.0380 1\n O O39 1 0.3398 0.0850 0.4620 1\n O O40 1 0.8398 0.5850 0.0380 1\n O O41 1 0.3398 0.4150 0.4620 1\n O O42 1 0.1602 0.0850 0.9620 1\n O O43 1 0.6602 0.9150 0.5380 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Bi12O27\n_chemical_formula_sum \"Ca4 Bi12 O27\"\n_cell_length_a 5.7470\n_cell_length_b 11.1914\n_cell_length_c 11.2288\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6826 0.7500 0.1441 1.0000\n Ca Ca2 1.0000 0.1826 0.2500 0.3559 1.0000\n Ca Ca3 1.0000 0.3174 0.2500 0.8559 1.0000\n Ca Ca4 1.0000 0.8174 0.7500 0.6441 1.0000\n Bi Bi1 1.0000 0.3577 0.9913 0.6334 1.0000\n Bi Bi2 1.0000 0.8577 0.0087 0.8666 1.0000\n Bi Bi3 1.0000 0.6423 0.4913 0.3666 1.0000\n Bi Bi4 1.0000 0.1423 0.5087 0.1334 1.0000\n Bi Bi5 1.0000 0.3213 0.7500 0.8523 1.0000\n Bi Bi6 1.0000 0.8213 0.2500 0.6477 1.0000\n Bi Bi7 1.0000 0.6787 0.2500 0.1477 1.0000\n Bi Bi8 1.0000 0.1787 0.7500 0.3523 1.0000\n Bi Bi9 1.0000 0.8577 0.4913 0.8666 1.0000\n Bi Bi10 1.0000 0.3577 0.5087 0.6334 1.0000\n Bi Bi11 1.0000 0.1423 0.9913 0.1334 1.0000\n Bi Bi12 1.0000 0.6423 0.0087 0.3666 1.0000\n O O1 1.0000 0.9277 0.1272 0.2235 1.0000\n O O2 1.0000 0.4277 0.8728 0.2765 1.0000\n O O3 1.0000 0.0723 0.6272 0.7765 1.0000\n O O4 1.0000 0.5723 0.3728 0.7235 1.0000\n O O5 1.0000 0.0723 0.8728 0.7765 1.0000\n O O6 1.0000 0.5723 0.1272 0.7235 1.0000\n O O7 1.0000 0.9277 0.3728 0.2235 1.0000\n O O8 1.0000 0.4277 0.6272 0.2765 1.0000\n O O9 1.0000 0.4356 0.1251 0.2171 1.0000\n O O10 1.0000 0.9356 0.8749 0.2829 1.0000\n O O11 1.0000 0.0644 0.3749 0.7171 1.0000\n O O12 1.0000 0.5644 0.8749 0.7829 1.0000\n O O13 1.0000 0.0644 0.1251 0.7171 1.0000\n O O14 1.0000 0.4356 0.3749 0.2171 1.0000\n O O15 1.0000 0.9356 0.6251 0.2829 1.0000\n O O16 1.0000 0.1726 0.7500 0.5340 1.0000\n O O17 1.0000 0.6726 0.2500 0.9660 1.0000\n O O18 1.0000 0.8274 0.2500 0.4660 1.0000\n O O19 1.0000 0.3274 0.7500 0.0340 1.0000\n O O20 1.0000 0.1602 0.4150 0.9620 1.0000\n O O21 1.0000 0.6602 0.5850 0.5380 1.0000\n O O22 1.0000 0.8398 0.9150 0.0380 1.0000\n O O23 1.0000 0.3398 0.0850 0.4620 1.0000\n O O24 1.0000 0.8398 0.5850 0.0380 1.0000\n O O25 1.0000 0.3398 0.4150 0.4620 1.0000\n O O26 1.0000 0.1602 0.0850 0.9620 1.0000\n O O27 1.0000 0.6602 0.9150 0.5380 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y4Cu13Si2(SbO14)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4906\n_cell_length_b 9.0558\n_cell_length_c 12.5853\n_cell_angle_alpha 88.5585\n_cell_angle_beta 77.4112\n_cell_angle_gamma 83.2854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4Cu13Si2(SbO14)2\n_chemical_formula_sum 'Y4 Cu13 Si2 Sb2 O28'\n_cell_volume 606.5290\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0857 0.6528 0.4076 1\n Y Y1 1 0.5096 0.3468 0.4071 1\n Y Y2 1 0.9168 0.3460 0.5923 1\n Y Y3 1 0.4929 0.6529 0.5928 1\n Cu Cu4 1 0.9199 0.6374 0.7441 1\n Cu Cu5 1 0.6586 0.3249 0.1192 1\n Cu Cu6 1 0.3339 0.3623 0.7442 1\n Cu Cu7 1 0.0800 0.3636 0.2553 1\n Cu Cu8 1 0.3402 0.6741 0.8814 1\n Cu Cu9 1 0.3091 0.0006 0.3801 1\n Cu Cu10 1 0.2223 0.6741 0.1190 1\n Cu Cu11 1 0.0021 0.9997 0.0001 1\n Cu Cu12 1 0.4305 0.9993 0.1422 1\n Cu Cu13 1 0.7782 0.3240 0.8806 1\n Cu Cu14 1 0.6631 0.6380 0.2553 1\n Cu Cu15 1 0.5742 0.9980 0.8556 1\n Cu Cu16 1 0.6860 0.0020 0.6188 1\n Si Si17 1 0.2378 0.2903 0.9996 1\n Si Si18 1 0.7631 0.7097 0.9997 1\n Sb Sb19 1 0.8649 1.0000 0.2712 1\n Sb Sb20 1 0.1346 0.9995 0.7283 1\n O O21 1 0.7000 0.4175 0.2486 1\n O O22 1 0.1068 0.3890 0.4214 1\n O O23 1 0.9406 0.3414 0.0002 1\n O O24 1 0.2898 0.1071 0.9992 1\n O O25 1 0.8959 0.6111 0.5796 1\n O O26 1 0.2971 0.5831 0.7516 1\n O O27 1 0.9753 0.1027 0.6116 1\n O O28 1 0.0249 0.8960 0.3873 1\n O O29 1 0.7157 0.8926 0.9987 1\n O O30 1 0.1342 0.8965 0.1478 1\n O O31 1 0.3075 0.3562 0.1083 1\n O O32 1 0.0489 0.5845 0.2491 1\n O O33 1 0.4098 0.8965 0.6116 1\n O O34 1 0.7193 0.1038 0.1481 1\n O O35 1 0.5837 0.6451 0.1084 1\n O O36 1 0.0592 0.6564 0.0003 1\n O O37 1 0.2828 0.8957 0.8505 1\n O O38 1 0.8660 0.1045 0.8501 1\n O O39 1 0.5877 0.1032 0.3877 1\n O O40 1 0.1151 0.1462 0.2768 1\n O O41 1 0.8780 0.8538 0.7277 1\n O O42 1 0.4152 0.3571 0.8913 1\n O O43 1 0.3919 0.1462 0.7235 1\n O O44 1 0.5283 0.3894 0.5786 1\n O O45 1 0.6924 0.6423 0.8916 1\n O O46 1 0.6070 0.8555 0.2744 1\n O O47 1 0.9497 0.4177 0.7518 1\n O O48 1 0.4746 0.6116 0.4215 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Cu13Si2Sb2O27\n_chemical_formula_sum \"Y4 Cu13 Si2 Sb2 O27\"\n_cell_length_a 5.4906\n_cell_length_b 9.0558\n_cell_length_c 12.5853\n_cell_angle_alpha 88.5585\n_cell_angle_beta 77.4112\n_cell_angle_gamma 83.2854\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0857 0.6528 0.4076 1.0000\n Y Y2 1.0000 0.5096 0.3468 0.4071 1.0000\n Y Y3 1.0000 0.9168 0.3460 0.5923 1.0000\n Y Y4 1.0000 0.4929 0.6529 0.5928 1.0000\n Cu Cu1 1.0000 0.9199 0.6374 0.7441 1.0000\n Cu Cu2 1.0000 0.6586 0.3249 0.1192 1.0000\n Cu Cu3 1.0000 0.3339 0.3623 0.7442 1.0000\n Cu Cu4 1.0000 0.0800 0.3636 0.2553 1.0000\n Cu Cu5 1.0000 0.3402 0.6741 0.8814 1.0000\n Cu Cu6 1.0000 0.3091 0.0006 0.3801 1.0000\n Cu Cu7 1.0000 0.2223 0.6741 0.1190 1.0000\n Cu Cu8 1.0000 0.0021 0.9997 0.0001 1.0000\n Cu Cu9 1.0000 0.4305 0.9993 0.1422 1.0000\n Cu Cu10 1.0000 0.7782 0.3240 0.8806 1.0000\n Cu Cu11 1.0000 0.6631 0.6380 0.2553 1.0000\n Cu Cu12 1.0000 0.5742 0.9980 0.8556 1.0000\n Cu Cu13 1.0000 0.6860 0.0020 0.6188 1.0000\n Si Si1 1.0000 0.2378 0.2903 0.9996 1.0000\n Si Si2 1.0000 0.7631 0.7097 0.9997 1.0000\n Sb Sb1 1.0000 0.8649 1.0000 0.2712 1.0000\n Sb Sb2 1.0000 0.1346 0.9995 0.7283 1.0000\n O O1 1.0000 0.7000 0.4175 0.2486 1.0000\n O O2 1.0000 0.1068 0.3890 0.4214 1.0000\n O O3 1.0000 0.9406 0.3414 0.0002 1.0000\n O O4 1.0000 0.2898 0.1071 0.9992 1.0000\n O O5 1.0000 0.8959 0.6111 0.5796 1.0000\n O O6 1.0000 0.9753 0.1027 0.6116 1.0000\n O O7 1.0000 0.0249 0.8960 0.3873 1.0000\n O O8 1.0000 0.7157 0.8926 0.9987 1.0000\n O O9 1.0000 0.1342 0.8965 0.1478 1.0000\n O O10 1.0000 0.3075 0.3562 0.1083 1.0000\n O O11 1.0000 0.0489 0.5845 0.2491 1.0000\n O O12 1.0000 0.4098 0.8965 0.6116 1.0000\n O O13 1.0000 0.7193 0.1038 0.1481 1.0000\n O O14 1.0000 0.5837 0.6451 0.1084 1.0000\n O O15 1.0000 0.0592 0.6564 0.0003 1.0000\n O O16 1.0000 0.2828 0.8957 0.8505 1.0000\n O O17 1.0000 0.8660 0.1045 0.8501 1.0000\n O O18 1.0000 0.5877 0.1032 0.3877 1.0000\n O O19 1.0000 0.1151 0.1462 0.2768 1.0000\n O O20 1.0000 0.8780 0.8538 0.7277 1.0000\n O O21 1.0000 0.4152 0.3571 0.8913 1.0000\n O O22 1.0000 0.3919 0.1462 0.7235 1.0000\n O O23 1.0000 0.5283 0.3894 0.5786 1.0000\n O O24 1.0000 0.6924 0.6423 0.8916 1.0000\n O O25 1.0000 0.6070 0.8555 0.2744 1.0000\n O O26 1.0000 0.9497 0.4177 0.7518 1.0000\n O O27 1.0000 0.4746 0.6116 0.4215 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgNi(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2558\n_cell_length_b 7.2558\n_cell_length_c 10.0235\n_cell_angle_alpha 67.1266\n_cell_angle_beta 67.1266\n_cell_angle_gamma 70.4777\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi(PO3)4\n_chemical_formula_sum 'Mg2 Ni2 P8 O24'\n_cell_volume 437.4367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9527 0.0473 0.7500 1\n Mg Mg1 1 0.0473 0.9527 0.2500 1\n Ni Ni2 1 0.5000 0.0000 0.0000 1\n Ni Ni3 1 0.0000 0.5000 0.5000 1\n P P4 1 0.3141 0.2935 0.6974 1\n P P5 1 0.7065 0.6859 0.8026 1\n P P6 1 0.6859 0.7065 0.3026 1\n P P7 1 0.2935 0.3141 0.1974 1\n P P8 1 0.7312 0.2508 0.4791 1\n P P9 1 0.7492 0.2688 0.0209 1\n P P10 1 0.2688 0.7492 0.5209 1\n P P11 1 0.2508 0.7312 0.9791 1\n O O12 1 0.3167 0.5309 0.6514 1\n O O13 1 0.4691 0.6833 0.8486 1\n O O14 1 0.6833 0.4691 0.3486 1\n O O15 1 0.5309 0.3167 0.1514 1\n O O16 1 0.5045 0.2086 0.5691 1\n O O17 1 0.7914 0.4955 0.9309 1\n O O18 1 0.4955 0.7914 0.4309 1\n O O19 1 0.2086 0.5045 0.0691 1\n O O20 1 0.3447 0.1920 0.8491 1\n O O21 1 0.8080 0.6553 0.6509 1\n O O22 1 0.6553 0.8080 0.1509 1\n O O23 1 0.1920 0.3447 0.3491 1\n O O24 1 0.1237 0.2805 0.6752 1\n O O25 1 0.7195 0.8763 0.8248 1\n O O26 1 0.8763 0.7195 0.3248 1\n O O27 1 0.2805 0.1237 0.1752 1\n O O28 1 0.8145 0.2852 0.5835 1\n O O29 1 0.7148 0.1855 0.9165 1\n O O30 1 0.1855 0.7148 0.4165 1\n O O31 1 0.2852 0.8145 0.0835 1\n O O32 1 0.8487 0.0883 0.4053 1\n O O33 1 0.9117 0.1513 0.0947 1\n O O34 1 0.1513 0.9117 0.5947 1\n O O35 1 0.0883 0.8487 0.9053 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Ni2P8O23\n_chemical_formula_sum \"Mg2 Ni2 P8 O23\"\n_cell_length_a 7.2558\n_cell_length_b 7.2558\n_cell_length_c 10.0235\n_cell_angle_alpha 67.1266\n_cell_angle_beta 67.1266\n_cell_angle_gamma 70.4777\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9527 0.0473 0.7500 1.0000\n Mg Mg2 1.0000 0.0473 0.9527 0.2500 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3141 0.2935 0.6974 1.0000\n P P2 1.0000 0.7065 0.6859 0.8026 1.0000\n P P3 1.0000 0.6859 0.7065 0.3026 1.0000\n P P4 1.0000 0.2935 0.3141 0.1974 1.0000\n P P5 1.0000 0.7312 0.2508 0.4791 1.0000\n P P6 1.0000 0.7492 0.2688 0.0209 1.0000\n P P7 1.0000 0.2688 0.7492 0.5209 1.0000\n P P8 1.0000 0.2508 0.7312 0.9791 1.0000\n O O1 1.0000 0.3167 0.5309 0.6514 1.0000\n O O2 1.0000 0.4691 0.6833 0.8486 1.0000\n O O3 1.0000 0.6833 0.4691 0.3486 1.0000\n O O4 1.0000 0.5309 0.3167 0.1514 1.0000\n O O5 1.0000 0.5045 0.2086 0.5691 1.0000\n O O6 1.0000 0.7914 0.4955 0.9309 1.0000\n O O7 1.0000 0.4955 0.7914 0.4309 1.0000\n O O8 1.0000 0.2086 0.5045 0.0691 1.0000\n O O9 1.0000 0.3447 0.1920 0.8491 1.0000\n O O10 1.0000 0.8080 0.6553 0.6509 1.0000\n O O11 1.0000 0.6553 0.8080 0.1509 1.0000\n O O12 1.0000 0.1920 0.3447 0.3491 1.0000\n O O13 1.0000 0.1237 0.2805 0.6752 1.0000\n O O14 1.0000 0.7195 0.8763 0.8248 1.0000\n O O15 1.0000 0.2805 0.1237 0.1752 1.0000\n O O16 1.0000 0.8145 0.2852 0.5835 1.0000\n O O17 1.0000 0.7148 0.1855 0.9165 1.0000\n O O18 1.0000 0.1855 0.7148 0.4165 1.0000\n O O19 1.0000 0.2852 0.8145 0.0835 1.0000\n O O20 1.0000 0.8487 0.0883 0.4053 1.0000\n O O21 1.0000 0.9117 0.1513 0.0947 1.0000\n O O22 1.0000 0.1513 0.9117 0.5947 1.0000\n O O23 1.0000 0.0883 0.8487 0.9053 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0384\n_cell_length_b 8.2479\n_cell_length_c 8.6025\n_cell_angle_alpha 94.7887\n_cell_angle_beta 89.4710\n_cell_angle_gamma 99.6872\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca4 Cu4 O8'\n_cell_volume 211.7629\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2131 0.9191 0.8211 1\n Ca Ca1 1 0.7869 0.0809 0.1789 1\n Ca Ca2 1 0.3377 0.1881 0.5457 1\n Ca Ca3 1 0.6623 0.8119 0.4543 1\n Cu Cu4 1 0.1135 0.7279 0.1052 1\n Cu Cu5 1 0.5557 0.5515 0.6878 1\n Cu Cu6 1 0.4443 0.4485 0.3122 1\n Cu Cu7 1 0.8865 0.2721 0.8948 1\n O O8 1 0.3390 0.1762 0.9981 1\n O O9 1 0.0167 0.5939 0.2691 1\n O O10 1 0.9833 0.4061 0.7309 1\n O O11 1 0.6610 0.8238 0.0019 1\n O O12 1 0.2357 0.9734 0.3408 1\n O O13 1 0.1174 0.6904 0.6357 1\n O O14 1 0.7643 0.0266 0.6592 1\n O O15 1 0.8826 0.3096 0.3643 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Cu4O7\n_chemical_formula_sum \"Ca4 Cu4 O7\"\n_cell_length_a 3.0384\n_cell_length_b 8.2479\n_cell_length_c 8.6025\n_cell_angle_alpha 94.7887\n_cell_angle_beta 89.4710\n_cell_angle_gamma 99.6872\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2131 0.9191 0.8211 1.0000\n Ca Ca2 1.0000 0.7869 0.0809 0.1789 1.0000\n Ca Ca3 1.0000 0.3377 0.1881 0.5457 1.0000\n Ca Ca4 1.0000 0.6623 0.8119 0.4543 1.0000\n Cu Cu1 1.0000 0.1135 0.7279 0.1052 1.0000\n Cu Cu2 1.0000 0.5557 0.5515 0.6878 1.0000\n Cu Cu3 1.0000 0.4443 0.4485 0.3122 1.0000\n Cu Cu4 1.0000 0.8865 0.2721 0.8948 1.0000\n O O1 1.0000 0.3390 0.1762 0.9981 1.0000\n O O2 1.0000 0.0167 0.5939 0.2691 1.0000\n O O3 1.0000 0.9833 0.4061 0.7309 1.0000\n O O4 1.0000 0.2357 0.9734 0.3408 1.0000\n O O5 1.0000 0.1174 0.6904 0.6357 1.0000\n O O6 1.0000 0.7643 0.0266 0.6592 1.0000\n O O7 1.0000 0.8826 0.3096 0.3643 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca2Ta2WO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1234\n_cell_length_b 10.1234\n_cell_length_c 5.5286\n_cell_angle_alpha 87.3030\n_cell_angle_beta 87.3030\n_cell_angle_gamma 36.6842\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Ta2WO8\n_chemical_formula_sum 'Ca4 Ta4 W2 O16'\n_cell_volume 338.0663\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8781 0.5460 0.5168 1\n Ca Ca1 1 0.4540 0.1219 0.4832 1\n Ca Ca2 1 0.1203 0.4748 0.9881 1\n Ca Ca3 1 0.5252 0.8797 0.0119 1\n Ta Ta4 1 0.0169 0.7590 0.5078 1\n Ta Ta5 1 0.2410 0.9831 0.4922 1\n Ta Ta6 1 0.9755 0.2561 0.0138 1\n Ta Ta7 1 0.7439 0.0245 0.9862 1\n W W8 1 0.6352 0.3648 0.5000 1\n W W9 1 0.3682 0.6318 0.0000 1\n O O10 1 0.0771 0.7722 0.8548 1\n O O11 1 0.2278 0.9229 0.1452 1\n O O12 1 0.9438 0.1874 0.6738 1\n O O13 1 0.8126 0.0562 0.3262 1\n O O14 1 0.3068 0.5827 0.3535 1\n O O15 1 0.4173 0.6932 0.6465 1\n O O16 1 0.6904 0.4254 0.1534 1\n O O17 1 0.5746 0.3096 0.8466 1\n O O18 1 0.8811 0.7665 0.2338 1\n O O19 1 0.2335 0.1189 0.7662 1\n O O20 1 0.4698 0.1531 0.0802 1\n O O21 1 0.8469 0.5302 0.9198 1\n O O22 1 0.5240 0.8459 0.4163 1\n O O23 1 0.1541 0.4760 0.5837 1\n O O24 1 0.7557 0.8777 0.7280 1\n O O25 1 0.1223 0.2443 0.2720 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Ta4W2O15\n_chemical_formula_sum \"Ca4 Ta4 W2 O15\"\n_cell_length_a 10.1234\n_cell_length_b 10.1234\n_cell_length_c 5.5286\n_cell_angle_alpha 87.3030\n_cell_angle_beta 87.3030\n_cell_angle_gamma 36.6842\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8781 0.5460 0.5168 1.0000\n Ca Ca2 1.0000 0.4540 0.1219 0.4832 1.0000\n Ca Ca3 1.0000 0.1203 0.4748 0.9881 1.0000\n Ca Ca4 1.0000 0.5252 0.8797 0.0119 1.0000\n Ta Ta1 1.0000 0.0169 0.7590 0.5078 1.0000\n Ta Ta2 1.0000 0.2410 0.9831 0.4922 1.0000\n Ta Ta3 1.0000 0.9755 0.2561 0.0138 1.0000\n Ta Ta4 1.0000 0.7439 0.0245 0.9862 1.0000\n W W1 1.0000 0.6352 0.3648 0.5000 1.0000\n W W2 1.0000 0.3682 0.6318 0.0000 1.0000\n O O1 1.0000 0.0771 0.7722 0.8548 1.0000\n O O2 1.0000 0.2278 0.9229 0.1452 1.0000\n O O3 1.0000 0.9438 0.1874 0.6738 1.0000\n O O4 1.0000 0.8126 0.0562 0.3262 1.0000\n O O5 1.0000 0.3068 0.5827 0.3535 1.0000\n O O6 1.0000 0.4173 0.6932 0.6465 1.0000\n O O7 1.0000 0.6904 0.4254 0.1534 1.0000\n O O8 1.0000 0.5746 0.3096 0.8466 1.0000\n O O9 1.0000 0.2335 0.1189 0.7662 1.0000\n O O10 1.0000 0.4698 0.1531 0.0802 1.0000\n O O11 1.0000 0.8469 0.5302 0.9198 1.0000\n O O12 1.0000 0.5240 0.8459 0.4163 1.0000\n O O13 1.0000 0.1541 0.4760 0.5837 1.0000\n O O14 1.0000 0.7557 0.8777 0.7280 1.0000\n O O15 1.0000 0.1223 0.2443 0.2720 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca(SnO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9094\n_cell_length_b 6.9094\n_cell_length_c 6.9094\n_cell_angle_alpha 122.5464\n_cell_angle_beta 121.4717\n_cell_angle_gamma 86.5568\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(SnO2)2\n_chemical_formula_sum 'Ca2 Sn4 O8'\n_cell_volume 225.6915\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3591 0.6091 0.7500 1\n Ca Ca1 1 0.6409 0.3909 0.2500 1\n Sn Sn2 1 0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.0000 0.0000 0.5000 1\n Sn Sn4 1 0.5000 0.0000 0.5000 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.7945 0.3012 0.0067 1\n O O7 1 0.2118 0.2488 0.9629 1\n O O8 1 0.7859 0.2488 0.5371 1\n O O9 1 0.2055 0.2122 0.5067 1\n O O10 1 0.2141 0.7512 0.4629 1\n O O11 1 0.7882 0.7512 0.0371 1\n O O12 1 0.7945 0.7878 0.4933 1\n O O13 1 0.2055 0.6988 0.9933 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Sn4O7\n_chemical_formula_sum \"Ca2 Sn4 O7\"\n_cell_length_a 6.9094\n_cell_length_b 6.9094\n_cell_length_c 6.9094\n_cell_angle_alpha 122.5464\n_cell_angle_beta 121.4717\n_cell_angle_gamma 86.5568\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3591 0.6091 0.7500 1.0000\n Ca Ca2 1.0000 0.6409 0.3909 0.2500 1.0000\n Sn Sn1 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.5000 1.0000\n Sn Sn3 1.0000 0.5000 0.0000 0.5000 1.0000\n Sn Sn4 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7945 0.3012 0.0067 1.0000\n O O2 1.0000 0.2118 0.2488 0.9629 1.0000\n O O3 1.0000 0.7859 0.2488 0.5371 1.0000\n O O4 1.0000 0.2055 0.2122 0.5067 1.0000\n O O5 1.0000 0.2141 0.7512 0.4629 1.0000\n O O6 1.0000 0.7945 0.7878 0.4933 1.0000\n O O7 1.0000 0.2055 0.6988 0.9933 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2Mn2GaO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.0290\n_cell_length_b 13.0290\n_cell_length_c 13.0290\n_cell_angle_alpha 156.5085\n_cell_angle_beta 155.8734\n_cell_angle_gamma 33.9255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Mn2GaO7\n_chemical_formula_sum 'Sr4 Mn4 Ga2 O14'\n_cell_volume 360.0155\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3305 0.8404 0.4853 1\n Sr Sr1 1 0.6695 0.1548 0.5099 1\n Sr Sr2 1 0.8551 0.3404 0.5099 1\n Sr Sr3 1 0.1449 0.6548 0.4853 1\n Mn Mn4 1 0.5680 0.5701 0.9869 1\n Mn Mn5 1 0.9168 0.9189 0.9869 1\n Mn Mn6 1 0.0832 0.0701 0.0021 1\n Mn Mn7 1 0.4320 0.4189 0.0021 1\n Ga Ga8 1 0.6809 0.7915 0.9724 1\n Ga Ga9 1 0.3191 0.2915 0.1107 1\n O O10 1 0.1725 0.1705 0.4971 1\n O O11 1 0.6416 0.1514 0.2930 1\n O O12 1 0.1734 0.6705 0.9980 1\n O O13 1 0.1410 0.1595 0.9412 1\n O O14 1 0.3341 0.3311 0.4931 1\n O O15 1 0.3380 0.8311 0.9970 1\n O O16 1 0.3584 0.6514 0.5098 1\n O O17 1 0.8266 0.8246 0.4971 1\n O O18 1 0.8275 0.3246 0.9980 1\n O O19 1 0.7183 0.6595 0.0185 1\n O O20 1 0.8590 0.8002 0.0185 1\n O O21 1 0.2817 0.3002 0.9412 1\n O O22 1 0.6659 0.1590 0.9970 1\n O O23 1 0.6620 0.6590 0.4931 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Mn3Ga2O14\n_chemical_formula_sum \"Sr4 Mn3 Ga2 O14\"\n_cell_length_a 13.0290\n_cell_length_b 13.0290\n_cell_length_c 13.0290\n_cell_angle_alpha 156.5085\n_cell_angle_beta 155.8734\n_cell_angle_gamma 33.9255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3305 0.8404 0.4853 1.0000\n Sr Sr2 1.0000 0.6695 0.1548 0.5099 1.0000\n Sr Sr3 1.0000 0.8551 0.3404 0.5099 1.0000\n Sr Sr4 1.0000 0.1449 0.6548 0.4853 1.0000\n Mn Mn1 1.0000 0.5680 0.5701 0.9869 1.0000\n Mn Mn2 1.0000 0.0832 0.0701 0.0021 1.0000\n Mn Mn3 1.0000 0.4320 0.4189 0.0021 1.0000\n Ga Ga1 1.0000 0.6809 0.7915 0.9724 1.0000\n Ga Ga2 1.0000 0.3191 0.2915 0.1107 1.0000\n O O1 1.0000 0.1725 0.1705 0.4971 1.0000\n O O2 1.0000 0.6416 0.1514 0.2930 1.0000\n O O3 1.0000 0.1734 0.6705 0.9980 1.0000\n O O4 1.0000 0.1410 0.1595 0.9412 1.0000\n O O5 1.0000 0.3341 0.3311 0.4931 1.0000\n O O6 1.0000 0.3380 0.8311 0.9970 1.0000\n O O7 1.0000 0.3584 0.6514 0.5098 1.0000\n O O8 1.0000 0.8266 0.8246 0.4971 1.0000\n O O9 1.0000 0.8275 0.3246 0.9980 1.0000\n O O10 1.0000 0.7183 0.6595 0.0185 1.0000\n O O11 1.0000 0.8590 0.8002 0.0185 1.0000\n O O12 1.0000 0.2817 0.3002 0.9412 1.0000\n O O13 1.0000 0.6659 0.1590 0.9970 1.0000\n O O14 1.0000 0.6620 0.6590 0.4931 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zn2TeWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4519\n_cell_length_b 5.7280\n_cell_length_c 7.1498\n_cell_angle_alpha 109.5794\n_cell_angle_beta 91.7213\n_cell_angle_gamma 109.4074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2TeWO6\n_chemical_formula_sum 'Zn2 Te1 W1 O6'\n_cell_volume 195.8830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4352 0.6398 0.9977 1\n Zn Zn1 1 0.7481 0.4928 0.3209 1\n Te Te2 1 0.4998 0.1011 0.6119 1\n W W3 1 0.0102 0.0107 0.9502 1\n O O4 1 0.7707 0.9399 0.1184 1\n O O5 1 0.1610 0.9645 0.6835 1\n O O6 1 0.2007 0.8282 0.0033 1\n O O7 1 0.2107 0.3555 0.0882 1\n O O8 1 0.5810 0.4613 0.7648 1\n O O9 1 0.7239 0.0297 0.7779 1\n", + "output": "data_image0\n_chemical_formula_structural Zn2TeWO5\n_chemical_formula_sum \"Zn2 Te1 W1 O5\"\n_cell_length_a 5.4519\n_cell_length_b 5.7280\n_cell_length_c 7.1498\n_cell_angle_alpha 109.5794\n_cell_angle_beta 91.7213\n_cell_angle_gamma 109.4074\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4352 0.6398 0.9977 1.0000\n Zn Zn2 1.0000 0.7481 0.4928 0.3209 1.0000\n Te Te1 1.0000 0.4998 0.1011 0.6119 1.0000\n W W1 1.0000 0.0102 0.0107 0.9502 1.0000\n O O1 1.0000 0.1610 0.9645 0.6835 1.0000\n O O2 1.0000 0.2007 0.8282 0.0033 1.0000\n O O3 1.0000 0.2107 0.3555 0.0882 1.0000\n O O4 1.0000 0.5810 0.4613 0.7648 1.0000\n O O5 1.0000 0.7239 0.0297 0.7779 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgCr2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0527\n_cell_length_b 5.0527\n_cell_length_c 9.8292\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 146.3335\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCr2O4\n_chemical_formula_sum 'Mg2 Cr4 O8'\n_cell_volume 139.1100\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6092 0.3908 0.7500 1\n Mg Mg1 1 0.3908 0.6092 0.2500 1\n Cr Cr2 1 0.1332 0.8668 0.0717 1\n Cr Cr3 1 0.8668 0.1332 0.9283 1\n Cr Cr4 1 0.1332 0.8668 0.4283 1\n Cr Cr5 1 0.8668 0.1332 0.5717 1\n O O6 1 0.7703 0.2297 0.3864 1\n O O7 1 0.2297 0.7703 0.6136 1\n O O8 1 0.2297 0.7703 0.8864 1\n O O9 1 0.7703 0.2297 0.1136 1\n O O10 1 0.0367 0.9633 0.2500 1\n O O11 1 0.9633 0.0367 0.7500 1\n O O12 1 0.5000 0.5000 0.0000 1\n O O13 1 0.5000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Cr4O7\n_chemical_formula_sum \"Mg2 Cr4 O7\"\n_cell_length_a 5.0527\n_cell_length_b 5.0527\n_cell_length_c 9.8292\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 146.3335\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6092 0.3908 0.7500 1.0000\n Mg Mg2 1.0000 0.3908 0.6092 0.2500 1.0000\n Cr Cr1 1.0000 0.1332 0.8668 0.0717 1.0000\n Cr Cr2 1.0000 0.8668 0.1332 0.9283 1.0000\n Cr Cr3 1.0000 0.1332 0.8668 0.4283 1.0000\n Cr Cr4 1.0000 0.8668 0.1332 0.5717 1.0000\n O O1 1.0000 0.7703 0.2297 0.3864 1.0000\n O O2 1.0000 0.2297 0.7703 0.6136 1.0000\n O O3 1.0000 0.2297 0.7703 0.8864 1.0000\n O O4 1.0000 0.0367 0.9633 0.2500 1.0000\n O O5 1.0000 0.9633 0.0367 0.7500 1.0000\n O O6 1.0000 0.5000 0.5000 0.0000 1.0000\n O O7 1.0000 0.5000 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8886\n_cell_length_b 6.6955\n_cell_length_c 12.1339\n_cell_angle_alpha 89.8223\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu8 Mo8 O32'\n_cell_volume 722.1221\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.8398 0.2158 0.8795 1\n Cu Cu1 1 0.9548 0.6272 0.6142 1\n Cu Cu2 1 0.0452 0.3728 0.3858 1\n Cu Cu3 1 0.1602 0.7842 0.1205 1\n Cu Cu4 1 0.6602 0.2158 0.3795 1\n Cu Cu5 1 0.5452 0.6272 0.1142 1\n Cu Cu6 1 0.3398 0.7842 0.6205 1\n Cu Cu7 1 0.4548 0.3728 0.8858 1\n Mo Mo8 1 0.5502 0.8951 0.8572 1\n Mo Mo9 1 0.9498 0.8951 0.3572 1\n Mo Mo10 1 0.9022 0.4041 0.1409 1\n Mo Mo11 1 0.0502 0.1049 0.6428 1\n Mo Mo12 1 0.0978 0.5959 0.8591 1\n Mo Mo13 1 0.4022 0.5959 0.3591 1\n Mo Mo14 1 0.5978 0.4041 0.6409 1\n Mo Mo15 1 0.4498 0.1049 0.1428 1\n O O16 1 0.7546 0.9591 0.3757 1\n O O17 1 0.0018 0.3503 0.5851 1\n O O18 1 0.3782 0.7930 0.4556 1\n O O19 1 0.8782 0.2070 0.0444 1\n O O20 1 0.7454 0.9591 0.8757 1\n O O21 1 0.2454 0.0409 0.6243 1\n O O22 1 0.9260 0.9103 0.5914 1\n O O23 1 0.0879 0.5142 0.1263 1\n O O24 1 0.4121 0.5142 0.6263 1\n O O25 1 0.1264 0.6854 0.7148 1\n O O26 1 0.6264 0.3146 0.7852 1\n O O27 1 0.9121 0.4858 0.8737 1\n O O28 1 0.0740 0.0897 0.4086 1\n O O29 1 0.4850 0.1265 0.2863 1\n O O30 1 0.7387 0.5840 0.6115 1\n O O31 1 0.7613 0.5840 0.1115 1\n O O32 1 0.9850 0.8735 0.2137 1\n O O33 1 0.5879 0.4858 0.3737 1\n O O34 1 0.5150 0.8735 0.7137 1\n O O35 1 0.6218 0.2070 0.5444 1\n O O36 1 0.4982 0.3503 0.0851 1\n O O37 1 0.8736 0.3146 0.2852 1\n O O38 1 0.2546 0.0409 0.1243 1\n O O39 1 0.5740 0.9103 0.0914 1\n O O40 1 0.1218 0.7930 0.9556 1\n O O41 1 0.2387 0.4160 0.8885 1\n O O42 1 0.9982 0.6497 0.4149 1\n O O43 1 0.5018 0.6497 0.9149 1\n O O44 1 0.4260 0.0897 0.9086 1\n O O45 1 0.2613 0.4160 0.3885 1\n O O46 1 0.3736 0.6854 0.2148 1\n O O47 1 0.0150 0.1265 0.7863 1\n", + "output": "data_image0\n_chemical_formula_structural Cu8Mo7O32\n_chemical_formula_sum \"Cu8 Mo7 O32\"\n_cell_length_a 8.8886\n_cell_length_b 6.6955\n_cell_length_c 12.1339\n_cell_angle_alpha 89.8223\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.8398 0.2158 0.8795 1.0000\n Cu Cu2 1.0000 0.9548 0.6272 0.6142 1.0000\n Cu Cu3 1.0000 0.0452 0.3728 0.3858 1.0000\n Cu Cu4 1.0000 0.1602 0.7842 0.1205 1.0000\n Cu Cu5 1.0000 0.6602 0.2158 0.3795 1.0000\n Cu Cu6 1.0000 0.5452 0.6272 0.1142 1.0000\n Cu Cu7 1.0000 0.3398 0.7842 0.6205 1.0000\n Cu Cu8 1.0000 0.4548 0.3728 0.8858 1.0000\n Mo Mo1 1.0000 0.5502 0.8951 0.8572 1.0000\n Mo Mo2 1.0000 0.9498 0.8951 0.3572 1.0000\n Mo Mo3 1.0000 0.9022 0.4041 0.1409 1.0000\n Mo Mo4 1.0000 0.0502 0.1049 0.6428 1.0000\n Mo Mo5 1.0000 0.0978 0.5959 0.8591 1.0000\n Mo Mo6 1.0000 0.5978 0.4041 0.6409 1.0000\n Mo Mo7 1.0000 0.4498 0.1049 0.1428 1.0000\n O O1 1.0000 0.7546 0.9591 0.3757 1.0000\n O O2 1.0000 0.0018 0.3503 0.5851 1.0000\n O O3 1.0000 0.3782 0.7930 0.4556 1.0000\n O O4 1.0000 0.8782 0.2070 0.0444 1.0000\n O O5 1.0000 0.7454 0.9591 0.8757 1.0000\n O O6 1.0000 0.2454 0.0409 0.6243 1.0000\n O O7 1.0000 0.9260 0.9103 0.5914 1.0000\n O O8 1.0000 0.0879 0.5142 0.1263 1.0000\n O O9 1.0000 0.4121 0.5142 0.6263 1.0000\n O O10 1.0000 0.1264 0.6854 0.7148 1.0000\n O O11 1.0000 0.6264 0.3146 0.7852 1.0000\n O O12 1.0000 0.9121 0.4858 0.8737 1.0000\n O O13 1.0000 0.0740 0.0897 0.4086 1.0000\n O O14 1.0000 0.4850 0.1265 0.2863 1.0000\n O O15 1.0000 0.7387 0.5840 0.6115 1.0000\n O O16 1.0000 0.7613 0.5840 0.1115 1.0000\n O O17 1.0000 0.9850 0.8735 0.2137 1.0000\n O O18 1.0000 0.5879 0.4858 0.3737 1.0000\n O O19 1.0000 0.5150 0.8735 0.7137 1.0000\n O O20 1.0000 0.6218 0.2070 0.5444 1.0000\n O O21 1.0000 0.4982 0.3503 0.0851 1.0000\n O O22 1.0000 0.8736 0.3146 0.2852 1.0000\n O O23 1.0000 0.2546 0.0409 0.1243 1.0000\n O O24 1.0000 0.5740 0.9103 0.0914 1.0000\n O O25 1.0000 0.1218 0.7930 0.9556 1.0000\n O O26 1.0000 0.2387 0.4160 0.8885 1.0000\n O O27 1.0000 0.9982 0.6497 0.4149 1.0000\n O O28 1.0000 0.5018 0.6497 0.9149 1.0000\n O O29 1.0000 0.4260 0.0897 0.9086 1.0000\n O O30 1.0000 0.2613 0.4160 0.3885 1.0000\n O O31 1.0000 0.3736 0.6854 0.2148 1.0000\n O O32 1.0000 0.0150 0.1265 0.7863 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaAlCu4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9845\n_cell_length_b 5.9845\n_cell_length_c 9.9190\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAlCu4O7\n_chemical_formula_sum 'Ba2 Al2 Cu8 O14'\n_cell_volume 307.6491\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.5028 1\n Ba Ba1 1 0.3333 0.6667 0.0028 1\n Al Al2 1 0.6667 0.3333 0.8811 1\n Al Al3 1 0.3333 0.6667 0.3811 1\n Cu Cu4 1 0.8227 0.1773 0.1911 1\n Cu Cu5 1 0.6453 0.8227 0.6911 1\n Cu Cu6 1 0.1773 0.3547 0.6911 1\n Cu Cu7 1 0.8227 0.6453 0.1911 1\n Cu Cu8 1 0.3547 0.1773 0.1911 1\n Cu Cu9 1 0.1773 0.8227 0.6911 1\n Cu Cu10 1 0.0000 0.0000 0.4409 1\n Cu Cu11 1 0.0000 0.0000 0.9409 1\n O O12 1 0.8202 0.1798 0.9943 1\n O O13 1 0.6404 0.8202 0.4943 1\n O O14 1 0.1798 0.3596 0.4943 1\n O O15 1 0.8202 0.6404 0.9943 1\n O O16 1 0.3596 0.1798 0.9943 1\n O O17 1 0.1798 0.8202 0.4943 1\n O O18 1 0.0000 0.0000 0.7470 1\n O O19 1 0.0000 0.0000 0.2470 1\n O O20 1 0.4850 0.5150 0.2688 1\n O O21 1 0.9700 0.4850 0.7688 1\n O O22 1 0.5150 0.0300 0.7688 1\n O O23 1 0.4850 0.9700 0.2688 1\n O O24 1 0.5150 0.4850 0.7688 1\n O O25 1 0.0300 0.5150 0.2688 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2AlCu8O14\n_chemical_formula_sum \"Ba2 Al1 Cu8 O14\"\n_cell_length_a 5.9845\n_cell_length_b 5.9845\n_cell_length_c 9.9190\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.5028 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.0028 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.3811 1.0000\n Cu Cu1 1.0000 0.8227 0.1773 0.1911 1.0000\n Cu Cu2 1.0000 0.6453 0.8227 0.6911 1.0000\n Cu Cu3 1.0000 0.1773 0.3547 0.6911 1.0000\n Cu Cu4 1.0000 0.8227 0.6453 0.1911 1.0000\n Cu Cu5 1.0000 0.3547 0.1773 0.1911 1.0000\n Cu Cu6 1.0000 0.1773 0.8227 0.6911 1.0000\n Cu Cu7 1.0000 0.0000 0.0000 0.4409 1.0000\n Cu Cu8 1.0000 0.0000 0.0000 0.9409 1.0000\n O O1 1.0000 0.8202 0.1798 0.9943 1.0000\n O O2 1.0000 0.6404 0.8202 0.4943 1.0000\n O O3 1.0000 0.1798 0.3596 0.4943 1.0000\n O O4 1.0000 0.8202 0.6404 0.9943 1.0000\n O O5 1.0000 0.3596 0.1798 0.9943 1.0000\n O O6 1.0000 0.1798 0.8202 0.4943 1.0000\n O O7 1.0000 0.0000 0.0000 0.7470 1.0000\n O O8 1.0000 0.0000 0.0000 0.2470 1.0000\n O O9 1.0000 0.4850 0.5150 0.2688 1.0000\n O O10 1.0000 0.9700 0.4850 0.7688 1.0000\n O O11 1.0000 0.5150 0.0300 0.7688 1.0000\n O O12 1.0000 0.4850 0.9700 0.2688 1.0000\n O O13 1.0000 0.5150 0.4850 0.7688 1.0000\n O O14 1.0000 0.0300 0.5150 0.2688 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AlSb3Se2ClO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9430\n_cell_length_b 8.0050\n_cell_length_c 9.4024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb3Se2ClO8\n_chemical_formula_sum 'Al2 Sb6 Se4 Cl2 O16'\n_cell_volume 522.5733\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6676 0.5000 0.5000 1\n Al Al1 1 0.3315 0.0000 0.0000 1\n Sb Sb2 1 0.0020 0.2429 0.7547 1\n Sb Sb3 1 0.0020 0.2429 0.2453 1\n Sb Sb4 1 0.0020 0.7571 0.7547 1\n Sb Sb5 1 0.8659 0.0000 0.0000 1\n Sb Sb6 1 0.1094 0.5000 0.5000 1\n Sb Sb7 1 0.0020 0.7571 0.2453 1\n Se Se8 1 0.5546 0.0000 0.6877 1\n Se Se9 1 0.4461 0.5000 0.8120 1\n Se Se10 1 0.5546 0.0000 0.3123 1\n Se Se11 1 0.4461 0.5000 0.1880 1\n Cl Cl12 1 0.9139 0.5000 0.0000 1\n Cl Cl13 1 0.0867 0.0000 0.5000 1\n O O14 1 0.8606 0.5000 0.6377 1\n O O15 1 0.4676 0.5000 0.6261 1\n O O16 1 0.5345 0.0000 0.1247 1\n O O17 1 0.7033 0.1697 0.6679 1\n O O18 1 0.2975 0.3296 0.1680 1\n O O19 1 0.2975 0.6704 0.1680 1\n O O20 1 0.1440 0.0000 0.8596 1\n O O21 1 0.7033 0.8303 0.6679 1\n O O22 1 0.7033 0.8303 0.3321 1\n O O23 1 0.2975 0.6704 0.8320 1\n O O24 1 0.8606 0.5000 0.3623 1\n O O25 1 0.1440 0.0000 0.1404 1\n O O26 1 0.2975 0.3296 0.8320 1\n O O27 1 0.7033 0.1697 0.3321 1\n O O28 1 0.5345 0.0000 0.8753 1\n O O29 1 0.4676 0.5000 0.3739 1\n", + "output": "data_image0\n_chemical_formula_structural Al2Sb6Se4Cl2O15\n_chemical_formula_sum \"Al2 Sb6 Se4 Cl2 O15\"\n_cell_length_a 6.9430\n_cell_length_b 8.0050\n_cell_length_c 9.4024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6676 0.5000 0.5000 1.0000\n Al Al2 1.0000 0.3315 0.0000 0.0000 1.0000\n Sb Sb1 1.0000 0.0020 0.2429 0.7547 1.0000\n Sb Sb2 1.0000 0.0020 0.2429 0.2453 1.0000\n Sb Sb3 1.0000 0.0020 0.7571 0.7547 1.0000\n Sb Sb4 1.0000 0.8659 0.0000 0.0000 1.0000\n Sb Sb5 1.0000 0.1094 0.5000 0.5000 1.0000\n Sb Sb6 1.0000 0.0020 0.7571 0.2453 1.0000\n Se Se1 1.0000 0.5546 0.0000 0.6877 1.0000\n Se Se2 1.0000 0.4461 0.5000 0.8120 1.0000\n Se Se3 1.0000 0.5546 0.0000 0.3123 1.0000\n Se Se4 1.0000 0.4461 0.5000 0.1880 1.0000\n Cl Cl1 1.0000 0.9139 0.5000 0.0000 1.0000\n Cl Cl2 1.0000 0.0867 0.0000 0.5000 1.0000\n O O1 1.0000 0.8606 0.5000 0.6377 1.0000\n O O2 1.0000 0.5345 0.0000 0.1247 1.0000\n O O3 1.0000 0.7033 0.1697 0.6679 1.0000\n O O4 1.0000 0.2975 0.3296 0.1680 1.0000\n O O5 1.0000 0.2975 0.6704 0.1680 1.0000\n O O6 1.0000 0.1440 0.0000 0.8596 1.0000\n O O7 1.0000 0.7033 0.8303 0.6679 1.0000\n O O8 1.0000 0.7033 0.8303 0.3321 1.0000\n O O9 1.0000 0.2975 0.6704 0.8320 1.0000\n O O10 1.0000 0.8606 0.5000 0.3623 1.0000\n O O11 1.0000 0.1440 0.0000 0.1404 1.0000\n O O12 1.0000 0.2975 0.3296 0.8320 1.0000\n O O13 1.0000 0.7033 0.1697 0.3321 1.0000\n O O14 1.0000 0.5345 0.0000 0.8753 1.0000\n O O15 1.0000 0.4676 0.5000 0.3738 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2Y2Ni2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6271\n_cell_length_b 12.6271\n_cell_length_c 12.6271\n_cell_angle_alpha 154.7997\n_cell_angle_beta 154.6955\n_cell_angle_gamma 36.0140\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Y2Ni2O7\n_chemical_formula_sum 'Sr4 Y4 Ni4 O14'\n_cell_volume 365.9457\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.8523 0.8355 0.9651 1\n Sr Sr1 1 0.1477 0.1128 0.9832 1\n Sr Sr2 1 0.6296 0.6128 0.9651 1\n Sr Sr3 1 0.3704 0.3355 0.9832 1\n Y Y4 1 0.5000 0.4719 0.9719 1\n Y Y5 1 0.0000 0.9719 0.9719 1\n Y Y6 1 0.2043 0.7676 0.4720 1\n Y Y7 1 0.7957 0.2676 0.5633 1\n Ni Ni8 1 0.9229 0.3928 0.4699 1\n Ni Ni9 1 0.0771 0.5470 0.4699 1\n Ni Ni10 1 0.5771 0.0470 0.4699 1\n Ni Ni11 1 0.4229 0.8928 0.4699 1\n O O12 1 0.8196 0.6686 0.9882 1\n O O13 1 0.1804 0.1686 0.8491 1\n O O14 1 0.7022 0.6712 0.4924 1\n O O15 1 0.2978 0.7902 0.9690 1\n O O16 1 0.3212 0.2902 0.4924 1\n O O17 1 0.6788 0.1712 0.9690 1\n O O18 1 0.1774 0.1464 0.4477 1\n O O19 1 0.8226 0.2703 0.9690 1\n O O20 1 0.8012 0.7703 0.4477 1\n O O21 1 0.1988 0.6464 0.9690 1\n O O22 1 0.3614 0.7898 0.4772 1\n O O23 1 0.6386 0.1157 0.4284 1\n O O24 1 0.1873 0.6157 0.4772 1\n O O25 1 0.8127 0.2898 0.4284 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Y3Ni4O14\n_chemical_formula_sum \"Sr4 Y3 Ni4 O14\"\n_cell_length_a 12.6271\n_cell_length_b 12.6271\n_cell_length_c 12.6271\n_cell_angle_alpha 154.7997\n_cell_angle_beta 154.6955\n_cell_angle_gamma 36.0140\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.8523 0.8355 0.9651 1.0000\n Sr Sr2 1.0000 0.1477 0.1128 0.9832 1.0000\n Sr Sr3 1.0000 0.6296 0.6128 0.9651 1.0000\n Sr Sr4 1.0000 0.3704 0.3355 0.9832 1.0000\n Y Y1 1.0000 0.5000 0.4719 0.9719 1.0000\n Y Y2 1.0000 0.0000 0.9719 0.9719 1.0000\n Y Y3 1.0000 0.2043 0.7676 0.4720 1.0000\n Ni Ni1 1.0000 0.9229 0.3928 0.4699 1.0000\n Ni Ni2 1.0000 0.0771 0.5470 0.4699 1.0000\n Ni Ni3 1.0000 0.5771 0.0470 0.4699 1.0000\n Ni Ni4 1.0000 0.4229 0.8928 0.4699 1.0000\n O O1 1.0000 0.8196 0.6686 0.9882 1.0000\n O O2 1.0000 0.1804 0.1686 0.8491 1.0000\n O O3 1.0000 0.7022 0.6712 0.4924 1.0000\n O O4 1.0000 0.2978 0.7902 0.9690 1.0000\n O O5 1.0000 0.3212 0.2902 0.4924 1.0000\n O O6 1.0000 0.6788 0.1712 0.9690 1.0000\n O O7 1.0000 0.1774 0.1464 0.4477 1.0000\n O O8 1.0000 0.8226 0.2703 0.9690 1.0000\n O O9 1.0000 0.8012 0.7703 0.4477 1.0000\n O O10 1.0000 0.1988 0.6464 0.9690 1.0000\n O O11 1.0000 0.3614 0.7898 0.4772 1.0000\n O O12 1.0000 0.6386 0.1157 0.4284 1.0000\n O O13 1.0000 0.1873 0.6157 0.4772 1.0000\n O O14 1.0000 0.8127 0.2898 0.4284 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 39 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti3AlO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9506\n_cell_length_b 5.9506\n_cell_length_c 14.5379\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3AlO6\n_chemical_formula_sum 'Ti12 Al4 O24'\n_cell_volume 445.8203\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1589 0.8411 0.6630 1\n Ti Ti1 1 0.8411 0.1589 0.3370 1\n Ti Ti2 1 0.5000 0.5000 0.0000 1\n Ti Ti3 1 0.1589 0.3178 0.6630 1\n Ti Ti4 1 0.8411 0.6822 0.3370 1\n Ti Ti5 1 0.5000 0.0000 0.0000 1\n Ti Ti6 1 0.0000 0.0000 0.5000 1\n Ti Ti7 1 0.6667 0.3333 0.1799 1\n Ti Ti8 1 0.3333 0.6667 0.8201 1\n Ti Ti9 1 0.6822 0.8411 0.6630 1\n Ti Ti10 1 0.3178 0.1589 0.3370 1\n Ti Ti11 1 0.0000 0.5000 0.0000 1\n Al Al12 1 0.3333 0.6667 0.4593 1\n Al Al13 1 0.0000 0.0000 0.1246 1\n Al Al14 1 0.6667 0.3333 0.5407 1\n Al Al15 1 0.0000 0.0000 0.8754 1\n O O16 1 0.3333 0.6667 0.5821 1\n O O17 1 0.0000 0.0000 0.2470 1\n O O18 1 0.6667 0.3333 0.9352 1\n O O19 1 0.3401 0.1700 0.5801 1\n O O20 1 0.9611 0.4805 0.2600 1\n O O21 1 0.6661 0.8330 0.9153 1\n O O22 1 0.8300 0.1700 0.5801 1\n O O23 1 0.5195 0.4805 0.2600 1\n O O24 1 0.1670 0.8330 0.9153 1\n O O25 1 0.8300 0.6599 0.5801 1\n O O26 1 0.5195 0.0389 0.2600 1\n O O27 1 0.1670 0.3339 0.9153 1\n O O28 1 0.6599 0.8300 0.4199 1\n O O29 1 0.3339 0.1670 0.0847 1\n O O30 1 0.0389 0.5195 0.7400 1\n O O31 1 0.6667 0.3333 0.4179 1\n O O32 1 0.3333 0.6667 0.0649 1\n O O33 1 0.0000 0.0000 0.7530 1\n O O34 1 0.1700 0.8300 0.4199 1\n O O35 1 0.8330 0.1670 0.0847 1\n O O36 1 0.4805 0.5195 0.7400 1\n O O37 1 0.1700 0.3401 0.4199 1\n O O38 1 0.8330 0.6661 0.0847 1\n O O39 1 0.4805 0.9611 0.7400 1\n", + "output": "data_image0\n_chemical_formula_structural Ti12Al4O23\n_chemical_formula_sum \"Ti12 Al4 O23\"\n_cell_length_a 5.9506\n_cell_length_b 5.9506\n_cell_length_c 14.5379\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1589 0.8411 0.6630 1.0000\n Ti Ti2 1.0000 0.8411 0.1589 0.3370 1.0000\n Ti Ti3 1.0000 0.5000 0.5000 0.0000 1.0000\n Ti Ti4 1.0000 0.1589 0.3178 0.6630 1.0000\n Ti Ti5 1.0000 0.8411 0.6822 0.3370 1.0000\n Ti Ti6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ti Ti7 1.0000 0.0000 0.0000 0.5000 1.0000\n Ti Ti8 1.0000 0.6667 0.3333 0.1799 1.0000\n Ti Ti9 1.0000 0.3333 0.6667 0.8201 1.0000\n Ti Ti10 1.0000 0.6822 0.8411 0.6630 1.0000\n Ti Ti11 1.0000 0.3178 0.1589 0.3370 1.0000\n Ti Ti12 1.0000 0.0000 0.5000 0.0000 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.4593 1.0000\n Al Al2 1.0000 0.0000 0.0000 0.1246 1.0000\n Al Al3 1.0000 0.6667 0.3333 0.5407 1.0000\n Al Al4 1.0000 0.0000 0.0000 0.8754 1.0000\n O O1 1.0000 0.3333 0.6667 0.5821 1.0000\n O O2 1.0000 0.0000 0.0000 0.2470 1.0000\n O O3 1.0000 0.6667 0.3333 0.9352 1.0000\n O O4 1.0000 0.3401 0.1700 0.5801 1.0000\n O O5 1.0000 0.9611 0.4805 0.2600 1.0000\n O O6 1.0000 0.6661 0.8330 0.9153 1.0000\n O O7 1.0000 0.8300 0.1700 0.5801 1.0000\n O O8 1.0000 0.5195 0.4805 0.2600 1.0000\n O O9 1.0000 0.1670 0.8330 0.9153 1.0000\n O O10 1.0000 0.8300 0.6599 0.5801 1.0000\n O O11 1.0000 0.5195 0.0389 0.2600 1.0000\n O O12 1.0000 0.1670 0.3339 0.9153 1.0000\n O O13 1.0000 0.6599 0.8300 0.4199 1.0000\n O O14 1.0000 0.3339 0.1670 0.0847 1.0000\n O O15 1.0000 0.0389 0.5195 0.7400 1.0000\n O O16 1.0000 0.6667 0.3333 0.4179 1.0000\n O O17 1.0000 0.3333 0.6667 0.0649 1.0000\n O O18 1.0000 0.0000 0.0000 0.7530 1.0000\n O O19 1.0000 0.1700 0.8300 0.4199 1.0000\n O O20 1.0000 0.8330 0.1670 0.0847 1.0000\n O O21 1.0000 0.4805 0.5195 0.7400 1.0000\n O O22 1.0000 0.1700 0.3401 0.4199 1.0000\n O O23 1.0000 0.8330 0.6661 0.0847 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K3SbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6683\n_cell_length_b 6.5598\n_cell_length_c 7.3582\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 108.4911\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3SbO4\n_chemical_formula_sum 'K6 Sb2 O8'\n_cell_volume 259.4760\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 -0.0000 0.3795 1\n K K1 1 0.2500 -0.0000 0.6205 1\n K K2 1 0.2500 0.5000 0.3909 1\n K K3 1 0.7500 0.5000 0.6091 1\n K K4 1 0.2500 -0.0000 0.1074 1\n K K5 1 0.7500 -0.0000 0.8926 1\n Sb Sb6 1 0.7500 0.5000 0.1135 1\n Sb Sb7 1 0.2500 0.5000 0.8865 1\n O O8 1 0.9934 0.6677 0.9125 1\n O O9 1 0.5066 0.3323 0.9125 1\n O O10 1 0.5697 0.2920 0.2961 1\n O O11 1 0.9303 0.7080 0.2961 1\n O O12 1 0.4303 0.7080 0.7039 1\n O O13 1 0.0697 0.2920 0.7039 1\n O O14 1 0.0066 0.3323 0.0875 1\n O O15 1 0.4934 0.6677 0.0875 1\n", + "output": "data_image0\n_chemical_formula_structural K5Sb2O8\n_chemical_formula_sum \"K5 Sb2 O8\"\n_cell_length_a 5.6683\n_cell_length_b 6.5598\n_cell_length_c 7.3582\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 108.4911\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.0000 0.3795 1.0000\n K K2 1.0000 0.2500 0.0000 0.6205 1.0000\n K K3 1.0000 0.2500 0.5000 0.3909 1.0000\n K K4 1.0000 0.7500 0.5000 0.6091 1.0000\n K K5 1.0000 0.2500 0.0000 0.1074 1.0000\n Sb Sb1 1.0000 0.7500 0.5000 0.1135 1.0000\n Sb Sb2 1.0000 0.2500 0.5000 0.8865 1.0000\n O O1 1.0000 0.9934 0.6677 0.9125 1.0000\n O O2 1.0000 0.5066 0.3323 0.9125 1.0000\n O O3 1.0000 0.5697 0.2920 0.2961 1.0000\n O O4 1.0000 0.9303 0.7080 0.2961 1.0000\n O O5 1.0000 0.4303 0.7080 0.7039 1.0000\n O O6 1.0000 0.0697 0.2920 0.7039 1.0000\n O O7 1.0000 0.0066 0.3323 0.0875 1.0000\n O O8 1.0000 0.4934 0.6677 0.0875 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0520\n_cell_length_b 7.1962\n_cell_length_c 9.8958\n_cell_angle_alpha 91.8101\n_cell_angle_beta 99.7575\n_cell_angle_gamma 90.0742\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSi2\n_chemical_formula_sum 'Mg8 Si16'\n_cell_volume 424.5239\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7878 0.8816 0.6305 1\n Mg Mg1 1 0.1242 0.6965 0.1211 1\n Mg Mg2 1 0.7249 0.2065 0.4002 1\n Mg Mg3 1 0.3666 0.3953 0.8669 1\n Mg Mg4 1 0.2122 0.1184 0.3695 1\n Mg Mg5 1 0.8758 0.3035 0.8789 1\n Mg Mg6 1 0.2751 0.7935 0.5998 1\n Mg Mg7 1 0.6334 0.6047 0.1331 1\n Si Si8 1 0.9799 0.4828 0.6186 1\n Si Si9 1 0.3251 0.3134 0.1385 1\n Si Si10 1 0.9069 0.8348 0.3536 1\n Si Si11 1 0.5534 0.0099 0.8563 1\n Si Si12 1 0.0201 0.5172 0.3814 1\n Si Si13 1 0.6749 0.6866 0.8615 1\n Si Si14 1 0.0931 0.1652 0.6464 1\n Si Si15 1 0.4466 0.9901 0.1437 1\n Si Si16 1 0.5142 0.8238 0.3658 1\n Si Si17 1 0.1812 0.0040 0.9122 1\n Si Si18 1 0.5877 0.5020 0.6257 1\n Si Si19 1 0.9375 0.3152 0.1613 1\n Si Si20 1 0.4858 0.1762 0.6342 1\n Si Si21 1 0.8188 0.9960 0.0878 1\n Si Si22 1 0.4123 0.4980 0.3743 1\n Si Si23 1 0.0625 0.6848 0.8387 1\n", + "output": "data_image0\n_chemical_formula_structural Mg7Si16\n_chemical_formula_sum \"Mg7 Si16\"\n_cell_length_a 6.0520\n_cell_length_b 7.1962\n_cell_length_c 9.8958\n_cell_angle_alpha 91.8101\n_cell_angle_beta 99.7575\n_cell_angle_gamma 90.0742\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7878 0.8816 0.6305 1.0000\n Mg Mg2 1.0000 0.1242 0.6965 0.1211 1.0000\n Mg Mg3 1.0000 0.7249 0.2065 0.4002 1.0000\n Mg Mg4 1.0000 0.3666 0.3953 0.8669 1.0000\n Mg Mg5 1.0000 0.2122 0.1184 0.3695 1.0000\n Mg Mg6 1.0000 0.8758 0.3035 0.8789 1.0000\n Mg Mg7 1.0000 0.2751 0.7935 0.5998 1.0000\n Si Si1 1.0000 0.9799 0.4828 0.6186 1.0000\n Si Si2 1.0000 0.3251 0.3134 0.1385 1.0000\n Si Si3 1.0000 0.9069 0.8348 0.3536 1.0000\n Si Si4 1.0000 0.5534 0.0099 0.8563 1.0000\n Si Si5 1.0000 0.0201 0.5172 0.3814 1.0000\n Si Si6 1.0000 0.6749 0.6866 0.8615 1.0000\n Si Si7 1.0000 0.0931 0.1652 0.6464 1.0000\n Si Si8 1.0000 0.4466 0.9901 0.1437 1.0000\n Si Si9 1.0000 0.5142 0.8238 0.3658 1.0000\n Si Si10 1.0000 0.1812 0.0040 0.9122 1.0000\n Si Si11 1.0000 0.5877 0.5020 0.6257 1.0000\n Si Si12 1.0000 0.9375 0.3152 0.1613 1.0000\n Si Si13 1.0000 0.4858 0.1762 0.6342 1.0000\n Si Si14 1.0000 0.8188 0.9960 0.0878 1.0000\n Si Si15 1.0000 0.4123 0.4980 0.3743 1.0000\n Si Si16 1.0000 0.0625 0.6848 0.8387 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4679\n_cell_length_b 5.4041\n_cell_length_c 10.2969\n_cell_angle_alpha 99.0838\n_cell_angle_beta 94.8163\n_cell_angle_gamma 109.6626\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSi\n_chemical_formula_sum 'Mg6 Si6'\n_cell_volume 228.6596\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1981 0.8034 0.0788 1\n Mg Mg1 1 0.4306 0.0555 0.7379 1\n Mg Mg2 1 0.0208 0.3934 0.5767 1\n Mg Mg3 1 0.2927 0.9133 0.4110 1\n Mg Mg4 1 0.7359 0.6746 0.8185 1\n Mg Mg5 1 0.9014 0.2670 0.2619 1\n Si Si6 1 0.6723 0.7061 0.2325 1\n Si Si7 1 0.1231 0.4029 0.8499 1\n Si Si8 1 0.8506 0.1261 0.9972 1\n Si Si9 1 0.4567 0.3487 0.0387 1\n Si Si10 1 0.5047 0.4635 0.4111 1\n Si Si11 1 0.8129 0.8456 0.5860 1\n", + "output": "data_image0\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum \"Mg5 Si6\"\n_cell_length_a 4.4679\n_cell_length_b 5.4041\n_cell_length_c 10.2969\n_cell_angle_alpha 99.0838\n_cell_angle_beta 94.8163\n_cell_angle_gamma 109.6626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4306 0.0555 0.7379 1.0000\n Mg Mg2 1.0000 0.0208 0.3934 0.5767 1.0000\n Mg Mg3 1.0000 0.2927 0.9133 0.4110 1.0000\n Mg Mg4 1.0000 0.7359 0.6746 0.8185 1.0000\n Mg Mg5 1.0000 0.9014 0.2670 0.2619 1.0000\n Si Si1 1.0000 0.6723 0.7061 0.2325 1.0000\n Si Si2 1.0000 0.1231 0.4029 0.8499 1.0000\n Si Si3 1.0000 0.8506 0.1261 0.9972 1.0000\n Si Si4 1.0000 0.4567 0.3487 0.0387 1.0000\n Si Si5 1.0000 0.5047 0.4635 0.4111 1.0000\n Si Si6 1.0000 0.8129 0.8456 0.5860 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg4Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0543\n_cell_length_b 6.9989\n_cell_length_c 7.4983\n_cell_angle_alpha 112.6720\n_cell_angle_beta 97.9974\n_cell_angle_gamma 104.1808\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4Si3\n_chemical_formula_sum 'Mg8 Si6'\n_cell_volume 274.3848\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7726 0.6342 0.5310 1\n Mg Mg1 1 0.1057 0.9288 0.0858 1\n Mg Mg2 1 0.7036 0.3583 0.7810 1\n Mg Mg3 1 0.9627 0.0917 0.4900 1\n Mg Mg4 1 0.3819 0.8205 0.4329 1\n Mg Mg5 1 0.8558 0.3142 0.1774 1\n Mg Mg6 1 0.2959 0.4156 0.0140 1\n Mg Mg7 1 0.5598 0.8513 0.9918 1\n Si Si8 1 0.5349 0.1722 0.3618 1\n Si Si9 1 0.1570 0.5763 0.7114 1\n Si Si10 1 0.2430 0.9817 0.7693 1\n Si Si11 1 0.7838 0.6728 0.1818 1\n Si Si12 1 0.2841 0.3987 0.4101 1\n Si Si13 1 0.8593 0.0340 0.8117 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Si5\n_chemical_formula_sum \"Mg8 Si5\"\n_cell_length_a 6.0543\n_cell_length_b 6.9989\n_cell_length_c 7.4983\n_cell_angle_alpha 112.6720\n_cell_angle_beta 97.9974\n_cell_angle_gamma 104.1808\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7726 0.6342 0.5310 1.0000\n Mg Mg2 1.0000 0.1057 0.9288 0.0858 1.0000\n Mg Mg3 1.0000 0.7036 0.3583 0.7810 1.0000\n Mg Mg4 1.0000 0.9627 0.0917 0.4900 1.0000\n Mg Mg5 1.0000 0.3819 0.8205 0.4329 1.0000\n Mg Mg6 1.0000 0.8558 0.3142 0.1774 1.0000\n Mg Mg7 1.0000 0.2959 0.4156 0.0140 1.0000\n Mg Mg8 1.0000 0.5598 0.8513 0.9918 1.0000\n Si Si1 1.0000 0.1570 0.5763 0.7114 1.0000\n Si Si2 1.0000 0.2430 0.9817 0.7693 1.0000\n Si Si3 1.0000 0.7838 0.6728 0.1818 1.0000\n Si Si4 1.0000 0.2841 0.3987 0.4101 1.0000\n Si Si5 1.0000 0.8593 0.0340 0.8117 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg3Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9740\n_cell_length_b 8.5721\n_cell_length_c 6.5422\n_cell_angle_alpha 116.5313\n_cell_angle_beta 91.5648\n_cell_angle_gamma 114.7108\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Si4\n_chemical_formula_sum 'Mg6 Si8'\n_cell_volume 262.6842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7017 0.4856 0.5316 1\n Mg Mg1 1 0.2444 0.6796 0.9204 1\n Mg Mg2 1 0.7145 0.0458 0.2616 1\n Mg Mg3 1 0.9107 0.9435 0.7488 1\n Mg Mg4 1 0.4216 0.4259 0.0749 1\n Mg Mg5 1 0.2178 0.0739 0.2917 1\n Si Si6 1 0.9503 0.6827 0.2990 1\n Si Si7 1 0.4069 0.8528 0.5003 1\n Si Si8 1 0.0230 0.2732 0.7089 1\n Si Si9 1 0.5827 0.2177 0.6739 1\n Si Si10 1 0.7822 0.7273 0.0018 1\n Si Si11 1 0.9068 0.3452 0.1048 1\n Si Si12 1 0.1827 0.4226 0.4480 1\n Si Si13 1 0.4547 0.0709 0.9344 1\n", + "output": "data_image0\n_chemical_formula_structural Mg6Si7\n_chemical_formula_sum \"Mg6 Si7\"\n_cell_length_a 5.9740\n_cell_length_b 8.5721\n_cell_length_c 6.5422\n_cell_angle_alpha 116.5313\n_cell_angle_beta 91.5648\n_cell_angle_gamma 114.7108\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7017 0.4856 0.5316 1.0000\n Mg Mg2 1.0000 0.2444 0.6796 0.9204 1.0000\n Mg Mg3 1.0000 0.7145 0.0458 0.2616 1.0000\n Mg Mg4 1.0000 0.9107 0.9435 0.7488 1.0000\n Mg Mg5 1.0000 0.4216 0.4259 0.0749 1.0000\n Mg Mg6 1.0000 0.2178 0.0739 0.2917 1.0000\n Si Si1 1.0000 0.9503 0.6827 0.2990 1.0000\n Si Si2 1.0000 0.4069 0.8528 0.5003 1.0000\n Si Si3 1.0000 0.0230 0.2732 0.7089 1.0000\n Si Si4 1.0000 0.5827 0.2177 0.6739 1.0000\n Si Si5 1.0000 0.7822 0.7273 0.0018 1.0000\n Si Si6 1.0000 0.9068 0.3452 0.1048 1.0000\n Si Si7 1.0000 0.4547 0.0709 0.9344 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La5Sm3Co7CuO24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6324\n_cell_length_b 7.6590\n_cell_length_c 7.6590\n_cell_angle_alpha 89.8443\n_cell_angle_beta 90.0402\n_cell_angle_gamma 90.0402\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La5Sm3Co7CuO24\n_chemical_formula_sum 'La5 Sm3 Co7 Cu1 O24'\n_cell_volume 447.7134\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2483 0.2487 0.2514 1\n La La1 1 0.2484 0.2491 0.7491 1\n La La2 1 0.2480 0.7508 0.2508 1\n La La3 1 0.2483 0.7514 0.7487 1\n La La4 1 0.7512 0.7508 0.2508 1\n Sm Sm5 1 0.7523 0.2485 0.2516 1\n Sm Sm6 1 0.7521 0.2488 0.7488 1\n Sm Sm7 1 0.7523 0.7516 0.7485 1\n Co Co8 1 0.9986 0.0003 0.9997 1\n Co Co9 1 0.9993 0.0004 0.5004 1\n Co Co10 1 0.9980 0.4994 0.9994 1\n Co Co11 1 0.9986 0.4997 0.5003 1\n Co Co12 1 0.5007 0.0004 0.0000 1\n Co Co13 1 0.5018 0.0008 0.5008 1\n Co Co14 1 0.5007 0.5000 0.5004 1\n Cu Cu15 1 0.5005 0.4997 0.9997 1\n O O16 1 0.2496 0.9999 0.9999 1\n O O17 1 0.2452 0.9998 0.4998 1\n O O18 1 0.2445 0.4993 0.9993 1\n O O19 1 0.2496 0.4999 0.4999 1\n O O20 1 0.7501 0.0030 0.9974 1\n O O21 1 0.7553 0.0026 0.5026 1\n O O22 1 0.7546 0.4985 0.9985 1\n O O23 1 0.7501 0.4974 0.5030 1\n O O24 1 0.9953 0.2451 0.9997 1\n O O25 1 0.9939 0.2499 0.5001 1\n O O26 1 0.9968 0.7547 0.9972 1\n O O27 1 0.9969 0.7501 0.5031 1\n O O28 1 0.5069 0.2474 0.0000 1\n O O29 1 0.5036 0.2532 0.5017 1\n O O30 1 0.5040 0.7526 0.9964 1\n O O31 1 0.5035 0.7473 0.5009 1\n O O32 1 0.9969 0.0031 0.2501 1\n O O33 1 0.9939 0.0001 0.7499 1\n O O34 1 0.9968 0.4972 0.2547 1\n O O35 1 0.9953 0.4997 0.7451 1\n O O36 1 0.5035 0.0009 0.2473 1\n O O37 1 0.5036 0.0017 0.7532 1\n O O38 1 0.5040 0.4964 0.2526 1\n O O39 1 0.5069 0.5000 0.7474 1\n", + "output": "data_image0\n_chemical_formula_structural La5Sm3Co7CuO23\n_chemical_formula_sum \"La5 Sm3 Co7 Cu1 O23\"\n_cell_length_a 7.6324\n_cell_length_b 7.6590\n_cell_length_c 7.6590\n_cell_angle_alpha 89.8443\n_cell_angle_beta 90.0402\n_cell_angle_gamma 90.0402\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2483 0.2487 0.2514 1.0000\n La La2 1.0000 0.2484 0.2491 0.7491 1.0000\n La La3 1.0000 0.2480 0.7508 0.2508 1.0000\n La La4 1.0000 0.2483 0.7514 0.7487 1.0000\n La La5 1.0000 0.7512 0.7508 0.2508 1.0000\n Sm Sm1 1.0000 0.7523 0.2485 0.2516 1.0000\n Sm Sm2 1.0000 0.7521 0.2488 0.7488 1.0000\n Sm Sm3 1.0000 0.7523 0.7516 0.7485 1.0000\n Co Co1 1.0000 0.9986 0.0003 0.9997 1.0000\n Co Co2 1.0000 0.9993 0.0004 0.5004 1.0000\n Co Co3 1.0000 0.9980 0.4994 0.9994 1.0000\n Co Co4 1.0000 0.9986 0.4997 0.5003 1.0000\n Co Co5 1.0000 0.5007 0.0004 0.0000 1.0000\n Co Co6 1.0000 0.5018 0.0008 0.5008 1.0000\n Co Co7 1.0000 0.5007 0.5000 0.5004 1.0000\n Cu Cu1 1.0000 0.5005 0.4997 0.9997 1.0000\n O O1 1.0000 0.2496 0.9999 0.9999 1.0000\n O O2 1.0000 0.2452 0.9998 0.4998 1.0000\n O O3 1.0000 0.2445 0.4993 0.9993 1.0000\n O O4 1.0000 0.2496 0.4999 0.4999 1.0000\n O O5 1.0000 0.7501 0.0030 0.9974 1.0000\n O O6 1.0000 0.7553 0.0026 0.5026 1.0000\n O O7 1.0000 0.7546 0.4985 0.9985 1.0000\n O O8 1.0000 0.9953 0.2451 0.9997 1.0000\n O O9 1.0000 0.9939 0.2499 0.5001 1.0000\n O O10 1.0000 0.9968 0.7547 0.9972 1.0000\n O O11 1.0000 0.9969 0.7501 0.5031 1.0000\n O O12 1.0000 0.5069 0.2474 5e-06 1.0000\n O O13 1.0000 0.5036 0.2532 0.5017 1.0000\n O O14 1.0000 0.5040 0.7526 0.9964 1.0000\n O O15 1.0000 0.5035 0.7473 0.5009 1.0000\n O O16 1.0000 0.9969 0.0031 0.2501 1.0000\n O O17 1.0000 0.9939 0.0001 0.7499 1.0000\n O O18 1.0000 0.9968 0.4972 0.2547 1.0000\n O O19 1.0000 0.9953 0.4997 0.7451 1.0000\n O O20 1.0000 0.5035 0.0009 0.2473 1.0000\n O O21 1.0000 0.5036 0.0017 0.7532 1.0000\n O O22 1.0000 0.5040 0.4964 0.2526 1.0000\n O O23 1.0000 0.5069 0.5000 0.7474 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2Sr6Co3Cu5O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8658\n_cell_length_b 7.8138\n_cell_length_c 7.8879\n_cell_angle_alpha 89.9307\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Sr6Co3Cu5O24\n_chemical_formula_sum 'Ba2 Sr6 Co3 Cu5 O24'\n_cell_volume 484.8053\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2488 0.2488 0.2492 1\n Ba Ba1 1 0.2488 0.7512 0.7508 1\n Sr Sr2 1 0.7512 0.2469 0.2480 1\n Sr Sr3 1 0.7512 0.7524 0.2483 1\n Sr Sr4 1 0.2486 0.7521 0.2486 1\n Sr Sr5 1 0.7512 0.2476 0.7517 1\n Sr Sr6 1 0.7512 0.7531 0.7520 1\n Sr Sr7 1 0.2486 0.2479 0.7514 1\n Co Co8 1 0.5029 0.5000 0.0000 1\n Co Co9 1 0.9970 0.5000 0.5000 1\n Co Co10 1 0.5023 0.5000 0.5000 1\n Cu Cu11 1 0.9999 0.0000 0.0000 1\n Cu Cu12 1 0.0001 0.5000 0.0000 1\n Cu Cu13 1 0.5006 0.0000 0.0000 1\n Cu Cu14 1 0.9992 0.0000 0.5000 1\n Cu Cu15 1 0.5006 0.0000 0.5000 1\n O O16 1 0.9922 0.9952 0.2506 1\n O O17 1 0.9949 0.5031 0.2531 1\n O O18 1 0.5084 0.9950 0.2505 1\n O O19 1 0.5062 0.5016 0.2516 1\n O O20 1 0.9922 0.0048 0.7494 1\n O O21 1 0.9949 0.4969 0.7469 1\n O O22 1 0.5084 0.0050 0.7495 1\n O O23 1 0.5062 0.4984 0.7484 1\n O O24 1 0.7489 0.0000 0.0000 1\n O O25 1 0.7525 0.5000 0.0000 1\n O O26 1 0.2514 0.0000 0.0000 1\n O O27 1 0.2488 0.5000 0.0000 1\n O O28 1 0.7492 0.0000 0.5000 1\n O O29 1 0.7579 0.5000 0.5000 1\n O O30 1 0.2507 0.0000 0.5000 1\n O O31 1 0.2407 0.5000 0.5000 1\n O O32 1 0.9923 0.2504 0.9951 1\n O O33 1 0.9923 0.7496 0.0049 1\n O O34 1 0.5054 0.2608 0.9963 1\n O O35 1 0.5054 0.7392 0.0037 1\n O O36 1 0.9950 0.2535 0.5028 1\n O O37 1 0.9950 0.7465 0.4972 1\n O O38 1 0.5045 0.2627 0.5038 1\n O O39 1 0.5045 0.7372 0.4962 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Sr6Co3Cu5O23\n_chemical_formula_sum \"Ba2 Sr6 Co3 Cu5 O23\"\n_cell_length_a 7.8658\n_cell_length_b 7.8138\n_cell_length_c 7.8879\n_cell_angle_alpha 89.9307\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2488 0.2488 0.2492 1.0000\n Ba Ba2 1.0000 0.2488 0.7512 0.7508 1.0000\n Sr Sr1 1.0000 0.7512 0.2469 0.2480 1.0000\n Sr Sr2 1.0000 0.7512 0.7524 0.2483 1.0000\n Sr Sr3 1.0000 0.2486 0.7521 0.2486 1.0000\n Sr Sr4 1.0000 0.7512 0.2476 0.7517 1.0000\n Sr Sr5 1.0000 0.7512 0.7531 0.7520 1.0000\n Sr Sr6 1.0000 0.2486 0.2479 0.7514 1.0000\n Co Co1 1.0000 0.5029 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.9970 0.5000 0.5000 1.0000\n Co Co3 1.0000 0.5023 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.9999 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.0001 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 0.5006 0.0000 0.0000 1.0000\n Cu Cu4 1.0000 0.9992 0.0000 0.5000 1.0000\n Cu Cu5 1.0000 0.5006 0.0000 0.5000 1.0000\n O O1 1.0000 0.9922 0.9952 0.2506 1.0000\n O O2 1.0000 0.9949 0.5031 0.2531 1.0000\n O O3 1.0000 0.5084 0.9950 0.2505 1.0000\n O O4 1.0000 0.5062 0.5016 0.2516 1.0000\n O O5 1.0000 0.9922 0.0048 0.7494 1.0000\n O O6 1.0000 0.9949 0.4969 0.7469 1.0000\n O O7 1.0000 0.5084 0.0050 0.7495 1.0000\n O O8 1.0000 0.5062 0.4984 0.7484 1.0000\n O O9 1.0000 0.7489 0.0000 0.0000 1.0000\n O O10 1.0000 0.7525 0.5000 0.0000 1.0000\n O O11 1.0000 0.2514 0.0000 0.0000 1.0000\n O O12 1.0000 0.2488 0.5000 0.0000 1.0000\n O O13 1.0000 0.7579 0.5000 0.5000 1.0000\n O O14 1.0000 0.2507 0.0000 0.5000 1.0000\n O O15 1.0000 0.2407 0.5000 0.5000 1.0000\n O O16 1.0000 0.9923 0.2504 0.9951 1.0000\n O O17 1.0000 0.9923 0.7496 0.0049 1.0000\n O O18 1.0000 0.5054 0.2608 0.9963 1.0000\n O O19 1.0000 0.5054 0.7392 0.0037 1.0000\n O O20 1.0000 0.9950 0.2535 0.5028 1.0000\n O O21 1.0000 0.9950 0.7465 0.4972 1.0000\n O O22 1.0000 0.5045 0.2627 0.5038 1.0000\n O O23 1.0000 0.5045 0.7372 0.4962 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr(NiBi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6520\n_cell_length_b 4.6520\n_cell_length_c 10.3494\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(NiBi)2\n_chemical_formula_sum 'Pr2 Ni4 Bi4'\n_cell_volume 223.9700\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.5000 0.2307 1\n Pr Pr1 1 0.5000 0.0000 0.7693 1\n Ni Ni2 1 0.0000 0.0000 0.0000 1\n Ni Ni3 1 0.5000 0.5000 0.0000 1\n Ni Ni4 1 0.0000 0.5000 0.6261 1\n Ni Ni5 1 0.5000 0.0000 0.3739 1\n Bi Bi6 1 0.0000 0.0000 0.5000 1\n Bi Bi7 1 0.5000 0.5000 0.5000 1\n Bi Bi8 1 0.0000 0.5000 0.8750 1\n Bi Bi9 1 0.5000 0.0000 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Pr2Ni4Bi3\n_chemical_formula_sum \"Pr2 Ni4 Bi3\"\n_cell_length_a 4.6520\n_cell_length_b 4.6520\n_cell_length_c 10.3494\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.5000 0.2307 1.0000\n Pr Pr2 1.0000 0.5000 0.0000 0.7693 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.6261 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.3739 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi3 1.0000 0.0000 0.5000 0.8750 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8058\n_cell_length_b 7.8058\n_cell_length_c 13.9920\n_cell_angle_alpha 93.7917\n_cell_angle_beta 93.7917\n_cell_angle_gamma 139.7231\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSe2\n_chemical_formula_sum 'Ce6 Se12'\n_cell_volume 540.8940\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5287 0.0287 0.5000 1\n Ce Ce1 1 0.2787 0.2787 0.0000 1\n Ce Ce2 1 0.9986 0.8514 0.7228 1\n Ce Ce3 1 0.1286 0.2758 0.2772 1\n Ce Ce4 1 0.1014 0.7486 0.2228 1\n Ce Ce5 1 0.5259 0.8786 0.7772 1\n Se Se6 1 0.0959 0.5979 0.6161 1\n Se Se7 1 0.9818 0.4798 0.3839 1\n Se Se8 1 0.8479 0.8459 0.1161 1\n Se Se9 1 0.7298 0.7318 0.8839 1\n Se Se10 1 0.2564 0.0992 0.3973 1\n Se Se11 1 0.7020 0.8591 0.6027 1\n Se Se12 1 0.3492 0.0064 0.8973 1\n Se Se13 1 0.1091 0.4520 0.1027 1\n Se Se14 1 0.5348 0.2571 0.6780 1\n Se Se15 1 0.5791 0.8569 0.3220 1\n Se Se16 1 0.5071 0.2848 0.1780 1\n Se Se17 1 0.1069 0.3291 0.8220 1\n", + "output": "data_image0\n_chemical_formula_structural Ce6Se11\n_chemical_formula_sum \"Ce6 Se11\"\n_cell_length_a 7.8058\n_cell_length_b 7.8058\n_cell_length_c 13.9920\n_cell_angle_alpha 93.7917\n_cell_angle_beta 93.7917\n_cell_angle_gamma 139.7231\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.5287 0.0287 0.5000 1.0000\n Ce Ce2 1.0000 0.2787 0.2787 0.0000 1.0000\n Ce Ce3 1.0000 0.9986 0.8514 0.7228 1.0000\n Ce Ce4 1.0000 0.1286 0.2759 0.2772 1.0000\n Ce Ce5 1.0000 0.1014 0.7486 0.2228 1.0000\n Ce Ce6 1.0000 0.5258 0.8786 0.7772 1.0000\n Se Se1 1.0000 0.0959 0.5979 0.6161 1.0000\n Se Se2 1.0000 0.9818 0.4798 0.3839 1.0000\n Se Se3 1.0000 0.8479 0.8459 0.1161 1.0000\n Se Se4 1.0000 0.7298 0.7318 0.8839 1.0000\n Se Se5 1.0000 0.7020 0.8591 0.6027 1.0000\n Se Se6 1.0000 0.3492 0.0064 0.8973 1.0000\n Se Se7 1.0000 0.1091 0.4520 0.1027 1.0000\n Se Se8 1.0000 0.5348 0.2571 0.6780 1.0000\n Se Se9 1.0000 0.5791 0.8569 0.3220 1.0000\n Se Se10 1.0000 0.5071 0.2848 0.1780 1.0000\n Se Se11 1.0000 0.1069 0.3291 0.8220 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6501\n_cell_length_b 9.6501\n_cell_length_c 19.9054\n_cell_angle_alpha 104.0281\n_cell_angle_beta 104.0281\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSe2\n_chemical_formula_sum 'Ce8 Se16'\n_cell_volume 1741.3394\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.3102 0.4323 0.1204 1\n Ce Ce1 1 0.8103 0.6882 0.1204 1\n Ce Ce2 1 0.4397 0.3177 0.3796 1\n Ce Ce3 1 0.9398 0.0618 0.3796 1\n Ce Ce4 1 0.5677 0.6898 0.8796 1\n Ce Ce5 1 0.3118 0.1897 0.8796 1\n Ce Ce6 1 0.6823 0.5603 0.6204 1\n Ce Ce7 1 0.9382 0.0602 0.6204 1\n Se Se8 1 0.4144 0.3750 0.2500 1\n Se Se9 1 0.8356 0.8750 0.2500 1\n Se Se10 1 0.6250 0.5856 0.7500 1\n Se Se11 1 0.1250 0.1644 0.7500 1\n Se Se12 1 0.5524 0.5524 0.1049 1\n Se Se13 1 0.6976 0.1976 0.3951 1\n Se Se14 1 0.4476 0.4476 0.8951 1\n Se Se15 1 0.8024 0.3024 0.6049 1\n Se Se16 1 0.0685 0.5685 0.1371 1\n Se Se17 1 0.1815 0.1815 0.3629 1\n Se Se18 1 0.4315 0.9315 0.8629 1\n Se Se19 1 0.8185 0.8185 0.6371 1\n Se Se20 1 0.7836 0.7836 -0.0000 1\n Se Se21 1 0.2164 0.2164 0.0000 1\n Se Se22 1 0.0336 0.9664 0.5000 1\n Se Se23 1 0.4664 0.5336 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ce8Se15\n_chemical_formula_sum \"Ce8 Se15\"\n_cell_length_a 9.6501\n_cell_length_b 9.6501\n_cell_length_c 19.9054\n_cell_angle_alpha 104.0281\n_cell_angle_beta 104.0281\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.3102 0.4323 0.1204 1.0000\n Ce Ce2 1.0000 0.8103 0.6882 0.1204 1.0000\n Ce Ce3 1.0000 0.4397 0.3177 0.3796 1.0000\n Ce Ce4 1.0000 0.9398 0.0618 0.3796 1.0000\n Ce Ce5 1.0000 0.5677 0.6898 0.8796 1.0000\n Ce Ce6 1.0000 0.3118 0.1897 0.8796 1.0000\n Ce Ce7 1.0000 0.6823 0.5603 0.6204 1.0000\n Ce Ce8 1.0000 0.9382 0.0602 0.6204 1.0000\n Se Se1 1.0000 0.4144 0.3750 0.2500 1.0000\n Se Se2 1.0000 0.8356 0.8750 0.2500 1.0000\n Se Se3 1.0000 0.6250 0.5856 0.7500 1.0000\n Se Se4 1.0000 0.1250 0.1644 0.7500 1.0000\n Se Se5 1.0000 0.6976 0.1976 0.3951 1.0000\n Se Se6 1.0000 0.4476 0.4476 0.8951 1.0000\n Se Se7 1.0000 0.8024 0.3024 0.6049 1.0000\n Se Se8 1.0000 0.0685 0.5685 0.1371 1.0000\n Se Se9 1.0000 0.1815 0.1815 0.3629 1.0000\n Se Se10 1.0000 0.4315 0.9315 0.8629 1.0000\n Se Se11 1.0000 0.8185 0.8185 0.6371 1.0000\n Se Se12 1.0000 0.7836 0.7836 0.0000 1.0000\n Se Se13 1.0000 0.2164 0.2164 0.0000 1.0000\n Se Se14 1.0000 0.0336 0.9664 0.5000 1.0000\n Se Se15 1.0000 0.4664 0.5336 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Er2Ni2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2584\n_cell_length_b 7.2584\n_cell_length_c 3.6037\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ni2Sn\n_chemical_formula_sum 'Er4 Ni4 Sn2'\n_cell_volume 189.8586\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.6739 0.1739 0.5000 1\n Er Er1 1 0.3261 0.8261 0.5000 1\n Er Er2 1 0.1739 0.3261 0.5000 1\n Er Er3 1 0.8261 0.6739 0.5000 1\n Ni Ni4 1 0.8791 0.3791 0.0000 1\n Ni Ni5 1 0.1209 0.6209 -0.0000 1\n Ni Ni6 1 0.3791 0.1209 0.0000 1\n Ni Ni7 1 0.6209 0.8791 -0.0000 1\n Sn Sn8 1 0.5000 0.5000 -0.0000 1\n Sn Sn9 1 -0.0000 -0.0000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Er4Ni4Sn\n_chemical_formula_sum \"Er4 Ni4 Sn1\"\n_cell_length_a 7.2584\n_cell_length_b 7.2584\n_cell_length_c 3.6037\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.6739 0.1739 0.5000 1.0000\n Er Er2 1.0000 0.3261 0.8261 0.5000 1.0000\n Er Er3 1.0000 0.1739 0.3261 0.5000 1.0000\n Er Er4 1.0000 0.8261 0.6739 0.5000 1.0000\n Ni Ni1 1.0000 0.8791 0.3791 0.0000 1.0000\n Ni Ni2 1.0000 0.1209 0.6209 0.0000 1.0000\n Ni Ni3 1.0000 0.3791 0.1209 0.0000 1.0000\n Ni Ni4 1.0000 0.6209 0.8791 0.0000 1.0000\n Sn Sn1 1.0000 1.0000 1.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1256\n_cell_length_b 16.1392\n_cell_length_c 5.0335\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCd2\n_chemical_formula_sum 'Mg4 Cd8'\n_cell_volume 253.9127\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0576 0.2500 1\n Mg Mg1 1 0.0000 0.4424 0.7500 1\n Mg Mg2 1 0.0000 0.5576 0.2500 1\n Mg Mg3 1 0.5000 0.9424 0.7500 1\n Cd Cd4 1 0.5000 0.3918 0.2500 1\n Cd Cd5 1 -0.0000 0.2210 0.2500 1\n Cd Cd6 1 0.5000 0.2790 0.7500 1\n Cd Cd7 1 -0.0000 0.1082 0.7500 1\n Cd Cd8 1 -0.0000 0.8918 0.2500 1\n Cd Cd9 1 0.5000 0.7210 0.2500 1\n Cd Cd10 1 0.0000 0.7790 0.7500 1\n Cd Cd11 1 0.5000 0.6082 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Cd7\n_chemical_formula_sum \"Mg4 Cd7\"\n_cell_length_a 3.1256\n_cell_length_b 16.1392\n_cell_length_c 5.0335\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0576 0.2500 1.0000\n Mg Mg2 1.0000 0.0000 0.4424 0.7500 1.0000\n Mg Mg3 1.0000 0.0000 0.5576 0.2500 1.0000\n Mg Mg4 1.0000 0.5000 0.9424 0.7500 1.0000\n Cd Cd1 1.0000 0.5000 0.3918 0.2500 1.0000\n Cd Cd2 1.0000 0.0000 0.2210 0.2500 1.0000\n Cd Cd3 1.0000 0.5000 0.2790 0.7500 1.0000\n Cd Cd4 1.0000 0.0000 0.8918 0.2500 1.0000\n Cd Cd5 1.0000 0.5000 0.7210 0.2500 1.0000\n Cd Cd6 1.0000 0.0000 0.7790 0.7500 1.0000\n Cd Cd7 1.0000 0.5000 0.6082 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm2CdGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4208\n_cell_length_b 7.4208\n_cell_length_c 4.2744\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2CdGe2\n_chemical_formula_sum 'Sm4 Cd2 Ge4'\n_cell_volume 235.3831\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.6794 0.1794 0.5000 1\n Sm Sm1 1 0.3206 0.8206 0.5000 1\n Sm Sm2 1 0.1794 0.3206 0.5000 1\n Sm Sm3 1 0.8206 0.6794 0.5000 1\n Cd Cd4 1 0.5000 0.5000 0.0000 1\n Cd Cd5 1 -0.0000 -0.0000 0.0000 1\n Ge Ge6 1 0.1196 0.6196 0.0000 1\n Ge Ge7 1 0.8804 0.3804 -0.0000 1\n Ge Ge8 1 0.6196 0.8804 0.0000 1\n Ge Ge9 1 0.3804 0.1196 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Sm4CdGe4\n_chemical_formula_sum \"Sm4 Cd1 Ge4\"\n_cell_length_a 7.4208\n_cell_length_b 7.4208\n_cell_length_c 4.2744\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.6794 0.1794 0.5000 1.0000\n Sm Sm2 1.0000 0.3206 0.8206 0.5000 1.0000\n Sm Sm3 1.0000 0.1794 0.3206 0.5000 1.0000\n Sm Sm4 1.0000 0.8206 0.6794 0.5000 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge1 1.0000 0.1196 0.6196 0.0000 1.0000\n Ge Ge2 1.0000 0.8804 0.3804 0.0000 1.0000\n Ge Ge3 1.0000 0.6196 0.8804 0.0000 1.0000\n Ge Ge4 1.0000 0.3804 0.1196 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7338\n_cell_length_b 7.6759\n_cell_length_c 7.9628\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSnPd\n_chemical_formula_sum 'La4 Sn4 Pd4'\n_cell_volume 289.3391\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.7500 0.4843 0.2000 1\n La La1 1 0.7500 0.9843 0.3000 1\n La La2 1 0.2500 0.5157 0.8000 1\n La La3 1 0.2500 0.0157 0.7000 1\n Sn Sn4 1 0.7500 0.3162 0.5860 1\n Sn Sn5 1 0.7500 0.8162 0.9140 1\n Sn Sn6 1 0.2500 0.6838 0.4140 1\n Sn Sn7 1 0.2500 0.1838 0.0860 1\n Pd Pd8 1 0.7500 0.2024 0.9138 1\n Pd Pd9 1 0.7500 0.7024 0.5862 1\n Pd Pd10 1 0.2500 0.7976 0.0862 1\n Pd Pd11 1 0.2500 0.2976 0.4138 1\n", + "output": "data_image0\n_chemical_formula_structural La4Sn4Pd3\n_chemical_formula_sum \"La4 Sn4 Pd3\"\n_cell_length_a 4.7338\n_cell_length_b 7.6759\n_cell_length_c 7.9628\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7500 0.4843 0.2000 1.0000\n La La2 1.0000 0.7500 0.9843 0.3000 1.0000\n La La3 1.0000 0.2500 0.5157 0.8000 1.0000\n La La4 1.0000 0.2500 0.0157 0.7000 1.0000\n Sn Sn1 1.0000 0.7500 0.3162 0.5860 1.0000\n Sn Sn2 1.0000 0.7500 0.8162 0.9140 1.0000\n Sn Sn3 1.0000 0.2500 0.6838 0.4140 1.0000\n Sn Sn4 1.0000 0.2500 0.1838 0.0860 1.0000\n Pd Pd1 1.0000 0.7500 0.2024 0.9138 1.0000\n Pd Pd2 1.0000 0.7500 0.7024 0.5862 1.0000\n Pd Pd3 1.0000 0.2500 0.7976 0.0862 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y3(CuSn)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4059\n_cell_length_b 8.4059\n_cell_length_c 8.4059\n_cell_angle_alpha 149.2745\n_cell_angle_beta 131.2586\n_cell_angle_gamma 58.7292\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3(CuSn)4\n_chemical_formula_sum 'Y3 Cu4 Sn4'\n_cell_volume 226.3550\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 -0.0000 0.5000 1\n Y Y1 1 0.8683 0.8683 0.0000 1\n Y Y2 1 0.1317 0.1317 -0.0000 1\n Cu Cu3 1 0.4844 0.6714 0.8130 1\n Cu Cu4 1 0.8583 0.6714 0.1870 1\n Cu Cu5 1 0.1417 0.3286 0.8130 1\n Cu Cu6 1 0.5156 0.3286 0.1870 1\n Sn Sn7 1 0.2837 0.7837 0.5000 1\n Sn Sn8 1 0.7163 0.2163 0.5000 1\n Sn Sn9 1 0.7976 0.5000 0.2976 1\n Sn Sn10 1 0.2024 0.5000 0.7024 1\n", + "output": "data_image0\n_chemical_formula_structural Y3Cu3Sn4\n_chemical_formula_sum \"Y3 Cu3 Sn4\"\n_cell_length_a 8.4059\n_cell_length_b 8.4059\n_cell_length_c 8.4059\n_cell_angle_alpha 149.2745\n_cell_angle_beta 131.2586\n_cell_angle_gamma 58.7292\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.0000 0.5000 1.0000\n Y Y2 1.0000 0.8683 0.8683 0.0000 1.0000\n Y Y3 1.0000 0.1317 0.1317 0.0000 1.0000\n Cu Cu1 1.0000 0.4844 0.6714 0.8130 1.0000\n Cu Cu2 1.0000 0.8583 0.6714 0.1870 1.0000\n Cu Cu3 1.0000 0.5156 0.3286 0.1870 1.0000\n Sn Sn1 1.0000 0.2837 0.7837 0.5000 1.0000\n Sn Sn2 1.0000 0.7163 0.2163 0.5000 1.0000\n Sn Sn3 1.0000 0.7976 0.5000 0.2976 1.0000\n Sn Sn4 1.0000 0.2024 0.5000 0.7024 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Er2Ga8Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2463\n_cell_length_b 4.2463\n_cell_length_c 11.0432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ga8Fe\n_chemical_formula_sum 'Er2 Ga8 Fe1'\n_cell_volume 199.1183\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.0000 0.6959 1\n Er Er1 1 0.0000 0.0000 0.3041 1\n Ga Ga2 1 0.5000 0.0000 0.8849 1\n Ga Ga3 1 0.0000 0.5000 0.8849 1\n Ga Ga4 1 0.5000 0.0000 0.1151 1\n Ga Ga5 1 0.0000 0.5000 0.1151 1\n Ga Ga6 1 0.5000 0.0000 0.5000 1\n Ga Ga7 1 0.0000 0.5000 0.5000 1\n Ga Ga8 1 0.5000 0.5000 0.6991 1\n Ga Ga9 1 0.5000 0.5000 0.3009 1\n Fe Fe10 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Er2Ga7Fe\n_chemical_formula_sum \"Er2 Ga7 Fe1\"\n_cell_length_a 4.2463\n_cell_length_b 4.2463\n_cell_length_c 11.0432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.0000 0.6959 1.0000\n Er Er2 1.0000 0.0000 0.0000 0.3041 1.0000\n Ga Ga1 1.0000 0.5000 0.0000 0.8849 1.0000\n Ga Ga2 1.0000 0.0000 0.5000 0.8849 1.0000\n Ga Ga3 1.0000 0.5000 0.0000 0.1151 1.0000\n Ga Ga4 1.0000 0.0000 0.5000 0.1151 1.0000\n Ga Ga5 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga6 1.0000 0.5000 0.5000 0.6991 1.0000\n Ga Ga7 1.0000 0.5000 0.5000 0.3009 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NbCr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8882\n_cell_length_b 4.8882\n_cell_length_c 8.0455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCr2\n_chemical_formula_sum 'Nb4 Cr8'\n_cell_volume 166.4895\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.3333 0.6667 0.4410 1\n Nb Nb1 1 0.6667 0.3333 0.5590 1\n Nb Nb2 1 0.6667 0.3333 0.9410 1\n Nb Nb3 1 0.3333 0.6667 0.0590 1\n Cr Cr4 1 -0.0000 0.0000 0.5000 1\n Cr Cr5 1 -0.0000 0.0000 0.0000 1\n Cr Cr6 1 0.8304 0.1696 0.2500 1\n Cr Cr7 1 0.8304 0.6608 0.2500 1\n Cr Cr8 1 0.3392 0.1696 0.2500 1\n Cr Cr9 1 0.1696 0.8304 0.7500 1\n Cr Cr10 1 0.1696 0.3392 0.7500 1\n Cr Cr11 1 0.6608 0.8304 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Nb3Cr8\n_chemical_formula_sum \"Nb3 Cr8\"\n_cell_length_a 4.8882\n_cell_length_b 4.8882\n_cell_length_c 8.0455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.6667 0.3333 0.5590 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.9410 1.0000\n Nb Nb3 1.0000 0.3333 0.6667 0.0590 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n Cr Cr3 1.0000 0.8304 0.1696 0.2500 1.0000\n Cr Cr4 1.0000 0.8304 0.6608 0.2500 1.0000\n Cr Cr5 1.0000 0.3392 0.1696 0.2500 1.0000\n Cr Cr6 1.0000 0.1696 0.8304 0.7500 1.0000\n Cr Cr7 1.0000 0.1696 0.3392 0.7500 1.0000\n Cr Cr8 1.0000 0.6608 0.8304 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0048\n_cell_length_b 3.9522\n_cell_length_c 17.4448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAsS\n_chemical_formula_sum 'Ce4 As4 S4'\n_cell_volume 276.1083\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.7374 0.2500 0.8540 1\n Ce Ce1 1 0.7626 0.2500 0.3540 1\n Ce Ce2 1 0.2626 0.7500 0.1460 1\n Ce Ce3 1 0.2374 0.7500 0.6460 1\n As As4 1 0.7039 0.7500 0.5020 1\n As As5 1 0.7961 0.7500 0.0020 1\n As As6 1 0.2961 0.2500 0.4980 1\n As As7 1 0.2039 0.2500 -0.0020 1\n S S8 1 0.7435 0.2500 0.6854 1\n S S9 1 0.7565 0.2500 0.1854 1\n S S10 1 0.2565 0.7500 0.3146 1\n S S11 1 0.2435 0.7500 0.8146 1\n", + "output": "data_image0\n_chemical_formula_structural Ce3As4S4\n_chemical_formula_sum \"Ce3 As4 S4\"\n_cell_length_a 4.0048\n_cell_length_b 3.9522\n_cell_length_c 17.4448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.7626 0.2500 0.3540 1.0000\n Ce Ce2 1.0000 0.2626 0.7500 0.1460 1.0000\n Ce Ce3 1.0000 0.2374 0.7500 0.6460 1.0000\n As As1 1.0000 0.7039 0.7500 0.5020 1.0000\n As As2 1.0000 0.7961 0.7500 0.0020 1.0000\n As As3 1.0000 0.2961 0.2500 0.4980 1.0000\n As As4 1.0000 0.2039 0.2500 0.9980 1.0000\n S S1 1.0000 0.7435 0.2500 0.6854 1.0000\n S S2 1.0000 0.7565 0.2500 0.1854 1.0000\n S S3 1.0000 0.2565 0.7500 0.3146 1.0000\n S S4 1.0000 0.2435 0.7500 0.8146 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NpSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3507\n_cell_length_b 4.3507\n_cell_length_c 17.2480\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4069\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSb2\n_chemical_formula_sum 'Np4 Sb8'\n_cell_volume 326.4705\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.3607 0.3607 0.8923 1\n Np Np1 1 0.6393 0.6393 0.1077 1\n Np Np2 1 0.1393 0.1393 0.3923 1\n Np Np3 1 0.8607 0.8607 0.6077 1\n Sb Sb4 1 0.3598 0.3598 0.5695 1\n Sb Sb5 1 0.6402 0.6402 0.4305 1\n Sb Sb6 1 0.1402 0.1402 0.0695 1\n Sb Sb7 1 0.8598 0.8598 0.9305 1\n Sb Sb8 1 0.3724 0.8724 0.7500 1\n Sb Sb9 1 0.1276 0.6276 0.2500 1\n Sb Sb10 1 0.6276 0.1276 0.2500 1\n Sb Sb11 1 0.8724 0.3724 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Np4Sb7\n_chemical_formula_sum \"Np4 Sb7\"\n_cell_length_a 4.3507\n_cell_length_b 4.3507\n_cell_length_c 17.2480\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4069\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0000 0.3607 0.3607 0.8923 1.0000\n Np Np2 1.0000 0.6393 0.6393 0.1077 1.0000\n Np Np3 1.0000 0.1393 0.1393 0.3923 1.0000\n Np Np4 1.0000 0.8607 0.8607 0.6077 1.0000\n Sb Sb1 1.0000 0.3598 0.3598 0.5695 1.0000\n Sb Sb2 1.0000 0.6402 0.6402 0.4305 1.0000\n Sb Sb3 1.0000 0.1402 0.1402 0.0695 1.0000\n Sb Sb4 1.0000 0.8598 0.8598 0.9305 1.0000\n Sb Sb5 1.0000 0.3724 0.8724 0.7500 1.0000\n Sb Sb6 1.0000 0.1276 0.6276 0.2500 1.0000\n Sb Sb7 1.0000 0.6276 0.1276 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5639\n_cell_length_b 5.6553\n_cell_length_c 7.8569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrN2\n_chemical_formula_sum 'Cr4 N8'\n_cell_volume 247.2217\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.9971 0.5310 0.8717 1\n Cr Cr1 1 0.4971 0.4690 0.1283 1\n Cr Cr2 1 0.4971 0.9690 0.3717 1\n Cr Cr3 1 0.9971 0.0310 0.6283 1\n N N4 1 0.2613 0.4976 0.9991 1\n N N5 1 0.7613 0.5024 0.0009 1\n N N6 1 0.7613 0.0024 0.4991 1\n N N7 1 0.2613 0.9976 0.5009 1\n N N8 1 0.4916 0.6914 0.2766 1\n N N9 1 0.9916 0.3086 0.7234 1\n N N10 1 0.9916 0.8086 0.7766 1\n N N11 1 0.4916 0.1914 0.2234 1\n", + "output": "data_image0\n_chemical_formula_structural Cr3N8\n_chemical_formula_sum \"Cr3 N8\"\n_cell_length_a 5.5639\n_cell_length_b 5.6553\n_cell_length_c 7.8569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.4971 0.4690 0.1283 1.0000\n Cr Cr2 1.0000 0.4971 0.9690 0.3717 1.0000\n Cr Cr3 1.0000 0.9971 0.0310 0.6283 1.0000\n N N1 1.0000 0.2613 0.4976 0.9991 1.0000\n N N2 1.0000 0.7613 0.5024 0.0009 1.0000\n N N3 1.0000 0.7613 0.0024 0.4991 1.0000\n N N4 1.0000 0.2613 0.9976 0.5009 1.0000\n N N5 1.0000 0.4916 0.6914 0.2766 1.0000\n N N6 1.0000 0.9916 0.3086 0.7234 1.0000\n N N7 1.0000 0.9916 0.8086 0.7766 1.0000\n N N8 1.0000 0.4916 0.1914 0.2234 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg14CdC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3607\n_cell_length_b 6.3607\n_cell_length_c 9.6184\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.5957\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg14CdC\n_chemical_formula_sum 'Mg14 Cd1 C1'\n_cell_volume 347.9765\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8391 0.1609 0.0000 1\n Mg Mg1 1 0.3382 0.6618 0.0000 1\n Mg Mg2 1 0.3674 0.1160 0.5000 1\n Mg Mg3 1 0.3240 0.1594 0.0000 1\n Mg Mg4 1 0.8840 0.6326 0.5000 1\n Mg Mg5 1 0.8406 0.6760 0.0000 1\n Mg Mg6 1 0.1809 0.3669 0.2887 1\n Mg Mg7 1 0.1809 0.3669 0.7113 1\n Mg Mg8 1 0.6331 0.8191 0.2887 1\n Mg Mg9 1 0.6331 0.8191 0.7113 1\n Mg Mg10 1 0.6621 0.3379 0.2448 1\n Mg Mg11 1 0.6621 0.3379 0.7552 1\n Mg Mg12 1 0.1667 0.8333 0.2590 1\n Mg Mg13 1 0.1667 0.8333 0.7410 1\n Cd Cd14 1 0.8482 0.1518 0.5000 1\n C C15 1 0.2731 0.7269 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg13CdC\n_chemical_formula_sum \"Mg13 Cd1 C1\"\n_cell_length_a 6.3607\n_cell_length_b 6.3607\n_cell_length_c 9.6184\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.5957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8391 0.1609 0.0000 1.0000\n Mg Mg2 1.0000 0.3382 0.6618 0.0000 1.0000\n Mg Mg3 1.0000 0.3674 0.1160 0.5000 1.0000\n Mg Mg4 1.0000 0.3240 0.1594 0.0000 1.0000\n Mg Mg5 1.0000 0.8840 0.6326 0.5000 1.0000\n Mg Mg6 1.0000 0.8406 0.6760 0.0000 1.0000\n Mg Mg7 1.0000 0.1809 0.3669 0.2887 1.0000\n Mg Mg8 1.0000 0.1809 0.3669 0.7113 1.0000\n Mg Mg9 1.0000 0.6331 0.8191 0.7113 1.0000\n Mg Mg10 1.0000 0.6621 0.3379 0.2448 1.0000\n Mg Mg11 1.0000 0.6621 0.3379 0.7552 1.0000\n Mg Mg12 1.0000 0.1667 0.8333 0.2590 1.0000\n Mg Mg13 1.0000 0.1667 0.8333 0.7410 1.0000\n Cd Cd1 1.0000 0.8482 0.1518 0.5000 1.0000\n C C1 1.0000 0.2731 0.7269 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaSnS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3642\n_cell_length_b 6.7007\n_cell_length_c 14.3154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnS3\n_chemical_formula_sum 'Ca4 Sn4 S12'\n_cell_volume 514.5443\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2234 0.3416 0.8760 1\n Ca Ca1 1 0.2766 0.6584 0.3760 1\n Ca Ca2 1 0.7234 0.1584 0.1240 1\n Ca Ca3 1 0.7766 0.8416 0.6240 1\n Sn Sn4 1 0.7126 0.8250 0.9066 1\n Sn Sn5 1 0.7874 0.1750 0.4066 1\n Sn Sn6 1 0.2126 0.6750 0.0934 1\n Sn Sn7 1 0.2874 0.3250 0.5934 1\n S S8 1 0.2382 0.7729 0.9261 1\n S S9 1 0.2618 0.2271 0.4261 1\n S S10 1 0.7382 0.7271 0.0739 1\n S S11 1 0.7618 0.2729 0.5739 1\n S S12 1 0.7514 0.5886 0.7844 1\n S S13 1 0.7486 0.4114 0.2844 1\n S S14 1 0.2514 0.9114 0.2156 1\n S S15 1 0.2486 0.0886 0.7156 1\n S S16 1 0.7302 0.1791 0.9166 1\n S S17 1 0.7698 0.8209 0.4166 1\n S S18 1 0.2302 0.3209 0.0834 1\n S S19 1 0.2698 0.6791 0.5834 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Sn3S12\n_chemical_formula_sum \"Ca4 Sn3 S12\"\n_cell_length_a 5.3642\n_cell_length_b 6.7007\n_cell_length_c 14.3154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2234 0.3416 0.8760 1.0000\n Ca Ca2 1.0000 0.2766 0.6584 0.3760 1.0000\n Ca Ca3 1.0000 0.7234 0.1584 0.1240 1.0000\n Ca Ca4 1.0000 0.7766 0.8416 0.6240 1.0000\n Sn Sn1 1.0000 0.7126 0.8250 0.9066 1.0000\n Sn Sn2 1.0000 0.2126 0.6750 0.0934 1.0000\n Sn Sn3 1.0000 0.2874 0.3250 0.5934 1.0000\n S S1 1.0000 0.2382 0.7729 0.9261 1.0000\n S S2 1.0000 0.2618 0.2271 0.4261 1.0000\n S S3 1.0000 0.7382 0.7271 0.0739 1.0000\n S S4 1.0000 0.7618 0.2729 0.5739 1.0000\n S S5 1.0000 0.7514 0.5886 0.7844 1.0000\n S S6 1.0000 0.7486 0.4114 0.2844 1.0000\n S S7 1.0000 0.2514 0.9114 0.2156 1.0000\n S S8 1.0000 0.2486 0.0886 0.7156 1.0000\n S S9 1.0000 0.7302 0.1791 0.9166 1.0000\n S S10 1.0000 0.7698 0.8209 0.4166 1.0000\n S S11 1.0000 0.2302 0.3209 0.0834 1.0000\n S S12 1.0000 0.2698 0.6791 0.5834 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn7O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0212\n_cell_length_b 6.5030\n_cell_length_c 15.7215\n_cell_angle_alpha 87.6814\n_cell_angle_beta 85.1221\n_cell_angle_gamma 76.7425\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn7O16\n_chemical_formula_sum 'Li9 Mn7 O16'\n_cell_volume 299.4884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5505 0.8791 0.6849 1\n Li Li1 1 0.8125 0.3749 0.4369 1\n Li Li2 1 0.0397 0.8807 0.1790 1\n Li Li3 1 0.1875 0.6251 0.5631 1\n Li Li4 1 0.4495 0.1209 0.3151 1\n Li Li5 1 0.7008 0.6414 0.0658 1\n Li Li6 1 0.2992 0.3586 0.9342 1\n Li Li7 1 0.9603 0.1193 0.8210 1\n Li Li8 1 0.0000 0.0000 0.0000 1\n Mn Mn9 1 0.6291 0.7574 0.8804 1\n Mn Mn10 1 0.3709 0.2425 0.1196 1\n Mn Mn11 1 0.8787 0.2521 0.6258 1\n Mn Mn12 1 0.1213 0.7479 0.3742 1\n Mn Mn13 1 0.5000 0.0000 0.5000 1\n Mn Mn14 1 0.7313 0.5036 0.2462 1\n Mn Mn15 1 0.2687 0.4964 0.7538 1\n O O16 1 0.1406 0.7918 0.7932 1\n O O17 1 0.3196 0.2981 0.5318 1\n O O18 1 0.5667 0.7989 0.2838 1\n O O19 1 0.7011 0.5509 0.6597 1\n O O20 1 0.9437 0.0484 0.4064 1\n O O21 1 0.1863 0.5480 0.1568 1\n O O22 1 0.8694 0.3064 0.0441 1\n O O23 1 0.4756 0.0402 0.9021 1\n O O24 1 0.0563 0.9516 0.5936 1\n O O25 1 0.2989 0.4491 0.3403 1\n O O26 1 0.5244 0.9598 0.0979 1\n O O27 1 0.6804 0.7019 0.4682 1\n O O28 1 0.8594 0.2082 0.2068 1\n O O29 1 0.1306 0.6936 0.9559 1\n O O30 1 0.8137 0.4520 0.8432 1\n O O31 1 0.4333 0.2011 0.7162 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn7O15\n_chemical_formula_sum \"Li9 Mn7 O15\"\n_cell_length_a 3.0212\n_cell_length_b 6.5030\n_cell_length_c 15.7215\n_cell_angle_alpha 87.6814\n_cell_angle_beta 85.1221\n_cell_angle_gamma 76.7425\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5505 0.8791 0.6849 1.0000\n Li Li2 1.0000 0.8125 0.3749 0.4369 1.0000\n Li Li3 1.0000 0.0397 0.8807 0.1790 1.0000\n Li Li4 1.0000 0.1875 0.6251 0.5631 1.0000\n Li Li5 1.0000 0.4495 0.1209 0.3151 1.0000\n Li Li6 1.0000 0.7008 0.6414 0.0658 1.0000\n Li Li7 1.0000 0.2992 0.3586 0.9342 1.0000\n Li Li8 1.0000 0.9603 0.1193 0.8210 1.0000\n Li Li9 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.6291 0.7574 0.8804 1.0000\n Mn Mn2 1.0000 0.3709 0.2425 0.1196 1.0000\n Mn Mn3 1.0000 0.8787 0.2521 0.6258 1.0000\n Mn Mn4 1.0000 0.1213 0.7479 0.3742 1.0000\n Mn Mn5 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn6 1.0000 0.7313 0.5036 0.2462 1.0000\n Mn Mn7 1.0000 0.2687 0.4964 0.7538 1.0000\n O O1 1.0000 0.1406 0.7918 0.7932 1.0000\n O O2 1.0000 0.3196 0.2981 0.5318 1.0000\n O O3 1.0000 0.5667 0.7989 0.2838 1.0000\n O O4 1.0000 0.7011 0.5509 0.6597 1.0000\n O O5 1.0000 0.9437 0.0484 0.4064 1.0000\n O O6 1.0000 0.1863 0.5480 0.1568 1.0000\n O O7 1.0000 0.8694 0.3064 0.0441 1.0000\n O O8 1.0000 0.4756 0.0402 0.9021 1.0000\n O O9 1.0000 0.0563 0.9516 0.5936 1.0000\n O O10 1.0000 0.2989 0.4491 0.3403 1.0000\n O O11 1.0000 0.5244 0.9598 0.0979 1.0000\n O O12 1.0000 0.6804 0.7019 0.4682 1.0000\n O O13 1.0000 0.1306 0.6936 0.9559 1.0000\n O O14 1.0000 0.8137 0.4520 0.8432 1.0000\n O O15 1.0000 0.4333 0.2011 0.7162 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9056\n_cell_length_b 10.2299\n_cell_length_c 10.3286\n_cell_angle_alpha 70.0611\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 288.6005\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.9954 0.7467 1\n Li Li1 1 0.5000 0.0003 0.2558 1\n Li Li2 1 0.0000 0.7451 0.7417 1\n Li Li3 1 0.0000 0.7454 0.2622 1\n Li Li4 1 0.5000 0.4977 0.7375 1\n Li Li5 1 0.5000 0.5055 0.2598 1\n Li Li6 1 0.0000 0.2625 0.7401 1\n Li Li7 1 0.0000 0.2518 0.2550 1\n Li Li8 1 0.0000 0.4987 0.5041 1\n Mn Mn9 1 0.0000 0.0014 0.0001 1\n Mn Mn10 1 0.5000 0.2558 0.5045 1\n Co Co11 1 0.0000 0.9950 0.4989 1\n Co Co12 1 0.5000 0.7438 0.9995 1\n Co Co13 1 0.5000 0.7350 0.4919 1\n Co Co14 1 0.0000 0.4947 0.0005 1\n Co Co15 1 0.5000 0.2571 0.9999 1\n O O16 1 0.5000 0.1085 0.8874 1\n O O17 1 0.5000 0.1254 0.3894 1\n O O18 1 0.0000 0.8756 0.8904 1\n O O19 1 0.0000 0.8709 0.3863 1\n O O20 1 0.5000 0.6212 0.8855 1\n O O21 1 0.5000 0.6351 0.3776 1\n O O22 1 0.0000 0.3711 0.8810 1\n O O23 1 0.0000 0.3608 0.3913 1\n O O24 1 0.5000 0.8834 0.6133 1\n O O25 1 0.5000 0.8894 0.1112 1\n O O26 1 0.0000 0.6366 0.6136 1\n O O27 1 0.0000 0.6353 0.1143 1\n O O28 1 0.5000 0.3619 0.6170 1\n O O29 1 0.5000 0.3822 0.1215 1\n O O30 1 0.0000 0.1341 0.6115 1\n O O31 1 0.0000 0.1232 0.1105 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O15\n_chemical_formula_sum \"Li9 Mn2 Co5 O15\"\n_cell_length_a 2.9056\n_cell_length_b 10.2299\n_cell_length_c 10.3286\n_cell_angle_alpha 70.0611\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.9954 0.7467 1.0000\n Li Li2 1.0000 0.5000 0.0003 0.2558 1.0000\n Li Li3 1.0000 0.0000 0.7451 0.7417 1.0000\n Li Li4 1.0000 0.0000 0.7454 0.2622 1.0000\n Li Li5 1.0000 0.5000 0.4977 0.7375 1.0000\n Li Li6 1.0000 0.5000 0.5055 0.2598 1.0000\n Li Li7 1.0000 0.0000 0.2625 0.7401 1.0000\n Li Li8 1.0000 0.0000 0.2518 0.2550 1.0000\n Li Li9 1.0000 0.0000 0.4987 0.5041 1.0000\n Mn Mn1 1.0000 0.0000 0.0014 0.0001 1.0000\n Mn Mn2 1.0000 0.5000 0.2558 0.5045 1.0000\n Co Co1 1.0000 0.0000 0.9950 0.4989 1.0000\n Co Co2 1.0000 0.5000 0.7438 0.9995 1.0000\n Co Co3 1.0000 0.5000 0.7350 0.4919 1.0000\n Co Co4 1.0000 0.0000 0.4947 0.0005 1.0000\n Co Co5 1.0000 0.5000 0.2571 0.9999 1.0000\n O O1 1.0000 0.5000 0.1085 0.8874 1.0000\n O O2 1.0000 0.5000 0.1254 0.3894 1.0000\n O O3 1.0000 0.0000 0.8756 0.8904 1.0000\n O O4 1.0000 0.0000 0.8709 0.3863 1.0000\n O O5 1.0000 0.5000 0.6351 0.3776 1.0000\n O O6 1.0000 0.0000 0.3711 0.8810 1.0000\n O O7 1.0000 0.0000 0.3608 0.3913 1.0000\n O O8 1.0000 0.5000 0.8834 0.6133 1.0000\n O O9 1.0000 0.5000 0.8894 0.1112 1.0000\n O O10 1.0000 0.0000 0.6366 0.6136 1.0000\n O O11 1.0000 0.0000 0.6353 0.1143 1.0000\n O O12 1.0000 0.5000 0.3619 0.6170 1.0000\n O O13 1.0000 0.5000 0.3822 0.1215 1.0000\n O O14 1.0000 0.0000 0.1341 0.6115 1.0000\n O O15 1.0000 0.0000 0.1232 0.1105 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6067\n_cell_length_b 6.6067\n_cell_length_c 15.4189\n_cell_angle_alpha 88.1016\n_cell_angle_beta 88.1016\n_cell_angle_gamma 25.5886\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 290.5147\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6902 0.6902 0.9324 1\n Li Li1 1 0.0684 0.0684 0.8042 1\n Li Li2 1 0.4352 0.4352 0.6819 1\n Li Li3 1 0.3089 0.3089 0.0647 1\n Li Li4 1 0.9373 0.9373 0.1915 1\n Li Li5 1 0.5623 0.5623 0.3165 1\n Li Li6 1 0.8120 0.8120 0.5654 1\n Li Li7 1 0.1869 0.1869 0.4403 1\n Li Li8 1 0.7469 0.7469 0.7496 1\n Mn Mn9 1 0.0001 0.0001 0.9996 1\n Mn Mn10 1 0.3665 0.3665 0.8711 1\n Co Co11 1 0.1346 0.1346 0.6313 1\n Co Co12 1 0.5047 0.5047 0.5034 1\n Co Co13 1 0.8786 0.8786 0.3768 1\n Co Co14 1 0.2513 0.2513 0.2519 1\n Co Co15 1 0.6281 0.6281 0.1270 1\n O O16 1 0.5209 0.5209 0.9151 1\n O O17 1 0.9025 0.9025 0.7947 1\n O O18 1 0.2706 0.2706 0.6520 1\n O O19 1 0.1520 0.1520 0.0382 1\n O O20 1 0.7775 0.7775 0.1612 1\n O O21 1 0.4022 0.4022 0.2848 1\n O O22 1 0.6469 0.6469 0.5333 1\n O O23 1 0.0267 0.0267 0.4100 1\n O O24 1 0.8483 0.8483 0.9596 1\n O O25 1 0.2291 0.2291 0.8481 1\n O O26 1 0.5927 0.5927 0.7119 1\n O O27 1 0.4724 0.4724 0.0838 1\n O O28 1 0.0977 0.0977 0.2113 1\n O O29 1 0.7246 0.7246 0.3363 1\n O O30 1 0.9729 0.9729 0.5888 1\n O O31 1 0.3512 0.3512 0.4633 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co5O16\n_chemical_formula_sum \"Li8 Mn2 Co5 O16\"\n_cell_length_a 6.6067\n_cell_length_b 6.6067\n_cell_length_c 15.4189\n_cell_angle_alpha 88.1016\n_cell_angle_beta 88.1016\n_cell_angle_gamma 25.5886\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6902 0.6902 0.9324 1.0000\n Li Li2 1.0000 0.0684 0.0684 0.8042 1.0000\n Li Li3 1.0000 0.4352 0.4352 0.6819 1.0000\n Li Li4 1.0000 0.3089 0.3089 0.0647 1.0000\n Li Li5 1.0000 0.9373 0.9373 0.1915 1.0000\n Li Li6 1.0000 0.5623 0.5623 0.3165 1.0000\n Li Li7 1.0000 0.1869 0.1869 0.4403 1.0000\n Li Li8 1.0000 0.7469 0.7469 0.7496 1.0000\n Mn Mn1 1.0000 0.0001 0.0001 0.9996 1.0000\n Mn Mn2 1.0000 0.3665 0.3665 0.8711 1.0000\n Co Co1 1.0000 0.1346 0.1346 0.6313 1.0000\n Co Co2 1.0000 0.5047 0.5047 0.5034 1.0000\n Co Co3 1.0000 0.8786 0.8786 0.3768 1.0000\n Co Co4 1.0000 0.2513 0.2513 0.2519 1.0000\n Co Co5 1.0000 0.6281 0.6281 0.1270 1.0000\n O O1 1.0000 0.5209 0.5209 0.9151 1.0000\n O O2 1.0000 0.9025 0.9025 0.7947 1.0000\n O O3 1.0000 0.2706 0.2706 0.6520 1.0000\n O O4 1.0000 0.1520 0.1520 0.0382 1.0000\n O O5 1.0000 0.7775 0.7775 0.1612 1.0000\n O O6 1.0000 0.4022 0.4022 0.2848 1.0000\n O O7 1.0000 0.6469 0.6469 0.5333 1.0000\n O O8 1.0000 0.0267 0.0267 0.4100 1.0000\n O O9 1.0000 0.8483 0.8483 0.9596 1.0000\n O O10 1.0000 0.2291 0.2291 0.8481 1.0000\n O O11 1.0000 0.5927 0.5927 0.7119 1.0000\n O O12 1.0000 0.4724 0.4724 0.0838 1.0000\n O O13 1.0000 0.0977 0.0977 0.2113 1.0000\n O O14 1.0000 0.7246 0.7246 0.3363 1.0000\n O O15 1.0000 0.9729 0.9729 0.5888 1.0000\n O O16 1.0000 0.3512 0.3512 0.4633 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6573\n_cell_length_b 6.6573\n_cell_length_c 15.3126\n_cell_angle_alpha 87.5564\n_cell_angle_beta 87.5564\n_cell_angle_gamma 25.1151\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.7660\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6926 0.6926 0.9327 1\n Li Li1 1 0.0595 0.0595 0.8126 1\n Li Li2 1 0.4349 0.4349 0.6949 1\n Li Li3 1 0.3139 0.3139 0.0595 1\n Li Li4 1 0.9345 0.9345 0.1847 1\n Li Li5 1 0.5641 0.5641 0.3093 1\n Li Li6 1 0.8129 0.8129 0.5683 1\n Li Li7 1 0.1890 0.1890 0.4350 1\n Li Li8 1 0.3739 0.3739 0.8763 1\n Mn Mn9 1 0.9916 0.9916 0.9983 1\n Mn Mn10 1 0.5023 0.5023 0.4988 1\n Co Co11 1 0.7642 0.7642 0.7579 1\n Co Co12 1 0.1290 0.1290 0.6313 1\n Co Co13 1 0.8742 0.8742 0.3734 1\n Co Co14 1 0.2503 0.2503 0.2493 1\n Co Co15 1 0.6243 0.6243 0.1242 1\n O O16 1 0.5285 0.5285 0.9191 1\n O O17 1 0.8988 0.8988 0.7773 1\n O O18 1 0.2747 0.2747 0.6590 1\n O O19 1 0.1427 0.1427 0.0403 1\n O O20 1 0.7774 0.7774 0.1641 1\n O O21 1 0.4017 0.4017 0.2877 1\n O O22 1 0.6444 0.6444 0.5344 1\n O O23 1 0.0312 0.0312 0.4167 1\n O O24 1 0.8554 0.8554 0.9727 1\n O O25 1 0.2178 0.2178 0.8365 1\n O O26 1 0.5961 0.5961 0.7101 1\n O O27 1 0.4708 0.4708 0.0848 1\n O O28 1 0.0983 0.0983 0.2083 1\n O O29 1 0.7195 0.7195 0.3382 1\n O O30 1 0.9730 0.9730 0.5808 1\n O O31 1 0.3587 0.3587 0.4636 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O15\n_chemical_formula_sum \"Li9 Mn2 Co5 O15\"\n_cell_length_a 6.6573\n_cell_length_b 6.6573\n_cell_length_c 15.3126\n_cell_angle_alpha 87.5564\n_cell_angle_beta 87.5564\n_cell_angle_gamma 25.1151\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6926 0.6926 0.9327 1.0000\n Li Li2 1.0000 0.0595 0.0595 0.8126 1.0000\n Li Li3 1.0000 0.4349 0.4349 0.6949 1.0000\n Li Li4 1.0000 0.3139 0.3139 0.0595 1.0000\n Li Li5 1.0000 0.9345 0.9345 0.1847 1.0000\n Li Li6 1.0000 0.5641 0.5641 0.3093 1.0000\n Li Li7 1.0000 0.8129 0.8129 0.5683 1.0000\n Li Li8 1.0000 0.1889 0.1890 0.4350 1.0000\n Li Li9 1.0000 0.3739 0.3739 0.8763 1.0000\n Mn Mn1 1.0000 0.9916 0.9916 0.9983 1.0000\n Mn Mn2 1.0000 0.5023 0.5023 0.4988 1.0000\n Co Co1 1.0000 0.7642 0.7642 0.7579 1.0000\n Co Co2 1.0000 0.1290 0.1290 0.6313 1.0000\n Co Co3 1.0000 0.8742 0.8742 0.3734 1.0000\n Co Co4 1.0000 0.2503 0.2503 0.2493 1.0000\n Co Co5 1.0000 0.6243 0.6243 0.1242 1.0000\n O O1 1.0000 0.5285 0.5285 0.9191 1.0000\n O O2 1.0000 0.8988 0.8988 0.7773 1.0000\n O O3 1.0000 0.2747 0.2747 0.6590 1.0000\n O O4 1.0000 0.7774 0.7774 0.1641 1.0000\n O O5 1.0000 0.4017 0.4017 0.2877 1.0000\n O O6 1.0000 0.6444 0.6444 0.5344 1.0000\n O O7 1.0000 0.0312 0.0312 0.4167 1.0000\n O O8 1.0000 0.8554 0.8554 0.9727 1.0000\n O O9 1.0000 0.2178 0.2178 0.8365 1.0000\n O O10 1.0000 0.5961 0.5961 0.7101 1.0000\n O O11 1.0000 0.4708 0.4708 0.0848 1.0000\n O O12 1.0000 0.0983 0.0983 0.2083 1.0000\n O O13 1.0000 0.7195 0.7195 0.3382 1.0000\n O O14 1.0000 0.9730 0.9730 0.5808 1.0000\n O O15 1.0000 0.3587 0.3587 0.4636 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg5Si6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3144\n_cell_length_b 6.9138\n_cell_length_c 7.5715\n_cell_angle_alpha 109.7398\n_cell_angle_beta 105.7563\n_cell_angle_gamma 92.5914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum 'Mg5 Si6'\n_cell_volume 202.2400\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.1460 0.4308 0.8087 1\n Mg Mg2 1 0.8540 0.5692 0.1913 1\n Mg Mg3 1 0.0863 0.8751 0.6607 1\n Mg Mg4 1 0.9137 0.1249 0.3393 1\n Si Si5 1 0.4622 0.8289 0.3842 1\n Si Si6 1 0.5378 0.1711 0.6158 1\n Si Si7 1 0.3092 0.2385 0.1068 1\n Si Si8 1 0.2800 0.8694 0.0710 1\n Si Si9 1 0.6908 0.7615 0.8932 1\n Si Si10 1 0.7200 0.1306 0.9290 1\n", + "output": "data_image0\n_chemical_formula_structural Mg5Si5\n_chemical_formula_sum \"Mg5 Si5\"\n_cell_length_a 4.3144\n_cell_length_b 6.9138\n_cell_length_c 7.5715\n_cell_angle_alpha 109.7398\n_cell_angle_beta 105.7563\n_cell_angle_gamma 92.5914\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.1460 0.4308 0.8087 1.0000\n Mg Mg3 1.0000 0.8540 0.5692 0.1913 1.0000\n Mg Mg4 1.0000 0.0863 0.8751 0.6607 1.0000\n Mg Mg5 1.0000 0.9137 0.1249 0.3393 1.0000\n Si Si1 1.0000 0.4622 0.8289 0.3842 1.0000\n Si Si2 1.0000 0.3092 0.2385 0.1068 1.0000\n Si Si3 1.0000 0.2800 0.8694 0.0710 1.0000\n Si Si4 1.0000 0.6908 0.7615 0.8932 1.0000\n Si Si5 1.0000 0.7200 0.1306 0.9290 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y5O4F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0244\n_cell_length_b 7.8276\n_cell_length_c 6.8611\n_cell_angle_alpha 108.3796\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y5O4F7\n_chemical_formula_sum 'Y10 O8 F14'\n_cell_volume 510.9003\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.2037 0.2207 0.0210 1\n Y Y1 1 0.1605 0.6711 0.9393 1\n Y Y2 1 0.7248 0.3673 0.5646 1\n Y Y3 1 0.3471 0.2968 0.5149 1\n Y Y4 1 0.4780 0.9505 0.0733 1\n Y Y5 1 0.6529 0.7968 0.5149 1\n Y Y6 1 0.5220 0.4505 0.0733 1\n Y Y7 1 0.2752 0.8673 0.5646 1\n Y Y8 1 0.8395 0.1711 0.9393 1\n Y Y9 1 0.7963 0.7207 0.0210 1\n O O10 1 0.4065 0.0002 0.4061 1\n O O11 1 0.3121 0.4540 0.9281 1\n O O12 1 0.4134 0.2391 0.1701 1\n O O13 1 0.2674 0.9216 0.9241 1\n O O14 1 0.7326 0.4216 0.9241 1\n O O15 1 0.5866 0.7391 0.1701 1\n O O16 1 0.5935 0.5002 0.4061 1\n O O17 1 0.6879 0.9540 0.9281 1\n F F18 1 0.1612 0.2490 0.3423 1\n F F19 1 0.9877 0.8598 0.0776 1\n F F20 1 0.0178 0.0258 0.8030 1\n F F21 1 0.8076 0.2174 0.2697 1\n F F22 1 0.7864 0.6494 0.6714 1\n F F23 1 0.7554 0.0868 0.5995 1\n F F24 1 0.5317 0.3006 0.6953 1\n F F25 1 0.4683 0.8006 0.6953 1\n F F26 1 0.2446 0.5868 0.5995 1\n F F27 1 0.1924 0.7174 0.2697 1\n F F28 1 0.2136 0.1494 0.6714 1\n F F29 1 0.0123 0.3598 0.0776 1\n F F30 1 0.9822 0.5258 0.8030 1\n F F31 1 0.8388 0.7490 0.3423 1\n", + "output": "data_image0\n_chemical_formula_structural Y10O8F13\n_chemical_formula_sum \"Y10 O8 F13\"\n_cell_length_a 10.0244\n_cell_length_b 7.8276\n_cell_length_c 6.8611\n_cell_angle_alpha 108.3796\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.2037 0.2207 0.0210 1.0000\n Y Y2 1.0000 0.1605 0.6711 0.9393 1.0000\n Y Y3 1.0000 0.7248 0.3673 0.5646 1.0000\n Y Y4 1.0000 0.3471 0.2968 0.5149 1.0000\n Y Y5 1.0000 0.4780 0.9505 0.0733 1.0000\n Y Y6 1.0000 0.6529 0.7968 0.5149 1.0000\n Y Y7 1.0000 0.5220 0.4505 0.0733 1.0000\n Y Y8 1.0000 0.2752 0.8673 0.5646 1.0000\n Y Y9 1.0000 0.8395 0.1711 0.9393 1.0000\n Y Y10 1.0000 0.7963 0.7207 0.0210 1.0000\n O O1 1.0000 0.4065 0.0002 0.4061 1.0000\n O O2 1.0000 0.3121 0.4540 0.9281 1.0000\n O O3 1.0000 0.4134 0.2391 0.1701 1.0000\n O O4 1.0000 0.2674 0.9216 0.9241 1.0000\n O O5 1.0000 0.7326 0.4216 0.9241 1.0000\n O O6 1.0000 0.5866 0.7391 0.1701 1.0000\n O O7 1.0000 0.5935 0.5002 0.4061 1.0000\n O O8 1.0000 0.6879 0.9540 0.9281 1.0000\n F F1 1.0000 0.1612 0.2490 0.3423 1.0000\n F F2 1.0000 0.9877 0.8598 0.0776 1.0000\n F F3 1.0000 0.0178 0.0258 0.8030 1.0000\n F F4 1.0000 0.8076 0.2174 0.2697 1.0000\n F F5 1.0000 0.7864 0.6494 0.6714 1.0000\n F F6 1.0000 0.7554 0.0868 0.5995 1.0000\n F F7 1.0000 0.5317 0.3006 0.6953 1.0000\n F F8 1.0000 0.4683 0.8006 0.6953 1.0000\n F F9 1.0000 0.2446 0.5868 0.5995 1.0000\n F F10 1.0000 0.2136 0.1494 0.6714 1.0000\n F F11 1.0000 0.0123 0.3598 0.0776 1.0000\n F F12 1.0000 0.9822 0.5258 0.8030 1.0000\n F F13 1.0000 0.8388 0.7490 0.3423 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 69 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V9(P2O7)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.8290\n_cell_length_b 9.8232\n_cell_length_c 12.9346\n_cell_angle_alpha 83.0419\n_cell_angle_beta 65.9171\n_cell_angle_gamma 109.4820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V9(P2O7)8\n_chemical_formula_sum 'V9 P16 O56'\n_cell_volume 1130.1161\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0602 0.0547 0.1867 1\n V V1 1 0.2059 0.8096 0.5729 1\n V V2 1 0.4375 0.4462 0.2987 1\n V V3 1 0.2929 0.6999 0.9323 1\n V V4 1 0.5000 0.5000 0.5000 1\n V V5 1 0.7071 0.3001 0.0677 1\n V V6 1 0.5625 0.5538 0.7013 1\n V V7 1 0.7941 0.1904 0.4271 1\n V V8 1 0.9398 0.9453 0.8133 1\n P P9 1 0.0524 0.7315 0.1710 1\n P P10 1 0.0899 0.2732 0.3709 1\n P P11 1 0.2656 0.9588 0.7702 1\n P P12 1 0.1921 0.1409 0.5242 1\n P P13 1 0.4515 0.7648 0.3414 1\n P P14 1 0.2311 0.5382 0.7291 1\n P P15 1 0.4065 0.2183 0.1326 1\n P P16 1 0.6853 0.6276 0.0148 1\n P P17 1 0.3147 0.3724 0.9852 1\n P P18 1 0.5935 0.7817 0.8674 1\n P P19 1 0.7689 0.4618 0.2709 1\n P P20 1 0.5485 0.2352 0.6586 1\n P P21 1 0.8079 0.8591 0.4758 1\n P P22 1 0.7344 0.0412 0.2298 1\n P P23 1 0.9101 0.7268 0.6291 1\n P P24 1 0.9476 0.2685 0.8290 1\n O O25 1 0.0769 0.8946 0.1205 1\n O O26 1 0.1270 0.6796 0.0566 1\n O O27 1 0.0917 0.6944 0.2629 1\n O O28 1 0.0478 0.7050 0.5425 1\n O O29 1 0.0308 0.2031 0.2899 1\n O O30 1 0.1775 0.2216 0.0379 1\n O O31 1 0.2789 0.5065 0.0092 1\n O O32 1 0.1086 0.9446 0.8376 1\n O O33 1 0.2387 0.4102 0.3098 1\n O O34 1 0.1054 0.1469 0.4482 1\n O O35 1 0.4053 0.7621 0.2498 1\n O O36 1 0.1812 0.6078 0.6516 1\n O O37 1 0.4060 0.3578 0.0547 1\n O O38 1 0.0857 0.1079 0.6537 1\n O O39 1 0.2514 0.0914 0.1946 1\n O O40 1 0.3776 0.8279 0.4424 1\n O O41 1 0.2836 0.8869 0.6670 1\n O O42 1 0.1244 0.3635 0.7895 1\n O O43 1 0.2326 0.6103 0.8261 1\n O O44 1 0.4400 0.6042 0.3997 1\n O O45 1 0.5857 0.5986 0.1471 1\n O O46 1 0.3257 0.3010 0.4729 1\n O O47 1 0.2423 0.0159 0.4948 1\n O O48 1 0.3234 0.8959 0.8449 1\n O O49 1 0.5358 0.1839 0.0509 1\n O O50 1 0.4639 0.2843 0.2161 1\n O O51 1 0.6291 0.8655 0.2928 1\n O O52 1 0.3883 0.5398 0.6538 1\n O O53 1 0.6117 0.4602 0.3462 1\n O O54 1 0.3709 0.1345 0.7072 1\n O O55 1 0.5361 0.7157 0.7839 1\n O O56 1 0.4642 0.8161 0.9491 1\n O O57 1 0.6766 0.1041 0.1551 1\n O O58 1 0.7577 0.9841 0.5052 1\n O O59 1 0.6743 0.6990 0.5271 1\n O O60 1 0.4143 0.4014 0.8529 1\n O O61 1 0.5600 0.3958 0.6003 1\n O O62 1 0.7674 0.3897 0.1739 1\n O O63 1 0.8756 0.6365 0.2105 1\n O O64 1 0.7164 0.1131 0.3330 1\n O O65 1 0.6224 0.1721 0.5576 1\n O O66 1 0.7486 0.9086 0.8054 1\n O O67 1 0.9143 0.8921 0.3463 1\n O O68 1 0.5940 0.6422 0.9453 1\n O O69 1 0.8188 0.3922 0.3484 1\n O O70 1 0.5947 0.2379 0.7502 1\n O O71 1 0.8946 0.8531 0.5518 1\n O O72 1 0.7613 0.5898 0.6902 1\n O O73 1 0.8914 0.0554 0.1624 1\n O O74 1 0.7211 0.4935 0.9909 1\n O O75 1 0.8225 0.7784 0.9621 1\n O O76 1 0.9692 0.7969 0.7101 1\n O O77 1 0.9522 0.2950 0.4575 1\n O O78 1 0.9083 0.3056 0.7371 1\n O O79 1 0.8730 0.3204 0.9434 1\n O O80 1 0.9231 0.1054 0.8795 1\n", + "output": "data_image0\n_chemical_formula_structural V9P16O55\n_chemical_formula_sum \"V9 P16 O55\"\n_cell_length_a 10.8290\n_cell_length_b 9.8232\n_cell_length_c 12.9346\n_cell_angle_alpha 83.0419\n_cell_angle_beta 65.9171\n_cell_angle_gamma 109.4820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0602 0.0547 0.1867 1.0000\n V V2 1.0000 0.2059 0.8096 0.5729 1.0000\n V V3 1.0000 0.4375 0.4462 0.2987 1.0000\n V V4 1.0000 0.2929 0.6999 0.9323 1.0000\n V V5 1.0000 0.5000 0.5000 0.5000 1.0000\n V V6 1.0000 0.7071 0.3001 0.0677 1.0000\n V V7 1.0000 0.5625 0.5538 0.7013 1.0000\n V V8 1.0000 0.7941 0.1904 0.4271 1.0000\n V V9 1.0000 0.9398 0.9453 0.8133 1.0000\n P P1 1.0000 0.0524 0.7315 0.1710 1.0000\n P P2 1.0000 0.0899 0.2732 0.3709 1.0000\n P P3 1.0000 0.2656 0.9588 0.7702 1.0000\n P P4 1.0000 0.1921 0.1409 0.5242 1.0000\n P P5 1.0000 0.4515 0.7648 0.3414 1.0000\n P P6 1.0000 0.2311 0.5382 0.7291 1.0000\n P P7 1.0000 0.4065 0.2183 0.1326 1.0000\n P P8 1.0000 0.6853 0.6276 0.0148 1.0000\n P P9 1.0000 0.3147 0.3724 0.9852 1.0000\n P P10 1.0000 0.5935 0.7817 0.8674 1.0000\n P P11 1.0000 0.7689 0.4618 0.2709 1.0000\n P P12 1.0000 0.5485 0.2352 0.6586 1.0000\n P P13 1.0000 0.8079 0.8591 0.4758 1.0000\n P P14 1.0000 0.7344 0.0412 0.2298 1.0000\n P P15 1.0000 0.9101 0.7268 0.6291 1.0000\n P P16 1.0000 0.9476 0.2685 0.8290 1.0000\n O O1 1.0000 0.0769 0.8946 0.1205 1.0000\n O O2 1.0000 0.1270 0.6796 0.0566 1.0000\n O O3 1.0000 0.0917 0.6944 0.2629 1.0000\n O O4 1.0000 0.0478 0.7050 0.5425 1.0000\n O O5 1.0000 0.0308 0.2031 0.2899 1.0000\n O O6 1.0000 0.1775 0.2216 0.0379 1.0000\n O O7 1.0000 0.2789 0.5065 0.0092 1.0000\n O O8 1.0000 0.1086 0.9446 0.8376 1.0000\n O O9 1.0000 0.2387 0.4102 0.3098 1.0000\n O O10 1.0000 0.1054 0.1469 0.4482 1.0000\n O O11 1.0000 0.4053 0.7621 0.2498 1.0000\n O O12 1.0000 0.1812 0.6078 0.6516 1.0000\n O O13 1.0000 0.4060 0.3578 0.0547 1.0000\n O O14 1.0000 0.0857 0.1079 0.6537 1.0000\n O O15 1.0000 0.2514 0.0914 0.1946 1.0000\n O O16 1.0000 0.3776 0.8279 0.4424 1.0000\n O O17 1.0000 0.2836 0.8869 0.6670 1.0000\n O O18 1.0000 0.1244 0.3635 0.7895 1.0000\n O O19 1.0000 0.2326 0.6103 0.8261 1.0000\n O O20 1.0000 0.4400 0.6042 0.3997 1.0000\n O O21 1.0000 0.5857 0.5986 0.1471 1.0000\n O O22 1.0000 0.3257 0.3010 0.4729 1.0000\n O O23 1.0000 0.2423 0.0159 0.4948 1.0000\n O O24 1.0000 0.3234 0.8959 0.8449 1.0000\n O O25 1.0000 0.5358 0.1839 0.0509 1.0000\n O O26 1.0000 0.4639 0.2843 0.2161 1.0000\n O O27 1.0000 0.6291 0.8655 0.2928 1.0000\n O O28 1.0000 0.3883 0.5398 0.6538 1.0000\n O O29 1.0000 0.6117 0.4602 0.3462 1.0000\n O O30 1.0000 0.3709 0.1345 0.7072 1.0000\n O O31 1.0000 0.5361 0.7157 0.7839 1.0000\n O O32 1.0000 0.4642 0.8161 0.9491 1.0000\n O O33 1.0000 0.6766 0.1041 0.1551 1.0000\n O O34 1.0000 0.7577 0.9841 0.5052 1.0000\n O O35 1.0000 0.6743 0.6990 0.5271 1.0000\n O O36 1.0000 0.4143 0.4014 0.8529 1.0000\n O O37 1.0000 0.5600 0.3958 0.6003 1.0000\n O O38 1.0000 0.7674 0.3897 0.1739 1.0000\n O O39 1.0000 0.8756 0.6365 0.2105 1.0000\n O O40 1.0000 0.7164 0.1131 0.3330 1.0000\n O O41 1.0000 0.6224 0.1721 0.5576 1.0000\n O O42 1.0000 0.7486 0.9086 0.8054 1.0000\n O O43 1.0000 0.9143 0.8921 0.3463 1.0000\n O O44 1.0000 0.5940 0.6422 0.9453 1.0000\n O O45 1.0000 0.5947 0.2379 0.7502 1.0000\n O O46 1.0000 0.8946 0.8531 0.5518 1.0000\n O O47 1.0000 0.7613 0.5898 0.6902 1.0000\n O O48 1.0000 0.8914 0.0554 0.1624 1.0000\n O O49 1.0000 0.7211 0.4935 0.9909 1.0000\n O O50 1.0000 0.8225 0.7784 0.9621 1.0000\n O O51 1.0000 0.9692 0.7969 0.7101 1.0000\n O O52 1.0000 0.9522 0.2950 0.4575 1.0000\n O O53 1.0000 0.9083 0.3056 0.7371 1.0000\n O O54 1.0000 0.8730 0.3204 0.9434 1.0000\n O O55 1.0000 0.9231 0.1054 0.8795 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sb3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5318\n_cell_length_b 9.2102\n_cell_length_c 13.1445\n_cell_angle_alpha 92.2371\n_cell_angle_beta 90.4344\n_cell_angle_gamma 90.1343\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb3(PO4)4\n_chemical_formula_sum 'Sb9 P12 O48'\n_cell_volume 1032.0725\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.6415 0.2741 0.1177 1\n Sb Sb1 1 0.1444 0.9047 0.5249 1\n Sb Sb2 1 0.8505 0.4233 0.8171 1\n Sb Sb3 1 0.0064 0.8272 0.8430 1\n Sb Sb4 1 0.4933 0.6799 0.1669 1\n Sb Sb5 1 0.9933 0.4956 0.4874 1\n Sb Sb6 1 0.4296 0.3314 0.8350 1\n Sb Sb7 1 0.0394 0.1468 0.1740 1\n Sb Sb8 1 0.5520 0.0100 0.4904 1\n P P9 1 0.8160 0.7939 0.6161 1\n P P10 1 0.2953 0.6762 0.3843 1\n P P11 1 0.7042 0.9816 0.2551 1\n P P12 1 0.1761 0.5284 0.7137 1\n P P13 1 0.2053 0.1948 0.4045 1\n P P14 1 0.8166 0.1292 0.9400 1\n P P15 1 0.7980 0.4954 0.2724 1\n P P16 1 0.2894 0.0217 0.7450 1\n P P17 1 0.1930 0.8470 0.0624 1\n P P18 1 0.2911 0.3701 0.0702 1\n P P19 1 0.7012 0.6496 0.9515 1\n P P20 1 0.7110 0.3143 0.5913 1\n O O21 1 0.7022 0.0336 0.3693 1\n O O22 1 0.7086 0.3222 0.7153 1\n O O23 1 0.1094 0.9810 0.7642 1\n O O24 1 0.1091 0.6500 0.4117 1\n O O25 1 0.9088 0.5915 0.2238 1\n O O26 1 0.2886 0.1933 0.7562 1\n O O27 1 0.1858 0.8300 0.9396 1\n O O28 1 0.1666 0.5125 0.5958 1\n O O29 1 0.3768 0.8280 0.0877 1\n O O30 1 0.9139 0.9145 0.5625 1\n O O31 1 0.2939 0.8515 0.4071 1\n O O32 1 0.6151 0.8317 0.2512 1\n O O33 1 0.3722 0.1907 0.4440 1\n O O34 1 0.1670 0.0190 0.0805 1\n O O35 1 0.8925 0.3411 0.5661 1\n O O36 1 0.6905 0.1453 0.5737 1\n O O37 1 0.9117 0.2321 0.8712 1\n O O38 1 0.3447 0.4980 0.7492 1\n O O39 1 0.1269 0.3518 0.1171 1\n O O40 1 0.8656 0.1678 0.0543 1\n O O41 1 0.1225 0.3467 0.4093 1\n O O42 1 0.6483 0.8226 0.5840 1\n O O43 1 0.3144 0.6665 0.2652 1\n O O44 1 0.3739 0.5221 0.0843 1\n O O45 1 0.5888 0.7043 0.8770 1\n O O46 1 0.7137 0.4721 0.9486 1\n O O47 1 0.8812 0.6409 0.5840 1\n O O48 1 0.8700 0.9727 0.9153 1\n O O49 1 0.5935 0.4094 0.5474 1\n O O50 1 0.8872 0.6795 0.9235 1\n O O51 1 0.0921 0.0915 0.4637 1\n O O52 1 0.6742 0.6888 0.0674 1\n O O53 1 0.8769 0.9738 0.2212 1\n O O54 1 0.4146 0.9472 0.7993 1\n O O55 1 0.8091 0.5003 0.3945 1\n O O56 1 0.0841 0.7523 0.1140 1\n O O57 1 0.4070 0.5948 0.4451 1\n O O58 1 0.3958 0.2523 0.1156 1\n O O59 1 0.1249 0.6836 0.7493 1\n O O60 1 0.6120 0.5220 0.2425 1\n O O61 1 0.2706 0.3483 0.9516 1\n O O62 1 0.6070 0.0853 0.1887 1\n O O63 1 0.6409 0.1542 0.9389 1\n O O64 1 0.8368 0.8123 0.7343 1\n O O65 1 0.0721 0.4108 0.7621 1\n O O66 1 0.8058 0.3249 0.2431 1\n O O67 1 0.2049 0.1412 0.2901 1\n O O68 1 0.3017 0.9980 0.6224 1\n", + "output": "data_image0\n_chemical_formula_structural Sb9P11O48\n_chemical_formula_sum \"Sb9 P11 O48\"\n_cell_length_a 8.5318\n_cell_length_b 9.2102\n_cell_length_c 13.1445\n_cell_angle_alpha 92.2371\n_cell_angle_beta 90.4344\n_cell_angle_gamma 90.1343\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.6415 0.2741 0.1177 1.0000\n Sb Sb2 1.0000 0.1444 0.9047 0.5249 1.0000\n Sb Sb3 1.0000 0.8505 0.4233 0.8171 1.0000\n Sb Sb4 1.0000 0.0064 0.8272 0.8430 1.0000\n Sb Sb5 1.0000 0.4933 0.6799 0.1669 1.0000\n Sb Sb6 1.0000 0.9933 0.4956 0.4874 1.0000\n Sb Sb7 1.0000 0.4296 0.3314 0.8350 1.0000\n Sb Sb8 1.0000 0.0394 0.1468 0.1740 1.0000\n Sb Sb9 1.0000 0.5520 0.0100 0.4904 1.0000\n P P1 1.0000 0.8160 0.7939 0.6161 1.0000\n P P2 1.0000 0.2953 0.6762 0.3843 1.0000\n P P3 1.0000 0.7042 0.9816 0.2551 1.0000\n P P4 1.0000 0.1761 0.5284 0.7137 1.0000\n P P5 1.0000 0.2053 0.1948 0.4045 1.0000\n P P6 1.0000 0.8166 0.1292 0.9400 1.0000\n P P7 1.0000 0.2894 0.0217 0.7450 1.0000\n P P8 1.0000 0.1930 0.8470 0.0624 1.0000\n P P9 1.0000 0.2911 0.3701 0.0702 1.0000\n P P10 1.0000 0.7012 0.6496 0.9515 1.0000\n P P11 1.0000 0.7110 0.3143 0.5913 1.0000\n O O1 1.0000 0.7022 0.0336 0.3693 1.0000\n O O2 1.0000 0.7086 0.3222 0.7153 1.0000\n O O3 1.0000 0.1094 0.9810 0.7642 1.0000\n O O4 1.0000 0.1091 0.6500 0.4117 1.0000\n O O5 1.0000 0.9088 0.5915 0.2238 1.0000\n O O6 1.0000 0.2886 0.1933 0.7562 1.0000\n O O7 1.0000 0.1858 0.8300 0.9396 1.0000\n O O8 1.0000 0.1666 0.5125 0.5958 1.0000\n O O9 1.0000 0.3768 0.8280 0.0877 1.0000\n O O10 1.0000 0.9139 0.9145 0.5625 1.0000\n O O11 1.0000 0.2939 0.8515 0.4071 1.0000\n O O12 1.0000 0.6151 0.8317 0.2512 1.0000\n O O13 1.0000 0.3722 0.1907 0.4440 1.0000\n O O14 1.0000 0.1670 0.0190 0.0805 1.0000\n O O15 1.0000 0.8925 0.3411 0.5661 1.0000\n O O16 1.0000 0.6905 0.1453 0.5737 1.0000\n O O17 1.0000 0.9117 0.2321 0.8712 1.0000\n O O18 1.0000 0.3447 0.4980 0.7492 1.0000\n O O19 1.0000 0.1269 0.3518 0.1171 1.0000\n O O20 1.0000 0.8656 0.1678 0.0543 1.0000\n O O21 1.0000 0.1225 0.3467 0.4093 1.0000\n O O22 1.0000 0.6483 0.8226 0.5840 1.0000\n O O23 1.0000 0.3144 0.6665 0.2652 1.0000\n O O24 1.0000 0.3739 0.5221 0.0843 1.0000\n O O25 1.0000 0.5888 0.7043 0.8770 1.0000\n O O26 1.0000 0.7137 0.4721 0.9486 1.0000\n O O27 1.0000 0.8812 0.6409 0.5840 1.0000\n O O28 1.0000 0.8700 0.9727 0.9153 1.0000\n O O29 1.0000 0.5935 0.4094 0.5474 1.0000\n O O30 1.0000 0.8872 0.6795 0.9235 1.0000\n O O31 1.0000 0.0921 0.0915 0.4637 1.0000\n O O32 1.0000 0.6742 0.6888 0.0674 1.0000\n O O33 1.0000 0.8769 0.9738 0.2212 1.0000\n O O34 1.0000 0.4146 0.9472 0.7993 1.0000\n O O35 1.0000 0.8091 0.5003 0.3945 1.0000\n O O36 1.0000 0.0841 0.7523 0.1140 1.0000\n O O37 1.0000 0.4070 0.5948 0.4451 1.0000\n O O38 1.0000 0.3958 0.2523 0.1156 1.0000\n O O39 1.0000 0.1249 0.6836 0.7493 1.0000\n O O40 1.0000 0.6120 0.5220 0.2425 1.0000\n O O41 1.0000 0.2706 0.3483 0.9516 1.0000\n O O42 1.0000 0.6070 0.0853 0.1887 1.0000\n O O43 1.0000 0.6409 0.1542 0.9389 1.0000\n O O44 1.0000 0.8368 0.8123 0.7343 1.0000\n O O45 1.0000 0.0721 0.4108 0.7621 1.0000\n O O46 1.0000 0.8058 0.3249 0.2431 1.0000\n O O47 1.0000 0.2049 0.1412 0.2901 1.0000\n O O48 1.0000 0.3017 0.9980 0.6224 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NbFe7(PO4)12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8064\n_cell_length_b 8.8349\n_cell_length_c 12.3089\n_cell_angle_alpha 90.1273\n_cell_angle_beta 90.0002\n_cell_angle_gamma 90.1745\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFe7(PO4)12\n_chemical_formula_sum 'Nb1 Fe7 P12 O48'\n_cell_volume 957.6713\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.7471 0.4651 0.6181 1\n Fe Fe1 1 0.2506 0.9641 0.6192 1\n Fe Fe2 1 0.2525 0.5329 0.3824 1\n Fe Fe3 1 0.2484 0.0349 0.1188 1\n Fe Fe4 1 0.2496 0.4646 0.8817 1\n Fe Fe5 1 0.7510 0.5376 0.1191 1\n Fe Fe6 1 0.7521 0.9633 0.8808 1\n Fe Fe7 1 0.7500 0.0384 0.3807 1\n P P8 1 0.0344 0.2479 0.4985 1\n P P9 1 0.4696 0.7497 0.0004 1\n P P10 1 0.5309 0.2505 0.0008 1\n P P11 1 0.9687 0.7512 0.4987 1\n P P12 1 0.1081 0.3938 0.1442 1\n P P13 1 0.1103 0.1064 0.8562 1\n P P14 1 0.3850 0.6053 0.6459 1\n P P15 1 0.3887 0.8942 0.3554 1\n P P16 1 0.6102 0.1027 0.6440 1\n P P17 1 0.6103 0.3939 0.3526 1\n P P18 1 0.8920 0.6094 0.8582 1\n P P19 1 0.8895 0.8946 0.1448 1\n O O20 1 0.0653 0.6545 0.4222 1\n O O21 1 0.0658 0.8402 0.5806 1\n O O22 1 0.0637 0.9111 0.1437 1\n O O23 1 0.0646 0.5906 0.8615 1\n O O24 1 0.1283 0.1426 0.5703 1\n O O25 1 0.1398 0.3514 0.4340 1\n O O26 1 0.1789 0.4464 0.0363 1\n O O27 1 0.1769 0.0553 0.9658 1\n O O28 1 0.1478 0.2264 0.1637 1\n O O29 1 0.1477 0.2746 0.8372 1\n O O30 1 0.1734 0.4951 0.2338 1\n O O31 1 0.1827 0.0055 0.7690 1\n O O32 1 0.3200 0.9969 0.2686 1\n O O33 1 0.3115 0.5046 0.7312 1\n O O34 1 0.3554 0.7743 0.6645 1\n O O35 1 0.3505 0.7266 0.3347 1\n O O36 1 0.3291 0.5601 0.5323 1\n O O37 1 0.3231 0.9399 0.4667 1\n O O38 1 0.3653 0.8520 0.0682 1\n O O39 1 0.3711 0.6448 0.9302 1\n O O40 1 0.4362 0.0922 0.6403 1\n O O41 1 0.4376 0.4131 0.3473 1\n O O42 1 0.4331 0.1563 0.0793 1\n O O43 1 0.4356 0.3422 0.9195 1\n O O44 1 0.5654 0.6583 0.0817 1\n O O45 1 0.5674 0.8432 0.9216 1\n O O46 1 0.5610 0.5810 0.6509 1\n O O47 1 0.5623 0.9135 0.3579 1\n O O48 1 0.6287 0.3550 0.0718 1\n O O49 1 0.6353 0.1479 0.9332 1\n O O50 1 0.6768 0.0590 0.5333 1\n O O51 1 0.6670 0.4372 0.4687 1\n O O52 1 0.6496 0.2273 0.3313 1\n O O53 1 0.6521 0.2728 0.6659 1\n O O54 1 0.6893 0.4987 0.2715 1\n O O55 1 0.6768 0.0027 0.7326 1\n O O56 1 0.8188 0.9963 0.2318 1\n O O57 1 0.8271 0.5079 0.7642 1\n O O58 1 0.8530 0.7267 0.1651 1\n O O59 1 0.8535 0.7746 0.8334 1\n O O60 1 0.8190 0.5561 0.9640 1\n O O61 1 0.8250 0.9427 0.0340 1\n O O62 1 0.8604 0.6469 0.5649 1\n O O63 1 0.8692 0.8575 0.4317 1\n O O64 1 0.9366 0.0894 0.8575 1\n O O65 1 0.9343 0.4086 0.1385 1\n O O66 1 0.9377 0.1559 0.4182 1\n O O67 1 0.9310 0.3436 0.5747 1\n", + "output": "data_image0\n_chemical_formula_structural NbFe7P12O47\n_chemical_formula_sum \"Nb1 Fe7 P12 O47\"\n_cell_length_a 8.8064\n_cell_length_b 8.8349\n_cell_length_c 12.3089\n_cell_angle_alpha 90.1273\n_cell_angle_beta 90.0002\n_cell_angle_gamma 90.1745\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.7471 0.4651 0.6181 1.0000\n Fe Fe1 1.0000 0.2506 0.9641 0.6192 1.0000\n Fe Fe2 1.0000 0.2525 0.5329 0.3824 1.0000\n Fe Fe3 1.0000 0.2484 0.0349 0.1188 1.0000\n Fe Fe4 1.0000 0.2496 0.4646 0.8817 1.0000\n Fe Fe5 1.0000 0.7510 0.5376 0.1191 1.0000\n Fe Fe6 1.0000 0.7521 0.9633 0.8808 1.0000\n Fe Fe7 1.0000 0.7500 0.0384 0.3807 1.0000\n P P1 1.0000 0.0344 0.2479 0.4985 1.0000\n P P2 1.0000 0.4696 0.7497 0.0004 1.0000\n P P3 1.0000 0.5309 0.2505 0.0008 1.0000\n P P4 1.0000 0.9687 0.7512 0.4987 1.0000\n P P5 1.0000 0.1081 0.3938 0.1442 1.0000\n P P6 1.0000 0.1103 0.1064 0.8562 1.0000\n P P7 1.0000 0.3850 0.6053 0.6459 1.0000\n P P8 1.0000 0.3887 0.8942 0.3554 1.0000\n P P9 1.0000 0.6102 0.1027 0.6440 1.0000\n P P10 1.0000 0.6103 0.3939 0.3526 1.0000\n P P11 1.0000 0.8920 0.6094 0.8582 1.0000\n P P12 1.0000 0.8895 0.8946 0.1448 1.0000\n O O1 1.0000 0.0653 0.6545 0.4222 1.0000\n O O2 1.0000 0.0658 0.8402 0.5806 1.0000\n O O3 1.0000 0.0637 0.9111 0.1437 1.0000\n O O4 1.0000 0.0646 0.5906 0.8615 1.0000\n O O5 1.0000 0.1283 0.1426 0.5703 1.0000\n O O6 1.0000 0.1398 0.3514 0.4340 1.0000\n O O7 1.0000 0.1769 0.0553 0.9658 1.0000\n O O8 1.0000 0.1478 0.2264 0.1637 1.0000\n O O9 1.0000 0.1477 0.2746 0.8372 1.0000\n O O10 1.0000 0.1734 0.4951 0.2338 1.0000\n O O11 1.0000 0.1827 0.0055 0.7690 1.0000\n O O12 1.0000 0.3200 0.9969 0.2686 1.0000\n O O13 1.0000 0.3115 0.5046 0.7312 1.0000\n O O14 1.0000 0.3554 0.7743 0.6645 1.0000\n O O15 1.0000 0.3505 0.7266 0.3347 1.0000\n O O16 1.0000 0.3291 0.5601 0.5323 1.0000\n O O17 1.0000 0.3231 0.9399 0.4667 1.0000\n O O18 1.0000 0.3653 0.8520 0.0682 1.0000\n O O19 1.0000 0.3711 0.6448 0.9302 1.0000\n O O20 1.0000 0.4362 0.0922 0.6403 1.0000\n O O21 1.0000 0.4376 0.4131 0.3473 1.0000\n O O22 1.0000 0.4331 0.1563 0.0793 1.0000\n O O23 1.0000 0.4356 0.3422 0.9195 1.0000\n O O24 1.0000 0.5654 0.6583 0.0817 1.0000\n O O25 1.0000 0.5674 0.8432 0.9216 1.0000\n O O26 1.0000 0.5610 0.5810 0.6509 1.0000\n O O27 1.0000 0.5623 0.9135 0.3579 1.0000\n O O28 1.0000 0.6287 0.3550 0.0718 1.0000\n O O29 1.0000 0.6353 0.1479 0.9332 1.0000\n O O30 1.0000 0.6768 0.0590 0.5333 1.0000\n O O31 1.0000 0.6670 0.4372 0.4687 1.0000\n O O32 1.0000 0.6496 0.2273 0.3313 1.0000\n O O33 1.0000 0.6521 0.2728 0.6659 1.0000\n O O34 1.0000 0.6893 0.4987 0.2715 1.0000\n O O35 1.0000 0.6768 0.0027 0.7326 1.0000\n O O36 1.0000 0.8188 0.9963 0.2318 1.0000\n O O37 1.0000 0.8271 0.5079 0.7642 1.0000\n O O38 1.0000 0.8530 0.7267 0.1651 1.0000\n O O39 1.0000 0.8535 0.7746 0.8334 1.0000\n O O40 1.0000 0.8190 0.5561 0.9640 1.0000\n O O41 1.0000 0.8250 0.9427 0.0340 1.0000\n O O42 1.0000 0.8604 0.6469 0.5649 1.0000\n O O43 1.0000 0.8692 0.8575 0.4317 1.0000\n O O44 1.0000 0.9366 0.0894 0.8575 1.0000\n O O45 1.0000 0.9342 0.4086 0.1385 1.0000\n O O46 1.0000 0.9377 0.1559 0.4182 1.0000\n O O47 1.0000 0.9310 0.3436 0.5747 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2854\n_cell_length_b 5.2951\n_cell_length_c 6.2852\n_cell_angle_alpha 94.9300\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9393\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CO3\n_chemical_formula_sum 'Na4 C2 O6'\n_cell_volume 151.6785\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Na Na1 1 0.0000 0.0000 0.5000 1\n Na Na2 1 0.6738 0.3476 0.7713 1\n Na Na3 1 0.3262 0.6524 0.2287 1\n C C4 1 0.6697 0.3393 0.2452 1\n C C5 1 0.3303 0.6607 0.7548 1\n O O6 1 0.8145 0.2022 0.2604 1\n O O7 1 0.3877 0.2022 0.2604 1\n O O8 1 0.1855 0.7978 0.7396 1\n O O9 1 0.6123 0.7978 0.7396 1\n O O10 1 0.8075 0.6150 0.2117 1\n O O11 1 0.1925 0.3850 0.7883 1\n", + "output": "data_image0\n_chemical_formula_structural Na3C2O6\n_chemical_formula_sum \"Na3 C2 O6\"\n_cell_length_a 5.2854\n_cell_length_b 5.2951\n_cell_length_c 6.2852\n_cell_angle_alpha 94.9300\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9393\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na2 1.0000 0.0000 0.0000 0.5000 1.0000\n Na Na3 1.0000 0.3262 0.6524 0.2287 1.0000\n C C1 1.0000 0.6697 0.3393 0.2452 1.0000\n C C2 1.0000 0.3303 0.6607 0.7548 1.0000\n O O1 1.0000 0.8145 0.2022 0.2604 1.0000\n O O2 1.0000 0.3877 0.2022 0.2604 1.0000\n O O3 1.0000 0.1855 0.7978 0.7396 1.0000\n O O4 1.0000 0.6123 0.7978 0.7396 1.0000\n O O5 1.0000 0.8075 0.6150 0.2117 1.0000\n O O6 1.0000 0.1925 0.3850 0.7883 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3976\n_cell_length_b 5.2715\n_cell_length_c 6.7445\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg4 F8'\n_cell_volume 120.7974\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.2630 0.0846 1\n Mg Mg1 1 0.2500 0.7630 0.4154 1\n Mg Mg2 1 0.7500 0.7370 0.9154 1\n Mg Mg3 1 0.7500 0.2370 0.5846 1\n F F4 1 0.2500 0.8756 0.0999 1\n F F5 1 0.2500 0.3756 0.4001 1\n F F6 1 0.7500 0.1244 0.9001 1\n F F7 1 0.7500 0.6244 0.5999 1\n F F8 1 0.2500 0.5142 0.8586 1\n F F9 1 0.2500 0.0142 0.6414 1\n F F10 1 0.7500 0.4858 0.1414 1\n F F11 1 0.7500 0.9858 0.3586 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4F7\n_chemical_formula_sum \"Mg4 F7\"\n_cell_length_a 3.3976\n_cell_length_b 5.2715\n_cell_length_c 6.7445\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2500 0.2630 0.0846 1.0000\n Mg Mg2 1.0000 0.2500 0.7630 0.4154 1.0000\n Mg Mg3 1.0000 0.7500 0.7370 0.9154 1.0000\n Mg Mg4 1.0000 0.7500 0.2370 0.5846 1.0000\n F F1 1.0000 0.2500 0.8756 0.0999 1.0000\n F F2 1.0000 0.2500 0.3756 0.4001 1.0000\n F F3 1.0000 0.7500 0.1244 0.9001 1.0000\n F F4 1.0000 0.7500 0.6244 0.5999 1.0000\n F F5 1.0000 0.2500 0.5142 0.8586 1.0000\n F F6 1.0000 0.2500 0.0142 0.6414 1.0000\n F F7 1.0000 0.7500 0.9858 0.3586 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_POsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7771\n_cell_length_b 5.7716\n_cell_length_c 5.8402\n_cell_angle_alpha 69.3683\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural POsS\n_chemical_formula_sum 'P4 Os4 S4'\n_cell_volume 182.2419\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.1229 0.8497 0.8744 1\n P P1 1 0.6229 0.1503 0.6256 1\n P P2 1 0.8771 0.1503 0.1256 1\n P P3 1 0.3771 0.8497 0.3744 1\n Os Os4 1 0.4971 0.7271 0.7924 1\n Os Os5 1 0.9971 0.2729 0.7076 1\n Os Os6 1 0.5029 0.2729 0.2076 1\n Os Os7 1 0.0029 0.7271 0.2924 1\n S S8 1 0.8779 0.6633 0.6915 1\n S S9 1 0.3779 0.3367 0.8085 1\n S S10 1 0.1221 0.3367 0.3085 1\n S S11 1 0.6221 0.6633 0.1915 1\n", + "output": "data_image0\n_chemical_formula_structural P3Os4S4\n_chemical_formula_sum \"P3 Os4 S4\"\n_cell_length_a 5.7771\n_cell_length_b 5.7716\n_cell_length_c 5.8402\n_cell_angle_alpha 69.3683\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.1229 0.8497 0.8744 1.0000\n P P2 1.0000 0.8771 0.1503 0.1256 1.0000\n P P3 1.0000 0.3771 0.8497 0.3744 1.0000\n Os Os1 1.0000 0.4971 0.7271 0.7924 1.0000\n Os Os2 1.0000 0.9971 0.2729 0.7076 1.0000\n Os Os3 1.0000 0.5029 0.2729 0.2076 1.0000\n Os Os4 1.0000 0.0029 0.7271 0.2924 1.0000\n S S1 1.0000 0.8779 0.6633 0.6915 1.0000\n S S2 1.0000 0.3779 0.3367 0.8085 1.0000\n S S3 1.0000 0.1221 0.3367 0.3085 1.0000\n S S4 1.0000 0.6221 0.6633 0.1915 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ErZnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0493\n_cell_length_b 6.8897\n_cell_length_c 8.1249\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZnPt\n_chemical_formula_sum 'Er4 Zn4 Pt4'\n_cell_volume 226.6697\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.2500 0.0454 0.3147 1\n Er Er1 1 0.2500 0.5454 0.1853 1\n Er Er2 1 0.7500 0.9546 0.6853 1\n Er Er3 1 0.7500 0.4546 0.8147 1\n Zn Zn4 1 0.2500 0.6343 0.5632 1\n Zn Zn5 1 0.2500 0.1343 0.9368 1\n Zn Zn6 1 0.7500 0.3657 0.4368 1\n Zn Zn7 1 0.7500 0.8657 0.0632 1\n Pt Pt8 1 0.2500 0.2490 0.6226 1\n Pt Pt9 1 0.2500 0.7490 0.8774 1\n Pt Pt10 1 0.7500 0.7510 0.3774 1\n Pt Pt11 1 0.7500 0.2510 0.1226 1\n", + "output": "data_image0\n_chemical_formula_structural Er4Zn4Pt3\n_chemical_formula_sum \"Er4 Zn4 Pt3\"\n_cell_length_a 4.0493\n_cell_length_b 6.8897\n_cell_length_c 8.1249\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.2500 0.0454 0.3147 1.0000\n Er Er2 1.0000 0.2500 0.5454 0.1853 1.0000\n Er Er3 1.0000 0.7500 0.9546 0.6853 1.0000\n Er Er4 1.0000 0.7500 0.4546 0.8147 1.0000\n Zn Zn1 1.0000 0.2500 0.6343 0.5632 1.0000\n Zn Zn2 1.0000 0.2500 0.1343 0.9368 1.0000\n Zn Zn3 1.0000 0.7500 0.3657 0.4368 1.0000\n Zn Zn4 1.0000 0.7500 0.8657 0.0632 1.0000\n Pt Pt1 1.0000 0.2500 0.2490 0.6226 1.0000\n Pt Pt2 1.0000 0.2500 0.7490 0.8774 1.0000\n Pt Pt3 1.0000 0.7500 0.7510 0.3774 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li8BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3062\n_cell_length_b 5.3062\n_cell_length_c 5.3062\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8BiO3\n_chemical_formula_sum 'Li8 Bi1 O3'\n_cell_volume 149.3973\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2753 0.2753 0.2753 1\n Li Li1 1 0.7247 0.7247 0.2753 1\n Li Li2 1 0.7247 0.2753 0.7247 1\n Li Li3 1 0.2753 0.7247 0.7247 1\n Li Li4 1 0.2753 0.2753 0.7247 1\n Li Li5 1 0.7247 0.7247 0.7247 1\n Li Li6 1 0.7247 0.2753 0.2753 1\n Li Li7 1 0.2753 0.7247 0.2753 1\n Bi Bi8 1 0.0000 0.0000 0.0000 1\n O O9 1 0.0000 0.5000 0.5000 1\n O O10 1 0.5000 0.5000 0.0000 1\n O O11 1 0.5000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Li8BiO2\n_chemical_formula_sum \"Li8 Bi1 O2\"\n_cell_length_a 5.3062\n_cell_length_b 5.3062\n_cell_length_c 5.3062\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2753 0.2753 0.2753 1.0000\n Li Li2 1.0000 0.7247 0.7247 0.2753 1.0000\n Li Li3 1.0000 0.7247 0.2753 0.7247 1.0000\n Li Li4 1.0000 0.2753 0.7247 0.7247 1.0000\n Li Li5 1.0000 0.2753 0.2753 0.7247 1.0000\n Li Li6 1.0000 0.7247 0.7247 0.7247 1.0000\n Li Li7 1.0000 0.7247 0.2753 0.2753 1.0000\n Li Li8 1.0000 0.2753 0.7247 0.2753 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O2 1.0000 0.5000 0.0000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GdNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0055\n_cell_length_b 5.0055\n_cell_length_c 6.9699\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdNi4B\n_chemical_formula_sum 'Gd2 Ni8 B2'\n_cell_volume 151.2362\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.0000 0.0000 1\n Gd Gd1 1 0.0000 0.0000 0.5000 1\n Ni Ni2 1 0.6667 0.3333 0.0000 1\n Ni Ni3 1 0.3333 0.6667 0.0000 1\n Ni Ni4 1 0.5000 0.5000 0.7073 1\n Ni Ni5 1 0.5000 0.0000 0.7073 1\n Ni Ni6 1 0.0000 0.5000 0.7073 1\n Ni Ni7 1 0.5000 0.5000 0.2927 1\n Ni Ni8 1 0.5000 0.0000 0.2927 1\n Ni Ni9 1 0.0000 0.5000 0.2927 1\n B B10 1 0.6667 0.3333 0.5000 1\n B B11 1 0.3333 0.6667 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural GdNi8B2\n_chemical_formula_sum \"Gd1 Ni8 B2\"\n_cell_length_a 5.0055\n_cell_length_b 5.0055\n_cell_length_c 6.9699\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni1 1.0000 0.6667 0.3333 0.0000 1.0000\n Ni Ni2 1.0000 0.3333 0.6667 0.0000 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 0.7073 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.7073 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.7073 1.0000\n Ni Ni6 1.0000 0.5000 0.5000 0.2927 1.0000\n Ni Ni7 1.0000 0.5000 0.0000 0.2927 1.0000\n Ni Ni8 1.0000 0.0000 0.5000 0.2927 1.0000\n B B1 1.0000 0.6667 0.3333 0.5000 1.0000\n B B2 1.0000 0.3333 0.6667 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5050\n_cell_length_b 5.4338\n_cell_length_c 5.4365\n_cell_angle_alpha 67.9857\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 123.3772\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5042 0.7452 0.7508 1\n V V1 1 0.0042 0.7548 0.2492 1\n V V2 1 0.4958 0.2548 0.2492 1\n V V3 1 0.9958 0.2452 0.7508 1\n O O4 1 0.2983 0.4009 0.8998 1\n O O5 1 0.7983 0.0991 0.1002 1\n O O6 1 0.7017 0.5991 0.1002 1\n O O7 1 0.2017 0.9009 0.8998 1\n O O8 1 0.7986 0.6009 0.5992 1\n O O9 1 0.2986 0.8991 0.4008 1\n O O10 1 0.2014 0.3991 0.4008 1\n O O11 1 0.7014 0.1009 0.5992 1\n", + "output": "data_image0\n_chemical_formula_structural V4O7\n_chemical_formula_sum \"V4 O7\"\n_cell_length_a 4.5050\n_cell_length_b 5.4338\n_cell_length_c 5.4365\n_cell_angle_alpha 67.9857\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5042 0.7452 0.7508 1.0000\n V V2 1.0000 0.0042 0.7548 0.2492 1.0000\n V V3 1.0000 0.4958 0.2548 0.2492 1.0000\n V V4 1.0000 0.9958 0.2452 0.7508 1.0000\n O O1 1.0000 0.2983 0.4009 0.8998 1.0000\n O O2 1.0000 0.7017 0.5991 0.1002 1.0000\n O O3 1.0000 0.2017 0.9009 0.8998 1.0000\n O O4 1.0000 0.7986 0.6009 0.5992 1.0000\n O O5 1.0000 0.2986 0.8991 0.4008 1.0000\n O O6 1.0000 0.2014 0.3991 0.4008 1.0000\n O O7 1.0000 0.7014 0.1009 0.5992 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TaRh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0140\n_cell_length_b 5.4765\n_cell_length_c 8.2201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRh2\n_chemical_formula_sum 'Ta4 Rh8'\n_cell_volume 180.6999\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.7500 0.1639 0.6027 1\n Ta Ta1 1 0.7500 0.6639 0.8973 1\n Ta Ta2 1 0.2500 0.8361 0.3973 1\n Ta Ta3 1 0.2500 0.3361 0.1027 1\n Rh Rh4 1 0.7500 0.1473 0.9262 1\n Rh Rh5 1 0.7500 0.6473 0.5738 1\n Rh Rh6 1 0.2500 0.8527 0.0739 1\n Rh Rh7 1 0.2500 0.3527 0.4261 1\n Rh Rh8 1 0.7500 0.0875 0.2682 1\n Rh Rh9 1 0.7500 0.5875 0.2318 1\n Rh Rh10 1 0.2500 0.9125 0.7318 1\n Rh Rh11 1 0.2500 0.4125 0.7682 1\n", + "output": "data_image0\n_chemical_formula_structural Ta4Rh7\n_chemical_formula_sum \"Ta4 Rh7\"\n_cell_length_a 4.0140\n_cell_length_b 5.4765\n_cell_length_c 8.2201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.7500 0.1639 0.6027 1.0000\n Ta Ta2 1.0000 0.7500 0.6639 0.8973 1.0000\n Ta Ta3 1.0000 0.2500 0.8361 0.3973 1.0000\n Ta Ta4 1.0000 0.2500 0.3361 0.1027 1.0000\n Rh Rh1 1.0000 0.7500 0.1473 0.9262 1.0000\n Rh Rh2 1.0000 0.2500 0.8527 0.0739 1.0000\n Rh Rh3 1.0000 0.2500 0.3527 0.4261 1.0000\n Rh Rh4 1.0000 0.7500 0.0875 0.2682 1.0000\n Rh Rh5 1.0000 0.7500 0.5875 0.2318 1.0000\n Rh Rh6 1.0000 0.2500 0.9125 0.7318 1.0000\n Rh Rh7 1.0000 0.2500 0.4125 0.7682 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr2In8Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7015\n_cell_length_b 4.7015\n_cell_length_c 12.3850\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2In8Co\n_chemical_formula_sum 'Pr2 In8 Co1'\n_cell_volume 273.7589\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.0000 0.6954 1\n Pr Pr1 1 0.0000 0.0000 0.3046 1\n In In2 1 0.5000 0.0000 0.8836 1\n In In3 1 0.0000 0.5000 0.8836 1\n In In4 1 0.5000 0.0000 0.1164 1\n In In5 1 0.0000 0.5000 0.1164 1\n In In6 1 0.5000 0.0000 0.5000 1\n In In7 1 0.0000 0.5000 0.5000 1\n In In8 1 0.5000 0.5000 0.6975 1\n In In9 1 0.5000 0.5000 0.3025 1\n Co Co10 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pr2In7Co\n_chemical_formula_sum \"Pr2 In7 Co1\"\n_cell_length_a 4.7015\n_cell_length_b 4.7015\n_cell_length_c 12.3850\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.0000 0.6954 1.0000\n Pr Pr2 1.0000 0.0000 0.0000 0.3046 1.0000\n In In1 1.0000 0.5000 0.0000 0.8836 1.0000\n In In2 1.0000 0.0000 0.5000 0.8836 1.0000\n In In3 1.0000 0.5000 0.0000 0.1164 1.0000\n In In4 1.0000 0.0000 0.5000 0.1164 1.0000\n In In5 1.0000 0.5000 0.0000 0.5000 1.0000\n In In6 1.0000 0.0000 0.5000 0.5000 1.0000\n In In7 1.0000 0.5000 0.5000 0.3025 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NdSbSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2164\n_cell_length_b 4.2256\n_cell_length_c 18.3384\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSbSe\n_chemical_formula_sum 'Nd4 Sb4 Se4'\n_cell_volume 326.7317\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.7500 0.2344 0.8521 1\n Nd Nd1 1 0.7500 0.2656 0.3521 1\n Nd Nd2 1 0.2500 0.7656 0.1479 1\n Nd Nd3 1 0.2500 0.7344 0.6479 1\n Sb Sb4 1 0.2500 0.2338 0.5007 1\n Sb Sb5 1 0.2500 0.2662 0.0007 1\n Sb Sb6 1 0.7500 0.7662 0.4993 1\n Sb Sb7 1 0.7500 0.7338 0.9993 1\n Se Se8 1 0.7500 0.2360 0.6866 1\n Se Se9 1 0.7500 0.2640 0.1866 1\n Se Se10 1 0.2500 0.7640 0.3134 1\n Se Se11 1 0.2500 0.7360 0.8134 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Sb3Se4\n_chemical_formula_sum \"Nd4 Sb3 Se4\"\n_cell_length_a 4.2164\n_cell_length_b 4.2256\n_cell_length_c 18.3384\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.7500 0.2344 0.8521 1.0000\n Nd Nd2 1.0000 0.7500 0.2656 0.3521 1.0000\n Nd Nd3 1.0000 0.2500 0.7656 0.1479 1.0000\n Nd Nd4 1.0000 0.2500 0.7344 0.6479 1.0000\n Sb Sb1 1.0000 0.2500 0.2338 0.5007 1.0000\n Sb Sb2 1.0000 0.2500 0.2662 0.0007 1.0000\n Sb Sb3 1.0000 0.7500 0.7662 0.4993 1.0000\n Se Se1 1.0000 0.7500 0.2360 0.6866 1.0000\n Se Se2 1.0000 0.7500 0.2640 0.1866 1.0000\n Se Se3 1.0000 0.2500 0.7640 0.3134 1.0000\n Se Se4 1.0000 0.2500 0.7360 0.8134 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li6PClO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8957\n_cell_length_b 5.8957\n_cell_length_c 5.8957\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6PClO5\n_chemical_formula_sum 'Li6 P1 Cl1 O5'\n_cell_volume 144.9078\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9828 0.5172 0.9828 1\n Li Li1 1 0.5172 0.9828 0.9828 1\n Li Li2 1 0.5172 0.5172 0.9828 1\n Li Li3 1 0.5172 0.9828 0.5172 1\n Li Li4 1 0.9828 0.9828 0.5172 1\n Li Li5 1 0.9828 0.5172 0.5172 1\n P P6 1 0.5000 0.5000 0.5000 1\n Cl Cl7 1 0.0000 0.0000 0.0000 1\n O O8 1 0.8240 0.3920 0.3920 1\n O O9 1 0.3920 0.8240 0.3920 1\n O O10 1 0.3920 0.3920 0.3920 1\n O O11 1 0.3920 0.3920 0.8240 1\n O O12 1 0.7500 0.7500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Li5PClO5\n_chemical_formula_sum \"Li5 P1 Cl1 O5\"\n_cell_length_a 5.8957\n_cell_length_b 5.8957\n_cell_length_c 5.8957\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9828 0.5172 0.9828 1.0000\n Li Li2 1.0000 0.5172 0.9828 0.9828 1.0000\n Li Li3 1.0000 0.5172 0.9828 0.5172 1.0000\n Li Li4 1.0000 0.9828 0.9828 0.5172 1.0000\n Li Li5 1.0000 0.9828 0.5172 0.5172 1.0000\n P P1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cl Cl1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8240 0.3920 0.3920 1.0000\n O O2 1.0000 0.3920 0.8240 0.3920 1.0000\n O O3 1.0000 0.3920 0.3920 0.3920 1.0000\n O O4 1.0000 0.3920 0.3920 0.8240 1.0000\n O O5 1.0000 0.7500 0.7500 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ni(N4O3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5492\n_cell_length_b 5.5492\n_cell_length_c 5.5492\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(N4O3)2\n_chemical_formula_sum 'Ni1 N8 O6'\n_cell_volume 120.8279\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.0000 1\n N N1 1 0.2388 0.7612 0.2388 1\n N N2 1 0.7612 0.2388 0.7612 1\n N N3 1 0.2388 0.2388 0.7612 1\n N N4 1 0.7612 0.7612 0.2388 1\n N N5 1 0.7612 0.2388 0.2388 1\n N N6 1 0.2388 0.7612 0.7612 1\n N N7 1 0.7500 0.7500 0.7500 1\n N N8 1 0.2500 0.2500 0.2500 1\n O O9 1 0.5000 0.0000 0.0000 1\n O O10 1 0.0000 0.5000 0.5000 1\n O O11 1 0.0000 0.5000 0.0000 1\n O O12 1 0.5000 0.0000 0.5000 1\n O O13 1 0.0000 0.0000 0.5000 1\n O O14 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural NiN7O6\n_chemical_formula_sum \"Ni1 N7 O6\"\n_cell_length_a 5.5492\n_cell_length_b 5.5492\n_cell_length_c 5.5492\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2388 0.7612 0.2388 1.0000\n N N2 1.0000 0.7612 0.2388 0.7612 1.0000\n N N3 1.0000 0.2388 0.2388 0.7612 1.0000\n N N4 1.0000 0.7612 0.7612 0.2388 1.0000\n N N5 1.0000 0.7612 0.2388 0.2388 1.0000\n N N6 1.0000 0.2388 0.7612 0.7612 1.0000\n N N7 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O3 1.0000 0.0000 0.5000 0.0000 1.0000\n O O4 1.0000 0.5000 0.0000 0.5000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe(BO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4243\n_cell_length_b 9.1384\n_cell_length_c 5.6232\n_cell_angle_alpha 90.0005\n_cell_angle_beta 90.0002\n_cell_angle_gamma 99.4960\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(BO2)2\n_chemical_formula_sum 'Fe4 B8 O16'\n_cell_volume 224.2386\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.7499 0.0000 0.3488 1\n Fe Fe1 1 0.7499 0.5000 0.1512 1\n Fe Fe2 1 0.2499 0.5000 0.8488 1\n Fe Fe3 1 0.2499 0.0000 0.6512 1\n B B4 1 0.3116 0.1864 0.1077 1\n B B5 1 0.8117 0.6864 0.6077 1\n B B6 1 0.1884 0.8136 0.1078 1\n B B7 1 0.6883 0.3136 0.6077 1\n B B8 1 0.6884 0.8136 0.8923 1\n B B9 1 0.1884 0.3136 0.3923 1\n B B10 1 0.8117 0.1864 0.8923 1\n B B11 1 0.3117 0.6864 0.3923 1\n O O12 1 0.8344 0.3531 0.8477 1\n O O13 1 0.3344 0.8532 0.3477 1\n O O14 1 0.6656 0.6468 0.8478 1\n O O15 1 0.1656 0.1468 0.3477 1\n O O16 1 0.1656 0.6468 0.1523 1\n O O17 1 0.6656 0.1468 0.6522 1\n O O18 1 0.3344 0.3532 0.1523 1\n O O19 1 0.8344 0.8532 0.6523 1\n O O20 1 0.6055 0.1393 0.0867 1\n O O21 1 0.1055 0.6393 0.5867 1\n O O22 1 0.8945 0.8608 0.0867 1\n O O23 1 0.3945 0.3607 0.5867 1\n O O24 1 0.3945 0.8608 0.9133 1\n O O25 1 0.8945 0.3608 0.4133 1\n O O26 1 0.1055 0.1393 0.9133 1\n O O27 1 0.6055 0.6392 0.4133 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4B7O16\n_chemical_formula_sum \"Fe4 B7 O16\"\n_cell_length_a 4.4243\n_cell_length_b 9.1384\n_cell_length_c 5.6232\n_cell_angle_alpha 90.0005\n_cell_angle_beta 90.0002\n_cell_angle_gamma 99.4960\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.7499 0.0000 0.3488 1.0000\n Fe Fe2 1.0000 0.7499 0.5000 0.1512 1.0000\n Fe Fe3 1.0000 0.2499 0.5000 0.8488 1.0000\n Fe Fe4 1.0000 0.2499 0.0000 0.6512 1.0000\n B B1 1.0000 0.8117 0.6864 0.6077 1.0000\n B B2 1.0000 0.1884 0.8136 0.1078 1.0000\n B B3 1.0000 0.6883 0.3136 0.6077 1.0000\n B B4 1.0000 0.6884 0.8136 0.8923 1.0000\n B B5 1.0000 0.1884 0.3136 0.3923 1.0000\n B B6 1.0000 0.8117 0.1864 0.8923 1.0000\n B B7 1.0000 0.3117 0.6864 0.3923 1.0000\n O O1 1.0000 0.8344 0.3531 0.8477 1.0000\n O O2 1.0000 0.3344 0.8532 0.3477 1.0000\n O O3 1.0000 0.6656 0.6468 0.8478 1.0000\n O O4 1.0000 0.1656 0.1468 0.3477 1.0000\n O O5 1.0000 0.1656 0.6468 0.1523 1.0000\n O O6 1.0000 0.6656 0.1468 0.6522 1.0000\n O O7 1.0000 0.3344 0.3532 0.1523 1.0000\n O O8 1.0000 0.8344 0.8532 0.6523 1.0000\n O O9 1.0000 0.6055 0.1393 0.0867 1.0000\n O O10 1.0000 0.1055 0.6393 0.5867 1.0000\n O O11 1.0000 0.8945 0.8608 0.0867 1.0000\n O O12 1.0000 0.3945 0.3607 0.5867 1.0000\n O O13 1.0000 0.3945 0.8608 0.9133 1.0000\n O O14 1.0000 0.8945 0.3608 0.4133 1.0000\n O O15 1.0000 0.1055 0.1393 0.9133 1.0000\n O O16 1.0000 0.6055 0.6392 0.4133 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe5SiB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5095\n_cell_length_b 5.5095\n_cell_length_c 6.4494\n_cell_angle_alpha 115.2859\n_cell_angle_beta 115.2859\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5SiB2\n_chemical_formula_sum 'Fe10 Si2 B4'\n_cell_volume 156.0162\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0327 0.5327 0.7276 1\n Fe Fe1 1 0.6949 0.1949 0.7276 1\n Fe Fe2 1 0.1949 0.0327 0.7276 1\n Fe Fe3 1 0.5327 0.6949 0.7276 1\n Fe Fe4 1 0.9673 0.4673 0.2724 1\n Fe Fe5 1 0.3051 0.8051 0.2724 1\n Fe Fe6 1 0.8051 0.9673 0.2724 1\n Fe Fe7 1 0.4673 0.3051 0.2724 1\n Fe Fe8 1 0.5000 0.5000 0.0000 1\n Fe Fe9 1 0.0000 0.0000 0.0000 1\n Si Si10 1 0.2500 0.2500 0.5000 1\n Si Si11 1 0.7500 0.7500 0.5000 1\n B B12 1 0.3804 0.8804 0.0000 1\n B B13 1 0.6196 0.1196 0.0000 1\n B B14 1 0.1196 0.3804 0.0000 1\n B B15 1 0.8804 0.6196 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Fe9Si2B4\n_chemical_formula_sum \"Fe9 Si2 B4\"\n_cell_length_a 5.5095\n_cell_length_b 5.5095\n_cell_length_c 6.4494\n_cell_angle_alpha 115.2859\n_cell_angle_beta 115.2859\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0327 0.5327 0.7276 1.0000\n Fe Fe2 1.0000 0.6949 0.1949 0.7276 1.0000\n Fe Fe3 1.0000 0.1949 0.0327 0.7276 1.0000\n Fe Fe4 1.0000 0.5327 0.6949 0.7276 1.0000\n Fe Fe5 1.0000 0.9673 0.4673 0.2724 1.0000\n Fe Fe6 1.0000 0.3051 0.8051 0.2724 1.0000\n Fe Fe7 1.0000 0.8051 0.9673 0.2724 1.0000\n Fe Fe8 1.0000 0.4673 0.3051 0.2724 1.0000\n Fe Fe9 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.2500 0.2500 0.5000 1.0000\n Si Si2 1.0000 0.7500 0.7500 0.5000 1.0000\n B B1 1.0000 0.3804 0.8804 0.0000 1.0000\n B B2 1.0000 0.6196 0.1196 0.0000 1.0000\n B B3 1.0000 0.1196 0.3804 0.0000 1.0000\n B B4 1.0000 0.8804 0.6196 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrI2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8936\n_cell_length_b 8.9482\n_cell_length_c 12.9967\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrI2O\n_chemical_formula_sum 'Sr4 I8 O4'\n_cell_volume 569.1131\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.3856 0.7029 1\n Sr Sr1 1 0.2500 0.1144 0.2029 1\n Sr Sr2 1 0.7500 0.6144 0.2971 1\n Sr Sr3 1 0.7500 0.8856 0.7971 1\n I I4 1 0.7500 0.6195 0.6087 1\n I I5 1 0.7500 0.8805 0.1087 1\n I I6 1 0.2500 0.3805 0.3913 1\n I I7 1 0.2500 0.1195 0.8913 1\n I I8 1 0.7500 0.1450 0.6022 1\n I I9 1 0.7500 0.3550 0.1022 1\n I I10 1 0.2500 0.8550 0.3978 1\n I I11 1 0.2500 0.6450 0.8978 1\n O O12 1 0.7500 0.3754 0.7339 1\n O O13 1 0.7500 0.1246 0.2339 1\n O O14 1 0.2500 0.6246 0.2661 1\n O O15 1 0.2500 0.8754 0.7661 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3I8O4\n_chemical_formula_sum \"Sr3 I8 O4\"\n_cell_length_a 4.8936\n_cell_length_b 8.9482\n_cell_length_c 12.9967\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.3856 0.7029 1.0000\n Sr Sr2 1.0000 0.2500 0.1144 0.2029 1.0000\n Sr Sr3 1.0000 0.7500 0.6144 0.2971 1.0000\n I I1 1.0000 0.7500 0.6195 0.6087 1.0000\n I I2 1.0000 0.7500 0.8805 0.1087 1.0000\n I I3 1.0000 0.2500 0.3805 0.3913 1.0000\n I I4 1.0000 0.2500 0.1195 0.8913 1.0000\n I I5 1.0000 0.7500 0.1450 0.6022 1.0000\n I I6 1.0000 0.7500 0.3550 0.1022 1.0000\n I I7 1.0000 0.2500 0.8550 0.3978 1.0000\n I I8 1.0000 0.2500 0.6450 0.8978 1.0000\n O O1 1.0000 0.7500 0.3754 0.7339 1.0000\n O O2 1.0000 0.7500 0.1246 0.2339 1.0000\n O O3 1.0000 0.2500 0.6246 0.2661 1.0000\n O O4 1.0000 0.2500 0.8754 0.7661 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ce3Bi4Au3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9545\n_cell_length_b 8.9545\n_cell_length_c 8.9545\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce3Bi4Au3\n_chemical_formula_sum 'Ce6 Bi8 Au6'\n_cell_volume 552.7180\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.8750 0.2500 0.1250 1\n Ce Ce1 1 0.6250 0.7500 0.3750 1\n Ce Ce2 1 0.2500 0.1250 0.8750 1\n Ce Ce3 1 0.7500 0.3750 0.6250 1\n Ce Ce4 1 0.1250 0.8750 0.2500 1\n Ce Ce5 1 0.3750 0.6250 0.7500 1\n Bi Bi6 1 0.6805 0.5000 0.0000 1\n Bi Bi7 1 0.5000 0.0000 0.6805 1\n Bi Bi8 1 0.0000 0.6805 0.5000 1\n Bi Bi9 1 0.8195 0.8195 0.8195 1\n Bi Bi10 1 0.5000 0.0000 0.1805 1\n Bi Bi11 1 0.1805 0.5000 0.0000 1\n Bi Bi12 1 0.0000 0.1805 0.5000 1\n Bi Bi13 1 0.3195 0.3195 0.3195 1\n Au Au14 1 0.3750 0.2500 0.6250 1\n Au Au15 1 0.1250 0.7500 0.8750 1\n Au Au16 1 0.2500 0.6250 0.3750 1\n Au Au17 1 0.7500 0.8750 0.1250 1\n Au Au18 1 0.6250 0.3750 0.2500 1\n Au Au19 1 0.8750 0.1250 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ce5Bi8Au6\n_chemical_formula_sum \"Ce5 Bi8 Au6\"\n_cell_length_a 8.9545\n_cell_length_b 8.9545\n_cell_length_c 8.9545\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.6250 0.7500 0.3750 1.0000\n Ce Ce2 1.0000 0.2500 0.1250 0.8750 1.0000\n Ce Ce3 1.0000 0.7500 0.3750 0.6250 1.0000\n Ce Ce4 1.0000 0.1250 0.8750 0.2500 1.0000\n Ce Ce5 1.0000 0.3750 0.6250 0.7500 1.0000\n Bi Bi1 1.0000 0.6805 0.5000 0.0000 1.0000\n Bi Bi2 1.0000 0.5000 0.0000 0.6805 1.0000\n Bi Bi3 1.0000 0.0000 0.6805 0.5000 1.0000\n Bi Bi4 1.0000 0.8195 0.8195 0.8195 1.0000\n Bi Bi5 1.0000 0.5000 0.0000 0.1805 1.0000\n Bi Bi6 1.0000 0.1805 0.5000 0.0000 1.0000\n Bi Bi7 1.0000 0.0000 0.1805 0.5000 1.0000\n Bi Bi8 1.0000 0.3195 0.3195 0.3195 1.0000\n Au Au1 1.0000 0.3750 0.2500 0.6250 1.0000\n Au Au2 1.0000 0.1250 0.7500 0.8750 1.0000\n Au Au3 1.0000 0.2500 0.6250 0.3750 1.0000\n Au Au4 1.0000 0.7500 0.8750 0.1250 1.0000\n Au Au5 1.0000 0.6250 0.3750 0.2500 1.0000\n Au Au6 1.0000 0.8750 0.1250 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_As2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9151\n_cell_length_b 6.5154\n_cell_length_c 8.4591\n_cell_angle_alpha 90.0000\n_cell_angle_beta 94.3736\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2O3\n_chemical_formula_sum 'As8 O12'\n_cell_volume 544.8648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.8908 0.7273 0.8283 1\n As As1 1 0.1092 0.2273 0.6717 1\n As As2 1 0.1092 0.2727 0.1717 1\n As As3 1 0.8908 0.7727 0.3283 1\n As As4 1 0.6982 0.7356 0.1125 1\n As As5 1 0.3018 0.2356 0.3875 1\n As As6 1 0.3018 0.2644 0.8875 1\n As As7 1 0.6982 0.7644 0.6125 1\n O O8 1 0.6813 0.9849 0.7500 1\n O O9 1 0.3187 0.4849 0.7500 1\n O O10 1 0.3187 0.0151 0.2500 1\n O O11 1 0.6813 0.5151 0.2500 1\n O O12 1 0.8397 0.6158 0.0106 1\n O O13 1 0.1603 0.1158 0.4894 1\n O O14 1 0.1603 0.3842 0.9894 1\n O O15 1 0.8397 0.8842 0.5106 1\n O O16 1 0.8045 0.5152 0.3596 1\n O O17 1 0.1955 0.0152 0.1404 1\n O O18 1 0.1955 0.4848 0.6404 1\n O O19 1 0.8045 0.9848 0.8596 1\n", + "output": "data_image0\n_chemical_formula_structural As7O12\n_chemical_formula_sum \"As7 O12\"\n_cell_length_a 9.9151\n_cell_length_b 6.5154\n_cell_length_c 8.4591\n_cell_angle_alpha 90.0000\n_cell_angle_beta 94.3736\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.8908 0.7273 0.8283 1.0000\n As As2 1.0000 0.1092 0.2273 0.6717 1.0000\n As As3 1.0000 0.1092 0.2727 0.1717 1.0000\n As As4 1.0000 0.8908 0.7727 0.3283 1.0000\n As As5 1.0000 0.3018 0.2356 0.3875 1.0000\n As As6 1.0000 0.3018 0.2644 0.8875 1.0000\n As As7 1.0000 0.6982 0.7644 0.6125 1.0000\n O O1 1.0000 0.6813 0.9849 0.7500 1.0000\n O O2 1.0000 0.3187 0.4849 0.7500 1.0000\n O O3 1.0000 0.3187 0.0151 0.2500 1.0000\n O O4 1.0000 0.6813 0.5151 0.2500 1.0000\n O O5 1.0000 0.8397 0.6158 0.0106 1.0000\n O O6 1.0000 0.1603 0.1158 0.4894 1.0000\n O O7 1.0000 0.1603 0.3842 0.9894 1.0000\n O O8 1.0000 0.8397 0.8842 0.5106 1.0000\n O O9 1.0000 0.8045 0.5152 0.3596 1.0000\n O O10 1.0000 0.1955 0.0152 0.1404 1.0000\n O O11 1.0000 0.1955 0.4848 0.6404 1.0000\n O O12 1.0000 0.8045 0.9848 0.8596 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BeSO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2900\n_cell_length_b 7.2900\n_cell_length_c 7.2900\n_cell_angle_alpha 101.8497\n_cell_angle_beta 101.8497\n_cell_angle_gamma 126.1079\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSO8\n_chemical_formula_sum 'Be2 S2 O16'\n_cell_volume 279.0215\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0000 0.5000 0.5000 1\n Be Be1 1 0.5000 0.0000 0.5000 1\n S S2 1 0.0000 0.0000 0.0000 1\n S S3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.1279 0.1066 0.2345 1\n O O5 1 0.8721 0.8933 0.7655 1\n O O6 1 0.3721 0.6067 0.9788 1\n O O7 1 0.6279 0.3933 0.0212 1\n O O8 1 0.1066 0.8721 0.9788 1\n O O9 1 0.8933 0.1279 0.0212 1\n O O10 1 0.6067 0.6279 0.2345 1\n O O11 1 0.3933 0.3721 0.7655 1\n O O12 1 0.8919 0.2175 0.5000 1\n O O13 1 0.7175 0.3919 0.5000 1\n O O14 1 0.2175 0.7175 0.3257 1\n O O15 1 0.3919 0.8919 0.6743 1\n O O16 1 0.1081 0.7825 0.5000 1\n O O17 1 0.2825 0.6081 0.5000 1\n O O18 1 0.7825 0.2825 0.6743 1\n O O19 1 0.6081 0.1081 0.3257 1\n", + "output": "data_image0\n_chemical_formula_structural Be2S2O15\n_chemical_formula_sum \"Be2 S2 O15\"\n_cell_length_a 7.2900\n_cell_length_b 7.2900\n_cell_length_c 7.2900\n_cell_angle_alpha 101.8497\n_cell_angle_beta 101.8497\n_cell_angle_gamma 126.1079\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.0000 0.5000 0.5000 1.0000\n Be Be2 1.0000 0.5000 0.0000 0.5000 1.0000\n S S1 1.0000 0.0000 0.0000 0.0000 1.0000\n S S2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.1279 0.1066 0.2345 1.0000\n O O2 1.0000 0.8721 0.8933 0.7655 1.0000\n O O3 1.0000 0.3721 0.6067 0.9788 1.0000\n O O4 1.0000 0.6279 0.3933 0.0212 1.0000\n O O5 1.0000 0.1066 0.8721 0.9788 1.0000\n O O6 1.0000 0.6067 0.6279 0.2345 1.0000\n O O7 1.0000 0.3934 0.3721 0.7655 1.0000\n O O8 1.0000 0.8919 0.2175 0.5000 1.0000\n O O9 1.0000 0.7175 0.3919 0.5000 1.0000\n O O10 1.0000 0.2175 0.7175 0.3257 1.0000\n O O11 1.0000 0.3919 0.8919 0.6743 1.0000\n O O12 1.0000 0.1081 0.7825 0.5000 1.0000\n O O13 1.0000 0.2825 0.6081 0.5000 1.0000\n O O14 1.0000 0.7825 0.2825 0.6743 1.0000\n O O15 1.0000 0.6081 0.1081 0.3257 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaFeSO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7760\n_cell_length_b 8.7905\n_cell_length_c 7.3515\n_cell_angle_alpha 90.0000\n_cell_angle_beta 113.6023\n_cell_angle_gamma 89.9999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeSO4F\n_chemical_formula_sum 'Na4 Fe4 S4 O16 F4'\n_cell_volume 401.2582\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.8382 0.7500 1\n Na Na1 1 1.0000 0.3382 0.7500 1\n Na Na2 1 0.5000 0.1618 0.2500 1\n Na Na3 1 0.0000 0.6618 0.2500 1\n Fe Fe4 1 0.4999 0.5001 0.9998 1\n Fe Fe5 1 1.0000 0.9999 0.4999 1\n Fe Fe6 1 0.0000 1.0000 0.9998 1\n Fe Fe7 1 0.5001 0.5001 0.5002 1\n S S8 1 0.5000 0.1809 0.7500 1\n S S9 1 1.0000 0.6809 0.7500 1\n S S10 1 0.5000 0.8191 0.2500 1\n S S11 1 1.0000 0.3191 0.2500 1\n O O12 1 0.3935 0.2786 0.8514 1\n O O13 1 0.8935 0.7786 0.8514 1\n O O14 1 0.6065 0.2786 0.6486 1\n O O15 1 0.1065 0.7786 0.6486 1\n O O16 1 0.6065 0.7214 0.1486 1\n O O17 1 0.1065 0.2214 0.1486 1\n O O18 1 0.3935 0.7214 0.3514 1\n O O19 1 0.8935 0.2214 0.3514 1\n O O20 1 0.6622 0.0802 0.8992 1\n O O21 1 0.1622 0.5802 0.8991 1\n O O22 1 0.3378 0.0802 0.6009 1\n O O23 1 0.8378 0.5802 0.6009 1\n O O24 1 0.3378 0.9198 0.1009 1\n O O25 1 0.8378 0.4198 0.1009 1\n O O26 1 0.6622 0.9198 0.3992 1\n O O27 1 0.1622 0.4198 0.3992 1\n F F28 1 0.5000 0.5864 0.7500 1\n F F29 1 1.0000 0.0864 0.7500 1\n F F30 1 0.5000 0.4136 0.2500 1\n F F31 1 0.0000 0.9136 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Fe4S4O16F3\n_chemical_formula_sum \"Na4 Fe4 S4 O16 F3\"\n_cell_length_a 6.7760\n_cell_length_b 8.7905\n_cell_length_c 7.3515\n_cell_angle_alpha 90.0000\n_cell_angle_beta 113.6023\n_cell_angle_gamma 89.9999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.8382 0.7500 1.0000\n Na Na2 1.0000 1.0000 0.3382 0.7500 1.0000\n Na Na3 1.0000 0.5000 0.1618 0.2500 1.0000\n Na Na4 1.0000 0.0000 0.6618 0.2500 1.0000\n Fe Fe1 1.0000 0.4999 0.5001 0.9998 1.0000\n Fe Fe2 1.0000 1.0000 0.9999 0.4999 1.0000\n Fe Fe3 1.0000 0.0000 1.0000 0.9998 1.0000\n Fe Fe4 1.0000 0.5001 0.5001 0.5002 1.0000\n S S1 1.0000 0.5000 0.1809 0.7500 1.0000\n S S2 1.0000 1.0000 0.6809 0.7500 1.0000\n S S3 1.0000 0.5000 0.8191 0.2500 1.0000\n S S4 1.0000 1.0000 0.3191 0.2500 1.0000\n O O1 1.0000 0.3935 0.2786 0.8514 1.0000\n O O2 1.0000 0.8935 0.7786 0.8514 1.0000\n O O3 1.0000 0.6065 0.2786 0.6486 1.0000\n O O4 1.0000 0.1065 0.7786 0.6486 1.0000\n O O5 1.0000 0.6065 0.7214 0.1486 1.0000\n O O6 1.0000 0.1065 0.2214 0.1486 1.0000\n O O7 1.0000 0.3935 0.7214 0.3514 1.0000\n O O8 1.0000 0.8935 0.2214 0.3514 1.0000\n O O9 1.0000 0.6622 0.0802 0.8992 1.0000\n O O10 1.0000 0.1622 0.5802 0.8991 1.0000\n O O11 1.0000 0.3378 0.0802 0.6009 1.0000\n O O12 1.0000 0.8378 0.5802 0.6009 1.0000\n O O13 1.0000 0.3378 0.9198 0.1009 1.0000\n O O14 1.0000 0.8378 0.4198 0.1009 1.0000\n O O15 1.0000 0.6622 0.9198 0.3992 1.0000\n O O16 1.0000 0.1622 0.4198 0.3992 1.0000\n F F1 1.0000 1.0000 0.0864 0.7500 1.0000\n F F2 1.0000 0.5000 0.4136 0.2500 1.0000\n F F3 1.0000 0.0000 0.9136 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Bi14Mo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.8987\n_cell_length_b 14.8987\n_cell_length_c 7.3546\n_cell_angle_alpha 78.7146\n_cell_angle_beta 78.7146\n_cell_angle_gamma 19.1055\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi14Mo5\n_chemical_formula_sum 'Bi14 Mo5'\n_cell_volume 523.7085\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.5186 0.5186 0.7638 1\n Bi Bi1 1 0.4814 0.4814 0.2362 1\n Bi Bi2 1 0.2581 0.2581 0.8377 1\n Bi Bi3 1 0.7419 0.7419 0.1623 1\n Bi Bi4 1 0.6738 0.6738 0.8434 1\n Bi Bi5 1 0.3262 0.3262 0.1566 1\n Bi Bi6 1 0.0978 0.0978 0.8124 1\n Bi Bi7 1 0.9022 0.9022 0.1876 1\n Bi Bi8 1 0.9418 0.9418 0.7203 1\n Bi Bi9 1 0.0582 0.0582 0.2797 1\n Bi Bi10 1 0.3735 0.3735 0.6541 1\n Bi Bi11 1 0.6265 0.6265 0.3459 1\n Bi Bi12 1 0.8047 0.8047 0.5666 1\n Bi Bi13 1 0.1953 0.1953 0.4334 1\n Mo Mo14 1 0.0000 0.0000 0.0000 1\n Mo Mo15 1 0.4198 0.4198 0.9615 1\n Mo Mo16 1 0.5802 0.5802 0.0385 1\n Mo Mo17 1 0.8375 0.8375 0.9064 1\n Mo Mo18 1 0.1625 0.1625 0.0936 1\n", + "output": "data_image0\n_chemical_formula_structural Bi13Mo5\n_chemical_formula_sum \"Bi13 Mo5\"\n_cell_length_a 14.8987\n_cell_length_b 14.8987\n_cell_length_c 7.3546\n_cell_angle_alpha 78.7146\n_cell_angle_beta 78.7146\n_cell_angle_gamma 19.1055\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.5186 0.5186 0.7638 1.0000\n Bi Bi2 1.0000 0.4814 0.4814 0.2362 1.0000\n Bi Bi3 1.0000 0.2581 0.2581 0.8377 1.0000\n Bi Bi4 1.0000 0.7419 0.7419 0.1623 1.0000\n Bi Bi5 1.0000 0.6738 0.6738 0.8434 1.0000\n Bi Bi6 1.0000 0.3262 0.3262 0.1566 1.0000\n Bi Bi7 1.0000 0.0978 0.0978 0.8124 1.0000\n Bi Bi8 1.0000 0.9022 0.9022 0.1876 1.0000\n Bi Bi9 1.0000 0.9418 0.9418 0.7203 1.0000\n Bi Bi10 1.0000 0.0582 0.0582 0.2797 1.0000\n Bi Bi11 1.0000 0.3735 0.3735 0.6541 1.0000\n Bi Bi12 1.0000 0.6265 0.6265 0.3459 1.0000\n Bi Bi13 1.0000 0.8047 0.8048 0.5666 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mo Mo2 1.0000 0.4198 0.4198 0.9615 1.0000\n Mo Mo3 1.0000 0.5802 0.5802 0.0385 1.0000\n Mo Mo4 1.0000 0.8375 0.8375 0.9064 1.0000\n Mo Mo5 1.0000 0.1625 0.1625 0.0936 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr2Si5Pt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3044\n_cell_length_b 8.3044\n_cell_length_c 8.3044\n_cell_angle_alpha 136.6090\n_cell_angle_beta 105.4934\n_cell_angle_gamma 90.3546\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Si5Pt3\n_chemical_formula_sum 'Pr4 Si10 Pt6'\n_cell_volume 361.3567\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.8612 0.6277 0.2335 1\n Pr Pr1 1 0.1388 0.3723 0.7665 1\n Pr Pr2 1 0.3943 0.1277 0.2665 1\n Pr Pr3 1 0.6057 0.8723 0.7335 1\n Si Si4 1 0.5000 0.7500 0.2500 1\n Si Si5 1 0.5000 0.2500 0.7500 1\n Si Si6 1 0.2291 0.9791 0.7500 1\n Si Si7 1 0.7709 0.5209 0.7500 1\n Si Si8 1 0.7709 0.0209 0.2500 1\n Si Si9 1 0.2291 0.4791 0.2500 1\n Si Si10 1 0.0348 0.8855 0.1492 1\n Si Si11 1 0.9652 0.1145 0.8508 1\n Si Si12 1 0.7363 0.3855 0.3508 1\n Si Si13 1 0.2637 0.6145 0.6492 1\n Pt Pt14 1 0.0000 0.7500 0.7500 1\n Pt Pt15 1 0.0000 0.2500 0.2500 1\n Pt Pt16 1 0.2540 0.8636 0.3904 1\n Pt Pt17 1 0.7460 0.1364 0.6096 1\n Pt Pt18 1 0.4731 0.3636 0.1096 1\n Pt Pt19 1 0.5269 0.6364 0.8904 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4Si9Pt6\n_chemical_formula_sum \"Pr4 Si9 Pt6\"\n_cell_length_a 8.3044\n_cell_length_b 8.3044\n_cell_length_c 8.3044\n_cell_angle_alpha 136.6090\n_cell_angle_beta 105.4934\n_cell_angle_gamma 90.3546\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.8612 0.6277 0.2335 1.0000\n Pr Pr2 1.0000 0.1388 0.3723 0.7665 1.0000\n Pr Pr3 1.0000 0.3943 0.1277 0.2665 1.0000\n Pr Pr4 1.0000 0.6057 0.8723 0.7335 1.0000\n Si Si1 1.0000 0.5000 0.7500 0.2500 1.0000\n Si Si2 1.0000 0.5000 0.2500 0.7500 1.0000\n Si Si3 1.0000 0.2291 0.9791 0.7500 1.0000\n Si Si4 1.0000 0.7709 0.5209 0.7500 1.0000\n Si Si5 1.0000 0.7709 0.0209 0.2500 1.0000\n Si Si6 1.0000 0.2291 0.4791 0.2500 1.0000\n Si Si7 1.0000 0.9652 0.1145 0.8508 1.0000\n Si Si8 1.0000 0.7363 0.3855 0.3508 1.0000\n Si Si9 1.0000 0.2637 0.6145 0.6492 1.0000\n Pt Pt1 1.0000 0.0000 0.7500 0.7500 1.0000\n Pt Pt2 1.0000 0.0000 0.2500 0.2500 1.0000\n Pt Pt3 1.0000 0.2540 0.8636 0.3904 1.0000\n Pt Pt4 1.0000 0.7460 0.1364 0.6096 1.0000\n Pt Pt5 1.0000 0.4731 0.3636 0.1096 1.0000\n Pt Pt6 1.0000 0.5269 0.6364 0.8904 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbNa2CoF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2477\n_cell_length_b 6.2477\n_cell_length_c 6.2477\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNa2CoF6\n_chemical_formula_sum 'Rb1 Na2 Co1 F6'\n_cell_volume 172.4407\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.5000 0.5000 1\n Na Na1 1 0.2500 0.2500 0.2500 1\n Na Na2 1 0.7500 0.7500 0.7500 1\n Co Co3 1 0.0000 0.0000 0.0000 1\n F F4 1 0.2105 0.7895 0.2105 1\n F F5 1 0.7895 0.7895 0.2105 1\n F F6 1 0.7895 0.2105 0.7895 1\n F F7 1 0.7895 0.2105 0.2105 1\n F F8 1 0.2105 0.7895 0.7895 1\n F F9 1 0.2105 0.2105 0.7895 1\n", + "output": "data_image0\n_chemical_formula_structural RbNa2CoF5\n_chemical_formula_sum \"Rb1 Na2 Co1 F5\"\n_cell_length_a 6.2477\n_cell_length_b 6.2477\n_cell_length_c 6.2477\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Na Na1 1.0000 0.2500 0.2500 0.2500 1.0000\n Na Na2 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n F F1 1.0000 0.2105 0.7895 0.2105 1.0000\n F F2 1.0000 0.7895 0.7895 0.2105 1.0000\n F F3 1.0000 0.7895 0.2105 0.7895 1.0000\n F F4 1.0000 0.7895 0.2105 0.2105 1.0000\n F F5 1.0000 0.2105 0.7895 0.7895 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2RbSbBr6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5541\n_cell_length_b 8.5541\n_cell_length_c 8.5541\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbSbBr6\n_chemical_formula_sum 'K2 Rb1 Sb1 Br6'\n_cell_volume 442.6002\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n Sb Sb3 1 0.0000 0.0000 0.0000 1\n Br Br4 1 0.7678 0.2322 0.2322 1\n Br Br5 1 0.2322 0.2322 0.7678 1\n Br Br6 1 0.2322 0.7678 0.7678 1\n Br Br7 1 0.2322 0.7678 0.2322 1\n Br Br8 1 0.7678 0.2322 0.7678 1\n Br Br9 1 0.7678 0.7678 0.2322 1\n", + "output": "data_image0\n_chemical_formula_structural K2RbSbBr5\n_chemical_formula_sum \"K2 Rb1 Sb1 Br5\"\n_cell_length_a 8.5541\n_cell_length_b 8.5541\n_cell_length_c 8.5541\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7678 0.2322 0.2322 1.0000\n Br Br2 1.0000 0.2322 0.2322 0.7678 1.0000\n Br Br3 1.0000 0.2322 0.7678 0.7678 1.0000\n Br Br4 1.0000 0.7678 0.2322 0.7678 1.0000\n Br Br5 1.0000 0.7678 0.7678 0.2322 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2RbInBr6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3862\n_cell_length_b 8.3862\n_cell_length_c 8.3862\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbInBr6\n_chemical_formula_sum 'K2 Rb1 In1 Br6'\n_cell_volume 417.0407\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n In In3 1 0.0000 0.0000 0.0000 1\n Br Br4 1 0.7723 0.2277 0.2277 1\n Br Br5 1 0.2277 0.2277 0.7723 1\n Br Br6 1 0.2277 0.7723 0.7723 1\n Br Br7 1 0.2277 0.7723 0.2277 1\n Br Br8 1 0.7723 0.2277 0.7723 1\n Br Br9 1 0.7723 0.7723 0.2277 1\n", + "output": "data_image0\n_chemical_formula_structural K2RbInBr5\n_chemical_formula_sum \"K2 Rb1 In1 Br5\"\n_cell_length_a 8.3862\n_cell_length_b 8.3862\n_cell_length_c 8.3862\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7723 0.2277 0.2277 1.0000\n Br Br2 1.0000 0.2277 0.2277 0.7723 1.0000\n Br Br3 1.0000 0.2277 0.7723 0.2277 1.0000\n Br Br4 1.0000 0.7723 0.2277 0.7723 1.0000\n Br Br5 1.0000 0.7723 0.7723 0.2277 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2RbAlI6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8033\n_cell_length_b 8.8033\n_cell_length_c 8.8033\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbAlI6\n_chemical_formula_sum 'K2 Rb1 Al1 I6'\n_cell_volume 482.4111\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Rb Rb2 1 0.5000 0.5000 0.5000 1\n Al Al3 1 0.0000 0.0000 0.0000 1\n I I4 1 0.7774 0.2226 0.2226 1\n I I5 1 0.2226 0.2226 0.7774 1\n I I6 1 0.2226 0.7774 0.7774 1\n I I7 1 0.2226 0.7774 0.2226 1\n I I8 1 0.7774 0.2226 0.7774 1\n I I9 1 0.7774 0.7774 0.2226 1\n", + "output": "data_image0\n_chemical_formula_structural K2RbAlI5\n_chemical_formula_sum \"K2 Rb1 Al1 I5\"\n_cell_length_a 8.8033\n_cell_length_b 8.8033\n_cell_length_c 8.8033\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Rb Rb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I1 1.0000 0.7774 0.2226 0.2226 1.0000\n I I2 1.0000 0.2226 0.2226 0.7774 1.0000\n I I3 1.0000 0.2226 0.7774 0.7774 1.0000\n I I4 1.0000 0.2226 0.7774 0.2226 1.0000\n I I5 1.0000 0.7774 0.2226 0.7774 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2GaCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8973\n_cell_length_b 5.8973\n_cell_length_c 5.8973\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2GaCuF6\n_chemical_formula_sum 'K2 Ga1 Cu1 F6'\n_cell_volume 145.0277\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Ga Ga2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n F F4 1 0.7675 0.2325 0.2325 1\n F F5 1 0.2325 0.2325 0.7675 1\n F F6 1 0.2325 0.7675 0.7675 1\n F F7 1 0.2325 0.7675 0.2325 1\n F F8 1 0.7675 0.2325 0.7675 1\n F F9 1 0.7675 0.7675 0.2325 1\n", + "output": "data_image0\n_chemical_formula_structural K2CuF6\n_chemical_formula_sum \"K2 Cu1 F6\"\n_cell_length_a 5.8973\n_cell_length_b 5.8973\n_cell_length_c 5.8973\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.5000 1.0000\n F F1 1.0000 0.7675 0.2325 0.2325 1.0000\n F F2 1.0000 0.2325 0.2325 0.7675 1.0000\n F F3 1.0000 0.2325 0.7675 0.7675 1.0000\n F F4 1.0000 0.2325 0.7675 0.2325 1.0000\n F F5 1.0000 0.7675 0.2325 0.7675 1.0000\n F F6 1.0000 0.7675 0.7675 0.2325 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2RuAuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2842\n_cell_length_b 6.2842\n_cell_length_c 6.2842\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RuAuF6\n_chemical_formula_sum 'K2 Ru1 Au1 F6'\n_cell_volume 175.4816\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n K K1 1 0.2500 0.2500 0.2500 1\n Ru Ru2 1 0.0000 0.0000 0.0000 1\n Au Au3 1 0.5000 0.5000 0.5000 1\n F F4 1 0.7712 0.2288 0.2288 1\n F F5 1 0.2288 0.2288 0.7712 1\n F F6 1 0.2288 0.7712 0.7712 1\n F F7 1 0.2288 0.7712 0.2288 1\n F F8 1 0.7712 0.2288 0.7712 1\n F F9 1 0.7712 0.7712 0.2288 1\n", + "output": "data_image0\n_chemical_formula_structural K2RuAuF5\n_chemical_formula_sum \"K2 Ru1 Au1 F5\"\n_cell_length_a 6.2842\n_cell_length_b 6.2842\n_cell_length_c 6.2842\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n K K2 1.0000 0.2500 0.2500 0.2500 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n Au Au1 1.0000 0.5000 0.5000 0.5000 1.0000\n F F1 1.0000 0.7712 0.2288 0.2288 1.0000\n F F2 1.0000 0.2288 0.2288 0.7712 1.0000\n F F3 1.0000 0.2288 0.7712 0.7712 1.0000\n F F4 1.0000 0.2288 0.7712 0.2288 1.0000\n F F5 1.0000 0.7712 0.7712 0.2288 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2TbCuCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3832\n_cell_length_b 7.3832\n_cell_length_c 7.3832\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2TbCuCl6\n_chemical_formula_sum 'Rb2 Tb1 Cu1 Cl6'\n_cell_volume 284.5868\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7500 0.7500 0.7500 1\n Rb Rb1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n Cl Cl4 1 0.7459 0.2541 0.2541 1\n Cl Cl5 1 0.2541 0.2541 0.7459 1\n Cl Cl6 1 0.2541 0.7459 0.7459 1\n Cl Cl7 1 0.2541 0.7459 0.2541 1\n Cl Cl8 1 0.7459 0.2541 0.7459 1\n Cl Cl9 1 0.7459 0.7459 0.2541 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2CuCl6\n_chemical_formula_sum \"Rb2 Cu1 Cl6\"\n_cell_length_a 7.3832\n_cell_length_b 7.3832\n_cell_length_c 7.3832\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7500 0.7500 0.7500 1.0000\n Rb Rb2 1.0000 0.2500 0.2500 0.2500 1.0000\n Cu Cu1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cl Cl1 1.0000 0.7459 0.2541 0.2541 1.0000\n Cl Cl2 1.0000 0.2541 0.2541 0.7459 1.0000\n Cl Cl3 1.0000 0.2541 0.7459 0.7459 1.0000\n Cl Cl4 1.0000 0.2541 0.7459 0.2541 1.0000\n Cl Cl5 1.0000 0.7459 0.2541 0.7459 1.0000\n Cl Cl6 1.0000 0.7459 0.7459 0.2541 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaCu9Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2577\n_cell_length_b 8.2577\n_cell_length_c 8.2577\n_cell_angle_alpha 120.2793\n_cell_angle_beta 120.2793\n_cell_angle_gamma 89.5170\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCu9Si4\n_chemical_formula_sum 'Ba2 Cu18 Si8'\n_cell_volume 396.4743\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.0000 1\n Ba Ba1 1 0.2500 0.2500 0.0000 1\n Cu Cu2 1 0.4358 0.7048 0.1406 1\n Cu Cu3 1 0.7048 0.5642 0.2691 1\n Cu Cu4 1 0.2952 0.4358 0.7309 1\n Cu Cu5 1 0.9358 0.7952 0.7309 1\n Cu Cu6 1 0.5642 0.2952 0.8594 1\n Cu Cu7 1 0.3045 0.5595 0.5000 1\n Cu Cu8 1 0.0595 0.8045 0.5000 1\n Cu Cu9 1 0.6955 0.4405 0.5000 1\n Cu Cu10 1 0.9405 0.1955 0.5000 1\n Cu Cu11 1 0.4405 0.9405 0.7450 1\n Cu Cu12 1 0.1955 0.6955 0.2550 1\n Cu Cu13 1 0.5595 0.0595 0.2550 1\n Cu Cu14 1 0.2048 0.9358 0.1406 1\n Cu Cu15 1 0.0642 0.2048 0.2691 1\n Cu Cu16 1 0.0000 0.5000 0.5000 1\n Cu Cu17 1 0.5000 0.0000 0.5000 1\n Cu Cu18 1 0.8045 0.3045 0.7450 1\n Cu Cu19 1 0.7952 0.0642 0.8594 1\n Si Si20 1 0.2905 0.7905 0.8507 1\n Si Si21 1 0.0602 0.5602 0.8507 1\n Si Si22 1 0.5602 0.7095 0.5000 1\n Si Si23 1 0.7905 0.9398 0.5000 1\n Si Si24 1 0.4398 0.2905 0.5000 1\n Si Si25 1 0.9398 0.4398 0.1493 1\n Si Si26 1 0.7095 0.2095 0.1493 1\n Si Si27 1 0.2095 0.0602 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Cu18Si7\n_chemical_formula_sum \"Ba2 Cu18 Si7\"\n_cell_length_a 8.2577\n_cell_length_b 8.2577\n_cell_length_c 8.2577\n_cell_angle_alpha 120.2793\n_cell_angle_beta 120.2793\n_cell_angle_gamma 89.5170\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.0000 1.0000\n Ba Ba2 1.0000 0.2500 0.2500 0.0000 1.0000\n Cu Cu1 1.0000 0.4358 0.7048 0.1406 1.0000\n Cu Cu2 1.0000 0.7048 0.5642 0.2691 1.0000\n Cu Cu3 1.0000 0.2952 0.4358 0.7309 1.0000\n Cu Cu4 1.0000 0.9358 0.7952 0.7309 1.0000\n Cu Cu5 1.0000 0.5642 0.2952 0.8594 1.0000\n Cu Cu6 1.0000 0.3045 0.5595 0.5000 1.0000\n Cu Cu7 1.0000 0.0595 0.8045 0.5000 1.0000\n Cu Cu8 1.0000 0.6955 0.4405 0.5000 1.0000\n Cu Cu9 1.0000 0.9405 0.1955 0.5000 1.0000\n Cu Cu10 1.0000 0.4405 0.9405 0.7450 1.0000\n Cu Cu11 1.0000 0.1955 0.6955 0.2550 1.0000\n Cu Cu12 1.0000 0.5595 0.0595 0.2550 1.0000\n Cu Cu13 1.0000 0.2048 0.9358 0.1406 1.0000\n Cu Cu14 1.0000 0.0642 0.2048 0.2691 1.0000\n Cu Cu15 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu16 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu17 1.0000 0.8045 0.3045 0.7450 1.0000\n Cu Cu18 1.0000 0.7952 0.0642 0.8594 1.0000\n Si Si1 1.0000 0.2905 0.7905 0.8507 1.0000\n Si Si2 1.0000 0.0602 0.5602 0.8507 1.0000\n Si Si3 1.0000 0.5602 0.7095 0.5000 1.0000\n Si Si4 1.0000 0.4398 0.2905 0.5000 1.0000\n Si Si5 1.0000 0.9398 0.4398 0.1493 1.0000\n Si Si6 1.0000 0.7095 0.2095 0.1493 1.0000\n Si Si7 1.0000 0.2095 0.0602 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaCu9Ge4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4518\n_cell_length_b 8.4518\n_cell_length_c 8.4518\n_cell_angle_alpha 120.6118\n_cell_angle_beta 120.6118\n_cell_angle_gamma 88.9435\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCu9Ge4\n_chemical_formula_sum 'Ba2 Cu18 Ge8'\n_cell_volume 422.8859\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.0000 1\n Ba Ba1 1 0.7500 0.7500 0.0000 1\n Cu Cu2 1 0.0609 0.5609 0.2665 1\n Cu Cu3 1 0.7055 0.2055 0.2665 1\n Cu Cu4 1 0.9391 0.4391 0.7335 1\n Cu Cu5 1 0.4391 0.7055 0.5000 1\n Cu Cu6 1 0.2055 0.9391 0.5000 1\n Cu Cu7 1 0.5609 0.2945 0.5000 1\n Cu Cu8 1 0.7945 0.0609 0.5000 1\n Cu Cu9 1 0.2945 0.7945 0.7335 1\n Cu Cu10 1 0.4384 0.2959 0.7342 1\n Cu Cu11 1 0.7959 0.9384 0.7342 1\n Cu Cu12 1 0.0000 0.5000 0.5000 1\n Cu Cu13 1 0.5000 0.0000 0.5000 1\n Cu Cu14 1 0.5616 0.7041 0.2658 1\n Cu Cu15 1 0.7041 0.4384 0.1425 1\n Cu Cu16 1 0.2959 0.5616 0.8575 1\n Cu Cu17 1 0.9384 0.2041 0.1425 1\n Cu Cu18 1 0.0616 0.7959 0.8575 1\n Cu Cu19 1 0.2041 0.0616 0.2658 1\n Ge Ge20 1 0.7993 0.2993 0.8570 1\n Ge Ge21 1 0.5578 0.0578 0.8570 1\n Ge Ge22 1 0.2007 0.7007 0.1430 1\n Ge Ge23 1 0.7007 0.5578 0.5000 1\n Ge Ge24 1 0.0578 0.2007 0.5000 1\n Ge Ge25 1 0.2993 0.4422 0.5000 1\n Ge Ge26 1 0.9422 0.7993 0.5000 1\n Ge Ge27 1 0.4422 0.9422 0.1430 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Cu17Ge8\n_chemical_formula_sum \"Ba2 Cu17 Ge8\"\n_cell_length_a 8.4518\n_cell_length_b 8.4518\n_cell_length_c 8.4518\n_cell_angle_alpha 120.6118\n_cell_angle_beta 120.6118\n_cell_angle_gamma 88.9435\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.0000 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.0000 1.0000\n Cu Cu1 1.0000 0.0609 0.5609 0.2665 1.0000\n Cu Cu2 1.0000 0.7055 0.2055 0.2665 1.0000\n Cu Cu3 1.0000 0.9391 0.4391 0.7335 1.0000\n Cu Cu4 1.0000 0.4391 0.7055 0.5000 1.0000\n Cu Cu5 1.0000 0.2055 0.9391 0.5000 1.0000\n Cu Cu6 1.0000 0.5609 0.2945 0.5000 1.0000\n Cu Cu7 1.0000 0.7945 0.0609 0.5000 1.0000\n Cu Cu8 1.0000 0.2945 0.7945 0.7335 1.0000\n Cu Cu9 1.0000 0.4384 0.2959 0.7342 1.0000\n Cu Cu10 1.0000 0.7959 0.9384 0.7342 1.0000\n Cu Cu11 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu12 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu13 1.0000 0.5616 0.7041 0.2658 1.0000\n Cu Cu14 1.0000 0.7041 0.4384 0.1425 1.0000\n Cu Cu15 1.0000 0.2959 0.5616 0.8575 1.0000\n Cu Cu16 1.0000 0.0616 0.7959 0.8575 1.0000\n Cu Cu17 1.0000 0.2041 0.0616 0.2658 1.0000\n Ge Ge1 1.0000 0.7993 0.2993 0.8570 1.0000\n Ge Ge2 1.0000 0.5578 0.0578 0.8570 1.0000\n Ge Ge3 1.0000 0.2007 0.7007 0.1430 1.0000\n Ge Ge4 1.0000 0.7007 0.5578 0.5000 1.0000\n Ge Ge5 1.0000 0.0578 0.2007 0.5000 1.0000\n Ge Ge6 1.0000 0.2993 0.4422 0.5000 1.0000\n Ge Ge7 1.0000 0.9422 0.7993 0.5000 1.0000\n Ge Ge8 1.0000 0.4422 0.9422 0.1430 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaNb4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4032\n_cell_length_b 6.4032\n_cell_length_c 12.6641\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNb4O11\n_chemical_formula_sum 'Ba2 Nb8 O22'\n_cell_volume 449.6765\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.2500 1\n Ba Ba1 1 0.3333 0.6667 0.7500 1\n Nb Nb2 1 0.3333 0.6667 0.2500 1\n Nb Nb3 1 0.6667 0.3333 0.7500 1\n Nb Nb4 1 0.3544 0.3544 0.5000 1\n Nb Nb5 1 0.6456 0.0000 0.5000 1\n Nb Nb6 1 0.0000 0.6456 0.5000 1\n Nb Nb7 1 0.6456 0.6456 0.0000 1\n Nb Nb8 1 0.3544 0.0000 0.0000 1\n Nb Nb9 1 0.0000 0.3544 0.0000 1\n O O10 1 0.3333 0.6667 0.9665 1\n O O11 1 0.6667 0.3333 0.0335 1\n O O12 1 0.6667 0.3333 0.4665 1\n O O13 1 0.3333 0.6667 0.5335 1\n O O14 1 0.7565 0.7565 0.5000 1\n O O15 1 0.2435 0.0000 0.5000 1\n O O16 1 0.0000 0.2435 0.5000 1\n O O17 1 0.2435 0.2435 0.0000 1\n O O18 1 0.7565 0.0000 0.0000 1\n O O19 1 0.0000 0.7565 0.0000 1\n O O20 1 0.3641 0.9290 0.1522 1\n O O21 1 0.0710 0.4351 0.1522 1\n O O22 1 0.5649 0.6359 0.1522 1\n O O23 1 0.9290 0.3641 0.8478 1\n O O24 1 0.4351 0.0710 0.8478 1\n O O25 1 0.6359 0.5649 0.8478 1\n O O26 1 0.6359 0.0710 0.6522 1\n O O27 1 0.9290 0.5649 0.6522 1\n O O28 1 0.4351 0.3641 0.6522 1\n O O29 1 0.0710 0.6359 0.3478 1\n O O30 1 0.5649 0.9290 0.3478 1\n O O31 1 0.3641 0.4351 0.3478 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Nb8O21\n_chemical_formula_sum \"Ba2 Nb8 O21\"\n_cell_length_a 6.4032\n_cell_length_b 6.4032\n_cell_length_c 12.6641\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.7500 1.0000\n Nb Nb1 1.0000 0.3333 0.6667 0.2500 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.7500 1.0000\n Nb Nb3 1.0000 0.3544 0.3544 0.5000 1.0000\n Nb Nb4 1.0000 0.6456 0.0000 0.5000 1.0000\n Nb Nb5 1.0000 0.0000 0.6456 0.5000 1.0000\n Nb Nb6 1.0000 0.6456 0.6456 0.0000 1.0000\n Nb Nb7 1.0000 0.3544 0.0000 0.0000 1.0000\n Nb Nb8 1.0000 0.0000 0.3544 0.0000 1.0000\n O O1 1.0000 0.3333 0.6667 0.9665 1.0000\n O O2 1.0000 0.6667 0.3333 0.0335 1.0000\n O O3 1.0000 0.6667 0.3333 0.4665 1.0000\n O O4 1.0000 0.3333 0.6667 0.5335 1.0000\n O O5 1.0000 0.7565 0.7565 0.5000 1.0000\n O O6 1.0000 0.2435 0.0000 0.5000 1.0000\n O O7 1.0000 0.0000 0.2435 0.5000 1.0000\n O O8 1.0000 0.2435 0.2435 0.0000 1.0000\n O O9 1.0000 0.7565 0.0000 0.0000 1.0000\n O O10 1.0000 0.0000 0.7565 0.0000 1.0000\n O O11 1.0000 0.3641 0.9290 0.1522 1.0000\n O O12 1.0000 0.0710 0.4351 0.1522 1.0000\n O O13 1.0000 0.5649 0.6359 0.1522 1.0000\n O O14 1.0000 0.9290 0.3641 0.8478 1.0000\n O O15 1.0000 0.4351 0.0710 0.8478 1.0000\n O O16 1.0000 0.6359 0.5649 0.8478 1.0000\n O O17 1.0000 0.6359 0.0710 0.6522 1.0000\n O O18 1.0000 0.9290 0.5649 0.6522 1.0000\n O O19 1.0000 0.0710 0.6359 0.3478 1.0000\n O O20 1.0000 0.5649 0.9290 0.3478 1.0000\n O O21 1.0000 0.3641 0.4351 0.3478 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3376\n_cell_length_b 6.1982\n_cell_length_c 8.4997\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Au\n_chemical_formula_sum 'Mg8 Au4'\n_cell_volume 228.5188\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.9588 0.6944 1\n Mg Mg1 1 0.7500 0.0412 0.3056 1\n Mg Mg2 1 0.2500 0.4588 0.8056 1\n Mg Mg3 1 0.7500 0.5412 0.1944 1\n Mg Mg4 1 0.7500 0.1656 0.9400 1\n Mg Mg5 1 0.2500 0.8344 0.0600 1\n Mg Mg6 1 0.7500 0.6656 0.5600 1\n Mg Mg7 1 0.2500 0.3344 0.4400 1\n Au Au8 1 0.2500 0.7684 0.3779 1\n Au Au9 1 0.7500 0.2316 0.6221 1\n Au Au10 1 0.2500 0.2684 0.1221 1\n Au Au11 1 0.7500 0.7316 0.8779 1\n", + "output": "data_image0\n_chemical_formula_structural Mg7Au4\n_chemical_formula_sum \"Mg7 Au4\"\n_cell_length_a 4.3376\n_cell_length_b 6.1982\n_cell_length_c 8.4997\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.0412 0.3056 1.0000\n Mg Mg2 1.0000 0.2500 0.4588 0.8056 1.0000\n Mg Mg3 1.0000 0.7500 0.5412 0.1944 1.0000\n Mg Mg4 1.0000 0.7500 0.1656 0.9400 1.0000\n Mg Mg5 1.0000 0.2500 0.8344 0.0600 1.0000\n Mg Mg6 1.0000 0.7500 0.6656 0.5600 1.0000\n Mg Mg7 1.0000 0.2500 0.3344 0.4400 1.0000\n Au Au1 1.0000 0.2500 0.7684 0.3779 1.0000\n Au Au2 1.0000 0.7500 0.2316 0.6221 1.0000\n Au Au3 1.0000 0.2500 0.2684 0.1221 1.0000\n Au Au4 1.0000 0.7500 0.7316 0.8779 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaTi(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8364\n_cell_length_b 6.8364\n_cell_length_c 5.2602\n_cell_angle_alpha 78.9087\n_cell_angle_beta 78.9087\n_cell_angle_gamma 82.9399\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTi(SiO3)2\n_chemical_formula_sum 'Ca2 Ti2 Si4 O12'\n_cell_volume 235.8016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7020 0.2980 0.7500 1\n Ca Ca1 1 0.2980 0.7020 0.2500 1\n Ti Ti2 1 0.9213 0.0787 0.2500 1\n Ti Ti3 1 0.0787 0.9213 0.7500 1\n Si Si4 1 0.3874 0.1966 0.2657 1\n Si Si5 1 0.8034 0.6126 0.2343 1\n Si Si6 1 0.1966 0.3874 0.7657 1\n Si Si7 1 0.6126 0.8034 0.7343 1\n O O8 1 0.3696 0.3318 0.5058 1\n O O9 1 0.6682 0.6304 0.9942 1\n O O10 1 0.6304 0.6682 0.4942 1\n O O11 1 0.3318 0.3696 0.0058 1\n O O12 1 0.6169 0.1194 0.1746 1\n O O13 1 0.8806 0.3831 0.3254 1\n O O14 1 0.3831 0.8806 0.8254 1\n O O15 1 0.1194 0.6169 0.6746 1\n O O16 1 0.0316 0.2242 0.8479 1\n O O17 1 0.7758 0.9684 0.6521 1\n O O18 1 0.2242 0.0316 0.3479 1\n O O19 1 0.9684 0.7758 0.1521 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Ti2Si3O12\n_chemical_formula_sum \"Ca2 Ti2 Si3 O12\"\n_cell_length_a 6.8364\n_cell_length_b 6.8364\n_cell_length_c 5.2602\n_cell_angle_alpha 78.9087\n_cell_angle_beta 78.9087\n_cell_angle_gamma 82.9399\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7020 0.2980 0.7500 1.0000\n Ca Ca2 1.0000 0.2980 0.7020 0.2500 1.0000\n Ti Ti1 1.0000 0.9213 0.0787 0.2500 1.0000\n Ti Ti2 1.0000 0.0787 0.9213 0.7500 1.0000\n Si Si1 1.0000 0.3874 0.1966 0.2657 1.0000\n Si Si2 1.0000 0.1966 0.3874 0.7657 1.0000\n Si Si3 1.0000 0.6126 0.8034 0.7343 1.0000\n O O1 1.0000 0.3696 0.3318 0.5058 1.0000\n O O2 1.0000 0.6682 0.6304 0.9942 1.0000\n O O3 1.0000 0.6304 0.6682 0.4942 1.0000\n O O4 1.0000 0.3318 0.3696 0.0058 1.0000\n O O5 1.0000 0.6169 0.1194 0.1746 1.0000\n O O6 1.0000 0.8806 0.3831 0.3254 1.0000\n O O7 1.0000 0.3831 0.8806 0.8254 1.0000\n O O8 1.0000 0.1194 0.6169 0.6746 1.0000\n O O9 1.0000 0.0316 0.2242 0.8479 1.0000\n O O10 1.0000 0.7758 0.9684 0.6521 1.0000\n O O11 1.0000 0.2242 0.0316 0.3479 1.0000\n O O12 1.0000 0.9684 0.7758 0.1521 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb4Sb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0379\n_cell_length_b 10.0379\n_cell_length_c 6.7262\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 157.0201\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4Sb2O5\n_chemical_formula_sum 'Rb4 Sb2 O5'\n_cell_volume 264.5900\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.9071 0.0929 0.5000 1\n Rb Rb1 1 0.0917 0.9083 0.0000 1\n Rb Rb2 1 0.2376 0.7624 0.5000 1\n Rb Rb3 1 0.7625 0.2375 0.0000 1\n Sb Sb4 1 0.5892 0.4108 0.5000 1\n Sb Sb5 1 0.4134 0.5866 0.0000 1\n O O6 1 0.6511 0.3489 0.2765 1\n O O7 1 0.3494 0.6506 0.2215 1\n O O8 1 0.6511 0.3489 0.7235 1\n O O9 1 0.3494 0.6506 0.7785 1\n O O10 1 0.0535 0.9465 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Sb2O4\n_chemical_formula_sum \"Rb4 Sb2 O4\"\n_cell_length_a 10.0379\n_cell_length_b 10.0379\n_cell_length_c 6.7262\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 157.0201\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.9071 0.0929 0.5000 1.0000\n Rb Rb2 1.0000 0.0917 0.9083 0.0000 1.0000\n Rb Rb3 1.0000 0.2376 0.7624 0.5000 1.0000\n Rb Rb4 1.0000 0.7625 0.2375 0.0000 1.0000\n Sb Sb1 1.0000 0.5892 0.4108 0.5000 1.0000\n Sb Sb2 1.0000 0.4134 0.5866 0.0000 1.0000\n O O1 1.0000 0.6511 0.3489 0.2765 1.0000\n O O2 1.0000 0.3494 0.6506 0.2215 1.0000\n O O3 1.0000 0.6511 0.3489 0.7235 1.0000\n O O4 1.0000 0.0535 0.9465 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr3(ZnAs3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1255\n_cell_length_b 10.2653\n_cell_length_c 11.9539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr3(ZnAs3)2\n_chemical_formula_sum 'Pr6 Zn4 As12'\n_cell_volume 506.2442\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.7500 0.2641 0.7500 1\n Pr Pr1 1 0.7500 0.2685 0.4144 1\n Pr Pr2 1 0.2500 0.7315 0.9144 1\n Pr Pr3 1 0.2500 0.7315 0.5856 1\n Pr Pr4 1 0.2500 0.7359 0.2500 1\n Pr Pr5 1 0.7500 0.2685 0.0856 1\n Zn Zn6 1 0.2500 0.0034 0.0961 1\n Zn Zn7 1 0.2500 0.0034 0.4039 1\n Zn Zn8 1 0.7500 0.9966 0.5961 1\n Zn Zn9 1 0.7500 0.9966 0.9039 1\n As As10 1 0.7500 0.5023 0.2500 1\n As As11 1 0.7500 0.4983 0.9162 1\n As As12 1 0.7500 0.8370 0.7500 1\n As As13 1 0.7500 0.8450 0.4187 1\n As As14 1 0.2500 0.1550 0.9187 1\n As As15 1 0.2500 0.1550 0.5813 1\n As As16 1 0.2500 0.1630 0.2500 1\n As As17 1 0.2500 0.5017 0.0838 1\n As As18 1 0.2500 0.4977 0.7500 1\n As As19 1 0.2500 0.5017 0.4162 1\n As As20 1 0.7500 0.4983 0.5838 1\n As As21 1 0.7500 0.8450 0.0813 1\n", + "output": "data_image0\n_chemical_formula_structural Pr6Zn4As11\n_chemical_formula_sum \"Pr6 Zn4 As11\"\n_cell_length_a 4.1255\n_cell_length_b 10.2653\n_cell_length_c 11.9539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.7500 0.2641 0.7500 1.0000\n Pr Pr2 1.0000 0.7500 0.2685 0.4144 1.0000\n Pr Pr3 1.0000 0.2500 0.7315 0.9144 1.0000\n Pr Pr4 1.0000 0.2500 0.7315 0.5856 1.0000\n Pr Pr5 1.0000 0.2500 0.7359 0.2500 1.0000\n Pr Pr6 1.0000 0.7500 0.2685 0.0856 1.0000\n Zn Zn1 1.0000 0.2500 0.0034 0.0961 1.0000\n Zn Zn2 1.0000 0.2500 0.0034 0.4039 1.0000\n Zn Zn3 1.0000 0.7500 0.9966 0.5961 1.0000\n Zn Zn4 1.0000 0.7500 0.9966 0.9039 1.0000\n As As1 1.0000 0.7500 0.5023 0.2500 1.0000\n As As2 1.0000 0.7500 0.4983 0.9162 1.0000\n As As3 1.0000 0.7500 0.8370 0.7500 1.0000\n As As4 1.0000 0.7500 0.8450 0.4187 1.0000\n As As5 1.0000 0.2500 0.1550 0.9187 1.0000\n As As6 1.0000 0.2500 0.1550 0.5813 1.0000\n As As7 1.0000 0.2500 0.1630 0.2500 1.0000\n As As8 1.0000 0.2500 0.5017 0.0838 1.0000\n As As9 1.0000 0.2500 0.4977 0.7500 1.0000\n As As10 1.0000 0.2500 0.5017 0.4162 1.0000\n As As11 1.0000 0.7500 0.4983 0.5838 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NdTa3O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9936\n_cell_length_b 8.8723\n_cell_length_c 7.8998\n_cell_angle_alpha 90.0039\n_cell_angle_beta 90.0086\n_cell_angle_gamma 63.2365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdTa3O9\n_chemical_formula_sum 'Nd4 Ta12 O36'\n_cell_volume 750.5708\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0293 0.5051 0.9997 1\n Nd Nd1 1 0.3615 0.4973 0.5000 1\n Nd Nd2 1 0.6839 0.5009 0.5000 1\n Nd Nd3 1 0.8564 0.0011 0.4997 1\n Ta Ta4 1 0.2622 0.2430 0.2520 1\n Ta Ta5 1 0.2623 0.2429 0.7478 1\n Ta Ta6 1 0.0974 0.7522 0.2491 1\n Ta Ta7 1 0.0974 0.7522 0.7508 1\n Ta Ta8 1 0.5886 0.2463 0.2429 1\n Ta Ta9 1 0.5888 0.2462 0.7569 1\n Ta Ta10 1 0.4257 0.7579 0.2437 1\n Ta Ta11 1 0.4257 0.7578 0.7563 1\n Ta Ta12 1 0.9290 0.2506 0.2434 1\n Ta Ta13 1 0.9290 0.2504 0.7566 1\n Ta Ta14 1 0.7540 0.7547 0.2468 1\n Ta Ta15 1 0.7541 0.7545 0.7535 1\n O O16 1 0.0779 0.2713 0.2227 1\n O O17 1 0.0779 0.2712 0.7771 1\n O O18 1 0.3363 0.0021 0.2502 1\n O O19 1 0.2429 0.2702 0.9999 1\n O O20 1 0.0776 0.7501 0.0000 1\n O O21 1 0.1560 0.5074 0.7597 1\n O O22 1 0.2428 0.2717 0.4999 1\n O O23 1 0.1558 0.5076 0.2402 1\n O O24 1 0.0735 0.7556 0.5000 1\n O O25 1 0.4087 0.2758 0.2604 1\n O O26 1 0.4089 0.2757 0.7395 1\n O O27 1 0.2611 0.7288 0.7298 1\n O O28 1 0.2610 0.7290 0.2703 1\n O O29 1 0.6664 0.9983 0.2613 1\n O O30 1 0.5916 0.2503 0.9999 1\n O O31 1 0.4214 0.7422 0.0000 1\n O O32 1 0.3363 0.0020 0.7497 1\n O O33 1 0.5048 0.4967 0.7272 1\n O O34 1 0.5661 0.2574 0.5000 1\n O O35 1 0.5046 0.4968 0.2727 1\n O O36 1 0.4208 0.7316 0.5000 1\n O O37 1 0.7492 0.2429 0.7019 1\n O O38 1 0.7491 0.2430 0.2980 1\n O O39 1 0.5907 0.7324 0.2700 1\n O O40 1 0.5907 0.7325 0.7303 1\n O O41 1 0.9929 0.0008 0.2652 1\n O O42 1 0.7633 0.7245 0.0002 1\n O O43 1 0.6669 0.9981 0.7388 1\n O O44 1 0.9033 0.2532 0.0000 1\n O O45 1 0.7535 0.7363 0.5002 1\n O O46 1 0.8247 0.4938 0.2626 1\n O O47 1 0.9162 0.2441 0.5000 1\n O O48 1 0.8246 0.4937 0.7376 1\n O O49 1 0.9161 0.7490 0.7486 1\n O O50 1 0.9157 0.7502 0.2523 1\n O O51 1 0.9928 0.0007 0.7348 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Ta12O35\n_chemical_formula_sum \"Nd4 Ta12 O35\"\n_cell_length_a 11.9936\n_cell_length_b 8.8723\n_cell_length_c 7.8998\n_cell_angle_alpha 90.0039\n_cell_angle_beta 90.0086\n_cell_angle_gamma 63.2365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0293 0.5051 0.9997 1.0000\n Nd Nd2 1.0000 0.3615 0.4973 0.5000 1.0000\n Nd Nd3 1.0000 0.6839 0.5009 0.5000 1.0000\n Nd Nd4 1.0000 0.8564 0.0011 0.4997 1.0000\n Ta Ta1 1.0000 0.2622 0.2430 0.2520 1.0000\n Ta Ta2 1.0000 0.2623 0.2429 0.7478 1.0000\n Ta Ta3 1.0000 0.0974 0.7522 0.2491 1.0000\n Ta Ta4 1.0000 0.0974 0.7522 0.7508 1.0000\n Ta Ta5 1.0000 0.5886 0.2463 0.2429 1.0000\n Ta Ta6 1.0000 0.5888 0.2462 0.7569 1.0000\n Ta Ta7 1.0000 0.4257 0.7579 0.2437 1.0000\n Ta Ta8 1.0000 0.4257 0.7578 0.7563 1.0000\n Ta Ta9 1.0000 0.9290 0.2506 0.2434 1.0000\n Ta Ta10 1.0000 0.9290 0.2504 0.7566 1.0000\n Ta Ta11 1.0000 0.7540 0.7547 0.2468 1.0000\n Ta Ta12 1.0000 0.7541 0.7545 0.7535 1.0000\n O O1 1.0000 0.0779 0.2713 0.2227 1.0000\n O O2 1.0000 0.0779 0.2712 0.7771 1.0000\n O O3 1.0000 0.3363 0.0021 0.2502 1.0000\n O O4 1.0000 0.2429 0.2702 0.9999 1.0000\n O O5 1.0000 0.0776 0.7501 1e-06 1.0000\n O O6 1.0000 0.1560 0.5074 0.7597 1.0000\n O O7 1.0000 0.2428 0.2717 0.4999 1.0000\n O O8 1.0000 0.1558 0.5076 0.2402 1.0000\n O O9 1.0000 0.0735 0.7556 0.5000 1.0000\n O O10 1.0000 0.4087 0.2758 0.2604 1.0000\n O O11 1.0000 0.4089 0.2757 0.7395 1.0000\n O O12 1.0000 0.2611 0.7288 0.7298 1.0000\n O O13 1.0000 0.2610 0.7290 0.2703 1.0000\n O O14 1.0000 0.6664 0.9983 0.2613 1.0000\n O O15 1.0000 0.5916 0.2503 0.9999 1.0000\n O O16 1.0000 0.4214 0.7422 0.0000 1.0000\n O O17 1.0000 0.3363 0.0020 0.7497 1.0000\n O O18 1.0000 0.5048 0.4967 0.7272 1.0000\n O O19 1.0000 0.5661 0.2574 0.5000 1.0000\n O O20 1.0000 0.4208 0.7316 0.5000 1.0000\n O O21 1.0000 0.7492 0.2429 0.7019 1.0000\n O O22 1.0000 0.7491 0.2430 0.2980 1.0000\n O O23 1.0000 0.5907 0.7324 0.2700 1.0000\n O O24 1.0000 0.5907 0.7325 0.7303 1.0000\n O O25 1.0000 0.9929 0.0008 0.2652 1.0000\n O O26 1.0000 0.7633 0.7245 0.0002 1.0000\n O O27 1.0000 0.6669 0.9981 0.7388 1.0000\n O O28 1.0000 0.9033 0.2532 1e-05 1.0000\n O O29 1.0000 0.7535 0.7363 0.5002 1.0000\n O O30 1.0000 0.8247 0.4938 0.2626 1.0000\n O O31 1.0000 0.9162 0.2441 0.5000 1.0000\n O O32 1.0000 0.8246 0.4937 0.7376 1.0000\n O O33 1.0000 0.9161 0.7490 0.7486 1.0000\n O O34 1.0000 0.9157 0.7502 0.2523 1.0000\n O O35 1.0000 0.9928 0.0007 0.7348 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3TbTi2Nb2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4858\n_cell_length_b 5.6353\n_cell_length_c 15.4753\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3TbTi2Nb2O12\n_chemical_formula_sum 'Na6 Tb2 Ti4 Nb4 O24'\n_cell_volume 478.4001\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0046 0.9791 0.3707 1\n Na Na1 1 0.0046 0.9791 0.8793 1\n Na Na2 1 0.4954 0.4791 0.8793 1\n Na Na3 1 0.4954 0.4791 0.3707 1\n Na Na4 1 0.5133 0.5269 0.6250 1\n Na Na5 1 0.9867 0.0269 0.6250 1\n Tb Tb6 1 0.5090 0.5634 0.1250 1\n Tb Tb7 1 0.9910 0.0634 0.1250 1\n Ti Ti8 1 0.0089 0.5266 0.9984 1\n Ti Ti9 1 0.0089 0.5266 0.2516 1\n Ti Ti10 1 0.4911 0.0266 0.2516 1\n Ti Ti11 1 0.4911 0.0266 0.9984 1\n Nb Nb12 1 0.0037 0.5147 0.4980 1\n Nb Nb13 1 0.0037 0.5147 0.7520 1\n Nb Nb14 1 0.4963 0.0147 0.7520 1\n Nb Nb15 1 0.4963 0.0147 0.4980 1\n O O16 1 0.0921 0.4642 0.1250 1\n O O17 1 0.0812 0.4797 0.6250 1\n O O18 1 0.2152 0.2105 0.4767 1\n O O19 1 0.2045 0.1959 0.2604 1\n O O20 1 0.2152 0.2105 0.7733 1\n O O21 1 0.2045 0.1959 0.9896 1\n O O22 1 0.2955 0.6959 0.2604 1\n O O23 1 0.2848 0.7105 0.4767 1\n O O24 1 0.2848 0.7105 0.7733 1\n O O25 1 0.2955 0.6959 0.9896 1\n O O26 1 0.4079 0.9642 0.1250 1\n O O27 1 0.4188 0.9797 0.6250 1\n O O28 1 0.5761 0.0076 0.8798 1\n O O29 1 0.5761 0.0076 0.3702 1\n O O30 1 0.7052 0.2799 0.0316 1\n O O31 1 0.7052 0.2799 0.2184 1\n O O32 1 0.7217 0.2687 0.5193 1\n O O33 1 0.7217 0.2687 0.7307 1\n O O34 1 0.7948 0.7799 0.0316 1\n O O35 1 0.7948 0.7799 0.2184 1\n O O36 1 0.7783 0.7687 0.5193 1\n O O37 1 0.7783 0.7687 0.7307 1\n O O38 1 0.9239 0.5076 0.3702 1\n O O39 1 0.9239 0.5076 0.8798 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Tb2Ti4Nb4O23\n_chemical_formula_sum \"Na6 Tb2 Ti4 Nb4 O23\"\n_cell_length_a 5.4858\n_cell_length_b 5.6353\n_cell_length_c 15.4753\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0046 0.9791 0.3707 1.0000\n Na Na2 1.0000 0.0046 0.9791 0.8793 1.0000\n Na Na3 1.0000 0.4954 0.4791 0.8793 1.0000\n Na Na4 1.0000 0.4954 0.4791 0.3707 1.0000\n Na Na5 1.0000 0.5133 0.5269 0.6250 1.0000\n Na Na6 1.0000 0.9867 0.0269 0.6250 1.0000\n Tb Tb1 1.0000 0.5090 0.5634 0.1250 1.0000\n Tb Tb2 1.0000 0.9910 0.0634 0.1250 1.0000\n Ti Ti1 1.0000 0.0089 0.5266 0.9984 1.0000\n Ti Ti2 1.0000 0.0089 0.5266 0.2516 1.0000\n Ti Ti3 1.0000 0.4911 0.0266 0.2516 1.0000\n Ti Ti4 1.0000 0.4911 0.0266 0.9984 1.0000\n Nb Nb1 1.0000 0.0037 0.5147 0.4980 1.0000\n Nb Nb2 1.0000 0.0037 0.5147 0.7520 1.0000\n Nb Nb3 1.0000 0.4963 0.0147 0.7520 1.0000\n Nb Nb4 1.0000 0.4963 0.0147 0.4980 1.0000\n O O1 1.0000 0.0921 0.4642 0.1250 1.0000\n O O2 1.0000 0.2152 0.2105 0.4767 1.0000\n O O3 1.0000 0.2045 0.1959 0.2604 1.0000\n O O4 1.0000 0.2152 0.2105 0.7733 1.0000\n O O5 1.0000 0.2045 0.1959 0.9896 1.0000\n O O6 1.0000 0.2955 0.6959 0.2604 1.0000\n O O7 1.0000 0.2848 0.7105 0.4767 1.0000\n O O8 1.0000 0.2848 0.7105 0.7733 1.0000\n O O9 1.0000 0.2955 0.6959 0.9896 1.0000\n O O10 1.0000 0.4079 0.9642 0.1250 1.0000\n O O11 1.0000 0.4188 0.9797 0.6250 1.0000\n O O12 1.0000 0.5761 0.0076 0.8798 1.0000\n O O13 1.0000 0.5761 0.0076 0.3702 1.0000\n O O14 1.0000 0.7052 0.2799 0.0316 1.0000\n O O15 1.0000 0.7052 0.2799 0.2184 1.0000\n O O16 1.0000 0.7217 0.2687 0.5193 1.0000\n O O17 1.0000 0.7217 0.2687 0.7307 1.0000\n O O18 1.0000 0.7948 0.7799 0.0316 1.0000\n O O19 1.0000 0.7948 0.7799 0.2184 1.0000\n O O20 1.0000 0.7783 0.7687 0.5193 1.0000\n O O21 1.0000 0.7783 0.7687 0.7307 1.0000\n O O22 1.0000 0.9239 0.5076 0.3702 1.0000\n O O23 1.0000 0.9239 0.5076 0.8798 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9783\n_cell_length_b 5.0007\n_cell_length_c 7.4761\n_cell_angle_alpha 106.5808\n_cell_angle_beta 98.9535\n_cell_angle_gamma 88.6196\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CoO3\n_chemical_formula_sum 'Li4 Co2 O6'\n_cell_volume 105.3905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3367 0.5021 0.1655 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Li Li2 1 0.6633 0.4979 0.8345 1\n Li Li3 1 0.5000 0.0000 0.5000 1\n Co Co4 1 0.1560 0.9942 0.8214 1\n Co Co5 1 0.8440 0.0058 0.1786 1\n O O6 1 0.7739 0.2169 0.0018 1\n O O7 1 0.4390 0.2361 0.3210 1\n O O8 1 0.0956 0.2303 0.6887 1\n O O9 1 0.9044 0.7697 0.3113 1\n O O10 1 0.5610 0.7639 0.6790 1\n O O11 1 0.2261 0.7831 0.9982 1\n", + "output": "data_image0\n_chemical_formula_structural Li3Co2O6\n_chemical_formula_sum \"Li3 Co2 O6\"\n_cell_length_a 2.9783\n_cell_length_b 5.0007\n_cell_length_c 7.4761\n_cell_angle_alpha 106.5808\n_cell_angle_beta 98.9535\n_cell_angle_gamma 88.6196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3367 0.5021 0.1655 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li3 1.0000 0.6633 0.4979 0.8345 1.0000\n Co Co1 1.0000 0.1560 0.9942 0.8214 1.0000\n Co Co2 1.0000 0.8440 0.0058 0.1786 1.0000\n O O1 1.0000 0.7739 0.2169 0.0018 1.0000\n O O2 1.0000 0.4390 0.2361 0.3210 1.0000\n O O3 1.0000 0.0956 0.2303 0.6887 1.0000\n O O4 1.0000 0.9044 0.7697 0.3113 1.0000\n O O5 1.0000 0.5610 0.7639 0.6790 1.0000\n O O6 1.0000 0.2261 0.7831 0.9982 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3MnCoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0276\n_cell_length_b 5.0814\n_cell_length_c 12.4031\n_cell_angle_alpha 100.7336\n_cell_angle_beta 87.8714\n_cell_angle_gamma 103.0195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnCoO5\n_chemical_formula_sum 'Li6 Mn2 Co2 O10'\n_cell_volume 182.6547\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6035 0.1986 0.2026 1\n Li Li1 1 0.2009 0.3938 0.3995 1\n Li Li2 1 0.7991 0.6062 0.6005 1\n Li Li3 1 0.3965 0.8014 0.7974 1\n Li Li4 1 0.0000 0.0000 0.0000 1\n Li Li5 1 0.5000 0.0000 0.5000 1\n Mn Mn6 1 0.3041 0.6024 0.1030 1\n Mn Mn7 1 0.6959 0.3976 0.8970 1\n Co Co8 1 0.9107 0.8095 0.3104 1\n Co Co9 1 0.0893 0.1905 0.6896 1\n O O10 1 0.9659 0.8848 0.1610 1\n O O11 1 0.5586 0.0725 0.3471 1\n O O12 1 0.1540 0.2995 0.5645 1\n O O13 1 0.7624 0.4787 0.7510 1\n O O14 1 0.3735 0.6909 0.9546 1\n O O15 1 0.2376 0.5213 0.2490 1\n O O16 1 0.8460 0.7005 0.4355 1\n O O17 1 0.4414 0.9275 0.6529 1\n O O18 1 0.0341 0.1152 0.8390 1\n O O19 1 0.6265 0.3091 0.0454 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn2Co2O9\n_chemical_formula_sum \"Li6 Mn2 Co2 O9\"\n_cell_length_a 3.0276\n_cell_length_b 5.0814\n_cell_length_c 12.4031\n_cell_angle_alpha 100.7336\n_cell_angle_beta 87.8714\n_cell_angle_gamma 103.0195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6035 0.1986 0.2026 1.0000\n Li Li2 1.0000 0.2009 0.3938 0.3995 1.0000\n Li Li3 1.0000 0.7991 0.6062 0.6005 1.0000\n Li Li4 1.0000 0.3965 0.8014 0.7974 1.0000\n Li Li5 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li6 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.3041 0.6024 0.1030 1.0000\n Mn Mn2 1.0000 0.6959 0.3976 0.8970 1.0000\n Co Co1 1.0000 0.9107 0.8095 0.3104 1.0000\n Co Co2 1.0000 0.0893 0.1905 0.6896 1.0000\n O O1 1.0000 0.9659 0.8848 0.1610 1.0000\n O O2 1.0000 0.5586 0.0725 0.3471 1.0000\n O O3 1.0000 0.1540 0.2995 0.5645 1.0000\n O O4 1.0000 0.3735 0.6909 0.9546 1.0000\n O O5 1.0000 0.2376 0.5213 0.2490 1.0000\n O O6 1.0000 0.8460 0.7005 0.4355 1.0000\n O O7 1.0000 0.4414 0.9275 0.6529 1.0000\n O O8 1.0000 0.0341 0.1152 0.8390 1.0000\n O O9 1.0000 0.6265 0.3091 0.0454 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3MnCoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0501\n_cell_length_b 5.1364\n_cell_length_c 7.7222\n_cell_angle_alpha 102.9785\n_cell_angle_beta 108.5624\n_cell_angle_gamma 99.8537\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnCoO5\n_chemical_formula_sum 'Li6 Mn2 Co2 O10'\n_cell_volume 178.5420\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2034 0.4966 0.8974 1\n Li Li1 1 0.7832 0.4930 0.0921 1\n Li Li2 1 0.4078 0.5002 0.2994 1\n Li Li3 1 0.0058 0.5089 0.5075 1\n Li Li4 1 0.5959 0.4987 0.7056 1\n Li Li5 1 0.4003 0.0018 0.8022 1\n Mn Mn6 1 0.0015 0.0035 0.9967 1\n Mn Mn7 1 0.2002 0.9985 0.4008 1\n Co Co8 1 0.5969 0.9995 0.1908 1\n Co Co9 1 0.8038 0.9980 0.6076 1\n O O10 1 0.9876 0.7671 0.7639 1\n O O11 1 0.6214 0.7749 0.9667 1\n O O12 1 0.1945 0.7815 0.1532 1\n O O13 1 0.8268 0.7684 0.3560 1\n O O14 1 0.4066 0.7791 0.5361 1\n O O15 1 0.3794 0.2319 0.0520 1\n O O16 1 0.0056 0.2210 0.2460 1\n O O17 1 0.5803 0.2221 0.4399 1\n O O18 1 0.1785 0.2257 0.6271 1\n O O19 1 0.8206 0.2296 0.8592 1\n", + "output": "data_image0\n_chemical_formula_structural Li5Mn2Co2O10\n_chemical_formula_sum \"Li5 Mn2 Co2 O10\"\n_cell_length_a 5.0501\n_cell_length_b 5.1364\n_cell_length_c 7.7222\n_cell_angle_alpha 102.9785\n_cell_angle_beta 108.5624\n_cell_angle_gamma 99.8537\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2034 0.4966 0.8974 1.0000\n Li Li2 1.0000 0.7832 0.4930 0.0921 1.0000\n Li Li3 1.0000 0.0058 0.5089 0.5075 1.0000\n Li Li4 1.0000 0.5959 0.4987 0.7056 1.0000\n Li Li5 1.0000 0.4003 0.0018 0.8022 1.0000\n Mn Mn1 1.0000 0.0015 0.0035 0.9967 1.0000\n Mn Mn2 1.0000 0.2002 0.9985 0.4008 1.0000\n Co Co1 1.0000 0.5969 0.9995 0.1908 1.0000\n Co Co2 1.0000 0.8038 0.9980 0.6076 1.0000\n O O1 1.0000 0.9876 0.7671 0.7639 1.0000\n O O2 1.0000 0.6214 0.7749 0.9667 1.0000\n O O3 1.0000 0.1945 0.7815 0.1532 1.0000\n O O4 1.0000 0.8268 0.7684 0.3560 1.0000\n O O5 1.0000 0.4066 0.7791 0.5361 1.0000\n O O6 1.0000 0.3794 0.2319 0.0520 1.0000\n O O7 1.0000 0.0056 0.2210 0.2460 1.0000\n O O8 1.0000 0.5803 0.2221 0.4399 1.0000\n O O9 1.0000 0.1785 0.2257 0.6271 1.0000\n O O10 1.0000 0.8206 0.2296 0.8592 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Mn3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8866\n_cell_length_b 6.8866\n_cell_length_c 14.7582\n_cell_angle_alpha 65.7729\n_cell_angle_beta 65.7729\n_cell_angle_gamma 24.1626\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Mn3O7\n_chemical_formula_sum 'Li8 Mn6 O14'\n_cell_volume 260.0495\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7115 0.7115 0.9306 1\n Li Li1 1 0.2885 0.2885 0.0694 1\n Li Li2 1 0.8653 0.8653 0.2090 1\n Li Li3 1 0.1347 0.1347 0.7910 1\n Li Li4 1 0.5731 0.5731 0.6430 1\n Li Li5 1 0.4269 0.4269 0.3570 1\n Li Li6 1 0.0000 0.0000 0.5000 1\n Li Li7 1 0.0000 0.0000 0.0000 1\n Mn Mn8 1 0.4364 0.4364 0.8630 1\n Mn Mn9 1 0.5636 0.5636 0.1370 1\n Mn Mn10 1 0.1406 0.1406 0.2821 1\n Mn Mn11 1 0.7129 0.7129 0.4281 1\n Mn Mn12 1 0.2871 0.2871 0.5719 1\n Mn Mn13 1 0.8594 0.8594 0.7179 1\n O O14 1 0.8630 0.8630 0.9547 1\n O O15 1 0.4428 0.4428 0.1114 1\n O O16 1 0.0050 0.0050 0.2366 1\n O O17 1 0.2992 0.2992 0.8181 1\n O O18 1 0.7195 0.7195 0.6687 1\n O O19 1 0.5739 0.5739 0.3797 1\n O O20 1 0.1446 0.1446 0.5256 1\n O O21 1 0.5572 0.5572 0.8886 1\n O O22 1 0.1370 0.1370 0.0453 1\n O O23 1 0.7008 0.7008 0.1819 1\n O O24 1 0.9950 0.9950 0.7634 1\n O O25 1 0.4261 0.4261 0.6203 1\n O O26 1 0.2805 0.2805 0.3313 1\n O O27 1 0.8554 0.8554 0.4744 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn5O14\n_chemical_formula_sum \"Li8 Mn5 O14\"\n_cell_length_a 6.8866\n_cell_length_b 6.8866\n_cell_length_c 14.7582\n_cell_angle_alpha 65.7729\n_cell_angle_beta 65.7729\n_cell_angle_gamma 24.1626\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7115 0.7115 0.9306 1.0000\n Li Li2 1.0000 0.2885 0.2885 0.0694 1.0000\n Li Li3 1.0000 0.8653 0.8653 0.2090 1.0000\n Li Li4 1.0000 0.1347 0.1347 0.7910 1.0000\n Li Li5 1.0000 0.5731 0.5731 0.6430 1.0000\n Li Li6 1.0000 0.4269 0.4269 0.3570 1.0000\n Li Li7 1.0000 0.0000 0.0000 0.5000 1.0000\n Li Li8 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.4364 0.4364 0.8630 1.0000\n Mn Mn2 1.0000 0.5636 0.5636 0.1370 1.0000\n Mn Mn3 1.0000 0.1406 0.1406 0.2821 1.0000\n Mn Mn4 1.0000 0.7129 0.7129 0.4281 1.0000\n Mn Mn5 1.0000 0.2871 0.2871 0.5719 1.0000\n O O1 1.0000 0.8630 0.8630 0.9547 1.0000\n O O2 1.0000 0.4428 0.4428 0.1114 1.0000\n O O3 1.0000 0.0050 0.0050 0.2366 1.0000\n O O4 1.0000 0.2992 0.2992 0.8181 1.0000\n O O5 1.0000 0.7195 0.7195 0.6687 1.0000\n O O6 1.0000 0.5739 0.5739 0.3797 1.0000\n O O7 1.0000 0.1446 0.1446 0.5256 1.0000\n O O8 1.0000 0.5572 0.5572 0.8886 1.0000\n O O9 1.0000 0.1370 0.1370 0.0453 1.0000\n O O10 1.0000 0.7008 0.7008 0.1819 1.0000\n O O11 1.0000 0.9950 0.9950 0.7634 1.0000\n O O12 1.0000 0.4261 0.4261 0.6203 1.0000\n O O13 1.0000 0.2805 0.2805 0.3313 1.0000\n O O14 1.0000 0.8554 0.8554 0.4744 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9238\n_cell_length_b 10.6290\n_cell_length_c 8.3651\n_cell_angle_alpha 78.4731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0946\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 252.1932\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4286 0.1429 0.2143 1\n Li Li1 1 0.2890 0.4220 0.6443 1\n Li Li2 1 0.1440 0.7120 0.0692 1\n Li Li3 1 0.9994 0.0012 0.5157 1\n Li Li4 1 0.8577 0.2845 0.9128 1\n Li Li5 1 0.7132 0.5737 0.3593 1\n Li Li6 1 0.5682 0.8637 0.7842 1\n Li Li7 1 0.4286 0.1429 0.7143 1\n Mn Mn8 1 0.9985 0.0030 0.9882 1\n Mn Mn9 1 0.8586 0.2827 0.4404 1\n Co Co10 1 0.7152 0.5696 0.8568 1\n Co Co11 1 0.5706 0.8588 0.2846 1\n Co Co12 1 0.2865 0.4269 0.1440 1\n Co Co13 1 0.1420 0.7161 0.5718 1\n O O14 1 0.4363 0.1273 0.9706 1\n O O15 1 0.2933 0.4134 0.3945 1\n O O16 1 0.1494 0.7013 0.8216 1\n O O17 1 0.0049 0.9902 0.2365 1\n O O18 1 0.8562 0.2875 0.6567 1\n O O19 1 0.7195 0.5611 0.1075 1\n O O20 1 0.5740 0.8520 0.5321 1\n O O21 1 0.4208 0.1584 0.4580 1\n O O22 1 0.2832 0.4337 0.8964 1\n O O23 1 0.1377 0.7247 0.3211 1\n O O24 1 0.0009 0.9982 0.7719 1\n O O25 1 0.8523 0.2955 0.1921 1\n O O26 1 0.7078 0.5844 0.6070 1\n O O27 1 0.5638 0.8723 0.0341 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Mn2Co4O14\n_chemical_formula_sum \"Li7 Mn2 Co4 O14\"\n_cell_length_a 2.9238\n_cell_length_b 10.6290\n_cell_length_c 8.3651\n_cell_angle_alpha 78.4731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0946\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4286 0.1429 0.2143 1.0000\n Li Li2 1.0000 0.2890 0.4220 0.6443 1.0000\n Li Li3 1.0000 0.9994 0.0012 0.5157 1.0000\n Li Li4 1.0000 0.8577 0.2845 0.9128 1.0000\n Li Li5 1.0000 0.7132 0.5737 0.3593 1.0000\n Li Li6 1.0000 0.5682 0.8637 0.7842 1.0000\n Li Li7 1.0000 0.4286 0.1429 0.7143 1.0000\n Mn Mn1 1.0000 0.9985 0.0030 0.9882 1.0000\n Mn Mn2 1.0000 0.8586 0.2827 0.4404 1.0000\n Co Co1 1.0000 0.7152 0.5696 0.8568 1.0000\n Co Co2 1.0000 0.5706 0.8588 0.2846 1.0000\n Co Co3 1.0000 0.2865 0.4269 0.1440 1.0000\n Co Co4 1.0000 0.1420 0.7161 0.5718 1.0000\n O O1 1.0000 0.4363 0.1273 0.9706 1.0000\n O O2 1.0000 0.2933 0.4134 0.3945 1.0000\n O O3 1.0000 0.1494 0.7013 0.8216 1.0000\n O O4 1.0000 0.0049 0.9902 0.2365 1.0000\n O O5 1.0000 0.8562 0.2875 0.6567 1.0000\n O O6 1.0000 0.7195 0.5611 0.1075 1.0000\n O O7 1.0000 0.5740 0.8520 0.5321 1.0000\n O O8 1.0000 0.4208 0.1584 0.4580 1.0000\n O O9 1.0000 0.2832 0.4337 0.8964 1.0000\n O O10 1.0000 0.1377 0.7247 0.3211 1.0000\n O O11 1.0000 0.0009 0.9982 0.7719 1.0000\n O O12 1.0000 0.8523 0.2955 0.1921 1.0000\n O O13 1.0000 0.7078 0.5844 0.6070 1.0000\n O O14 1.0000 0.5638 0.8723 0.0341 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9901\n_cell_length_b 2.9901\n_cell_length_c 34.5028\n_cell_angle_alpha 87.1444\n_cell_angle_beta 87.1444\n_cell_angle_gamma 57.2016\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 258.8905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7177 0.7177 0.9272 1\n Li Li1 1 0.1398 0.1398 0.7872 1\n Li Li2 1 0.5745 0.5745 0.6411 1\n Li Li3 1 0.0070 0.0070 0.4983 1\n Li Li4 1 0.4207 0.4207 0.3587 1\n Li Li5 1 0.8549 0.8549 0.2152 1\n Li Li6 1 0.2838 0.2838 0.0724 1\n Li Li7 1 0.7149 0.7149 0.4285 1\n Mn Mn8 1 0.0007 0.0007 0.0001 1\n Mn Mn9 1 0.8565 0.8565 0.7142 1\n Co Co10 1 0.4286 0.4286 0.8572 1\n Co Co11 1 0.2886 0.2886 0.5718 1\n Co Co12 1 0.1405 0.1405 0.2849 1\n Co Co13 1 0.5713 0.5713 0.1433 1\n O O14 1 0.3792 0.3792 0.9671 1\n O O15 1 0.7790 0.7790 0.8242 1\n O O16 1 0.2352 0.2352 0.6809 1\n O O17 1 0.6528 0.6528 0.5425 1\n O O18 1 0.0734 0.0734 0.3911 1\n O O19 1 0.5138 0.5138 0.2532 1\n O O20 1 0.9258 0.9258 0.1108 1\n O O21 1 0.0779 0.0779 0.8902 1\n O O22 1 0.4785 0.4785 0.7471 1\n O O23 1 0.9152 0.9152 0.6036 1\n O O24 1 0.3551 0.3551 0.4659 1\n O O25 1 0.7759 0.7759 0.3143 1\n O O26 1 0.2181 0.2181 0.1755 1\n O O27 1 0.6207 0.6207 0.0335 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O13\n_chemical_formula_sum \"Li8 Mn2 Co4 O13\"\n_cell_length_a 2.9901\n_cell_length_b 2.9901\n_cell_length_c 34.5028\n_cell_angle_alpha 87.1444\n_cell_angle_beta 87.1444\n_cell_angle_gamma 57.2016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7177 0.7177 0.9272 1.0000\n Li Li2 1.0000 0.1398 0.1398 0.7872 1.0000\n Li Li3 1.0000 0.5745 0.5745 0.6411 1.0000\n Li Li4 1.0000 0.0070 0.0070 0.4983 1.0000\n Li Li5 1.0000 0.4207 0.4207 0.3587 1.0000\n Li Li6 1.0000 0.8549 0.8549 0.2152 1.0000\n Li Li7 1.0000 0.2838 0.2838 0.0724 1.0000\n Li Li8 1.0000 0.7149 0.7149 0.4285 1.0000\n Mn Mn1 1.0000 0.0007 0.0007 0.0001 1.0000\n Mn Mn2 1.0000 0.8565 0.8565 0.7142 1.0000\n Co Co1 1.0000 0.4286 0.4286 0.8572 1.0000\n Co Co2 1.0000 0.2886 0.2886 0.5718 1.0000\n Co Co3 1.0000 0.1405 0.1405 0.2849 1.0000\n Co Co4 1.0000 0.5713 0.5713 0.1433 1.0000\n O O1 1.0000 0.3792 0.3792 0.9671 1.0000\n O O2 1.0000 0.7790 0.7790 0.8242 1.0000\n O O3 1.0000 0.2352 0.2352 0.6809 1.0000\n O O4 1.0000 0.6528 0.6528 0.5425 1.0000\n O O5 1.0000 0.0734 0.0734 0.3911 1.0000\n O O6 1.0000 0.5138 0.5138 0.2532 1.0000\n O O7 1.0000 0.9258 0.9258 0.1108 1.0000\n O O8 1.0000 0.0779 0.0779 0.8902 1.0000\n O O9 1.0000 0.4785 0.4785 0.7471 1.0000\n O O10 1.0000 0.9152 0.9152 0.6036 1.0000\n O O11 1.0000 0.3551 0.3551 0.4659 1.0000\n O O12 1.0000 0.7759 0.7759 0.3143 1.0000\n O O13 1.0000 0.2181 0.2181 0.1755 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0262\n_cell_length_b 5.1212\n_cell_length_c 17.1264\n_cell_angle_alpha 85.6255\n_cell_angle_beta 88.5048\n_cell_angle_gamma 75.6605\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 256.3945\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4299 0.1425 0.8559 1\n Li Li1 1 0.8520 0.2833 0.7132 1\n Li Li2 1 0.2856 0.4218 0.5720 1\n Li Li3 1 0.7144 0.5782 0.4280 1\n Li Li4 1 0.1480 0.7167 0.2868 1\n Li Li5 1 0.5701 0.8575 0.1441 1\n Li Li6 1 0.0000 0.0000 0.0000 1\n Li Li7 1 0.0000 0.0000 0.5000 1\n Mn Mn8 1 0.7064 0.5724 0.9267 1\n Mn Mn9 1 0.2936 0.4276 0.0733 1\n Co Co10 1 0.1373 0.7145 0.7817 1\n Co Co11 1 0.5686 0.8641 0.6363 1\n Co Co12 1 0.4314 0.1359 0.3637 1\n Co Co13 1 0.8627 0.2855 0.2183 1\n O O14 1 0.0388 0.8447 0.8866 1\n O O15 1 0.5203 0.9763 0.7420 1\n O O16 1 0.9186 0.1166 0.6095 1\n O O17 1 0.3566 0.2814 0.4533 1\n O O18 1 0.7635 0.4068 0.3201 1\n O O19 1 0.2349 0.5546 0.1782 1\n O O20 1 0.6188 0.7011 0.0326 1\n O O21 1 0.7651 0.4454 0.8218 1\n O O22 1 0.2365 0.5932 0.6799 1\n O O23 1 0.6434 0.7186 0.5467 1\n O O24 1 0.0814 0.8834 0.3905 1\n O O25 1 0.4797 0.0237 0.2580 1\n O O26 1 0.9612 0.1553 0.1134 1\n O O27 1 0.3812 0.2989 0.9674 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O13\n_chemical_formula_sum \"Li8 Mn2 Co4 O13\"\n_cell_length_a 3.0262\n_cell_length_b 5.1212\n_cell_length_c 17.1264\n_cell_angle_alpha 85.6255\n_cell_angle_beta 88.5048\n_cell_angle_gamma 75.6605\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4299 0.1425 0.8559 1.0000\n Li Li2 1.0000 0.8520 0.2833 0.7132 1.0000\n Li Li3 1.0000 0.2856 0.4218 0.5720 1.0000\n Li Li4 1.0000 0.7144 0.5782 0.4280 1.0000\n Li Li5 1.0000 0.1480 0.7167 0.2868 1.0000\n Li Li6 1.0000 0.5701 0.8575 0.1441 1.0000\n Li Li7 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li8 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn1 1.0000 0.7064 0.5724 0.9267 1.0000\n Mn Mn2 1.0000 0.2936 0.4276 0.0733 1.0000\n Co Co1 1.0000 0.1373 0.7145 0.7817 1.0000\n Co Co2 1.0000 0.5686 0.8641 0.6363 1.0000\n Co Co3 1.0000 0.4314 0.1359 0.3637 1.0000\n Co Co4 1.0000 0.8627 0.2855 0.2183 1.0000\n O O1 1.0000 0.0388 0.8447 0.8866 1.0000\n O O2 1.0000 0.5203 0.9763 0.7420 1.0000\n O O3 1.0000 0.9186 0.1166 0.6095 1.0000\n O O4 1.0000 0.3566 0.2814 0.4533 1.0000\n O O5 1.0000 0.7635 0.4068 0.3201 1.0000\n O O6 1.0000 0.2349 0.5546 0.1782 1.0000\n O O7 1.0000 0.6188 0.7011 0.0326 1.0000\n O O8 1.0000 0.7651 0.4454 0.8218 1.0000\n O O9 1.0000 0.2365 0.5932 0.6799 1.0000\n O O10 1.0000 0.6434 0.7186 0.5467 1.0000\n O O11 1.0000 0.4797 0.0237 0.2580 1.0000\n O O12 1.0000 0.9612 0.1553 0.1134 1.0000\n O O13 1.0000 0.3812 0.2989 0.9674 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4MnCo2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1354\n_cell_length_b 7.6607\n_cell_length_c 7.7107\n_cell_angle_alpha 118.9801\n_cell_angle_beta 109.0811\n_cell_angle_gamma 83.3598\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnCo2O7\n_chemical_formula_sum 'Li8 Mn2 Co4 O14'\n_cell_volume 250.4507\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5082 0.2140 0.0780 1\n Li Li1 1 0.5059 0.4856 0.4935 1\n Li Li2 1 0.5014 0.6453 0.2156 1\n Li Li3 1 0.5024 0.9274 0.6439 1\n Li Li4 1 0.5008 0.0752 0.3647 1\n Li Li5 1 0.4856 0.3542 0.7739 1\n Li Li6 1 0.4979 0.7893 0.9309 1\n Li Li7 1 0.9950 0.2851 0.4281 1\n Mn Mn8 1 0.0040 0.0031 0.0051 1\n Mn Mn9 1 0.9994 0.4281 0.1438 1\n Co Co10 1 0.9983 0.5720 0.8569 1\n Co Co11 1 0.0117 0.8733 0.2968 1\n Co Co12 1 0.9873 0.1490 0.7033 1\n Co Co13 1 0.0006 0.7061 0.5680 1\n O O14 1 0.2164 0.9725 0.8221 1\n O O15 1 0.2235 0.2450 0.2275 1\n O O16 1 0.2194 0.4002 0.9613 1\n O O17 1 0.2313 0.6573 0.3766 1\n O O18 1 0.2376 0.8396 0.1090 1\n O O19 1 0.2399 0.0893 0.5317 1\n O O20 1 0.2204 0.5486 0.6896 1\n O O21 1 0.7713 0.4683 0.3113 1\n O O22 1 0.7800 0.7600 0.7701 1\n O O23 1 0.7695 0.8867 0.4686 1\n O O24 1 0.7774 0.1855 0.9134 1\n O O25 1 0.7524 0.3117 0.6114 1\n O O26 1 0.7892 0.6037 0.0393 1\n O O27 1 0.7731 0.0239 0.1656 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co4O13\n_chemical_formula_sum \"Li8 Mn2 Co4 O13\"\n_cell_length_a 5.1354\n_cell_length_b 7.6607\n_cell_length_c 7.7107\n_cell_angle_alpha 118.9801\n_cell_angle_beta 109.0811\n_cell_angle_gamma 83.3598\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5082 0.2140 0.0780 1.0000\n Li Li2 1.0000 0.5059 0.4856 0.4935 1.0000\n Li Li3 1.0000 0.5014 0.6453 0.2156 1.0000\n Li Li4 1.0000 0.5024 0.9274 0.6439 1.0000\n Li Li5 1.0000 0.5008 0.0752 0.3647 1.0000\n Li Li6 1.0000 0.4856 0.3542 0.7739 1.0000\n Li Li7 1.0000 0.4979 0.7893 0.9309 1.0000\n Li Li8 1.0000 0.9950 0.2851 0.4281 1.0000\n Mn Mn1 1.0000 0.0040 0.0031 0.0051 1.0000\n Mn Mn2 1.0000 0.9994 0.4281 0.1438 1.0000\n Co Co1 1.0000 0.9983 0.5720 0.8569 1.0000\n Co Co2 1.0000 0.0117 0.8733 0.2968 1.0000\n Co Co3 1.0000 0.9873 0.1490 0.7033 1.0000\n Co Co4 1.0000 0.0006 0.7061 0.5680 1.0000\n O O1 1.0000 0.2164 0.9725 0.8221 1.0000\n O O2 1.0000 0.2235 0.2450 0.2275 1.0000\n O O3 1.0000 0.2194 0.4002 0.9613 1.0000\n O O4 1.0000 0.2313 0.6573 0.3766 1.0000\n O O5 1.0000 0.2376 0.8396 0.1090 1.0000\n O O6 1.0000 0.2399 0.0893 0.5317 1.0000\n O O7 1.0000 0.2204 0.5486 0.6896 1.0000\n O O8 1.0000 0.7713 0.4683 0.3113 1.0000\n O O9 1.0000 0.7695 0.8867 0.4686 1.0000\n O O10 1.0000 0.7774 0.1855 0.9134 1.0000\n O O11 1.0000 0.7524 0.3117 0.6114 1.0000\n O O12 1.0000 0.7892 0.6037 0.0393 1.0000\n O O13 1.0000 0.7731 0.0239 0.1656 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li7Mn2(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1308\n_cell_length_b 5.8266\n_cell_length_c 7.7561\n_cell_angle_alpha 100.9444\n_cell_angle_beta 96.2327\n_cell_angle_gamma 106.1949\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7Mn2(CoO4)3\n_chemical_formula_sum 'Li7 Mn2 Co3 O12'\n_cell_volume 215.3891\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5081 0.0871 0.8147 1\n Li Li1 1 0.5053 0.5820 0.8238 1\n Li Li2 1 0.5013 0.2528 0.5066 1\n Li Li3 1 0.5069 0.7532 0.5024 1\n Li Li4 1 0.4910 0.4139 0.1764 1\n Li Li5 1 0.4917 0.9141 0.1733 1\n Li Li6 1 0.9990 0.1668 0.6667 1\n Mn Mn7 1 0.0022 0.0002 0.9971 1\n Mn Mn8 1 0.9969 0.4947 0.9968 1\n Co Co9 1 0.9959 0.6571 0.6602 1\n Co Co10 1 0.9935 0.3278 0.3448 1\n Co Co11 1 0.0126 0.8438 0.3511 1\n O O12 1 0.2235 0.7845 0.9256 1\n O O13 1 0.2222 0.2869 0.9293 1\n O O14 1 0.2411 0.9507 0.5698 1\n O O15 1 0.2340 0.4723 0.5837 1\n O O16 1 0.2245 0.1143 0.2368 1\n O O17 1 0.2127 0.6031 0.2385 1\n O O18 1 0.7704 0.3892 0.7663 1\n O O19 1 0.7845 0.8745 0.7630 1\n O O20 1 0.7573 0.5495 0.4177 1\n O O21 1 0.7614 0.0533 0.4032 1\n O O22 1 0.7866 0.7174 0.0818 1\n O O23 1 0.7774 0.2107 0.0704 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Mn2Co2O12\n_chemical_formula_sum \"Li7 Mn2 Co2 O12\"\n_cell_length_a 5.1308\n_cell_length_b 5.8266\n_cell_length_c 7.7561\n_cell_angle_alpha 100.9444\n_cell_angle_beta 96.2327\n_cell_angle_gamma 106.1949\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5081 0.0871 0.8147 1.0000\n Li Li2 1.0000 0.5053 0.5820 0.8238 1.0000\n Li Li3 1.0000 0.5013 0.2528 0.5066 1.0000\n Li Li4 1.0000 0.5069 0.7532 0.5024 1.0000\n Li Li5 1.0000 0.4910 0.4139 0.1764 1.0000\n Li Li6 1.0000 0.4917 0.9141 0.1733 1.0000\n Li Li7 1.0000 0.9990 0.1668 0.6667 1.0000\n Mn Mn1 1.0000 0.0022 0.0002 0.9971 1.0000\n Mn Mn2 1.0000 0.9969 0.4947 0.9968 1.0000\n Co Co1 1.0000 0.9959 0.6571 0.6602 1.0000\n Co Co2 1.0000 0.9935 0.3278 0.3448 1.0000\n O O1 1.0000 0.2235 0.7845 0.9256 1.0000\n O O2 1.0000 0.2222 0.2869 0.9293 1.0000\n O O3 1.0000 0.2411 0.9507 0.5698 1.0000\n O O4 1.0000 0.2340 0.4723 0.5837 1.0000\n O O5 1.0000 0.2245 0.1143 0.2368 1.0000\n O O6 1.0000 0.2127 0.6031 0.2385 1.0000\n O O7 1.0000 0.7704 0.3892 0.7663 1.0000\n O O8 1.0000 0.7845 0.8745 0.7630 1.0000\n O O9 1.0000 0.7573 0.5495 0.4177 1.0000\n O O10 1.0000 0.7614 0.0533 0.4032 1.0000\n O O11 1.0000 0.7866 0.7174 0.0818 1.0000\n O O12 1.0000 0.7774 0.2107 0.0704 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li7Mn2(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9416\n_cell_length_b 6.4627\n_cell_length_c 11.8882\n_cell_angle_alpha 103.6382\n_cell_angle_beta 92.2665\n_cell_angle_gamma 103.0701\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7Mn2(CoO4)3\n_chemical_formula_sum 'Li7 Mn2 Co3 O12'\n_cell_volume 212.9071\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0013 0.0033 0.2512 1\n Li Li1 1 0.3279 0.6639 0.5854 1\n Li Li2 1 0.6628 0.3298 0.4197 1\n Li Li3 1 0.0025 0.9963 0.7493 1\n Li Li4 1 0.6752 0.3476 0.9140 1\n Li Li5 1 0.3322 0.6603 0.0768 1\n Li Li6 1 0.3241 0.6605 0.8364 1\n Mn Mn7 1 0.9890 0.9891 0.9964 1\n Mn Mn8 1 0.3419 0.6675 0.3324 1\n Co Co9 1 0.6696 0.3490 0.6745 1\n Co Co10 1 0.9981 0.0038 0.5023 1\n Co Co11 1 0.6749 0.3326 0.1645 1\n O O12 1 0.5153 0.0149 0.1143 1\n O O13 1 0.8169 0.6816 0.4555 1\n O O14 1 0.1925 0.3415 0.2777 1\n O O15 1 0.4827 0.0211 0.6210 1\n O O16 1 0.1376 0.3287 0.7826 1\n O O17 1 0.8374 0.6889 0.9635 1\n O O18 1 0.5244 0.9916 0.3785 1\n O O19 1 0.8207 0.6375 0.7010 1\n O O20 1 0.1788 0.3150 0.5448 1\n O O21 1 0.4811 0.0026 0.8911 1\n O O22 1 0.1517 0.3200 0.0547 1\n O O23 1 0.8614 0.6528 0.2122 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn2Co3O12\n_chemical_formula_sum \"Li6 Mn2 Co3 O12\"\n_cell_length_a 2.9416\n_cell_length_b 6.4627\n_cell_length_c 11.8882\n_cell_angle_alpha 103.6382\n_cell_angle_beta 92.2665\n_cell_angle_gamma 103.0701\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0013 0.0033 0.2512 1.0000\n Li Li2 1.0000 0.3279 0.6639 0.5854 1.0000\n Li Li3 1.0000 0.6628 0.3298 0.4197 1.0000\n Li Li4 1.0000 0.0025 0.9963 0.7493 1.0000\n Li Li5 1.0000 0.6752 0.3476 0.9140 1.0000\n Li Li6 1.0000 0.3322 0.6603 0.0768 1.0000\n Mn Mn1 1.0000 0.9890 0.9891 0.9964 1.0000\n Mn Mn2 1.0000 0.3419 0.6675 0.3324 1.0000\n Co Co1 1.0000 0.6696 0.3490 0.6745 1.0000\n Co Co2 1.0000 0.9981 0.0038 0.5023 1.0000\n Co Co3 1.0000 0.6749 0.3326 0.1645 1.0000\n O O1 1.0000 0.5153 0.0149 0.1143 1.0000\n O O2 1.0000 0.8169 0.6816 0.4555 1.0000\n O O3 1.0000 0.1925 0.3415 0.2777 1.0000\n O O4 1.0000 0.4827 0.0211 0.6210 1.0000\n O O5 1.0000 0.1376 0.3287 0.7826 1.0000\n O O6 1.0000 0.8374 0.6889 0.9635 1.0000\n O O7 1.0000 0.5244 0.9916 0.3785 1.0000\n O O8 1.0000 0.8207 0.6375 0.7010 1.0000\n O O9 1.0000 0.1788 0.3150 0.5448 1.0000\n O O10 1.0000 0.4811 0.0026 0.8911 1.0000\n O O11 1.0000 0.1517 0.3200 0.0547 1.0000\n O O12 1.0000 0.8614 0.6528 0.2122 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1103\n_cell_length_b 7.6799\n_cell_length_c 7.7538\n_cell_angle_alpha 82.6549\n_cell_angle_beta 83.5411\n_cell_angle_gamma 71.8807\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 285.9910\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5013 0.9381 0.1842 1\n Li Li1 1 0.5052 0.5624 0.3041 1\n Li Li2 1 0.5002 0.8124 0.5658 1\n Li Li3 1 0.4979 0.4411 0.6848 1\n Li Li4 1 0.4972 0.6802 0.9454 1\n Li Li5 1 0.4912 0.3196 0.0624 1\n Li Li6 1 0.4972 0.1885 0.4364 1\n Li Li7 1 0.5070 0.0573 0.8149 1\n Li Li8 1 0.0001 0.6242 0.1242 1\n Mn Mn9 1 0.0109 0.9959 0.9998 1\n Mn Mn10 1 0.9940 0.5010 0.4981 1\n Co Co11 1 0.9923 0.2622 0.2467 1\n Co Co12 1 0.0002 0.8734 0.3710 1\n Co Co13 1 0.0007 0.1237 0.6237 1\n Co Co14 1 0.9971 0.7493 0.7578 1\n Co Co15 1 0.0007 0.3837 0.8801 1\n O O16 1 0.2281 0.1577 0.0302 1\n O O17 1 0.2317 0.8020 0.1522 1\n O O18 1 0.2192 0.0332 0.4158 1\n O O19 1 0.2195 0.6543 0.5361 1\n O O20 1 0.2412 0.9039 0.7965 1\n O O21 1 0.2392 0.5220 0.8966 1\n O O22 1 0.2234 0.4033 0.2950 1\n O O23 1 0.2115 0.2893 0.6454 1\n O O24 1 0.7751 0.7146 0.3603 1\n O O25 1 0.7607 0.3550 0.4644 1\n O O26 1 0.7705 0.5860 0.7114 1\n O O27 1 0.7942 0.2028 0.8419 1\n O O28 1 0.7574 0.4558 0.0906 1\n O O29 1 0.7762 0.0873 0.2078 1\n O O30 1 0.7777 0.9717 0.5968 1\n O O31 1 0.7813 0.8481 0.9598 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co5O16\n_chemical_formula_sum \"Li8 Mn2 Co5 O16\"\n_cell_length_a 5.1103\n_cell_length_b 7.6799\n_cell_length_c 7.7538\n_cell_angle_alpha 82.6549\n_cell_angle_beta 83.5411\n_cell_angle_gamma 71.8807\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5013 0.9381 0.1842 1.0000\n Li Li2 1.0000 0.5052 0.5624 0.3041 1.0000\n Li Li3 1.0000 0.5002 0.8124 0.5658 1.0000\n Li Li4 1.0000 0.4979 0.4411 0.6848 1.0000\n Li Li5 1.0000 0.4972 0.6802 0.9454 1.0000\n Li Li6 1.0000 0.4912 0.3196 0.0624 1.0000\n Li Li7 1.0000 0.5070 0.0573 0.8149 1.0000\n Li Li8 1.0000 0.0001 0.6242 0.1242 1.0000\n Mn Mn1 1.0000 0.0109 0.9959 0.9998 1.0000\n Mn Mn2 1.0000 0.9940 0.5010 0.4981 1.0000\n Co Co1 1.0000 0.9923 0.2622 0.2467 1.0000\n Co Co2 1.0000 0.0002 0.8734 0.3710 1.0000\n Co Co3 1.0000 0.0007 0.1237 0.6237 1.0000\n Co Co4 1.0000 0.9971 0.7493 0.7578 1.0000\n Co Co5 1.0000 0.0007 0.3837 0.8801 1.0000\n O O1 1.0000 0.2281 0.1577 0.0302 1.0000\n O O2 1.0000 0.2317 0.8020 0.1522 1.0000\n O O3 1.0000 0.2192 0.0332 0.4158 1.0000\n O O4 1.0000 0.2195 0.6543 0.5361 1.0000\n O O5 1.0000 0.2412 0.9039 0.7965 1.0000\n O O6 1.0000 0.2392 0.5220 0.8966 1.0000\n O O7 1.0000 0.2234 0.4033 0.2950 1.0000\n O O8 1.0000 0.2115 0.2893 0.6454 1.0000\n O O9 1.0000 0.7751 0.7146 0.3603 1.0000\n O O10 1.0000 0.7607 0.3550 0.4644 1.0000\n O O11 1.0000 0.7705 0.5860 0.7114 1.0000\n O O12 1.0000 0.7942 0.2028 0.8419 1.0000\n O O13 1.0000 0.7574 0.4558 0.0906 1.0000\n O O14 1.0000 0.7762 0.0873 0.2078 1.0000\n O O15 1.0000 0.7777 0.9717 0.5968 1.0000\n O O16 1.0000 0.7813 0.8481 0.9598 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0263\n_cell_length_b 5.8631\n_cell_length_c 9.8857\n_cell_angle_alpha 88.1262\n_cell_angle_beta 80.3961\n_cell_angle_gamma 88.0858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 286.9767\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2465 0.9989 0.2588 1\n Li Li1 1 0.2632 0.2530 0.7310 1\n Li Li2 1 0.2602 0.5059 0.2615 1\n Li Li3 1 0.7425 0.2577 0.2669 1\n Li Li4 1 0.7398 0.4941 0.7385 1\n Li Li5 1 0.7368 0.7470 0.2690 1\n Li Li6 1 0.2575 0.7423 0.7331 1\n Li Li7 1 0.7535 0.0011 0.7412 1\n Li Li8 1 0.5000 0.5000 0.5000 1\n Mn Mn9 1 0.0000 0.0000 0.0000 1\n Mn Mn10 1 0.0000 0.5000 0.0000 1\n Co Co11 1 0.9819 0.2597 0.5033 1\n Co Co12 1 0.0181 0.7403 0.4967 1\n Co Co13 1 0.4998 0.7518 0.0012 1\n Co Co14 1 0.5000 0.0000 0.5000 1\n Co Co15 1 0.5002 0.2482 0.9988 1\n O O16 1 0.1454 0.7687 0.1122 1\n O O17 1 0.1365 0.0025 0.6158 1\n O O18 1 0.1295 0.2433 0.1046 1\n O O19 1 0.6329 0.9940 0.1045 1\n O O20 1 0.6377 0.2457 0.6200 1\n O O21 1 0.6218 0.4899 0.1061 1\n O O22 1 0.1020 0.5085 0.6243 1\n O O23 1 0.6232 0.7756 0.6107 1\n O O24 1 0.3768 0.2244 0.3893 1\n O O25 1 0.3782 0.5101 0.8939 1\n O O26 1 0.3623 0.7543 0.3800 1\n O O27 1 0.8980 0.4915 0.3757 1\n O O28 1 0.8705 0.7567 0.8954 1\n O O29 1 0.8635 0.9975 0.3842 1\n O O30 1 0.3671 0.0060 0.8955 1\n O O31 1 0.8546 0.2313 0.8878 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn2Co5O16\n_chemical_formula_sum \"Li8 Mn2 Co5 O16\"\n_cell_length_a 5.0263\n_cell_length_b 5.8631\n_cell_length_c 9.8857\n_cell_angle_alpha 88.1262\n_cell_angle_beta 80.3961\n_cell_angle_gamma 88.0858\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2465 0.9989 0.2588 1.0000\n Li Li2 1.0000 0.2632 0.2530 0.7310 1.0000\n Li Li3 1.0000 0.2602 0.5059 0.2615 1.0000\n Li Li4 1.0000 0.7425 0.2577 0.2669 1.0000\n Li Li5 1.0000 0.7368 0.7470 0.2690 1.0000\n Li Li6 1.0000 0.2575 0.7423 0.7331 1.0000\n Li Li7 1.0000 0.7535 0.0011 0.7412 1.0000\n Li Li8 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co1 1.0000 0.9819 0.2597 0.5033 1.0000\n Co Co2 1.0000 0.0181 0.7403 0.4967 1.0000\n Co Co3 1.0000 0.4998 0.7518 0.0012 1.0000\n Co Co4 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co5 1.0000 0.5002 0.2482 0.9988 1.0000\n O O1 1.0000 0.1454 0.7687 0.1122 1.0000\n O O2 1.0000 0.1365 0.0025 0.6158 1.0000\n O O3 1.0000 0.1295 0.2433 0.1046 1.0000\n O O4 1.0000 0.6329 0.9940 0.1045 1.0000\n O O5 1.0000 0.6377 0.2457 0.6200 1.0000\n O O6 1.0000 0.6218 0.4899 0.1061 1.0000\n O O7 1.0000 0.1020 0.5085 0.6243 1.0000\n O O8 1.0000 0.6232 0.7756 0.6107 1.0000\n O O9 1.0000 0.3768 0.2244 0.3893 1.0000\n O O10 1.0000 0.3782 0.5101 0.8939 1.0000\n O O11 1.0000 0.3623 0.7543 0.3800 1.0000\n O O12 1.0000 0.8980 0.4915 0.3757 1.0000\n O O13 1.0000 0.8705 0.7567 0.8954 1.0000\n O O14 1.0000 0.8635 0.9975 0.3842 1.0000\n O O15 1.0000 0.3671 0.0060 0.8955 1.0000\n O O16 1.0000 0.8546 0.2313 0.8878 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1407\n_cell_length_b 10.1407\n_cell_length_c 5.1638\n_cell_angle_alpha 81.4722\n_cell_angle_beta 81.4722\n_cell_angle_gamma 33.2041\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.2925\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2515 0.5033 0.2504 1\n Li Li1 1 0.3785 0.1227 0.4970 1\n Li Li2 1 0.4967 0.7485 0.7496 1\n Li Li3 1 0.6225 0.3775 0.0000 1\n Li Li4 1 0.7517 0.0042 0.2532 1\n Li Li5 1 0.8773 0.6215 0.5030 1\n Li Li6 1 0.9958 0.2483 0.7468 1\n Li Li7 1 0.1211 0.8789 0.0000 1\n Li Li8 1 0.8724 0.1276 0.5000 1\n Mn Mn9 1 0.0038 0.7497 0.7520 1\n Mn Mn10 1 0.2503 0.9962 0.2480 1\n Co Co11 1 0.1268 0.3720 0.0031 1\n Co Co12 1 0.3731 0.6269 0.5000 1\n Co Co13 1 0.5078 0.2507 0.7418 1\n Co Co14 1 0.6280 0.8732 0.9969 1\n Co Co15 1 0.7493 0.4922 0.2582 1\n O O16 1 0.2937 0.5704 0.8791 1\n O O17 1 0.4339 0.1798 0.1108 1\n O O18 1 0.5580 0.8097 0.3514 1\n O O19 1 0.6657 0.4546 0.5987 1\n O O20 1 0.8088 0.0526 0.8711 1\n O O21 1 0.9408 0.6893 0.0965 1\n O O22 1 0.0712 0.2971 0.3629 1\n O O23 1 0.2016 0.9269 0.5808 1\n O O24 1 0.1903 0.4420 0.6486 1\n O O25 1 0.3107 0.0592 0.9035 1\n O O26 1 0.4296 0.7063 0.1209 1\n O O27 1 0.5454 0.3343 0.4013 1\n O O28 1 0.7029 0.9288 0.6371 1\n O O29 1 0.8202 0.5661 0.8892 1\n O O30 1 0.9474 0.1912 0.1289 1\n O O31 1 0.0731 0.7984 0.4192 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O15\n_chemical_formula_sum \"Li9 Mn2 Co5 O15\"\n_cell_length_a 10.1407\n_cell_length_b 10.1407\n_cell_length_c 5.1638\n_cell_angle_alpha 81.4722\n_cell_angle_beta 81.4722\n_cell_angle_gamma 33.2041\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2515 0.5033 0.2504 1.0000\n Li Li2 1.0000 0.3785 0.1227 0.4970 1.0000\n Li Li3 1.0000 0.4967 0.7485 0.7496 1.0000\n Li Li4 1.0000 0.6225 0.3775 0.0000 1.0000\n Li Li5 1.0000 0.7517 0.0042 0.2532 1.0000\n Li Li6 1.0000 0.8773 0.6215 0.5030 1.0000\n Li Li7 1.0000 0.9958 0.2483 0.7468 1.0000\n Li Li8 1.0000 0.1211 0.8789 0.0000 1.0000\n Li Li9 1.0000 0.8724 0.1276 0.5000 1.0000\n Mn Mn1 1.0000 0.0038 0.7497 0.7520 1.0000\n Mn Mn2 1.0000 0.2503 0.9962 0.2480 1.0000\n Co Co1 1.0000 0.1268 0.3720 0.0031 1.0000\n Co Co2 1.0000 0.3731 0.6269 0.5000 1.0000\n Co Co3 1.0000 0.5078 0.2507 0.7418 1.0000\n Co Co4 1.0000 0.6280 0.8732 0.9969 1.0000\n Co Co5 1.0000 0.7493 0.4922 0.2582 1.0000\n O O1 1.0000 0.2937 0.5704 0.8791 1.0000\n O O2 1.0000 0.4339 0.1798 0.1108 1.0000\n O O3 1.0000 0.5580 0.8097 0.3514 1.0000\n O O4 1.0000 0.6657 0.4546 0.5987 1.0000\n O O5 1.0000 0.8088 0.0526 0.8711 1.0000\n O O6 1.0000 0.9408 0.6893 0.0965 1.0000\n O O7 1.0000 0.0712 0.2971 0.3629 1.0000\n O O8 1.0000 0.2016 0.9269 0.5808 1.0000\n O O9 1.0000 0.1903 0.4420 0.6486 1.0000\n O O10 1.0000 0.3107 0.0592 0.9035 1.0000\n O O11 1.0000 0.5454 0.3343 0.4013 1.0000\n O O12 1.0000 0.7029 0.9288 0.6371 1.0000\n O O13 1.0000 0.8202 0.5661 0.8892 1.0000\n O O14 1.0000 0.9474 0.1912 0.1289 1.0000\n O O15 1.0000 0.0731 0.7984 0.4192 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0119\n_cell_length_b 9.8989\n_cell_length_c 10.2418\n_cell_angle_alpha 73.2519\n_cell_angle_beta 82.8993\n_cell_angle_gamma 86.8726\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 290.1042\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9352 0.6824 0.1247 1\n Li Li1 1 0.4410 0.1910 0.1288 1\n Li Li2 1 0.3161 0.5595 0.3726 1\n Li Li3 1 0.8180 0.0621 0.3734 1\n Li Li4 1 0.6817 0.4384 0.6267 1\n Li Li5 1 0.1830 0.9385 0.6273 1\n Li Li6 1 0.0649 0.3175 0.8757 1\n Li Li7 1 0.5596 0.8090 0.8713 1\n Li Li8 1 0.4995 0.4992 0.0007 1\n Mn Mn9 1 0.0009 0.0001 0.9997 1\n Mn Mn10 1 0.7483 0.7499 0.5018 1\n Co Co11 1 0.3754 0.8735 0.2501 1\n Co Co12 1 0.8783 0.3815 0.2411 1\n Co Co13 1 0.2561 0.2487 0.4984 1\n Co Co14 1 0.1104 0.6185 0.7613 1\n Co Co15 1 0.6339 0.1273 0.7473 1\n O O16 1 0.4361 0.8485 0.0680 1\n O O17 1 0.9535 0.3425 0.0837 1\n O O18 1 0.8138 0.7277 0.3165 1\n O O19 1 0.3081 0.2275 0.3179 1\n O O20 1 0.1842 0.5996 0.5749 1\n O O21 1 0.7363 0.1027 0.5678 1\n O O22 1 0.5687 0.4806 0.8090 1\n O O23 1 0.0691 0.9810 0.8134 1\n O O24 1 0.4224 0.5187 0.1915 1\n O O25 1 0.9355 0.0201 0.1854 1\n O O26 1 0.7738 0.3977 0.4259 1\n O O27 1 0.3125 0.9014 0.4311 1\n O O28 1 0.1954 0.2736 0.6806 1\n O O29 1 0.6791 0.7717 0.6850 1\n O O30 1 0.5627 0.1529 0.9302 1\n O O31 1 0.0464 0.6564 0.9181 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O15\n_chemical_formula_sum \"Li9 Mn2 Co5 O15\"\n_cell_length_a 3.0119\n_cell_length_b 9.8989\n_cell_length_c 10.2418\n_cell_angle_alpha 73.2519\n_cell_angle_beta 82.8993\n_cell_angle_gamma 86.8726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9352 0.6824 0.1247 1.0000\n Li Li2 1.0000 0.4410 0.1910 0.1288 1.0000\n Li Li3 1.0000 0.3161 0.5595 0.3726 1.0000\n Li Li4 1.0000 0.8180 0.0621 0.3734 1.0000\n Li Li5 1.0000 0.6817 0.4384 0.6267 1.0000\n Li Li6 1.0000 0.1830 0.9385 0.6273 1.0000\n Li Li7 1.0000 0.0649 0.3175 0.8757 1.0000\n Li Li8 1.0000 0.5596 0.8090 0.8713 1.0000\n Li Li9 1.0000 0.4995 0.4992 0.0007 1.0000\n Mn Mn1 1.0000 0.0009 0.0001 0.9997 1.0000\n Mn Mn2 1.0000 0.7483 0.7499 0.5018 1.0000\n Co Co1 1.0000 0.3754 0.8735 0.2501 1.0000\n Co Co2 1.0000 0.8783 0.3815 0.2411 1.0000\n Co Co3 1.0000 0.2561 0.2487 0.4984 1.0000\n Co Co4 1.0000 0.1104 0.6185 0.7613 1.0000\n Co Co5 1.0000 0.6339 0.1273 0.7473 1.0000\n O O1 1.0000 0.4361 0.8485 0.0680 1.0000\n O O2 1.0000 0.9535 0.3425 0.0837 1.0000\n O O3 1.0000 0.8138 0.7277 0.3165 1.0000\n O O4 1.0000 0.3081 0.2275 0.3179 1.0000\n O O5 1.0000 0.1842 0.5996 0.5749 1.0000\n O O6 1.0000 0.7363 0.1027 0.5678 1.0000\n O O7 1.0000 0.5687 0.4806 0.8090 1.0000\n O O8 1.0000 0.0691 0.9810 0.8134 1.0000\n O O9 1.0000 0.4224 0.5187 0.1915 1.0000\n O O10 1.0000 0.9355 0.0201 0.1854 1.0000\n O O11 1.0000 0.7738 0.3977 0.4259 1.0000\n O O12 1.0000 0.3125 0.9014 0.4311 1.0000\n O O13 1.0000 0.1954 0.2736 0.6806 1.0000\n O O14 1.0000 0.5627 0.1529 0.9302 1.0000\n O O15 1.0000 0.0464 0.6564 0.9181 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0282\n_cell_length_b 5.9226\n_cell_length_c 10.1545\n_cell_angle_alpha 104.8818\n_cell_angle_beta 99.6506\n_cell_angle_gamma 92.2522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 287.0457\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2584 0.8659 0.7298 1\n Li Li1 1 0.2558 0.3938 0.2640 1\n Li Li2 1 0.7515 0.6191 0.7339 1\n Li Li3 1 0.7558 0.1376 0.2644 1\n Li Li4 1 0.2463 0.3556 0.7341 1\n Li Li5 1 0.2584 0.8767 0.2660 1\n Li Li6 1 0.7420 0.1146 0.7369 1\n Li Li7 1 0.7382 0.6380 0.2701 1\n Li Li8 1 0.5015 0.7483 0.5012 1\n Mn Mn9 1 0.0007 0.0024 0.9997 1\n Mn Mn10 1 0.5017 0.7492 0.0017 1\n Co Co11 1 0.0059 0.5051 0.5015 1\n Co Co12 1 0.4948 0.2521 0.5010 1\n Co Co13 1 0.0017 0.4980 0.0002 1\n Co Co14 1 0.9862 0.9911 0.4966 1\n Co Co15 1 0.4982 0.2464 0.9982 1\n O O16 1 0.1394 0.1817 0.8864 1\n O O17 1 0.1051 0.6803 0.3858 1\n O O18 1 0.6426 0.9243 0.8847 1\n O O19 1 0.6449 0.4318 0.3898 1\n O O20 1 0.1248 0.7086 0.8978 1\n O O21 1 0.1222 0.2157 0.3872 1\n O O22 1 0.6444 0.4218 0.8884 1\n O O23 1 0.6371 0.9471 0.3812 1\n O O24 1 0.3470 0.5492 0.6137 1\n O O25 1 0.3557 0.0821 0.1138 1\n O O26 1 0.8795 0.3173 0.6144 1\n O O27 1 0.8680 0.8241 0.1147 1\n O O28 1 0.3689 0.0708 0.6127 1\n O O29 1 0.3592 0.5686 0.1145 1\n O O30 1 0.8945 0.7909 0.6133 1\n O O31 1 0.8694 0.2917 0.1022 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co4O16\n_chemical_formula_sum \"Li9 Mn2 Co4 O16\"\n_cell_length_a 5.0282\n_cell_length_b 5.9226\n_cell_length_c 10.1545\n_cell_angle_alpha 104.8818\n_cell_angle_beta 99.6506\n_cell_angle_gamma 92.2522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2584 0.8659 0.7298 1.0000\n Li Li2 1.0000 0.2558 0.3938 0.2640 1.0000\n Li Li3 1.0000 0.7515 0.6191 0.7339 1.0000\n Li Li4 1.0000 0.7558 0.1376 0.2644 1.0000\n Li Li5 1.0000 0.2463 0.3556 0.7341 1.0000\n Li Li6 1.0000 0.2584 0.8767 0.2660 1.0000\n Li Li7 1.0000 0.7420 0.1146 0.7369 1.0000\n Li Li8 1.0000 0.7382 0.6380 0.2701 1.0000\n Li Li9 1.0000 0.5015 0.7483 0.5012 1.0000\n Mn Mn1 1.0000 0.0007 0.0024 0.9997 1.0000\n Mn Mn2 1.0000 0.5017 0.7492 0.0017 1.0000\n Co Co1 1.0000 0.0059 0.5051 0.5015 1.0000\n Co Co2 1.0000 0.4948 0.2521 0.5010 1.0000\n Co Co3 1.0000 0.0017 0.4980 0.0002 1.0000\n Co Co4 1.0000 0.9862 0.9911 0.4966 1.0000\n O O1 1.0000 0.1394 0.1817 0.8864 1.0000\n O O2 1.0000 0.1051 0.6803 0.3858 1.0000\n O O3 1.0000 0.6426 0.9243 0.8847 1.0000\n O O4 1.0000 0.6449 0.4318 0.3898 1.0000\n O O5 1.0000 0.1248 0.7086 0.8978 1.0000\n O O6 1.0000 0.1222 0.2157 0.3872 1.0000\n O O7 1.0000 0.6444 0.4218 0.8884 1.0000\n O O8 1.0000 0.6371 0.9471 0.3812 1.0000\n O O9 1.0000 0.3470 0.5492 0.6137 1.0000\n O O10 1.0000 0.3557 0.0821 0.1138 1.0000\n O O11 1.0000 0.8795 0.3173 0.6144 1.0000\n O O12 1.0000 0.8680 0.8241 0.1147 1.0000\n O O13 1.0000 0.3689 0.0708 0.6127 1.0000\n O O14 1.0000 0.3592 0.5686 0.1145 1.0000\n O O15 1.0000 0.8945 0.7909 0.6133 1.0000\n O O16 1.0000 0.8694 0.2917 0.1022 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MnCo9O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1084\n_cell_length_b 8.1084\n_cell_length_c 8.6391\n_cell_angle_alpha 74.5331\n_cell_angle_beta 74.5331\n_cell_angle_gamma 21.7030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCo9O10\n_chemical_formula_sum 'Mn1 Co9 O10'\n_cell_volume 202.1474\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0000 0.0000 0.0000 1\n Co Co1 1 0.2016 0.2016 0.8986 1\n Co Co2 1 0.3996 0.3996 0.7979 1\n Co Co3 1 0.2000 0.2000 0.4006 1\n Co Co4 1 0.3981 0.3981 0.3030 1\n Co Co5 1 0.6019 0.6019 0.6970 1\n Co Co6 1 0.8000 0.8000 0.5994 1\n Co Co7 1 0.6004 0.6004 0.2021 1\n Co Co8 1 0.7984 0.7984 0.1014 1\n Co Co9 1 0.0000 0.0000 0.5000 1\n O O10 1 0.2010 0.2010 0.6502 1\n O O11 1 0.3988 0.3988 0.5493 1\n O O12 1 0.1982 0.1982 0.1503 1\n O O13 1 0.3960 0.3960 0.0533 1\n O O14 1 0.6040 0.6040 0.9467 1\n O O15 1 0.8018 0.8018 0.8497 1\n O O16 1 0.6012 0.6012 0.4507 1\n O O17 1 0.7990 0.7990 0.3498 1\n O O18 1 0.9998 0.9998 0.7441 1\n O O19 1 0.0002 0.0002 0.2559 1\n", + "output": "data_image0\n_chemical_formula_structural MnCo8O10\n_chemical_formula_sum \"Mn1 Co8 O10\"\n_cell_length_a 8.1084\n_cell_length_b 8.1084\n_cell_length_c 8.6391\n_cell_angle_alpha 74.5331\n_cell_angle_beta 74.5331\n_cell_angle_gamma 21.7030\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.2016 0.2016 0.8986 1.0000\n Co Co2 1.0000 0.3996 0.3996 0.7979 1.0000\n Co Co3 1.0000 0.2000 0.2000 0.4006 1.0000\n Co Co4 1.0000 0.3981 0.3981 0.3030 1.0000\n Co Co5 1.0000 0.6019 0.6019 0.6970 1.0000\n Co Co6 1.0000 0.8000 0.8000 0.5994 1.0000\n Co Co7 1.0000 0.7984 0.7984 0.1014 1.0000\n Co Co8 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2010 0.2010 0.6502 1.0000\n O O2 1.0000 0.3988 0.3988 0.5493 1.0000\n O O3 1.0000 0.1982 0.1982 0.1503 1.0000\n O O4 1.0000 0.3960 0.3960 0.0533 1.0000\n O O5 1.0000 0.6040 0.6040 0.9467 1.0000\n O O6 1.0000 0.8018 0.8018 0.8497 1.0000\n O O7 1.0000 0.6012 0.6012 0.4507 1.0000\n O O8 1.0000 0.7990 0.7990 0.3498 1.0000\n O O9 1.0000 0.9998 0.9998 0.7441 1.0000\n O O10 1.0000 0.0002 0.0002 0.2559 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn2V3Sn(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7149\n_cell_length_b 8.7149\n_cell_length_c 8.7149\n_cell_angle_alpha 59.7404\n_cell_angle_beta 59.7404\n_cell_angle_gamma 59.7404\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2V3Sn(PO4)6\n_chemical_formula_sum 'Mn2 V3 Sn1 P6 O24'\n_cell_volume 465.2652\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0033 0.0033 0.0033 1\n Mn Mn1 1 0.4993 0.4993 0.4993 1\n V V2 1 0.3553 0.3553 0.3553 1\n V V3 1 0.1445 0.1445 0.1445 1\n V V4 1 0.6433 0.6433 0.6433 1\n Sn Sn5 1 0.8551 0.8551 0.8551 1\n P P6 1 0.4533 0.7480 0.0441 1\n P P7 1 0.7480 0.0441 0.4533 1\n P P8 1 0.0441 0.4533 0.7480 1\n P P9 1 0.9584 0.5395 0.2528 1\n P P10 1 0.2528 0.9584 0.5395 1\n P P11 1 0.5395 0.2528 0.9584 1\n O O12 1 0.6935 0.8825 0.4956 1\n O O13 1 0.8825 0.4956 0.6935 1\n O O14 1 0.4956 0.6935 0.8825 1\n O O15 1 0.2623 0.9135 0.0612 1\n O O16 1 0.6095 0.8050 0.0166 1\n O O17 1 0.4362 0.5841 0.2369 1\n O O18 1 0.9135 0.0612 0.2623 1\n O O19 1 0.5841 0.2369 0.4362 1\n O O20 1 0.9945 0.3844 0.1923 1\n O O21 1 0.2369 0.4362 0.5841 1\n O O22 1 0.9436 0.7359 0.0877 1\n O O23 1 0.1923 0.9945 0.3844 1\n O O24 1 0.8050 0.0166 0.6095 1\n O O25 1 0.0612 0.2623 0.9135 1\n O O26 1 0.7636 0.5604 0.4141 1\n O O27 1 0.0166 0.6095 0.8050 1\n O O28 1 0.4141 0.7636 0.5604 1\n O O29 1 0.0877 0.9436 0.7359 1\n O O30 1 0.5604 0.4141 0.7636 1\n O O31 1 0.3844 0.1923 0.9945 1\n O O32 1 0.7359 0.0877 0.9436 1\n O O33 1 0.5032 0.3099 0.1164 1\n O O34 1 0.1164 0.5032 0.3099 1\n O O35 1 0.3099 0.1164 0.5032 1\n", + "output": "data_image0\n_chemical_formula_structural Mn2V3SnP5O24\n_chemical_formula_sum \"Mn2 V3 Sn1 P5 O24\"\n_cell_length_a 8.7149\n_cell_length_b 8.7149\n_cell_length_c 8.7149\n_cell_angle_alpha 59.7404\n_cell_angle_beta 59.7404\n_cell_angle_gamma 59.7404\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0033 0.0033 0.0033 1.0000\n Mn Mn2 1.0000 0.4993 0.4993 0.4993 1.0000\n V V1 1.0000 0.3553 0.3553 0.3553 1.0000\n V V2 1.0000 0.1445 0.1445 0.1445 1.0000\n V V3 1.0000 0.6433 0.6433 0.6433 1.0000\n Sn Sn1 1.0000 0.8551 0.8551 0.8551 1.0000\n P P1 1.0000 0.7480 0.0441 0.4533 1.0000\n P P2 1.0000 0.0441 0.4533 0.7480 1.0000\n P P3 1.0000 0.9584 0.5395 0.2528 1.0000\n P P4 1.0000 0.2528 0.9584 0.5395 1.0000\n P P5 1.0000 0.5395 0.2528 0.9584 1.0000\n O O1 1.0000 0.6935 0.8825 0.4956 1.0000\n O O2 1.0000 0.8825 0.4956 0.6935 1.0000\n O O3 1.0000 0.4956 0.6935 0.8825 1.0000\n O O4 1.0000 0.2623 0.9135 0.0612 1.0000\n O O5 1.0000 0.6095 0.8050 0.0166 1.0000\n O O6 1.0000 0.4362 0.5841 0.2369 1.0000\n O O7 1.0000 0.9135 0.0612 0.2623 1.0000\n O O8 1.0000 0.5841 0.2369 0.4362 1.0000\n O O9 1.0000 0.9945 0.3844 0.1923 1.0000\n O O10 1.0000 0.2369 0.4362 0.5841 1.0000\n O O11 1.0000 0.9436 0.7359 0.0877 1.0000\n O O12 1.0000 0.1923 0.9945 0.3844 1.0000\n O O13 1.0000 0.8050 0.0166 0.6095 1.0000\n O O14 1.0000 0.0612 0.2623 0.9135 1.0000\n O O15 1.0000 0.7636 0.5604 0.4141 1.0000\n O O16 1.0000 0.0166 0.6095 0.8050 1.0000\n O O17 1.0000 0.4141 0.7636 0.5604 1.0000\n O O18 1.0000 0.0877 0.9436 0.7359 1.0000\n O O19 1.0000 0.5604 0.4141 0.7636 1.0000\n O O20 1.0000 0.3844 0.1923 0.9945 1.0000\n O O21 1.0000 0.7359 0.0877 0.9436 1.0000\n O O22 1.0000 0.5032 0.3099 0.1164 1.0000\n O O23 1.0000 0.1164 0.5032 0.3099 1.0000\n O O24 1.0000 0.3099 0.1164 0.5032 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiSn(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6306\n_cell_length_b 7.6306\n_cell_length_c 10.6699\n_cell_angle_alpha 65.6761\n_cell_angle_beta 65.6761\n_cell_angle_gamma 69.2558\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSn(PO3)4\n_chemical_formula_sum 'Li2 Sn2 P8 O24'\n_cell_volume 502.9657\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0016 0.9984 0.2500 1\n Li Li1 1 0.9984 0.0016 0.7500 1\n Sn Sn2 1 0.0000 0.5000 0.5000 1\n Sn Sn3 1 0.5000 0.0000 0.0000 1\n P P4 1 0.6937 0.6805 0.8108 1\n P P5 1 0.2577 0.7259 0.9767 1\n P P6 1 0.2741 0.7423 0.5233 1\n P P7 1 0.6805 0.6937 0.3108 1\n P P8 1 0.3195 0.3063 0.6892 1\n P P9 1 0.7259 0.2577 0.4767 1\n P P10 1 0.7423 0.2741 0.0233 1\n P P11 1 0.3063 0.3195 0.1892 1\n O O12 1 0.7974 0.6576 0.6632 1\n O O13 1 0.2930 0.8037 0.0736 1\n O O14 1 0.4670 0.6805 0.8525 1\n O O15 1 0.1020 0.8346 0.9078 1\n O O16 1 0.8627 0.7106 0.3276 1\n O O17 1 0.2254 0.5037 0.0683 1\n O O18 1 0.8037 0.2930 0.5736 1\n O O19 1 0.1654 0.8980 0.5922 1\n O O20 1 0.4963 0.7746 0.4317 1\n O O21 1 0.6576 0.7974 0.1632 1\n O O22 1 0.3195 0.5330 0.6475 1\n O O23 1 0.2894 0.1373 0.1724 1\n O O24 1 0.7106 0.8627 0.8276 1\n O O25 1 0.6805 0.4670 0.3525 1\n O O26 1 0.3424 0.2026 0.8368 1\n O O27 1 0.5037 0.2254 0.5683 1\n O O28 1 0.8346 0.1020 0.4078 1\n O O29 1 0.1963 0.7070 0.4264 1\n O O30 1 0.7746 0.4963 0.9317 1\n O O31 1 0.1373 0.2894 0.6724 1\n O O32 1 0.8980 0.1654 0.0922 1\n O O33 1 0.5330 0.3195 0.1475 1\n O O34 1 0.7070 0.1963 0.9264 1\n O O35 1 0.2026 0.3424 0.3368 1\n", + "output": "data_image0\n_chemical_formula_structural LiSn2P8O24\n_chemical_formula_sum \"Li1 Sn2 P8 O24\"\n_cell_length_a 7.6306\n_cell_length_b 7.6306\n_cell_length_c 10.6699\n_cell_angle_alpha 65.6761\n_cell_angle_beta 65.6761\n_cell_angle_gamma 69.2558\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9984 0.0016 0.7500 1.0000\n Sn Sn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.0000 1.0000\n P P1 1.0000 0.6937 0.6805 0.8108 1.0000\n P P2 1.0000 0.2577 0.7259 0.9767 1.0000\n P P3 1.0000 0.2741 0.7423 0.5233 1.0000\n P P4 1.0000 0.6805 0.6937 0.3108 1.0000\n P P5 1.0000 0.3195 0.3063 0.6892 1.0000\n P P6 1.0000 0.7259 0.2577 0.4767 1.0000\n P P7 1.0000 0.7423 0.2741 0.0233 1.0000\n P P8 1.0000 0.3063 0.3195 0.1892 1.0000\n O O1 1.0000 0.7974 0.6576 0.6632 1.0000\n O O2 1.0000 0.2930 0.8037 0.0736 1.0000\n O O3 1.0000 0.4670 0.6805 0.8525 1.0000\n O O4 1.0000 0.1020 0.8346 0.9078 1.0000\n O O5 1.0000 0.8627 0.7106 0.3276 1.0000\n O O6 1.0000 0.2254 0.5037 0.0683 1.0000\n O O7 1.0000 0.8037 0.2930 0.5736 1.0000\n O O8 1.0000 0.1654 0.8980 0.5922 1.0000\n O O9 1.0000 0.4963 0.7746 0.4317 1.0000\n O O10 1.0000 0.6576 0.7974 0.1632 1.0000\n O O11 1.0000 0.3195 0.5330 0.6475 1.0000\n O O12 1.0000 0.2894 0.1373 0.1724 1.0000\n O O13 1.0000 0.7106 0.8627 0.8276 1.0000\n O O14 1.0000 0.6805 0.4670 0.3525 1.0000\n O O15 1.0000 0.3424 0.2026 0.8368 1.0000\n O O16 1.0000 0.5037 0.2254 0.5683 1.0000\n O O17 1.0000 0.8346 0.1020 0.4078 1.0000\n O O18 1.0000 0.1963 0.7070 0.4264 1.0000\n O O19 1.0000 0.7746 0.4963 0.9317 1.0000\n O O20 1.0000 0.1373 0.2894 0.6724 1.0000\n O O21 1.0000 0.8980 0.1654 0.0922 1.0000\n O O22 1.0000 0.5330 0.3195 0.1475 1.0000\n O O23 1.0000 0.7070 0.1963 0.9264 1.0000\n O O24 1.0000 0.2026 0.3424 0.3368 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMn3(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6534\n_cell_length_b 9.0448\n_cell_length_c 12.5506\n_cell_angle_alpha 104.6775\n_cell_angle_beta 100.8458\n_cell_angle_gamma 103.5153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(PO4)3\n_chemical_formula_sum 'Li4 Mn12 P12 O48'\n_cell_volume 891.4163\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4985 0.5060 0.0126 1\n Li Li1 1 0.4996 0.2490 0.7492 1\n Li Li2 1 0.5009 0.9933 0.4883 1\n Li Li3 1 0.9916 0.1319 0.1208 1\n Mn Mn4 1 0.6114 0.8901 0.9582 1\n Mn Mn5 1 0.2610 0.4952 0.7559 1\n Mn Mn6 1 0.9329 0.4835 0.8668 1\n Mn Mn7 1 0.0664 0.0162 0.6318 1\n Mn Mn8 1 0.3857 0.6086 0.5398 1\n Mn Mn9 1 0.7379 0.0015 0.7411 1\n Mn Mn10 1 0.2740 0.9815 0.2577 1\n Mn Mn11 1 0.6134 0.3904 0.4563 1\n Mn Mn12 1 0.9346 0.9868 0.3714 1\n Mn Mn13 1 0.0664 0.5201 0.1309 1\n Mn Mn14 1 0.7339 0.5176 0.2473 1\n Mn Mn15 1 0.3840 0.1075 0.0424 1\n P P16 1 0.1321 0.2404 0.8921 1\n P P17 1 0.3495 0.8839 0.7487 1\n P P18 1 0.7119 0.2689 0.9804 1\n P P19 1 0.6498 0.6155 0.7507 1\n P P20 1 0.1334 0.7415 0.3937 1\n P P21 1 0.2877 0.2314 0.5200 1\n P P22 1 0.7119 0.7733 0.4805 1\n P P23 1 0.8649 0.2597 0.6083 1\n P P24 1 0.3433 0.3726 0.2434 1\n P P25 1 0.2884 0.7266 0.0188 1\n P P26 1 0.6544 0.1234 0.2539 1\n P P27 1 0.8705 0.7640 0.1083 1\n O O28 1 0.0423 0.3606 0.9500 1\n O O29 1 0.4089 0.9284 0.8841 1\n O O30 1 0.1664 0.6335 0.8990 1\n O O31 1 0.1818 0.1537 0.9796 1\n O O32 1 0.1783 0.9083 0.7193 1\n O O33 1 0.5366 0.2666 0.9947 1\n O O34 1 0.2807 0.3340 0.8623 1\n O O35 1 0.4775 0.9912 0.7096 1\n O O36 1 0.9971 0.3831 0.7146 1\n O O37 1 0.6683 0.7965 0.8016 1\n O O38 1 0.3335 0.7039 0.6997 1\n O O39 1 0.5231 0.5097 0.7917 1\n O O40 1 0.7267 0.3483 0.8847 1\n O O41 1 0.0434 0.8597 0.4541 1\n O O42 1 0.7374 0.1005 0.9381 1\n O O43 1 0.8216 0.5921 0.7810 1\n O O44 1 0.1873 0.6490 0.4743 1\n O O45 1 0.2682 0.4005 0.5659 1\n O O46 1 0.8344 0.8663 0.6006 1\n O O47 1 0.5906 0.5721 0.6159 1\n O O48 1 0.2729 0.1516 0.6162 1\n O O49 1 0.5379 0.7739 0.4982 1\n O O50 1 0.2810 0.8399 0.3662 1\n O O51 1 0.0039 0.8886 0.2135 1\n O O52 1 0.0018 0.1158 0.7860 1\n O O53 1 0.7189 0.1640 0.6398 1\n O O54 1 0.4628 0.2317 0.5047 1\n O O55 1 0.7329 0.8588 0.3889 1\n O O56 1 0.4066 0.4273 0.3783 1\n O O57 1 0.1644 0.1335 0.4020 1\n O O58 1 0.7287 0.6035 0.4321 1\n O O59 1 0.8099 0.3482 0.5249 1\n O O60 1 0.1662 0.3891 0.2082 1\n O O61 1 0.2700 0.8959 0.0668 1\n O O62 1 0.9556 0.1410 0.5495 1\n O O63 1 0.2689 0.6422 0.1111 1\n O O64 1 0.4662 0.4610 0.1921 1\n O O65 1 0.6752 0.3056 0.2983 1\n O O66 1 0.3148 0.1878 0.1998 1\n O O67 1 0.0030 0.6201 0.2853 1\n O O68 1 0.5347 0.0329 0.3062 1\n O O69 1 0.7237 0.6643 0.1355 1\n O O70 1 0.4630 0.7261 0.0019 1\n O O71 1 0.8262 0.0950 0.2758 1\n O O72 1 0.8190 0.8674 0.0332 1\n O O73 1 0.8374 0.3637 0.0987 1\n O O74 1 0.5875 0.0707 0.1183 1\n O O75 1 0.9573 0.6449 0.0455 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn12P11O48\n_chemical_formula_sum \"Li4 Mn12 P11 O48\"\n_cell_length_a 8.6534\n_cell_length_b 9.0448\n_cell_length_c 12.5506\n_cell_angle_alpha 104.6775\n_cell_angle_beta 100.8458\n_cell_angle_gamma 103.5153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4985 0.5060 0.0126 1.0000\n Li Li2 1.0000 0.4996 0.2490 0.7492 1.0000\n Li Li3 1.0000 0.5009 0.9933 0.4883 1.0000\n Li Li4 1.0000 0.9916 0.1319 0.1208 1.0000\n Mn Mn1 1.0000 0.6114 0.8901 0.9582 1.0000\n Mn Mn2 1.0000 0.2610 0.4952 0.7559 1.0000\n Mn Mn3 1.0000 0.9329 0.4835 0.8668 1.0000\n Mn Mn4 1.0000 0.0664 0.0162 0.6318 1.0000\n Mn Mn5 1.0000 0.3857 0.6086 0.5398 1.0000\n Mn Mn6 1.0000 0.7379 0.0015 0.7411 1.0000\n Mn Mn7 1.0000 0.2740 0.9815 0.2577 1.0000\n Mn Mn8 1.0000 0.6134 0.3904 0.4563 1.0000\n Mn Mn9 1.0000 0.9346 0.9868 0.3714 1.0000\n Mn Mn10 1.0000 0.0664 0.5201 0.1309 1.0000\n Mn Mn11 1.0000 0.7339 0.5176 0.2473 1.0000\n Mn Mn12 1.0000 0.3840 0.1075 0.0424 1.0000\n P P1 1.0000 0.1321 0.2404 0.8921 1.0000\n P P2 1.0000 0.7119 0.2689 0.9804 1.0000\n P P3 1.0000 0.6498 0.6155 0.7507 1.0000\n P P4 1.0000 0.1334 0.7415 0.3937 1.0000\n P P5 1.0000 0.2877 0.2314 0.5200 1.0000\n P P6 1.0000 0.7119 0.7733 0.4805 1.0000\n P P7 1.0000 0.8649 0.2597 0.6083 1.0000\n P P8 1.0000 0.3433 0.3726 0.2434 1.0000\n P P9 1.0000 0.2884 0.7266 0.0188 1.0000\n P P10 1.0000 0.6544 0.1234 0.2539 1.0000\n P P11 1.0000 0.8705 0.7640 0.1083 1.0000\n O O1 1.0000 0.0423 0.3606 0.9500 1.0000\n O O2 1.0000 0.4089 0.9284 0.8841 1.0000\n O O3 1.0000 0.1664 0.6335 0.8990 1.0000\n O O4 1.0000 0.1818 0.1537 0.9796 1.0000\n O O5 1.0000 0.1783 0.9083 0.7193 1.0000\n O O6 1.0000 0.5366 0.2666 0.9947 1.0000\n O O7 1.0000 0.2807 0.3340 0.8623 1.0000\n O O8 1.0000 0.4775 0.9912 0.7096 1.0000\n O O9 1.0000 0.9971 0.3831 0.7146 1.0000\n O O10 1.0000 0.6683 0.7965 0.8016 1.0000\n O O11 1.0000 0.3335 0.7039 0.6997 1.0000\n O O12 1.0000 0.5231 0.5097 0.7917 1.0000\n O O13 1.0000 0.7267 0.3483 0.8847 1.0000\n O O14 1.0000 0.0434 0.8597 0.4541 1.0000\n O O15 1.0000 0.7374 0.1005 0.9381 1.0000\n O O16 1.0000 0.8216 0.5921 0.7810 1.0000\n O O17 1.0000 0.1873 0.6490 0.4743 1.0000\n O O18 1.0000 0.2682 0.4005 0.5659 1.0000\n O O19 1.0000 0.8344 0.8663 0.6006 1.0000\n O O20 1.0000 0.5906 0.5721 0.6159 1.0000\n O O21 1.0000 0.2729 0.1516 0.6162 1.0000\n O O22 1.0000 0.5379 0.7739 0.4982 1.0000\n O O23 1.0000 0.2810 0.8399 0.3662 1.0000\n O O24 1.0000 0.0039 0.8886 0.2135 1.0000\n O O25 1.0000 0.0018 0.1158 0.7860 1.0000\n O O26 1.0000 0.7189 0.1640 0.6398 1.0000\n O O27 1.0000 0.4628 0.2317 0.5047 1.0000\n O O28 1.0000 0.7329 0.8588 0.3889 1.0000\n O O29 1.0000 0.4066 0.4273 0.3783 1.0000\n O O30 1.0000 0.1644 0.1335 0.4020 1.0000\n O O31 1.0000 0.7287 0.6035 0.4321 1.0000\n O O32 1.0000 0.8099 0.3482 0.5249 1.0000\n O O33 1.0000 0.1662 0.3891 0.2082 1.0000\n O O34 1.0000 0.2700 0.8959 0.0668 1.0000\n O O35 1.0000 0.9556 0.1410 0.5495 1.0000\n O O36 1.0000 0.2689 0.6422 0.1111 1.0000\n O O37 1.0000 0.4662 0.4610 0.1921 1.0000\n O O38 1.0000 0.6752 0.3056 0.2983 1.0000\n O O39 1.0000 0.3148 0.1878 0.1998 1.0000\n O O40 1.0000 0.0030 0.6201 0.2853 1.0000\n O O41 1.0000 0.5347 0.0329 0.3062 1.0000\n O O42 1.0000 0.7237 0.6643 0.1355 1.0000\n O O43 1.0000 0.4630 0.7261 0.0019 1.0000\n O O44 1.0000 0.8262 0.0950 0.2758 1.0000\n O O45 1.0000 0.8190 0.8674 0.0332 1.0000\n O O46 1.0000 0.8374 0.3637 0.0987 1.0000\n O O47 1.0000 0.5875 0.0707 0.1183 1.0000\n O O48 1.0000 0.9573 0.6449 0.0455 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFeSnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1334\n_cell_length_b 6.1334\n_cell_length_c 8.5795\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeSnO4\n_chemical_formula_sum 'Li4 Fe4 Sn4 O16'\n_cell_volume 322.7527\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.2272 0.0000 1\n Li Li1 1 0.0000 0.7728 0.5000 1\n Li Li2 1 0.2272 0.0000 0.2500 1\n Li Li3 1 0.7728 0.0000 0.7500 1\n Fe Fe4 1 0.2348 0.5000 0.2500 1\n Fe Fe5 1 0.5000 0.2348 0.0000 1\n Fe Fe6 1 0.5000 0.7652 0.5000 1\n Fe Fe7 1 0.7652 0.5000 0.7500 1\n Sn Sn8 1 0.2550 0.2550 0.6250 1\n Sn Sn9 1 0.2550 0.7450 0.8750 1\n Sn Sn10 1 0.7450 0.2550 0.3750 1\n Sn Sn11 1 0.7450 0.7450 0.1250 1\n O O12 1 0.0167 0.2611 0.2522 1\n O O13 1 0.0167 0.7389 0.2478 1\n O O14 1 0.2611 0.0167 0.9978 1\n O O15 1 0.2611 0.9833 0.5022 1\n O O16 1 0.2623 0.4804 0.0125 1\n O O17 1 0.2623 0.5196 0.4875 1\n O O18 1 0.4804 0.2623 0.2375 1\n O O19 1 0.4804 0.7377 0.2625 1\n O O20 1 0.5196 0.2623 0.7625 1\n O O21 1 0.5196 0.7377 0.7375 1\n O O22 1 0.7377 0.5196 0.5125 1\n O O23 1 0.7377 0.4804 0.9875 1\n O O24 1 0.7389 0.0167 0.0022 1\n O O25 1 0.7389 0.9833 0.4978 1\n O O26 1 0.9833 0.2611 0.7478 1\n O O27 1 0.9833 0.7389 0.7522 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe4Sn4O15\n_chemical_formula_sum \"Li4 Fe4 Sn4 O15\"\n_cell_length_a 6.1334\n_cell_length_b 6.1334\n_cell_length_c 8.5795\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.2272 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.7728 0.5000 1.0000\n Li Li3 1.0000 0.2272 0.0000 0.2500 1.0000\n Li Li4 1.0000 0.7728 0.0000 0.7500 1.0000\n Fe Fe1 1.0000 0.2348 0.5000 0.2500 1.0000\n Fe Fe2 1.0000 0.5000 0.2348 0.0000 1.0000\n Fe Fe3 1.0000 0.5000 0.7652 0.5000 1.0000\n Fe Fe4 1.0000 0.7652 0.5000 0.7500 1.0000\n Sn Sn1 1.0000 0.2550 0.2550 0.6250 1.0000\n Sn Sn2 1.0000 0.2550 0.7450 0.8750 1.0000\n Sn Sn3 1.0000 0.7450 0.2550 0.3750 1.0000\n Sn Sn4 1.0000 0.7450 0.7450 0.1250 1.0000\n O O1 1.0000 0.0167 0.2611 0.2522 1.0000\n O O2 1.0000 0.0167 0.7389 0.2478 1.0000\n O O3 1.0000 0.2611 0.0167 0.9978 1.0000\n O O4 1.0000 0.2611 0.9833 0.5022 1.0000\n O O5 1.0000 0.2623 0.4804 0.0125 1.0000\n O O6 1.0000 0.4804 0.2623 0.2375 1.0000\n O O7 1.0000 0.4804 0.7377 0.2625 1.0000\n O O8 1.0000 0.5196 0.2623 0.7625 1.0000\n O O9 1.0000 0.5196 0.7377 0.7375 1.0000\n O O10 1.0000 0.7377 0.5196 0.5125 1.0000\n O O11 1.0000 0.7377 0.4804 0.9875 1.0000\n O O12 1.0000 0.7389 0.0167 0.0022 1.0000\n O O13 1.0000 0.7389 0.9833 0.4978 1.0000\n O O14 1.0000 0.9833 0.2611 0.7478 1.0000\n O O15 1.0000 0.9833 0.7389 0.7522 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFePCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1228\n_cell_length_b 6.3147\n_cell_length_c 8.6927\n_cell_angle_alpha 85.3256\n_cell_angle_beta 88.4737\n_cell_angle_gamma 87.6642\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFePCO7\n_chemical_formula_sum 'Li2 Fe2 P2 C2 O14'\n_cell_volume 279.9528\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2960 0.1175 0.7287 1\n Li Li1 1 0.8169 0.6010 0.1822 1\n Fe Fe2 1 0.8916 0.8500 0.6169 1\n Fe Fe3 1 0.3055 0.3710 0.3239 1\n P P4 1 0.7990 0.3661 0.5447 1\n P P5 1 0.4141 0.8696 0.3894 1\n C C6 1 0.3803 0.3822 0.0168 1\n C C7 1 0.7917 0.8741 0.9025 1\n O O8 1 0.0232 0.8472 0.8392 1\n O O9 1 0.6028 0.8976 0.8057 1\n O O10 1 0.3708 0.3275 0.8810 1\n O O11 1 0.9363 0.1690 0.6282 1\n O O12 1 0.8154 0.5514 0.6471 1\n O O13 1 0.5084 0.3193 0.5144 1\n O O14 1 0.2531 0.8374 0.5422 1\n O O15 1 0.9403 0.4225 0.3846 1\n O O16 1 0.7057 0.8950 0.4295 1\n O O17 1 0.3176 0.0698 0.2906 1\n O O18 1 0.4053 0.6728 0.2943 1\n O O19 1 0.7656 0.8713 0.0466 1\n O O20 1 0.5970 0.3918 0.0868 1\n O O21 1 0.1694 0.4244 0.0962 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P2C2O13\n_chemical_formula_sum \"Li2 Fe2 P2 C2 O13\"\n_cell_length_a 5.1228\n_cell_length_b 6.3147\n_cell_length_c 8.6927\n_cell_angle_alpha 85.3256\n_cell_angle_beta 88.4737\n_cell_angle_gamma 87.6642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2960 0.1175 0.7287 1.0000\n Li Li2 1.0000 0.8169 0.6010 0.1822 1.0000\n Fe Fe1 1.0000 0.8916 0.8500 0.6169 1.0000\n Fe Fe2 1.0000 0.3055 0.3710 0.3239 1.0000\n P P1 1.0000 0.7990 0.3661 0.5447 1.0000\n P P2 1.0000 0.4141 0.8696 0.3894 1.0000\n C C1 1.0000 0.3803 0.3822 0.0168 1.0000\n C C2 1.0000 0.7917 0.8741 0.9025 1.0000\n O O1 1.0000 0.0232 0.8472 0.8392 1.0000\n O O2 1.0000 0.6028 0.8976 0.8057 1.0000\n O O3 1.0000 0.9363 0.1690 0.6282 1.0000\n O O4 1.0000 0.8154 0.5514 0.6471 1.0000\n O O5 1.0000 0.5084 0.3193 0.5144 1.0000\n O O6 1.0000 0.2531 0.8374 0.5422 1.0000\n O O7 1.0000 0.9403 0.4225 0.3846 1.0000\n O O8 1.0000 0.7057 0.8950 0.4295 1.0000\n O O9 1.0000 0.3176 0.0698 0.2906 1.0000\n O O10 1.0000 0.4053 0.6728 0.2943 1.0000\n O O11 1.0000 0.7656 0.8713 0.0466 1.0000\n O O12 1.0000 0.5970 0.3918 0.0868 1.0000\n O O13 1.0000 0.1694 0.4244 0.0962 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 50 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li6MnV3(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5741\n_cell_length_b 8.8660\n_cell_length_c 12.3447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.5949\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MnV3(PO4)6\n_chemical_formula_sum 'Li12 Mn2 V6 P12 O48'\n_cell_volume 937.5819\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9998 0.0005 0.0010 1\n Li Li1 1 0.9996 0.1023 0.2487 1\n Li Li2 1 0.9998 0.9995 0.5010 1\n Li Li3 1 0.9996 0.8977 0.7487 1\n Li Li4 1 0.2921 0.8043 0.0494 1\n Li Li5 1 0.2921 0.1957 0.5494 1\n Li Li6 1 0.5070 0.5046 0.9983 1\n Li Li7 1 0.5047 0.4032 0.2535 1\n Li Li8 1 0.5070 0.4954 0.4983 1\n Li Li9 1 0.5047 0.5968 0.7535 1\n Li Li10 1 0.7135 0.8016 0.4462 1\n Li Li11 1 0.7135 0.1984 0.9462 1\n Mn Mn12 1 0.7910 0.4999 0.3535 1\n Mn Mn13 1 0.7910 0.5001 0.8535 1\n V V14 1 0.2127 0.5004 0.1441 1\n V V15 1 0.2127 0.4996 0.6441 1\n V V16 1 0.2859 0.9956 0.3580 1\n V V17 1 0.2859 0.0044 0.8580 1\n V V18 1 0.7168 0.9984 0.1419 1\n V V19 1 0.7168 0.0016 0.6419 1\n P P20 1 0.0005 0.8020 0.2494 1\n P P21 1 0.0005 0.1980 0.7494 1\n P P22 1 0.1558 0.3546 0.3955 1\n P P23 1 0.1558 0.6454 0.8955 1\n P P24 1 0.3518 0.1484 0.1033 1\n P P25 1 0.3518 0.8516 0.6033 1\n P P26 1 0.5000 0.7078 0.2494 1\n P P27 1 0.5000 0.2922 0.7494 1\n P P28 1 0.6455 0.1450 0.3976 1\n P P29 1 0.6455 0.8550 0.8976 1\n P P30 1 0.8429 0.3555 0.1047 1\n P P31 1 0.8429 0.6445 0.6047 1\n O O32 1 0.0101 0.4135 0.1075 1\n O O33 1 0.0101 0.5865 0.6075 1\n O O34 1 0.0739 0.9126 0.3336 1\n O O35 1 0.0739 0.0874 0.8336 1\n O O36 1 0.1251 0.7037 0.1896 1\n O O37 1 0.1251 0.2963 0.6896 1\n O O38 1 0.1505 0.1771 0.4095 1\n O O39 1 0.1505 0.8229 0.9095 1\n O O40 1 0.2488 0.4043 0.2918 1\n O O41 1 0.2533 0.0644 0.0180 1\n O O42 1 0.2525 0.4084 0.4926 1\n O O43 1 0.2488 0.5957 0.7918 1\n O O44 1 0.2533 0.9356 0.5180 1\n O O45 1 0.2769 0.0960 0.2135 1\n O O46 1 0.2525 0.5916 0.9926 1\n O O47 1 0.2769 0.9040 0.7135 1\n O O48 1 0.3450 0.3225 0.0899 1\n O O49 1 0.3450 0.6775 0.5899 1\n O O50 1 0.3777 0.8066 0.3109 1\n O O51 1 0.3777 0.1934 0.8109 1\n O O52 1 0.4282 0.6010 0.1641 1\n O O53 1 0.4282 0.3990 0.6641 1\n O O54 1 0.4718 0.0937 0.4089 1\n O O55 1 0.4718 0.9063 0.9089 1\n O O56 1 0.5265 0.1085 0.0920 1\n O O57 1 0.5265 0.8915 0.5920 1\n O O58 1 0.5702 0.6054 0.3377 1\n O O59 1 0.5702 0.3946 0.8377 1\n O O60 1 0.6171 0.8072 0.1865 1\n O O61 1 0.6171 0.1928 0.6865 1\n O O62 1 0.6381 0.3168 0.4118 1\n O O63 1 0.6381 0.6832 0.9118 1\n O O64 1 0.7233 0.0955 0.2875 1\n O O65 1 0.7466 0.4093 0.0079 1\n O O66 1 0.7233 0.9045 0.7875 1\n O O67 1 0.7447 0.0600 0.4820 1\n O O68 1 0.7464 0.4017 0.2078 1\n O O69 1 0.7466 0.5907 0.5079 1\n O O70 1 0.7447 0.9400 0.9820 1\n O O71 1 0.7464 0.5983 0.7078 1\n O O72 1 0.8565 0.1791 0.0906 1\n O O73 1 0.8565 0.8209 0.5906 1\n O O74 1 0.8727 0.7175 0.3129 1\n O O75 1 0.8727 0.2825 0.8129 1\n O O76 1 0.9367 0.9123 0.1618 1\n O O77 1 0.9367 0.0877 0.6618 1\n O O78 1 0.9876 0.4067 0.3969 1\n O O79 1 0.9876 0.5933 0.8969 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn2V6P12O47\n_chemical_formula_sum \"Li12 Mn2 V6 P12 O47\"\n_cell_length_a 8.5741\n_cell_length_b 8.8660\n_cell_length_c 12.3447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.5949\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9998 0.0005 0.0010 1.0000\n Li Li2 1.0000 0.9996 0.1023 0.2487 1.0000\n Li Li3 1.0000 0.9998 0.9995 0.5010 1.0000\n Li Li4 1.0000 0.9996 0.8977 0.7487 1.0000\n Li Li5 1.0000 0.2921 0.8043 0.0494 1.0000\n Li Li6 1.0000 0.2921 0.1957 0.5494 1.0000\n Li Li7 1.0000 0.5070 0.5046 0.9983 1.0000\n Li Li8 1.0000 0.5047 0.4032 0.2535 1.0000\n Li Li9 1.0000 0.5070 0.4954 0.4983 1.0000\n Li Li10 1.0000 0.5047 0.5968 0.7535 1.0000\n Li Li11 1.0000 0.7135 0.8016 0.4462 1.0000\n Li Li12 1.0000 0.7135 0.1984 0.9462 1.0000\n Mn Mn1 1.0000 0.7910 0.4999 0.3535 1.0000\n Mn Mn2 1.0000 0.7910 0.5001 0.8535 1.0000\n V V1 1.0000 0.2127 0.5004 0.1441 1.0000\n V V2 1.0000 0.2127 0.4996 0.6441 1.0000\n V V3 1.0000 0.2859 0.9956 0.3580 1.0000\n V V4 1.0000 0.2859 0.0044 0.8580 1.0000\n V V5 1.0000 0.7168 0.9984 0.1419 1.0000\n V V6 1.0000 0.7168 0.0016 0.6419 1.0000\n P P1 1.0000 0.0005 0.8020 0.2494 1.0000\n P P2 1.0000 0.0005 0.1980 0.7494 1.0000\n P P3 1.0000 0.1558 0.3546 0.3955 1.0000\n P P4 1.0000 0.1558 0.6454 0.8955 1.0000\n P P5 1.0000 0.3518 0.1484 0.1033 1.0000\n P P6 1.0000 0.3518 0.8516 0.6033 1.0000\n P P7 1.0000 0.5000 0.7078 0.2494 1.0000\n P P8 1.0000 0.5000 0.2922 0.7494 1.0000\n P P9 1.0000 0.6455 0.1450 0.3976 1.0000\n P P10 1.0000 0.6455 0.8550 0.8976 1.0000\n P P11 1.0000 0.8429 0.3555 0.1047 1.0000\n P P12 1.0000 0.8429 0.6445 0.6047 1.0000\n O O1 1.0000 0.0101 0.4135 0.1075 1.0000\n O O2 1.0000 0.0101 0.5865 0.6075 1.0000\n O O3 1.0000 0.0739 0.9126 0.3336 1.0000\n O O4 1.0000 0.0739 0.0874 0.8336 1.0000\n O O5 1.0000 0.1251 0.7037 0.1896 1.0000\n O O6 1.0000 0.1251 0.2963 0.6896 1.0000\n O O7 1.0000 0.1505 0.1771 0.4095 1.0000\n O O8 1.0000 0.1505 0.8229 0.9095 1.0000\n O O9 1.0000 0.2488 0.4043 0.2918 1.0000\n O O10 1.0000 0.2533 0.0644 0.0180 1.0000\n O O11 1.0000 0.2525 0.4084 0.4926 1.0000\n O O12 1.0000 0.2488 0.5957 0.7918 1.0000\n O O13 1.0000 0.2533 0.9356 0.5180 1.0000\n O O14 1.0000 0.2769 0.0960 0.2135 1.0000\n O O15 1.0000 0.2525 0.5916 0.9926 1.0000\n O O16 1.0000 0.2769 0.9040 0.7135 1.0000\n O O17 1.0000 0.3450 0.3225 0.0899 1.0000\n O O18 1.0000 0.3450 0.6775 0.5899 1.0000\n O O19 1.0000 0.3777 0.1934 0.8109 1.0000\n O O20 1.0000 0.4282 0.6010 0.1641 1.0000\n O O21 1.0000 0.4282 0.3990 0.6641 1.0000\n O O22 1.0000 0.4718 0.0937 0.4089 1.0000\n O O23 1.0000 0.4718 0.9063 0.9089 1.0000\n O O24 1.0000 0.5265 0.1085 0.0920 1.0000\n O O25 1.0000 0.5265 0.8915 0.5920 1.0000\n O O26 1.0000 0.5702 0.6054 0.3377 1.0000\n O O27 1.0000 0.5702 0.3946 0.8377 1.0000\n O O28 1.0000 0.6171 0.8072 0.1865 1.0000\n O O29 1.0000 0.6171 0.1928 0.6865 1.0000\n O O30 1.0000 0.6381 0.3168 0.4118 1.0000\n O O31 1.0000 0.6381 0.6832 0.9118 1.0000\n O O32 1.0000 0.7233 0.0955 0.2875 1.0000\n O O33 1.0000 0.7466 0.4093 0.0079 1.0000\n O O34 1.0000 0.7233 0.9045 0.7875 1.0000\n O O35 1.0000 0.7447 0.0600 0.4820 1.0000\n O O36 1.0000 0.7464 0.4017 0.2078 1.0000\n O O37 1.0000 0.7466 0.5907 0.5079 1.0000\n O O38 1.0000 0.7447 0.9400 0.9820 1.0000\n O O39 1.0000 0.7464 0.5983 0.7078 1.0000\n O O40 1.0000 0.8565 0.1791 0.0906 1.0000\n O O41 1.0000 0.8565 0.8209 0.5906 1.0000\n O O42 1.0000 0.8727 0.7175 0.3129 1.0000\n O O43 1.0000 0.8727 0.2825 0.8129 1.0000\n O O44 1.0000 0.9367 0.9123 0.1618 1.0000\n O O45 1.0000 0.9367 0.0877 0.6618 1.0000\n O O46 1.0000 0.9876 0.4067 0.3969 1.0000\n O O47 1.0000 0.9876 0.5933 0.8969 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4TiCu3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0591\n_cell_length_b 4.8157\n_cell_length_c 10.3631\n_cell_angle_alpha 89.3812\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCu3(PO4)4\n_chemical_formula_sum 'Li4 Ti1 Cu3 P4 O16'\n_cell_volume 302.3642\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2643 0.9903 0.0127 1\n Li Li1 1 0.7357 0.9903 0.0127 1\n Li Li2 1 0.7394 0.4987 0.4876 1\n Li Li3 1 0.2606 0.4987 0.4876 1\n Ti Ti4 1 0.0000 0.0104 0.7177 1\n Cu Cu5 1 0.5000 0.9934 0.2795 1\n Cu Cu6 1 0.5000 0.5403 0.7882 1\n Cu Cu7 1 0.0000 0.4641 0.2160 1\n P P8 1 0.0000 0.9246 0.4079 1\n P P9 1 0.0000 0.5931 0.8980 1\n P P10 1 0.5000 0.4145 0.0920 1\n P P11 1 0.5000 0.0687 0.5989 1\n O O12 1 0.0000 0.8096 0.5565 1\n O O13 1 0.2080 0.7904 0.3468 1\n O O14 1 0.7920 0.7904 0.3468 1\n O O15 1 0.5000 0.7502 0.5985 1\n O O16 1 0.5000 0.7329 0.0881 1\n O O17 1 0.1958 0.7433 0.8230 1\n O O18 1 0.8042 0.7433 0.8230 1\n O O19 1 0.0000 0.6977 0.0370 1\n O O20 1 0.5000 0.2910 0.9521 1\n O O21 1 0.7039 0.2798 0.1639 1\n O O22 1 0.2961 0.2798 0.1639 1\n O O23 1 0.0000 0.2765 0.8808 1\n O O24 1 0.0000 0.2438 0.4110 1\n O O25 1 0.7134 0.1833 0.6716 1\n O O26 1 0.2866 0.1833 0.6716 1\n O O27 1 0.5000 0.2176 0.4670 1\n", + "output": "data_image0\n_chemical_formula_structural Li3TiCu3P4O16\n_chemical_formula_sum \"Li3 Ti1 Cu3 P4 O16\"\n_cell_length_a 6.0591\n_cell_length_b 4.8157\n_cell_length_c 10.3631\n_cell_angle_alpha 89.3812\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2643 0.9903 0.0127 1.0000\n Li Li2 1.0000 0.7357 0.9903 0.0127 1.0000\n Li Li3 1.0000 0.7394 0.4987 0.4876 1.0000\n Ti Ti1 1.0000 0.0000 0.0104 0.7177 1.0000\n Cu Cu1 1.0000 0.5000 0.9934 0.2795 1.0000\n Cu Cu2 1.0000 0.5000 0.5403 0.7882 1.0000\n Cu Cu3 1.0000 0.0000 0.4641 0.2160 1.0000\n P P1 1.0000 0.0000 0.9246 0.4079 1.0000\n P P2 1.0000 0.0000 0.5931 0.8980 1.0000\n P P3 1.0000 0.5000 0.4145 0.0920 1.0000\n P P4 1.0000 0.5000 0.0687 0.5989 1.0000\n O O1 1.0000 0.0000 0.8096 0.5565 1.0000\n O O2 1.0000 0.2080 0.7904 0.3468 1.0000\n O O3 1.0000 0.7920 0.7904 0.3468 1.0000\n O O4 1.0000 0.5000 0.7502 0.5985 1.0000\n O O5 1.0000 0.5000 0.7329 0.0881 1.0000\n O O6 1.0000 0.1958 0.7433 0.8230 1.0000\n O O7 1.0000 0.8042 0.7433 0.8230 1.0000\n O O8 1.0000 0.0000 0.6977 0.0370 1.0000\n O O9 1.0000 0.5000 0.2910 0.9521 1.0000\n O O10 1.0000 0.7039 0.2798 0.1639 1.0000\n O O11 1.0000 0.2961 0.2798 0.1639 1.0000\n O O12 1.0000 0.0000 0.2765 0.8808 1.0000\n O O13 1.0000 0.0000 0.2438 0.4110 1.0000\n O O14 1.0000 0.7134 0.1833 0.6716 1.0000\n O O15 1.0000 0.2866 0.1833 0.6716 1.0000\n O O16 1.0000 0.5000 0.2176 0.4670 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Fe5NiO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1179\n_cell_length_b 5.1179\n_cell_length_c 10.3272\n_cell_angle_alpha 89.9925\n_cell_angle_beta 89.9925\n_cell_angle_gamma 118.7290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe5NiO12\n_chemical_formula_sum 'Li4 Fe5 Ni1 O12'\n_cell_volume 237.2020\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3479 0.8518 0.7512 1\n Li Li1 1 0.1482 0.6521 0.2488 1\n Li Li2 1 0.8518 0.3479 0.7512 1\n Li Li3 1 0.6521 0.1482 0.2488 1\n Fe Fe4 1 0.1659 0.8341 0.5000 1\n Fe Fe5 1 0.6662 0.3338 0.0000 1\n Fe Fe6 1 0.3338 0.6662 0.0000 1\n Fe Fe7 1 0.8341 0.1659 0.5000 1\n Fe Fe8 1 0.5000 0.5000 0.5000 1\n Ni Ni9 1 0.0000 0.0000 0.0000 1\n O O10 1 0.3359 0.9692 0.1082 1\n O O11 1 0.0308 0.6641 0.8918 1\n O O12 1 0.4787 0.8305 0.3915 1\n O O13 1 0.8305 0.4787 0.3915 1\n O O14 1 0.1695 0.5213 0.6085 1\n O O15 1 0.8395 0.8395 0.5963 1\n O O16 1 0.5213 0.1695 0.6085 1\n O O17 1 0.9692 0.3359 0.1082 1\n O O18 1 0.6481 0.6481 0.0945 1\n O O19 1 0.6641 0.0308 0.8918 1\n O O20 1 0.3519 0.3519 0.9055 1\n O O21 1 0.1605 0.1605 0.4037 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe5NiO11\n_chemical_formula_sum \"Li4 Fe5 Ni1 O11\"\n_cell_length_a 5.1179\n_cell_length_b 5.1179\n_cell_length_c 10.3272\n_cell_angle_alpha 89.9925\n_cell_angle_beta 89.9925\n_cell_angle_gamma 118.7290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3479 0.8518 0.7512 1.0000\n Li Li2 1.0000 0.1482 0.6521 0.2488 1.0000\n Li Li3 1.0000 0.8518 0.3479 0.7512 1.0000\n Li Li4 1.0000 0.6521 0.1482 0.2488 1.0000\n Fe Fe1 1.0000 0.1659 0.8341 0.5000 1.0000\n Fe Fe2 1.0000 0.6662 0.3338 0.0000 1.0000\n Fe Fe3 1.0000 0.3338 0.6662 0.0000 1.0000\n Fe Fe4 1.0000 0.8341 0.1659 0.5000 1.0000\n Fe Fe5 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3359 0.9692 0.1082 1.0000\n O O2 1.0000 0.0308 0.6641 0.8918 1.0000\n O O3 1.0000 0.4787 0.8305 0.3915 1.0000\n O O4 1.0000 0.8305 0.4787 0.3915 1.0000\n O O5 1.0000 0.1695 0.5213 0.6085 1.0000\n O O6 1.0000 0.8395 0.8395 0.5963 1.0000\n O O7 1.0000 0.5213 0.1695 0.6085 1.0000\n O O8 1.0000 0.9692 0.3359 0.1082 1.0000\n O O9 1.0000 0.6481 0.6481 0.0945 1.0000\n O O10 1.0000 0.6641 0.0308 0.8918 1.0000\n O O11 1.0000 0.1605 0.1605 0.4037 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3MnV(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6177\n_cell_length_b 8.8499\n_cell_length_c 12.2866\n_cell_angle_alpha 90.0000\n_cell_angle_beta 86.8944\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnV(PO4)3\n_chemical_formula_sum 'Li12 Mn4 V4 P12 O48'\n_cell_volume 935.6687\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0031 0.0082 0.0065 1\n Li Li1 1 0.9799 0.1077 0.2438 1\n Li Li2 1 0.0031 0.9918 0.5065 1\n Li Li3 1 0.9799 0.8923 0.7438 1\n Li Li4 1 0.2756 0.8046 0.0613 1\n Li Li5 1 0.2756 0.1954 0.5613 1\n Li Li6 1 0.5093 0.5061 0.9988 1\n Li Li7 1 0.5075 0.4066 0.2628 1\n Li Li8 1 0.5093 0.4939 0.4988 1\n Li Li9 1 0.5075 0.5934 0.7628 1\n Li Li10 1 0.7180 0.8005 0.4426 1\n Li Li11 1 0.7180 0.1995 0.9426 1\n Mn Mn12 1 0.7122 0.0023 0.1423 1\n Mn Mn13 1 0.7122 0.9977 0.6423 1\n Mn Mn14 1 0.7951 0.4989 0.3545 1\n Mn Mn15 1 0.7951 0.5011 0.8545 1\n V V16 1 0.2115 0.5003 0.1449 1\n V V17 1 0.2115 0.4997 0.6449 1\n V V18 1 0.2864 0.9971 0.3543 1\n V V19 1 0.2864 0.0029 0.8543 1\n P P20 1 0.0042 0.8051 0.2491 1\n P P21 1 0.0042 0.1949 0.7491 1\n P P22 1 0.1633 0.3525 0.3947 1\n P P23 1 0.1633 0.6475 0.8947 1\n P P24 1 0.3508 0.1513 0.0983 1\n P P25 1 0.3508 0.8487 0.5983 1\n P P26 1 0.4969 0.7096 0.2501 1\n P P27 1 0.4969 0.2904 0.7501 1\n P P28 1 0.6479 0.1425 0.3967 1\n P P29 1 0.6479 0.8575 0.8967 1\n P P30 1 0.8394 0.3591 0.1067 1\n P P31 1 0.8394 0.6409 0.6067 1\n O O32 1 0.0029 0.4242 0.1119 1\n O O33 1 0.0029 0.5758 0.6119 1\n O O34 1 0.0767 0.9150 0.3356 1\n O O35 1 0.0767 0.0850 0.8356 1\n O O36 1 0.1306 0.7039 0.1928 1\n O O37 1 0.1306 0.2961 0.6928 1\n O O38 1 0.1664 0.1738 0.4102 1\n O O39 1 0.1664 0.8262 0.9102 1\n O O40 1 0.2583 0.4017 0.2909 1\n O O41 1 0.2532 0.0608 0.0153 1\n O O42 1 0.2540 0.4070 0.4932 1\n O O43 1 0.2583 0.5983 0.7909 1\n O O44 1 0.2532 0.9392 0.5153 1\n O O45 1 0.2792 0.0950 0.2111 1\n O O46 1 0.2540 0.5930 0.9932 1\n O O47 1 0.2792 0.9050 0.7111 1\n O O48 1 0.3293 0.3232 0.0832 1\n O O49 1 0.3293 0.6768 0.5832 1\n O O50 1 0.3675 0.8127 0.3071 1\n O O51 1 0.3675 0.1873 0.8071 1\n O O52 1 0.4272 0.6039 0.1638 1\n O O53 1 0.4272 0.3961 0.6638 1\n O O54 1 0.4776 0.0823 0.3983 1\n O O55 1 0.4776 0.9177 0.8983 1\n O O56 1 0.5243 0.1205 0.0840 1\n O O57 1 0.5243 0.8795 0.5840 1\n O O58 1 0.5594 0.6117 0.3418 1\n O O59 1 0.5594 0.3883 0.8418 1\n O O60 1 0.6153 0.8108 0.1904 1\n O O61 1 0.6153 0.1892 0.6904 1\n O O62 1 0.6316 0.3140 0.4117 1\n O O63 1 0.6316 0.6860 0.9117 1\n O O64 1 0.7379 0.0938 0.2894 1\n O O65 1 0.7457 0.4104 0.0091 1\n O O66 1 0.7379 0.9062 0.7894 1\n O O67 1 0.7427 0.0597 0.4836 1\n O O68 1 0.7384 0.4005 0.2094 1\n O O69 1 0.7457 0.5896 0.5091 1\n O O70 1 0.7427 0.9403 0.9836 1\n O O71 1 0.7384 0.5995 0.7094 1\n O O72 1 0.8619 0.1824 0.0927 1\n O O73 1 0.8619 0.8176 0.5927 1\n O O74 1 0.8755 0.7209 0.3135 1\n O O75 1 0.8755 0.2791 0.8135 1\n O O76 1 0.9493 0.9135 0.1598 1\n O O77 1 0.9493 0.0865 0.6598 1\n O O78 1 0.9942 0.3949 0.3933 1\n O O79 1 0.9942 0.6051 0.8933 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn4V4P11O48\n_chemical_formula_sum \"Li12 Mn4 V4 P11 O48\"\n_cell_length_a 8.6177\n_cell_length_b 8.8499\n_cell_length_c 12.2866\n_cell_angle_alpha 90.0000\n_cell_angle_beta 86.8944\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0031 0.0082 0.0065 1.0000\n Li Li2 1.0000 0.9799 0.1077 0.2438 1.0000\n Li Li3 1.0000 0.0031 0.9918 0.5065 1.0000\n Li Li4 1.0000 0.9799 0.8923 0.7438 1.0000\n Li Li5 1.0000 0.2756 0.8046 0.0613 1.0000\n Li Li6 1.0000 0.2756 0.1954 0.5613 1.0000\n Li Li7 1.0000 0.5093 0.5061 0.9988 1.0000\n Li Li8 1.0000 0.5075 0.4066 0.2628 1.0000\n Li Li9 1.0000 0.5093 0.4939 0.4988 1.0000\n Li Li10 1.0000 0.5075 0.5934 0.7628 1.0000\n Li Li11 1.0000 0.7180 0.8005 0.4426 1.0000\n Li Li12 1.0000 0.7180 0.1995 0.9426 1.0000\n Mn Mn1 1.0000 0.7122 0.0023 0.1423 1.0000\n Mn Mn2 1.0000 0.7122 0.9977 0.6423 1.0000\n Mn Mn3 1.0000 0.7951 0.4989 0.3545 1.0000\n Mn Mn4 1.0000 0.7951 0.5011 0.8545 1.0000\n V V1 1.0000 0.2115 0.5003 0.1449 1.0000\n V V2 1.0000 0.2115 0.4997 0.6449 1.0000\n V V3 1.0000 0.2864 0.9971 0.3543 1.0000\n V V4 1.0000 0.2864 0.0029 0.8543 1.0000\n P P1 1.0000 0.0042 0.8051 0.2491 1.0000\n P P2 1.0000 0.0042 0.1949 0.7491 1.0000\n P P3 1.0000 0.1633 0.3525 0.3947 1.0000\n P P4 1.0000 0.1633 0.6475 0.8947 1.0000\n P P5 1.0000 0.3508 0.8487 0.5983 1.0000\n P P6 1.0000 0.4969 0.7096 0.2501 1.0000\n P P7 1.0000 0.4969 0.2904 0.7501 1.0000\n P P8 1.0000 0.6479 0.1425 0.3967 1.0000\n P P9 1.0000 0.6479 0.8575 0.8967 1.0000\n P P10 1.0000 0.8394 0.3591 0.1067 1.0000\n P P11 1.0000 0.8394 0.6409 0.6067 1.0000\n O O1 1.0000 0.0029 0.4242 0.1119 1.0000\n O O2 1.0000 0.0029 0.5758 0.6119 1.0000\n O O3 1.0000 0.0767 0.9150 0.3356 1.0000\n O O4 1.0000 0.0767 0.0850 0.8356 1.0000\n O O5 1.0000 0.1306 0.7039 0.1928 1.0000\n O O6 1.0000 0.1306 0.2961 0.6928 1.0000\n O O7 1.0000 0.1664 0.1738 0.4102 1.0000\n O O8 1.0000 0.1664 0.8262 0.9102 1.0000\n O O9 1.0000 0.2583 0.4017 0.2909 1.0000\n O O10 1.0000 0.2532 0.0608 0.0153 1.0000\n O O11 1.0000 0.2540 0.4070 0.4932 1.0000\n O O12 1.0000 0.2583 0.5983 0.7909 1.0000\n O O13 1.0000 0.2532 0.9392 0.5153 1.0000\n O O14 1.0000 0.2792 0.0950 0.2111 1.0000\n O O15 1.0000 0.2540 0.5930 0.9932 1.0000\n O O16 1.0000 0.2792 0.9050 0.7111 1.0000\n O O17 1.0000 0.3293 0.3232 0.0832 1.0000\n O O18 1.0000 0.3293 0.6768 0.5832 1.0000\n O O19 1.0000 0.3675 0.8127 0.3071 1.0000\n O O20 1.0000 0.3675 0.1873 0.8071 1.0000\n O O21 1.0000 0.4272 0.6039 0.1638 1.0000\n O O22 1.0000 0.4272 0.3961 0.6638 1.0000\n O O23 1.0000 0.4776 0.0823 0.3983 1.0000\n O O24 1.0000 0.4776 0.9177 0.8983 1.0000\n O O25 1.0000 0.5243 0.1205 0.0840 1.0000\n O O26 1.0000 0.5243 0.8795 0.5840 1.0000\n O O27 1.0000 0.5594 0.6117 0.3418 1.0000\n O O28 1.0000 0.5594 0.3883 0.8418 1.0000\n O O29 1.0000 0.6153 0.8108 0.1904 1.0000\n O O30 1.0000 0.6153 0.1892 0.6904 1.0000\n O O31 1.0000 0.6316 0.3140 0.4117 1.0000\n O O32 1.0000 0.6316 0.6860 0.9117 1.0000\n O O33 1.0000 0.7379 0.0938 0.2894 1.0000\n O O34 1.0000 0.7457 0.4104 0.0091 1.0000\n O O35 1.0000 0.7379 0.9062 0.7894 1.0000\n O O36 1.0000 0.7427 0.0597 0.4836 1.0000\n O O37 1.0000 0.7384 0.4005 0.2094 1.0000\n O O38 1.0000 0.7457 0.5896 0.5091 1.0000\n O O39 1.0000 0.7427 0.9403 0.9836 1.0000\n O O40 1.0000 0.7384 0.5995 0.7094 1.0000\n O O41 1.0000 0.8619 0.1824 0.0927 1.0000\n O O42 1.0000 0.8619 0.8176 0.5927 1.0000\n O O43 1.0000 0.8755 0.7209 0.3135 1.0000\n O O44 1.0000 0.8755 0.2791 0.8135 1.0000\n O O45 1.0000 0.9493 0.9135 0.1598 1.0000\n O O46 1.0000 0.9493 0.0865 0.6598 1.0000\n O O47 1.0000 0.9942 0.3949 0.3933 1.0000\n O O48 1.0000 0.9942 0.6051 0.8933 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 59 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3MnV(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5693\n_cell_length_b 8.7257\n_cell_length_c 12.1406\n_cell_angle_alpha 90.2341\n_cell_angle_beta 91.3857\n_cell_angle_gamma 90.6957\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnV(PO4)3\n_chemical_formula_sum 'Li12 Mn4 V4 P12 O48'\n_cell_volume 907.4513\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9352 0.4866 0.6545 1\n Li Li1 1 0.9192 0.9144 0.3082 1\n Li Li2 1 0.8189 0.2206 0.8223 1\n Li Li3 1 0.6805 0.7195 0.6774 1\n Li Li4 1 0.5791 0.4144 0.1908 1\n Li Li5 1 0.5651 0.9875 0.8460 1\n Li Li6 1 0.4350 0.0146 0.1532 1\n Li Li7 1 0.4204 0.5847 0.8082 1\n Li Li8 1 0.3188 0.2804 0.3222 1\n Li Li9 1 0.1806 0.7792 0.1772 1\n Li Li10 1 0.0815 0.0848 0.6917 1\n Li Li11 1 0.0646 0.5126 0.3454 1\n Mn Mn12 1 0.7461 0.4728 0.3934 1\n Mn Mn13 1 0.2541 0.5275 0.6055 1\n Mn Mn14 1 0.2465 0.4634 0.1099 1\n Mn Mn15 1 0.2475 0.0295 0.8943 1\n V V16 1 0.7564 0.9731 0.1044 1\n V V17 1 0.7549 0.5352 0.8916 1\n V V18 1 0.7447 0.0363 0.6092 1\n V V19 1 0.2549 0.9638 0.3903 1\n P P20 1 0.9565 0.7511 0.5100 1\n P P21 1 0.8856 0.6182 0.1523 1\n P P22 1 0.8853 0.8904 0.8530 1\n P P23 1 0.6150 0.1185 0.3486 1\n P P24 1 0.6159 0.3895 0.6467 1\n P P25 1 0.5427 0.2512 0.9909 1\n P P26 1 0.4570 0.7499 0.0092 1\n P P27 1 0.3819 0.6112 0.3514 1\n P P28 1 0.3852 0.8808 0.6493 1\n P P29 1 0.1164 0.1098 0.1482 1\n P P30 1 0.1158 0.3815 0.8520 1\n P P31 1 0.0442 0.2486 0.4902 1\n O O32 1 0.9486 0.1090 0.1033 1\n O O33 1 0.9517 0.1301 0.5566 1\n O O34 1 0.9500 0.3316 0.3997 1\n O O35 1 0.9437 0.4190 0.8137 1\n O O36 1 0.8966 0.6384 0.4163 1\n O O37 1 0.8736 0.7960 0.1692 1\n O O38 1 0.8611 0.5799 0.0299 1\n O O39 1 0.8715 0.0068 0.7541 1\n O O40 1 0.8261 0.7305 0.8123 1\n O O41 1 0.8131 0.8241 0.5648 1\n O O42 1 0.7682 0.5275 0.2217 1\n O O43 1 0.7647 0.9508 0.9372 1\n O O44 1 0.7384 0.4519 0.5645 1\n O O45 1 0.7293 0.0306 0.2762 1\n O O46 1 0.6876 0.3220 0.9337 1\n O O47 1 0.6735 0.2301 0.6877 1\n O O48 1 0.6408 0.0796 0.4700 1\n O O49 1 0.6281 0.5056 0.7471 1\n O O50 1 0.6228 0.2978 0.3330 1\n O O51 1 0.6006 0.1389 0.0818 1\n O O52 1 0.5541 0.8363 0.0992 1\n O O53 1 0.5579 0.9193 0.6882 1\n O O54 1 0.5483 0.6127 0.3964 1\n O O55 1 0.5485 0.6319 0.9434 1\n O O56 1 0.4545 0.3724 0.0544 1\n O O57 1 0.4488 0.3861 0.6017 1\n O O58 1 0.4421 0.0798 0.3110 1\n O O59 1 0.4464 0.1666 0.8985 1\n O O60 1 0.3978 0.8625 0.9167 1\n O O61 1 0.3776 0.7012 0.6660 1\n O O62 1 0.3710 0.4936 0.2502 1\n O O63 1 0.3621 0.9181 0.5273 1\n O O64 1 0.3255 0.7704 0.3105 1\n O O65 1 0.3125 0.6775 0.0649 1\n O O66 1 0.2701 0.9690 0.7191 1\n O O67 1 0.2600 0.5479 0.4332 1\n O O68 1 0.2377 0.0485 0.0672 1\n O O69 1 0.2307 0.4707 0.7808 1\n O O70 1 0.1882 0.1756 0.4363 1\n O O71 1 0.1718 0.2714 0.1894 1\n O O72 1 0.1256 0.9947 0.2484 1\n O O73 1 0.1373 0.4183 0.9750 1\n O O74 1 0.1236 0.2021 0.8341 1\n O O75 1 0.1035 0.3616 0.5841 1\n O O76 1 0.0560 0.5829 0.1916 1\n O O77 1 0.0512 0.6674 0.6005 1\n O O78 1 0.0487 0.8701 0.4442 1\n O O79 1 0.0530 0.8891 0.8976 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn4V4P12O47\n_chemical_formula_sum \"Li12 Mn4 V4 P12 O47\"\n_cell_length_a 8.5693\n_cell_length_b 8.7257\n_cell_length_c 12.1406\n_cell_angle_alpha 90.2341\n_cell_angle_beta 91.3857\n_cell_angle_gamma 90.6957\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9352 0.4866 0.6545 1.0000\n Li Li2 1.0000 0.9192 0.9144 0.3082 1.0000\n Li Li3 1.0000 0.8189 0.2206 0.8223 1.0000\n Li Li4 1.0000 0.6805 0.7195 0.6774 1.0000\n Li Li5 1.0000 0.5791 0.4144 0.1908 1.0000\n Li Li6 1.0000 0.5651 0.9875 0.8460 1.0000\n Li Li7 1.0000 0.4350 0.0146 0.1532 1.0000\n Li Li8 1.0000 0.4204 0.5847 0.8082 1.0000\n Li Li9 1.0000 0.3188 0.2804 0.3222 1.0000\n Li Li10 1.0000 0.1806 0.7792 0.1772 1.0000\n Li Li11 1.0000 0.0815 0.0848 0.6917 1.0000\n Li Li12 1.0000 0.0646 0.5126 0.3454 1.0000\n Mn Mn1 1.0000 0.7461 0.4728 0.3934 1.0000\n Mn Mn2 1.0000 0.2541 0.5275 0.6055 1.0000\n Mn Mn3 1.0000 0.2465 0.4634 0.1099 1.0000\n Mn Mn4 1.0000 0.2475 0.0295 0.8943 1.0000\n V V1 1.0000 0.7564 0.9731 0.1044 1.0000\n V V2 1.0000 0.7549 0.5352 0.8916 1.0000\n V V3 1.0000 0.7447 0.0363 0.6092 1.0000\n V V4 1.0000 0.2549 0.9638 0.3903 1.0000\n P P1 1.0000 0.9565 0.7511 0.5100 1.0000\n P P2 1.0000 0.8856 0.6182 0.1523 1.0000\n P P3 1.0000 0.8853 0.8904 0.8530 1.0000\n P P4 1.0000 0.6150 0.1185 0.3486 1.0000\n P P5 1.0000 0.6159 0.3895 0.6467 1.0000\n P P6 1.0000 0.5427 0.2512 0.9909 1.0000\n P P7 1.0000 0.4570 0.7499 0.0092 1.0000\n P P8 1.0000 0.3819 0.6112 0.3514 1.0000\n P P9 1.0000 0.3852 0.8808 0.6493 1.0000\n P P10 1.0000 0.1164 0.1098 0.1482 1.0000\n P P11 1.0000 0.1158 0.3815 0.8520 1.0000\n P P12 1.0000 0.0442 0.2486 0.4902 1.0000\n O O1 1.0000 0.9486 0.1090 0.1033 1.0000\n O O2 1.0000 0.9517 0.1301 0.5566 1.0000\n O O3 1.0000 0.9500 0.3316 0.3997 1.0000\n O O4 1.0000 0.9437 0.4190 0.8137 1.0000\n O O5 1.0000 0.8966 0.6384 0.4163 1.0000\n O O6 1.0000 0.8736 0.7960 0.1692 1.0000\n O O7 1.0000 0.8611 0.5799 0.0299 1.0000\n O O8 1.0000 0.8715 0.0068 0.7541 1.0000\n O O9 1.0000 0.8261 0.7305 0.8123 1.0000\n O O10 1.0000 0.8131 0.8241 0.5648 1.0000\n O O11 1.0000 0.7682 0.5275 0.2217 1.0000\n O O12 1.0000 0.7647 0.9508 0.9372 1.0000\n O O13 1.0000 0.7384 0.4519 0.5645 1.0000\n O O14 1.0000 0.7293 0.0306 0.2762 1.0000\n O O15 1.0000 0.6876 0.3220 0.9337 1.0000\n O O16 1.0000 0.6735 0.2301 0.6877 1.0000\n O O17 1.0000 0.6408 0.0796 0.4700 1.0000\n O O18 1.0000 0.6281 0.5056 0.7471 1.0000\n O O19 1.0000 0.6228 0.2978 0.3330 1.0000\n O O20 1.0000 0.6006 0.1389 0.0818 1.0000\n O O21 1.0000 0.5541 0.8363 0.0992 1.0000\n O O22 1.0000 0.5579 0.9193 0.6882 1.0000\n O O23 1.0000 0.5483 0.6127 0.3964 1.0000\n O O24 1.0000 0.5485 0.6319 0.9434 1.0000\n O O25 1.0000 0.4545 0.3724 0.0544 1.0000\n O O26 1.0000 0.4488 0.3861 0.6017 1.0000\n O O27 1.0000 0.4421 0.0798 0.3110 1.0000\n O O28 1.0000 0.3978 0.8625 0.9167 1.0000\n O O29 1.0000 0.3776 0.7012 0.6660 1.0000\n O O30 1.0000 0.3710 0.4936 0.2502 1.0000\n O O31 1.0000 0.3621 0.9181 0.5273 1.0000\n O O32 1.0000 0.3255 0.7704 0.3105 1.0000\n O O33 1.0000 0.3125 0.6775 0.0649 1.0000\n O O34 1.0000 0.2701 0.9690 0.7191 1.0000\n O O35 1.0000 0.2600 0.5479 0.4332 1.0000\n O O36 1.0000 0.2377 0.0485 0.0672 1.0000\n O O37 1.0000 0.2307 0.4707 0.7808 1.0000\n O O38 1.0000 0.1882 0.1756 0.4363 1.0000\n O O39 1.0000 0.1718 0.2714 0.1894 1.0000\n O O40 1.0000 0.1256 0.9947 0.2484 1.0000\n O O41 1.0000 0.1373 0.4183 0.9750 1.0000\n O O42 1.0000 0.1236 0.2021 0.8341 1.0000\n O O43 1.0000 0.1035 0.3616 0.5841 1.0000\n O O44 1.0000 0.0560 0.5829 0.1916 1.0000\n O O45 1.0000 0.0512 0.6674 0.6005 1.0000\n O O46 1.0000 0.0487 0.8701 0.4442 1.0000\n O O47 1.0000 0.0530 0.8891 0.8976 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2VCr3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9089\n_cell_length_b 5.9100\n_cell_length_c 10.4769\n_cell_angle_alpha 74.5560\n_cell_angle_beta 73.6170\n_cell_angle_gamma 60.0060\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VCr3O8\n_chemical_formula_sum 'Li4 V2 Cr6 O16'\n_cell_volume 300.5275\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2500 0.7499 0.2500 1\n Li Li1 1 0.7501 0.2499 0.7500 1\n Li Li2 1 0.7500 0.7499 0.2500 1\n Li Li3 1 0.2499 0.2500 0.7501 1\n V V4 1 0.9999 0.9999 0.0002 1\n V V5 1 0.4999 0.5000 0.5001 1\n Cr Cr6 1 0.4999 0.0001 0.0000 1\n Cr Cr7 1 1.0000 0.0002 0.4998 1\n Cr Cr8 1 0.5001 0.9999 0.5001 1\n Cr Cr9 1 0.0002 0.4999 0.4999 1\n Cr Cr10 1 0.5000 0.5003 0.9997 1\n Cr Cr11 1 0.9997 0.5000 0.0001 1\n O O12 1 0.3794 0.8478 0.3936 1\n O O13 1 0.8794 0.3478 0.8935 1\n O O14 1 0.1207 0.6521 0.1064 1\n O O15 1 0.6208 0.1521 0.6064 1\n O O16 1 0.8729 0.8603 0.3939 1\n O O17 1 0.3727 0.3604 0.8939 1\n O O18 1 0.6269 0.6398 0.1061 1\n O O19 1 0.1271 0.1397 0.6061 1\n O O20 1 0.8487 0.3770 0.3975 1\n O O21 1 0.3487 0.8770 0.8975 1\n O O22 1 0.3770 0.3768 0.3976 1\n O O23 1 0.8768 0.8769 0.8976 1\n O O24 1 0.1231 0.1230 0.1025 1\n O O25 1 0.6233 0.6229 0.6024 1\n O O26 1 0.6514 0.1232 0.1024 1\n O O27 1 0.1513 0.6231 0.6024 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2Cr6O15\n_chemical_formula_sum \"Li4 V2 Cr6 O15\"\n_cell_length_a 5.9089\n_cell_length_b 5.9100\n_cell_length_c 10.4769\n_cell_angle_alpha 74.5560\n_cell_angle_beta 73.6170\n_cell_angle_gamma 60.0060\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2500 0.7499 0.2500 1.0000\n Li Li2 1.0000 0.7501 0.2499 0.7500 1.0000\n Li Li3 1.0000 0.7500 0.7499 0.2500 1.0000\n Li Li4 1.0000 0.2499 0.2500 0.7501 1.0000\n V V1 1.0000 0.9999 0.9999 0.0002 1.0000\n V V2 1.0000 0.4999 0.5000 0.5001 1.0000\n Cr Cr1 1.0000 0.4999 0.0001 0.0000 1.0000\n Cr Cr2 1.0000 1.0000 0.0002 0.4998 1.0000\n Cr Cr3 1.0000 0.5001 0.9999 0.5001 1.0000\n Cr Cr4 1.0000 0.0002 0.4999 0.4999 1.0000\n Cr Cr5 1.0000 0.5000 0.5003 0.9997 1.0000\n Cr Cr6 1.0000 0.9997 0.5000 0.0001 1.0000\n O O1 1.0000 0.3794 0.8478 0.3936 1.0000\n O O2 1.0000 0.8794 0.3478 0.8935 1.0000\n O O3 1.0000 0.1207 0.6521 0.1064 1.0000\n O O4 1.0000 0.6208 0.1521 0.6064 1.0000\n O O5 1.0000 0.8729 0.8603 0.3939 1.0000\n O O6 1.0000 0.3727 0.3604 0.8939 1.0000\n O O7 1.0000 0.6269 0.6398 0.1061 1.0000\n O O8 1.0000 0.8487 0.3770 0.3975 1.0000\n O O9 1.0000 0.3487 0.8770 0.8975 1.0000\n O O10 1.0000 0.3770 0.3768 0.3976 1.0000\n O O11 1.0000 0.8768 0.8769 0.8976 1.0000\n O O12 1.0000 0.1231 0.1230 0.1025 1.0000\n O O13 1.0000 0.6233 0.6229 0.6024 1.0000\n O O14 1.0000 0.6514 0.1232 0.1024 1.0000\n O O15 1.0000 0.1513 0.6231 0.6024 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Co3TeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9741\n_cell_length_b 6.0259\n_cell_length_c 6.0337\n_cell_angle_alpha 91.7016\n_cell_angle_beta 118.6028\n_cell_angle_gamma 119.0221\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Co3TeO8\n_chemical_formula_sum 'Li2 Co3 Te1 O8'\n_cell_volume 156.7503\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.5000 1\n Li Li1 1 0.5000 0.5000 0.5000 1\n Co Co2 1 0.0000 0.5000 0.0000 1\n Co Co3 1 0.5000 0.0000 0.0000 1\n Co Co4 1 0.5000 0.5000 0.0000 1\n Te Te5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.4377 0.7063 0.1935 1\n O O7 1 0.0137 0.7740 0.7798 1\n O O8 1 0.0088 0.2474 0.7897 1\n O O9 1 0.5444 0.7666 0.7741 1\n O O10 1 0.4556 0.2334 0.2259 1\n O O11 1 0.9912 0.7526 0.2103 1\n O O12 1 0.9863 0.2260 0.2202 1\n O O13 1 0.5623 0.2937 0.8065 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Co3O8\n_chemical_formula_sum \"Li2 Co3 O8\"\n_cell_length_a 5.9741\n_cell_length_b 6.0259\n_cell_length_c 6.0337\n_cell_angle_alpha 91.7016\n_cell_angle_beta 118.6028\n_cell_angle_gamma 119.0221\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.5000 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co2 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4377 0.7063 0.1935 1.0000\n O O2 1.0000 0.0137 0.7740 0.7798 1.0000\n O O3 1.0000 0.0088 0.2474 0.7897 1.0000\n O O4 1.0000 0.5444 0.7666 0.7741 1.0000\n O O5 1.0000 0.4556 0.2334 0.2259 1.0000\n O O6 1.0000 0.9912 0.7526 0.2103 1.0000\n O O7 1.0000 0.9863 0.2260 0.2202 1.0000\n O O8 1.0000 0.5623 0.2937 0.8065 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 36 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li11Fe5(OF11)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1620\n_cell_length_b 8.7657\n_cell_length_c 9.5635\n_cell_angle_alpha 90.4009\n_cell_angle_beta 90.5959\n_cell_angle_gamma 90.4290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li11Fe5(OF11)2\n_chemical_formula_sum 'Li11 Fe5 O2 F22'\n_cell_volume 432.6847\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7931 0.1422 0.4415 1\n Li Li1 1 0.1880 0.1552 0.1370 1\n Li Li2 1 0.3129 0.3589 0.8617 1\n Li Li3 1 0.6850 0.3354 0.1442 1\n Li Li4 1 0.2867 0.3481 0.4355 1\n Li Li5 1 0.6924 0.6537 0.9396 1\n Li Li6 1 0.3115 0.6660 0.6327 1\n Li Li7 1 0.6879 0.6569 0.3602 1\n Li Li8 1 0.2014 0.8514 0.3547 1\n Li Li9 1 0.8168 0.8405 0.6347 1\n Li Li10 1 0.1948 0.8522 0.9385 1\n Fe Fe11 1 0.3337 0.0150 0.6330 1\n Fe Fe12 1 0.8155 0.1365 0.8635 1\n Fe Fe13 1 0.8144 0.4846 0.6337 1\n Fe Fe14 1 0.1802 0.5201 0.1355 1\n Fe Fe15 1 0.7073 0.9733 0.1368 1\n O O16 1 0.6422 0.0106 0.7380 1\n O O17 1 0.9742 0.0167 0.0051 1\n F F18 1 0.1520 0.1727 0.7602 1\n F F19 1 0.4471 0.1693 0.5008 1\n F F20 1 0.5336 0.1695 0.0106 1\n F F21 1 0.8437 0.1561 0.2461 1\n F F22 1 0.3364 0.3453 0.2379 1\n F F23 1 0.0222 0.3434 0.0132 1\n F F24 1 0.9472 0.3298 0.5116 1\n F F25 1 0.6672 0.3366 0.7706 1\n F F26 1 0.4820 0.4914 0.0128 1\n F F27 1 0.1338 0.5001 0.7384 1\n F F28 1 0.8686 0.5005 0.2425 1\n F F29 1 0.5054 0.5075 0.5137 1\n F F30 1 0.3472 0.6614 0.2613 1\n F F31 1 0.0375 0.6653 0.0066 1\n F F32 1 0.9618 0.6537 0.5201 1\n F F33 1 0.6550 0.6525 0.7419 1\n F F34 1 0.1595 0.8450 0.7386 1\n F F35 1 0.4702 0.8379 0.5137 1\n F F36 1 0.5313 0.8294 0.0119 1\n F F37 1 0.8579 0.8300 0.2640 1\n F F38 1 0.0206 0.9868 0.5093 1\n F F39 1 0.3824 0.9987 0.2364 1\n", + "output": "data_image0\n_chemical_formula_structural Li11Fe5O2F21\n_chemical_formula_sum \"Li11 Fe5 O2 F21\"\n_cell_length_a 5.1620\n_cell_length_b 8.7657\n_cell_length_c 9.5635\n_cell_angle_alpha 90.4009\n_cell_angle_beta 90.5959\n_cell_angle_gamma 90.4290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7931 0.1422 0.4415 1.0000\n Li Li2 1.0000 0.1880 0.1552 0.1370 1.0000\n Li Li3 1.0000 0.3129 0.3589 0.8617 1.0000\n Li Li4 1.0000 0.6850 0.3354 0.1442 1.0000\n Li Li5 1.0000 0.2867 0.3481 0.4355 1.0000\n Li Li6 1.0000 0.6924 0.6537 0.9396 1.0000\n Li Li7 1.0000 0.3115 0.6660 0.6327 1.0000\n Li Li8 1.0000 0.6879 0.6569 0.3602 1.0000\n Li Li9 1.0000 0.2014 0.8514 0.3547 1.0000\n Li Li10 1.0000 0.8168 0.8405 0.6347 1.0000\n Li Li11 1.0000 0.1948 0.8522 0.9385 1.0000\n Fe Fe1 1.0000 0.3337 0.0150 0.6330 1.0000\n Fe Fe2 1.0000 0.8155 0.1365 0.8635 1.0000\n Fe Fe3 1.0000 0.8144 0.4846 0.6337 1.0000\n Fe Fe4 1.0000 0.1802 0.5201 0.1355 1.0000\n Fe Fe5 1.0000 0.7073 0.9733 0.1368 1.0000\n O O1 1.0000 0.6422 0.0106 0.7380 1.0000\n O O2 1.0000 0.9742 0.0167 0.0051 1.0000\n F F1 1.0000 0.1520 0.1727 0.7602 1.0000\n F F2 1.0000 0.4471 0.1693 0.5008 1.0000\n F F3 1.0000 0.5336 0.1695 0.0106 1.0000\n F F4 1.0000 0.8437 0.1561 0.2461 1.0000\n F F5 1.0000 0.3364 0.3453 0.2379 1.0000\n F F6 1.0000 0.0222 0.3434 0.0132 1.0000\n F F7 1.0000 0.9472 0.3298 0.5116 1.0000\n F F8 1.0000 0.6672 0.3366 0.7706 1.0000\n F F9 1.0000 0.4820 0.4914 0.0128 1.0000\n F F10 1.0000 0.1338 0.5001 0.7384 1.0000\n F F11 1.0000 0.8686 0.5005 0.2425 1.0000\n F F12 1.0000 0.5054 0.5075 0.5137 1.0000\n F F13 1.0000 0.3472 0.6614 0.2613 1.0000\n F F14 1.0000 0.0375 0.6653 0.0066 1.0000\n F F15 1.0000 0.9618 0.6537 0.5201 1.0000\n F F16 1.0000 0.6550 0.6525 0.7419 1.0000\n F F17 1.0000 0.1595 0.8450 0.7386 1.0000\n F F18 1.0000 0.4702 0.8379 0.5137 1.0000\n F F19 1.0000 0.8579 0.8300 0.2640 1.0000\n F F20 1.0000 0.0206 0.9868 0.5093 1.0000\n F F21 1.0000 0.3824 0.9987 0.2364 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KLi(WO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6259\n_cell_length_b 7.6284\n_cell_length_c 7.8848\n_cell_angle_alpha 90.0012\n_cell_angle_beta 90.0049\n_cell_angle_gamma 119.7329\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLi(WO3)3\n_chemical_formula_sum 'K2 Li2 W6 O18'\n_cell_volume 398.3012\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9938 0.9971 0.2693 1\n K K1 1 0.9972 0.0033 0.7673 1\n Li Li2 1 0.5914 0.2988 0.2507 1\n Li Li3 1 0.2957 0.6978 0.7491 1\n W W4 1 0.9950 0.4975 0.4980 1\n W W5 1 0.9952 0.4962 0.0019 1\n W W6 1 0.4973 0.5030 0.5020 1\n W W7 1 0.4986 0.5030 0.9978 1\n W W8 1 0.5005 0.9991 0.9999 1\n W W9 1 0.5013 0.0001 0.5000 1\n O O10 1 0.9954 0.4963 0.7499 1\n O O11 1 0.7956 0.2160 0.0085 1\n O O12 1 0.7984 0.2161 0.4921 1\n O O13 1 0.7935 0.5768 0.4930 1\n O O14 1 0.4995 0.0035 0.7428 1\n O O15 1 0.7967 0.5798 0.0058 1\n O O16 1 0.4240 0.2045 0.0167 1\n O O17 1 0.4238 0.2207 0.4826 1\n O O18 1 0.4977 0.4955 0.7572 1\n O O19 1 0.4992 0.5038 0.2423 1\n O O20 1 0.5836 0.8007 0.9898 1\n O O21 1 0.5836 0.7846 0.5092 1\n O O22 1 0.2039 0.4232 0.5072 1\n O O23 1 0.4990 0.9971 0.2576 1\n O O24 1 0.2014 0.4205 0.9944 1\n O O25 1 0.2072 0.7803 0.9840 1\n O O26 1 0.2045 0.7802 0.5145 1\n O O27 1 0.0024 0.5045 0.2501 1\n", + "output": "data_image0\n_chemical_formula_structural KLi2W6O18\n_chemical_formula_sum \"K1 Li2 W6 O18\"\n_cell_length_a 7.6259\n_cell_length_b 7.6284\n_cell_length_c 7.8848\n_cell_angle_alpha 90.0012\n_cell_angle_beta 90.0049\n_cell_angle_gamma 119.7329\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9972 0.0033 0.7673 1.0000\n Li Li1 1.0000 0.5914 0.2988 0.2507 1.0000\n Li Li2 1.0000 0.2957 0.6978 0.7491 1.0000\n W W1 1.0000 0.9950 0.4975 0.4980 1.0000\n W W2 1.0000 0.9952 0.4962 0.0019 1.0000\n W W3 1.0000 0.4973 0.5030 0.5020 1.0000\n W W4 1.0000 0.4986 0.5030 0.9978 1.0000\n W W5 1.0000 0.5005 0.9991 0.9999 1.0000\n W W6 1.0000 0.5013 0.0001 0.5000 1.0000\n O O1 1.0000 0.9954 0.4963 0.7499 1.0000\n O O2 1.0000 0.7956 0.2160 0.0085 1.0000\n O O3 1.0000 0.7984 0.2161 0.4921 1.0000\n O O4 1.0000 0.7935 0.5768 0.4930 1.0000\n O O5 1.0000 0.4995 0.0035 0.7428 1.0000\n O O6 1.0000 0.7967 0.5798 0.0058 1.0000\n O O7 1.0000 0.4240 0.2045 0.0167 1.0000\n O O8 1.0000 0.4238 0.2207 0.4826 1.0000\n O O9 1.0000 0.4977 0.4955 0.7572 1.0000\n O O10 1.0000 0.4992 0.5038 0.2423 1.0000\n O O11 1.0000 0.5836 0.8007 0.9898 1.0000\n O O12 1.0000 0.5836 0.7846 0.5092 1.0000\n O O13 1.0000 0.2039 0.4232 0.5072 1.0000\n O O14 1.0000 0.4990 0.9971 0.2576 1.0000\n O O15 1.0000 0.2014 0.4205 0.9944 1.0000\n O O16 1.0000 0.2072 0.7803 0.9840 1.0000\n O O17 1.0000 0.2045 0.7802 0.5145 1.0000\n O O18 1.0000 0.0024 0.5045 0.2501 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_FeCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0387\n_cell_length_b 8.1115\n_cell_length_c 8.1585\n_cell_angle_alpha 89.7169\n_cell_angle_beta 89.9854\n_cell_angle_gamma 89.6660\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCo3O8\n_chemical_formula_sum 'Fe4 Co12 O32'\n_cell_volume 531.9673\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.1264 0.8765 0.3763 1\n Fe Fe1 1 0.3762 0.1264 0.8751 1\n Fe Fe2 1 0.6266 0.6261 0.6223 1\n Fe Fe3 1 0.8765 0.3754 0.1266 1\n Co Co4 1 0.1203 0.1275 0.6265 1\n Co Co5 1 0.1244 0.3796 0.8715 1\n Co Co6 1 0.1282 0.6269 0.1189 1\n Co Co7 1 0.3699 0.3739 0.6174 1\n Co Co8 1 0.3749 0.6174 0.3678 1\n Co Co9 1 0.3760 0.8705 0.1232 1\n Co Co10 1 0.6175 0.3680 0.3761 1\n Co Co11 1 0.6265 0.1201 0.1297 1\n Co Co12 1 0.6315 0.8753 0.8798 1\n Co Co13 1 0.8689 0.1229 0.3793 1\n Co Co14 1 0.8751 0.8821 0.6344 1\n Co Co15 1 0.8798 0.6329 0.8762 1\n O O16 1 0.1081 0.1141 0.3950 1\n O O17 1 0.1072 0.9001 0.6262 1\n O O18 1 0.1158 0.6096 0.8853 1\n O O19 1 0.1360 0.1446 0.8590 1\n O O20 1 0.1144 0.3925 0.1078 1\n O O21 1 0.1370 0.3599 0.6371 1\n O O22 1 0.1390 0.6401 0.3543 1\n O O23 1 0.1489 0.8563 0.1206 1\n O O24 1 0.3594 0.1388 0.6403 1\n O O25 1 0.3579 0.3629 0.8564 1\n O O26 1 0.3626 0.6350 0.1368 1\n O O27 1 0.3740 0.6020 0.5963 1\n O O28 1 0.3669 0.8566 0.3522 1\n O O29 1 0.3834 0.3828 0.3845 1\n O O30 1 0.3900 0.1101 0.1088 1\n O O31 1 0.3911 0.8904 0.8906 1\n O O32 1 0.6006 0.3764 0.6023 1\n O O33 1 0.6046 0.5977 0.3752 1\n O O34 1 0.6104 0.8894 0.1124 1\n O O35 1 0.6369 0.3517 0.1421 1\n O O36 1 0.6126 0.1105 0.8921 1\n O O37 1 0.6352 0.1356 0.3636 1\n O O38 1 0.6440 0.8736 0.6523 1\n O O39 1 0.6500 0.6473 0.8732 1\n O O40 1 0.8579 0.3529 0.3634 1\n O O41 1 0.8545 0.1204 0.1493 1\n O O42 1 0.8642 0.8661 0.8673 1\n O O43 1 0.8853 0.8932 0.3985 1\n O O44 1 0.8765 0.6523 0.6474 1\n O O45 1 0.8849 0.1149 0.6141 1\n O O46 1 0.8930 0.3940 0.8892 1\n O O47 1 0.8986 0.6268 0.1058 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4Co12O31\n_chemical_formula_sum \"Fe4 Co12 O31\"\n_cell_length_a 8.0387\n_cell_length_b 8.1115\n_cell_length_c 8.1585\n_cell_angle_alpha 89.7169\n_cell_angle_beta 89.9854\n_cell_angle_gamma 89.6660\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.1264 0.8765 0.3763 1.0000\n Fe Fe2 1.0000 0.3762 0.1264 0.8751 1.0000\n Fe Fe3 1.0000 0.6266 0.6261 0.6223 1.0000\n Fe Fe4 1.0000 0.8765 0.3754 0.1266 1.0000\n Co Co1 1.0000 0.1203 0.1275 0.6265 1.0000\n Co Co2 1.0000 0.1244 0.3796 0.8715 1.0000\n Co Co3 1.0000 0.1282 0.6269 0.1189 1.0000\n Co Co4 1.0000 0.3699 0.3739 0.6174 1.0000\n Co Co5 1.0000 0.3749 0.6174 0.3678 1.0000\n Co Co6 1.0000 0.3760 0.8705 0.1232 1.0000\n Co Co7 1.0000 0.6175 0.3680 0.3761 1.0000\n Co Co8 1.0000 0.6265 0.1201 0.1297 1.0000\n Co Co9 1.0000 0.6315 0.8753 0.8798 1.0000\n Co Co10 1.0000 0.8689 0.1229 0.3793 1.0000\n Co Co11 1.0000 0.8751 0.8821 0.6344 1.0000\n Co Co12 1.0000 0.8798 0.6329 0.8762 1.0000\n O O1 1.0000 0.1081 0.1141 0.3950 1.0000\n O O2 1.0000 0.1158 0.6096 0.8853 1.0000\n O O3 1.0000 0.1360 0.1446 0.8590 1.0000\n O O4 1.0000 0.1144 0.3925 0.1078 1.0000\n O O5 1.0000 0.1370 0.3599 0.6371 1.0000\n O O6 1.0000 0.1390 0.6401 0.3543 1.0000\n O O7 1.0000 0.1489 0.8563 0.1206 1.0000\n O O8 1.0000 0.3594 0.1388 0.6403 1.0000\n O O9 1.0000 0.3579 0.3629 0.8564 1.0000\n O O10 1.0000 0.3626 0.6350 0.1368 1.0000\n O O11 1.0000 0.3740 0.6020 0.5963 1.0000\n O O12 1.0000 0.3669 0.8566 0.3522 1.0000\n O O13 1.0000 0.3834 0.3828 0.3845 1.0000\n O O14 1.0000 0.3900 0.1101 0.1088 1.0000\n O O15 1.0000 0.3911 0.8904 0.8906 1.0000\n O O16 1.0000 0.6006 0.3764 0.6023 1.0000\n O O17 1.0000 0.6046 0.5977 0.3752 1.0000\n O O18 1.0000 0.6104 0.8894 0.1124 1.0000\n O O19 1.0000 0.6369 0.3517 0.1421 1.0000\n O O20 1.0000 0.6126 0.1105 0.8921 1.0000\n O O21 1.0000 0.6352 0.1356 0.3636 1.0000\n O O22 1.0000 0.6440 0.8736 0.6523 1.0000\n O O23 1.0000 0.6500 0.6473 0.8732 1.0000\n O O24 1.0000 0.8579 0.3529 0.3634 1.0000\n O O25 1.0000 0.8545 0.1204 0.1493 1.0000\n O O26 1.0000 0.8642 0.8661 0.8673 1.0000\n O O27 1.0000 0.8853 0.8932 0.3985 1.0000\n O O28 1.0000 0.8765 0.6523 0.6474 1.0000\n O O29 1.0000 0.8849 0.1149 0.6141 1.0000\n O O30 1.0000 0.8930 0.3940 0.8892 1.0000\n O O31 1.0000 0.8986 0.6268 0.1058 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 58 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca9(WO3)20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9241\n_cell_length_b 12.9241\n_cell_length_c 17.4929\n_cell_angle_alpha 47.6464\n_cell_angle_beta 47.6464\n_cell_angle_gamma 34.1871\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca9(WO3)20\n_chemical_formula_sum 'Ca9 W20 O60'\n_cell_volume 1164.6436\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1661 0.1661 0.3734 1\n Ca Ca1 1 0.6624 0.6624 0.3157 1\n Ca Ca2 1 0.4868 0.4868 0.8494 1\n Ca Ca3 1 0.0396 0.0396 0.7906 1\n Ca Ca4 1 0.2499 0.2499 0.5036 1\n Ca Ca5 1 0.0176 0.0176 0.1451 1\n Ca Ca6 1 0.4725 0.4725 0.2128 1\n Ca Ca7 1 0.8349 0.8349 0.6792 1\n Ca Ca8 1 0.3261 0.3261 0.6360 1\n W W9 1 0.6448 0.1418 0.7981 1\n W W10 1 0.1418 0.6448 0.7981 1\n W W11 1 0.5588 0.0630 0.0834 1\n W W12 1 0.0630 0.5588 0.0834 1\n W W13 1 0.3606 0.8539 0.5735 1\n W W14 1 0.8539 0.3606 0.5735 1\n W W15 1 0.5711 0.0658 0.2890 1\n W W16 1 0.0658 0.5711 0.2890 1\n W W17 1 0.7483 0.2519 0.9993 1\n W W18 1 0.2519 0.7483 0.9993 1\n W W19 1 0.9277 0.4359 0.7115 1\n W W20 1 0.4359 0.9277 0.7115 1\n W W21 1 0.1388 0.6476 0.4256 1\n W W22 1 0.6476 0.1388 0.4256 1\n W W23 1 0.4389 0.9418 0.9171 1\n W W24 1 0.9418 0.4389 0.9171 1\n W W25 1 0.3589 0.8547 0.2035 1\n W W26 1 0.8547 0.3589 0.2035 1\n W W27 1 0.7479 0.2503 0.5012 1\n W W28 1 0.2503 0.7479 0.5012 1\n O O29 1 0.7377 0.1246 0.6580 1\n O O30 1 0.1246 0.7377 0.6580 1\n O O31 1 0.9000 0.5056 0.1551 1\n O O32 1 0.5056 0.9000 0.1551 1\n O O33 1 0.3909 0.3909 0.7762 1\n O O34 1 0.9017 0.9017 0.8181 1\n O O35 1 0.5516 0.1530 0.9364 1\n O O36 1 0.1530 0.5516 0.9364 1\n O O37 1 0.7987 0.3883 0.4707 1\n O O38 1 0.3883 0.7987 0.4707 1\n O O39 1 0.8316 0.8316 0.0546 1\n O O40 1 0.2818 0.2818 0.1227 1\n O O41 1 0.2762 0.7206 0.7331 1\n O O42 1 0.7206 0.2762 0.7331 1\n O O43 1 0.5578 0.9852 0.2311 1\n O O44 1 0.9852 0.5578 0.2311 1\n O O45 1 0.6236 0.6236 0.5726 1\n O O46 1 0.0881 0.0881 0.5717 1\n O O47 1 0.6104 0.2252 0.0070 1\n O O48 1 0.2252 0.6104 0.0070 1\n O O49 1 0.0240 0.4114 0.4259 1\n O O50 1 0.4114 0.0240 0.4259 1\n O O51 1 0.3319 0.3319 0.2499 1\n O O52 1 0.8027 0.8027 0.3256 1\n O O53 1 0.9552 0.3268 0.6451 1\n O O54 1 0.3268 0.9552 0.6451 1\n O O55 1 0.1195 0.7308 0.1594 1\n O O56 1 0.7308 0.1195 0.1594 1\n O O57 1 0.5008 0.5008 0.0393 1\n O O58 1 0.9958 0.9958 0.9665 1\n O O59 1 0.3723 0.7654 0.8434 1\n O O60 1 0.7654 0.3723 0.8434 1\n O O61 1 0.5478 0.1711 0.3512 1\n O O62 1 0.1711 0.5478 0.3512 1\n O O63 1 0.7003 0.7003 0.6748 1\n O O64 1 0.1644 0.1644 0.7512 1\n O O65 1 0.1035 0.4712 0.5710 1\n O O66 1 0.4712 0.1035 0.5710 1\n O O67 1 0.8849 0.2817 0.9892 1\n O O68 1 0.2817 0.8849 0.9892 1\n O O69 1 0.8750 0.8750 0.4266 1\n O O70 1 0.4180 0.4180 0.4131 1\n O O71 1 0.5143 0.9481 0.7723 1\n O O72 1 0.9481 0.5143 0.7723 1\n O O73 1 0.2196 0.7863 0.2613 1\n O O74 1 0.7863 0.2196 0.2613 1\n O O75 1 0.6694 0.6694 0.9440 1\n O O76 1 0.2158 0.2158 0.8793 1\n O O77 1 0.1101 0.7057 0.5259 1\n O O78 1 0.7057 0.1101 0.5259 1\n O O79 1 0.9449 0.3534 0.0588 1\n O O80 1 0.3534 0.9449 0.0588 1\n O O81 1 0.1122 0.1122 0.2198 1\n O O82 1 0.5926 0.5926 0.1864 1\n O O83 1 0.5868 0.0013 0.8519 1\n O O84 1 0.0013 0.5868 0.8519 1\n O O85 1 0.3704 0.7579 0.3481 1\n O O86 1 0.7579 0.3704 0.3481 1\n O O87 1 0.4623 0.4623 0.5460 1\n O O88 1 0.0341 0.0341 0.4612 1\n", + "output": "data_image0\n_chemical_formula_structural Ca9W20O59\n_chemical_formula_sum \"Ca9 W20 O59\"\n_cell_length_a 12.9241\n_cell_length_b 12.9241\n_cell_length_c 17.4929\n_cell_angle_alpha 47.6464\n_cell_angle_beta 47.6464\n_cell_angle_gamma 34.1871\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1661 0.1661 0.3734 1.0000\n Ca Ca2 1.0000 0.6624 0.6624 0.3157 1.0000\n Ca Ca3 1.0000 0.4868 0.4868 0.8494 1.0000\n Ca Ca4 1.0000 0.0396 0.0396 0.7906 1.0000\n Ca Ca5 1.0000 0.2499 0.2499 0.5036 1.0000\n Ca Ca6 1.0000 0.0176 0.0176 0.1451 1.0000\n Ca Ca7 1.0000 0.4725 0.4725 0.2128 1.0000\n Ca Ca8 1.0000 0.8349 0.8349 0.6792 1.0000\n Ca Ca9 1.0000 0.3261 0.3261 0.6360 1.0000\n W W1 1.0000 0.6448 0.1418 0.7981 1.0000\n W W2 1.0000 0.1418 0.6448 0.7981 1.0000\n W W3 1.0000 0.5588 0.0630 0.0834 1.0000\n W W4 1.0000 0.0630 0.5588 0.0834 1.0000\n W W5 1.0000 0.3606 0.8539 0.5735 1.0000\n W W6 1.0000 0.8539 0.3606 0.5735 1.0000\n W W7 1.0000 0.5711 0.0658 0.2890 1.0000\n W W8 1.0000 0.0658 0.5711 0.2890 1.0000\n W W9 1.0000 0.7483 0.2519 0.9993 1.0000\n W W10 1.0000 0.2519 0.7483 0.9993 1.0000\n W W11 1.0000 0.9277 0.4359 0.7115 1.0000\n W W12 1.0000 0.4359 0.9277 0.7115 1.0000\n W W13 1.0000 0.1388 0.6476 0.4256 1.0000\n W W14 1.0000 0.6476 0.1388 0.4256 1.0000\n W W15 1.0000 0.4389 0.9418 0.9171 1.0000\n W W16 1.0000 0.9418 0.4389 0.9171 1.0000\n W W17 1.0000 0.3589 0.8547 0.2035 1.0000\n W W18 1.0000 0.8547 0.3589 0.2035 1.0000\n W W19 1.0000 0.7479 0.2503 0.5012 1.0000\n W W20 1.0000 0.2503 0.7479 0.5012 1.0000\n O O1 1.0000 0.7377 0.1246 0.6580 1.0000\n O O2 1.0000 0.1246 0.7377 0.6580 1.0000\n O O3 1.0000 0.9000 0.5056 0.1551 1.0000\n O O4 1.0000 0.5056 0.9000 0.1551 1.0000\n O O5 1.0000 0.3909 0.3909 0.7762 1.0000\n O O6 1.0000 0.9017 0.9017 0.8181 1.0000\n O O7 1.0000 0.5516 0.1530 0.9364 1.0000\n O O8 1.0000 0.1530 0.5516 0.9364 1.0000\n O O9 1.0000 0.7987 0.3883 0.4707 1.0000\n O O10 1.0000 0.3883 0.7987 0.4707 1.0000\n O O11 1.0000 0.8316 0.8316 0.0546 1.0000\n O O12 1.0000 0.2818 0.2818 0.1227 1.0000\n O O13 1.0000 0.2762 0.7206 0.7331 1.0000\n O O14 1.0000 0.7206 0.2762 0.7331 1.0000\n O O15 1.0000 0.5578 0.9852 0.2311 1.0000\n O O16 1.0000 0.9852 0.5578 0.2311 1.0000\n O O17 1.0000 0.6236 0.6236 0.5726 1.0000\n O O18 1.0000 0.0881 0.0881 0.5717 1.0000\n O O19 1.0000 0.6104 0.2252 0.0070 1.0000\n O O20 1.0000 0.2252 0.6104 0.0070 1.0000\n O O21 1.0000 0.0240 0.4114 0.4259 1.0000\n O O22 1.0000 0.4114 0.0240 0.4259 1.0000\n O O23 1.0000 0.3319 0.3319 0.2499 1.0000\n O O24 1.0000 0.8027 0.8027 0.3256 1.0000\n O O25 1.0000 0.9552 0.3268 0.6451 1.0000\n O O26 1.0000 0.3268 0.9552 0.6451 1.0000\n O O27 1.0000 0.1195 0.7308 0.1594 1.0000\n O O28 1.0000 0.7308 0.1195 0.1594 1.0000\n O O29 1.0000 0.5008 0.5008 0.0393 1.0000\n O O30 1.0000 0.3723 0.7654 0.8434 1.0000\n O O31 1.0000 0.7654 0.3723 0.8434 1.0000\n O O32 1.0000 0.5478 0.1711 0.3512 1.0000\n O O33 1.0000 0.1711 0.5478 0.3512 1.0000\n O O34 1.0000 0.7003 0.7003 0.6748 1.0000\n O O35 1.0000 0.1644 0.1644 0.7512 1.0000\n O O36 1.0000 0.1035 0.4712 0.5710 1.0000\n O O37 1.0000 0.4712 0.1035 0.5710 1.0000\n O O38 1.0000 0.8849 0.2817 0.9892 1.0000\n O O39 1.0000 0.2817 0.8849 0.9892 1.0000\n O O40 1.0000 0.8750 0.8750 0.4266 1.0000\n O O41 1.0000 0.4180 0.4180 0.4131 1.0000\n O O42 1.0000 0.5143 0.9481 0.7723 1.0000\n O O43 1.0000 0.9481 0.5143 0.7723 1.0000\n O O44 1.0000 0.2196 0.7863 0.2613 1.0000\n O O45 1.0000 0.7863 0.2196 0.2613 1.0000\n O O46 1.0000 0.6694 0.6694 0.9440 1.0000\n O O47 1.0000 0.2158 0.2158 0.8793 1.0000\n O O48 1.0000 0.1101 0.7057 0.5259 1.0000\n O O49 1.0000 0.7057 0.1101 0.5259 1.0000\n O O50 1.0000 0.9449 0.3534 0.0588 1.0000\n O O51 1.0000 0.3534 0.9449 0.0588 1.0000\n O O52 1.0000 0.1122 0.1122 0.2198 1.0000\n O O53 1.0000 0.5926 0.5926 0.1864 1.0000\n O O54 1.0000 0.5868 0.0013 0.8519 1.0000\n O O55 1.0000 0.0013 0.5868 0.8519 1.0000\n O O56 1.0000 0.3704 0.7579 0.3481 1.0000\n O O57 1.0000 0.7579 0.3704 0.3481 1.0000\n O O58 1.0000 0.4623 0.4623 0.5460 1.0000\n O O59 1.0000 0.0341 0.0341 0.4612 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaZrP2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5262\n_cell_length_b 9.1684\n_cell_length_c 15.7203\n_cell_angle_alpha 85.9163\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZrP2O9\n_chemical_formula_sum 'Na4 Zr4 P8 O36'\n_cell_volume 794.4637\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2998 0.5953 0.8349 1\n Na Na1 1 0.7998 0.4047 0.6651 1\n Na Na2 1 0.7002 0.4047 0.1651 1\n Na Na3 1 0.2002 0.5953 0.3349 1\n Zr Zr4 1 0.7487 0.7505 0.4803 1\n Zr Zr5 1 0.2487 0.2495 0.0197 1\n Zr Zr6 1 0.2513 0.2495 0.5197 1\n Zr Zr7 1 0.7513 0.7505 0.9803 1\n P P8 1 0.7461 0.0635 0.6046 1\n P P9 1 0.2461 0.9365 0.8954 1\n P P10 1 0.2539 0.9365 0.3954 1\n P P11 1 0.7539 0.0635 0.1046 1\n P P12 1 0.2464 0.5984 0.6035 1\n P P13 1 0.7464 0.4016 0.8965 1\n P P14 1 0.7536 0.4016 0.3965 1\n P P15 1 0.2536 0.5984 0.1035 1\n O O16 1 0.7519 0.9524 0.5378 1\n O O17 1 0.2519 0.0476 0.9622 1\n O O18 1 0.2481 0.0476 0.4622 1\n O O19 1 0.7481 0.9524 0.0378 1\n O O20 1 0.9610 0.1684 0.6032 1\n O O21 1 0.4610 0.8316 0.8968 1\n O O22 1 0.0390 0.8316 0.3968 1\n O O23 1 0.5390 0.1684 0.1032 1\n O O24 1 0.5092 0.1482 0.6088 1\n O O25 1 0.0092 0.8518 0.8912 1\n O O26 1 0.4908 0.8518 0.3912 1\n O O27 1 0.9908 0.1482 0.1088 1\n O O28 1 0.0083 0.6656 0.5635 1\n O O29 1 0.5083 0.3344 0.9365 1\n O O30 1 0.9917 0.3344 0.4365 1\n O O31 1 0.4917 0.6656 0.0635 1\n O O32 1 0.7755 0.5702 0.4081 1\n O O33 1 0.2755 0.4298 0.0919 1\n O O34 1 0.2245 0.4298 0.5919 1\n O O35 1 0.7245 0.5702 0.9081 1\n O O36 1 0.4632 0.6560 0.5463 1\n O O37 1 0.9632 0.3440 0.9537 1\n O O38 1 0.5368 0.3440 0.4537 1\n O O39 1 0.0368 0.6560 0.0463 1\n O O40 1 0.7799 0.9706 0.7015 1\n O O41 1 0.2799 0.0294 0.7985 1\n O O42 1 0.2201 0.0294 0.2985 1\n O O43 1 0.7201 0.9706 0.2015 1\n O O44 1 0.7759 0.3746 0.8046 1\n O O45 1 0.2759 0.6254 0.6954 1\n O O46 1 0.2241 0.6254 0.1954 1\n O O47 1 0.7241 0.3746 0.3046 1\n O O48 1 0.7099 0.8296 0.7013 1\n O O49 1 0.2099 0.1704 0.7987 1\n O O50 1 0.2901 0.1704 0.2987 1\n O O51 1 0.7901 0.8296 0.2013 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Zr4P8O35\n_chemical_formula_sum \"Na4 Zr4 P8 O35\"\n_cell_length_a 5.5262\n_cell_length_b 9.1684\n_cell_length_c 15.7203\n_cell_angle_alpha 85.9163\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2998 0.5953 0.8349 1.0000\n Na Na2 1.0000 0.7998 0.4047 0.6651 1.0000\n Na Na3 1.0000 0.7002 0.4047 0.1651 1.0000\n Na Na4 1.0000 0.2002 0.5953 0.3349 1.0000\n Zr Zr1 1.0000 0.7487 0.7505 0.4803 1.0000\n Zr Zr2 1.0000 0.2487 0.2495 0.0197 1.0000\n Zr Zr3 1.0000 0.2513 0.2495 0.5197 1.0000\n Zr Zr4 1.0000 0.7513 0.7505 0.9803 1.0000\n P P1 1.0000 0.7461 0.0635 0.6046 1.0000\n P P2 1.0000 0.2461 0.9365 0.8954 1.0000\n P P3 1.0000 0.2539 0.9365 0.3954 1.0000\n P P4 1.0000 0.7539 0.0635 0.1046 1.0000\n P P5 1.0000 0.2464 0.5984 0.6035 1.0000\n P P6 1.0000 0.7464 0.4016 0.8965 1.0000\n P P7 1.0000 0.7536 0.4016 0.3965 1.0000\n P P8 1.0000 0.2536 0.5984 0.1035 1.0000\n O O1 1.0000 0.7519 0.9524 0.5378 1.0000\n O O2 1.0000 0.2519 0.0476 0.9622 1.0000\n O O3 1.0000 0.2481 0.0476 0.4622 1.0000\n O O4 1.0000 0.7481 0.9524 0.0378 1.0000\n O O5 1.0000 0.9610 0.1684 0.6032 1.0000\n O O6 1.0000 0.4610 0.8316 0.8968 1.0000\n O O7 1.0000 0.0390 0.8316 0.3968 1.0000\n O O8 1.0000 0.5390 0.1684 0.1032 1.0000\n O O9 1.0000 0.5092 0.1482 0.6088 1.0000\n O O10 1.0000 0.0092 0.8518 0.8912 1.0000\n O O11 1.0000 0.4908 0.8518 0.3912 1.0000\n O O12 1.0000 0.9908 0.1482 0.1088 1.0000\n O O13 1.0000 0.5083 0.3344 0.9365 1.0000\n O O14 1.0000 0.9917 0.3344 0.4365 1.0000\n O O15 1.0000 0.4917 0.6656 0.0635 1.0000\n O O16 1.0000 0.7755 0.5702 0.4081 1.0000\n O O17 1.0000 0.2755 0.4298 0.0919 1.0000\n O O18 1.0000 0.2245 0.4298 0.5919 1.0000\n O O19 1.0000 0.7245 0.5702 0.9081 1.0000\n O O20 1.0000 0.4632 0.6560 0.5463 1.0000\n O O21 1.0000 0.9632 0.3440 0.9537 1.0000\n O O22 1.0000 0.5368 0.3440 0.4537 1.0000\n O O23 1.0000 0.0368 0.6560 0.0463 1.0000\n O O24 1.0000 0.7799 0.9706 0.7015 1.0000\n O O25 1.0000 0.2799 0.0294 0.7985 1.0000\n O O26 1.0000 0.2201 0.0294 0.2985 1.0000\n O O27 1.0000 0.7201 0.9706 0.2015 1.0000\n O O28 1.0000 0.7759 0.3746 0.8046 1.0000\n O O29 1.0000 0.2759 0.6254 0.6954 1.0000\n O O30 1.0000 0.2241 0.6254 0.1954 1.0000\n O O31 1.0000 0.7241 0.3746 0.3046 1.0000\n O O32 1.0000 0.7099 0.8296 0.7013 1.0000\n O O33 1.0000 0.2099 0.1704 0.7987 1.0000\n O O34 1.0000 0.2901 0.1704 0.2987 1.0000\n O O35 1.0000 0.7901 0.8296 0.2013 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NiC4Br3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5195\n_cell_length_b 9.3323\n_cell_length_c 9.5190\n_cell_angle_alpha 62.8291\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiC4Br3N\n_chemical_formula_sum 'Ni2 C8 Br6 N2'\n_cell_volume 515.2402\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5070 0.9980 0.0017 1\n Ni Ni1 1 0.0070 0.0020 0.9983 1\n C C2 1 0.4058 0.7322 0.5443 1\n C C3 1 0.9058 0.2678 0.4557 1\n C C4 1 0.9633 0.6500 0.6844 1\n C C5 1 0.8970 0.7746 0.6986 1\n C C6 1 0.9742 0.5012 0.7088 1\n C C7 1 0.4633 0.3500 0.3156 1\n C C8 1 0.3970 0.2254 0.3014 1\n C C9 1 0.4742 0.4988 0.2912 1\n Br Br10 1 0.2599 0.1999 0.9233 1\n Br Br11 1 0.2920 0.8332 0.3519 1\n Br Br12 1 0.2560 0.8555 0.9434 1\n Br Br13 1 0.7599 0.8001 0.0767 1\n Br Br14 1 0.7920 0.1668 0.6481 1\n Br Br15 1 0.7560 0.1445 0.0566 1\n N N16 1 0.4777 0.6659 0.6709 1\n N N17 1 0.9777 0.3341 0.3291 1\n", + "output": "data_image0\n_chemical_formula_structural Ni2C7Br6N2\n_chemical_formula_sum \"Ni2 C7 Br6 N2\"\n_cell_length_a 6.5195\n_cell_length_b 9.3323\n_cell_length_c 9.5190\n_cell_angle_alpha 62.8291\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5070 0.9980 0.0017 1.0000\n Ni Ni2 1.0000 0.0070 0.0020 0.9983 1.0000\n C C1 1.0000 0.9058 0.2678 0.4557 1.0000\n C C2 1.0000 0.9633 0.6500 0.6844 1.0000\n C C3 1.0000 0.8970 0.7746 0.6986 1.0000\n C C4 1.0000 0.9742 0.5012 0.7088 1.0000\n C C5 1.0000 0.4633 0.3500 0.3156 1.0000\n C C6 1.0000 0.3970 0.2254 0.3014 1.0000\n C C7 1.0000 0.4742 0.4988 0.2912 1.0000\n Br Br1 1.0000 0.2599 0.1999 0.9233 1.0000\n Br Br2 1.0000 0.2920 0.8332 0.3519 1.0000\n Br Br3 1.0000 0.2560 0.8555 0.9434 1.0000\n Br Br4 1.0000 0.7599 0.8001 0.0767 1.0000\n Br Br5 1.0000 0.7920 0.1668 0.6481 1.0000\n Br Br6 1.0000 0.7560 0.1445 0.0566 1.0000\n N N1 1.0000 0.4777 0.6659 0.6709 1.0000\n N N2 1.0000 0.9777 0.3341 0.3291 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg2Cu2CO11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6874\n_cell_length_b 7.6874\n_cell_length_c 7.1508\n_cell_angle_alpha 87.0313\n_cell_angle_beta 87.0313\n_cell_angle_gamma 91.6601\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu2CO11\n_chemical_formula_sum 'Mg4 Cu4 C2 O22'\n_cell_volume 421.2405\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1797 0.4830 0.2924 1\n Mg Mg1 1 0.5170 0.8203 0.2076 1\n Mg Mg2 1 0.8203 0.5170 0.7076 1\n Mg Mg3 1 0.4830 0.1797 0.7924 1\n Cu Cu4 1 0.1013 0.7883 0.5387 1\n Cu Cu5 1 0.2117 0.8987 0.9613 1\n Cu Cu6 1 0.8987 0.2117 0.4613 1\n Cu Cu7 1 0.7883 0.1013 0.0387 1\n C C8 1 0.5680 0.4320 0.2500 1\n C C9 1 0.4320 0.5680 0.7500 1\n O O10 1 0.4045 0.3841 0.2676 1\n O O11 1 0.6159 0.5955 0.2324 1\n O O12 1 0.5955 0.6159 0.7324 1\n O O13 1 0.3841 0.4045 0.7676 1\n O O14 1 0.6848 0.3152 0.2500 1\n O O15 1 0.3152 0.6848 0.7500 1\n O O16 1 0.2226 0.7218 0.1581 1\n O O17 1 0.2782 0.7774 0.3419 1\n O O18 1 0.7774 0.2782 0.8419 1\n O O19 1 0.7218 0.2226 0.6581 1\n O O20 1 0.8461 0.9774 0.4075 1\n O O21 1 0.0226 0.1539 0.0925 1\n O O22 1 0.1539 0.0226 0.5925 1\n O O23 1 0.9774 0.8461 0.9075 1\n O O24 1 0.9724 0.5841 0.4513 1\n O O25 1 0.4159 0.0276 0.0487 1\n O O26 1 0.0276 0.4159 0.5487 1\n O O27 1 0.5841 0.9724 0.9513 1\n O O28 1 0.0374 0.2624 0.2344 1\n O O29 1 0.7376 0.9626 0.2656 1\n O O30 1 0.9626 0.7376 0.7656 1\n O O31 1 0.2624 0.0374 0.7344 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Cu3C2O22\n_chemical_formula_sum \"Mg4 Cu3 C2 O22\"\n_cell_length_a 7.6874\n_cell_length_b 7.6874\n_cell_length_c 7.1508\n_cell_angle_alpha 87.0313\n_cell_angle_beta 87.0313\n_cell_angle_gamma 91.6601\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1797 0.4830 0.2924 1.0000\n Mg Mg2 1.0000 0.5170 0.8203 0.2076 1.0000\n Mg Mg3 1.0000 0.8203 0.5170 0.7076 1.0000\n Mg Mg4 1.0000 0.4830 0.1797 0.7924 1.0000\n Cu Cu1 1.0000 0.1013 0.7883 0.5387 1.0000\n Cu Cu2 1.0000 0.2117 0.8987 0.9613 1.0000\n Cu Cu3 1.0000 0.8987 0.2117 0.4613 1.0000\n C C1 1.0000 0.5680 0.4320 0.2500 1.0000\n C C2 1.0000 0.4320 0.5680 0.7500 1.0000\n O O1 1.0000 0.4045 0.3841 0.2676 1.0000\n O O2 1.0000 0.6159 0.5955 0.2324 1.0000\n O O3 1.0000 0.5955 0.6159 0.7324 1.0000\n O O4 1.0000 0.3841 0.4045 0.7676 1.0000\n O O5 1.0000 0.6848 0.3152 0.2500 1.0000\n O O6 1.0000 0.3152 0.6848 0.7500 1.0000\n O O7 1.0000 0.2226 0.7218 0.1581 1.0000\n O O8 1.0000 0.2782 0.7774 0.3419 1.0000\n O O9 1.0000 0.7774 0.2782 0.8419 1.0000\n O O10 1.0000 0.7218 0.2226 0.6581 1.0000\n O O11 1.0000 0.8461 0.9774 0.4075 1.0000\n O O12 1.0000 0.0226 0.1539 0.0925 1.0000\n O O13 1.0000 0.1539 0.0226 0.5925 1.0000\n O O14 1.0000 0.9774 0.8461 0.9075 1.0000\n O O15 1.0000 0.9724 0.5841 0.4513 1.0000\n O O16 1.0000 0.4159 0.0276 0.0487 1.0000\n O O17 1.0000 0.0276 0.4159 0.5487 1.0000\n O O18 1.0000 0.5841 0.9724 0.9513 1.0000\n O O19 1.0000 0.0374 0.2624 0.2344 1.0000\n O O20 1.0000 0.7376 0.9626 0.2656 1.0000\n O O21 1.0000 0.9626 0.7376 0.7656 1.0000\n O O22 1.0000 0.2624 0.0374 0.7344 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nb3(Cl3O4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2578\n_cell_length_b 11.7613\n_cell_length_c 11.9883\n_cell_angle_alpha 88.3514\n_cell_angle_beta 115.8464\n_cell_angle_gamma 116.5764\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3(Cl3O4)2\n_chemical_formula_sum 'Nb6 Cl12 O16'\n_cell_volume 1250.0346\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.9975 0.8621 0.1353 1\n Nb Nb1 1 0.2870 0.1210 0.1181 1\n Nb Nb2 1 0.0044 0.1310 0.1303 1\n Nb Nb3 1 0.7104 0.8769 0.8793 1\n Nb Nb4 1 0.9952 0.8706 0.8711 1\n Nb Nb5 1 0.0012 0.1401 0.8669 1\n Cl Cl6 1 0.4435 0.0515 0.4716 1\n Cl Cl7 1 0.4472 0.4256 0.4264 1\n Cl Cl8 1 0.0744 0.0422 0.4687 1\n Cl Cl9 1 0.5618 0.5385 0.9559 1\n Cl Cl10 1 0.5546 0.5696 0.5753 1\n Cl Cl11 1 0.9103 0.5158 0.9457 1\n Cl Cl12 1 0.5576 0.9538 0.5336 1\n Cl Cl13 1 0.5614 0.9257 0.9335 1\n Cl Cl14 1 0.0810 0.4821 0.0493 1\n Cl Cl15 1 0.4419 0.4678 0.0478 1\n Cl Cl16 1 0.4317 0.0668 0.0613 1\n Cl Cl17 1 0.9263 0.9576 0.5331 1\n O O18 1 0.9970 0.7559 0.2387 1\n O O19 1 0.4427 0.2449 0.2427 1\n O O20 1 0.0100 0.2353 0.2338 1\n O O21 1 0.5597 0.7528 0.7526 1\n O O22 1 0.9901 0.7665 0.7677 1\n O O23 1 0.0010 0.2466 0.7637 1\n O O24 1 0.5110 0.2526 0.7422 1\n O O25 1 0.5030 0.7406 0.2496 1\n O O26 1 0.1574 0.0570 0.2141 1\n O O27 1 0.8401 0.7826 0.9435 1\n O O28 1 0.8651 0.1096 0.9453 1\n O O29 1 0.1356 0.0601 0.8923 1\n O O30 1 0.8430 0.9448 0.7866 1\n O O31 1 0.1594 0.2188 0.0579 1\n O O32 1 0.1334 0.8912 0.0560 1\n O O33 1 0.8642 0.9419 0.1101 1\n", + "output": "data_image0\n_chemical_formula_structural Nb6Cl11O16\n_chemical_formula_sum \"Nb6 Cl11 O16\"\n_cell_length_a 11.2578\n_cell_length_b 11.7613\n_cell_length_c 11.9883\n_cell_angle_alpha 88.3514\n_cell_angle_beta 115.8464\n_cell_angle_gamma 116.5764\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.9975 0.8621 0.1353 1.0000\n Nb Nb2 1.0000 0.2870 0.1210 0.1181 1.0000\n Nb Nb3 1.0000 0.0044 0.1310 0.1303 1.0000\n Nb Nb4 1.0000 0.7104 0.8769 0.8793 1.0000\n Nb Nb5 1.0000 0.9952 0.8706 0.8711 1.0000\n Nb Nb6 1.0000 0.0012 0.1401 0.8669 1.0000\n Cl Cl1 1.0000 0.4435 0.0515 0.4716 1.0000\n Cl Cl2 1.0000 0.4472 0.4256 0.4264 1.0000\n Cl Cl3 1.0000 0.0744 0.0422 0.4687 1.0000\n Cl Cl4 1.0000 0.5546 0.5696 0.5753 1.0000\n Cl Cl5 1.0000 0.9103 0.5158 0.9457 1.0000\n Cl Cl6 1.0000 0.5576 0.9538 0.5336 1.0000\n Cl Cl7 1.0000 0.5614 0.9257 0.9335 1.0000\n Cl Cl8 1.0000 0.0810 0.4821 0.0493 1.0000\n Cl Cl9 1.0000 0.4419 0.4678 0.0478 1.0000\n Cl Cl10 1.0000 0.4317 0.0668 0.0613 1.0000\n Cl Cl11 1.0000 0.9263 0.9576 0.5331 1.0000\n O O1 1.0000 0.9970 0.7559 0.2387 1.0000\n O O2 1.0000 0.4427 0.2449 0.2427 1.0000\n O O3 1.0000 0.0100 0.2353 0.2338 1.0000\n O O4 1.0000 0.5597 0.7528 0.7526 1.0000\n O O5 1.0000 0.9901 0.7665 0.7677 1.0000\n O O6 1.0000 0.0010 0.2466 0.7637 1.0000\n O O7 1.0000 0.5110 0.2526 0.7422 1.0000\n O O8 1.0000 0.5030 0.7406 0.2496 1.0000\n O O9 1.0000 0.1574 0.0570 0.2141 1.0000\n O O10 1.0000 0.8401 0.7826 0.9435 1.0000\n O O11 1.0000 0.8651 0.1096 0.9453 1.0000\n O O12 1.0000 0.1356 0.0601 0.8923 1.0000\n O O13 1.0000 0.8430 0.9448 0.7866 1.0000\n O O14 1.0000 0.1594 0.2188 0.0579 1.0000\n O O15 1.0000 0.1334 0.8912 0.0560 1.0000\n O O16 1.0000 0.8642 0.9419 0.1101 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 71 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4P4O17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1842\n_cell_length_b 12.1842\n_cell_length_c 13.9720\n_cell_angle_alpha 62.2458\n_cell_angle_beta 117.7542\n_cell_angle_gamma 95.6954\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4P4O17\n_chemical_formula_sum 'Li16 P16 O68'\n_cell_volume 1605.9746\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8155 0.4263 0.6187 1\n Li Li1 1 0.4263 0.8155 0.8813 1\n Li Li2 1 0.1845 0.5737 0.3813 1\n Li Li3 1 0.5737 0.1845 0.1187 1\n Li Li4 1 0.1993 0.5521 0.8158 1\n Li Li5 1 0.5521 0.1993 0.6842 1\n Li Li6 1 0.8007 0.4479 0.1842 1\n Li Li7 1 0.4479 0.8007 0.3158 1\n Li Li8 1 0.6730 0.6802 0.9799 1\n Li Li9 1 0.6802 0.6730 0.5201 1\n Li Li10 1 0.3270 0.3198 0.0201 1\n Li Li11 1 0.3198 0.3270 0.4799 1\n Li Li12 1 0.1891 0.6024 0.5816 1\n Li Li13 1 0.6024 0.1891 0.9184 1\n Li Li14 1 0.8109 0.3976 0.4184 1\n Li Li15 1 0.3976 0.8109 0.0816 1\n P P16 1 0.8920 0.6857 0.2239 1\n P P17 1 0.6857 0.8920 0.2761 1\n P P18 1 0.1080 0.3143 0.7761 1\n P P19 1 0.3143 0.1080 0.7239 1\n P P20 1 0.8870 0.6748 0.4402 1\n P P21 1 0.6748 0.8870 0.0598 1\n P P22 1 0.1130 0.3252 0.5598 1\n P P23 1 0.3252 0.1130 0.9402 1\n P P24 1 0.6351 0.4290 0.7268 1\n P P25 1 0.4290 0.6351 0.7732 1\n P P26 1 0.3649 0.5710 0.2732 1\n P P27 1 0.5710 0.3649 0.2268 1\n P P28 1 0.6421 0.4271 0.9397 1\n P P29 1 0.4271 0.6421 0.5603 1\n P P30 1 0.3579 0.5729 0.0603 1\n P P31 1 0.5729 0.3579 0.4397 1\n O O32 1 0.1517 0.0222 0.1797 1\n O O33 1 0.0222 0.1517 0.3203 1\n O O34 1 0.8483 0.9778 0.8203 1\n O O35 1 0.9778 0.8483 0.6797 1\n O O36 1 0.7674 0.8009 0.8602 1\n O O37 1 0.8009 0.7674 0.6398 1\n O O38 1 0.2326 0.1991 0.1398 1\n O O39 1 0.1991 0.2326 0.3602 1\n O O40 1 0.7785 0.0614 0.5618 1\n O O41 1 0.0614 0.7785 0.9382 1\n O O42 1 0.2215 0.9386 0.4382 1\n O O43 1 0.9386 0.2215 0.0618 1\n O O44 1 0.8657 0.0552 0.5432 1\n O O45 1 0.0552 0.8657 0.9568 1\n O O46 1 0.1343 0.9448 0.4568 1\n O O47 1 0.9448 0.1343 0.0432 1\n O O48 1 0.9030 0.7872 0.6287 1\n O O49 1 0.7872 0.9030 0.8713 1\n O O50 1 0.0970 0.2128 0.3713 1\n O O51 1 0.2128 0.0970 0.1287 1\n O O52 1 0.6860 0.0291 0.2293 1\n O O53 1 0.0291 0.6860 0.2707 1\n O O54 1 0.3140 0.9709 0.7707 1\n O O55 1 0.9709 0.3140 0.7293 1\n O O56 1 0.8251 0.6135 0.1553 1\n O O57 1 0.6135 0.8251 0.3447 1\n O O58 1 0.1749 0.3865 0.8447 1\n O O59 1 0.3865 0.1749 0.6553 1\n O O60 1 0.8545 0.6340 0.3348 1\n O O61 1 0.6340 0.8545 0.1652 1\n O O62 1 0.1455 0.3660 0.6652 1\n O O63 1 0.3660 0.1455 0.8348 1\n O O64 1 0.8234 0.8309 0.1393 1\n O O65 1 0.8309 0.8234 0.3607 1\n O O66 1 0.1766 0.1691 0.8607 1\n O O67 1 0.1691 0.1766 0.6393 1\n O O68 1 0.8113 0.6027 0.5026 1\n O O69 1 0.6027 0.8113 0.9974 1\n O O70 1 0.1887 0.3973 0.4974 1\n O O71 1 0.3973 0.1887 0.0026 1\n O O72 1 0.0248 0.6637 0.5159 1\n O O73 1 0.6637 0.0248 0.9841 1\n O O74 1 0.9752 0.3363 0.4841 1\n O O75 1 0.3363 0.9752 0.0159 1\n O O76 1 0.7060 0.4895 0.6569 1\n O O77 1 0.4895 0.7060 0.8431 1\n O O78 1 0.2940 0.5105 0.3431 1\n O O79 1 0.5105 0.2940 0.1569 1\n O O80 1 0.6287 0.2906 0.7752 1\n O O81 1 0.2906 0.6287 0.7248 1\n O O82 1 0.3713 0.7094 0.2248 1\n O O83 1 0.7094 0.3713 0.2752 1\n O O84 1 0.4903 0.4959 0.6441 1\n O O85 1 0.4959 0.4903 0.8559 1\n O O86 1 0.5097 0.5041 0.3559 1\n O O87 1 0.5041 0.5097 0.1441 1\n O O88 1 0.6410 0.2885 0.0015 1\n O O89 1 0.2885 0.6410 0.4985 1\n O O90 1 0.3590 0.7115 0.9985 1\n O O91 1 0.7115 0.3590 0.5015 1\n O O92 1 0.2851 0.5085 0.9860 1\n O O93 1 0.5085 0.2851 0.5140 1\n O O94 1 0.7149 0.4915 0.0140 1\n O O95 1 0.4915 0.7149 0.4860 1\n O O96 1 0.4637 0.6884 0.6620 1\n O O97 1 0.6884 0.4637 0.8380 1\n O O98 1 0.5363 0.3116 0.3380 1\n O O99 1 0.3116 0.5363 0.1620 1\n", + "output": "data_image0\n_chemical_formula_structural Li16P16O67\n_chemical_formula_sum \"Li16 P16 O67\"\n_cell_length_a 12.1842\n_cell_length_b 12.1842\n_cell_length_c 13.9720\n_cell_angle_alpha 62.2458\n_cell_angle_beta 117.7542\n_cell_angle_gamma 95.6954\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8155 0.4263 0.6187 1.0000\n Li Li2 1.0000 0.4263 0.8155 0.8813 1.0000\n Li Li3 1.0000 0.1845 0.5737 0.3813 1.0000\n Li Li4 1.0000 0.5737 0.1845 0.1187 1.0000\n Li Li5 1.0000 0.1993 0.5521 0.8158 1.0000\n Li Li6 1.0000 0.5521 0.1993 0.6842 1.0000\n Li Li7 1.0000 0.8007 0.4479 0.1842 1.0000\n Li Li8 1.0000 0.4479 0.8007 0.3158 1.0000\n Li Li9 1.0000 0.6730 0.6802 0.9799 1.0000\n Li Li10 1.0000 0.6802 0.6730 0.5201 1.0000\n Li Li11 1.0000 0.3270 0.3198 0.0201 1.0000\n Li Li12 1.0000 0.3198 0.3270 0.4799 1.0000\n Li Li13 1.0000 0.1891 0.6024 0.5816 1.0000\n Li Li14 1.0000 0.6024 0.1891 0.9184 1.0000\n Li Li15 1.0000 0.8109 0.3976 0.4184 1.0000\n Li Li16 1.0000 0.3976 0.8109 0.0816 1.0000\n P P1 1.0000 0.8920 0.6857 0.2239 1.0000\n P P2 1.0000 0.6857 0.8920 0.2761 1.0000\n P P3 1.0000 0.1080 0.3143 0.7761 1.0000\n P P4 1.0000 0.3143 0.1080 0.7239 1.0000\n P P5 1.0000 0.8870 0.6748 0.4402 1.0000\n P P6 1.0000 0.6748 0.8870 0.0598 1.0000\n P P7 1.0000 0.1130 0.3252 0.5598 1.0000\n P P8 1.0000 0.3252 0.1130 0.9402 1.0000\n P P9 1.0000 0.6351 0.4290 0.7268 1.0000\n P P10 1.0000 0.4290 0.6351 0.7732 1.0000\n P P11 1.0000 0.3649 0.5710 0.2732 1.0000\n P P12 1.0000 0.5710 0.3649 0.2268 1.0000\n P P13 1.0000 0.6421 0.4271 0.9397 1.0000\n P P14 1.0000 0.4271 0.6421 0.5603 1.0000\n P P15 1.0000 0.3579 0.5729 0.0603 1.0000\n P P16 1.0000 0.5729 0.3579 0.4397 1.0000\n O O1 1.0000 0.1517 0.0222 0.1797 1.0000\n O O2 1.0000 0.0222 0.1517 0.3203 1.0000\n O O3 1.0000 0.8483 0.9778 0.8203 1.0000\n O O4 1.0000 0.9778 0.8483 0.6797 1.0000\n O O5 1.0000 0.7674 0.8009 0.8602 1.0000\n O O6 1.0000 0.8009 0.7674 0.6398 1.0000\n O O7 1.0000 0.2326 0.1991 0.1398 1.0000\n O O8 1.0000 0.1991 0.2326 0.3602 1.0000\n O O9 1.0000 0.7785 0.0614 0.5618 1.0000\n O O10 1.0000 0.0614 0.7785 0.9382 1.0000\n O O11 1.0000 0.2215 0.9386 0.4382 1.0000\n O O12 1.0000 0.9386 0.2215 0.0618 1.0000\n O O13 1.0000 0.8657 0.0552 0.5432 1.0000\n O O14 1.0000 0.0552 0.8657 0.9568 1.0000\n O O15 1.0000 0.1343 0.9448 0.4568 1.0000\n O O16 1.0000 0.9448 0.1343 0.0432 1.0000\n O O17 1.0000 0.9030 0.7872 0.6287 1.0000\n O O18 1.0000 0.7872 0.9030 0.8713 1.0000\n O O19 1.0000 0.0970 0.2128 0.3713 1.0000\n O O20 1.0000 0.2128 0.0970 0.1287 1.0000\n O O21 1.0000 0.6860 0.0291 0.2293 1.0000\n O O22 1.0000 0.0291 0.6860 0.2707 1.0000\n O O23 1.0000 0.3140 0.9709 0.7707 1.0000\n O O24 1.0000 0.9709 0.3140 0.7293 1.0000\n O O25 1.0000 0.8251 0.6135 0.1553 1.0000\n O O26 1.0000 0.6135 0.8251 0.3447 1.0000\n O O27 1.0000 0.1749 0.3865 0.8447 1.0000\n O O28 1.0000 0.3865 0.1749 0.6553 1.0000\n O O29 1.0000 0.8545 0.6340 0.3348 1.0000\n O O30 1.0000 0.6340 0.8545 0.1652 1.0000\n O O31 1.0000 0.1455 0.3660 0.6652 1.0000\n O O32 1.0000 0.3660 0.1455 0.8348 1.0000\n O O33 1.0000 0.8234 0.8309 0.1393 1.0000\n O O34 1.0000 0.8309 0.8234 0.3607 1.0000\n O O35 1.0000 0.1766 0.1691 0.8607 1.0000\n O O36 1.0000 0.1691 0.1766 0.6393 1.0000\n O O37 1.0000 0.8113 0.6027 0.5026 1.0000\n O O38 1.0000 0.6027 0.8113 0.9974 1.0000\n O O39 1.0000 0.1887 0.3973 0.4974 1.0000\n O O40 1.0000 0.0248 0.6637 0.5159 1.0000\n O O41 1.0000 0.6637 0.0248 0.9841 1.0000\n O O42 1.0000 0.9752 0.3363 0.4841 1.0000\n O O43 1.0000 0.3363 0.9752 0.0159 1.0000\n O O44 1.0000 0.7060 0.4895 0.6569 1.0000\n O O45 1.0000 0.4895 0.7060 0.8431 1.0000\n O O46 1.0000 0.2940 0.5105 0.3431 1.0000\n O O47 1.0000 0.5105 0.2940 0.1569 1.0000\n O O48 1.0000 0.6287 0.2906 0.7752 1.0000\n O O49 1.0000 0.2906 0.6287 0.7248 1.0000\n O O50 1.0000 0.3713 0.7094 0.2248 1.0000\n O O51 1.0000 0.7094 0.3713 0.2752 1.0000\n O O52 1.0000 0.4903 0.4959 0.6441 1.0000\n O O53 1.0000 0.4959 0.4903 0.8559 1.0000\n O O54 1.0000 0.5097 0.5041 0.3559 1.0000\n O O55 1.0000 0.5041 0.5097 0.1441 1.0000\n O O56 1.0000 0.6410 0.2885 0.0015 1.0000\n O O57 1.0000 0.2885 0.6410 0.4985 1.0000\n O O58 1.0000 0.3590 0.7115 0.9985 1.0000\n O O59 1.0000 0.7115 0.3590 0.5015 1.0000\n O O60 1.0000 0.2851 0.5085 0.9860 1.0000\n O O61 1.0000 0.5085 0.2851 0.5140 1.0000\n O O62 1.0000 0.7149 0.4915 0.0140 1.0000\n O O63 1.0000 0.4915 0.7149 0.4860 1.0000\n O O64 1.0000 0.4637 0.6884 0.6620 1.0000\n O O65 1.0000 0.6884 0.4637 0.8380 1.0000\n O O66 1.0000 0.5363 0.3116 0.3380 1.0000\n O O67 1.0000 0.3116 0.5363 0.1620 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H4C(N2O)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6491\n_cell_length_b 12.6950\n_cell_length_c 9.4536\n_cell_angle_alpha 88.6535\n_cell_angle_beta 54.1943\n_cell_angle_gamma 37.1523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4C(N2O)2\n_chemical_formula_sum 'H16 C4 N16 O8'\n_cell_volume 393.1921\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0907 0.0317 0.1120 1\n H H1 1 0.7655 0.1120 0.0317 1\n H H2 1 0.1380 0.4845 0.1593 1\n H H3 1 0.2183 0.1593 0.4845 1\n H H4 1 0.7994 0.3147 0.2317 1\n H H5 1 0.6542 0.2317 0.3147 1\n H H6 1 0.0183 0.5958 0.4506 1\n H H7 1 0.9353 0.4506 0.5958 1\n H H8 1 0.6995 0.5674 0.1986 1\n H H9 1 0.5344 0.1986 0.5674 1\n H H10 1 0.0514 0.7156 0.5505 1\n H H11 1 0.6826 0.5505 0.7156 1\n H H12 1 0.9077 0.4846 0.0658 1\n H H13 1 0.5419 0.0658 0.4846 1\n H H14 1 0.1842 0.7081 0.3423 1\n H H15 1 0.7654 0.3423 0.7081 1\n C C16 1 0.0241 0.2415 0.0791 1\n C C17 1 0.6553 0.0791 0.2415 1\n C C18 1 0.1709 0.5947 0.2259 1\n C C19 1 0.0085 0.2259 0.5947 1\n N N20 1 0.9595 0.2005 0.1546 1\n N N21 1 0.6854 0.1546 0.2005 1\n N N22 1 0.0954 0.5646 0.2905 1\n N N23 1 0.0495 0.2905 0.5646 1\n N N24 1 0.8726 0.4392 0.1084 1\n N N25 1 0.5798 0.1084 0.4392 1\n N N26 1 0.1416 0.6702 0.3774 1\n N N27 1 0.8108 0.3774 0.6702 1\n N N28 1 0.2515 0.0610 0.9743 1\n N N29 1 0.7132 0.9743 0.0610 1\n N N30 1 0.2757 0.5368 0.9985 1\n N N31 1 0.1890 0.9985 0.5368 1\n N N32 1 0.3010 0.1168 0.9406 1\n N N33 1 0.6416 0.9406 0.1168 1\n N N34 1 0.3094 0.6084 0.9490 1\n N N35 1 0.1332 0.9490 0.6084 1\n O O36 1 0.1541 0.3279 0.9929 1\n O O37 1 0.5252 0.9929 0.3279 1\n O O38 1 0.2571 0.7248 0.0959 1\n O O39 1 0.9221 0.0959 0.7248 1\n O O40 1 0.5017 0.9505 0.8589 1\n O O41 1 0.6890 0.8589 0.9505 1\n O O42 1 0.3911 0.5610 0.7483 1\n O O43 1 0.2995 0.7483 0.5610 1\n", + "output": "data_image0\n_chemical_formula_structural H15C4N16O8\n_chemical_formula_sum \"H15 C4 N16 O8\"\n_cell_length_a 15.6491\n_cell_length_b 12.6950\n_cell_length_c 9.4536\n_cell_angle_alpha 88.6535\n_cell_angle_beta 54.1943\n_cell_angle_gamma 37.1523\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0908 0.0317 0.1120 1.0000\n H H2 1.0000 0.7655 0.1120 0.0317 1.0000\n H H3 1.0000 0.1380 0.4845 0.1593 1.0000\n H H4 1.0000 0.2183 0.1593 0.4845 1.0000\n H H5 1.0000 0.7994 0.3147 0.2317 1.0000\n H H6 1.0000 0.0183 0.5958 0.4506 1.0000\n H H7 1.0000 0.9353 0.4506 0.5958 1.0000\n H H8 1.0000 0.6995 0.5674 0.1986 1.0000\n H H9 1.0000 0.5344 0.1986 0.5674 1.0000\n H H10 1.0000 0.0514 0.7156 0.5505 1.0000\n H H11 1.0000 0.6826 0.5505 0.7156 1.0000\n H H12 1.0000 0.9077 0.4846 0.0658 1.0000\n H H13 1.0000 0.5419 0.0658 0.4846 1.0000\n H H14 1.0000 0.1842 0.7081 0.3423 1.0000\n H H15 1.0000 0.7654 0.3423 0.7081 1.0000\n C C1 1.0000 0.0241 0.2415 0.0791 1.0000\n C C2 1.0000 0.6553 0.0791 0.2415 1.0000\n C C3 1.0000 0.1709 0.5947 0.2259 1.0000\n C C4 1.0000 0.0085 0.2259 0.5947 1.0000\n N N1 1.0000 0.9595 0.2005 0.1546 1.0000\n N N2 1.0000 0.6854 0.1546 0.2005 1.0000\n N N3 1.0000 0.0954 0.5646 0.2905 1.0000\n N N4 1.0000 0.0495 0.2905 0.5646 1.0000\n N N5 1.0000 0.8726 0.4392 0.1084 1.0000\n N N6 1.0000 0.5798 0.1084 0.4392 1.0000\n N N7 1.0000 0.1416 0.6702 0.3774 1.0000\n N N8 1.0000 0.8108 0.3774 0.6702 1.0000\n N N9 1.0000 0.2515 0.0610 0.9743 1.0000\n N N10 1.0000 0.7132 0.9743 0.0610 1.0000\n N N11 1.0000 0.2757 0.5368 0.9985 1.0000\n N N12 1.0000 0.1890 0.9985 0.5368 1.0000\n N N13 1.0000 0.3010 0.1168 0.9406 1.0000\n N N14 1.0000 0.6416 0.9406 0.1168 1.0000\n N N15 1.0000 0.3094 0.6084 0.9490 1.0000\n N N16 1.0000 0.1332 0.9490 0.6084 1.0000\n O O1 1.0000 0.1541 0.3279 0.9929 1.0000\n O O2 1.0000 0.5252 0.9929 0.3279 1.0000\n O O3 1.0000 0.2571 0.7248 0.0959 1.0000\n O O4 1.0000 0.9221 0.0959 0.7248 1.0000\n O O5 1.0000 0.5017 0.9505 0.8589 1.0000\n O O6 1.0000 0.6890 0.8589 0.9505 1.0000\n O O7 1.0000 0.3911 0.5610 0.7483 1.0000\n O O8 1.0000 0.2995 0.7483 0.5610 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 48 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CrH12N3(OF2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7058\n_cell_length_b 7.0641\n_cell_length_c 9.6233\n_cell_angle_alpha 85.7237\n_cell_angle_beta 83.2979\n_cell_angle_gamma 69.5830\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrH12N3(OF2)3\n_chemical_formula_sum 'Cr2 H24 N6 O6 F12'\n_cell_volume 424.0267\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.5000 0.5000 1\n Cr Cr1 1 0.0000 0.0000 0.0000 1\n H H2 1 0.3007 0.8946 0.6403 1\n H H3 1 0.6993 0.1054 0.3597 1\n H H4 1 0.2640 0.1473 0.6302 1\n H H5 1 0.7360 0.8527 0.3698 1\n H H6 1 0.0486 0.0708 0.6475 1\n H H7 1 0.9514 0.9292 0.3525 1\n H H8 1 0.3287 0.9159 0.4242 1\n H H9 1 0.6713 0.0841 0.5758 1\n H H10 1 0.9140 0.7139 0.7952 1\n H H11 1 0.0860 0.2861 0.2048 1\n H H12 1 0.7693 0.6250 0.6983 1\n H H13 1 0.2307 0.3750 0.3017 1\n H H14 1 0.0211 0.6219 0.6320 1\n H H15 1 0.9789 0.3781 0.3680 1\n H H16 1 0.9495 0.3927 0.8734 1\n H H17 1 0.0505 0.6073 0.1266 1\n H H18 1 0.6104 0.2200 0.8638 1\n H H19 1 0.3896 0.7800 0.1362 1\n H H20 1 0.3458 0.2491 0.8727 1\n H H21 1 0.6542 0.7509 0.1273 1\n H H22 1 0.4192 0.4572 0.8626 1\n H H23 1 0.5808 0.5428 0.1374 1\n H H24 1 0.5537 0.1908 0.0803 1\n H H25 1 0.4463 0.8093 0.9197 1\n N N26 1 0.2048 0.0383 0.6036 1\n N N27 1 0.7952 0.9617 0.3964 1\n N N28 1 0.9217 0.6080 0.7239 1\n N N29 1 0.0783 0.3920 0.2761 1\n N N30 1 0.4538 0.3105 0.9018 1\n N N31 1 0.5462 0.6895 0.0982 1\n O O32 1 0.2077 0.0434 0.4558 1\n O O33 1 0.7923 0.9566 0.5442 1\n O O34 1 0.0237 0.4103 0.7782 1\n O O35 1 0.9763 0.5897 0.2218 1\n O O36 1 0.4348 0.3167 0.0499 1\n O O37 1 0.5652 0.6833 0.9501 1\n F F38 1 0.8081 0.3916 0.4961 1\n F F39 1 0.1919 0.6084 0.5039 1\n F F40 1 0.5192 0.7339 0.3810 1\n F F41 1 0.4808 0.2661 0.6190 1\n F F42 1 0.5159 0.3462 0.3349 1\n F F43 1 0.4841 0.6538 0.6651 1\n F F44 1 0.8520 0.0453 0.8307 1\n F F45 1 0.1480 0.9547 0.1693 1\n F F46 1 0.0891 0.7090 0.9797 1\n F F47 1 0.9109 0.2910 0.0203 1\n F F48 1 0.7366 0.9960 0.1122 1\n F F49 1 0.2634 0.0040 0.8878 1\n", + "output": "data_image0\n_chemical_formula_structural Cr2H24N6O6F11\n_chemical_formula_sum \"Cr2 H24 N6 O6 F11\"\n_cell_length_a 6.7058\n_cell_length_b 7.0641\n_cell_length_c 9.6233\n_cell_angle_alpha 85.7237\n_cell_angle_beta 83.2979\n_cell_angle_gamma 69.5830\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.3007 0.8946 0.6403 1.0000\n H H2 1.0000 0.6993 0.1054 0.3597 1.0000\n H H3 1.0000 0.2640 0.1473 0.6302 1.0000\n H H4 1.0000 0.7360 0.8527 0.3698 1.0000\n H H5 1.0000 0.0486 0.0708 0.6475 1.0000\n H H6 1.0000 0.9514 0.9292 0.3525 1.0000\n H H7 1.0000 0.3287 0.9159 0.4242 1.0000\n H H8 1.0000 0.6713 0.0841 0.5758 1.0000\n H H9 1.0000 0.9140 0.7139 0.7952 1.0000\n H H10 1.0000 0.0860 0.2861 0.2048 1.0000\n H H11 1.0000 0.7693 0.6250 0.6983 1.0000\n H H12 1.0000 0.2307 0.3750 0.3017 1.0000\n H H13 1.0000 0.0211 0.6219 0.6320 1.0000\n H H14 1.0000 0.9789 0.3781 0.3680 1.0000\n H H15 1.0000 0.9495 0.3927 0.8734 1.0000\n H H16 1.0000 0.0505 0.6073 0.1266 1.0000\n H H17 1.0000 0.6104 0.2200 0.8638 1.0000\n H H18 1.0000 0.3896 0.7800 0.1362 1.0000\n H H19 1.0000 0.3458 0.2491 0.8727 1.0000\n H H20 1.0000 0.6542 0.7509 0.1273 1.0000\n H H21 1.0000 0.4192 0.4572 0.8626 1.0000\n H H22 1.0000 0.5808 0.5428 0.1374 1.0000\n H H23 1.0000 0.5537 0.1908 0.0803 1.0000\n H H24 1.0000 0.4463 0.8093 0.9197 1.0000\n N N1 1.0000 0.2048 0.0383 0.6036 1.0000\n N N2 1.0000 0.7952 0.9617 0.3964 1.0000\n N N3 1.0000 0.9217 0.6080 0.7239 1.0000\n N N4 1.0000 0.0783 0.3920 0.2761 1.0000\n N N5 1.0000 0.4538 0.3105 0.9018 1.0000\n N N6 1.0000 0.5462 0.6895 0.0982 1.0000\n O O1 1.0000 0.2077 0.0434 0.4558 1.0000\n O O2 1.0000 0.7923 0.9566 0.5442 1.0000\n O O3 1.0000 0.0237 0.4103 0.7782 1.0000\n O O4 1.0000 0.9763 0.5897 0.2218 1.0000\n O O5 1.0000 0.4348 0.3167 0.0499 1.0000\n O O6 1.0000 0.5652 0.6833 0.9501 1.0000\n F F1 1.0000 0.8081 0.3916 0.4961 1.0000\n F F2 1.0000 0.1919 0.6084 0.5039 1.0000\n F F3 1.0000 0.5192 0.7339 0.3810 1.0000\n F F4 1.0000 0.4808 0.2661 0.6190 1.0000\n F F5 1.0000 0.5159 0.3462 0.3349 1.0000\n F F6 1.0000 0.4841 0.6538 0.6651 1.0000\n F F7 1.0000 0.8520 0.0453 0.8307 1.0000\n F F8 1.0000 0.1480 0.9547 0.1693 1.0000\n F F9 1.0000 0.0891 0.7090 0.9797 1.0000\n F F10 1.0000 0.9109 0.2910 0.0203 1.0000\n F F11 1.0000 0.2634 0.0040 0.8878 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CoH10(SeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0197\n_cell_length_b 8.0197\n_cell_length_c 10.7717\n_cell_angle_alpha 63.5061\n_cell_angle_beta 63.5061\n_cell_angle_gamma 66.4433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH10(SeO5)2\n_chemical_formula_sum 'Co2 H20 Se4 O20'\n_cell_volume 537.2190\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0749 0.9251 0.2500 1\n Co Co1 1 0.9251 0.0749 0.7500 1\n H H2 1 0.2809 0.2599 0.0313 1\n H H3 1 0.7401 0.7191 0.4687 1\n H H4 1 0.7191 0.7401 0.9687 1\n H H5 1 0.2599 0.2809 0.5313 1\n H H6 1 0.5920 0.3016 0.4156 1\n H H7 1 0.6984 0.4080 0.0844 1\n H H8 1 0.4080 0.6984 0.5844 1\n H H9 1 0.3016 0.5920 0.9156 1\n H H10 1 0.3369 0.5691 0.3372 1\n H H11 1 0.4309 0.6631 0.1628 1\n H H12 1 0.6631 0.4309 0.6628 1\n H H13 1 0.5691 0.3369 0.8372 1\n H H14 1 0.2927 0.2928 0.2957 1\n H H15 1 0.7072 0.7073 0.2043 1\n H H16 1 0.7073 0.7072 0.7043 1\n H H17 1 0.2928 0.2927 0.7957 1\n H H18 1 0.3117 0.4018 0.5888 1\n H H19 1 0.5982 0.6883 0.9112 1\n H H20 1 0.6883 0.5982 0.4112 1\n H H21 1 0.4018 0.3117 0.0888 1\n Se Se22 1 0.8980 0.7672 0.6230 1\n Se Se23 1 0.2328 0.1020 0.8770 1\n Se Se24 1 0.1020 0.2328 0.3770 1\n Se Se25 1 0.7672 0.8980 0.1230 1\n O O26 1 0.9810 0.8135 0.1585 1\n O O27 1 0.1865 0.0190 0.3415 1\n O O28 1 0.0190 0.1865 0.8415 1\n O O29 1 0.8135 0.9810 0.6585 1\n O O30 1 0.8841 0.8190 0.4519 1\n O O31 1 0.1810 0.1159 0.0481 1\n O O32 1 0.1159 0.1810 0.5481 1\n O O33 1 0.8190 0.8841 0.9519 1\n O O34 1 0.2863 0.6620 0.6612 1\n O O35 1 0.3380 0.7137 0.8388 1\n O O36 1 0.7137 0.3380 0.3388 1\n O O37 1 0.6620 0.2863 0.1612 1\n O O38 1 0.7827 0.2173 0.2500 1\n O O39 1 0.2173 0.7827 0.7500 1\n O O40 1 0.3189 0.6811 0.2500 1\n O O41 1 0.6811 0.3189 0.7500 1\n O O42 1 0.3534 0.3572 0.5061 1\n O O43 1 0.6428 0.6466 0.9939 1\n O O44 1 0.6466 0.6428 0.4939 1\n O O45 1 0.3572 0.3534 0.0061 1\n", + "output": "data_image0\n_chemical_formula_structural Co2H19Se4O20\n_chemical_formula_sum \"Co2 H19 Se4 O20\"\n_cell_length_a 8.0197\n_cell_length_b 8.0197\n_cell_length_c 10.7717\n_cell_angle_alpha 63.5061\n_cell_angle_beta 63.5061\n_cell_angle_gamma 66.4433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.0749 0.9251 0.2500 1.0000\n Co Co2 1.0000 0.9251 0.0749 0.7500 1.0000\n H H1 1.0000 0.2809 0.2599 0.0313 1.0000\n H H2 1.0000 0.7401 0.7191 0.4687 1.0000\n H H3 1.0000 0.7191 0.7401 0.9687 1.0000\n H H4 1.0000 0.2599 0.2809 0.5313 1.0000\n H H5 1.0000 0.5920 0.3016 0.4156 1.0000\n H H6 1.0000 0.6984 0.4080 0.0844 1.0000\n H H7 1.0000 0.4080 0.6984 0.5844 1.0000\n H H8 1.0000 0.3016 0.5920 0.9156 1.0000\n H H9 1.0000 0.3369 0.5691 0.3372 1.0000\n H H10 1.0000 0.4309 0.6631 0.1628 1.0000\n H H11 1.0000 0.5691 0.3369 0.8372 1.0000\n H H12 1.0000 0.2927 0.2928 0.2957 1.0000\n H H13 1.0000 0.7072 0.7073 0.2043 1.0000\n H H14 1.0000 0.7073 0.7072 0.7043 1.0000\n H H15 1.0000 0.2928 0.2927 0.7957 1.0000\n H H16 1.0000 0.3117 0.4018 0.5888 1.0000\n H H17 1.0000 0.5982 0.6883 0.9112 1.0000\n H H18 1.0000 0.6883 0.5982 0.4112 1.0000\n H H19 1.0000 0.4018 0.3117 0.0888 1.0000\n Se Se1 1.0000 0.8980 0.7672 0.6230 1.0000\n Se Se2 1.0000 0.2328 0.1020 0.8770 1.0000\n Se Se3 1.0000 0.1020 0.2328 0.3770 1.0000\n Se Se4 1.0000 0.7672 0.8980 0.1230 1.0000\n O O1 1.0000 0.9810 0.8135 0.1585 1.0000\n O O2 1.0000 0.1865 0.0190 0.3415 1.0000\n O O3 1.0000 0.0190 0.1865 0.8415 1.0000\n O O4 1.0000 0.8135 0.9810 0.6585 1.0000\n O O5 1.0000 0.8841 0.8190 0.4519 1.0000\n O O6 1.0000 0.1810 0.1159 0.0481 1.0000\n O O7 1.0000 0.1159 0.1810 0.5481 1.0000\n O O8 1.0000 0.8190 0.8841 0.9519 1.0000\n O O9 1.0000 0.2863 0.6620 0.6612 1.0000\n O O10 1.0000 0.3380 0.7137 0.8388 1.0000\n O O11 1.0000 0.7137 0.3380 0.3388 1.0000\n O O12 1.0000 0.6620 0.2863 0.1612 1.0000\n O O13 1.0000 0.7827 0.2173 0.2500 1.0000\n O O14 1.0000 0.2173 0.7827 0.7500 1.0000\n O O15 1.0000 0.3189 0.6811 0.2500 1.0000\n O O16 1.0000 0.6811 0.3189 0.7500 1.0000\n O O17 1.0000 0.3534 0.3572 0.5061 1.0000\n O O18 1.0000 0.6428 0.6466 0.9939 1.0000\n O O19 1.0000 0.6466 0.6428 0.4939 1.0000\n O O20 1.0000 0.3572 0.3534 0.0061 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H18Se3(NO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8162\n_cell_length_b 10.8941\n_cell_length_c 10.9396\n_cell_angle_alpha 64.3780\n_cell_angle_beta 75.8141\n_cell_angle_gamma 82.6237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H18Se3(NO3)4\n_chemical_formula_sum 'H36 Se6 N8 O24'\n_cell_volume 1022.3189\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.9651 0.2968 0.0167 1\n H H1 1 0.0349 0.7032 0.9833 1\n H H2 1 0.2048 0.1564 0.2954 1\n H H3 1 0.7952 0.8436 0.7046 1\n H H4 1 0.4207 0.4099 0.6178 1\n H H5 1 0.5793 0.5901 0.3822 1\n H H6 1 0.1753 0.6967 0.6178 1\n H H7 1 0.8247 0.3033 0.3822 1\n H H8 1 0.4992 0.6194 0.2632 1\n H H9 1 0.5008 0.3806 0.7368 1\n H H10 1 0.1460 0.5134 0.5502 1\n H H11 1 0.8540 0.4866 0.4498 1\n H H12 1 0.3673 0.7014 0.0209 1\n H H13 1 0.6327 0.2987 0.9791 1\n H H14 1 0.5327 0.8085 0.0813 1\n H H15 1 0.4673 0.1915 0.9187 1\n H H16 1 0.2827 0.8891 0.9208 1\n H H17 1 0.7173 0.1109 0.0792 1\n H H18 1 0.5736 0.9009 0.6291 1\n H H19 1 0.4264 0.0991 0.3709 1\n H H20 1 0.8987 0.0233 0.9144 1\n H H21 1 0.1013 0.9767 0.0856 1\n H H22 1 0.0408 0.1903 0.4984 1\n H H23 1 0.9592 0.8097 0.5016 1\n H H24 1 0.8995 0.7878 0.8059 1\n H H25 1 0.1005 0.2122 0.1941 1\n H H26 1 0.4384 0.1072 0.5906 1\n H H27 1 0.5616 0.8928 0.4094 1\n H H28 1 0.3240 0.4217 0.0705 1\n H H29 1 0.6760 0.5783 0.9295 1\n H H30 1 0.4407 0.9158 0.8738 1\n H H31 1 0.5593 0.0842 0.1262 1\n H H32 1 0.3046 0.5840 0.6655 1\n H H33 1 0.6954 0.4160 0.3345 1\n H H34 1 0.1728 0.6018 0.7821 1\n H H35 1 0.8272 0.3982 0.2179 1\n Se Se36 1 0.2221 0.5089 0.1311 1\n Se Se37 1 0.7779 0.4911 0.8689 1\n Se Se38 1 0.4201 0.8817 0.3792 1\n Se Se39 1 0.5799 0.1183 0.6208 1\n Se Se40 1 0.1538 0.1949 0.9051 1\n Se Se41 1 0.8462 0.8051 0.0949 1\n N N42 1 0.2609 0.3740 0.5165 1\n N N43 1 0.7391 0.6260 0.4835 1\n N N44 1 0.0662 0.8380 0.4599 1\n N N45 1 0.9338 0.1620 0.5401 1\n N N46 1 0.8925 0.0861 0.6563 1\n N N47 1 0.1075 0.9139 0.3437 1\n N N48 1 0.1979 0.6004 0.6857 1\n N N49 1 0.8021 0.3996 0.3143 1\n O O50 1 0.3562 0.6176 0.1139 1\n O O51 1 0.6438 0.3824 0.8861 1\n O O52 1 0.1521 0.4698 0.4851 1\n O O53 1 0.8479 0.5302 0.5149 1\n O O54 1 0.1450 0.5942 0.9937 1\n O O55 1 0.8550 0.4058 0.0063 1\n O O56 1 0.1360 0.2296 0.2621 1\n O O57 1 0.8640 0.7704 0.7379 1\n O O58 1 0.7232 0.6945 0.5483 1\n O O59 1 0.2768 0.3055 0.4517 1\n O O60 1 0.4643 0.9305 0.2083 1\n O O61 1 0.5357 0.0695 0.7917 1\n O O62 1 0.3500 0.0342 0.4107 1\n O O63 1 0.6500 0.9658 0.5893 1\n O O64 1 0.6280 0.1516 0.1111 1\n O O65 1 0.3720 0.8484 0.8889 1\n O O66 1 0.4860 0.4477 0.6461 1\n O O67 1 0.5140 0.5523 0.3539 1\n O O68 1 0.1763 0.0112 0.0011 1\n O O69 1 0.8237 0.9888 0.9989 1\n O O70 1 0.0542 0.2133 0.7972 1\n O O71 1 0.9458 0.7867 0.2028 1\n O O72 1 0.0367 0.2145 0.0501 1\n O O73 1 0.9633 0.7855 0.9499 1\n", + "output": "data_image0\n_chemical_formula_structural H35Se6N8O24\n_chemical_formula_sum \"H35 Se6 N8 O24\"\n_cell_length_a 9.8162\n_cell_length_b 10.8941\n_cell_length_c 10.9396\n_cell_angle_alpha 64.3780\n_cell_angle_beta 75.8141\n_cell_angle_gamma 82.6237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.9651 0.2968 0.0167 1.0000\n H H2 1.0000 0.0349 0.7032 0.9833 1.0000\n H H3 1.0000 0.2048 0.1564 0.2954 1.0000\n H H4 1.0000 0.7952 0.8436 0.7046 1.0000\n H H5 1.0000 0.4207 0.4099 0.6178 1.0000\n H H6 1.0000 0.5793 0.5901 0.3822 1.0000\n H H7 1.0000 0.1753 0.6967 0.6178 1.0000\n H H8 1.0000 0.8247 0.3033 0.3822 1.0000\n H H9 1.0000 0.4992 0.6194 0.2632 1.0000\n H H10 1.0000 0.5008 0.3806 0.7368 1.0000\n H H11 1.0000 0.1460 0.5134 0.5502 1.0000\n H H12 1.0000 0.8540 0.4866 0.4498 1.0000\n H H13 1.0000 0.3673 0.7014 0.0209 1.0000\n H H14 1.0000 0.6327 0.2986 0.9791 1.0000\n H H15 1.0000 0.5327 0.8085 0.0813 1.0000\n H H16 1.0000 0.4673 0.1915 0.9187 1.0000\n H H17 1.0000 0.2827 0.8891 0.9208 1.0000\n H H18 1.0000 0.7173 0.1109 0.0792 1.0000\n H H19 1.0000 0.4264 0.0991 0.3709 1.0000\n H H20 1.0000 0.8987 0.0233 0.9144 1.0000\n H H21 1.0000 0.1013 0.9767 0.0856 1.0000\n H H22 1.0000 0.0408 0.1903 0.4984 1.0000\n H H23 1.0000 0.9592 0.8097 0.5016 1.0000\n H H24 1.0000 0.8995 0.7878 0.8059 1.0000\n H H25 1.0000 0.1005 0.2122 0.1941 1.0000\n H H26 1.0000 0.4384 0.1072 0.5906 1.0000\n H H27 1.0000 0.5616 0.8928 0.4094 1.0000\n H H28 1.0000 0.3240 0.4217 0.0705 1.0000\n H H29 1.0000 0.6760 0.5783 0.9295 1.0000\n H H30 1.0000 0.4407 0.9158 0.8738 1.0000\n H H31 1.0000 0.5593 0.0842 0.1262 1.0000\n H H32 1.0000 0.3046 0.5840 0.6655 1.0000\n H H33 1.0000 0.6954 0.4160 0.3345 1.0000\n H H34 1.0000 0.1728 0.6018 0.7821 1.0000\n H H35 1.0000 0.8272 0.3982 0.2179 1.0000\n Se Se1 1.0000 0.2221 0.5089 0.1311 1.0000\n Se Se2 1.0000 0.7779 0.4911 0.8689 1.0000\n Se Se3 1.0000 0.4201 0.8817 0.3792 1.0000\n Se Se4 1.0000 0.5799 0.1183 0.6208 1.0000\n Se Se5 1.0000 0.1538 0.1949 0.9051 1.0000\n Se Se6 1.0000 0.8462 0.8051 0.0949 1.0000\n N N1 1.0000 0.2609 0.3740 0.5165 1.0000\n N N2 1.0000 0.7391 0.6260 0.4835 1.0000\n N N3 1.0000 0.0662 0.8380 0.4599 1.0000\n N N4 1.0000 0.9338 0.1620 0.5401 1.0000\n N N5 1.0000 0.8925 0.0861 0.6563 1.0000\n N N6 1.0000 0.1075 0.9139 0.3437 1.0000\n N N7 1.0000 0.1979 0.6004 0.6857 1.0000\n N N8 1.0000 0.8021 0.3996 0.3143 1.0000\n O O1 1.0000 0.3562 0.6176 0.1139 1.0000\n O O2 1.0000 0.6438 0.3824 0.8861 1.0000\n O O3 1.0000 0.1521 0.4698 0.4851 1.0000\n O O4 1.0000 0.8479 0.5302 0.5149 1.0000\n O O5 1.0000 0.1450 0.5942 0.9937 1.0000\n O O6 1.0000 0.8550 0.4058 0.0063 1.0000\n O O7 1.0000 0.1360 0.2296 0.2621 1.0000\n O O8 1.0000 0.8640 0.7704 0.7379 1.0000\n O O9 1.0000 0.7232 0.6945 0.5483 1.0000\n O O10 1.0000 0.2768 0.3055 0.4517 1.0000\n O O11 1.0000 0.4643 0.9305 0.2083 1.0000\n O O12 1.0000 0.5357 0.0695 0.7917 1.0000\n O O13 1.0000 0.3500 0.0342 0.4107 1.0000\n O O14 1.0000 0.6500 0.9658 0.5893 1.0000\n O O15 1.0000 0.6280 0.1516 0.1111 1.0000\n O O16 1.0000 0.3720 0.8484 0.8889 1.0000\n O O17 1.0000 0.4860 0.4477 0.6461 1.0000\n O O18 1.0000 0.5140 0.5523 0.3539 1.0000\n O O19 1.0000 0.1763 0.0112 0.0011 1.0000\n O O20 1.0000 0.8237 0.9888 0.9989 1.0000\n O O21 1.0000 0.0542 0.2133 0.7972 1.0000\n O O22 1.0000 0.9458 0.7867 0.2028 1.0000\n O O23 1.0000 0.0367 0.2145 0.0501 1.0000\n O O24 1.0000 0.9633 0.7855 0.9499 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1295\n_cell_length_b 15.1714\n_cell_length_c 6.4199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.4196\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiO3\n_chemical_formula_sum 'Mg8 Si8 O24'\n_cell_volume 499.1011\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.3586 0.3353 0.8936 1\n Mg Mg1 1 0.5881 0.8816 0.3334 1\n Mg Mg2 1 0.1414 0.8353 0.1064 1\n Mg Mg3 1 0.6414 0.6647 0.1064 1\n Mg Mg4 1 0.4119 0.1184 0.6666 1\n Mg Mg5 1 0.0881 0.6184 0.3334 1\n Mg Mg6 1 0.9119 0.3816 0.6666 1\n Mg Mg7 1 0.8586 0.1647 0.8936 1\n Si Si8 1 0.2959 0.4066 0.3736 1\n Si Si9 1 0.6641 0.8618 0.8968 1\n Si Si10 1 0.3359 0.1382 0.1032 1\n Si Si11 1 0.2041 0.9066 0.6264 1\n Si Si12 1 0.7041 0.5934 0.6264 1\n Si Si13 1 0.7959 0.0934 0.3736 1\n Si Si14 1 0.1641 0.6382 0.8968 1\n Si Si15 1 0.8359 0.3618 0.1032 1\n O O16 1 0.2554 0.5096 0.3816 1\n O O17 1 0.4719 0.6166 0.8114 1\n O O18 1 0.8162 0.1450 0.5947 1\n O O19 1 0.5281 0.3834 0.1886 1\n O O20 1 0.9719 0.8834 0.8114 1\n O O21 1 0.0055 0.3489 0.3160 1\n O O22 1 0.4551 0.9127 0.0494 1\n O O23 1 0.0281 0.1166 0.1886 1\n O O24 1 0.9945 0.6511 0.6840 1\n O O25 1 0.2661 0.7094 0.0800 1\n O O26 1 0.7554 0.9904 0.3816 1\n O O27 1 0.4945 0.8489 0.6840 1\n O O28 1 0.7446 0.4904 0.6184 1\n O O29 1 0.9551 0.5873 0.0494 1\n O O30 1 0.6838 0.6450 0.4053 1\n O O31 1 0.5055 0.1511 0.3160 1\n O O32 1 0.3162 0.3550 0.5947 1\n O O33 1 0.2339 0.2094 0.9200 1\n O O34 1 0.5449 0.0873 0.9506 1\n O O35 1 0.2446 0.0096 0.6184 1\n O O36 1 0.7339 0.2906 0.9200 1\n O O37 1 0.1838 0.8550 0.4053 1\n O O38 1 0.0449 0.4127 0.9506 1\n O O39 1 0.7661 0.7906 0.0800 1\n", + "output": "data_image0\n_chemical_formula_structural Mg7Si8O24\n_chemical_formula_sum \"Mg7 Si8 O24\"\n_cell_length_a 5.1295\n_cell_length_b 15.1714\n_cell_length_c 6.4199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 87.4196\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.3586 0.3353 0.8936 1.0000\n Mg Mg2 1.0000 0.5881 0.8816 0.3334 1.0000\n Mg Mg3 1.0000 0.1414 0.8353 0.1064 1.0000\n Mg Mg4 1.0000 0.6414 0.6647 0.1064 1.0000\n Mg Mg5 1.0000 0.4119 0.1184 0.6666 1.0000\n Mg Mg6 1.0000 0.0881 0.6184 0.3334 1.0000\n Mg Mg7 1.0000 0.9119 0.3816 0.6666 1.0000\n Si Si1 1.0000 0.2959 0.4066 0.3736 1.0000\n Si Si2 1.0000 0.6641 0.8618 0.8968 1.0000\n Si Si3 1.0000 0.3359 0.1382 0.1032 1.0000\n Si Si4 1.0000 0.2041 0.9066 0.6264 1.0000\n Si Si5 1.0000 0.7041 0.5934 0.6264 1.0000\n Si Si6 1.0000 0.7959 0.0934 0.3736 1.0000\n Si Si7 1.0000 0.1641 0.6382 0.8968 1.0000\n Si Si8 1.0000 0.8359 0.3618 0.1032 1.0000\n O O1 1.0000 0.2554 0.5096 0.3816 1.0000\n O O2 1.0000 0.4719 0.6166 0.8114 1.0000\n O O3 1.0000 0.8162 0.1450 0.5947 1.0000\n O O4 1.0000 0.5281 0.3834 0.1886 1.0000\n O O5 1.0000 0.9719 0.8834 0.8114 1.0000\n O O6 1.0000 0.0055 0.3489 0.3160 1.0000\n O O7 1.0000 0.4551 0.9127 0.0494 1.0000\n O O8 1.0000 0.0281 0.1166 0.1886 1.0000\n O O9 1.0000 0.9945 0.6511 0.6840 1.0000\n O O10 1.0000 0.2661 0.7094 0.0800 1.0000\n O O11 1.0000 0.7554 0.9904 0.3816 1.0000\n O O12 1.0000 0.4945 0.8489 0.6840 1.0000\n O O13 1.0000 0.7446 0.4904 0.6184 1.0000\n O O14 1.0000 0.9551 0.5873 0.0494 1.0000\n O O15 1.0000 0.6838 0.6450 0.4053 1.0000\n O O16 1.0000 0.5055 0.1511 0.3160 1.0000\n O O17 1.0000 0.3162 0.3550 0.5947 1.0000\n O O18 1.0000 0.2339 0.2094 0.9200 1.0000\n O O19 1.0000 0.5449 0.0873 0.9506 1.0000\n O O20 1.0000 0.2446 0.0096 0.6184 1.0000\n O O21 1.0000 0.7339 0.2906 0.9200 1.0000\n O O22 1.0000 0.1838 0.8550 0.4053 1.0000\n O O23 1.0000 0.0449 0.4127 0.9506 1.0000\n O O24 1.0000 0.7661 0.7906 0.0800 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Co2Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2985\n_cell_length_b 4.8314\n_cell_length_c 7.0177\n_cell_angle_alpha 72.4696\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2Mo3\n_chemical_formula_sum 'Co4 Mo6'\n_cell_volume 138.9727\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.7500 0.1240 0.9089 1\n Co Co1 1 0.2500 0.8760 0.0911 1\n Co Co2 1 0.2500 0.6716 0.4819 1\n Co Co3 1 0.7500 0.3284 0.5181 1\n Mo Mo4 1 0.7500 0.7243 0.7214 1\n Mo Mo5 1 0.2500 0.2757 0.2786 1\n Mo Mo6 1 0.2500 0.0658 0.6723 1\n Mo Mo7 1 0.7500 0.9342 0.3277 1\n Mo Mo8 1 0.7500 0.5766 0.1120 1\n Mo Mo9 1 0.2500 0.4234 0.8880 1\n", + "output": "data_image0\n_chemical_formula_structural Co4Mo5\n_chemical_formula_sum \"Co4 Mo5\"\n_cell_length_a 4.2985\n_cell_length_b 4.8314\n_cell_length_c 7.0177\n_cell_angle_alpha 72.4696\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.7500 0.1240 0.9089 1.0000\n Co Co2 1.0000 0.2500 0.8760 0.0911 1.0000\n Co Co3 1.0000 0.2500 0.6716 0.4819 1.0000\n Co Co4 1.0000 0.7500 0.3284 0.5181 1.0000\n Mo Mo1 1.0000 0.7500 0.7243 0.7214 1.0000\n Mo Mo2 1.0000 0.2500 0.0658 0.6723 1.0000\n Mo Mo3 1.0000 0.7500 0.9342 0.3277 1.0000\n Mo Mo4 1.0000 0.7500 0.5766 0.1120 1.0000\n Mo Mo5 1.0000 0.2500 0.4234 0.8880 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AgBiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4458\n_cell_length_b 4.4458\n_cell_length_c 20.9616\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBiTe2\n_chemical_formula_sum 'Ag3 Bi3 Te6'\n_cell_volume 358.8037\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0000 0.0000 0.0000 1\n Ag Ag1 1 0.6667 0.3333 0.3306 1\n Ag Ag2 1 0.3333 0.6667 0.6694 1\n Bi Bi3 1 0.0000 0.0000 0.5000 1\n Bi Bi4 1 0.6667 0.3333 0.8352 1\n Bi Bi5 1 0.3333 0.6667 0.1648 1\n Te Te6 1 0.0000 0.0000 0.7458 1\n Te Te7 1 0.0000 0.0000 0.2542 1\n Te Te8 1 0.6667 0.3333 0.0756 1\n Te Te9 1 0.3333 0.6667 0.9244 1\n Te Te10 1 0.6667 0.3333 0.5903 1\n Te Te11 1 0.3333 0.6667 0.4097 1\n", + "output": "data_image0\n_chemical_formula_structural Ag2Bi3Te6\n_chemical_formula_sum \"Ag2 Bi3 Te6\"\n_cell_length_a 4.4458\n_cell_length_b 4.4458\n_cell_length_c 20.9616\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag2 1.0000 0.3333 0.6667 0.6694 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.6667 0.3333 0.8352 1.0000\n Bi Bi3 1.0000 0.3333 0.6667 0.1648 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.7458 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.2542 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.0756 1.0000\n Te Te4 1.0000 0.3333 0.6667 0.9244 1.0000\n Te Te5 1.0000 0.6667 0.3333 0.5903 1.0000\n Te Te6 1.0000 0.3333 0.6667 0.4097 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 34 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AlC7IN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5911\n_cell_length_b 10.5911\n_cell_length_c 10.5911\n_cell_angle_alpha 128.6015\n_cell_angle_beta 117.7549\n_cell_angle_gamma 84.8599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlC7IN\n_chemical_formula_sum 'Al4 C28 I4 N4'\n_cell_volume 786.1655\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0891 0.1050 0.2858 1\n Al Al1 1 0.9109 0.1967 0.0158 1\n Al Al2 1 0.1809 0.6967 0.7859 1\n Al Al3 1 0.8191 0.6050 0.5158 1\n C C4 1 0.1573 0.8999 0.2103 1\n C C5 1 0.8427 0.0530 0.7426 1\n C C6 1 0.3104 0.5530 0.7103 1\n C C7 1 0.6896 0.3999 0.2426 1\n C C8 1 0.1849 0.2312 0.2603 1\n C C9 1 0.8151 0.0753 0.0463 1\n C C10 1 0.0291 0.5753 0.7603 1\n C C11 1 0.9709 0.7312 0.5463 1\n C C12 1 0.1893 0.0101 0.4043 1\n C C13 1 0.8107 0.2150 0.8209 1\n C C14 1 0.3942 0.7150 0.9043 1\n C C15 1 0.6058 0.5101 0.3209 1\n C C16 1 0.7868 0.0717 0.3733 1\n C C17 1 0.2132 0.5865 0.2849 1\n C C18 1 0.3016 0.0865 0.8733 1\n C C19 1 0.6984 0.5717 0.7849 1\n C C20 1 0.7953 0.1087 0.6415 1\n C C21 1 0.2047 0.8462 0.3134 1\n C C22 1 0.5328 0.3462 0.1415 1\n C C23 1 0.4672 0.6087 0.8134 1\n C C24 1 0.7645 0.0775 0.4852 1\n C C25 1 0.2355 0.7207 0.3130 1\n C C26 1 0.4076 0.2207 0.9852 1\n C C27 1 0.5924 0.5775 0.8130 1\n C C28 1 0.8741 0.0904 0.2041 1\n C C29 1 0.1259 0.3301 0.2163 1\n C C30 1 0.1137 0.8300 0.7041 1\n C C31 1 0.8863 0.5904 0.7163 1\n I I32 1 0.4094 0.2314 0.3521 1\n I I33 1 0.5906 0.9426 0.8219 1\n I I34 1 0.1207 0.4426 0.8521 1\n I I35 1 0.8793 0.7314 0.3219 1\n N N36 1 0.7935 0.0602 0.2538 1\n N N37 1 0.2065 0.4602 0.2666 1\n N N38 1 0.1936 0.9602 0.7538 1\n N N39 1 0.8064 0.5602 0.7666 1\n", + "output": "data_image0\n_chemical_formula_structural Al4C28I3N4\n_chemical_formula_sum \"Al4 C28 I3 N4\"\n_cell_length_a 10.5911\n_cell_length_b 10.5911\n_cell_length_c 10.5911\n_cell_angle_alpha 128.6015\n_cell_angle_beta 117.7549\n_cell_angle_gamma 84.8599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.0891 0.1050 0.2858 1.0000\n Al Al2 1.0000 0.9109 0.1967 0.0158 1.0000\n Al Al3 1.0000 0.1809 0.6967 0.7858 1.0000\n Al Al4 1.0000 0.8191 0.6050 0.5158 1.0000\n C C1 1.0000 0.1572 0.8999 0.2103 1.0000\n C C2 1.0000 0.8427 0.0530 0.7426 1.0000\n C C3 1.0000 0.3104 0.5530 0.7103 1.0000\n C C4 1.0000 0.6896 0.3999 0.2426 1.0000\n C C5 1.0000 0.1849 0.2312 0.2603 1.0000\n C C6 1.0000 0.8151 0.0753 0.0463 1.0000\n C C7 1.0000 0.0291 0.5753 0.7603 1.0000\n C C8 1.0000 0.9709 0.7312 0.5463 1.0000\n C C9 1.0000 0.1893 0.0101 0.4043 1.0000\n C C10 1.0000 0.8107 0.2150 0.8209 1.0000\n C C11 1.0000 0.3942 0.7150 0.9043 1.0000\n C C12 1.0000 0.6058 0.5101 0.3209 1.0000\n C C13 1.0000 0.7868 0.0717 0.3733 1.0000\n C C14 1.0000 0.2132 0.5865 0.2849 1.0000\n C C15 1.0000 0.3016 0.0865 0.8733 1.0000\n C C16 1.0000 0.6984 0.5717 0.7849 1.0000\n C C17 1.0000 0.7953 0.1087 0.6415 1.0000\n C C18 1.0000 0.2047 0.8462 0.3134 1.0000\n C C19 1.0000 0.5328 0.3462 0.1415 1.0000\n C C20 1.0000 0.4672 0.6087 0.8134 1.0000\n C C21 1.0000 0.7645 0.0775 0.4852 1.0000\n C C22 1.0000 0.2355 0.7207 0.3130 1.0000\n C C23 1.0000 0.4076 0.2207 0.9852 1.0000\n C C24 1.0000 0.5924 0.5775 0.8130 1.0000\n C C25 1.0000 0.8741 0.0904 0.2041 1.0000\n C C26 1.0000 0.1259 0.3300 0.2163 1.0000\n C C27 1.0000 0.1137 0.8300 0.7041 1.0000\n C C28 1.0000 0.8863 0.5904 0.7163 1.0000\n I I1 1.0000 0.4094 0.2314 0.3521 1.0000\n I I2 1.0000 0.5906 0.9426 0.8219 1.0000\n I I3 1.0000 0.8793 0.7314 0.3219 1.0000\n N N1 1.0000 0.7935 0.0602 0.2538 1.0000\n N N2 1.0000 0.2065 0.4602 0.2666 1.0000\n N N3 1.0000 0.1936 0.9602 0.7538 1.0000\n N N4 1.0000 0.8064 0.5602 0.7666 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg16Al12Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9693\n_cell_length_b 8.9693\n_cell_length_c 9.0427\n_cell_angle_alpha 70.9960\n_cell_angle_beta 70.9960\n_cell_angle_gamma 108.7222\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16Al12Pt\n_chemical_formula_sum 'Mg16 Al12 Pt1'\n_cell_volume 571.3425\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9948 0.9948 0.0067 1\n Mg Mg1 1 0.6943 0.6943 0.7027 1\n Mg Mg2 1 0.0101 0.0101 0.6485 1\n Mg Mg3 1 0.6152 0.6152 0.3309 1\n Mg Mg4 1 0.3340 0.5829 0.0148 1\n Mg Mg5 1 0.4079 0.7139 0.5970 1\n Mg Mg6 1 0.9989 0.3174 0.3995 1\n Mg Mg7 1 0.0036 0.3542 0.0036 1\n Mg Mg8 1 0.2975 0.6773 0.3099 1\n Mg Mg9 1 0.6032 0.0068 0.6767 1\n Mg Mg10 1 0.0068 0.6032 0.6767 1\n Mg Mg11 1 0.6773 0.2975 0.3099 1\n Mg Mg12 1 0.3542 0.0036 0.0036 1\n Mg Mg13 1 0.3174 0.9989 0.3995 1\n Mg Mg14 1 0.7139 0.4079 0.5970 1\n Mg Mg15 1 0.5829 0.3340 0.0148 1\n Al Al16 1 0.1837 0.1837 0.1911 1\n Al Al17 1 0.3635 0.3635 0.8267 1\n Al Al18 1 0.6516 0.8351 0.9798 1\n Al Al19 1 0.1842 0.3697 0.6325 1\n Al Al20 1 0.8153 0.0013 0.3614 1\n Al Al21 1 0.6353 0.0058 0.1788 1\n Al Al22 1 0.8201 0.1981 0.8140 1\n Al Al23 1 0.1981 0.8201 0.8140 1\n Al Al24 1 0.0058 0.6353 0.1788 1\n Al Al25 1 0.0013 0.8153 0.3614 1\n Al Al26 1 0.3697 0.1842 0.6325 1\n Al Al27 1 0.8351 0.6516 0.9798 1\n Pt Pt28 1 0.3216 0.3216 0.3573 1\n", + "output": "data_image0\n_chemical_formula_structural Mg15Al12Pt\n_chemical_formula_sum \"Mg15 Al12 Pt1\"\n_cell_length_a 8.9693\n_cell_length_b 8.9693\n_cell_length_c 9.0427\n_cell_angle_alpha 70.9960\n_cell_angle_beta 70.9960\n_cell_angle_gamma 108.7222\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9948 0.9948 0.0067 1.0000\n Mg Mg2 1.0000 0.6943 0.6943 0.7027 1.0000\n Mg Mg3 1.0000 0.0101 0.0101 0.6485 1.0000\n Mg Mg4 1.0000 0.6152 0.6152 0.3309 1.0000\n Mg Mg5 1.0000 0.3340 0.5829 0.0148 1.0000\n Mg Mg6 1.0000 0.4079 0.7139 0.5970 1.0000\n Mg Mg7 1.0000 0.9989 0.3173 0.3995 1.0000\n Mg Mg8 1.0000 0.0036 0.3542 0.0036 1.0000\n Mg Mg9 1.0000 0.2975 0.6773 0.3099 1.0000\n Mg Mg10 1.0000 0.0068 0.6032 0.6767 1.0000\n Mg Mg11 1.0000 0.6773 0.2975 0.3099 1.0000\n Mg Mg12 1.0000 0.3542 0.0036 0.0036 1.0000\n Mg Mg13 1.0000 0.3174 0.9989 0.3995 1.0000\n Mg Mg14 1.0000 0.7139 0.4079 0.5970 1.0000\n Mg Mg15 1.0000 0.5829 0.3340 0.0148 1.0000\n Al Al1 1.0000 0.1837 0.1837 0.1911 1.0000\n Al Al2 1.0000 0.3635 0.3635 0.8267 1.0000\n Al Al3 1.0000 0.6516 0.8351 0.9798 1.0000\n Al Al4 1.0000 0.1842 0.3697 0.6325 1.0000\n Al Al5 1.0000 0.8153 0.0013 0.3614 1.0000\n Al Al6 1.0000 0.6353 0.0058 0.1788 1.0000\n Al Al7 1.0000 0.8201 0.1981 0.8140 1.0000\n Al Al8 1.0000 0.1981 0.8201 0.8140 1.0000\n Al Al9 1.0000 0.0058 0.6353 0.1788 1.0000\n Al Al10 1.0000 0.0013 0.8153 0.3614 1.0000\n Al Al11 1.0000 0.3697 0.1842 0.6325 1.0000\n Al Al12 1.0000 0.8351 0.6516 0.9798 1.0000\n Pt Pt1 1.0000 0.3216 0.3216 0.3573 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg16MnAl12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0610\n_cell_length_b 9.0610\n_cell_length_c 9.0610\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16MnAl12\n_chemical_formula_sum 'Mg16 Mn1 Al12'\n_cell_volume 572.6682\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2861 0.6002 0.6002 1\n Mg Mg1 1 0.3310 0.3310 0.3310 1\n Mg Mg2 1 0.7139 0.3141 0.3141 1\n Mg Mg3 1 0.6690 0.0000 0.0000 1\n Mg Mg4 1 0.0000 0.6859 0.3998 1\n Mg Mg5 1 0.3998 0.0000 0.6859 1\n Mg Mg6 1 0.6002 0.6002 0.2861 1\n Mg Mg7 1 0.0000 0.0000 0.6690 1\n Mg Mg8 1 0.6859 0.3998 0.0000 1\n Mg Mg9 1 0.3141 0.7139 0.3141 1\n Mg Mg10 1 0.3141 0.3141 0.7139 1\n Mg Mg11 1 0.6859 0.0000 0.3998 1\n Mg Mg12 1 0.0000 0.6690 0.0000 1\n Mg Mg13 1 0.6002 0.2861 0.6002 1\n Mg Mg14 1 0.3998 0.6859 0.0000 1\n Mg Mg15 1 0.0000 0.3998 0.6859 1\n Mn Mn16 1 0.0000 0.0000 0.0000 1\n Al Al17 1 0.1783 0.8163 0.8163 1\n Al Al18 1 0.8217 0.6381 0.6381 1\n Al Al19 1 0.0000 0.3619 0.1837 1\n Al Al20 1 0.3619 0.1837 0.0000 1\n Al Al21 1 0.6381 0.8217 0.6381 1\n Al Al22 1 0.8163 0.1783 0.8163 1\n Al Al23 1 0.1837 0.3619 0.0000 1\n Al Al24 1 0.8163 0.8163 0.1783 1\n Al Al25 1 0.1837 0.0000 0.3619 1\n Al Al26 1 0.3619 0.0000 0.1837 1\n Al Al27 1 0.6381 0.6381 0.8217 1\n Al Al28 1 0.0000 0.1837 0.3619 1\n", + "output": "data_image0\n_chemical_formula_structural Mg16MnAl11\n_chemical_formula_sum \"Mg16 Mn1 Al11\"\n_cell_length_a 9.0610\n_cell_length_b 9.0610\n_cell_length_c 9.0610\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2861 0.6002 0.6002 1.0000\n Mg Mg2 1.0000 0.3310 0.3310 0.3310 1.0000\n Mg Mg3 1.0000 0.7139 0.3141 0.3141 1.0000\n Mg Mg4 1.0000 0.6690 0.0000 0.0000 1.0000\n Mg Mg5 1.0000 0.0000 0.6859 0.3998 1.0000\n Mg Mg6 1.0000 0.3998 0.0000 0.6859 1.0000\n Mg Mg7 1.0000 0.6002 0.6002 0.2861 1.0000\n Mg Mg8 1.0000 0.0000 0.0000 0.6690 1.0000\n Mg Mg9 1.0000 0.6859 0.3998 0.0000 1.0000\n Mg Mg10 1.0000 0.3141 0.7139 0.3141 1.0000\n Mg Mg11 1.0000 0.3141 0.3141 0.7139 1.0000\n Mg Mg12 1.0000 0.6859 0.0000 0.3998 1.0000\n Mg Mg13 1.0000 0.0000 0.6690 0.0000 1.0000\n Mg Mg14 1.0000 0.6002 0.2861 0.6002 1.0000\n Mg Mg15 1.0000 0.3998 0.6859 0.0000 1.0000\n Mg Mg16 1.0000 0.0000 0.3998 0.6859 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al1 1.0000 0.1783 0.8163 0.8163 1.0000\n Al Al2 1.0000 0.8217 0.6381 0.6381 1.0000\n Al Al3 1.0000 0.0000 0.3619 0.1837 1.0000\n Al Al4 1.0000 0.3619 0.1837 0.0000 1.0000\n Al Al5 1.0000 0.6381 0.8217 0.6381 1.0000\n Al Al6 1.0000 0.8163 0.1783 0.8163 1.0000\n Al Al7 1.0000 0.1837 0.3619 0.0000 1.0000\n Al Al8 1.0000 0.8163 0.8163 0.1783 1.0000\n Al Al9 1.0000 0.1837 0.0000 0.3619 1.0000\n Al Al10 1.0000 0.6381 0.6381 0.8217 1.0000\n Al Al11 1.0000 0.0000 0.1837 0.3619 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg16TaAl12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0376\n_cell_length_b 9.0376\n_cell_length_c 9.0376\n_cell_angle_alpha 109.3304\n_cell_angle_beta 109.3304\n_cell_angle_gamma 109.3304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg16TaAl12\n_chemical_formula_sum 'Mg16 Ta1 Al12'\n_cell_volume 571.1901\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0009 0.0009 0.0009 1\n Mg Mg1 1 0.0003 0.0003 0.6549 1\n Mg Mg2 1 0.5967 0.5967 0.2842 1\n Mg Mg3 1 0.3181 0.3181 0.7167 1\n Mg Mg4 1 0.6856 0.3977 0.0005 1\n Mg Mg5 1 0.5967 0.2842 0.5967 1\n Mg Mg6 1 0.0005 0.6856 0.3977 1\n Mg Mg7 1 0.0003 0.6549 0.0003 1\n Mg Mg8 1 0.3977 0.0005 0.6856 1\n Mg Mg9 1 0.7167 0.3181 0.3181 1\n Mg Mg10 1 0.3181 0.7167 0.3181 1\n Mg Mg11 1 0.0005 0.3977 0.6856 1\n Mg Mg12 1 0.6549 0.0003 0.0003 1\n Mg Mg13 1 0.6856 0.0005 0.3977 1\n Mg Mg14 1 0.2842 0.5967 0.5967 1\n Mg Mg15 1 0.3977 0.6856 0.0005 1\n Ta Ta16 1 0.3323 0.3323 0.3323 1\n Al Al17 1 0.8138 0.8138 0.1814 1\n Al Al18 1 0.6298 0.6298 0.8147 1\n Al Al19 1 0.3676 0.1892 0.0082 1\n Al Al20 1 0.1892 0.0082 0.3676 1\n Al Al21 1 0.8147 0.6298 0.6298 1\n Al Al22 1 0.3676 0.0082 0.1892 1\n Al Al23 1 0.1814 0.8138 0.8138 1\n Al Al24 1 0.8138 0.1814 0.8138 1\n Al Al25 1 0.0082 0.3676 0.1892 1\n Al Al26 1 0.6298 0.8147 0.6298 1\n Al Al27 1 0.0082 0.1892 0.3676 1\n Al Al28 1 0.1892 0.3676 0.0082 1\n", + "output": "data_image0\n_chemical_formula_structural Mg15TaAl12\n_chemical_formula_sum \"Mg15 Ta1 Al12\"\n_cell_length_a 9.0376\n_cell_length_b 9.0376\n_cell_length_c 9.0376\n_cell_angle_alpha 109.3304\n_cell_angle_beta 109.3304\n_cell_angle_gamma 109.3304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0009 0.0009 0.0009 1.0000\n Mg Mg2 1.0000 0.0003 0.0003 0.6549 1.0000\n Mg Mg3 1.0000 0.5967 0.5967 0.2842 1.0000\n Mg Mg4 1.0000 0.3181 0.3181 0.7167 1.0000\n Mg Mg5 1.0000 0.6856 0.3977 0.0005 1.0000\n Mg Mg6 1.0000 0.5967 0.2842 0.5967 1.0000\n Mg Mg7 1.0000 0.0005 0.6856 0.3977 1.0000\n Mg Mg8 1.0000 0.0003 0.6549 0.0003 1.0000\n Mg Mg9 1.0000 0.3977 0.0005 0.6856 1.0000\n Mg Mg10 1.0000 0.7167 0.3181 0.3181 1.0000\n Mg Mg11 1.0000 0.3181 0.7167 0.3181 1.0000\n Mg Mg12 1.0000 0.0005 0.3977 0.6856 1.0000\n Mg Mg13 1.0000 0.6549 0.0003 0.0003 1.0000\n Mg Mg14 1.0000 0.2842 0.5967 0.5967 1.0000\n Mg Mg15 1.0000 0.3977 0.6856 0.0005 1.0000\n Ta Ta1 1.0000 0.3323 0.3323 0.3323 1.0000\n Al Al1 1.0000 0.8138 0.8138 0.1814 1.0000\n Al Al2 1.0000 0.6298 0.6298 0.8147 1.0000\n Al Al3 1.0000 0.3676 0.1892 0.0082 1.0000\n Al Al4 1.0000 0.1892 0.0082 0.3676 1.0000\n Al Al5 1.0000 0.8147 0.6298 0.6298 1.0000\n Al Al6 1.0000 0.3676 0.0082 0.1892 1.0000\n Al Al7 1.0000 0.1814 0.8138 0.8138 1.0000\n Al Al8 1.0000 0.8138 0.1814 0.8138 1.0000\n Al Al9 1.0000 0.0082 0.3676 0.1892 1.0000\n Al Al10 1.0000 0.6298 0.8147 0.6298 1.0000\n Al Al11 1.0000 0.0082 0.1892 0.3676 1.0000\n Al Al12 1.0000 0.1892 0.3676 0.0082 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na(MoSe)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7788\n_cell_length_b 8.7772\n_cell_length_c 4.4853\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0234\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na(MoSe)3\n_chemical_formula_sum 'Na2 Mo6 Se6'\n_cell_volume 299.2367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3333 0.6667 0.2500 1\n Na Na1 1 0.6667 0.3333 0.7500 1\n Mo Mo2 1 0.1477 0.1912 0.2500 1\n Mo Mo3 1 0.8523 0.8088 0.7500 1\n Mo Mo4 1 0.8088 0.9564 0.2500 1\n Mo Mo5 1 0.0435 0.8524 0.2500 1\n Mo Mo6 1 0.9565 0.1476 0.7500 1\n Mo Mo7 1 0.1912 0.0436 0.7500 1\n Se Se8 1 0.9136 0.2950 0.2500 1\n Se Se9 1 0.0864 0.7050 0.7500 1\n Se Se10 1 0.7050 0.6185 0.2500 1\n Se Se11 1 0.3815 0.0866 0.2500 1\n Se Se12 1 0.6185 0.9134 0.7500 1\n Se Se13 1 0.2950 0.3815 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Mo6Se5\n_chemical_formula_sum \"Na2 Mo6 Se5\"\n_cell_length_a 8.7788\n_cell_length_b 8.7772\n_cell_length_c 4.4853\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0234\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3333 0.6667 0.2500 1.0000\n Na Na2 1.0000 0.6667 0.3333 0.7500 1.0000\n Mo Mo1 1.0000 0.1477 0.1912 0.2500 1.0000\n Mo Mo2 1.0000 0.8523 0.8088 0.7500 1.0000\n Mo Mo3 1.0000 0.8088 0.9564 0.2500 1.0000\n Mo Mo4 1.0000 0.0435 0.8524 0.2500 1.0000\n Mo Mo5 1.0000 0.9565 0.1476 0.7500 1.0000\n Mo Mo6 1.0000 0.1912 0.0436 0.7500 1.0000\n Se Se1 1.0000 0.9136 0.2950 0.2500 1.0000\n Se Se2 1.0000 0.7050 0.6185 0.2500 1.0000\n Se Se3 1.0000 0.3815 0.0866 0.2500 1.0000\n Se Se4 1.0000 0.6185 0.9134 0.7500 1.0000\n Se Se5 1.0000 0.2950 0.3815 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_C2N2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8971\n_cell_length_b 9.2054\n_cell_length_c 10.1966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C2N2O5\n_chemical_formula_sum 'C4 N4 O10'\n_cell_volume 365.7913\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0718 0.4571 0.6857 1\n C C1 1 0.0718 0.5429 0.3143 1\n C C2 1 0.9282 0.0429 0.1857 1\n C C3 1 0.9282 0.9571 0.8143 1\n N N4 1 0.5661 0.3785 0.9573 1\n N N5 1 0.5661 0.6215 0.0427 1\n N N6 1 0.4339 0.1215 0.4573 1\n N N7 1 0.4339 0.8785 0.5427 1\n O O8 1 0.2291 0.5535 0.7319 1\n O O9 1 0.2291 0.4465 0.2681 1\n O O10 1 0.7709 0.9465 0.2319 1\n O O11 1 0.7709 0.0535 0.7681 1\n O O12 1 0.9136 0.3614 0.6390 1\n O O13 1 0.9136 0.6386 0.3610 1\n O O14 1 0.0864 0.1386 0.1390 1\n O O15 1 0.0864 0.8614 0.8610 1\n O O16 1 0.4339 0.0000 0.5000 1\n O O17 1 0.5661 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural C4N4O9\n_chemical_formula_sum \"C4 N4 O9\"\n_cell_length_a 3.8971\n_cell_length_b 9.2054\n_cell_length_c 10.1966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0000 0.0718 0.4571 0.6857 1.0000\n C C2 1.0000 0.0718 0.5429 0.3143 1.0000\n C C3 1.0000 0.9282 0.0429 0.1857 1.0000\n C C4 1.0000 0.9282 0.9571 0.8143 1.0000\n N N1 1.0000 0.5661 0.3785 0.9573 1.0000\n N N2 1.0000 0.5661 0.6215 0.0427 1.0000\n N N3 1.0000 0.4339 0.1215 0.4573 1.0000\n N N4 1.0000 0.4339 0.8785 0.5427 1.0000\n O O1 1.0000 0.2291 0.5535 0.7319 1.0000\n O O2 1.0000 0.2291 0.4465 0.2681 1.0000\n O O3 1.0000 0.7709 0.0535 0.7681 1.0000\n O O4 1.0000 0.9136 0.3614 0.6390 1.0000\n O O5 1.0000 0.9136 0.6386 0.3610 1.0000\n O O6 1.0000 0.0864 0.1386 0.1390 1.0000\n O O7 1.0000 0.0864 0.8614 0.8610 1.0000\n O O8 1.0000 0.4339 0.0000 0.5000 1.0000\n O O9 1.0000 0.5661 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nb4SiC3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2060\n_cell_length_b 3.2060\n_cell_length_c 23.0049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4SiC3\n_chemical_formula_sum 'Nb8 Si2 C6'\n_cell_volume 204.7786\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.3333 0.6667 0.4423 1\n Nb Nb1 1 0.6667 0.3333 0.5577 1\n Nb Nb2 1 0.6667 0.3333 0.9423 1\n Nb Nb3 1 0.3333 0.6667 0.0577 1\n Nb Nb4 1 0.0000 0.0000 0.3348 1\n Nb Nb5 1 0.0000 0.0000 0.6652 1\n Nb Nb6 1 0.0000 0.0000 0.8348 1\n Nb Nb7 1 0.0000 0.0000 0.1652 1\n Si Si8 1 0.3333 0.6667 0.2500 1\n Si Si9 1 0.6667 0.3333 0.7500 1\n C C10 1 0.0000 0.0000 0.5000 1\n C C11 1 0.0000 0.0000 0.0000 1\n C C12 1 0.6667 0.3333 0.3865 1\n C C13 1 0.3333 0.6667 0.6135 1\n C C14 1 0.3333 0.6667 0.8865 1\n C C15 1 0.6667 0.3333 0.1135 1\n", + "output": "data_image0\n_chemical_formula_structural Nb8Si2C5\n_chemical_formula_sum \"Nb8 Si2 C5\"\n_cell_length_a 3.2060\n_cell_length_b 3.2060\n_cell_length_c 23.0049\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.3333 0.6667 0.4423 1.0000\n Nb Nb2 1.0000 0.6667 0.3333 0.5577 1.0000\n Nb Nb3 1.0000 0.6667 0.3333 0.9423 1.0000\n Nb Nb4 1.0000 0.3333 0.6667 0.0577 1.0000\n Nb Nb5 1.0000 0.0000 0.0000 0.3348 1.0000\n Nb Nb6 1.0000 0.0000 0.0000 0.6652 1.0000\n Nb Nb7 1.0000 0.0000 0.0000 0.8348 1.0000\n Nb Nb8 1.0000 0.0000 0.0000 0.1652 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.2500 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.7500 1.0000\n C C1 1.0000 0.0000 0.0000 0.5000 1.0000\n C C2 1.0000 0.0000 0.0000 0.0000 1.0000\n C C3 1.0000 0.6667 0.3333 0.3865 1.0000\n C C4 1.0000 0.3333 0.6667 0.6135 1.0000\n C C5 1.0000 0.3333 0.6667 0.8865 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hg5Br11N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2481\n_cell_length_b 10.2481\n_cell_length_c 6.9643\n_cell_angle_alpha 72.4931\n_cell_angle_beta 72.4931\n_cell_angle_gamma 101.8953\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg5Br11N\n_chemical_formula_sum 'Hg5 Br11 N1'\n_cell_volume 628.8598\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1483 0.4823 0.6839 1\n Hg Hg1 1 0.4823 0.1483 0.6839 1\n Hg Hg2 1 0.8517 0.5177 0.3161 1\n Hg Hg3 1 0.5177 0.8517 0.3161 1\n Hg Hg4 1 0.0000 0.0000 0.0000 1\n Br Br5 1 0.0790 0.3280 0.0716 1\n Br Br6 1 0.3280 0.0790 0.0716 1\n Br Br7 1 0.9210 0.6720 0.9284 1\n Br Br8 1 0.6720 0.9210 0.9284 1\n Br Br9 1 0.2042 0.6396 0.3021 1\n Br Br10 1 0.6396 0.2042 0.3021 1\n Br Br11 1 0.7958 0.3604 0.6979 1\n Br Br12 1 0.3604 0.7958 0.6979 1\n Br Br13 1 0.1442 0.1442 0.6052 1\n Br Br14 1 0.8558 0.8558 0.3948 1\n Br Br15 1 0.5000 0.5000 0.5000 1\n N N16 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Hg5Br10N\n_chemical_formula_sum \"Hg5 Br10 N1\"\n_cell_length_a 10.2481\n_cell_length_b 10.2481\n_cell_length_c 6.9643\n_cell_angle_alpha 72.4931\n_cell_angle_beta 72.4931\n_cell_angle_gamma 101.8953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1483 0.4823 0.6839 1.0000\n Hg Hg2 1.0000 0.4823 0.1483 0.6839 1.0000\n Hg Hg3 1.0000 0.8517 0.5177 0.3161 1.0000\n Hg Hg4 1.0000 0.5177 0.8517 0.3161 1.0000\n Hg Hg5 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.0790 0.3280 0.0716 1.0000\n Br Br2 1.0000 0.3280 0.0790 0.0716 1.0000\n Br Br3 1.0000 0.9210 0.6720 0.9284 1.0000\n Br Br4 1.0000 0.6720 0.9210 0.9284 1.0000\n Br Br5 1.0000 0.2042 0.6396 0.3021 1.0000\n Br Br6 1.0000 0.6396 0.2042 0.3021 1.0000\n Br Br7 1.0000 0.7958 0.3604 0.6979 1.0000\n Br Br8 1.0000 0.3604 0.7958 0.6979 1.0000\n Br Br9 1.0000 0.1442 0.1442 0.6052 1.0000\n Br Br10 1.0000 0.8558 0.8558 0.3948 1.0000\n N N1 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_UTlB5O11F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4358\n_cell_length_b 6.4400\n_cell_length_c 7.5238\n_cell_angle_alpha 88.0233\n_cell_angle_beta 73.1801\n_cell_angle_gamma 60.7654\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTlB5O11F\n_chemical_formula_sum 'U1 Tl1 B5 O11 F1'\n_cell_volume 258.3331\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.3746 0.4270 0.8822 1\n Tl Tl1 1 0.0304 0.8417 0.4151 1\n B B2 1 0.4851 0.8982 0.2705 1\n B B3 1 0.0305 0.1048 0.8899 1\n B B4 1 0.8217 0.8526 0.9909 1\n B B5 1 0.8173 0.5271 0.8030 1\n B B6 1 0.4357 0.9295 0.9525 1\n O O7 1 0.2357 0.1204 0.8890 1\n O O8 1 0.8333 0.2922 0.8477 1\n O O9 1 0.0323 0.8960 0.9376 1\n O O10 1 0.2861 0.4776 0.1352 1\n O O11 1 0.5447 0.6895 0.8520 1\n O O12 1 0.9357 0.5981 0.9099 1\n O O13 1 0.4636 0.3746 0.6321 1\n O O14 1 0.3875 0.8780 0.4533 1\n O O15 1 0.7177 0.8825 0.1992 1\n O O16 1 0.3434 0.9270 0.1538 1\n O O17 1 0.6248 0.0060 0.9096 1\n F F18 1 0.9336 0.5074 0.6073 1\n", + "output": "data_image0\n_chemical_formula_structural UTlB5O10F\n_chemical_formula_sum \"U1 Tl1 B5 O10 F1\"\n_cell_length_a 6.4358\n_cell_length_b 6.4400\n_cell_length_c 7.5238\n_cell_angle_alpha 88.0233\n_cell_angle_beta 73.1801\n_cell_angle_gamma 60.7654\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.3746 0.4270 0.8822 1.0000\n Tl Tl1 1.0000 0.0304 0.8417 0.4151 1.0000\n B B1 1.0000 0.4851 0.8982 0.2705 1.0000\n B B2 1.0000 0.0305 0.1048 0.8899 1.0000\n B B3 1.0000 0.8217 0.8526 0.9909 1.0000\n B B4 1.0000 0.8173 0.5271 0.8030 1.0000\n B B5 1.0000 0.4357 0.9295 0.9525 1.0000\n O O1 1.0000 0.2357 0.1204 0.8890 1.0000\n O O2 1.0000 0.8333 0.2922 0.8477 1.0000\n O O3 1.0000 0.0323 0.8960 0.9376 1.0000\n O O4 1.0000 0.2861 0.4776 0.1352 1.0000\n O O5 1.0000 0.5447 0.6895 0.8520 1.0000\n O O6 1.0000 0.9357 0.5981 0.9099 1.0000\n O O7 1.0000 0.4636 0.3746 0.6320 1.0000\n O O8 1.0000 0.3875 0.8780 0.4533 1.0000\n O O9 1.0000 0.7177 0.8825 0.1992 1.0000\n O O10 1.0000 0.3434 0.9270 0.1538 1.0000\n F F1 1.0000 0.9336 0.5074 0.6073 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Gd3Cu3Sb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3733\n_cell_length_b 8.3733\n_cell_length_c 8.3733\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd3Cu3Sb4\n_chemical_formula_sum 'Gd6 Cu6 Sb8'\n_cell_volume 451.9315\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.8750 0.2500 0.1250 1\n Gd Gd1 1 0.6250 0.7500 0.3750 1\n Gd Gd2 1 0.2500 0.1250 0.8750 1\n Gd Gd3 1 0.7500 0.3750 0.6250 1\n Gd Gd4 1 0.1250 0.8750 0.2500 1\n Gd Gd5 1 0.3750 0.6250 0.7500 1\n Cu Cu6 1 0.3750 0.2500 0.6250 1\n Cu Cu7 1 0.1250 0.7500 0.8750 1\n Cu Cu8 1 0.2500 0.6250 0.3750 1\n Cu Cu9 1 0.7500 0.8750 0.1250 1\n Cu Cu10 1 0.6250 0.3750 0.2500 1\n Cu Cu11 1 0.8750 0.1250 0.7500 1\n Sb Sb12 1 0.6591 0.5000 0.0000 1\n Sb Sb13 1 0.5000 0.0000 0.6591 1\n Sb Sb14 1 0.0000 0.6591 0.5000 1\n Sb Sb15 1 0.8409 0.8409 0.8409 1\n Sb Sb16 1 0.5000 0.0000 0.1591 1\n Sb Sb17 1 0.1591 0.5000 0.0000 1\n Sb Sb18 1 0.0000 0.1591 0.5000 1\n Sb Sb19 1 0.3409 0.3409 0.3409 1\n", + "output": "data_image0\n_chemical_formula_structural Gd5Cu6Sb8\n_chemical_formula_sum \"Gd5 Cu6 Sb8\"\n_cell_length_a 8.3733\n_cell_length_b 8.3733\n_cell_length_c 8.3733\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6250 0.7500 0.3750 1.0000\n Gd Gd2 1.0000 0.2500 0.1250 0.8750 1.0000\n Gd Gd3 1.0000 0.7500 0.3750 0.6250 1.0000\n Gd Gd4 1.0000 0.1250 0.8750 0.2500 1.0000\n Gd Gd5 1.0000 0.3750 0.6250 0.7500 1.0000\n Cu Cu1 1.0000 0.3750 0.2500 0.6250 1.0000\n Cu Cu2 1.0000 0.1250 0.7500 0.8750 1.0000\n Cu Cu3 1.0000 0.2500 0.6250 0.3750 1.0000\n Cu Cu4 1.0000 0.7500 0.8750 0.1250 1.0000\n Cu Cu5 1.0000 0.6250 0.3750 0.2500 1.0000\n Cu Cu6 1.0000 0.8750 0.1250 0.7500 1.0000\n Sb Sb1 1.0000 0.6591 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.5000 0.0000 0.6591 1.0000\n Sb Sb3 1.0000 0.0000 0.6591 0.5000 1.0000\n Sb Sb4 1.0000 0.8409 0.8409 0.8409 1.0000\n Sb Sb5 1.0000 0.5000 0.0000 0.1591 1.0000\n Sb Sb6 1.0000 0.1591 0.5000 0.0000 1.0000\n Sb Sb7 1.0000 0.0000 0.1591 0.5000 1.0000\n Sb Sb8 1.0000 0.3409 0.3409 0.3409 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0945\n_cell_length_b 6.6977\n_cell_length_c 8.3186\n_cell_angle_alpha 53.0299\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSeO4\n_chemical_formula_sum 'Ca4 Se4 O16'\n_cell_volume 315.8031\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.3503 0.8131 0.7789 1\n Ca Ca1 1 0.1497 0.8131 0.2789 1\n Ca Ca2 1 0.6497 0.1869 0.2211 1\n Ca Ca3 1 0.8503 0.1869 0.7211 1\n Se Se4 1 0.3379 0.3097 0.8053 1\n Se Se5 1 0.1621 0.3097 0.3053 1\n Se Se6 1 0.6621 0.6903 0.1947 1\n Se Se7 1 0.8379 0.6903 0.6947 1\n O O8 1 0.4999 0.1769 0.7552 1\n O O9 1 0.0001 0.1769 0.2552 1\n O O10 1 0.5001 0.8231 0.2448 1\n O O11 1 -0.0001 0.8231 0.7448 1\n O O12 1 0.1550 0.1168 0.8932 1\n O O13 1 0.3450 0.1168 0.3932 1\n O O14 1 0.8450 0.8832 0.1068 1\n O O15 1 0.6550 0.8832 0.6068 1\n O O16 1 0.3980 0.3423 0.9802 1\n O O17 1 0.1020 0.3423 0.4802 1\n O O18 1 0.6020 0.6577 0.0198 1\n O O19 1 0.8980 0.6577 0.5198 1\n O O20 1 0.2897 0.6001 0.6139 1\n O O21 1 0.2103 0.6001 0.1139 1\n O O22 1 0.7103 0.3999 0.3861 1\n O O23 1 0.7897 0.3999 0.8861 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Se4O15\n_chemical_formula_sum \"Ca4 Se4 O15\"\n_cell_length_a 7.0945\n_cell_length_b 6.6977\n_cell_length_c 8.3186\n_cell_angle_alpha 53.0299\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.3503 0.8131 0.7789 1.0000\n Ca Ca2 1.0000 0.1497 0.8131 0.2789 1.0000\n Ca Ca3 1.0000 0.6497 0.1869 0.2211 1.0000\n Ca Ca4 1.0000 0.8503 0.1869 0.7211 1.0000\n Se Se1 1.0000 0.3379 0.3097 0.8053 1.0000\n Se Se2 1.0000 0.1621 0.3097 0.3053 1.0000\n Se Se3 1.0000 0.6621 0.6903 0.1947 1.0000\n Se Se4 1.0000 0.8379 0.6903 0.6947 1.0000\n O O1 1.0000 0.4999 0.1769 0.7552 1.0000\n O O2 1.0000 0.0001 0.1769 0.2552 1.0000\n O O3 1.0000 0.5001 0.8231 0.2448 1.0000\n O O4 1.0000 0.9999 0.8231 0.7448 1.0000\n O O5 1.0000 0.1550 0.1168 0.8932 1.0000\n O O6 1.0000 0.3450 0.1168 0.3932 1.0000\n O O7 1.0000 0.8450 0.8832 0.1068 1.0000\n O O8 1.0000 0.6550 0.8832 0.6068 1.0000\n O O9 1.0000 0.3980 0.3423 0.9802 1.0000\n O O10 1.0000 0.6020 0.6577 0.0198 1.0000\n O O11 1.0000 0.8980 0.6577 0.5198 1.0000\n O O12 1.0000 0.2897 0.6001 0.6139 1.0000\n O O13 1.0000 0.2103 0.6001 0.1139 1.0000\n O O14 1.0000 0.7103 0.3999 0.3861 1.0000\n O O15 1.0000 0.7897 0.3999 0.8861 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaNbSe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8879\n_cell_length_b 6.8879\n_cell_length_c 7.5164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 110.3369\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbSe2O7\n_chemical_formula_sum 'Na2 Nb2 Se4 O14'\n_cell_volume 334.3735\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9800 0.9800 0.3646 1\n Na Na1 1 0.0200 0.0200 0.8646 1\n Nb Nb2 1 0.5119 0.5119 0.9004 1\n Nb Nb3 1 0.4881 0.4881 0.4004 1\n Se Se4 1 0.5647 0.9658 0.6262 1\n Se Se5 1 0.9658 0.5647 0.6262 1\n Se Se6 1 0.4353 0.0342 0.1262 1\n Se Se7 1 0.0342 0.4353 0.1262 1\n O O8 1 0.5466 0.7989 0.8104 1\n O O9 1 0.7989 0.5466 0.8104 1\n O O10 1 0.4534 0.2011 0.3104 1\n O O11 1 0.2011 0.4534 0.3104 1\n O O12 1 0.5437 0.7938 0.4445 1\n O O13 1 0.7938 0.5437 0.4445 1\n O O14 1 0.4563 0.2062 0.9445 1\n O O15 1 0.2062 0.4563 0.9445 1\n O O16 1 0.8192 0.0985 0.6222 1\n O O17 1 0.0985 0.8192 0.6222 1\n O O18 1 0.1808 0.9015 0.1222 1\n O O19 1 0.9015 0.1808 0.1222 1\n O O20 1 0.4129 0.4129 0.6314 1\n O O21 1 0.5871 0.5871 0.1314 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Nb2Se4O13\n_chemical_formula_sum \"Na2 Nb2 Se4 O13\"\n_cell_length_a 6.8879\n_cell_length_b 6.8879\n_cell_length_c 7.5164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 110.3369\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9800 0.9800 0.3646 1.0000\n Na Na2 1.0000 0.0200 0.0200 0.8646 1.0000\n Nb Nb1 1.0000 0.5119 0.5119 0.9004 1.0000\n Nb Nb2 1.0000 0.4881 0.4881 0.4004 1.0000\n Se Se1 1.0000 0.5647 0.9658 0.6262 1.0000\n Se Se2 1.0000 0.9658 0.5647 0.6262 1.0000\n Se Se3 1.0000 0.4353 0.0342 0.1262 1.0000\n Se Se4 1.0000 0.0342 0.4353 0.1262 1.0000\n O O1 1.0000 0.7989 0.5466 0.8104 1.0000\n O O2 1.0000 0.4534 0.2011 0.3104 1.0000\n O O3 1.0000 0.2011 0.4534 0.3104 1.0000\n O O4 1.0000 0.5437 0.7938 0.4445 1.0000\n O O5 1.0000 0.7938 0.5437 0.4445 1.0000\n O O6 1.0000 0.4563 0.2062 0.9445 1.0000\n O O7 1.0000 0.2062 0.4563 0.9445 1.0000\n O O8 1.0000 0.8192 0.0985 0.6222 1.0000\n O O9 1.0000 0.0985 0.8192 0.6222 1.0000\n O O10 1.0000 0.1808 0.9015 0.1222 1.0000\n O O11 1.0000 0.9015 0.1808 0.1222 1.0000\n O O12 1.0000 0.4129 0.4129 0.6314 1.0000\n O O13 1.0000 0.5871 0.5871 0.1314 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba(Sn2Ru)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.8849\n_cell_length_b 13.8849\n_cell_length_c 4.4789\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 145.5007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(Sn2Ru)3\n_chemical_formula_sum 'Ba2 Sn12 Ru6'\n_cell_volume 489.0834\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.4117 0.5883 0.2500 1\n Ba Ba1 1 0.5883 0.4117 0.7500 1\n Sn Sn2 1 0.8651 0.1349 0.2500 1\n Sn Sn3 1 0.1349 0.8651 0.7500 1\n Sn Sn4 1 0.2393 0.1475 0.2500 1\n Sn Sn5 1 0.1475 0.2393 0.7500 1\n Sn Sn6 1 0.7607 0.8525 0.7500 1\n Sn Sn7 1 0.8525 0.7607 0.2500 1\n Sn Sn8 1 0.2498 0.7502 0.2500 1\n Sn Sn9 1 0.7502 0.2498 0.7500 1\n Sn Sn10 1 0.4863 0.1329 0.2500 1\n Sn Sn11 1 0.1329 0.4863 0.7500 1\n Sn Sn12 1 0.5137 0.8671 0.7500 1\n Sn Sn13 1 0.8671 0.5137 0.2500 1\n Ru Ru14 1 0.5963 0.0266 0.2500 1\n Ru Ru15 1 0.0266 0.5963 0.7500 1\n Ru Ru16 1 0.4037 0.9734 0.7500 1\n Ru Ru17 1 0.9734 0.4037 0.2500 1\n Ru Ru18 1 0.9620 0.0380 0.2500 1\n Ru Ru19 1 0.0380 0.9620 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Sn11Ru6\n_chemical_formula_sum \"Ba2 Sn11 Ru6\"\n_cell_length_a 13.8849\n_cell_length_b 13.8849\n_cell_length_c 4.4789\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 145.5007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.4117 0.5883 0.2500 1.0000\n Ba Ba2 1.0000 0.5883 0.4117 0.7500 1.0000\n Sn Sn1 1.0000 0.8651 0.1349 0.2500 1.0000\n Sn Sn2 1.0000 0.1349 0.8651 0.7500 1.0000\n Sn Sn3 1.0000 0.2393 0.1475 0.2500 1.0000\n Sn Sn4 1.0000 0.1475 0.2393 0.7500 1.0000\n Sn Sn5 1.0000 0.7607 0.8525 0.7500 1.0000\n Sn Sn6 1.0000 0.8525 0.7607 0.2500 1.0000\n Sn Sn7 1.0000 0.2498 0.7502 0.2500 1.0000\n Sn Sn8 1.0000 0.7502 0.2498 0.7500 1.0000\n Sn Sn9 1.0000 0.4863 0.1329 0.2500 1.0000\n Sn Sn10 1.0000 0.1329 0.4863 0.7500 1.0000\n Sn Sn11 1.0000 0.8671 0.5137 0.2500 1.0000\n Ru Ru1 1.0000 0.5963 0.0266 0.2500 1.0000\n Ru Ru2 1.0000 0.0266 0.5963 0.7500 1.0000\n Ru Ru3 1.0000 0.4037 0.9734 0.7500 1.0000\n Ru Ru4 1.0000 0.9734 0.4037 0.2500 1.0000\n Ru Ru5 1.0000 0.9620 0.0380 0.2500 1.0000\n Ru Ru6 1.0000 0.0380 0.9620 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn2ClO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9359\n_cell_length_b 6.6854\n_cell_length_c 8.5024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2ClO3\n_chemical_formula_sum 'Mn8 Cl4 O12'\n_cell_volume 337.4084\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.5000 0.0000 1\n Mn Mn2 1 0.5000 0.5000 0.5000 1\n Mn Mn3 1 0.0000 0.0000 0.0000 1\n Mn Mn4 1 0.6944 0.2500 0.2489 1\n Mn Mn5 1 0.1944 0.2500 0.2511 1\n Mn Mn6 1 0.3056 0.7500 0.7511 1\n Mn Mn7 1 0.8056 0.7500 0.7489 1\n Cl Cl8 1 0.8359 0.7500 0.4713 1\n Cl Cl9 1 0.3359 0.7500 0.0287 1\n Cl Cl10 1 0.1641 0.2500 0.5287 1\n Cl Cl11 1 0.6641 0.2500 0.9713 1\n O O12 1 0.6804 0.2500 0.4769 1\n O O13 1 0.1804 0.2500 0.0231 1\n O O14 1 0.3196 0.7500 0.5231 1\n O O15 1 0.8196 0.7500 0.9769 1\n O O16 1 0.9482 0.0599 0.2257 1\n O O17 1 0.4482 0.4401 0.2743 1\n O O18 1 0.0518 0.5599 0.7743 1\n O O19 1 0.5518 0.9401 0.7257 1\n O O20 1 0.0518 0.9401 0.7743 1\n O O21 1 0.5518 0.5599 0.7257 1\n O O22 1 0.9482 0.4401 0.2257 1\n O O23 1 0.4482 0.0599 0.2743 1\n", + "output": "data_image0\n_chemical_formula_structural Mn8Cl4O11\n_chemical_formula_sum \"Mn8 Cl4 O11\"\n_cell_length_a 5.9359\n_cell_length_b 6.6854\n_cell_length_c 8.5024\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn3 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn4 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn5 1.0000 0.6944 0.2500 0.2489 1.0000\n Mn Mn6 1.0000 0.1944 0.2500 0.2511 1.0000\n Mn Mn7 1.0000 0.3056 0.7500 0.7511 1.0000\n Mn Mn8 1.0000 0.8056 0.7500 0.7489 1.0000\n Cl Cl1 1.0000 0.8359 0.7500 0.4713 1.0000\n Cl Cl2 1.0000 0.3359 0.7500 0.0287 1.0000\n Cl Cl3 1.0000 0.1641 0.2500 0.5287 1.0000\n Cl Cl4 1.0000 0.6641 0.2500 0.9713 1.0000\n O O1 1.0000 0.1804 0.2500 0.0231 1.0000\n O O2 1.0000 0.3196 0.7500 0.5231 1.0000\n O O3 1.0000 0.8196 0.7500 0.9769 1.0000\n O O4 1.0000 0.9482 0.0599 0.2257 1.0000\n O O5 1.0000 0.4482 0.4401 0.2743 1.0000\n O O6 1.0000 0.0518 0.5599 0.7743 1.0000\n O O7 1.0000 0.5518 0.9401 0.7257 1.0000\n O O8 1.0000 0.0518 0.9401 0.7743 1.0000\n O O9 1.0000 0.5518 0.5599 0.7257 1.0000\n O O10 1.0000 0.9482 0.4401 0.2257 1.0000\n O O11 1.0000 0.4482 0.0599 0.2743 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd3(SiNi3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7288\n_cell_length_b 7.7288\n_cell_length_c 7.7288\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3(SiNi3)2\n_chemical_formula_sum 'Nd6 Si4 Ni12'\n_cell_volume 355.4032\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.7155 0.7155 0.0000 1\n Nd Nd1 1 0.2845 0.0000 0.2845 1\n Nd Nd2 1 0.0000 0.2845 0.2845 1\n Nd Nd3 1 0.2845 0.2845 0.0000 1\n Nd Nd4 1 0.7155 0.0000 0.7155 1\n Nd Nd5 1 0.0000 0.7155 0.7155 1\n Si Si6 1 0.0000 0.0000 0.5000 1\n Si Si7 1 0.0000 0.5000 0.0000 1\n Si Si8 1 0.5000 0.0000 0.0000 1\n Si Si9 1 0.5000 0.5000 0.5000 1\n Ni Ni10 1 0.3307 0.3307 0.6614 1\n Ni Ni11 1 0.6693 0.0000 0.3307 1\n Ni Ni12 1 0.0000 0.6693 0.3307 1\n Ni Ni13 1 0.6693 0.3307 0.0000 1\n Ni Ni14 1 0.3307 0.6614 0.3307 1\n Ni Ni15 1 0.0000 0.3307 0.6693 1\n Ni Ni16 1 0.3307 0.6693 0.0000 1\n Ni Ni17 1 0.3307 0.0000 0.6693 1\n Ni Ni18 1 0.6614 0.3307 0.3307 1\n Ni Ni19 1 0.6693 0.6693 0.3386 1\n Ni Ni20 1 0.6693 0.3386 0.6693 1\n Ni Ni21 1 0.3386 0.6693 0.6693 1\n", + "output": "data_image0\n_chemical_formula_structural Nd6Si3Ni12\n_chemical_formula_sum \"Nd6 Si3 Ni12\"\n_cell_length_a 7.7288\n_cell_length_b 7.7288\n_cell_length_c 7.7288\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.7155 0.7155 0.0000 1.0000\n Nd Nd2 1.0000 0.2845 0.0000 0.2845 1.0000\n Nd Nd3 1.0000 0.0000 0.2845 0.2845 1.0000\n Nd Nd4 1.0000 0.2845 0.2845 0.0000 1.0000\n Nd Nd5 1.0000 0.7155 0.0000 0.7155 1.0000\n Nd Nd6 1.0000 0.0000 0.7155 0.7155 1.0000\n Si Si1 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si2 1.0000 0.5000 0.0000 0.0000 1.0000\n Si Si3 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni1 1.0000 0.3307 0.3307 0.6614 1.0000\n Ni Ni2 1.0000 0.6693 0.0000 0.3307 1.0000\n Ni Ni3 1.0000 0.0000 0.6693 0.3307 1.0000\n Ni Ni4 1.0000 0.6693 0.3307 0.0000 1.0000\n Ni Ni5 1.0000 0.3307 0.6614 0.3307 1.0000\n Ni Ni6 1.0000 0.0000 0.3307 0.6693 1.0000\n Ni Ni7 1.0000 0.3307 0.6693 0.0000 1.0000\n Ni Ni8 1.0000 0.3307 0.0000 0.6693 1.0000\n Ni Ni9 1.0000 0.6614 0.3307 0.3307 1.0000\n Ni Ni10 1.0000 0.6693 0.6693 0.3386 1.0000\n Ni Ni11 1.0000 0.6693 0.3386 0.6693 1.0000\n Ni Ni12 1.0000 0.3386 0.6693 0.6693 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zn(NO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2553\n_cell_length_b 5.4121\n_cell_length_c 8.5036\n_cell_angle_alpha 89.6570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(NO4)2\n_chemical_formula_sum 'Zn2 N4 O16'\n_cell_volume 287.8753\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5000 0.0000 0.0000 1\n Zn Zn1 1 0.0000 0.0000 0.5000 1\n N N2 1 0.8401 0.7527 0.8078 1\n N N3 1 0.3401 0.2473 0.6922 1\n N N4 1 0.1599 0.2473 0.1922 1\n N N5 1 0.6599 0.7527 0.3078 1\n O O6 1 0.8550 0.9761 0.7516 1\n O O7 1 0.3550 0.0239 0.7484 1\n O O8 1 0.1450 0.0239 0.2484 1\n O O9 1 0.6450 0.9761 0.2516 1\n O O10 1 0.9310 0.5824 0.7402 1\n O O11 1 0.4310 0.4176 0.7598 1\n O O12 1 0.0690 0.4176 0.2598 1\n O O13 1 0.5690 0.5824 0.2402 1\n O O14 1 0.7305 0.7179 0.9318 1\n O O15 1 0.2305 0.2821 0.5682 1\n O O16 1 0.2695 0.2821 0.0682 1\n O O17 1 0.7695 0.7179 0.4318 1\n O O18 1 0.2482 0.7899 0.0385 1\n O O19 1 0.7482 0.2101 0.4615 1\n O O20 1 0.7518 0.2101 0.9615 1\n O O21 1 0.2518 0.7899 0.5385 1\n", + "output": "data_image0\n_chemical_formula_structural Zn2N4O15\n_chemical_formula_sum \"Zn2 N4 O15\"\n_cell_length_a 6.2553\n_cell_length_b 5.4121\n_cell_length_c 8.5036\n_cell_angle_alpha 89.6570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.5000 0.0000 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.5000 1.0000\n N N1 1.0000 0.8401 0.7527 0.8078 1.0000\n N N2 1.0000 0.3401 0.2473 0.6922 1.0000\n N N3 1.0000 0.1599 0.2473 0.1922 1.0000\n N N4 1.0000 0.6599 0.7527 0.3078 1.0000\n O O1 1.0000 0.8550 0.9761 0.7516 1.0000\n O O2 1.0000 0.3550 0.0239 0.7484 1.0000\n O O3 1.0000 0.1450 0.0239 0.2484 1.0000\n O O4 1.0000 0.6450 0.9761 0.2516 1.0000\n O O5 1.0000 0.9310 0.5824 0.7402 1.0000\n O O6 1.0000 0.0690 0.4176 0.2598 1.0000\n O O7 1.0000 0.5690 0.5824 0.2402 1.0000\n O O8 1.0000 0.7305 0.7179 0.9318 1.0000\n O O9 1.0000 0.2305 0.2821 0.5682 1.0000\n O O10 1.0000 0.2695 0.2821 0.0682 1.0000\n O O11 1.0000 0.7695 0.7179 0.4318 1.0000\n O O12 1.0000 0.2482 0.7899 0.0385 1.0000\n O O13 1.0000 0.7482 0.2101 0.4615 1.0000\n O O14 1.0000 0.7518 0.2101 0.9615 1.0000\n O O15 1.0000 0.2518 0.7899 0.5385 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeIn2Pd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6929\n_cell_length_b 9.9513\n_cell_length_c 10.2659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeIn2Pd3\n_chemical_formula_sum 'Ce4 In8 Pd12'\n_cell_volume 479.4255\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.2500 0.4418 0.7301 1\n Ce Ce1 1 0.2500 0.0582 0.2301 1\n Ce Ce2 1 0.7500 0.5582 0.2699 1\n Ce Ce3 1 0.7500 0.9418 0.7699 1\n In In4 1 0.2500 0.8851 0.5168 1\n In In5 1 0.2500 0.6149 0.0168 1\n In In6 1 0.7500 0.1149 0.4832 1\n In In7 1 0.7500 0.3851 0.9832 1\n In In8 1 0.2500 0.1595 0.8953 1\n In In9 1 0.2500 0.3405 0.3953 1\n In In10 1 0.7500 0.8405 0.1047 1\n In In11 1 0.7500 0.6595 0.6047 1\n Pd Pd12 1 0.2500 0.1466 0.6199 1\n Pd Pd13 1 0.2500 0.3534 0.1199 1\n Pd Pd14 1 0.7500 0.8534 0.3801 1\n Pd Pd15 1 0.7500 0.6466 0.8801 1\n Pd Pd16 1 0.2500 0.7371 0.7437 1\n Pd Pd17 1 0.2500 0.7629 0.2437 1\n Pd Pd18 1 0.7500 0.2629 0.2563 1\n Pd Pd19 1 0.7500 0.2371 0.7563 1\n Pd Pd20 1 0.2500 0.8952 0.9735 1\n Pd Pd21 1 0.2500 0.6048 0.4735 1\n Pd Pd22 1 0.7500 0.1048 0.0265 1\n Pd Pd23 1 0.7500 0.3952 0.5265 1\n", + "output": "data_image0\n_chemical_formula_structural Ce3In8Pd12\n_chemical_formula_sum \"Ce3 In8 Pd12\"\n_cell_length_a 4.6929\n_cell_length_b 9.9513\n_cell_length_c 10.2659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.2500 0.0582 0.2301 1.0000\n Ce Ce2 1.0000 0.7500 0.5582 0.2699 1.0000\n Ce Ce3 1.0000 0.7500 0.9418 0.7699 1.0000\n In In1 1.0000 0.2500 0.8851 0.5168 1.0000\n In In2 1.0000 0.2500 0.6149 0.0168 1.0000\n In In3 1.0000 0.7500 0.1149 0.4832 1.0000\n In In4 1.0000 0.7500 0.3851 0.9832 1.0000\n In In5 1.0000 0.2500 0.1595 0.8953 1.0000\n In In6 1.0000 0.2500 0.3405 0.3953 1.0000\n In In7 1.0000 0.7500 0.8405 0.1047 1.0000\n In In8 1.0000 0.7500 0.6595 0.6047 1.0000\n Pd Pd1 1.0000 0.2500 0.1466 0.6199 1.0000\n Pd Pd2 1.0000 0.2500 0.3534 0.1199 1.0000\n Pd Pd3 1.0000 0.7500 0.8534 0.3801 1.0000\n Pd Pd4 1.0000 0.7500 0.6466 0.8801 1.0000\n Pd Pd5 1.0000 0.2500 0.7371 0.7437 1.0000\n Pd Pd6 1.0000 0.2500 0.7629 0.2437 1.0000\n Pd Pd7 1.0000 0.7500 0.2629 0.2563 1.0000\n Pd Pd8 1.0000 0.7500 0.2371 0.7563 1.0000\n Pd Pd9 1.0000 0.2500 0.8952 0.9735 1.0000\n Pd Pd10 1.0000 0.2500 0.6048 0.4735 1.0000\n Pd Pd11 1.0000 0.7500 0.1048 0.0265 1.0000\n Pd Pd12 1.0000 0.7500 0.3952 0.5265 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2Cr2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0453\n_cell_length_b 8.0453\n_cell_length_c 8.3723\n_cell_angle_alpha 87.0330\n_cell_angle_beta 87.0330\n_cell_angle_gamma 52.2915\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Cr2O7\n_chemical_formula_sum 'K4 Cr4 O14'\n_cell_volume 428.0171\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3528 0.3528 0.6888 1\n K K1 1 0.6472 0.6472 0.3112 1\n K K2 1 0.3505 0.3505 0.2195 1\n K K3 1 0.6495 0.6495 0.7805 1\n Cr Cr4 1 0.8650 0.8650 0.0071 1\n Cr Cr5 1 0.1350 0.1350 0.9929 1\n Cr Cr6 1 0.8902 0.8902 0.5814 1\n Cr Cr7 1 0.1098 0.1098 0.4186 1\n O O8 1 0.0959 0.7207 0.0873 1\n O O9 1 0.2793 0.9041 0.9127 1\n O O10 1 0.9041 0.2793 0.9127 1\n O O11 1 0.7207 0.0959 0.0873 1\n O O12 1 0.8928 0.8928 0.7981 1\n O O13 1 0.1072 0.1072 0.2019 1\n O O14 1 0.1638 0.7372 0.4863 1\n O O15 1 0.2628 0.8362 0.5137 1\n O O16 1 0.8362 0.2628 0.5137 1\n O O17 1 0.7372 0.1638 0.4863 1\n O O18 1 0.7511 0.7511 0.0426 1\n O O19 1 0.2489 0.2489 0.9574 1\n O O20 1 0.7790 0.7790 0.5311 1\n O O21 1 0.2210 0.2210 0.4689 1\n", + "output": "data_image0\n_chemical_formula_structural K4Cr4O13\n_chemical_formula_sum \"K4 Cr4 O13\"\n_cell_length_a 8.0453\n_cell_length_b 8.0453\n_cell_length_c 8.3723\n_cell_angle_alpha 87.0330\n_cell_angle_beta 87.0330\n_cell_angle_gamma 52.2915\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3528 0.3528 0.6888 1.0000\n K K2 1.0000 0.6472 0.6472 0.3112 1.0000\n K K3 1.0000 0.3505 0.3505 0.2195 1.0000\n K K4 1.0000 0.6495 0.6495 0.7805 1.0000\n Cr Cr1 1.0000 0.8650 0.8650 0.0071 1.0000\n Cr Cr2 1.0000 0.1350 0.1350 0.9929 1.0000\n Cr Cr3 1.0000 0.8902 0.8902 0.5814 1.0000\n Cr Cr4 1.0000 0.1098 0.1098 0.4186 1.0000\n O O1 1.0000 0.0959 0.7207 0.0873 1.0000\n O O2 1.0000 0.9041 0.2793 0.9127 1.0000\n O O3 1.0000 0.7207 0.0959 0.0873 1.0000\n O O4 1.0000 0.8928 0.8928 0.7981 1.0000\n O O5 1.0000 0.1072 0.1072 0.2019 1.0000\n O O6 1.0000 0.1638 0.7372 0.4863 1.0000\n O O7 1.0000 0.2628 0.8362 0.5137 1.0000\n O O8 1.0000 0.8362 0.2628 0.5137 1.0000\n O O9 1.0000 0.7372 0.1638 0.4863 1.0000\n O O10 1.0000 0.7511 0.7511 0.0426 1.0000\n O O11 1.0000 0.2489 0.2489 0.9574 1.0000\n O O12 1.0000 0.7790 0.7790 0.5311 1.0000\n O O13 1.0000 0.2210 0.2210 0.4689 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_VO2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8414\n_cell_length_b 5.4138\n_cell_length_c 7.3022\n_cell_angle_alpha 73.4270\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2F3\n_chemical_formula_sum 'V4 O8 F12'\n_cell_volume 372.8987\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.0000 0.0000 1\n V V1 1 0.5000 0.0000 0.5000 1\n V V2 1 0.0000 0.5000 0.5000 1\n V V3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.3787 0.7768 0.4457 1\n O O5 1 0.8787 0.2232 0.0543 1\n O O6 1 0.6213 0.2232 0.5543 1\n O O7 1 0.1213 0.7768 0.9457 1\n O O8 1 0.6367 0.8450 0.4048 1\n O O9 1 0.1367 0.1550 0.0952 1\n O O10 1 0.3633 0.1550 0.5952 1\n O O11 1 0.8633 0.8450 0.9048 1\n F F12 1 0.9685 0.7573 0.2654 1\n F F13 1 0.4685 0.2427 0.2346 1\n F F14 1 0.0315 0.2427 0.7346 1\n F F15 1 0.5315 0.7573 0.7654 1\n F F16 1 0.3868 0.7120 0.0748 1\n F F17 1 0.8868 0.2880 0.4252 1\n F F18 1 0.6132 0.2880 0.9252 1\n F F19 1 0.1132 0.7120 0.5748 1\n F F20 1 0.6390 0.6215 0.1066 1\n F F21 1 0.1390 0.3785 0.3934 1\n F F22 1 0.3610 0.3785 0.8934 1\n F F23 1 0.8610 0.6215 0.6066 1\n", + "output": "data_image0\n_chemical_formula_structural V4O7F12\n_chemical_formula_sum \"V4 O7 F12\"\n_cell_length_a 9.8414\n_cell_length_b 5.4138\n_cell_length_c 7.3022\n_cell_angle_alpha 73.4270\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.5000 0.5000 1.0000\n V V4 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.8787 0.2232 0.0543 1.0000\n O O2 1.0000 0.6213 0.2232 0.5543 1.0000\n O O3 1.0000 0.1213 0.7768 0.9457 1.0000\n O O4 1.0000 0.6367 0.8450 0.4048 1.0000\n O O5 1.0000 0.1367 0.1550 0.0952 1.0000\n O O6 1.0000 0.3633 0.1550 0.5952 1.0000\n O O7 1.0000 0.8633 0.8450 0.9048 1.0000\n F F1 1.0000 0.9685 0.7573 0.2654 1.0000\n F F2 1.0000 0.4685 0.2427 0.2346 1.0000\n F F3 1.0000 0.0315 0.2427 0.7346 1.0000\n F F4 1.0000 0.5315 0.7573 0.7654 1.0000\n F F5 1.0000 0.3868 0.7120 0.0748 1.0000\n F F6 1.0000 0.8868 0.2880 0.4252 1.0000\n F F7 1.0000 0.6132 0.2880 0.9252 1.0000\n F F8 1.0000 0.1132 0.7120 0.5748 1.0000\n F F9 1.0000 0.6390 0.6215 0.1066 1.0000\n F F10 1.0000 0.1390 0.3785 0.3934 1.0000\n F F11 1.0000 0.3610 0.3785 0.8934 1.0000\n F F12 1.0000 0.8610 0.6215 0.6066 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Eu2Co12P7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5835\n_cell_length_b 9.1050\n_cell_length_c 9.0870\n_cell_angle_alpha 120.1097\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2Co12P7\n_chemical_formula_sum 'Eu2 Co12 P7'\n_cell_volume 256.4832\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0000 0.6665 0.3336 1\n Eu Eu1 1 0.5000 0.3336 0.6666 1\n Co Co2 1 0.0000 0.3759 0.9437 1\n Co Co3 1 0.0000 0.0560 0.4318 1\n Co Co4 1 0.0000 0.5680 0.6241 1\n Co Co5 1 0.0000 0.8814 0.7294 1\n Co Co6 1 0.0000 0.2706 0.1520 1\n Co Co7 1 0.0000 0.8479 0.1186 1\n Co Co8 1 0.5000 0.9495 0.5678 1\n Co Co9 1 0.5000 0.4322 0.3822 1\n Co Co10 1 0.5000 0.6178 0.0502 1\n Co Co11 1 0.5000 0.1323 0.8959 1\n Co Co12 1 0.5000 0.1033 0.2348 1\n Co Co13 1 0.5000 0.7652 0.8687 1\n P P14 1 0.0000 0.1100 0.7076 1\n P P15 1 0.0000 0.2923 0.4024 1\n P P16 1 0.0000 0.5977 0.8899 1\n P P17 1 0.5000 0.7090 0.6019 1\n P P18 1 0.5000 0.3983 0.1070 1\n P P19 1 0.5000 0.8930 0.2912 1\n P P20 1 0.0000 0.9999 0.0005 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2Co11P7\n_chemical_formula_sum \"Eu2 Co11 P7\"\n_cell_length_a 3.5835\n_cell_length_b 9.1050\n_cell_length_c 9.0870\n_cell_angle_alpha 120.1097\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0000 0.6665 0.3336 1.0000\n Eu Eu2 1.0000 0.5000 0.3336 0.6666 1.0000\n Co Co1 1.0000 0.0000 0.3759 0.9437 1.0000\n Co Co2 1.0000 0.0000 0.0560 0.4318 1.0000\n Co Co3 1.0000 0.0000 0.8814 0.7294 1.0000\n Co Co4 1.0000 0.0000 0.2706 0.1520 1.0000\n Co Co5 1.0000 0.0000 0.8479 0.1186 1.0000\n Co Co6 1.0000 0.5000 0.9495 0.5678 1.0000\n Co Co7 1.0000 0.5000 0.4322 0.3822 1.0000\n Co Co8 1.0000 0.5000 0.6178 0.0502 1.0000\n Co Co9 1.0000 0.5000 0.1323 0.8959 1.0000\n Co Co10 1.0000 0.5000 0.1033 0.2348 1.0000\n Co Co11 1.0000 0.5000 0.7652 0.8687 1.0000\n P P1 1.0000 0.0000 0.1100 0.7076 1.0000\n P P2 1.0000 0.0000 0.2923 0.4024 1.0000\n P P3 1.0000 0.0000 0.5977 0.8899 1.0000\n P P4 1.0000 0.5000 0.7090 0.6019 1.0000\n P P5 1.0000 0.5000 0.3983 0.1070 1.0000\n P P6 1.0000 0.5000 0.8930 0.2912 1.0000\n P P7 1.0000 0.0000 0.9999 0.0005 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5594\n_cell_length_b 7.7604\n_cell_length_c 9.7849\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba8 C16'\n_cell_volume 422.1516\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.0043 0.3201 1\n Ba Ba1 1 0.2500 0.5043 0.1799 1\n Ba Ba2 1 0.7500 0.9957 0.6800 1\n Ba Ba3 1 0.7500 0.4957 0.8200 1\n Ba Ba4 1 0.2500 0.8548 0.9025 1\n Ba Ba5 1 0.2500 0.3548 0.5975 1\n Ba Ba6 1 0.7500 0.1452 0.0975 1\n Ba Ba7 1 0.7500 0.6452 0.4025 1\n C C8 1 0.2500 0.3726 0.9085 1\n C C9 1 0.2500 0.8726 0.5915 1\n C C10 1 0.7500 0.6274 0.0915 1\n C C11 1 0.7500 0.1274 0.4085 1\n C C12 1 0.2500 0.2105 0.0028 1\n C C13 1 0.2500 0.7105 0.4972 1\n C C14 1 0.7500 0.7895 0.9972 1\n C C15 1 0.7500 0.2895 0.5028 1\n C C16 1 0.1087 0.2076 0.8644 1\n C C17 1 0.3913 0.7076 0.6356 1\n C C18 1 0.6087 0.7924 0.1356 1\n C C19 1 0.8913 0.2924 0.3644 1\n C C20 1 0.8913 0.7924 0.1356 1\n C C21 1 0.6087 0.2924 0.3644 1\n C C22 1 0.3913 0.2076 0.8644 1\n C C23 1 0.1087 0.7076 0.6356 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8C15\n_chemical_formula_sum \"Ba8 C15\"\n_cell_length_a 5.5594\n_cell_length_b 7.7604\n_cell_length_c 9.7849\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.0043 0.3201 1.0000\n Ba Ba2 1.0000 0.2500 0.5043 0.1799 1.0000\n Ba Ba3 1.0000 0.7500 0.9957 0.6800 1.0000\n Ba Ba4 1.0000 0.7500 0.4957 0.8200 1.0000\n Ba Ba5 1.0000 0.2500 0.8548 0.9025 1.0000\n Ba Ba6 1.0000 0.2500 0.3548 0.5975 1.0000\n Ba Ba7 1.0000 0.7500 0.1452 0.0975 1.0000\n Ba Ba8 1.0000 0.7500 0.6452 0.4025 1.0000\n C C1 1.0000 0.2500 0.3726 0.9085 1.0000\n C C2 1.0000 0.2500 0.8726 0.5915 1.0000\n C C3 1.0000 0.7500 0.6274 0.0915 1.0000\n C C4 1.0000 0.7500 0.1274 0.4085 1.0000\n C C5 1.0000 0.2500 0.2105 0.0028 1.0000\n C C6 1.0000 0.2500 0.7105 0.4972 1.0000\n C C7 1.0000 0.7500 0.7895 0.9972 1.0000\n C C8 1.0000 0.7500 0.2895 0.5028 1.0000\n C C9 1.0000 0.3913 0.7076 0.6356 1.0000\n C C10 1.0000 0.6087 0.7924 0.1356 1.0000\n C C11 1.0000 0.8913 0.2924 0.3644 1.0000\n C C12 1.0000 0.8913 0.7924 0.1356 1.0000\n C C13 1.0000 0.6087 0.2924 0.3644 1.0000\n C C14 1.0000 0.3913 0.2076 0.8644 1.0000\n C C15 1.0000 0.1087 0.7076 0.6356 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiEr(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8890\n_cell_length_b 5.0884\n_cell_length_c 10.9575\n_cell_angle_alpha 66.4704\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiEr(WO4)2\n_chemical_formula_sum 'Li2 Er2 W4 O16'\n_cell_volume 301.0463\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2471 0.5000 0.7500 1\n Li Li1 1 0.7529 0.5000 0.2500 1\n Er Er2 1 0.6852 0.0000 0.7500 1\n Er Er3 1 0.3148 0.0000 0.2500 1\n W W4 1 0.1768 0.2356 0.5139 1\n W W5 1 0.8232 0.7644 0.4861 1\n W W6 1 0.1768 0.7644 0.9861 1\n W W7 1 0.8232 0.2356 0.0139 1\n O O8 1 0.6276 0.7890 0.6099 1\n O O9 1 0.3724 0.2110 0.3901 1\n O O10 1 0.6276 0.2110 0.8901 1\n O O11 1 0.3724 0.7890 0.1099 1\n O O12 1 0.3726 0.2704 0.6360 1\n O O13 1 0.6274 0.7296 0.3640 1\n O O14 1 0.3726 0.7296 0.8640 1\n O O15 1 0.6274 0.2704 0.1360 1\n O O16 1 0.0848 0.8500 0.6123 1\n O O17 1 0.9152 0.1500 0.3877 1\n O O18 1 0.0848 0.1500 0.8877 1\n O O19 1 0.9152 0.8500 0.1123 1\n O O20 1 0.8900 0.3502 0.5976 1\n O O21 1 0.1100 0.6498 0.4024 1\n O O22 1 0.8900 0.6498 0.9024 1\n O O23 1 0.1100 0.3502 0.0976 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Er2W4O15\n_chemical_formula_sum \"Li2 Er2 W4 O15\"\n_cell_length_a 5.8890\n_cell_length_b 5.0884\n_cell_length_c 10.9575\n_cell_angle_alpha 66.4704\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2471 0.5000 0.7500 1.0000\n Li Li2 1.0000 0.7529 0.5000 0.2500 1.0000\n Er Er1 1.0000 0.6852 0.0000 0.7500 1.0000\n Er Er2 1.0000 0.3148 0.0000 0.2500 1.0000\n W W1 1.0000 0.1768 0.2356 0.5139 1.0000\n W W2 1.0000 0.8232 0.7644 0.4861 1.0000\n W W3 1.0000 0.1768 0.7644 0.9861 1.0000\n W W4 1.0000 0.8232 0.2356 0.0139 1.0000\n O O1 1.0000 0.6276 0.7890 0.6099 1.0000\n O O2 1.0000 0.3724 0.2110 0.3901 1.0000\n O O3 1.0000 0.6276 0.2110 0.8901 1.0000\n O O4 1.0000 0.3724 0.7890 0.1099 1.0000\n O O5 1.0000 0.3726 0.2704 0.6360 1.0000\n O O6 1.0000 0.6274 0.7296 0.3640 1.0000\n O O7 1.0000 0.3726 0.7296 0.8640 1.0000\n O O8 1.0000 0.6274 0.2704 0.1360 1.0000\n O O9 1.0000 0.0848 0.8500 0.6123 1.0000\n O O10 1.0000 0.9152 0.1500 0.3877 1.0000\n O O11 1.0000 0.0848 0.1500 0.8877 1.0000\n O O12 1.0000 0.9152 0.8500 0.1123 1.0000\n O O13 1.0000 0.8900 0.3502 0.5976 1.0000\n O O14 1.0000 0.1100 0.6498 0.4024 1.0000\n O O15 1.0000 0.8900 0.6498 0.9024 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba4Li2(CdP2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2856\n_cell_length_b 10.2856\n_cell_length_c 16.9674\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.6315\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Li2(CdP2)3\n_chemical_formula_sum 'Ba8 Li4 Cd6 P12'\n_cell_volume 769.0647\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.9838 0.0162 0.3777 1\n Ba Ba1 1 0.0162 0.9838 0.6223 1\n Ba Ba2 1 0.9838 0.0162 0.1223 1\n Ba Ba3 1 0.0162 0.9838 0.8777 1\n Ba Ba4 1 0.8284 0.1716 0.9316 1\n Ba Ba5 1 0.1716 0.8284 0.0684 1\n Ba Ba6 1 0.8284 0.1716 0.5684 1\n Ba Ba7 1 0.1716 0.8284 0.4316 1\n Li Li8 1 0.8492 0.1508 0.2500 1\n Li Li9 1 0.1508 0.8492 0.7500 1\n Li Li10 1 0.5630 0.4370 0.2500 1\n Li Li11 1 0.4370 0.5630 0.7500 1\n Cd Cd12 1 0.3495 0.6505 0.3743 1\n Cd Cd13 1 0.6505 0.3495 0.6257 1\n Cd Cd14 1 0.3495 0.6505 0.1257 1\n Cd Cd15 1 0.6505 0.3495 0.8743 1\n Cd Cd16 1 0.7039 0.2961 0.2500 1\n Cd Cd17 1 0.2961 0.7039 0.7500 1\n P P18 1 0.7805 0.2195 0.3815 1\n P P19 1 0.2195 0.7805 0.6185 1\n P P20 1 0.7805 0.2195 0.1185 1\n P P21 1 0.2195 0.7805 0.8815 1\n P P22 1 0.5558 0.4442 0.4888 1\n P P23 1 0.4442 0.5558 0.5112 1\n P P24 1 0.5558 0.4442 0.0112 1\n P P25 1 0.4442 0.5558 0.9888 1\n P P26 1 0.4303 0.5697 0.2500 1\n P P27 1 0.5697 0.4303 0.7500 1\n P P28 1 0.1203 0.8797 0.2500 1\n P P29 1 0.8797 0.1203 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Li4Cd5P12\n_chemical_formula_sum \"Ba8 Li4 Cd5 P12\"\n_cell_length_a 10.2856\n_cell_length_b 10.2856\n_cell_length_c 16.9674\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.6315\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.9838 0.0162 0.3777 1.0000\n Ba Ba2 1.0000 0.0162 0.9838 0.6223 1.0000\n Ba Ba3 1.0000 0.9838 0.0162 0.1223 1.0000\n Ba Ba4 1.0000 0.0162 0.9838 0.8777 1.0000\n Ba Ba5 1.0000 0.8284 0.1716 0.9316 1.0000\n Ba Ba6 1.0000 0.1716 0.8284 0.0684 1.0000\n Ba Ba7 1.0000 0.8284 0.1716 0.5684 1.0000\n Ba Ba8 1.0000 0.1716 0.8284 0.4316 1.0000\n Li Li1 1.0000 0.8492 0.1508 0.2500 1.0000\n Li Li2 1.0000 0.1508 0.8492 0.7500 1.0000\n Li Li3 1.0000 0.5630 0.4370 0.2500 1.0000\n Li Li4 1.0000 0.4370 0.5630 0.7500 1.0000\n Cd Cd1 1.0000 0.3495 0.6505 0.3743 1.0000\n Cd Cd2 1.0000 0.6505 0.3495 0.6257 1.0000\n Cd Cd3 1.0000 0.3495 0.6505 0.1257 1.0000\n Cd Cd4 1.0000 0.7039 0.2961 0.2500 1.0000\n Cd Cd5 1.0000 0.2961 0.7039 0.7500 1.0000\n P P1 1.0000 0.7805 0.2195 0.3815 1.0000\n P P2 1.0000 0.2195 0.7805 0.6185 1.0000\n P P3 1.0000 0.7805 0.2195 0.1185 1.0000\n P P4 1.0000 0.2195 0.7805 0.8815 1.0000\n P P5 1.0000 0.5558 0.4442 0.4888 1.0000\n P P6 1.0000 0.4442 0.5558 0.5112 1.0000\n P P7 1.0000 0.5558 0.4442 0.0112 1.0000\n P P8 1.0000 0.4442 0.5558 0.9888 1.0000\n P P9 1.0000 0.4303 0.5697 0.2500 1.0000\n P P10 1.0000 0.5697 0.4303 0.7500 1.0000\n P P11 1.0000 0.1203 0.8797 0.2500 1.0000\n P P12 1.0000 0.8797 0.1203 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbBaPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8325\n_cell_length_b 10.2143\n_cell_length_c 11.7277\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBaPS4\n_chemical_formula_sum 'Rb4 Ba4 P4 S16'\n_cell_volume 818.4648\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2500 0.8458 0.9157 1\n Rb Rb1 1 0.2500 0.6542 0.4157 1\n Rb Rb2 1 0.7500 0.1542 0.0843 1\n Rb Rb3 1 0.7500 0.3458 0.5843 1\n Ba Ba4 1 0.2500 0.3944 0.8510 1\n Ba Ba5 1 0.2500 0.1056 0.3510 1\n Ba Ba6 1 0.7500 0.6056 0.1490 1\n Ba Ba7 1 0.7500 0.8944 0.6490 1\n P P8 1 0.2500 0.1074 0.6841 1\n P P9 1 0.2500 0.3926 0.1841 1\n P P10 1 0.7500 0.8926 0.3159 1\n P P11 1 0.7500 0.6074 0.8159 1\n S S12 1 0.4945 0.1154 0.7841 1\n S S13 1 0.0055 0.3846 0.2841 1\n S S14 1 0.9945 0.8846 0.2159 1\n S S15 1 0.5055 0.6154 0.7159 1\n S S16 1 0.5055 0.8846 0.2159 1\n S S17 1 0.9945 0.6154 0.7159 1\n S S18 1 0.0055 0.1154 0.7841 1\n S S19 1 0.4945 0.3846 0.2841 1\n S S20 1 0.2500 0.2714 0.5815 1\n S S21 1 0.2500 0.2286 0.0815 1\n S S22 1 0.7500 0.7286 0.4185 1\n S S23 1 0.7500 0.7714 0.9185 1\n S S24 1 0.2500 0.9363 0.5902 1\n S S25 1 0.2500 0.5637 0.0902 1\n S S26 1 0.7500 0.0637 0.4098 1\n S S27 1 0.7500 0.4363 0.9098 1\n", + "output": "data_image0\n_chemical_formula_structural Rb3Ba4P4S16\n_chemical_formula_sum \"Rb3 Ba4 P4 S16\"\n_cell_length_a 6.8325\n_cell_length_b 10.2143\n_cell_length_c 11.7277\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2500 0.6542 0.4157 1.0000\n Rb Rb2 1.0000 0.7500 0.1542 0.0843 1.0000\n Rb Rb3 1.0000 0.7500 0.3458 0.5843 1.0000\n Ba Ba1 1.0000 0.2500 0.3944 0.8510 1.0000\n Ba Ba2 1.0000 0.2500 0.1056 0.3510 1.0000\n Ba Ba3 1.0000 0.7500 0.6056 0.1490 1.0000\n Ba Ba4 1.0000 0.7500 0.8944 0.6490 1.0000\n P P1 1.0000 0.2500 0.1074 0.6841 1.0000\n P P2 1.0000 0.2500 0.3926 0.1841 1.0000\n P P3 1.0000 0.7500 0.8926 0.3159 1.0000\n P P4 1.0000 0.7500 0.6074 0.8159 1.0000\n S S1 1.0000 0.4945 0.1154 0.7841 1.0000\n S S2 1.0000 0.0055 0.3846 0.2841 1.0000\n S S3 1.0000 0.9945 0.8846 0.2159 1.0000\n S S4 1.0000 0.5055 0.6154 0.7159 1.0000\n S S5 1.0000 0.5055 0.8846 0.2159 1.0000\n S S6 1.0000 0.9945 0.6154 0.7159 1.0000\n S S7 1.0000 0.0055 0.1154 0.7841 1.0000\n S S8 1.0000 0.4945 0.3846 0.2841 1.0000\n S S9 1.0000 0.2500 0.2714 0.5815 1.0000\n S S10 1.0000 0.2500 0.2286 0.0815 1.0000\n S S11 1.0000 0.7500 0.7286 0.4185 1.0000\n S S12 1.0000 0.7500 0.7714 0.9185 1.0000\n S S13 1.0000 0.2500 0.9363 0.5902 1.0000\n S S14 1.0000 0.2500 0.5637 0.0902 1.0000\n S S15 1.0000 0.7500 0.0637 0.4098 1.0000\n S S16 1.0000 0.7500 0.4363 0.9098 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbInTe3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8733\n_cell_length_b 7.7531\n_cell_length_c 11.3423\n_cell_angle_alpha 100.5979\n_cell_angle_beta 89.4150\n_cell_angle_gamma 109.5094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInTe3O8\n_chemical_formula_sum 'Rb2 In2 Te6 O16'\n_cell_volume 477.8020\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.8391 0.1193 0.1669 1\n Rb Rb1 1 0.1609 0.8807 0.8331 1\n In In2 1 0.5000 0.5000 0.0000 1\n In In3 1 0.0000 0.5000 0.5000 1\n Te Te4 1 0.2222 0.9921 0.4188 1\n Te Te5 1 0.7778 0.0079 0.5812 1\n Te Te6 1 0.0698 0.6772 0.1496 1\n Te Te7 1 0.9302 0.3228 0.8504 1\n Te Te8 1 0.5165 0.5260 0.3353 1\n Te Te9 1 0.4835 0.4740 0.6647 1\n O O10 1 0.1861 0.7389 0.4167 1\n O O11 1 0.8139 0.2611 0.5833 1\n O O12 1 0.2400 0.9326 0.2301 1\n O O13 1 0.7600 0.0674 0.7699 1\n O O14 1 0.8876 0.9692 0.3961 1\n O O15 1 0.1124 0.0308 0.6039 1\n O O16 1 0.2704 0.6790 0.0171 1\n O O17 1 0.7296 0.3210 0.9829 1\n O O18 1 0.8227 0.7359 0.0770 1\n O O19 1 0.1773 0.2641 0.9230 1\n O O20 1 0.3901 0.4263 0.1742 1\n O O21 1 0.6099 0.5737 0.8258 1\n O O22 1 0.2487 0.3700 0.4073 1\n O O23 1 0.7513 0.6300 0.5927 1\n O O24 1 0.7302 0.3906 0.3452 1\n O O25 1 0.2698 0.6094 0.6548 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2InTe6O16\n_chemical_formula_sum \"Rb2 In1 Te6 O16\"\n_cell_length_a 5.8733\n_cell_length_b 7.7531\n_cell_length_c 11.3423\n_cell_angle_alpha 100.5979\n_cell_angle_beta 89.4150\n_cell_angle_gamma 109.5094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.8391 0.1193 0.1669 1.0000\n Rb Rb2 1.0000 0.1609 0.8807 0.8331 1.0000\n In In1 1.0000 0.0000 0.5000 0.5000 1.0000\n Te Te1 1.0000 0.2222 0.9921 0.4188 1.0000\n Te Te2 1.0000 0.7778 0.0079 0.5812 1.0000\n Te Te3 1.0000 0.0698 0.6772 0.1496 1.0000\n Te Te4 1.0000 0.9302 0.3228 0.8504 1.0000\n Te Te5 1.0000 0.5165 0.5260 0.3353 1.0000\n Te Te6 1.0000 0.4835 0.4740 0.6647 1.0000\n O O1 1.0000 0.1861 0.7389 0.4167 1.0000\n O O2 1.0000 0.8139 0.2611 0.5833 1.0000\n O O3 1.0000 0.2400 0.9326 0.2301 1.0000\n O O4 1.0000 0.7600 0.0674 0.7699 1.0000\n O O5 1.0000 0.8876 0.9692 0.3961 1.0000\n O O6 1.0000 0.1124 0.0308 0.6039 1.0000\n O O7 1.0000 0.2704 0.6790 0.0171 1.0000\n O O8 1.0000 0.7296 0.3210 0.9829 1.0000\n O O9 1.0000 0.8227 0.7359 0.0770 1.0000\n O O10 1.0000 0.1773 0.2641 0.9230 1.0000\n O O11 1.0000 0.3901 0.4263 0.1742 1.0000\n O O12 1.0000 0.6099 0.5737 0.8258 1.0000\n O O13 1.0000 0.2487 0.3700 0.4073 1.0000\n O O14 1.0000 0.7513 0.6300 0.5927 1.0000\n O O15 1.0000 0.7302 0.3906 0.3452 1.0000\n O O16 1.0000 0.2698 0.6094 0.6548 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_PWO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4354\n_cell_length_b 6.6641\n_cell_length_c 11.4608\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PWO5\n_chemical_formula_sum 'P4 W4 O20'\n_cell_volume 415.1332\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.7500 0.9722 0.1558 1\n P P1 1 0.2500 0.0278 0.8442 1\n P P2 1 0.7500 0.5278 0.6558 1\n P P3 1 0.2500 0.4722 0.3442 1\n W W4 1 0.7500 0.3280 0.9383 1\n W W5 1 0.2500 0.6720 0.0617 1\n W W6 1 0.7500 0.1720 0.4383 1\n W W7 1 0.2500 0.8280 0.5617 1\n O O8 1 0.7500 0.3291 0.5886 1\n O O9 1 0.2500 0.6709 0.4114 1\n O O10 1 0.7500 0.1709 0.0886 1\n O O11 1 0.2500 0.8291 0.9114 1\n O O12 1 0.7500 0.0087 0.2877 1\n O O13 1 0.2500 0.9913 0.7123 1\n O O14 1 0.7500 0.4913 0.7877 1\n O O15 1 0.2500 0.5087 0.2123 1\n O O16 1 0.4828 0.3491 0.3735 1\n O O17 1 0.9828 0.6509 0.6265 1\n O O18 1 0.5172 0.6509 0.6265 1\n O O19 1 0.0172 0.3491 0.3735 1\n O O20 1 0.5172 0.8491 0.1265 1\n O O21 1 0.0172 0.1509 0.8735 1\n O O22 1 0.4828 0.1509 0.8735 1\n O O23 1 0.9828 0.8491 0.1265 1\n O O24 1 0.5000 0.0000 0.5000 1\n O O25 1 0.0000 0.0000 0.5000 1\n O O26 1 0.5000 0.5000 0.0000 1\n O O27 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural P4W3O20\n_chemical_formula_sum \"P4 W3 O20\"\n_cell_length_a 5.4354\n_cell_length_b 6.6641\n_cell_length_c 11.4608\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.7500 0.9722 0.1558 1.0000\n P P2 1.0000 0.2500 0.0278 0.8442 1.0000\n P P3 1.0000 0.7500 0.5278 0.6558 1.0000\n P P4 1.0000 0.2500 0.4722 0.3442 1.0000\n W W1 1.0000 0.7500 0.3280 0.9383 1.0000\n W W2 1.0000 0.2500 0.6720 0.0617 1.0000\n W W3 1.0000 0.2500 0.8280 0.5617 1.0000\n O O1 1.0000 0.7500 0.3291 0.5886 1.0000\n O O2 1.0000 0.2500 0.6709 0.4114 1.0000\n O O3 1.0000 0.7500 0.1709 0.0886 1.0000\n O O4 1.0000 0.2500 0.8291 0.9114 1.0000\n O O5 1.0000 0.7500 0.0087 0.2877 1.0000\n O O6 1.0000 0.2500 0.9913 0.7123 1.0000\n O O7 1.0000 0.7500 0.4913 0.7877 1.0000\n O O8 1.0000 0.2500 0.5087 0.2123 1.0000\n O O9 1.0000 0.4828 0.3491 0.3735 1.0000\n O O10 1.0000 0.9828 0.6509 0.6265 1.0000\n O O11 1.0000 0.5172 0.6509 0.6265 1.0000\n O O12 1.0000 0.0172 0.3491 0.3735 1.0000\n O O13 1.0000 0.5172 0.8491 0.1265 1.0000\n O O14 1.0000 0.0172 0.1509 0.8735 1.0000\n O O15 1.0000 0.4828 0.1509 0.8735 1.0000\n O O16 1.0000 0.9828 0.8491 0.1265 1.0000\n O O17 1.0000 0.5000 0.0000 0.5000 1.0000\n O O18 1.0000 0.0000 0.0000 0.5000 1.0000\n O O19 1.0000 0.5000 0.5000 0.0000 1.0000\n O O20 1.0000 0.0000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd3GaFeSe7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5144\n_cell_length_b 10.4087\n_cell_length_c 10.3643\n_cell_angle_alpha 120.1995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3GaFeSe7\n_chemical_formula_sum 'Nd6 Ga2 Fe2 Se14'\n_cell_volume 607.3893\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.8211 0.1587 0.7822 1\n Nd Nd1 1 0.8193 0.2175 0.3737 1\n Nd Nd2 1 0.8212 0.6245 0.8442 1\n Nd Nd3 1 0.3211 0.8413 0.2178 1\n Nd Nd4 1 0.3193 0.7825 0.6263 1\n Nd Nd5 1 0.3212 0.3755 0.1558 1\n Ga Ga6 1 0.9003 0.6667 0.3338 1\n Ga Ga7 1 0.4003 0.3333 0.6662 1\n Fe Fe8 1 0.5092 0.9976 0.9952 1\n Fe Fe9 1 0.0092 0.0024 0.0048 1\n Se Se10 1 0.5496 0.4347 0.9141 1\n Se Se11 1 0.5491 0.0869 0.5209 1\n Se Se12 1 0.5499 0.4790 0.5658 1\n Se Se13 1 0.0496 0.5653 0.0859 1\n Se Se14 1 0.0491 0.9131 0.4791 1\n Se Se15 1 0.0499 0.5210 0.4342 1\n Se Se16 1 0.5309 0.6665 0.3337 1\n Se Se17 1 0.0309 0.3335 0.6663 1\n Se Se18 1 0.7433 0.8655 0.7642 1\n Se Se19 1 0.7444 0.2360 0.1011 1\n Se Se20 1 0.7426 0.8997 0.1351 1\n Se Se21 1 0.2433 0.1345 0.2358 1\n Se Se22 1 0.2444 0.7640 0.8989 1\n Se Se23 1 0.2426 0.1003 0.8649 1\n", + "output": "data_image0\n_chemical_formula_structural Nd5Ga2Fe2Se14\n_chemical_formula_sum \"Nd5 Ga2 Fe2 Se14\"\n_cell_length_a 6.5144\n_cell_length_b 10.4087\n_cell_length_c 10.3643\n_cell_angle_alpha 120.1995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.8211 0.1587 0.7822 1.0000\n Nd Nd2 1.0000 0.8193 0.2175 0.3737 1.0000\n Nd Nd3 1.0000 0.8212 0.6245 0.8442 1.0000\n Nd Nd4 1.0000 0.3193 0.7825 0.6263 1.0000\n Nd Nd5 1.0000 0.3212 0.3755 0.1558 1.0000\n Ga Ga1 1.0000 0.9003 0.6667 0.3338 1.0000\n Ga Ga2 1.0000 0.4003 0.3333 0.6662 1.0000\n Fe Fe1 1.0000 0.5092 0.9976 0.9952 1.0000\n Fe Fe2 1.0000 0.0092 0.0024 0.0048 1.0000\n Se Se1 1.0000 0.5496 0.4347 0.9141 1.0000\n Se Se2 1.0000 0.5491 0.0869 0.5209 1.0000\n Se Se3 1.0000 0.5499 0.4790 0.5658 1.0000\n Se Se4 1.0000 0.0496 0.5653 0.0859 1.0000\n Se Se5 1.0000 0.0491 0.9131 0.4791 1.0000\n Se Se6 1.0000 0.0499 0.5210 0.4342 1.0000\n Se Se7 1.0000 0.5309 0.6665 0.3337 1.0000\n Se Se8 1.0000 0.0309 0.3335 0.6663 1.0000\n Se Se9 1.0000 0.7433 0.8655 0.7642 1.0000\n Se Se10 1.0000 0.7444 0.2360 0.1011 1.0000\n Se Se11 1.0000 0.7426 0.8997 0.1351 1.0000\n Se Se12 1.0000 0.2433 0.1345 0.2358 1.0000\n Se Se13 1.0000 0.2444 0.7640 0.8989 1.0000\n Se Se14 1.0000 0.2426 0.1003 0.8649 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Al5Re24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3376\n_cell_length_b 8.3376\n_cell_length_c 8.3376\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al5Re24\n_chemical_formula_sum 'Al5 Re24'\n_cell_volume 446.1719\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0000 0.0000 0.0000 1\n Al Al1 1 0.6410 0.0000 0.0000 1\n Al Al2 1 0.0000 0.6410 0.0000 1\n Al Al3 1 0.0000 0.0000 0.6410 1\n Al Al4 1 0.3590 0.3590 0.3590 1\n Re Re5 1 0.3985 0.6804 0.0000 1\n Re Re6 1 0.7182 0.3196 0.3196 1\n Re Re7 1 0.3985 0.0000 0.6804 1\n Re Re8 1 0.6804 0.3985 0.0000 1\n Re Re9 1 0.0000 0.3985 0.6804 1\n Re Re10 1 0.3196 0.7182 0.3196 1\n Re Re11 1 0.3196 0.3196 0.7182 1\n Re Re12 1 0.0000 0.6804 0.3985 1\n Re Re13 1 0.6804 0.0000 0.3985 1\n Re Re14 1 0.6015 0.6015 0.2818 1\n Re Re15 1 0.2818 0.6015 0.6015 1\n Re Re16 1 0.6015 0.2818 0.6015 1\n Re Re17 1 0.3749 0.1916 0.0000 1\n Re Re18 1 0.1833 0.8084 0.8084 1\n Re Re19 1 0.3749 0.0000 0.1916 1\n Re Re20 1 0.1916 0.3749 0.0000 1\n Re Re21 1 0.0000 0.3749 0.1916 1\n Re Re22 1 0.8084 0.1833 0.8084 1\n Re Re23 1 0.8084 0.8084 0.1833 1\n Re Re24 1 0.0000 0.1916 0.3749 1\n Re Re25 1 0.1916 0.0000 0.3749 1\n Re Re26 1 0.6251 0.6251 0.8167 1\n Re Re27 1 0.8167 0.6251 0.6251 1\n Re Re28 1 0.6251 0.8167 0.6251 1\n", + "output": "data_image0\n_chemical_formula_structural Al5Re23\n_chemical_formula_sum \"Al5 Re23\"\n_cell_length_a 8.3376\n_cell_length_b 8.3376\n_cell_length_c 8.3376\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al2 1.0000 0.6410 0.0000 0.0000 1.0000\n Al Al3 1.0000 0.0000 0.6410 0.0000 1.0000\n Al Al4 1.0000 0.0000 0.0000 0.6410 1.0000\n Al Al5 1.0000 0.3590 0.3590 0.3590 1.0000\n Re Re1 1.0000 0.3985 0.6804 0.0000 1.0000\n Re Re2 1.0000 0.7182 0.3196 0.3196 1.0000\n Re Re3 1.0000 0.3985 0.0000 0.6804 1.0000\n Re Re4 1.0000 0.6804 0.3985 0.0000 1.0000\n Re Re5 1.0000 0.0000 0.3985 0.6804 1.0000\n Re Re6 1.0000 0.3196 0.7182 0.3196 1.0000\n Re Re7 1.0000 0.3196 0.3196 0.7182 1.0000\n Re Re8 1.0000 0.0000 0.6804 0.3985 1.0000\n Re Re9 1.0000 0.6804 0.0000 0.3985 1.0000\n Re Re10 1.0000 0.6015 0.6015 0.2818 1.0000\n Re Re11 1.0000 0.2818 0.6015 0.6015 1.0000\n Re Re12 1.0000 0.6015 0.2818 0.6015 1.0000\n Re Re13 1.0000 0.3749 0.1916 0.0000 1.0000\n Re Re14 1.0000 0.1833 0.8084 0.8084 1.0000\n Re Re15 1.0000 0.3749 0.0000 0.1916 1.0000\n Re Re16 1.0000 0.1916 0.3749 0.0000 1.0000\n Re Re17 1.0000 0.0000 0.3749 0.1916 1.0000\n Re Re18 1.0000 0.8084 0.1833 0.8084 1.0000\n Re Re19 1.0000 0.0000 0.1916 0.3749 1.0000\n Re Re20 1.0000 0.1916 0.0000 0.3749 1.0000\n Re Re21 1.0000 0.6251 0.6251 0.8167 1.0000\n Re Re22 1.0000 0.8167 0.6251 0.6251 1.0000\n Re Re23 1.0000 0.6251 0.8167 0.6251 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TiZn(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9801\n_cell_length_b 7.6301\n_cell_length_c 9.0051\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 100.7795\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZn(OF)6\n_chemical_formula_sum 'Ti2 Zn2 O12 F12'\n_cell_volume 403.6404\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.0000 0.5000 1\n Ti Ti1 1 0.5000 0.5000 0.0000 1\n Zn Zn2 1 0.0000 0.5000 0.5000 1\n Zn Zn3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.1760 0.5909 0.3202 1\n O O5 1 0.1760 0.0909 0.1798 1\n O O6 1 0.8240 0.4091 0.6798 1\n O O7 1 0.8240 0.9091 0.8202 1\n O O8 1 0.9133 0.7352 0.5388 1\n O O9 1 0.9133 0.2352 0.9612 1\n O O10 1 0.0867 0.2648 0.4612 1\n O O11 1 0.0867 0.7648 0.0388 1\n O O12 1 0.2595 0.5294 0.6407 1\n O O13 1 0.2595 0.0294 0.8593 1\n O O14 1 0.7405 0.4706 0.3593 1\n O O15 1 0.7405 0.9706 0.1407 1\n F F16 1 0.5503 0.7697 0.5501 1\n F F17 1 0.5503 0.2697 0.9499 1\n F F18 1 0.4497 0.2303 0.4499 1\n F F19 1 0.4497 0.7303 0.0501 1\n F F20 1 0.3244 0.8973 0.3366 1\n F F21 1 0.3244 0.3973 0.1634 1\n F F22 1 0.6756 0.1027 0.6634 1\n F F23 1 0.6756 0.6027 0.8366 1\n F F24 1 0.2316 0.9593 0.6171 1\n F F25 1 0.2316 0.4593 0.8829 1\n F F26 1 0.7684 0.0407 0.3829 1\n F F27 1 0.7684 0.5407 0.1171 1\n", + "output": "data_image0\n_chemical_formula_structural Ti2Zn2O12F11\n_chemical_formula_sum \"Ti2 Zn2 O12 F11\"\n_cell_length_a 5.9801\n_cell_length_b 7.6301\n_cell_length_c 9.0051\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 100.7795\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.0000 1.0000\n Zn Zn1 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.1760 0.5909 0.3202 1.0000\n O O2 1.0000 0.1760 0.0909 0.1798 1.0000\n O O3 1.0000 0.8240 0.4091 0.6798 1.0000\n O O4 1.0000 0.8240 0.9091 0.8202 1.0000\n O O5 1.0000 0.9133 0.7352 0.5388 1.0000\n O O6 1.0000 0.9133 0.2352 0.9612 1.0000\n O O7 1.0000 0.0867 0.2648 0.4612 1.0000\n O O8 1.0000 0.0867 0.7648 0.0388 1.0000\n O O9 1.0000 0.2595 0.5294 0.6407 1.0000\n O O10 1.0000 0.2595 0.0294 0.8593 1.0000\n O O11 1.0000 0.7405 0.4706 0.3593 1.0000\n O O12 1.0000 0.7405 0.9706 0.1407 1.0000\n F F1 1.0000 0.5503 0.7697 0.5501 1.0000\n F F2 1.0000 0.5503 0.2697 0.9499 1.0000\n F F3 1.0000 0.4497 0.2303 0.4499 1.0000\n F F4 1.0000 0.4497 0.7303 0.0501 1.0000\n F F5 1.0000 0.3244 0.8973 0.3366 1.0000\n F F6 1.0000 0.3244 0.3973 0.1634 1.0000\n F F7 1.0000 0.6756 0.1027 0.6634 1.0000\n F F8 1.0000 0.6756 0.6027 0.8366 1.0000\n F F9 1.0000 0.2316 0.9593 0.6171 1.0000\n F F10 1.0000 0.2316 0.4593 0.8829 1.0000\n F F11 1.0000 0.7684 0.5407 0.1171 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CdC4S2(NO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9484\n_cell_length_b 8.7504\n_cell_length_c 18.4779\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdC4S2(NO)4\n_chemical_formula_sum 'Cd2 C8 S4 N8 O8'\n_cell_volume 638.4084\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.8831 0.5000 0.5000 1\n Cd Cd1 1 0.1169 0.0000 0.0000 1\n C C2 1 0.3479 0.3492 0.6408 1\n C C3 1 0.3479 0.6508 0.3592 1\n C C4 1 0.6521 0.8492 0.8592 1\n C C5 1 0.6521 0.1508 0.1408 1\n C C6 1 0.8884 0.8256 0.6298 1\n C C7 1 0.8884 0.1744 0.3702 1\n C C8 1 0.1116 0.3256 0.8702 1\n C C9 1 0.1116 0.6744 0.1298 1\n S S10 1 0.3944 0.3175 0.5498 1\n S S11 1 0.3944 0.6825 0.4502 1\n S S12 1 0.6056 0.8175 0.9502 1\n S S13 1 0.6056 0.1825 0.0498 1\n N N14 1 0.4093 0.4440 0.6950 1\n N N15 1 0.4093 0.5560 0.3050 1\n N N16 1 0.5907 0.9440 0.8050 1\n N N17 1 0.5907 0.0560 0.1950 1\n N N18 1 0.2119 0.2882 0.6993 1\n N N19 1 0.2119 0.7118 0.3007 1\n N N20 1 0.7881 0.7882 0.8007 1\n N N21 1 0.7881 0.2118 0.1993 1\n O O22 1 0.8182 0.7041 0.6059 1\n O O23 1 0.8182 0.2959 0.3941 1\n O O24 1 0.1818 0.2041 0.8941 1\n O O25 1 0.1818 0.7959 0.1059 1\n O O26 1 0.9572 0.9468 0.6518 1\n O O27 1 0.9572 0.0532 0.3482 1\n O O28 1 0.0428 0.4468 0.8482 1\n O O29 1 0.0428 0.5532 0.1518 1\n", + "output": "data_image0\n_chemical_formula_structural Cd2C7S4N8O8\n_chemical_formula_sum \"Cd2 C7 S4 N8 O8\"\n_cell_length_a 3.9484\n_cell_length_b 8.7504\n_cell_length_c 18.4779\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.8831 0.5000 0.5000 1.0000\n Cd Cd2 1.0000 0.1169 0.0000 0.0000 1.0000\n C C1 1.0000 0.3479 0.6508 0.3592 1.0000\n C C2 1.0000 0.6521 0.8492 0.8592 1.0000\n C C3 1.0000 0.6521 0.1508 0.1408 1.0000\n C C4 1.0000 0.8884 0.8256 0.6298 1.0000\n C C5 1.0000 0.8884 0.1744 0.3702 1.0000\n C C6 1.0000 0.1116 0.3256 0.8702 1.0000\n C C7 1.0000 0.1116 0.6744 0.1298 1.0000\n S S1 1.0000 0.3944 0.3175 0.5498 1.0000\n S S2 1.0000 0.3944 0.6825 0.4502 1.0000\n S S3 1.0000 0.6056 0.8175 0.9502 1.0000\n S S4 1.0000 0.6056 0.1825 0.0498 1.0000\n N N1 1.0000 0.4093 0.4440 0.6950 1.0000\n N N2 1.0000 0.4093 0.5560 0.3050 1.0000\n N N3 1.0000 0.5907 0.9440 0.8050 1.0000\n N N4 1.0000 0.5907 0.0560 0.1950 1.0000\n N N5 1.0000 0.2119 0.2882 0.6993 1.0000\n N N6 1.0000 0.2119 0.7118 0.3007 1.0000\n N N7 1.0000 0.7881 0.7882 0.8007 1.0000\n N N8 1.0000 0.7881 0.2118 0.1993 1.0000\n O O1 1.0000 0.8182 0.7041 0.6059 1.0000\n O O2 1.0000 0.8182 0.2959 0.3941 1.0000\n O O3 1.0000 0.1818 0.2041 0.8941 1.0000\n O O4 1.0000 0.1818 0.7959 0.1059 1.0000\n O O5 1.0000 0.9572 0.9468 0.6518 1.0000\n O O6 1.0000 0.9572 0.0532 0.3482 1.0000\n O O7 1.0000 0.0428 0.4468 0.8482 1.0000\n O O8 1.0000 0.0428 0.5532 0.1518 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y3Te3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9811\n_cell_length_b 8.1279\n_cell_length_c 8.6592\n_cell_angle_alpha 71.3496\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3Te3N\n_chemical_formula_sum 'Y12 Te12 N4'\n_cell_volume 798.9635\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0239 0.6021 0.1377 1\n Y Y1 1 0.5239 0.3979 0.3623 1\n Y Y2 1 0.9761 0.3979 0.8623 1\n Y Y3 1 0.4761 0.6021 0.6377 1\n Y Y4 1 0.4122 0.8382 0.2054 1\n Y Y5 1 0.9122 0.1618 0.2946 1\n Y Y6 1 0.5878 0.1618 0.7946 1\n Y Y7 1 0.0878 0.8382 0.7054 1\n Y Y8 1 0.7093 0.7660 0.3473 1\n Y Y9 1 0.2093 0.2340 0.1527 1\n Y Y10 1 0.2907 0.2340 0.6527 1\n Y Y11 1 0.7907 0.7660 0.8473 1\n Te Te12 1 0.9790 0.7778 0.4126 1\n Te Te13 1 0.4790 0.2222 0.0874 1\n Te Te14 1 0.0210 0.2222 0.5874 1\n Te Te15 1 0.5210 0.7778 0.9126 1\n Te Te16 1 0.2666 0.5081 0.3117 1\n Te Te17 1 0.7666 0.4919 0.1883 1\n Te Te18 1 0.7334 0.4919 0.6883 1\n Te Te19 1 0.2334 0.5081 0.8117 1\n Te Te20 1 0.3064 0.9539 0.4819 1\n Te Te21 1 0.8064 0.0461 0.0181 1\n Te Te22 1 0.6936 0.0461 0.5181 1\n Te Te23 1 0.1936 0.9539 0.9819 1\n N N24 1 0.5348 0.6731 0.3769 1\n N N25 1 0.0348 0.3269 0.1231 1\n N N26 1 0.4652 0.3269 0.6231 1\n N N27 1 0.9652 0.6731 0.8769 1\n", + "output": "data_image0\n_chemical_formula_structural Y11Te12N4\n_chemical_formula_sum \"Y11 Te12 N4\"\n_cell_length_a 11.9811\n_cell_length_b 8.1279\n_cell_length_c 8.6592\n_cell_angle_alpha 71.3496\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0239 0.6021 0.1377 1.0000\n Y Y2 1.0000 0.5239 0.3979 0.3623 1.0000\n Y Y3 1.0000 0.9761 0.3979 0.8623 1.0000\n Y Y4 1.0000 0.4761 0.6021 0.6377 1.0000\n Y Y5 1.0000 0.9122 0.1618 0.2946 1.0000\n Y Y6 1.0000 0.5878 0.1618 0.7946 1.0000\n Y Y7 1.0000 0.0878 0.8382 0.7054 1.0000\n Y Y8 1.0000 0.7093 0.7660 0.3473 1.0000\n Y Y9 1.0000 0.2093 0.2340 0.1527 1.0000\n Y Y10 1.0000 0.2907 0.2340 0.6527 1.0000\n Y Y11 1.0000 0.7907 0.7660 0.8473 1.0000\n Te Te1 1.0000 0.9790 0.7778 0.4126 1.0000\n Te Te2 1.0000 0.4790 0.2222 0.0874 1.0000\n Te Te3 1.0000 0.0210 0.2222 0.5874 1.0000\n Te Te4 1.0000 0.5210 0.7778 0.9126 1.0000\n Te Te5 1.0000 0.2666 0.5081 0.3117 1.0000\n Te Te6 1.0000 0.7666 0.4919 0.1883 1.0000\n Te Te7 1.0000 0.7334 0.4919 0.6883 1.0000\n Te Te8 1.0000 0.2334 0.5081 0.8117 1.0000\n Te Te9 1.0000 0.3064 0.9539 0.4819 1.0000\n Te Te10 1.0000 0.8064 0.0461 0.0181 1.0000\n Te Te11 1.0000 0.6936 0.0461 0.5181 1.0000\n Te Te12 1.0000 0.1936 0.9539 0.9819 1.0000\n N N1 1.0000 0.5348 0.6731 0.3769 1.0000\n N N2 1.0000 0.0348 0.3269 0.1231 1.0000\n N N3 1.0000 0.4652 0.3269 0.6231 1.0000\n N N4 1.0000 0.9652 0.6731 0.8769 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hf9Re4As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6062\n_cell_length_b 8.6062\n_cell_length_c 8.5812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0080\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf9Re4As\n_chemical_formula_sum 'Hf18 Re8 As2'\n_cell_volume 550.3842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.8085 0.6170 0.5498 1\n Hf Hf1 1 0.8085 0.1915 0.5498 1\n Hf Hf2 1 0.3830 0.1915 0.5498 1\n Hf Hf3 1 0.1915 0.3830 0.4502 1\n Hf Hf4 1 0.1915 0.8085 0.4502 1\n Hf Hf5 1 0.6170 0.8085 0.4502 1\n Hf Hf6 1 0.1915 0.3830 0.0498 1\n Hf Hf7 1 0.1915 0.8085 0.0498 1\n Hf Hf8 1 0.6170 0.8085 0.0498 1\n Hf Hf9 1 0.8085 0.6170 0.9502 1\n Hf Hf10 1 0.8085 0.1915 0.9502 1\n Hf Hf11 1 0.3830 0.1915 0.9502 1\n Hf Hf12 1 0.4557 0.9115 0.7500 1\n Hf Hf13 1 0.4557 0.5443 0.7500 1\n Hf Hf14 1 0.0885 0.5443 0.7500 1\n Hf Hf15 1 0.5443 0.0885 0.2500 1\n Hf Hf16 1 0.5443 0.4557 0.2500 1\n Hf Hf17 1 0.9115 0.4557 0.2500 1\n Re Re18 1 0.1102 0.2206 0.7500 1\n Re Re19 1 0.1102 0.8898 0.7500 1\n Re Re20 1 0.7794 0.8898 0.7500 1\n Re Re21 1 0.8898 0.7794 0.2500 1\n Re Re22 1 0.8898 0.1102 0.2500 1\n Re Re23 1 0.2206 0.1102 0.2500 1\n Re Re24 1 -0.0000 -0.0000 0.5000 1\n Re Re25 1 -0.0000 -0.0000 0.0000 1\n As As26 1 0.6667 0.3333 0.7500 1\n As As27 1 0.3333 0.6667 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Hf17Re8As2\n_chemical_formula_sum \"Hf17 Re8 As2\"\n_cell_length_a 8.6062\n_cell_length_b 8.6062\n_cell_length_c 8.5812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0080\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.8085 0.6170 0.5498 1.0000\n Hf Hf2 1.0000 0.8085 0.1915 0.5498 1.0000\n Hf Hf3 1.0000 0.3830 0.1915 0.5498 1.0000\n Hf Hf4 1.0000 0.1915 0.3830 0.4502 1.0000\n Hf Hf5 1.0000 0.1915 0.8085 0.4502 1.0000\n Hf Hf6 1.0000 0.6170 0.8085 0.4502 1.0000\n Hf Hf7 1.0000 0.1915 0.8085 0.0498 1.0000\n Hf Hf8 1.0000 0.6170 0.8085 0.0498 1.0000\n Hf Hf9 1.0000 0.8085 0.6170 0.9502 1.0000\n Hf Hf10 1.0000 0.8085 0.1915 0.9502 1.0000\n Hf Hf11 1.0000 0.3830 0.1915 0.9502 1.0000\n Hf Hf12 1.0000 0.4557 0.9115 0.7500 1.0000\n Hf Hf13 1.0000 0.4557 0.5443 0.7500 1.0000\n Hf Hf14 1.0000 0.0885 0.5443 0.7500 1.0000\n Hf Hf15 1.0000 0.5443 0.0885 0.2500 1.0000\n Hf Hf16 1.0000 0.5443 0.4557 0.2500 1.0000\n Hf Hf17 1.0000 0.9115 0.4557 0.2500 1.0000\n Re Re1 1.0000 0.1102 0.2206 0.7500 1.0000\n Re Re2 1.0000 0.1102 0.8898 0.7500 1.0000\n Re Re3 1.0000 0.7794 0.8898 0.7500 1.0000\n Re Re4 1.0000 0.8898 0.7794 0.2500 1.0000\n Re Re5 1.0000 0.8898 0.1102 0.2500 1.0000\n Re Re6 1.0000 0.2206 0.1102 0.2500 1.0000\n Re Re7 1.0000 0.0000 0.0000 0.5000 1.0000\n Re Re8 1.0000 0.0000 0.0000 0.0000 1.0000\n As As1 1.0000 0.6667 0.3333 0.7500 1.0000\n As As2 1.0000 0.3333 0.6667 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HfNF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4925\n_cell_length_b 8.4925\n_cell_length_c 8.3448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.3009\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfNF5\n_chemical_formula_sum 'Hf4 N4 F20'\n_cell_volume 514.2567\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.7556 0.7556 0.2468 1\n Hf Hf1 1 0.7444 0.7444 0.7468 1\n Hf Hf2 1 0.2444 0.2444 0.7532 1\n Hf Hf3 1 0.2556 0.2556 0.2532 1\n N N4 1 0.2725 0.7275 0.5000 1\n N N5 1 0.2275 0.7725 0.0000 1\n N N6 1 0.7275 0.2725 0.5000 1\n N N7 1 0.7725 0.2275 0.0000 1\n F F8 1 0.5030 0.5030 0.2457 1\n F F9 1 0.9970 0.9970 0.7457 1\n F F10 1 0.4970 0.4970 0.7543 1\n F F11 1 0.0030 0.0030 0.2543 1\n F F12 1 0.7461 0.7461 0.0024 1\n F F13 1 0.7539 0.7539 0.5024 1\n F F14 1 0.2539 0.2539 0.9976 1\n F F15 1 0.2461 0.2461 0.4976 1\n F F16 1 0.8766 0.6191 0.2713 1\n F F17 1 0.6234 0.8809 0.7713 1\n F F18 1 0.1234 0.3809 0.7287 1\n F F19 1 0.3766 0.1191 0.2287 1\n F F20 1 0.6191 0.8766 0.2713 1\n F F21 1 0.8809 0.6234 0.7713 1\n F F22 1 0.3809 0.1234 0.7287 1\n F F23 1 0.1191 0.3766 0.2287 1\n F F24 1 0.3634 0.6366 0.5000 1\n F F25 1 0.1366 0.8634 0.0000 1\n F F26 1 0.6366 0.3634 0.5000 1\n F F27 1 0.8634 0.1366 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Hf4N4F19\n_chemical_formula_sum \"Hf4 N4 F19\"\n_cell_length_a 8.4925\n_cell_length_b 8.4925\n_cell_length_c 8.3448\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.3009\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.7556 0.7556 0.2468 1.0000\n Hf Hf2 1.0000 0.7444 0.7444 0.7468 1.0000\n Hf Hf3 1.0000 0.2444 0.2444 0.7532 1.0000\n Hf Hf4 1.0000 0.2556 0.2556 0.2532 1.0000\n N N1 1.0000 0.2725 0.7275 0.5000 1.0000\n N N2 1.0000 0.2275 0.7725 0.0000 1.0000\n N N3 1.0000 0.7275 0.2725 0.5000 1.0000\n N N4 1.0000 0.7725 0.2275 0.0000 1.0000\n F F1 1.0000 0.5030 0.5030 0.2457 1.0000\n F F2 1.0000 0.9970 0.9970 0.7457 1.0000\n F F3 1.0000 0.4970 0.4970 0.7543 1.0000\n F F4 1.0000 0.0030 0.0030 0.2543 1.0000\n F F5 1.0000 0.7461 0.7461 0.0024 1.0000\n F F6 1.0000 0.7539 0.7539 0.5024 1.0000\n F F7 1.0000 0.2539 0.2539 0.9976 1.0000\n F F8 1.0000 0.2461 0.2461 0.4976 1.0000\n F F9 1.0000 0.8766 0.6191 0.2713 1.0000\n F F10 1.0000 0.6234 0.8809 0.7713 1.0000\n F F11 1.0000 0.1234 0.3809 0.7287 1.0000\n F F12 1.0000 0.3766 0.1191 0.2287 1.0000\n F F13 1.0000 0.6191 0.8766 0.2713 1.0000\n F F14 1.0000 0.8809 0.6234 0.7713 1.0000\n F F15 1.0000 0.3809 0.1234 0.7287 1.0000\n F F16 1.0000 0.1191 0.3766 0.2287 1.0000\n F F17 1.0000 0.3634 0.6366 0.5000 1.0000\n F F18 1.0000 0.6366 0.3634 0.5000 1.0000\n F F19 1.0000 0.8634 0.1366 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3069\n_cell_length_b 12.3069\n_cell_length_c 4.8831\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 152.0818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiP\n_chemical_formula_sum 'Ni14 P14'\n_cell_volume 346.2825\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5088 0.3843 0.4253 1\n Ni Ni1 1 0.3843 0.5088 0.4253 1\n Ni Ni2 1 0.4912 0.6157 0.9253 1\n Ni Ni3 1 0.6157 0.4912 0.9253 1\n Ni Ni4 1 0.7954 0.0923 0.4115 1\n Ni Ni5 1 0.0923 0.7954 0.4115 1\n Ni Ni6 1 0.2046 0.9077 0.9115 1\n Ni Ni7 1 0.9077 0.2046 0.9115 1\n Ni Ni8 1 0.3518 0.7646 0.3792 1\n Ni Ni9 1 0.7646 0.3518 0.3792 1\n Ni Ni10 1 0.6482 0.2354 0.8792 1\n Ni Ni11 1 0.2354 0.6482 0.8792 1\n Ni Ni12 1 0.9505 0.9505 0.8975 1\n Ni Ni13 1 0.0495 0.0495 0.3975 1\n P P14 1 0.2539 0.1171 0.0959 1\n P P15 1 0.1171 0.2539 0.0959 1\n P P16 1 0.7461 0.8829 0.5959 1\n P P17 1 0.8829 0.7461 0.5959 1\n P P18 1 0.5474 0.8386 0.0679 1\n P P19 1 0.8386 0.5474 0.0679 1\n P P20 1 0.4526 0.1614 0.5679 1\n P P21 1 0.1614 0.4526 0.5679 1\n P P22 1 0.4037 0.9825 0.2223 1\n P P23 1 0.9825 0.4037 0.2223 1\n P P24 1 0.5963 0.0175 0.7223 1\n P P25 1 0.0175 0.5963 0.7223 1\n P P26 1 0.6874 0.6874 0.2345 1\n P P27 1 0.3126 0.3126 0.7345 1\n", + "output": "data_image0\n_chemical_formula_structural Ni14P13\n_chemical_formula_sum \"Ni14 P13\"\n_cell_length_a 12.3069\n_cell_length_b 12.3069\n_cell_length_c 4.8831\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 152.0818\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5088 0.3843 0.4253 1.0000\n Ni Ni2 1.0000 0.3843 0.5088 0.4253 1.0000\n Ni Ni3 1.0000 0.4912 0.6157 0.9253 1.0000\n Ni Ni4 1.0000 0.6157 0.4912 0.9253 1.0000\n Ni Ni5 1.0000 0.7954 0.0923 0.4115 1.0000\n Ni Ni6 1.0000 0.0923 0.7954 0.4115 1.0000\n Ni Ni7 1.0000 0.2046 0.9077 0.9115 1.0000\n Ni Ni8 1.0000 0.9077 0.2046 0.9115 1.0000\n Ni Ni9 1.0000 0.3518 0.7646 0.3792 1.0000\n Ni Ni10 1.0000 0.7646 0.3518 0.3792 1.0000\n Ni Ni11 1.0000 0.6482 0.2354 0.8792 1.0000\n Ni Ni12 1.0000 0.2354 0.6482 0.8792 1.0000\n Ni Ni13 1.0000 0.9505 0.9505 0.8975 1.0000\n Ni Ni14 1.0000 0.0495 0.0495 0.3975 1.0000\n P P1 1.0000 0.2539 0.1171 0.0959 1.0000\n P P2 1.0000 0.1171 0.2539 0.0959 1.0000\n P P3 1.0000 0.7461 0.8829 0.5959 1.0000\n P P4 1.0000 0.8829 0.7461 0.5959 1.0000\n P P5 1.0000 0.5474 0.8386 0.0679 1.0000\n P P6 1.0000 0.8386 0.5474 0.0679 1.0000\n P P7 1.0000 0.4526 0.1614 0.5679 1.0000\n P P8 1.0000 0.1614 0.4526 0.5679 1.0000\n P P9 1.0000 0.9825 0.4037 0.2223 1.0000\n P P10 1.0000 0.5963 0.0175 0.7223 1.0000\n P P11 1.0000 0.0175 0.5963 0.7223 1.0000\n P P12 1.0000 0.6874 0.6874 0.2345 1.0000\n P P13 1.0000 0.3126 0.3126 0.7345 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hf10SiMo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6976\n_cell_length_b 8.6976\n_cell_length_c 8.7484\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf10SiMo3\n_chemical_formula_sum 'Hf20 Si2 Mo6'\n_cell_volume 573.1397\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.2002 0.7998 0.4553 1\n Hf Hf1 1 0.2002 0.4003 0.4553 1\n Hf Hf2 1 0.5997 0.7998 0.4553 1\n Hf Hf3 1 0.7998 0.2002 0.5447 1\n Hf Hf4 1 0.7998 0.5997 0.5447 1\n Hf Hf5 1 0.4003 0.2002 0.5447 1\n Hf Hf6 1 0.7998 0.2002 0.9553 1\n Hf Hf7 1 0.7998 0.5997 0.9553 1\n Hf Hf8 1 0.4003 0.2002 0.9553 1\n Hf Hf9 1 0.2002 0.7998 0.0447 1\n Hf Hf10 1 0.2002 0.4003 0.0447 1\n Hf Hf11 1 0.5997 0.7998 0.0447 1\n Hf Hf12 1 0.5381 0.4619 0.2500 1\n Hf Hf13 1 0.5381 0.0762 0.2500 1\n Hf Hf14 1 0.9238 0.4619 0.2500 1\n Hf Hf15 1 0.4619 0.5381 0.7500 1\n Hf Hf16 1 0.4619 0.9238 0.7500 1\n Hf Hf17 1 0.0762 0.5381 0.7500 1\n Hf Hf18 1 0.0000 0.0000 0.5000 1\n Hf Hf19 1 0.0000 0.0000 0.0000 1\n Si Si20 1 0.3333 0.6667 0.2500 1\n Si Si21 1 0.6667 0.3333 0.7500 1\n Mo Mo22 1 0.8843 0.1157 0.2500 1\n Mo Mo23 1 0.8843 0.7687 0.2500 1\n Mo Mo24 1 0.2313 0.1157 0.2500 1\n Mo Mo25 1 0.1157 0.8843 0.7500 1\n Mo Mo26 1 0.1157 0.2313 0.7500 1\n Mo Mo27 1 0.7687 0.8843 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Hf19Si2Mo6\n_chemical_formula_sum \"Hf19 Si2 Mo6\"\n_cell_length_a 8.6976\n_cell_length_b 8.6976\n_cell_length_c 8.7484\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.2002 0.7998 0.4553 1.0000\n Hf Hf2 1.0000 0.2002 0.4003 0.4553 1.0000\n Hf Hf3 1.0000 0.5997 0.7998 0.4553 1.0000\n Hf Hf4 1.0000 0.7998 0.2002 0.5447 1.0000\n Hf Hf5 1.0000 0.7998 0.5997 0.5447 1.0000\n Hf Hf6 1.0000 0.4003 0.2002 0.5447 1.0000\n Hf Hf7 1.0000 0.7998 0.2002 0.9553 1.0000\n Hf Hf8 1.0000 0.7998 0.5997 0.9553 1.0000\n Hf Hf9 1.0000 0.4003 0.2002 0.9553 1.0000\n Hf Hf10 1.0000 0.2002 0.7998 0.0447 1.0000\n Hf Hf11 1.0000 0.2002 0.4003 0.0447 1.0000\n Hf Hf12 1.0000 0.5997 0.7998 0.0447 1.0000\n Hf Hf13 1.0000 0.5381 0.4619 0.2500 1.0000\n Hf Hf14 1.0000 0.5381 0.0762 0.2500 1.0000\n Hf Hf15 1.0000 0.9238 0.4619 0.2500 1.0000\n Hf Hf16 1.0000 0.4619 0.9238 0.7500 1.0000\n Hf Hf17 1.0000 0.0762 0.5381 0.7500 1.0000\n Hf Hf18 1.0000 0.0000 0.0000 0.5000 1.0000\n Hf Hf19 1.0000 0.0000 0.0000 0.0000 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.2500 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.7500 1.0000\n Mo Mo1 1.0000 0.8843 0.1157 0.2500 1.0000\n Mo Mo2 1.0000 0.8843 0.7687 0.2500 1.0000\n Mo Mo3 1.0000 0.2313 0.1157 0.2500 1.0000\n Mo Mo4 1.0000 0.1157 0.8843 0.7500 1.0000\n Mo Mo5 1.0000 0.1157 0.2313 0.7500 1.0000\n Mo Mo6 1.0000 0.7687 0.8843 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SiH12C6(NO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7674\n_cell_length_b 7.9829\n_cell_length_c 12.8727\n_cell_angle_alpha 83.3564\n_cell_angle_beta 86.0345\n_cell_angle_gamma 80.0334\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiH12C6(NO2)4\n_chemical_formula_sum 'Si2 H24 C12 N8 O16'\n_cell_volume 779.8754\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2168 0.7571 0.8321 1\n Si Si1 1 0.7832 0.2429 0.1679 1\n H H2 1 0.9602 0.8057 0.9603 1\n H H3 1 0.0398 0.1943 0.0397 1\n H H4 1 0.8912 0.7444 0.8423 1\n H H5 1 0.1088 0.2556 0.1577 1\n H H6 1 0.1868 0.6543 0.6580 1\n H H7 1 0.8132 0.3457 0.3420 1\n H H8 1 0.1438 0.8815 0.6464 1\n H H9 1 0.8562 0.1185 0.3536 1\n H H10 1 0.4842 0.8782 0.8491 1\n H H11 1 0.5158 0.1218 0.1509 1\n H H12 1 0.2977 0.0433 0.8439 1\n H H13 1 0.7023 0.9567 0.1561 1\n H H14 1 0.3366 0.9029 0.9612 1\n H H15 1 0.6634 0.0971 0.0388 1\n H H16 1 0.2182 0.4430 0.8628 1\n H H17 1 0.7818 0.5570 0.1372 1\n H H18 1 0.2838 0.5226 0.9749 1\n H H19 1 0.7162 0.4774 0.0251 1\n H H20 1 0.4323 0.4938 0.8637 1\n H H21 1 0.5677 0.5062 0.1363 1\n H H22 1 0.7070 0.2549 0.6637 1\n H H23 1 0.2930 0.7451 0.3363 1\n H H24 1 0.6904 0.8105 0.5825 1\n H H25 1 0.3096 0.1895 0.4175 1\n C C26 1 0.4502 0.7456 0.5458 1\n C C27 1 0.5498 0.2544 0.4542 1\n C C28 1 0.8217 0.0429 0.7593 1\n C C29 1 0.1783 0.9571 0.2407 1\n C C30 1 0.2273 0.7678 0.6834 1\n C C31 1 0.7726 0.2322 0.3166 1\n C C32 1 0.9759 0.8205 0.8744 1\n C C33 1 0.0241 0.1795 0.1256 1\n C C34 1 0.2945 0.5325 0.8890 1\n C C35 1 0.7055 0.4675 0.1110 1\n C C36 1 0.3461 0.9109 0.8753 1\n C C37 1 0.6539 0.0891 0.1247 1\n N N38 1 0.7656 0.2187 0.7342 1\n N N39 1 0.2344 0.7813 0.2658 1\n N N40 1 0.6218 0.7773 0.5248 1\n N N41 1 0.3782 0.2227 0.4752 1\n N N42 1 0.7230 0.7461 0.4335 1\n N N43 1 0.2770 0.2539 0.5665 1\n N N44 1 0.8158 0.3566 0.7751 1\n N N45 1 0.1842 0.6434 0.2249 1\n O O46 1 0.9132 0.0036 0.8450 1\n O O47 1 0.0868 0.9964 0.1550 1\n O O48 1 0.4090 0.7743 0.6462 1\n O O49 1 0.5910 0.2257 0.3538 1\n O O50 1 0.7810 0.9427 0.7036 1\n O O51 1 0.2190 0.0573 0.2964 1\n O O52 1 0.3554 0.7037 0.4852 1\n O O53 1 0.6446 0.2963 0.5148 1\n O O54 1 0.6552 0.7012 0.3600 1\n O O55 1 0.3448 0.2988 0.6400 1\n O O56 1 0.8759 0.7706 0.4356 1\n O O57 1 0.1241 0.2294 0.5644 1\n O O58 1 0.8919 0.3326 0.8577 1\n O O59 1 0.1081 0.6674 0.1423 1\n O O60 1 0.7731 0.4963 0.7226 1\n O O61 1 0.2269 0.5037 0.2774 1\n", + "output": "data_image0\n_chemical_formula_structural SiH24C12N8O16\n_chemical_formula_sum \"Si1 H24 C12 N8 O16\"\n_cell_length_a 7.7674\n_cell_length_b 7.9829\n_cell_length_c 12.8727\n_cell_angle_alpha 83.3564\n_cell_angle_beta 86.0345\n_cell_angle_gamma 80.0334\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2168 0.7571 0.8321 1.0000\n H H1 1.0000 0.9602 0.8057 0.9603 1.0000\n H H2 1.0000 0.0398 0.1943 0.0397 1.0000\n H H3 1.0000 0.8912 0.7444 0.8423 1.0000\n H H4 1.0000 0.1088 0.2556 0.1577 1.0000\n H H5 1.0000 0.1868 0.6543 0.6580 1.0000\n H H6 1.0000 0.8131 0.3457 0.3420 1.0000\n H H7 1.0000 0.1438 0.8815 0.6464 1.0000\n H H8 1.0000 0.8562 0.1185 0.3536 1.0000\n H H9 1.0000 0.4842 0.8782 0.8491 1.0000\n H H10 1.0000 0.5158 0.1218 0.1509 1.0000\n H H11 1.0000 0.2977 0.0433 0.8439 1.0000\n H H12 1.0000 0.7023 0.9567 0.1561 1.0000\n H H13 1.0000 0.3366 0.9029 0.9612 1.0000\n H H14 1.0000 0.6634 0.0971 0.0388 1.0000\n H H15 1.0000 0.2182 0.4430 0.8628 1.0000\n H H16 1.0000 0.7818 0.5570 0.1372 1.0000\n H H17 1.0000 0.2838 0.5226 0.9749 1.0000\n H H18 1.0000 0.7162 0.4774 0.0251 1.0000\n H H19 1.0000 0.4323 0.4938 0.8637 1.0000\n H H20 1.0000 0.5677 0.5062 0.1363 1.0000\n H H21 1.0000 0.7070 0.2549 0.6637 1.0000\n H H22 1.0000 0.2930 0.7451 0.3363 1.0000\n H H23 1.0000 0.6904 0.8105 0.5825 1.0000\n H H24 1.0000 0.3096 0.1895 0.4175 1.0000\n C C1 1.0000 0.4502 0.7456 0.5458 1.0000\n C C2 1.0000 0.5498 0.2544 0.4542 1.0000\n C C3 1.0000 0.8217 0.0429 0.7593 1.0000\n C C4 1.0000 0.1783 0.9571 0.2407 1.0000\n C C5 1.0000 0.2274 0.7678 0.6834 1.0000\n C C6 1.0000 0.7726 0.2322 0.3166 1.0000\n C C7 1.0000 0.9759 0.8205 0.8744 1.0000\n C C8 1.0000 0.0241 0.1795 0.1256 1.0000\n C C9 1.0000 0.2945 0.5325 0.8890 1.0000\n C C10 1.0000 0.7055 0.4675 0.1110 1.0000\n C C11 1.0000 0.3461 0.9109 0.8753 1.0000\n C C12 1.0000 0.6539 0.0891 0.1247 1.0000\n N N1 1.0000 0.7656 0.2187 0.7342 1.0000\n N N2 1.0000 0.2344 0.7813 0.2658 1.0000\n N N3 1.0000 0.6218 0.7773 0.5248 1.0000\n N N4 1.0000 0.3782 0.2227 0.4752 1.0000\n N N5 1.0000 0.7230 0.7461 0.4335 1.0000\n N N6 1.0000 0.2770 0.2539 0.5665 1.0000\n N N7 1.0000 0.8158 0.3566 0.7751 1.0000\n N N8 1.0000 0.1842 0.6434 0.2249 1.0000\n O O1 1.0000 0.9132 0.0036 0.8450 1.0000\n O O2 1.0000 0.0868 0.9964 0.1550 1.0000\n O O3 1.0000 0.4090 0.7743 0.6462 1.0000\n O O4 1.0000 0.5910 0.2257 0.3538 1.0000\n O O5 1.0000 0.7810 0.9427 0.7036 1.0000\n O O6 1.0000 0.2190 0.0573 0.2964 1.0000\n O O7 1.0000 0.3554 0.7037 0.4852 1.0000\n O O8 1.0000 0.6446 0.2963 0.5148 1.0000\n O O9 1.0000 0.6552 0.7012 0.3600 1.0000\n O O10 1.0000 0.3448 0.2988 0.6400 1.0000\n O O11 1.0000 0.8759 0.7706 0.4356 1.0000\n O O12 1.0000 0.1241 0.2294 0.5644 1.0000\n O O13 1.0000 0.8919 0.3326 0.8577 1.0000\n O O14 1.0000 0.1081 0.6674 0.1423 1.0000\n O O15 1.0000 0.7731 0.4963 0.7226 1.0000\n O O16 1.0000 0.2269 0.5037 0.2774 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KGd(BH4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7696\n_cell_length_b 8.2527\n_cell_length_c 7.7559\n_cell_angle_alpha 90.0000\n_cell_angle_beta 101.6636\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGd(BH4)4\n_chemical_formula_sum 'K2 Gd2 B8 H32'\n_cell_volume 487.0453\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5000 0.5000 0.0000 1\n K K1 1 0.5000 0.0000 0.5000 1\n Gd Gd2 1 0.0000 0.0000 0.0000 1\n Gd Gd3 1 0.0000 0.5000 0.5000 1\n B B4 1 0.8862 0.7272 0.8110 1\n B B5 1 0.1138 0.2272 0.6890 1\n B B6 1 0.1138 0.2728 0.1890 1\n B B7 1 0.8862 0.7728 0.3110 1\n B B8 1 0.6722 0.3793 0.4016 1\n B B9 1 0.3278 0.8793 0.0984 1\n B B10 1 0.3278 0.6207 0.5984 1\n B B11 1 0.6722 0.1207 0.9016 1\n H H12 1 0.8926 0.7340 0.9723 1\n H H13 1 0.1074 0.2340 0.5277 1\n H H14 1 0.1074 0.2660 0.0277 1\n H H15 1 0.8926 0.7660 0.4723 1\n H H16 1 0.9933 0.8249 0.7721 1\n H H17 1 0.0067 0.3249 0.7279 1\n H H18 1 0.0067 0.1751 0.2279 1\n H H19 1 0.9933 0.6751 0.2721 1\n H H20 1 0.9365 0.5887 0.7842 1\n H H21 1 0.0635 0.0887 0.7158 1\n H H22 1 0.0635 0.4113 0.2158 1\n H H23 1 0.9365 0.9113 0.2842 1\n H H24 1 0.7390 0.7561 0.7323 1\n H H25 1 0.2610 0.2561 0.7677 1\n H H26 1 0.2610 0.2439 0.2677 1\n H H27 1 0.7390 0.7439 0.2323 1\n H H28 1 0.5843 0.2571 0.3875 1\n H H29 1 0.4157 0.7571 0.1125 1\n H H30 1 0.4157 0.7429 0.6125 1\n H H31 1 0.5843 0.2429 0.8875 1\n H H32 1 0.5825 0.4969 0.3505 1\n H H33 1 0.4175 0.9969 0.1495 1\n H H34 1 0.4175 0.5031 0.6495 1\n H H35 1 0.5825 0.0031 0.8505 1\n H H36 1 0.7426 0.4001 0.5583 1\n H H37 1 0.2574 0.9001 0.9417 1\n H H38 1 0.2574 0.5999 0.4417 1\n H H39 1 0.7426 0.0999 0.0583 1\n H H40 1 0.7871 0.3586 0.3132 1\n H H41 1 0.2129 0.8586 0.1868 1\n H H42 1 0.2129 0.6414 0.6868 1\n H H43 1 0.7871 0.1414 0.8132 1\n", + "output": "data_image0\n_chemical_formula_structural K2Gd2B8H31\n_chemical_formula_sum \"K2 Gd2 B8 H31\"\n_cell_length_a 7.7696\n_cell_length_b 8.2527\n_cell_length_c 7.7559\n_cell_angle_alpha 90.0000\n_cell_angle_beta 101.6636\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5000 0.5000 0.0000 1.0000\n K K2 1.0000 0.5000 0.0000 0.5000 1.0000\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Gd Gd2 1.0000 0.0000 0.5000 0.5000 1.0000\n B B1 1.0000 0.8862 0.7272 0.8110 1.0000\n B B2 1.0000 0.1138 0.2272 0.6890 1.0000\n B B3 1.0000 0.1138 0.2728 0.1890 1.0000\n B B4 1.0000 0.8862 0.7728 0.3110 1.0000\n B B5 1.0000 0.6722 0.3793 0.4016 1.0000\n B B6 1.0000 0.3278 0.8793 0.0984 1.0000\n B B7 1.0000 0.3278 0.6207 0.5984 1.0000\n B B8 1.0000 0.6722 0.1207 0.9016 1.0000\n H H1 1.0000 0.8926 0.7340 0.9723 1.0000\n H H2 1.0000 0.1074 0.2340 0.5277 1.0000\n H H3 1.0000 0.1074 0.2660 0.0277 1.0000\n H H4 1.0000 0.8926 0.7660 0.4723 1.0000\n H H5 1.0000 0.9933 0.8249 0.7721 1.0000\n H H6 1.0000 0.0067 0.1751 0.2279 1.0000\n H H7 1.0000 0.9933 0.6751 0.2721 1.0000\n H H8 1.0000 0.9365 0.5887 0.7842 1.0000\n H H9 1.0000 0.0635 0.0887 0.7158 1.0000\n H H10 1.0000 0.0635 0.4113 0.2158 1.0000\n H H11 1.0000 0.9365 0.9113 0.2842 1.0000\n H H12 1.0000 0.7390 0.7561 0.7323 1.0000\n H H13 1.0000 0.2610 0.2561 0.7677 1.0000\n H H14 1.0000 0.2610 0.2439 0.2677 1.0000\n H H15 1.0000 0.7390 0.7439 0.2323 1.0000\n H H16 1.0000 0.5843 0.2571 0.3875 1.0000\n H H17 1.0000 0.4157 0.7571 0.1125 1.0000\n H H18 1.0000 0.4157 0.7429 0.6125 1.0000\n H H19 1.0000 0.5843 0.2429 0.8875 1.0000\n H H20 1.0000 0.5825 0.4969 0.3505 1.0000\n H H21 1.0000 0.4175 0.9969 0.1495 1.0000\n H H22 1.0000 0.4175 0.5031 0.6495 1.0000\n H H23 1.0000 0.5825 0.0031 0.8505 1.0000\n H H24 1.0000 0.7426 0.4001 0.5583 1.0000\n H H25 1.0000 0.2574 0.9001 0.9417 1.0000\n H H26 1.0000 0.2574 0.5999 0.4417 1.0000\n H H27 1.0000 0.7426 0.0999 0.0583 1.0000\n H H28 1.0000 0.7871 0.3586 0.3132 1.0000\n H H29 1.0000 0.2129 0.8586 0.1868 1.0000\n H H30 1.0000 0.2129 0.6414 0.6868 1.0000\n H H31 1.0000 0.7871 0.1414 0.8132 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 37 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2LuC2O6F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1042\n_cell_length_b 9.1042\n_cell_length_c 11.0923\n_cell_angle_alpha 87.7116\n_cell_angle_beta 87.7116\n_cell_angle_gamma 38.5063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2LuC2O6F\n_chemical_formula_sum 'Na8 Lu4 C8 O24 F4'\n_cell_volume 571.9046\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4798 0.2993 0.8789 1\n Na Na1 1 0.7007 0.5202 0.6211 1\n Na Na2 1 0.5202 0.7007 0.1211 1\n Na Na3 1 0.2993 0.4798 0.3789 1\n Na Na4 1 0.8489 0.6635 0.8624 1\n Na Na5 1 0.3365 0.1511 0.6376 1\n Na Na6 1 0.1511 0.3365 0.1376 1\n Na Na7 1 0.6635 0.8489 0.3624 1\n Lu Lu8 1 0.0968 0.7834 0.6274 1\n Lu Lu9 1 0.2166 0.9032 0.8726 1\n Lu Lu10 1 0.9032 0.2166 0.3726 1\n Lu Lu11 1 0.7834 0.0968 0.1274 1\n C C12 1 0.6446 0.2354 0.6154 1\n C C13 1 0.7646 0.3554 0.8846 1\n C C14 1 0.3554 0.7646 0.3846 1\n C C15 1 0.2354 0.6446 0.1154 1\n C C16 1 0.8761 0.7092 0.5816 1\n C C17 1 0.2908 0.1239 0.9184 1\n C C18 1 0.1239 0.2908 0.4184 1\n C C19 1 0.7092 0.8761 0.0816 1\n O O20 1 0.4322 0.4211 0.5832 1\n O O21 1 0.5789 0.5678 0.9168 1\n O O22 1 0.5678 0.5789 0.4168 1\n O O23 1 0.4211 0.4322 0.0832 1\n O O24 1 0.7035 0.0964 0.7000 1\n O O25 1 0.9036 0.2965 0.8000 1\n O O26 1 0.2965 0.9036 0.3000 1\n O O27 1 0.0964 0.7035 0.2000 1\n O O28 1 0.1825 0.8263 0.4372 1\n O O29 1 0.1737 0.8175 0.0628 1\n O O30 1 0.8175 0.1737 0.5628 1\n O O31 1 0.8263 0.1825 0.9372 1\n O O32 1 0.0069 0.6088 0.6770 1\n O O33 1 0.3912 0.9931 0.8230 1\n O O34 1 0.9931 0.3912 0.3230 1\n O O35 1 0.6088 0.0069 0.1770 1\n O O36 1 0.9285 0.7668 0.4959 1\n O O37 1 0.2332 0.0715 0.0041 1\n O O38 1 0.0715 0.2332 0.5041 1\n O O39 1 0.7668 0.9285 0.9959 1\n O O40 1 0.7031 0.7581 0.5717 1\n O O41 1 0.2419 0.2969 0.9283 1\n O O42 1 0.2969 0.2419 0.4283 1\n O O43 1 0.7581 0.7031 0.0717 1\n F F44 1 0.1846 0.6990 0.8183 1\n F F45 1 0.3010 0.8154 0.6817 1\n F F46 1 0.8154 0.3010 0.1817 1\n F F47 1 0.6990 0.1846 0.3183 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Lu4C8O23F4\n_chemical_formula_sum \"Na8 Lu4 C8 O23 F4\"\n_cell_length_a 9.1042\n_cell_length_b 9.1042\n_cell_length_c 11.0923\n_cell_angle_alpha 87.7116\n_cell_angle_beta 87.7116\n_cell_angle_gamma 38.5063\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4798 0.2993 0.8789 1.0000\n Na Na2 1.0000 0.7007 0.5202 0.6211 1.0000\n Na Na3 1.0000 0.5202 0.7007 0.1211 1.0000\n Na Na4 1.0000 0.2993 0.4798 0.3789 1.0000\n Na Na5 1.0000 0.8489 0.6635 0.8624 1.0000\n Na Na6 1.0000 0.3365 0.1511 0.6376 1.0000\n Na Na7 1.0000 0.1511 0.3365 0.1376 1.0000\n Na Na8 1.0000 0.6635 0.8489 0.3624 1.0000\n Lu Lu1 1.0000 0.0968 0.7834 0.6274 1.0000\n Lu Lu2 1.0000 0.2166 0.9032 0.8726 1.0000\n Lu Lu3 1.0000 0.9032 0.2166 0.3726 1.0000\n Lu Lu4 1.0000 0.7834 0.0968 0.1274 1.0000\n C C1 1.0000 0.6446 0.2354 0.6154 1.0000\n C C2 1.0000 0.7646 0.3554 0.8846 1.0000\n C C3 1.0000 0.3554 0.7646 0.3846 1.0000\n C C4 1.0000 0.2354 0.6446 0.1154 1.0000\n C C5 1.0000 0.8761 0.7092 0.5816 1.0000\n C C6 1.0000 0.2908 0.1239 0.9184 1.0000\n C C7 1.0000 0.1239 0.2908 0.4184 1.0000\n C C8 1.0000 0.7092 0.8761 0.0816 1.0000\n O O1 1.0000 0.4322 0.4211 0.5832 1.0000\n O O2 1.0000 0.5789 0.5678 0.9168 1.0000\n O O3 1.0000 0.5678 0.5789 0.4168 1.0000\n O O4 1.0000 0.4211 0.4322 0.0832 1.0000\n O O5 1.0000 0.7035 0.0964 0.7000 1.0000\n O O6 1.0000 0.9036 0.2965 0.8000 1.0000\n O O7 1.0000 0.2965 0.9036 0.3000 1.0000\n O O8 1.0000 0.0964 0.7035 0.2000 1.0000\n O O9 1.0000 0.1825 0.8263 0.4372 1.0000\n O O10 1.0000 0.1737 0.8175 0.0628 1.0000\n O O11 1.0000 0.8175 0.1737 0.5628 1.0000\n O O12 1.0000 0.8263 0.1825 0.9372 1.0000\n O O13 1.0000 0.0069 0.6088 0.6770 1.0000\n O O14 1.0000 0.3912 0.9931 0.8230 1.0000\n O O15 1.0000 0.9931 0.3912 0.3230 1.0000\n O O16 1.0000 0.6088 0.0069 0.1770 1.0000\n O O17 1.0000 0.9285 0.7668 0.4959 1.0000\n O O18 1.0000 0.0715 0.2332 0.5041 1.0000\n O O19 1.0000 0.7668 0.9285 0.9959 1.0000\n O O20 1.0000 0.7031 0.7581 0.5717 1.0000\n O O21 1.0000 0.2419 0.2969 0.9283 1.0000\n O O22 1.0000 0.2969 0.2419 0.4283 1.0000\n O O23 1.0000 0.7581 0.7031 0.0717 1.0000\n F F1 1.0000 0.1846 0.6990 0.8183 1.0000\n F F2 1.0000 0.3010 0.8154 0.6817 1.0000\n F F3 1.0000 0.8154 0.3010 0.1817 1.0000\n F F4 1.0000 0.6990 0.1846 0.3183 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 41 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaNb2H7O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4886\n_cell_length_b 10.1377\n_cell_length_c 12.8847\n_cell_angle_alpha 79.9570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNb2H7O9\n_chemical_formula_sum 'Na4 Nb8 H28 O36'\n_cell_volume 834.5627\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2509 0.4680 0.3408 1\n Na Na1 1 0.7509 0.5320 0.1592 1\n Na Na2 1 0.7491 0.5320 0.6592 1\n Na Na3 1 0.2491 0.4680 0.8408 1\n Nb Nb4 1 0.2800 0.8327 0.4052 1\n Nb Nb5 1 0.7800 0.1673 0.0948 1\n Nb Nb6 1 0.7200 0.1673 0.5948 1\n Nb Nb7 1 0.2200 0.8327 0.9052 1\n Nb Nb8 1 0.1819 0.9998 0.6080 1\n Nb Nb9 1 0.6819 0.0002 0.8920 1\n Nb Nb10 1 0.8181 0.0002 0.3920 1\n Nb Nb11 1 0.3181 0.9998 0.1080 1\n H H12 1 0.7881 0.8718 0.6118 1\n H H13 1 0.2881 0.1282 0.8882 1\n H H14 1 0.2119 0.1282 0.3882 1\n H H15 1 0.7119 0.8718 0.1118 1\n H H16 1 0.5077 0.2239 0.3634 1\n H H17 1 0.0077 0.7761 0.1366 1\n H H18 1 0.4923 0.7761 0.6366 1\n H H19 1 0.9923 0.2239 0.8634 1\n H H20 1 0.4126 0.2236 0.2512 1\n H H21 1 0.9126 0.7764 0.2488 1\n H H22 1 0.5874 0.7764 0.7488 1\n H H23 1 0.0874 0.2236 0.7512 1\n H H24 1 0.3838 0.3809 0.5571 1\n H H25 1 0.8838 0.6191 0.9429 1\n H H26 1 0.6162 0.6191 0.4429 1\n H H27 1 0.1162 0.3809 0.0571 1\n H H28 1 0.1636 0.3143 0.5592 1\n H H29 1 0.6636 0.6857 0.9408 1\n H H30 1 0.8364 0.6857 0.4409 1\n H H31 1 0.3364 0.3143 0.0592 1\n H H32 1 0.3395 0.6524 0.1353 1\n H H33 1 0.8395 0.3476 0.3647 1\n H H34 1 0.6605 0.3476 0.8647 1\n H H35 1 0.1605 0.6524 0.6353 1\n H H36 1 0.3384 0.5034 0.1154 1\n H H37 1 0.8384 0.4966 0.3846 1\n H H38 1 0.6616 0.4966 0.8846 1\n H H39 1 0.1616 0.5034 0.6154 1\n O O40 1 0.2531 0.8245 0.5603 1\n O O41 1 0.7531 0.1755 0.9397 1\n O O42 1 0.7469 0.1755 0.4397 1\n O O43 1 0.2469 0.8245 0.0603 1\n O O44 1 0.0257 0.1712 0.6180 1\n O O45 1 0.5257 0.8288 0.8820 1\n O O46 1 0.9743 0.8288 0.3820 1\n O O47 1 0.4743 0.1712 0.1180 1\n O O48 1 0.1916 0.9267 0.7498 1\n O O49 1 0.6916 0.0733 0.7502 1\n O O50 1 0.8084 0.0733 0.2502 1\n O O51 1 0.3084 0.9267 0.2498 1\n O O52 1 0.4387 0.0829 0.5853 1\n O O53 1 0.9387 0.9171 0.9147 1\n O O54 1 0.5613 0.9171 0.4147 1\n O O55 1 0.0613 0.0829 0.0853 1\n O O56 1 0.3584 0.6652 0.3967 1\n O O57 1 0.8584 0.3348 0.1033 1\n O O58 1 0.6416 0.3348 0.6033 1\n O O59 1 0.1416 0.6652 0.8967 1\n O O60 1 0.8627 0.9501 0.5707 1\n O O61 1 0.3627 0.0499 0.9293 1\n O O62 1 0.1373 0.0499 0.4293 1\n O O63 1 0.6373 0.9501 0.0707 1\n O O64 1 0.3821 0.2492 0.3205 1\n O O65 1 0.8821 0.7508 0.1795 1\n O O66 1 0.6179 0.7508 0.6795 1\n O O67 1 0.1179 0.2492 0.8205 1\n O O68 1 0.2398 0.3994 0.5334 1\n O O69 1 0.7398 0.6006 0.9666 1\n O O70 1 0.7602 0.6006 0.4666 1\n O O71 1 0.2602 0.3994 0.0334 1\n O O72 1 0.3819 0.5610 0.1676 1\n O O73 1 0.8819 0.4390 0.3324 1\n O O74 1 0.6181 0.4390 0.8324 1\n O O75 1 0.1181 0.5610 0.6676 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Nb8H28O35\n_chemical_formula_sum \"Na4 Nb8 H28 O35\"\n_cell_length_a 6.4886\n_cell_length_b 10.1377\n_cell_length_c 12.8847\n_cell_angle_alpha 79.9570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2509 0.4680 0.3408 1.0000\n Na Na2 1.0000 0.7509 0.5320 0.1592 1.0000\n Na Na3 1.0000 0.7491 0.5320 0.6592 1.0000\n Na Na4 1.0000 0.2491 0.4680 0.8408 1.0000\n Nb Nb1 1.0000 0.2800 0.8327 0.4052 1.0000\n Nb Nb2 1.0000 0.7800 0.1673 0.0947 1.0000\n Nb Nb3 1.0000 0.7200 0.1673 0.5948 1.0000\n Nb Nb4 1.0000 0.2200 0.8327 0.9052 1.0000\n Nb Nb5 1.0000 0.1819 0.9998 0.6080 1.0000\n Nb Nb6 1.0000 0.6819 0.0002 0.8920 1.0000\n Nb Nb7 1.0000 0.8181 0.0002 0.3920 1.0000\n Nb Nb8 1.0000 0.3181 0.9998 0.1080 1.0000\n H H1 1.0000 0.7881 0.8718 0.6118 1.0000\n H H2 1.0000 0.2881 0.1282 0.8882 1.0000\n H H3 1.0000 0.2119 0.1282 0.3882 1.0000\n H H4 1.0000 0.7119 0.8718 0.1118 1.0000\n H H5 1.0000 0.5077 0.2239 0.3634 1.0000\n H H6 1.0000 0.0077 0.7761 0.1366 1.0000\n H H7 1.0000 0.4923 0.7761 0.6366 1.0000\n H H8 1.0000 0.9923 0.2239 0.8634 1.0000\n H H9 1.0000 0.4126 0.2236 0.2512 1.0000\n H H10 1.0000 0.9126 0.7764 0.2488 1.0000\n H H11 1.0000 0.5874 0.7764 0.7488 1.0000\n H H12 1.0000 0.0874 0.2236 0.7512 1.0000\n H H13 1.0000 0.3838 0.3809 0.5571 1.0000\n H H14 1.0000 0.8838 0.6191 0.9429 1.0000\n H H15 1.0000 0.6162 0.6191 0.4429 1.0000\n H H16 1.0000 0.1162 0.3809 0.0571 1.0000\n H H17 1.0000 0.1636 0.3143 0.5592 1.0000\n H H18 1.0000 0.6636 0.6857 0.9408 1.0000\n H H19 1.0000 0.8364 0.6857 0.4409 1.0000\n H H20 1.0000 0.3364 0.3143 0.0592 1.0000\n H H21 1.0000 0.3395 0.6524 0.1353 1.0000\n H H22 1.0000 0.8395 0.3476 0.3647 1.0000\n H H23 1.0000 0.6605 0.3476 0.8647 1.0000\n H H24 1.0000 0.1605 0.6524 0.6353 1.0000\n H H25 1.0000 0.3384 0.5034 0.1154 1.0000\n H H26 1.0000 0.8384 0.4966 0.3846 1.0000\n H H27 1.0000 0.6616 0.4966 0.8846 1.0000\n H H28 1.0000 0.1616 0.5034 0.6154 1.0000\n O O1 1.0000 0.2531 0.8245 0.5603 1.0000\n O O2 1.0000 0.7469 0.1755 0.4397 1.0000\n O O3 1.0000 0.2469 0.8245 0.0603 1.0000\n O O4 1.0000 0.0257 0.1712 0.6180 1.0000\n O O5 1.0000 0.5257 0.8288 0.8820 1.0000\n O O6 1.0000 0.9743 0.8288 0.3820 1.0000\n O O7 1.0000 0.4743 0.1712 0.1180 1.0000\n O O8 1.0000 0.1916 0.9267 0.7498 1.0000\n O O9 1.0000 0.6916 0.0733 0.7502 1.0000\n O O10 1.0000 0.8084 0.0733 0.2502 1.0000\n O O11 1.0000 0.3084 0.9267 0.2498 1.0000\n O O12 1.0000 0.4387 0.0829 0.5853 1.0000\n O O13 1.0000 0.9387 0.9171 0.9147 1.0000\n O O14 1.0000 0.5613 0.9171 0.4147 1.0000\n O O15 1.0000 0.0613 0.0829 0.0853 1.0000\n O O16 1.0000 0.3584 0.6652 0.3967 1.0000\n O O17 1.0000 0.8584 0.3348 0.1033 1.0000\n O O18 1.0000 0.6416 0.3348 0.6033 1.0000\n O O19 1.0000 0.1416 0.6652 0.8967 1.0000\n O O20 1.0000 0.8627 0.9501 0.5707 1.0000\n O O21 1.0000 0.3627 0.0499 0.9293 1.0000\n O O22 1.0000 0.1373 0.0499 0.4293 1.0000\n O O23 1.0000 0.6373 0.9501 0.0707 1.0000\n O O24 1.0000 0.3821 0.2492 0.3205 1.0000\n O O25 1.0000 0.8821 0.7508 0.1795 1.0000\n O O26 1.0000 0.6179 0.7508 0.6795 1.0000\n O O27 1.0000 0.1179 0.2492 0.8205 1.0000\n O O28 1.0000 0.2398 0.3994 0.5334 1.0000\n O O29 1.0000 0.7398 0.6006 0.9666 1.0000\n O O30 1.0000 0.7602 0.6006 0.4666 1.0000\n O O31 1.0000 0.2602 0.3994 0.0334 1.0000\n O O32 1.0000 0.3819 0.5610 0.1676 1.0000\n O O33 1.0000 0.8819 0.4390 0.3324 1.0000\n O O34 1.0000 0.6181 0.4390 0.8324 1.0000\n O O35 1.0000 0.1181 0.5610 0.6676 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tl4PbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5551\n_cell_length_b 8.5551\n_cell_length_c 13.0768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl4PbSe3\n_chemical_formula_sum 'Tl16 Pb4 Se12'\n_cell_volume 957.0813\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.3284 0.3827 0.4038 1\n Tl Tl1 1 0.6716 0.3827 0.9038 1\n Tl Tl2 1 0.3284 0.6173 0.9038 1\n Tl Tl3 1 0.6716 0.6173 0.4038 1\n Tl Tl4 1 0.8827 0.8284 0.9038 1\n Tl Tl5 1 0.1173 0.8284 0.4038 1\n Tl Tl6 1 0.8827 0.1716 0.4038 1\n Tl Tl7 1 0.1173 0.1716 0.9038 1\n Tl Tl8 1 0.1716 0.1173 0.5962 1\n Tl Tl9 1 0.8284 0.1173 0.0962 1\n Tl Tl10 1 0.1716 0.8827 0.0962 1\n Tl Tl11 1 0.8284 0.8827 0.5962 1\n Tl Tl12 1 0.6173 0.6716 0.0962 1\n Tl Tl13 1 0.3827 0.6716 0.5962 1\n Tl Tl14 1 0.6173 0.3284 0.5962 1\n Tl Tl15 1 0.3827 0.3284 0.0962 1\n Pb Pb16 1 0.0000 0.5000 0.2113 1\n Pb Pb17 1 0.0000 0.5000 0.7113 1\n Pb Pb18 1 0.5000 0.0000 0.7887 1\n Pb Pb19 1 0.5000 0.0000 0.2887 1\n Se Se20 1 0.0000 0.5000 0.4955 1\n Se Se21 1 0.0000 0.5000 0.9955 1\n Se Se22 1 0.5000 0.0000 0.5045 1\n Se Se23 1 0.5000 0.0000 0.0045 1\n Se Se24 1 0.3279 0.6721 0.2500 1\n Se Se25 1 0.6721 0.6721 0.7500 1\n Se Se26 1 0.3279 0.3279 0.7500 1\n Se Se27 1 0.6721 0.3279 0.2500 1\n Se Se28 1 0.1721 0.8279 0.7500 1\n Se Se29 1 0.8279 0.8279 0.2500 1\n Se Se30 1 0.1721 0.1721 0.2500 1\n Se Se31 1 0.8279 0.1721 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Tl15Pb4Se12\n_chemical_formula_sum \"Tl15 Pb4 Se12\"\n_cell_length_a 8.5551\n_cell_length_b 8.5551\n_cell_length_c 13.0768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.3284 0.3827 0.4038 1.0000\n Tl Tl2 1.0000 0.6716 0.3827 0.9038 1.0000\n Tl Tl3 1.0000 0.3284 0.6173 0.9038 1.0000\n Tl Tl4 1.0000 0.6716 0.6173 0.4038 1.0000\n Tl Tl5 1.0000 0.1173 0.8284 0.4038 1.0000\n Tl Tl6 1.0000 0.8827 0.1716 0.4038 1.0000\n Tl Tl7 1.0000 0.1173 0.1716 0.9038 1.0000\n Tl Tl8 1.0000 0.1716 0.1173 0.5962 1.0000\n Tl Tl9 1.0000 0.8284 0.1173 0.0962 1.0000\n Tl Tl10 1.0000 0.1716 0.8827 0.0962 1.0000\n Tl Tl11 1.0000 0.8284 0.8827 0.5962 1.0000\n Tl Tl12 1.0000 0.6173 0.6716 0.0962 1.0000\n Tl Tl13 1.0000 0.3827 0.6716 0.5962 1.0000\n Tl Tl14 1.0000 0.6173 0.3284 0.5962 1.0000\n Tl Tl15 1.0000 0.3827 0.3284 0.0962 1.0000\n Pb Pb1 1.0000 0.0000 0.5000 0.2113 1.0000\n Pb Pb2 1.0000 0.0000 0.5000 0.7113 1.0000\n Pb Pb3 1.0000 0.5000 0.0000 0.7887 1.0000\n Pb Pb4 1.0000 0.5000 0.0000 0.2887 1.0000\n Se Se1 1.0000 0.0000 0.5000 0.4955 1.0000\n Se Se2 1.0000 0.0000 0.5000 0.9955 1.0000\n Se Se3 1.0000 0.5000 0.0000 0.5045 1.0000\n Se Se4 1.0000 0.5000 0.0000 0.0045 1.0000\n Se Se5 1.0000 0.3279 0.6721 0.2500 1.0000\n Se Se6 1.0000 0.6721 0.6721 0.7500 1.0000\n Se Se7 1.0000 0.3279 0.3279 0.7500 1.0000\n Se Se8 1.0000 0.6721 0.3279 0.2500 1.0000\n Se Se9 1.0000 0.1721 0.8279 0.7500 1.0000\n Se Se10 1.0000 0.8279 0.8279 0.2500 1.0000\n Se Se11 1.0000 0.1721 0.1721 0.2500 1.0000\n Se Se12 1.0000 0.8279 0.1721 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H8C5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8540\n_cell_length_b 6.8540\n_cell_length_c 9.3508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H8C5\n_chemical_formula_sum 'H32 C20'\n_cell_volume 439.2790\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.8108 0.4479 0.6635 1\n H H1 1 0.3108 0.0521 0.8365 1\n H H2 1 0.1892 0.5521 0.6635 1\n H H3 1 0.6892 0.9479 0.8365 1\n H H4 1 0.4479 0.1892 0.3365 1\n H H5 1 0.0521 0.6892 0.1635 1\n H H6 1 0.5521 0.8108 0.3365 1\n H H7 1 0.9479 0.3108 0.1635 1\n H H8 1 0.5198 0.6271 0.7623 1\n H H9 1 0.0198 0.8729 0.7377 1\n H H10 1 0.4802 0.3729 0.7623 1\n H H11 1 0.9802 0.1271 0.7377 1\n H H12 1 0.6271 0.4802 0.2377 1\n H H13 1 0.8729 0.9802 0.2623 1\n H H14 1 0.3729 0.5198 0.2377 1\n H H15 1 0.1271 0.0198 0.2623 1\n H H16 1 0.7333 0.7808 0.5670 1\n H H17 1 0.2334 0.7192 0.9330 1\n H H18 1 0.2666 0.2192 0.5670 1\n H H19 1 0.7667 0.2808 0.9330 1\n H H20 1 0.7808 0.2666 0.4330 1\n H H21 1 0.7192 0.7667 0.0670 1\n H H22 1 0.2192 0.7333 0.4330 1\n H H23 1 0.2808 0.2334 0.0670 1\n H H24 1 0.8431 0.6310 0.4350 1\n H H25 1 0.3431 0.8690 0.0650 1\n H H26 1 0.1569 0.3690 0.4350 1\n H H27 1 0.6569 0.1310 0.0650 1\n H H28 1 0.6310 0.1569 0.5650 1\n H H29 1 0.8690 0.6569 0.9350 1\n H H30 1 0.3690 0.8431 0.5650 1\n H H31 1 0.1310 0.3431 0.9350 1\n C C32 1 0.6805 0.4698 0.5960 1\n C C33 1 0.1805 0.0302 0.9040 1\n C C34 1 0.3195 0.5302 0.5960 1\n C C35 1 0.8195 0.9698 0.9040 1\n C C36 1 0.4698 0.3195 0.4040 1\n C C37 1 0.0302 0.8195 0.0960 1\n C C38 1 0.5302 0.6805 0.4040 1\n C C39 1 0.9698 0.1805 0.0960 1\n C C40 1 0.7104 0.6503 0.5004 1\n C C41 1 0.2104 0.8497 0.9996 1\n C C42 1 0.2896 0.3497 0.5004 1\n C C43 1 0.7896 0.1503 0.9996 1\n C C44 1 0.6503 0.2896 0.4996 1\n C C45 1 0.8497 0.7896 0.0004 1\n C C46 1 0.3497 0.7104 0.4996 1\n C C47 1 0.1503 0.2104 0.0004 1\n C C48 1 0.5000 0.5000 0.6913 1\n C C49 1 0.0000 0.0000 0.8087 1\n C C50 1 0.5000 0.5000 0.3087 1\n C C51 1 0.0000 0.0000 0.1913 1\n", + "output": "data_image0\n_chemical_formula_structural H31C20\n_chemical_formula_sum \"H31 C20\"\n_cell_length_a 6.8540\n_cell_length_b 6.8540\n_cell_length_c 9.3508\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.8108 0.4479 0.6635 1.0000\n H H2 1.0000 0.3108 0.0521 0.8365 1.0000\n H H3 1.0000 0.1892 0.5521 0.6635 1.0000\n H H4 1.0000 0.6892 0.9479 0.8365 1.0000\n H H5 1.0000 0.4479 0.1892 0.3365 1.0000\n H H6 1.0000 0.0521 0.6892 0.1635 1.0000\n H H7 1.0000 0.5521 0.8108 0.3365 1.0000\n H H8 1.0000 0.9479 0.3108 0.1635 1.0000\n H H9 1.0000 0.5198 0.6271 0.7623 1.0000\n H H10 1.0000 0.0198 0.8729 0.7377 1.0000\n H H11 1.0000 0.4802 0.3729 0.7623 1.0000\n H H12 1.0000 0.9802 0.1271 0.7377 1.0000\n H H13 1.0000 0.6271 0.4802 0.2377 1.0000\n H H14 1.0000 0.8729 0.9802 0.2623 1.0000\n H H15 1.0000 0.3729 0.5198 0.2377 1.0000\n H H16 1.0000 0.1271 0.0198 0.2623 1.0000\n H H17 1.0000 0.7333 0.7808 0.5670 1.0000\n H H18 1.0000 0.2334 0.7192 0.9330 1.0000\n H H19 1.0000 0.7667 0.2808 0.9330 1.0000\n H H20 1.0000 0.7808 0.2666 0.4330 1.0000\n H H21 1.0000 0.7192 0.7667 0.0670 1.0000\n H H22 1.0000 0.2192 0.7333 0.4330 1.0000\n H H23 1.0000 0.2808 0.2334 0.0670 1.0000\n H H24 1.0000 0.8431 0.6310 0.4350 1.0000\n H H25 1.0000 0.3431 0.8690 0.0650 1.0000\n H H26 1.0000 0.1569 0.3690 0.4350 1.0000\n H H27 1.0000 0.6569 0.1310 0.0650 1.0000\n H H28 1.0000 0.6310 0.1569 0.5650 1.0000\n H H29 1.0000 0.8690 0.6569 0.9350 1.0000\n H H30 1.0000 0.3690 0.8431 0.5650 1.0000\n H H31 1.0000 0.1310 0.3431 0.9350 1.0000\n C C1 1.0000 0.6805 0.4698 0.5960 1.0000\n C C2 1.0000 0.1805 0.0302 0.9040 1.0000\n C C3 1.0000 0.3195 0.5302 0.5960 1.0000\n C C4 1.0000 0.8195 0.9698 0.9040 1.0000\n C C5 1.0000 0.4698 0.3195 0.4040 1.0000\n C C6 1.0000 0.0302 0.8195 0.0960 1.0000\n C C7 1.0000 0.5302 0.6805 0.4040 1.0000\n C C8 1.0000 0.9698 0.1805 0.0960 1.0000\n C C9 1.0000 0.7104 0.6503 0.5004 1.0000\n C C10 1.0000 0.2104 0.8497 0.9996 1.0000\n C C11 1.0000 0.2896 0.3497 0.5004 1.0000\n C C12 1.0000 0.7896 0.1503 0.9996 1.0000\n C C13 1.0000 0.6503 0.2896 0.4996 1.0000\n C C14 1.0000 0.8497 0.7896 0.0004 1.0000\n C C15 1.0000 0.3497 0.7104 0.4996 1.0000\n C C16 1.0000 0.1503 0.2104 0.0004 1.0000\n C C17 1.0000 0.5000 0.5000 0.6913 1.0000\n C C18 1.0000 0.0000 0.0000 0.8087 1.0000\n C C19 1.0000 0.5000 0.5000 0.3087 1.0000\n C C20 1.0000 0.0000 0.0000 0.1913 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H6C3S(NO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2566\n_cell_length_b 5.5871\n_cell_length_c 15.2970\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.6511\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H6C3S(NO)2\n_chemical_formula_sum 'H24 C12 S4 N8 O8'\n_cell_volume 781.7460\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.3853 0.6257 0.0685 1\n H H1 1 0.3853 0.8743 0.5685 1\n H H2 1 0.6147 0.3743 0.9315 1\n H H3 1 0.6147 0.1257 0.4315 1\n H H4 1 0.4723 0.7761 0.0169 1\n H H5 1 0.4723 0.7239 0.5169 1\n H H6 1 0.5277 0.2239 0.9831 1\n H H7 1 0.5277 0.2761 0.4831 1\n H H8 1 0.2840 0.1644 0.1307 1\n H H9 1 0.2840 0.3356 0.6307 1\n H H10 1 0.7160 0.8356 0.8693 1\n H H11 1 0.7160 0.6644 0.3693 1\n H H12 1 0.0168 0.5410 0.1282 1\n H H13 1 0.0168 0.9590 0.6282 1\n H H14 1 0.9832 0.4590 0.8718 1\n H H15 1 0.9832 0.0410 0.3718 1\n H H16 1 0.0291 0.6709 0.2403 1\n H H17 1 0.0291 0.8291 0.7403 1\n H H18 1 0.9709 0.3291 0.7597 1\n H H19 1 0.9709 0.1709 0.2597 1\n H H20 1 0.1832 0.5142 0.2619 1\n H H21 1 0.1832 0.9858 0.7619 1\n H H22 1 0.8168 0.4858 0.7381 1\n H H23 1 0.8168 0.0142 0.2381 1\n C C24 1 0.0896 0.6287 0.2063 1\n C C25 1 0.0896 0.8713 0.7063 1\n C C26 1 0.9104 0.3713 0.7937 1\n C C27 1 0.9104 0.1287 0.2937 1\n C C28 1 0.3835 0.9944 0.0703 1\n C C29 1 0.3835 0.5056 0.5703 1\n C C30 1 0.6165 0.0056 0.9297 1\n C C31 1 0.6165 0.4944 0.4297 1\n C C32 1 0.2486 0.8070 0.1389 1\n C C33 1 0.2486 0.6930 0.6389 1\n C C34 1 0.7514 0.1930 0.8611 1\n C C35 1 0.7514 0.3070 0.3611 1\n S S36 1 0.1513 0.9109 0.1906 1\n S S37 1 0.1513 0.5891 0.6906 1\n S S38 1 0.8487 0.0891 0.8094 1\n S S39 1 0.8487 0.4109 0.3094 1\n N N40 1 0.4164 0.7793 0.0507 1\n N N41 1 0.4164 0.7207 0.5506 1\n N N42 1 0.5836 0.2207 0.9494 1\n N N43 1 0.5836 0.2793 0.4494 1\n N N44 1 0.3050 0.9961 0.1165 1\n N N45 1 0.3050 0.5039 0.6165 1\n N N46 1 0.6950 0.0039 0.8835 1\n N N47 1 0.6950 0.4961 0.3835 1\n O O48 1 0.4165 0.1901 0.0508 1\n O O49 1 0.4165 0.3099 0.5508 1\n O O50 1 0.5835 0.8099 0.9492 1\n O O51 1 0.5835 0.6901 0.4492 1\n O O52 1 0.2618 0.5936 0.1250 1\n O O53 1 0.2618 0.9064 0.6250 1\n O O54 1 0.7382 0.4064 0.8750 1\n O O55 1 0.7382 0.0936 0.3750 1\n", + "output": "data_image0\n_chemical_formula_structural H24C11S4N8O8\n_chemical_formula_sum \"H24 C11 S4 N8 O8\"\n_cell_length_a 11.2566\n_cell_length_b 5.5871\n_cell_length_c 15.2970\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.6511\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.3853 0.6257 0.0685 1.0000\n H H2 1.0000 0.3853 0.8743 0.5685 1.0000\n H H3 1.0000 0.6147 0.3743 0.9315 1.0000\n H H4 1.0000 0.6147 0.1257 0.4315 1.0000\n H H5 1.0000 0.4723 0.7761 0.0169 1.0000\n H H6 1.0000 0.4723 0.7239 0.5169 1.0000\n H H7 1.0000 0.5277 0.2239 0.9831 1.0000\n H H8 1.0000 0.5277 0.2761 0.4831 1.0000\n H H9 1.0000 0.2840 0.1644 0.1307 1.0000\n H H10 1.0000 0.2840 0.3356 0.6307 1.0000\n H H11 1.0000 0.7160 0.8356 0.8693 1.0000\n H H12 1.0000 0.7160 0.6644 0.3693 1.0000\n H H13 1.0000 0.0168 0.5410 0.1282 1.0000\n H H14 1.0000 0.0168 0.9590 0.6282 1.0000\n H H15 1.0000 0.9832 0.4590 0.8718 1.0000\n H H16 1.0000 0.9832 0.0410 0.3718 1.0000\n H H17 1.0000 0.0291 0.6709 0.2403 1.0000\n H H18 1.0000 0.0291 0.8291 0.7403 1.0000\n H H19 1.0000 0.9709 0.3291 0.7597 1.0000\n H H20 1.0000 0.9709 0.1709 0.2597 1.0000\n H H21 1.0000 0.1832 0.5142 0.2619 1.0000\n H H22 1.0000 0.1832 0.9858 0.7619 1.0000\n H H23 1.0000 0.8168 0.4858 0.7381 1.0000\n H H24 1.0000 0.8168 0.0142 0.2381 1.0000\n C C1 1.0000 0.0896 0.6287 0.2063 1.0000\n C C2 1.0000 0.0896 0.8713 0.7063 1.0000\n C C3 1.0000 0.9104 0.3713 0.7937 1.0000\n C C4 1.0000 0.9104 0.1287 0.2937 1.0000\n C C5 1.0000 0.3835 0.9944 0.0703 1.0000\n C C6 1.0000 0.6165 0.0056 0.9297 1.0000\n C C7 1.0000 0.6165 0.4944 0.4297 1.0000\n C C8 1.0000 0.2486 0.8070 0.1389 1.0000\n C C9 1.0000 0.2486 0.6930 0.6389 1.0000\n C C10 1.0000 0.7514 0.1930 0.8611 1.0000\n C C11 1.0000 0.7514 0.3070 0.3611 1.0000\n S S1 1.0000 0.1513 0.9109 0.1906 1.0000\n S S2 1.0000 0.1513 0.5891 0.6906 1.0000\n S S3 1.0000 0.8487 0.0891 0.8094 1.0000\n S S4 1.0000 0.8487 0.4109 0.3094 1.0000\n N N1 1.0000 0.4164 0.7793 0.0507 1.0000\n N N2 1.0000 0.4164 0.7207 0.5507 1.0000\n N N3 1.0000 0.5836 0.2207 0.9494 1.0000\n N N4 1.0000 0.5836 0.2793 0.4494 1.0000\n N N5 1.0000 0.3050 0.9961 0.1165 1.0000\n N N6 1.0000 0.3050 0.5039 0.6165 1.0000\n N N7 1.0000 0.6950 0.0039 0.8835 1.0000\n N N8 1.0000 0.6950 0.4961 0.3835 1.0000\n O O1 1.0000 0.4165 0.1901 0.0508 1.0000\n O O2 1.0000 0.4165 0.3099 0.5508 1.0000\n O O3 1.0000 0.5835 0.8099 0.9492 1.0000\n O O4 1.0000 0.5835 0.6901 0.4492 1.0000\n O O5 1.0000 0.2618 0.5936 0.1250 1.0000\n O O6 1.0000 0.2618 0.9064 0.6250 1.0000\n O O7 1.0000 0.7382 0.4064 0.8750 1.0000\n O O8 1.0000 0.7382 0.0936 0.3750 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 47 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ir(SeBr3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6880\n_cell_length_b 12.2640\n_cell_length_c 14.1562\n_cell_angle_alpha 90.8031\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir(SeBr3)3\n_chemical_formula_sum 'Ir4 Se12 Br36'\n_cell_volume 1681.7920\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.2446 0.7474 0.4938 1\n Ir Ir1 1 0.2554 0.2474 0.9938 1\n Ir Ir2 1 0.7554 0.2526 0.5062 1\n Ir Ir3 1 0.7446 0.7526 0.0062 1\n Se Se4 1 0.2591 0.8729 0.6231 1\n Se Se5 1 0.2409 0.3729 0.1231 1\n Se Se6 1 0.7409 0.1271 0.3769 1\n Se Se7 1 0.7591 0.6271 0.8769 1\n Se Se8 1 0.1957 0.5917 0.5864 1\n Se Se9 1 0.3043 0.0917 0.0864 1\n Se Se10 1 0.8043 0.4083 0.4136 1\n Se Se11 1 0.6957 0.9083 0.9136 1\n Se Se12 1 0.0113 0.7864 0.4569 1\n Se Se13 1 0.4887 0.2864 0.9569 1\n Se Se14 1 0.9887 0.2136 0.5431 1\n Se Se15 1 0.5113 0.7136 0.0431 1\n Br Br16 1 0.4990 0.7561 0.5294 1\n Br Br17 1 0.0010 0.2561 0.0294 1\n Br Br18 1 0.5010 0.2439 0.4706 1\n Br Br19 1 -0.0010 0.7439 0.9706 1\n Br Br20 1 0.2733 0.5933 0.3764 1\n Br Br21 1 0.2267 0.0933 0.8764 1\n Br Br22 1 0.7267 0.4067 0.6236 1\n Br Br23 1 0.7733 0.9067 0.1236 1\n Br Br24 1 0.2634 0.8867 0.3662 1\n Br Br25 1 0.2366 0.3867 0.8662 1\n Br Br26 1 0.7366 0.1133 0.6338 1\n Br Br27 1 0.7634 0.6133 0.1338 1\n Br Br28 1 0.0327 0.9374 0.6555 1\n Br Br29 1 0.4673 0.4374 0.1555 1\n Br Br30 1 0.9673 0.0626 0.3445 1\n Br Br31 1 0.5327 0.5626 0.8445 1\n Br Br32 1 0.3534 0.0403 0.5753 1\n Br Br33 1 0.1466 0.5403 0.0753 1\n Br Br34 1 0.6466 0.9597 0.4247 1\n Br Br35 1 0.8534 0.4597 0.9247 1\n Br Br36 1 0.1496 0.6505 0.7448 1\n Br Br37 1 0.3504 0.1505 0.2448 1\n Br Br38 1 0.8504 0.3495 0.2552 1\n Br Br39 1 0.6496 0.8495 0.7552 1\n Br Br40 1 0.3987 0.4930 0.6126 1\n Br Br41 1 0.1013 -0.0070 0.1126 1\n Br Br42 1 0.6013 0.5070 0.3874 1\n Br Br43 1 0.8987 0.0070 0.8874 1\n Br Br44 1 0.8699 0.6726 0.5518 1\n Br Br45 1 0.6301 0.1726 0.0518 1\n Br Br46 1 0.1301 0.3274 0.4482 1\n Br Br47 1 0.3699 0.8274 0.9482 1\n Br Br48 1 0.9393 0.7125 0.3104 1\n Br Br49 1 0.5607 0.2125 0.8104 1\n Br Br50 1 0.0607 0.2875 0.6896 1\n Br Br51 1 0.4393 0.7875 0.1896 1\n", + "output": "data_image0\n_chemical_formula_structural Ir4Se12Br35\n_chemical_formula_sum \"Ir4 Se12 Br35\"\n_cell_length_a 9.6880\n_cell_length_b 12.2640\n_cell_length_c 14.1562\n_cell_angle_alpha 90.8031\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1.0000 0.2446 0.7474 0.4938 1.0000\n Ir Ir2 1.0000 0.2554 0.2474 0.9938 1.0000\n Ir Ir3 1.0000 0.7554 0.2526 0.5062 1.0000\n Ir Ir4 1.0000 0.7446 0.7526 0.0062 1.0000\n Se Se1 1.0000 0.2591 0.8729 0.6231 1.0000\n Se Se2 1.0000 0.2409 0.3729 0.1231 1.0000\n Se Se3 1.0000 0.7409 0.1271 0.3769 1.0000\n Se Se4 1.0000 0.7591 0.6271 0.8769 1.0000\n Se Se5 1.0000 0.1957 0.5917 0.5864 1.0000\n Se Se6 1.0000 0.3043 0.0917 0.0864 1.0000\n Se Se7 1.0000 0.8043 0.4083 0.4136 1.0000\n Se Se8 1.0000 0.6957 0.9083 0.9136 1.0000\n Se Se9 1.0000 0.0113 0.7864 0.4569 1.0000\n Se Se10 1.0000 0.4887 0.2864 0.9569 1.0000\n Se Se11 1.0000 0.9887 0.2136 0.5431 1.0000\n Se Se12 1.0000 0.5113 0.7136 0.0431 1.0000\n Br Br1 1.0000 0.4990 0.7561 0.5294 1.0000\n Br Br2 1.0000 0.0010 0.2561 0.0294 1.0000\n Br Br3 1.0000 0.5010 0.2439 0.4706 1.0000\n Br Br4 1.0000 0.9990 0.7439 0.9706 1.0000\n Br Br5 1.0000 0.2733 0.5933 0.3764 1.0000\n Br Br6 1.0000 0.2267 0.0933 0.8764 1.0000\n Br Br7 1.0000 0.7267 0.4067 0.6236 1.0000\n Br Br8 1.0000 0.7733 0.9067 0.1236 1.0000\n Br Br9 1.0000 0.2634 0.8867 0.3662 1.0000\n Br Br10 1.0000 0.2366 0.3867 0.8662 1.0000\n Br Br11 1.0000 0.7366 0.1133 0.6338 1.0000\n Br Br12 1.0000 0.7634 0.6133 0.1338 1.0000\n Br Br13 1.0000 0.0327 0.9374 0.6555 1.0000\n Br Br14 1.0000 0.4673 0.4374 0.1555 1.0000\n Br Br15 1.0000 0.9673 0.0626 0.3445 1.0000\n Br Br16 1.0000 0.5327 0.5626 0.8445 1.0000\n Br Br17 1.0000 0.3534 0.0403 0.5753 1.0000\n Br Br18 1.0000 0.1466 0.5403 0.0753 1.0000\n Br Br19 1.0000 0.6466 0.9597 0.4247 1.0000\n Br Br20 1.0000 0.8534 0.4597 0.9247 1.0000\n Br Br21 1.0000 0.1496 0.6505 0.7448 1.0000\n Br Br22 1.0000 0.3504 0.1505 0.2448 1.0000\n Br Br23 1.0000 0.8504 0.3495 0.2552 1.0000\n Br Br24 1.0000 0.6496 0.8495 0.7552 1.0000\n Br Br25 1.0000 0.3987 0.4930 0.6126 1.0000\n Br Br26 1.0000 0.1013 0.9930 0.1126 1.0000\n Br Br27 1.0000 0.6013 0.5070 0.3874 1.0000\n Br Br28 1.0000 0.8987 0.0070 0.8874 1.0000\n Br Br29 1.0000 0.8699 0.6726 0.5518 1.0000\n Br Br30 1.0000 0.6301 0.1726 0.0518 1.0000\n Br Br31 1.0000 0.1301 0.3274 0.4482 1.0000\n Br Br32 1.0000 0.9393 0.7125 0.3104 1.0000\n Br Br33 1.0000 0.5607 0.2125 0.8104 1.0000\n Br Br34 1.0000 0.0607 0.2875 0.6896 1.0000\n Br Br35 1.0000 0.4393 0.7875 0.1896 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Dy3(Al3Ru)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7616\n_cell_length_b 8.7617\n_cell_length_c 9.4942\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3(Al3Ru)4\n_chemical_formula_sum 'Dy6 Al24 Ru8'\n_cell_volume 631.1897\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.1931 0.8069 0.2500 1\n Dy Dy1 1 0.1931 0.3863 0.2500 1\n Dy Dy2 1 0.6137 0.8069 0.2500 1\n Dy Dy3 1 0.8069 0.1931 0.7500 1\n Dy Dy4 1 0.8069 0.6137 0.7500 1\n Dy Dy5 1 0.3863 0.1931 0.7500 1\n Al Al6 1 0.5611 0.4389 0.2500 1\n Al Al7 1 0.5611 0.1221 0.2500 1\n Al Al8 1 0.8779 0.4389 0.2500 1\n Al Al9 1 0.4389 0.5611 0.7500 1\n Al Al10 1 0.4389 0.8779 0.7500 1\n Al Al11 1 0.1221 0.5611 0.7500 1\n Al Al12 1 0.3247 0.1624 0.4232 1\n Al Al13 1 0.8376 0.1624 0.4232 1\n Al Al14 1 0.8376 0.6753 0.4232 1\n Al Al15 1 0.6753 0.8376 0.5768 1\n Al Al16 1 0.1624 0.8376 0.5768 1\n Al Al17 1 0.1624 0.3247 0.5769 1\n Al Al18 1 0.6753 0.8376 0.9232 1\n Al Al19 1 0.1624 0.8376 0.9232 1\n Al Al20 1 0.1624 0.3247 0.9232 1\n Al Al21 1 0.3247 0.1624 0.0768 1\n Al Al22 1 0.8376 0.1624 0.0768 1\n Al Al23 1 0.8376 0.6753 0.0768 1\n Al Al24 1 0.6667 0.3333 0.5091 1\n Al Al25 1 0.3333 0.6667 0.4909 1\n Al Al26 1 0.3333 0.6667 0.0091 1\n Al Al27 1 0.6667 0.3333 0.9909 1\n Al Al28 1 -0.0000 -0.0000 0.2500 1\n Al Al29 1 0.0000 0.0000 0.7500 1\n Ru Ru30 1 0.0000 0.0000 0.5000 1\n Ru Ru31 1 -0.0000 -0.0000 -0.0000 1\n Ru Ru32 1 0.5000 0.5000 0.5000 1\n Ru Ru33 1 0.5000 -0.0000 0.5000 1\n Ru Ru34 1 0.0000 0.5000 0.5000 1\n Ru Ru35 1 0.5000 0.5000 0.0000 1\n Ru Ru36 1 0.5000 -0.0000 0.0000 1\n Ru Ru37 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Dy6Al24Ru7\n_chemical_formula_sum \"Dy6 Al24 Ru7\"\n_cell_length_a 8.7616\n_cell_length_b 8.7617\n_cell_length_c 9.4942\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.1931 0.8069 0.2500 1.0000\n Dy Dy2 1.0000 0.1931 0.3863 0.2500 1.0000\n Dy Dy3 1.0000 0.6137 0.8069 0.2500 1.0000\n Dy Dy4 1.0000 0.8069 0.1931 0.7500 1.0000\n Dy Dy5 1.0000 0.8069 0.6137 0.7500 1.0000\n Dy Dy6 1.0000 0.3863 0.1931 0.7500 1.0000\n Al Al1 1.0000 0.5611 0.4389 0.2500 1.0000\n Al Al2 1.0000 0.5611 0.1221 0.2500 1.0000\n Al Al3 1.0000 0.8779 0.4389 0.2500 1.0000\n Al Al4 1.0000 0.4389 0.5611 0.7500 1.0000\n Al Al5 1.0000 0.4389 0.8779 0.7500 1.0000\n Al Al6 1.0000 0.1221 0.5611 0.7500 1.0000\n Al Al7 1.0000 0.3247 0.1624 0.4232 1.0000\n Al Al8 1.0000 0.8376 0.1624 0.4232 1.0000\n Al Al9 1.0000 0.8376 0.6753 0.4232 1.0000\n Al Al10 1.0000 0.6753 0.8376 0.5768 1.0000\n Al Al11 1.0000 0.1624 0.8376 0.5768 1.0000\n Al Al12 1.0000 0.1624 0.3247 0.5769 1.0000\n Al Al13 1.0000 0.6753 0.8376 0.9232 1.0000\n Al Al14 1.0000 0.1624 0.8376 0.9232 1.0000\n Al Al15 1.0000 0.1624 0.3247 0.9232 1.0000\n Al Al16 1.0000 0.3247 0.1624 0.0768 1.0000\n Al Al17 1.0000 0.8376 0.1624 0.0768 1.0000\n Al Al18 1.0000 0.8376 0.6753 0.0768 1.0000\n Al Al19 1.0000 0.6667 0.3333 0.5091 1.0000\n Al Al20 1.0000 0.3333 0.6667 0.4909 1.0000\n Al Al21 1.0000 0.3333 0.6667 0.0091 1.0000\n Al Al22 1.0000 0.6667 0.3333 0.9909 1.0000\n Al Al23 1.0000 1.0000 1.0000 0.2500 1.0000\n Al Al24 1.0000 0.0000 0.0000 0.7500 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ru Ru3 1.0000 0.5000 1.0000 0.5000 1.0000\n Ru Ru4 1.0000 0.0000 0.5000 0.5000 1.0000\n Ru Ru5 1.0000 0.5000 0.5000 0.0000 1.0000\n Ru Ru6 1.0000 0.5000 1.0000 0.0000 1.0000\n Ru Ru7 1.0000 0.0000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrLiAlF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0400\n_cell_length_b 8.6970\n_cell_length_c 10.2495\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1847\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiAlF6\n_chemical_formula_sum 'Sr4 Li4 Al4 F24'\n_cell_volume 449.2585\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7464 0.7394 0.0000 1\n Sr Sr1 1 0.2536 0.2394 0.5000 1\n Sr Sr2 1 0.2536 0.2606 1.0000 1\n Sr Sr3 1 0.7464 0.7606 0.5000 1\n Li Li4 1 0.7380 0.0839 0.7536 1\n Li Li5 1 0.2620 0.5839 0.7464 1\n Li Li6 1 0.2620 0.9161 0.2464 1\n Li Li7 1 0.7380 0.4161 0.2536 1\n Al Al8 1 0.7606 0.0827 0.2504 1\n Al Al9 1 0.2394 0.5827 0.2496 1\n Al Al10 1 0.2394 0.9173 0.7496 1\n Al Al11 1 0.7606 0.4173 0.7504 1\n F F12 1 0.8749 0.2389 0.3532 1\n F F13 1 0.1251 0.7389 0.1468 1\n F F14 1 0.1251 0.7611 0.6468 1\n F F15 1 0.8749 0.2611 0.8532 1\n F F16 1 0.4721 0.0612 0.3537 1\n F F17 1 0.5279 0.5612 0.1463 1\n F F18 1 0.5279 0.9388 0.6463 1\n F F19 1 0.4721 0.4388 0.8537 1\n F F20 1 0.6181 0.2325 0.1514 1\n F F21 1 0.3819 0.7325 0.3486 1\n F F22 1 0.3819 0.7675 0.8486 1\n F F23 1 0.6181 0.2675 0.6514 1\n F F24 1 0.0543 0.0786 0.1508 1\n F F25 1 0.9457 0.5786 0.3492 1\n F F26 1 0.9457 0.9214 0.8492 1\n F F27 1 0.0543 0.4214 0.6508 1\n F F28 1 0.9371 0.9467 0.3520 1\n F F29 1 0.0629 0.4467 0.1480 1\n F F30 1 0.0629 0.0533 0.6480 1\n F F31 1 0.9371 0.5533 0.8520 1\n F F32 1 0.6031 0.9381 0.1501 1\n F F33 1 0.3969 0.4381 0.3499 1\n F F34 1 0.3969 0.0619 0.8499 1\n F F35 1 0.6031 0.5619 0.6501 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3Li4Al4F24\n_chemical_formula_sum \"Sr3 Li4 Al4 F24\"\n_cell_length_a 5.0400\n_cell_length_b 8.6970\n_cell_length_c 10.2495\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1847\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7464 0.7394 0.0000 1.0000\n Sr Sr2 1.0000 0.2536 0.2394 0.5000 1.0000\n Sr Sr3 1.0000 0.7464 0.7606 0.5000 1.0000\n Li Li1 1.0000 0.7380 0.0839 0.7536 1.0000\n Li Li2 1.0000 0.2620 0.5839 0.7464 1.0000\n Li Li3 1.0000 0.2620 0.9161 0.2464 1.0000\n Li Li4 1.0000 0.7380 0.4161 0.2536 1.0000\n Al Al1 1.0000 0.7606 0.0827 0.2504 1.0000\n Al Al2 1.0000 0.2394 0.5827 0.2496 1.0000\n Al Al3 1.0000 0.2394 0.9173 0.7496 1.0000\n Al Al4 1.0000 0.7606 0.4173 0.7504 1.0000\n F F1 1.0000 0.8749 0.2389 0.3532 1.0000\n F F2 1.0000 0.1251 0.7389 0.1468 1.0000\n F F3 1.0000 0.1251 0.7611 0.6468 1.0000\n F F4 1.0000 0.8749 0.2611 0.8532 1.0000\n F F5 1.0000 0.4721 0.0612 0.3537 1.0000\n F F6 1.0000 0.5279 0.5612 0.1463 1.0000\n F F7 1.0000 0.5279 0.9388 0.6463 1.0000\n F F8 1.0000 0.4721 0.4388 0.8537 1.0000\n F F9 1.0000 0.6181 0.2325 0.1514 1.0000\n F F10 1.0000 0.3819 0.7325 0.3486 1.0000\n F F11 1.0000 0.3819 0.7675 0.8486 1.0000\n F F12 1.0000 0.6181 0.2675 0.6514 1.0000\n F F13 1.0000 0.0543 0.0786 0.1508 1.0000\n F F14 1.0000 0.9457 0.5786 0.3492 1.0000\n F F15 1.0000 0.9457 0.9214 0.8492 1.0000\n F F16 1.0000 0.0543 0.4214 0.6508 1.0000\n F F17 1.0000 0.9371 0.9467 0.3520 1.0000\n F F18 1.0000 0.0629 0.4467 0.1480 1.0000\n F F19 1.0000 0.0629 0.0533 0.6480 1.0000\n F F20 1.0000 0.9371 0.5533 0.8520 1.0000\n F F21 1.0000 0.6031 0.9381 0.1501 1.0000\n F F22 1.0000 0.3969 0.4381 0.3499 1.0000\n F F23 1.0000 0.3969 0.0619 0.8499 1.0000\n F F24 1.0000 0.6031 0.5619 0.6501 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_P3Pb5IO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3887\n_cell_length_b 10.3887\n_cell_length_c 7.4776\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3Pb5IO12\n_chemical_formula_sum 'P6 Pb10 I2 O24'\n_cell_volume 698.8990\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.9603 0.5856 0.7500 1\n P P1 1 0.6253 0.0397 0.7500 1\n P P2 1 0.4144 0.3747 0.7500 1\n P P3 1 0.0397 0.4144 0.2500 1\n P P4 1 0.3747 0.9603 0.2500 1\n P P5 1 0.5856 0.6253 0.2500 1\n Pb Pb6 1 0.3333 0.6667 0.9954 1\n Pb Pb7 1 0.6667 0.3333 0.4954 1\n Pb Pb8 1 0.6667 0.3333 0.0046 1\n Pb Pb9 1 0.3333 0.6667 0.5046 1\n Pb Pb10 1 0.7430 0.7251 0.7500 1\n Pb Pb11 1 0.9821 0.2570 0.7500 1\n Pb Pb12 1 0.2749 0.0179 0.7500 1\n Pb Pb13 1 0.2570 0.2749 0.2500 1\n Pb Pb14 1 0.0179 0.7430 0.2500 1\n Pb Pb15 1 0.7251 0.9821 0.2500 1\n I I16 1 0.0000 0.0000 0.0000 1\n I I17 1 0.0000 0.0000 0.5000 1\n O O18 1 0.1294 0.6427 0.7500 1\n O O19 1 0.5134 0.8706 0.7500 1\n O O20 1 0.3573 0.4866 0.7500 1\n O O21 1 0.8706 0.3573 0.2500 1\n O O22 1 0.4866 0.1294 0.2500 1\n O O23 1 0.6427 0.5134 0.2500 1\n O O24 1 0.8694 0.4083 0.7500 1\n O O25 1 0.5389 0.1306 0.7500 1\n O O26 1 0.5917 0.4611 0.7500 1\n O O27 1 0.1306 0.5917 0.2500 1\n O O28 1 0.4611 0.8694 0.2500 1\n O O29 1 0.4083 0.5389 0.2500 1\n O O30 1 0.9065 0.6339 0.9187 1\n O O31 1 0.7275 0.0935 0.9187 1\n O O32 1 0.3661 0.2725 0.9187 1\n O O33 1 0.0935 0.3661 0.4187 1\n O O34 1 0.2725 0.9065 0.4187 1\n O O35 1 0.6339 0.7275 0.4187 1\n O O36 1 0.0935 0.3661 0.0813 1\n O O37 1 0.2725 0.9065 0.0813 1\n O O38 1 0.6339 0.7275 0.0813 1\n O O39 1 0.9065 0.6339 0.5813 1\n O O40 1 0.7275 0.0935 0.5813 1\n O O41 1 0.3661 0.2725 0.5813 1\n", + "output": "data_image0\n_chemical_formula_structural P6Pb10I2O23\n_chemical_formula_sum \"P6 Pb10 I2 O23\"\n_cell_length_a 10.3887\n_cell_length_b 10.3887\n_cell_length_c 7.4776\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.9603 0.5856 0.7500 1.0000\n P P2 1.0000 0.6253 0.0397 0.7500 1.0000\n P P3 1.0000 0.4144 0.3747 0.7500 1.0000\n P P4 1.0000 0.0397 0.4144 0.2500 1.0000\n P P5 1.0000 0.3747 0.9603 0.2500 1.0000\n P P6 1.0000 0.5856 0.6253 0.2500 1.0000\n Pb Pb1 1.0000 0.3333 0.6667 0.9954 1.0000\n Pb Pb2 1.0000 0.6667 0.3333 0.4954 1.0000\n Pb Pb3 1.0000 0.6667 0.3333 0.0046 1.0000\n Pb Pb4 1.0000 0.3333 0.6667 0.5046 1.0000\n Pb Pb5 1.0000 0.7430 0.7251 0.7500 1.0000\n Pb Pb6 1.0000 0.9821 0.2570 0.7500 1.0000\n Pb Pb7 1.0000 0.2749 0.0179 0.7500 1.0000\n Pb Pb8 1.0000 0.2570 0.2749 0.2500 1.0000\n Pb Pb9 1.0000 0.0179 0.7430 0.2500 1.0000\n Pb Pb10 1.0000 0.7251 0.9821 0.2500 1.0000\n I I1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I2 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1294 0.6427 0.7500 1.0000\n O O2 1.0000 0.5134 0.8706 0.7500 1.0000\n O O3 1.0000 0.3573 0.4866 0.7500 1.0000\n O O4 1.0000 0.8706 0.3573 0.2500 1.0000\n O O5 1.0000 0.4866 0.1294 0.2500 1.0000\n O O6 1.0000 0.6427 0.5134 0.2500 1.0000\n O O7 1.0000 0.8694 0.4083 0.7500 1.0000\n O O8 1.0000 0.5389 0.1306 0.7500 1.0000\n O O9 1.0000 0.5917 0.4611 0.7500 1.0000\n O O10 1.0000 0.1306 0.5917 0.2500 1.0000\n O O11 1.0000 0.4611 0.8694 0.2500 1.0000\n O O12 1.0000 0.4083 0.5389 0.2500 1.0000\n O O13 1.0000 0.7275 0.0935 0.9187 1.0000\n O O14 1.0000 0.3661 0.2725 0.9187 1.0000\n O O15 1.0000 0.0935 0.3661 0.4187 1.0000\n O O16 1.0000 0.2725 0.9065 0.4187 1.0000\n O O17 1.0000 0.6339 0.7275 0.4187 1.0000\n O O18 1.0000 0.0935 0.3661 0.0813 1.0000\n O O19 1.0000 0.2725 0.9065 0.0813 1.0000\n O O20 1.0000 0.6339 0.7275 0.0813 1.0000\n O O21 1.0000 0.9065 0.6339 0.5813 1.0000\n O O22 1.0000 0.7275 0.0935 0.5813 1.0000\n O O23 1.0000 0.3661 0.2725 0.5813 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AuCl4O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.4663\n_cell_length_b 8.2170\n_cell_length_c 11.4364\n_cell_angle_alpha 55.4237\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuCl4O3\n_chemical_formula_sum 'Au4 Cl16 O12'\n_cell_volume 887.1992\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.5160 0.2556 0.9918 1\n Au Au1 1 0.0160 0.7444 0.5082 1\n Au Au2 1 0.4840 0.7444 0.0082 1\n Au Au3 1 0.9840 0.2556 0.4918 1\n Cl Cl4 1 0.6166 0.2306 0.1784 1\n Cl Cl5 1 0.1166 0.7694 0.3216 1\n Cl Cl6 1 0.3834 0.7694 0.8216 1\n Cl Cl7 1 0.8834 0.2306 0.6784 1\n Cl Cl8 1 0.3550 0.1260 0.1351 1\n Cl Cl9 1 0.8550 0.8740 0.3649 1\n Cl Cl10 1 0.6450 0.8740 0.8649 1\n Cl Cl11 1 0.1450 0.1260 0.6351 1\n Cl Cl12 1 0.6917 0.3751 0.8766 1\n Cl Cl13 1 0.1917 0.6249 0.6234 1\n Cl Cl14 1 0.3083 0.6249 0.1234 1\n Cl Cl15 1 0.8083 0.3751 0.3766 1\n Cl Cl16 1 0.4222 0.2858 0.8017 1\n Cl Cl17 1 0.9222 0.7142 0.6983 1\n Cl Cl18 1 0.5778 0.7142 0.1983 1\n Cl Cl19 1 0.0778 0.2858 0.3017 1\n O O20 1 0.3912 0.5185 0.3875 1\n O O21 1 0.8912 0.4815 0.1125 1\n O O22 1 0.6088 0.4815 0.6125 1\n O O23 1 0.1088 0.5185 0.8875 1\n O O24 1 0.0935 0.3278 0.9684 1\n O O25 1 0.5935 0.6722 0.5316 1\n O O26 1 0.9065 0.6722 0.0316 1\n O O27 1 0.4065 0.3278 0.4684 1\n O O28 1 0.4112 0.2314 0.4114 1\n O O29 1 0.9112 0.7686 0.0886 1\n O O30 1 0.5888 0.7686 0.5886 1\n O O31 1 0.0888 0.2314 0.9114 1\n", + "output": "data_image0\n_chemical_formula_structural Au4Cl16O11\n_chemical_formula_sum \"Au4 Cl16 O11\"\n_cell_length_a 11.4663\n_cell_length_b 8.2170\n_cell_length_c 11.4364\n_cell_angle_alpha 55.4237\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au1 1.0000 0.5160 0.2556 0.9918 1.0000\n Au Au2 1.0000 0.0160 0.7444 0.5082 1.0000\n Au Au3 1.0000 0.4840 0.7444 0.0082 1.0000\n Au Au4 1.0000 0.9840 0.2556 0.4918 1.0000\n Cl Cl1 1.0000 0.6166 0.2306 0.1784 1.0000\n Cl Cl2 1.0000 0.1166 0.7694 0.3216 1.0000\n Cl Cl3 1.0000 0.3834 0.7694 0.8216 1.0000\n Cl Cl4 1.0000 0.8834 0.2306 0.6784 1.0000\n Cl Cl5 1.0000 0.3550 0.1260 0.1351 1.0000\n Cl Cl6 1.0000 0.8550 0.8740 0.3649 1.0000\n Cl Cl7 1.0000 0.6450 0.8740 0.8649 1.0000\n Cl Cl8 1.0000 0.1450 0.1260 0.6351 1.0000\n Cl Cl9 1.0000 0.6917 0.3751 0.8766 1.0000\n Cl Cl10 1.0000 0.1917 0.6249 0.6234 1.0000\n Cl Cl11 1.0000 0.3083 0.6249 0.1234 1.0000\n Cl Cl12 1.0000 0.8083 0.3751 0.3766 1.0000\n Cl Cl13 1.0000 0.4222 0.2858 0.8017 1.0000\n Cl Cl14 1.0000 0.9222 0.7142 0.6983 1.0000\n Cl Cl15 1.0000 0.5778 0.7142 0.1983 1.0000\n Cl Cl16 1.0000 0.0778 0.2858 0.3017 1.0000\n O O1 1.0000 0.3912 0.5185 0.3875 1.0000\n O O2 1.0000 0.8912 0.4815 0.1125 1.0000\n O O3 1.0000 0.1088 0.5185 0.8875 1.0000\n O O4 1.0000 0.0935 0.3278 0.9684 1.0000\n O O5 1.0000 0.5935 0.6722 0.5316 1.0000\n O O6 1.0000 0.9065 0.6722 0.0316 1.0000\n O O7 1.0000 0.4065 0.3278 0.4684 1.0000\n O O8 1.0000 0.4112 0.2314 0.4114 1.0000\n O O9 1.0000 0.9112 0.7686 0.0886 1.0000\n O O10 1.0000 0.5888 0.7686 0.5886 1.0000\n O O11 1.0000 0.0888 0.2314 0.9114 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrUP2(HO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6976\n_cell_length_b 8.3737\n_cell_length_c 9.0457\n_cell_angle_alpha 102.2267\n_cell_angle_beta 108.4075\n_cell_angle_gamma 107.1549\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrUP2(HO5)2\n_chemical_formula_sum 'Sr2 U2 P4 H4 O20'\n_cell_volume 497.8205\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3130 0.2319 0.9042 1\n Sr Sr1 1 0.6870 0.7681 0.0958 1\n U U2 1 0.2294 0.8192 0.4719 1\n U U3 1 0.7706 0.1808 0.5281 1\n P P4 1 0.2393 0.0650 0.2448 1\n P P5 1 0.7607 0.9350 0.7552 1\n P P6 1 0.2956 0.4902 0.6604 1\n P P7 1 0.7044 0.5098 0.3396 1\n H H8 1 0.2133 0.2251 0.2943 1\n H H9 1 0.7867 0.7749 0.7057 1\n H H10 1 0.3819 0.4491 0.5488 1\n H H11 1 0.6181 0.5509 0.4512 1\n O O12 1 0.2683 0.0531 0.0854 1\n O O13 1 0.7317 0.9469 0.9146 1\n O O14 1 0.4190 0.0712 0.3919 1\n O O15 1 0.5810 0.9288 0.6081 1\n O O16 1 0.4394 0.5186 0.8342 1\n O O17 1 0.5606 0.4814 0.1658 1\n O O18 1 0.2548 0.6561 0.6416 1\n O O19 1 0.7452 0.3439 0.3584 1\n O O20 1 0.0632 0.9123 0.2404 1\n O O21 1 0.9368 0.0877 0.7596 1\n O O22 1 0.2384 0.9976 0.6357 1\n O O23 1 0.7616 0.0024 0.3643 1\n O O24 1 0.2360 0.6477 0.3150 1\n O O25 1 0.7640 0.3523 0.6850 1\n O O26 1 0.8968 0.6744 0.3924 1\n O O27 1 0.1032 0.3256 0.6076 1\n O O28 1 0.9452 0.5885 0.9775 1\n O O29 1 0.0548 0.4115 0.0225 1\n O O30 1 0.7012 0.2277 0.0109 1\n O O31 1 0.2988 0.7723 0.9891 1\n", + "output": "data_image0\n_chemical_formula_structural SrU2P4H4O20\n_chemical_formula_sum \"Sr1 U2 P4 H4 O20\"\n_cell_length_a 7.6976\n_cell_length_b 8.3737\n_cell_length_c 9.0457\n_cell_angle_alpha 102.2267\n_cell_angle_beta 108.4075\n_cell_angle_gamma 107.1549\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3130 0.2319 0.9042 1.0000\n U U1 1.0000 0.2294 0.8192 0.4719 1.0000\n U U2 1.0000 0.7706 0.1808 0.5281 1.0000\n P P1 1.0000 0.2393 0.0650 0.2448 1.0000\n P P2 1.0000 0.7607 0.9350 0.7552 1.0000\n P P3 1.0000 0.2956 0.4902 0.6604 1.0000\n P P4 1.0000 0.7044 0.5098 0.3396 1.0000\n H H1 1.0000 0.2133 0.2251 0.2943 1.0000\n H H2 1.0000 0.7867 0.7749 0.7057 1.0000\n H H3 1.0000 0.3819 0.4491 0.5488 1.0000\n H H4 1.0000 0.6181 0.5509 0.4512 1.0000\n O O1 1.0000 0.2683 0.0531 0.0854 1.0000\n O O2 1.0000 0.7317 0.9469 0.9146 1.0000\n O O3 1.0000 0.4190 0.0712 0.3919 1.0000\n O O4 1.0000 0.5810 0.9288 0.6081 1.0000\n O O5 1.0000 0.4394 0.5186 0.8342 1.0000\n O O6 1.0000 0.5606 0.4814 0.1658 1.0000\n O O7 1.0000 0.2548 0.6561 0.6416 1.0000\n O O8 1.0000 0.7452 0.3439 0.3584 1.0000\n O O9 1.0000 0.0632 0.9123 0.2404 1.0000\n O O10 1.0000 0.9368 0.0877 0.7596 1.0000\n O O11 1.0000 0.2384 0.9976 0.6357 1.0000\n O O12 1.0000 0.7616 0.0024 0.3643 1.0000\n O O13 1.0000 0.2360 0.6477 0.3150 1.0000\n O O14 1.0000 0.7640 0.3523 0.6850 1.0000\n O O15 1.0000 0.8968 0.6744 0.3924 1.0000\n O O16 1.0000 0.1032 0.3256 0.6076 1.0000\n O O17 1.0000 0.9452 0.5885 0.9775 1.0000\n O O18 1.0000 0.0548 0.4115 0.0225 1.0000\n O O19 1.0000 0.7012 0.2277 0.0109 1.0000\n O O20 1.0000 0.2988 0.7723 0.9891 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 57 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn7Zn4Si2(AsO12)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6574\n_cell_length_b 9.9988\n_cell_length_c 11.6746\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 115.6532\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn7Zn4Si2(AsO12)2\n_chemical_formula_sum 'Mn14 Zn8 Si4 As4 O48'\n_cell_volume 910.9822\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Mn Mn2 1 0.6669 0.3338 0.5000 1\n Mn Mn3 1 0.1669 0.3338 0.0000 1\n Mn Mn4 1 0.3331 0.6662 0.5000 1\n Mn Mn5 1 0.8331 0.6662 0.0000 1\n Mn Mn6 1 0.8467 0.1827 0.3681 1\n Mn Mn7 1 0.3360 0.1827 0.6319 1\n Mn Mn8 1 0.8360 0.1827 0.8681 1\n Mn Mn9 1 0.3467 0.1827 0.1319 1\n Mn Mn10 1 0.1533 0.8173 0.6319 1\n Mn Mn11 1 0.6640 0.8173 0.3681 1\n Mn Mn12 1 0.1640 0.8173 0.1319 1\n Mn Mn13 1 0.6533 0.8173 0.8681 1\n Zn Zn14 1 0.3161 0.3480 0.3838 1\n Zn Zn15 1 0.0319 0.3480 0.6162 1\n Zn Zn16 1 0.5319 0.3480 0.8838 1\n Zn Zn17 1 0.8161 0.3480 0.1162 1\n Zn Zn18 1 0.6839 0.6520 0.6162 1\n Zn Zn19 1 0.9681 0.6520 0.3838 1\n Zn Zn20 1 0.4681 0.6520 0.1162 1\n Zn Zn21 1 0.1839 0.6520 0.8838 1\n Si Si22 1 0.1375 0.5000 0.2500 1\n Si Si23 1 0.3625 0.5000 0.7500 1\n Si Si24 1 0.8625 0.5000 0.7500 1\n Si Si25 1 0.6375 0.5000 0.2500 1\n As As26 1 0.1211 0.0000 0.3643 1\n As As27 1 0.8789 0.0000 0.6357 1\n As As28 1 0.3789 0.0000 0.8643 1\n As As29 1 0.6211 0.0000 0.1357 1\n O O30 1 0.7659 0.0000 0.5144 1\n O O31 1 0.2341 0.0000 0.4856 1\n O O32 1 0.7341 0.0000 0.0144 1\n O O33 1 0.2659 0.0000 0.9856 1\n O O34 1 0.0888 0.1586 0.3658 1\n O O35 1 0.0699 0.1586 0.6342 1\n O O36 1 0.5699 0.1586 0.8658 1\n O O37 1 0.5888 0.1586 0.1342 1\n O O38 1 0.9112 0.8414 0.6342 1\n O O39 1 0.9301 0.8414 0.3658 1\n O O40 1 0.4301 0.8414 0.1342 1\n O O41 1 0.4112 0.8414 0.8658 1\n O O42 1 0.7386 0.4956 0.3694 1\n O O43 1 0.7570 0.4956 0.6306 1\n O O44 1 0.2570 0.4956 0.8694 1\n O O45 1 0.2386 0.4956 0.1306 1\n O O46 1 0.2614 0.5044 0.6306 1\n O O47 1 0.2430 0.5044 0.3694 1\n O O48 1 0.7430 0.5044 0.1306 1\n O O49 1 0.7614 0.5044 0.8694 1\n O O50 1 0.7447 0.0000 0.2562 1\n O O51 1 0.2553 0.0000 0.7438 1\n O O52 1 0.7553 0.0000 0.7562 1\n O O53 1 0.2447 0.0000 0.2438 1\n O O54 1 0.9568 0.3485 0.2476 1\n O O55 1 0.3916 0.3485 0.7524 1\n O O56 1 0.8916 0.3485 0.7476 1\n O O57 1 0.4568 0.3485 0.2524 1\n O O58 1 0.0432 0.6515 0.7524 1\n O O59 1 0.6084 0.6515 0.2476 1\n O O60 1 0.1084 0.6515 0.2524 1\n O O61 1 0.5432 0.6515 0.7476 1\n O O62 1 0.8879 0.3267 0.4856 1\n O O63 1 0.4388 0.3267 0.5144 1\n O O64 1 0.9388 0.3267 0.9856 1\n O O65 1 0.3879 0.3267 0.0144 1\n O O66 1 0.1121 0.6733 0.5144 1\n O O67 1 0.5612 0.6733 0.4856 1\n O O68 1 0.0612 0.6733 0.0144 1\n O O69 1 0.6121 0.6733 0.9856 1\n O O70 1 0.6146 0.1586 0.3919 1\n O O71 1 0.5440 0.1586 0.6081 1\n O O72 1 0.0440 0.1586 0.8919 1\n O O73 1 0.1146 0.1586 0.1081 1\n O O74 1 0.3854 0.8414 0.6081 1\n O O75 1 0.4560 0.8414 0.3919 1\n O O76 1 0.9560 0.8414 0.1081 1\n O O77 1 0.8854 0.8414 0.8919 1\n", + "output": "data_image0\n_chemical_formula_structural Mn14Zn8Si4As4O47\n_chemical_formula_sum \"Mn14 Zn8 Si4 As4 O47\"\n_cell_length_a 8.6574\n_cell_length_b 9.9988\n_cell_length_c 11.6746\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 115.6532\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.6669 0.3338 0.5000 1.0000\n Mn Mn4 1.0000 0.1669 0.3338 0.0000 1.0000\n Mn Mn5 1.0000 0.3331 0.6662 0.5000 1.0000\n Mn Mn6 1.0000 0.8331 0.6662 0.0000 1.0000\n Mn Mn7 1.0000 0.8467 0.1827 0.3681 1.0000\n Mn Mn8 1.0000 0.3360 0.1827 0.6319 1.0000\n Mn Mn9 1.0000 0.8360 0.1827 0.8681 1.0000\n Mn Mn10 1.0000 0.3467 0.1827 0.1319 1.0000\n Mn Mn11 1.0000 0.1533 0.8173 0.6319 1.0000\n Mn Mn12 1.0000 0.6640 0.8173 0.3681 1.0000\n Mn Mn13 1.0000 0.1640 0.8173 0.1319 1.0000\n Mn Mn14 1.0000 0.6533 0.8173 0.8681 1.0000\n Zn Zn1 1.0000 0.3161 0.3480 0.3838 1.0000\n Zn Zn2 1.0000 0.0319 0.3480 0.6162 1.0000\n Zn Zn3 1.0000 0.5319 0.3480 0.8838 1.0000\n Zn Zn4 1.0000 0.8161 0.3480 0.1162 1.0000\n Zn Zn5 1.0000 0.6839 0.6520 0.6162 1.0000\n Zn Zn6 1.0000 0.9681 0.6520 0.3838 1.0000\n Zn Zn7 1.0000 0.4681 0.6520 0.1162 1.0000\n Zn Zn8 1.0000 0.1839 0.6520 0.8838 1.0000\n Si Si1 1.0000 0.1375 0.5000 0.2500 1.0000\n Si Si2 1.0000 0.3625 0.5000 0.7500 1.0000\n Si Si3 1.0000 0.8625 0.5000 0.7500 1.0000\n Si Si4 1.0000 0.6375 0.5000 0.2500 1.0000\n As As1 1.0000 0.1211 0.0000 0.3643 1.0000\n As As2 1.0000 0.8789 0.0000 0.6357 1.0000\n As As3 1.0000 0.3789 0.0000 0.8643 1.0000\n As As4 1.0000 0.6211 0.0000 0.1357 1.0000\n O O1 1.0000 0.7659 0.0000 0.5144 1.0000\n O O2 1.0000 0.2341 0.0000 0.4856 1.0000\n O O3 1.0000 0.7341 0.0000 0.0144 1.0000\n O O4 1.0000 0.2659 0.0000 0.9856 1.0000\n O O5 1.0000 0.0888 0.1586 0.3658 1.0000\n O O6 1.0000 0.0699 0.1586 0.6342 1.0000\n O O7 1.0000 0.5699 0.1586 0.8658 1.0000\n O O8 1.0000 0.5888 0.1586 0.1342 1.0000\n O O9 1.0000 0.9112 0.8414 0.6342 1.0000\n O O10 1.0000 0.9301 0.8414 0.3658 1.0000\n O O11 1.0000 0.4301 0.8414 0.1342 1.0000\n O O12 1.0000 0.4112 0.8414 0.8658 1.0000\n O O13 1.0000 0.7386 0.4956 0.3694 1.0000\n O O14 1.0000 0.7569 0.4956 0.6306 1.0000\n O O15 1.0000 0.2570 0.4956 0.8694 1.0000\n O O16 1.0000 0.2386 0.4956 0.1306 1.0000\n O O17 1.0000 0.2614 0.5044 0.6306 1.0000\n O O18 1.0000 0.2430 0.5044 0.3694 1.0000\n O O19 1.0000 0.7430 0.5044 0.1306 1.0000\n O O20 1.0000 0.7614 0.5044 0.8694 1.0000\n O O21 1.0000 0.7447 0.0000 0.2562 1.0000\n O O22 1.0000 0.2553 0.0000 0.7438 1.0000\n O O23 1.0000 0.7553 0.0000 0.7562 1.0000\n O O24 1.0000 0.2447 0.0000 0.2438 1.0000\n O O25 1.0000 0.9568 0.3485 0.2476 1.0000\n O O26 1.0000 0.3916 0.3485 0.7524 1.0000\n O O27 1.0000 0.8916 0.3485 0.7476 1.0000\n O O28 1.0000 0.0432 0.6515 0.7524 1.0000\n O O29 1.0000 0.6084 0.6515 0.2476 1.0000\n O O30 1.0000 0.1084 0.6515 0.2524 1.0000\n O O31 1.0000 0.5432 0.6515 0.7476 1.0000\n O O32 1.0000 0.8879 0.3267 0.4856 1.0000\n O O33 1.0000 0.4388 0.3267 0.5144 1.0000\n O O34 1.0000 0.9388 0.3267 0.9856 1.0000\n O O35 1.0000 0.3879 0.3267 0.0144 1.0000\n O O36 1.0000 0.1121 0.6733 0.5144 1.0000\n O O37 1.0000 0.5612 0.6733 0.4856 1.0000\n O O38 1.0000 0.0612 0.6733 0.0144 1.0000\n O O39 1.0000 0.6121 0.6733 0.9856 1.0000\n O O40 1.0000 0.6146 0.1586 0.3919 1.0000\n O O41 1.0000 0.5440 0.1586 0.6081 1.0000\n O O42 1.0000 0.0440 0.1586 0.8919 1.0000\n O O43 1.0000 0.1146 0.1586 0.1081 1.0000\n O O44 1.0000 0.3854 0.8414 0.6081 1.0000\n O O45 1.0000 0.4560 0.8414 0.3919 1.0000\n O O46 1.0000 0.9560 0.8414 0.1081 1.0000\n O O47 1.0000 0.8854 0.8414 0.8919 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr2S3O20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3957\n_cell_length_b 7.3957\n_cell_length_c 18.2415\n_cell_angle_alpha 84.7391\n_cell_angle_beta 84.7391\n_cell_angle_gamma 54.5103\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2S3O20\n_chemical_formula_sum 'Pr4 S6 O40'\n_cell_volume 808.0446\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.8466 0.8063 0.3838 1\n Pr Pr1 1 0.1937 0.1534 0.1162 1\n Pr Pr2 1 0.1534 0.1937 0.6162 1\n Pr Pr3 1 0.8063 0.8466 0.8838 1\n S S4 1 0.2261 0.1673 0.4108 1\n S S5 1 0.8327 0.7739 0.0892 1\n S S6 1 0.7739 0.8327 0.5892 1\n S S7 1 0.1673 0.2261 0.9108 1\n S S8 1 0.3255 0.6745 0.2500 1\n S S9 1 0.6745 0.3255 0.7500 1\n O O10 1 0.2266 0.0870 0.4891 1\n O O11 1 0.9130 0.7734 0.0109 1\n O O12 1 0.7734 0.9130 0.5109 1\n O O13 1 0.0870 0.2266 0.9891 1\n O O14 1 0.0727 0.4141 0.4080 1\n O O15 1 0.5859 0.9273 0.0920 1\n O O16 1 0.9273 0.5859 0.5920 1\n O O17 1 0.4141 0.0727 0.9080 1\n O O18 1 0.1628 0.0667 0.3612 1\n O O19 1 0.9333 0.8372 0.1388 1\n O O20 1 0.8372 0.9333 0.6388 1\n O O21 1 0.0667 0.1628 0.8612 1\n O O22 1 0.4554 0.0981 0.3861 1\n O O23 1 0.9019 0.5446 0.1139 1\n O O24 1 0.5446 0.9019 0.6139 1\n O O25 1 0.0981 0.4554 0.8861 1\n O O26 1 0.4070 0.5001 0.1950 1\n O O27 1 0.4999 0.5930 0.3050 1\n O O28 1 0.5930 0.4999 0.8050 1\n O O29 1 0.5001 0.4070 0.6950 1\n O O30 1 0.1198 0.7219 0.2903 1\n O O31 1 0.2781 0.8802 0.2097 1\n O O32 1 0.8802 0.2781 0.7097 1\n O O33 1 0.7219 0.1198 0.7903 1\n O O34 1 0.8288 0.1556 0.3766 1\n O O35 1 0.8444 0.1712 0.1234 1\n O O36 1 0.1712 0.8444 0.6234 1\n O O37 1 0.1556 0.8288 0.8766 1\n O O38 1 0.6660 0.7522 0.2920 1\n O O39 1 0.2478 0.3340 0.2080 1\n O O40 1 0.3340 0.2478 0.7080 1\n O O41 1 0.7522 0.6660 0.7920 1\n O O42 1 0.2468 0.6397 0.4628 1\n O O43 1 0.3603 0.7532 0.0372 1\n O O44 1 0.7532 0.3603 0.5372 1\n O O45 1 0.6397 0.2468 0.9628 1\n O O46 1 0.6682 0.5265 0.4949 1\n O O47 1 0.4735 0.3318 0.0051 1\n O O48 1 0.3318 0.4735 0.5051 1\n O O49 1 0.5265 0.6682 0.9949 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4S6O39\n_chemical_formula_sum \"Pr4 S6 O39\"\n_cell_length_a 7.3957\n_cell_length_b 7.3957\n_cell_length_c 18.2415\n_cell_angle_alpha 84.7391\n_cell_angle_beta 84.7391\n_cell_angle_gamma 54.5103\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.8466 0.8063 0.3838 1.0000\n Pr Pr2 1.0000 0.1937 0.1534 0.1162 1.0000\n Pr Pr3 1.0000 0.1534 0.1937 0.6162 1.0000\n Pr Pr4 1.0000 0.8063 0.8466 0.8838 1.0000\n S S1 1.0000 0.2261 0.1673 0.4108 1.0000\n S S2 1.0000 0.8327 0.7739 0.0892 1.0000\n S S3 1.0000 0.7739 0.8327 0.5892 1.0000\n S S4 1.0000 0.1673 0.2261 0.9108 1.0000\n S S5 1.0000 0.3255 0.6745 0.2500 1.0000\n S S6 1.0000 0.6745 0.3255 0.7500 1.0000\n O O1 1.0000 0.2266 0.0870 0.4891 1.0000\n O O2 1.0000 0.9130 0.7734 0.0109 1.0000\n O O3 1.0000 0.7734 0.9130 0.5109 1.0000\n O O4 1.0000 0.0870 0.2266 0.9891 1.0000\n O O5 1.0000 0.0727 0.4141 0.4080 1.0000\n O O6 1.0000 0.5859 0.9273 0.0920 1.0000\n O O7 1.0000 0.9273 0.5859 0.5920 1.0000\n O O8 1.0000 0.4141 0.0727 0.9080 1.0000\n O O9 1.0000 0.1628 0.0667 0.3612 1.0000\n O O10 1.0000 0.9333 0.8372 0.1388 1.0000\n O O11 1.0000 0.8372 0.9333 0.6388 1.0000\n O O12 1.0000 0.0667 0.1628 0.8612 1.0000\n O O13 1.0000 0.4554 0.0981 0.3861 1.0000\n O O14 1.0000 0.9019 0.5446 0.1139 1.0000\n O O15 1.0000 0.5446 0.9019 0.6139 1.0000\n O O16 1.0000 0.4070 0.5001 0.1950 1.0000\n O O17 1.0000 0.4999 0.5930 0.3050 1.0000\n O O18 1.0000 0.5930 0.4999 0.8050 1.0000\n O O19 1.0000 0.5001 0.4070 0.6950 1.0000\n O O20 1.0000 0.1198 0.7219 0.2903 1.0000\n O O21 1.0000 0.2781 0.8802 0.2097 1.0000\n O O22 1.0000 0.8802 0.2781 0.7097 1.0000\n O O23 1.0000 0.7219 0.1198 0.7903 1.0000\n O O24 1.0000 0.8288 0.1556 0.3766 1.0000\n O O25 1.0000 0.8444 0.1712 0.1234 1.0000\n O O26 1.0000 0.1712 0.8444 0.6234 1.0000\n O O27 1.0000 0.1556 0.8288 0.8766 1.0000\n O O28 1.0000 0.6660 0.7522 0.2920 1.0000\n O O29 1.0000 0.2478 0.3340 0.2080 1.0000\n O O30 1.0000 0.3340 0.2478 0.7080 1.0000\n O O31 1.0000 0.7522 0.6660 0.7920 1.0000\n O O32 1.0000 0.2468 0.6397 0.4628 1.0000\n O O33 1.0000 0.3603 0.7532 0.0372 1.0000\n O O34 1.0000 0.7532 0.3603 0.5372 1.0000\n O O35 1.0000 0.6397 0.2468 0.9628 1.0000\n O O36 1.0000 0.6682 0.5265 0.4949 1.0000\n O O37 1.0000 0.4735 0.3318 0.0051 1.0000\n O O38 1.0000 0.3318 0.4735 0.5051 1.0000\n O O39 1.0000 0.5265 0.6682 0.9949 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ScGe2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1772\n_cell_length_b 9.3722\n_cell_length_c 10.4315\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGe2Ru\n_chemical_formula_sum 'Sc12 Ge24 Ru12'\n_cell_volume 799.4572\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.2409 0.8243 0.4501 1\n Sc Sc1 1 0.2409 0.1757 0.5499 1\n Sc Sc2 1 0.7591 0.3243 0.0499 1\n Sc Sc3 1 0.7591 0.6757 0.9501 1\n Sc Sc4 1 0.7591 0.1757 0.5499 1\n Sc Sc5 1 0.7591 0.8243 0.4501 1\n Sc Sc6 1 0.2409 0.6757 0.9501 1\n Sc Sc7 1 0.2409 0.3243 0.0499 1\n Sc Sc8 1 0.0000 0.8355 0.1784 1\n Sc Sc9 1 0.0000 0.1645 0.8216 1\n Sc Sc10 1 0.0000 0.3355 0.3216 1\n Sc Sc11 1 0.0000 0.6645 0.6784 1\n Ge Ge12 1 0.3449 0.8392 0.1802 1\n Ge Ge13 1 0.3449 0.1608 0.8198 1\n Ge Ge14 1 0.6551 0.3392 0.3198 1\n Ge Ge15 1 0.6551 0.6608 0.6802 1\n Ge Ge16 1 0.6551 0.1608 0.8198 1\n Ge Ge17 1 0.6551 0.8392 0.1802 1\n Ge Ge18 1 0.3449 0.6608 0.6802 1\n Ge Ge19 1 0.3449 0.3392 0.3198 1\n Ge Ge20 1 0.5000 0.5373 0.1171 1\n Ge Ge21 1 0.5000 0.4627 0.8829 1\n Ge Ge22 1 0.5000 0.0373 0.3829 1\n Ge Ge23 1 0.5000 0.9627 0.6171 1\n Ge Ge24 1 0.0000 0.5367 0.1175 1\n Ge Ge25 1 0.0000 0.4633 0.8825 1\n Ge Ge26 1 0.0000 0.0367 0.3825 1\n Ge Ge27 1 0.0000 0.9633 0.6175 1\n Ge Ge28 1 0.5000 0.6303 0.4045 1\n Ge Ge29 1 0.5000 0.3697 0.5955 1\n Ge Ge30 1 0.5000 0.1303 0.0955 1\n Ge Ge31 1 0.5000 0.8697 0.9045 1\n Ge Ge32 1 0.0000 0.6327 0.3983 1\n Ge Ge33 1 0.0000 0.3673 0.6017 1\n Ge Ge34 1 0.0000 0.1327 0.1017 1\n Ge Ge35 1 0.0000 0.8673 0.8983 1\n Ru Ru36 1 0.2492 0.5889 0.2382 1\n Ru Ru37 1 0.2492 0.4111 0.7618 1\n Ru Ru38 1 0.7508 0.0889 0.2618 1\n Ru Ru39 1 0.7508 0.9111 0.7382 1\n Ru Ru40 1 0.7508 0.4111 0.7618 1\n Ru Ru41 1 0.7508 0.5889 0.2382 1\n Ru Ru42 1 0.2492 0.9111 0.7382 1\n Ru Ru43 1 0.2492 0.0889 0.2618 1\n Ru Ru44 1 0.2463 0.5000 0.5000 1\n Ru Ru45 1 0.7537 0.0000 0.0000 1\n Ru Ru46 1 0.7537 0.5000 0.5000 1\n Ru Ru47 1 0.2463 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Sc11Ge24Ru12\n_chemical_formula_sum \"Sc11 Ge24 Ru12\"\n_cell_length_a 8.1772\n_cell_length_b 9.3722\n_cell_length_c 10.4315\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.2409 0.8243 0.4501 1.0000\n Sc Sc2 1.0000 0.2409 0.1757 0.5499 1.0000\n Sc Sc3 1.0000 0.7591 0.3243 0.0499 1.0000\n Sc Sc4 1.0000 0.7591 0.6757 0.9501 1.0000\n Sc Sc5 1.0000 0.7591 0.8243 0.4501 1.0000\n Sc Sc6 1.0000 0.2409 0.6757 0.9501 1.0000\n Sc Sc7 1.0000 0.2409 0.3243 0.0499 1.0000\n Sc Sc8 1.0000 0.0000 0.8355 0.1784 1.0000\n Sc Sc9 1.0000 0.0000 0.1645 0.8216 1.0000\n Sc Sc10 1.0000 0.0000 0.3355 0.3216 1.0000\n Sc Sc11 1.0000 0.0000 0.6645 0.6784 1.0000\n Ge Ge1 1.0000 0.3449 0.8392 0.1802 1.0000\n Ge Ge2 1.0000 0.3449 0.1608 0.8198 1.0000\n Ge Ge3 1.0000 0.6551 0.3392 0.3198 1.0000\n Ge Ge4 1.0000 0.6551 0.6608 0.6802 1.0000\n Ge Ge5 1.0000 0.6551 0.1608 0.8198 1.0000\n Ge Ge6 1.0000 0.6551 0.8392 0.1802 1.0000\n Ge Ge7 1.0000 0.3449 0.6608 0.6802 1.0000\n Ge Ge8 1.0000 0.3449 0.3392 0.3198 1.0000\n Ge Ge9 1.0000 0.5000 0.5373 0.1171 1.0000\n Ge Ge10 1.0000 0.5000 0.4627 0.8829 1.0000\n Ge Ge11 1.0000 0.5000 0.0373 0.3829 1.0000\n Ge Ge12 1.0000 0.5000 0.9627 0.6171 1.0000\n Ge Ge13 1.0000 0.0000 0.5367 0.1175 1.0000\n Ge Ge14 1.0000 0.0000 0.4633 0.8825 1.0000\n Ge Ge15 1.0000 0.0000 0.0367 0.3825 1.0000\n Ge Ge16 1.0000 0.0000 0.9633 0.6175 1.0000\n Ge Ge17 1.0000 0.5000 0.6303 0.4045 1.0000\n Ge Ge18 1.0000 0.5000 0.3697 0.5955 1.0000\n Ge Ge19 1.0000 0.5000 0.1303 0.0955 1.0000\n Ge Ge20 1.0000 0.5000 0.8697 0.9045 1.0000\n Ge Ge21 1.0000 0.0000 0.6327 0.3983 1.0000\n Ge Ge22 1.0000 0.0000 0.3673 0.6017 1.0000\n Ge Ge23 1.0000 0.0000 0.1327 0.1017 1.0000\n Ge Ge24 1.0000 0.0000 0.8673 0.8983 1.0000\n Ru Ru1 1.0000 0.2492 0.5889 0.2382 1.0000\n Ru Ru2 1.0000 0.2492 0.4111 0.7618 1.0000\n Ru Ru3 1.0000 0.7508 0.0889 0.2618 1.0000\n Ru Ru4 1.0000 0.7508 0.9111 0.7382 1.0000\n Ru Ru5 1.0000 0.7508 0.4111 0.7618 1.0000\n Ru Ru6 1.0000 0.7508 0.5889 0.2382 1.0000\n Ru Ru7 1.0000 0.2492 0.9111 0.7382 1.0000\n Ru Ru8 1.0000 0.2492 0.0889 0.2618 1.0000\n Ru Ru9 1.0000 0.2463 0.5000 0.5000 1.0000\n Ru Ru10 1.0000 0.7537 0.0000 0.0000 1.0000\n Ru Ru11 1.0000 0.7537 0.5000 0.5000 1.0000\n Ru Ru12 1.0000 0.2463 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4978\n_cell_length_b 11.9497\n_cell_length_c 12.0254\n_cell_angle_alpha 90.0000\n_cell_angle_beta 104.7247\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KS3\n_chemical_formula_sum 'K8 S24'\n_cell_volume 903.0721\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8020 0.6382 0.0195 1\n K K1 1 0.3020 0.8618 0.5195 1\n K K2 1 0.1980 0.3618 0.9805 1\n K K3 1 0.6980 0.1382 0.4805 1\n K K4 1 0.7146 0.6149 0.4172 1\n K K5 1 0.2146 0.8851 0.9172 1\n K K6 1 0.2854 0.3851 0.5828 1\n K K7 1 0.7854 0.1149 0.0828 1\n S S8 1 0.7037 0.3742 0.9947 1\n S S9 1 0.2037 0.1258 0.4947 1\n S S10 1 0.2963 0.6258 0.0053 1\n S S11 1 0.7963 0.8742 0.5053 1\n S S12 1 0.6898 0.4174 0.1572 1\n S S13 1 0.1898 0.0826 0.6572 1\n S S14 1 0.3102 0.5826 0.8428 1\n S S15 1 0.8102 0.9174 0.3428 1\n S S16 1 0.8976 0.3259 0.2770 1\n S S17 1 0.3976 0.1741 0.7770 1\n S S18 1 0.1024 0.6741 0.7230 1\n S S19 1 0.6024 0.8259 0.2230 1\n S S20 1 0.2129 0.3861 0.2731 1\n S S21 1 0.7129 0.1139 0.7731 1\n S S22 1 0.7871 0.6139 0.7269 1\n S S23 1 0.2871 0.8861 0.2269 1\n S S24 1 0.2023 0.5551 0.2764 1\n S S25 1 0.7023 0.9449 0.7764 1\n S S26 1 0.7977 0.4449 0.7236 1\n S S27 1 0.2977 0.0551 0.2236 1\n S S28 1 0.2194 0.6109 0.4388 1\n S S29 1 0.7194 0.8891 0.9388 1\n S S30 1 0.7806 0.3891 0.5612 1\n S S31 1 0.2806 0.1109 0.0612 1\n", + "output": "data_image0\n_chemical_formula_structural K8S23\n_chemical_formula_sum \"K8 S23\"\n_cell_length_a 6.4978\n_cell_length_b 11.9497\n_cell_length_c 12.0254\n_cell_angle_alpha 90.0000\n_cell_angle_beta 104.7247\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8020 0.6382 0.0195 1.0000\n K K2 1.0000 0.3020 0.8618 0.5195 1.0000\n K K3 1.0000 0.1980 0.3618 0.9805 1.0000\n K K4 1.0000 0.6980 0.1382 0.4805 1.0000\n K K5 1.0000 0.7146 0.6149 0.4172 1.0000\n K K6 1.0000 0.2146 0.8851 0.9172 1.0000\n K K7 1.0000 0.2854 0.3851 0.5828 1.0000\n K K8 1.0000 0.7854 0.1149 0.0828 1.0000\n S S1 1.0000 0.7037 0.3742 0.9947 1.0000\n S S2 1.0000 0.2037 0.1258 0.4947 1.0000\n S S3 1.0000 0.2963 0.6258 0.0053 1.0000\n S S4 1.0000 0.7963 0.8742 0.5053 1.0000\n S S5 1.0000 0.6898 0.4174 0.1572 1.0000\n S S6 1.0000 0.1898 0.0826 0.6572 1.0000\n S S7 1.0000 0.3102 0.5826 0.8428 1.0000\n S S8 1.0000 0.8102 0.9174 0.3428 1.0000\n S S9 1.0000 0.8976 0.3259 0.2770 1.0000\n S S10 1.0000 0.3976 0.1741 0.7770 1.0000\n S S11 1.0000 0.1024 0.6741 0.7230 1.0000\n S S12 1.0000 0.6024 0.8259 0.2230 1.0000\n S S13 1.0000 0.2129 0.3861 0.2731 1.0000\n S S14 1.0000 0.7129 0.1139 0.7731 1.0000\n S S15 1.0000 0.7871 0.6139 0.7269 1.0000\n S S16 1.0000 0.2871 0.8861 0.2269 1.0000\n S S17 1.0000 0.2023 0.5551 0.2764 1.0000\n S S18 1.0000 0.7023 0.9449 0.7764 1.0000\n S S19 1.0000 0.7977 0.4449 0.7236 1.0000\n S S20 1.0000 0.2194 0.6109 0.4388 1.0000\n S S21 1.0000 0.7194 0.8891 0.9388 1.0000\n S S22 1.0000 0.7806 0.3891 0.5612 1.0000\n S S23 1.0000 0.2806 0.1109 0.0612 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 59 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2Cd(BH4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8319\n_cell_length_b 10.4502\n_cell_length_c 13.7701\n_cell_angle_alpha 90.0000\n_cell_angle_beta 98.1459\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Cd(BH4)4\n_chemical_formula_sum 'K8 Cd4 B16 H64'\n_cell_volume 1115.6360\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7461 0.8872 0.9920 1\n K K1 1 0.2461 0.6128 0.4920 1\n K K2 1 0.2539 0.1128 0.0080 1\n K K3 1 0.7539 0.3872 0.5080 1\n K K4 1 0.2056 0.0770 0.3381 1\n K K5 1 0.7056 0.4230 0.8381 1\n K K6 1 0.7944 0.9230 0.6619 1\n K K7 1 0.2944 0.5770 0.1619 1\n Cd Cd8 1 0.7961 0.3415 0.1858 1\n Cd Cd9 1 0.2961 0.1585 0.6858 1\n Cd Cd10 1 0.2039 0.6585 0.8142 1\n Cd Cd11 1 0.7039 0.8415 0.3142 1\n B B12 1 0.4827 0.8962 0.1594 1\n B B13 1 0.9827 0.6038 0.6594 1\n B B14 1 0.5173 0.1038 0.8406 1\n B B15 1 0.0173 0.3962 0.3406 1\n B B16 1 0.2577 0.9692 0.5665 1\n B B17 1 0.7577 0.5308 0.0665 1\n B B18 1 0.7423 0.0308 0.4335 1\n B B19 1 0.2423 0.4692 0.9335 1\n B B20 1 0.9876 0.1968 0.7192 1\n B B21 1 0.4876 0.3032 0.2192 1\n B B22 1 0.0124 0.8032 0.2808 1\n B B23 1 0.5124 0.6968 0.7808 1\n B B24 1 0.0730 0.8413 0.9105 1\n B B25 1 0.5730 0.6587 0.4105 1\n B B26 1 0.9270 0.1587 0.0895 1\n B B27 1 0.4270 0.3413 0.5895 1\n H H28 1 0.3735 0.9756 0.1706 1\n H H29 1 0.8735 0.5244 0.6706 1\n H H30 1 0.6265 0.0244 0.8294 1\n H H31 1 0.1265 0.4756 0.3294 1\n H H32 1 0.4659 0.8107 0.2204 1\n H H33 1 0.9659 0.6893 0.7204 1\n H H34 1 0.5341 0.1893 0.7796 1\n H H35 1 0.0341 0.3107 0.2796 1\n H H36 1 0.4624 0.8450 0.0792 1\n H H37 1 0.9624 0.6550 0.5792 1\n H H38 1 0.5376 0.1550 0.9208 1\n H H39 1 0.0376 0.3450 0.4208 1\n H H40 1 0.6244 0.9510 0.1727 1\n H H41 1 0.1244 0.5490 0.6727 1\n H H42 1 0.3756 0.0490 0.8273 1\n H H43 1 0.8756 0.4510 0.3273 1\n H H44 1 0.3488 0.9041 0.5210 1\n H H45 1 0.8488 0.5959 0.0210 1\n H H46 1 0.6512 0.0959 0.4790 1\n H H47 1 0.1512 0.4041 0.9790 1\n H H48 1 0.3463 0.9760 0.6500 1\n H H49 1 0.8463 0.5240 0.1500 1\n H H50 1 0.6537 0.0240 0.3500 1\n H H51 1 0.1537 0.4760 0.8500 1\n H H52 1 0.2334 0.0743 0.5263 1\n H H53 1 0.7334 0.4257 0.0263 1\n H H54 1 0.7666 0.9257 0.4737 1\n H H55 1 0.2666 0.5743 0.9737 1\n H H56 1 0.1202 0.9202 0.5758 1\n H H57 1 0.6202 0.5798 0.0758 1\n H H58 1 0.8798 0.0798 0.4242 1\n H H59 1 0.3798 0.4202 0.9242 1\n H H60 1 0.1185 0.2370 0.7733 1\n H H61 1 0.6185 0.2630 0.2733 1\n H H62 1 0.8815 0.7630 0.2267 1\n H H63 1 0.3815 0.7370 0.7267 1\n H H64 1 0.0159 0.1515 0.6397 1\n H H65 1 0.5159 0.3485 0.1397 1\n H H66 1 0.9841 0.8485 0.3603 1\n H H67 1 0.4841 0.6515 0.8603 1\n H H68 1 0.9226 0.1169 0.7656 1\n H H69 1 0.4226 0.3831 0.2656 1\n H H70 1 0.0774 0.8831 0.2344 1\n H H71 1 0.5774 0.6169 0.7344 1\n H H72 1 0.8966 0.2909 0.6995 1\n H H73 1 0.3966 0.2091 0.1995 1\n H H74 1 0.1034 0.7091 0.3005 1\n H H75 1 0.6034 0.7909 0.8005 1\n H H76 1 0.9878 0.9311 0.8727 1\n H H77 1 0.4878 0.5689 0.3727 1\n H H78 1 0.0122 0.0689 0.1273 1\n H H79 1 0.5122 0.4311 0.6273 1\n H H80 1 0.1209 0.8570 0.9979 1\n H H81 1 0.6209 0.6430 0.4979 1\n H H82 1 0.8791 0.1430 0.0021 1\n H H83 1 0.3791 0.3570 0.5021 1\n H H84 1 0.9856 0.7431 0.9002 1\n H H85 1 0.4856 0.7569 0.4002 1\n H H86 1 0.0144 0.2569 0.0998 1\n H H87 1 0.5144 0.2431 0.5998 1\n H H88 1 0.2062 0.8400 0.8703 1\n H H89 1 0.7062 0.6600 0.3703 1\n H H90 1 0.7938 0.1600 0.1297 1\n H H91 1 0.2938 0.3400 0.6297 1\n", + "output": "data_image0\n_chemical_formula_structural K8Cd4B16H63\n_chemical_formula_sum \"K8 Cd4 B16 H63\"\n_cell_length_a 7.8319\n_cell_length_b 10.4502\n_cell_length_c 13.7701\n_cell_angle_alpha 90.0000\n_cell_angle_beta 98.1459\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7461 0.8872 0.9920 1.0000\n K K2 1.0000 0.2461 0.6128 0.4920 1.0000\n K K3 1.0000 0.2539 0.1128 0.0080 1.0000\n K K4 1.0000 0.7539 0.3872 0.5080 1.0000\n K K5 1.0000 0.2056 0.0770 0.3381 1.0000\n K K6 1.0000 0.7056 0.4230 0.8381 1.0000\n K K7 1.0000 0.7944 0.9230 0.6619 1.0000\n K K8 1.0000 0.2944 0.5770 0.1619 1.0000\n Cd Cd1 1.0000 0.7961 0.3415 0.1858 1.0000\n Cd Cd2 1.0000 0.2961 0.1585 0.6858 1.0000\n Cd Cd3 1.0000 0.2039 0.6585 0.8142 1.0000\n Cd Cd4 1.0000 0.7039 0.8415 0.3142 1.0000\n B B1 1.0000 0.4827 0.8962 0.1594 1.0000\n B B2 1.0000 0.9827 0.6038 0.6594 1.0000\n B B3 1.0000 0.5173 0.1038 0.8406 1.0000\n B B4 1.0000 0.0173 0.3962 0.3406 1.0000\n B B5 1.0000 0.2577 0.9692 0.5665 1.0000\n B B6 1.0000 0.7577 0.5308 0.0665 1.0000\n B B7 1.0000 0.7423 0.0308 0.4335 1.0000\n B B8 1.0000 0.2423 0.4692 0.9335 1.0000\n B B9 1.0000 0.9876 0.1968 0.7192 1.0000\n B B10 1.0000 0.4876 0.3032 0.2192 1.0000\n B B11 1.0000 0.0124 0.8032 0.2808 1.0000\n B B12 1.0000 0.5124 0.6968 0.7808 1.0000\n B B13 1.0000 0.0730 0.8413 0.9105 1.0000\n B B14 1.0000 0.5730 0.6587 0.4105 1.0000\n B B15 1.0000 0.9270 0.1587 0.0895 1.0000\n B B16 1.0000 0.4270 0.3413 0.5895 1.0000\n H H1 1.0000 0.3735 0.9756 0.1706 1.0000\n H H2 1.0000 0.8735 0.5244 0.6706 1.0000\n H H3 1.0000 0.6265 0.0244 0.8294 1.0000\n H H4 1.0000 0.1265 0.4756 0.3294 1.0000\n H H5 1.0000 0.4659 0.8107 0.2204 1.0000\n H H6 1.0000 0.9659 0.6893 0.7204 1.0000\n H H7 1.0000 0.5341 0.1893 0.7796 1.0000\n H H8 1.0000 0.0341 0.3107 0.2796 1.0000\n H H9 1.0000 0.4624 0.8450 0.0792 1.0000\n H H10 1.0000 0.9624 0.6550 0.5792 1.0000\n H H11 1.0000 0.5376 0.1550 0.9208 1.0000\n H H12 1.0000 0.0376 0.3450 0.4208 1.0000\n H H13 1.0000 0.6244 0.9510 0.1727 1.0000\n H H14 1.0000 0.1244 0.5490 0.6727 1.0000\n H H15 1.0000 0.3756 0.0490 0.8273 1.0000\n H H16 1.0000 0.8756 0.4510 0.3273 1.0000\n H H17 1.0000 0.3488 0.9041 0.5210 1.0000\n H H18 1.0000 0.8488 0.5959 0.0210 1.0000\n H H19 1.0000 0.6512 0.0959 0.4790 1.0000\n H H20 1.0000 0.1512 0.4041 0.9790 1.0000\n H H21 1.0000 0.3463 0.9760 0.6500 1.0000\n H H22 1.0000 0.8463 0.5240 0.1500 1.0000\n H H23 1.0000 0.6537 0.0240 0.3500 1.0000\n H H24 1.0000 0.1537 0.4760 0.8500 1.0000\n H H25 1.0000 0.2334 0.0743 0.5263 1.0000\n H H26 1.0000 0.7334 0.4257 0.0263 1.0000\n H H27 1.0000 0.7666 0.9257 0.4737 1.0000\n H H28 1.0000 0.2666 0.5743 0.9737 1.0000\n H H29 1.0000 0.1202 0.9202 0.5758 1.0000\n H H30 1.0000 0.6202 0.5798 0.0758 1.0000\n H H31 1.0000 0.8798 0.0798 0.4242 1.0000\n H H32 1.0000 0.1185 0.2370 0.7733 1.0000\n H H33 1.0000 0.6185 0.2630 0.2733 1.0000\n H H34 1.0000 0.8815 0.7630 0.2267 1.0000\n H H35 1.0000 0.3815 0.7370 0.7267 1.0000\n H H36 1.0000 0.0159 0.1515 0.6397 1.0000\n H H37 1.0000 0.5159 0.3485 0.1397 1.0000\n H H38 1.0000 0.9841 0.8485 0.3603 1.0000\n H H39 1.0000 0.4841 0.6515 0.8603 1.0000\n H H40 1.0000 0.9226 0.1169 0.7656 1.0000\n H H41 1.0000 0.4226 0.3831 0.2656 1.0000\n H H42 1.0000 0.0774 0.8831 0.2344 1.0000\n H H43 1.0000 0.5774 0.6169 0.7344 1.0000\n H H44 1.0000 0.8966 0.2909 0.6995 1.0000\n H H45 1.0000 0.3966 0.2091 0.1995 1.0000\n H H46 1.0000 0.1034 0.7091 0.3005 1.0000\n H H47 1.0000 0.6034 0.7909 0.8005 1.0000\n H H48 1.0000 0.9878 0.9311 0.8727 1.0000\n H H49 1.0000 0.4878 0.5689 0.3727 1.0000\n H H50 1.0000 0.0122 0.0689 0.1273 1.0000\n H H51 1.0000 0.5122 0.4311 0.6273 1.0000\n H H52 1.0000 0.1209 0.8570 0.9979 1.0000\n H H53 1.0000 0.6209 0.6430 0.4979 1.0000\n H H54 1.0000 0.8791 0.1430 0.0021 1.0000\n H H55 1.0000 0.3791 0.3570 0.5021 1.0000\n H H56 1.0000 0.9856 0.7431 0.9002 1.0000\n H H57 1.0000 0.4856 0.7569 0.4002 1.0000\n H H58 1.0000 0.0144 0.2569 0.0998 1.0000\n H H59 1.0000 0.5144 0.2431 0.5998 1.0000\n H H60 1.0000 0.2062 0.8400 0.8703 1.0000\n H H61 1.0000 0.7062 0.6600 0.3703 1.0000\n H H62 1.0000 0.7938 0.1600 0.1297 1.0000\n H H63 1.0000 0.2938 0.3400 0.6297 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Dy3Ni19B10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8640\n_cell_length_b 7.8640\n_cell_length_c 5.7557\n_cell_angle_alpha 88.9033\n_cell_angle_beta 88.9033\n_cell_angle_gamma 67.1412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ni19B10\n_chemical_formula_sum 'Dy3 Ni19 B10'\n_cell_volume 327.9035\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.0000 0.0000 1\n Dy Dy1 1 0.6254 0.6254 0.6144 1\n Dy Dy2 1 0.3746 0.3746 0.3856 1\n Ni Ni3 1 0.0000 0.0000 0.5000 1\n Ni Ni4 1 0.6221 0.6221 0.1270 1\n Ni Ni5 1 0.3779 0.3779 0.8730 1\n Ni Ni6 1 0.1629 0.1629 0.2968 1\n Ni Ni7 1 0.8371 0.8371 0.7032 1\n Ni Ni8 1 0.1821 0.1821 0.7288 1\n Ni Ni9 1 0.8179 0.8179 0.2712 1\n Ni Ni10 1 0.4826 0.9549 0.3021 1\n Ni Ni11 1 0.9549 0.4826 0.3021 1\n Ni Ni12 1 0.5174 0.0451 0.6979 1\n Ni Ni13 1 0.0451 0.5174 0.6979 1\n Ni Ni14 1 0.1221 0.6228 0.0738 1\n Ni Ni15 1 0.6228 0.1221 0.0738 1\n Ni Ni16 1 0.8779 0.3772 0.9262 1\n Ni Ni17 1 0.3772 0.8779 0.9262 1\n Ni Ni18 1 0.7707 0.2889 0.3012 1\n Ni Ni19 1 0.2889 0.7707 0.3012 1\n Ni Ni20 1 0.2293 0.7111 0.6988 1\n Ni Ni21 1 0.7111 0.2293 0.6988 1\n B B22 1 0.3836 0.6164 0.0000 1\n B B23 1 0.6164 0.3836 0.0000 1\n B B24 1 0.6509 0.8572 0.9744 1\n B B25 1 0.8572 0.6509 0.9744 1\n B B26 1 0.3491 0.1428 0.0256 1\n B B27 1 0.1428 0.3491 0.0256 1\n B B28 1 0.9352 0.3006 0.5692 1\n B B29 1 0.3006 0.9352 0.5692 1\n B B30 1 0.0648 0.6994 0.4308 1\n B B31 1 0.6994 0.0648 0.4308 1\n", + "output": "data_image0\n_chemical_formula_structural Dy3Ni18B10\n_chemical_formula_sum \"Dy3 Ni18 B10\"\n_cell_length_a 7.8640\n_cell_length_b 7.8640\n_cell_length_c 5.7557\n_cell_angle_alpha 88.9033\n_cell_angle_beta 88.9033\n_cell_angle_gamma 67.1412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Dy Dy2 1.0000 0.6254 0.6254 0.6144 1.0000\n Dy Dy3 1.0000 0.3746 0.3746 0.3856 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.6221 0.6221 0.1270 1.0000\n Ni Ni3 1.0000 0.3779 0.3779 0.8730 1.0000\n Ni Ni4 1.0000 0.1629 0.1629 0.2968 1.0000\n Ni Ni5 1.0000 0.8371 0.8371 0.7032 1.0000\n Ni Ni6 1.0000 0.1821 0.1821 0.7288 1.0000\n Ni Ni7 1.0000 0.8179 0.8179 0.2712 1.0000\n Ni Ni8 1.0000 0.4826 0.9549 0.3021 1.0000\n Ni Ni9 1.0000 0.9549 0.4826 0.3021 1.0000\n Ni Ni10 1.0000 0.5174 0.0451 0.6979 1.0000\n Ni Ni11 1.0000 0.0451 0.5174 0.6979 1.0000\n Ni Ni12 1.0000 0.1221 0.6228 0.0738 1.0000\n Ni Ni13 1.0000 0.8779 0.3772 0.9262 1.0000\n Ni Ni14 1.0000 0.3772 0.8779 0.9262 1.0000\n Ni Ni15 1.0000 0.7707 0.2889 0.3012 1.0000\n Ni Ni16 1.0000 0.2889 0.7707 0.3012 1.0000\n Ni Ni17 1.0000 0.2293 0.7111 0.6988 1.0000\n Ni Ni18 1.0000 0.7111 0.2293 0.6988 1.0000\n B B1 1.0000 0.3836 0.6164 0.0000 1.0000\n B B2 1.0000 0.6164 0.3836 0.0000 1.0000\n B B3 1.0000 0.6509 0.8572 0.9744 1.0000\n B B4 1.0000 0.8572 0.6509 0.9744 1.0000\n B B5 1.0000 0.3491 0.1428 0.0256 1.0000\n B B6 1.0000 0.1428 0.3491 0.0256 1.0000\n B B7 1.0000 0.9352 0.3006 0.5692 1.0000\n B B8 1.0000 0.3006 0.9352 0.5692 1.0000\n B B9 1.0000 0.0648 0.6994 0.4308 1.0000\n B B10 1.0000 0.6994 0.0648 0.4308 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_PrC2ClO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.1117\n_cell_length_b 6.0756\n_cell_length_c 9.5841\n_cell_angle_alpha 69.1590\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrC2ClO7\n_chemical_formula_sum 'Pr4 C8 Cl4 O28'\n_cell_volume 767.9489\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.6135 0.3273 0.1561 1\n Pr Pr1 1 0.8865 0.3273 0.6561 1\n Pr Pr2 1 0.3865 0.6727 0.8439 1\n Pr Pr3 1 0.1135 0.6727 0.3439 1\n C C4 1 0.5324 0.8965 0.0464 1\n C C5 1 0.9676 0.8965 0.5464 1\n C C6 1 0.4676 0.1035 0.9536 1\n C C7 1 0.0324 0.1035 0.4536 1\n C C8 1 0.5842 0.7946 0.5567 1\n C C9 1 0.9158 0.7946 0.0567 1\n C C10 1 0.4158 0.2054 0.4433 1\n C C11 1 0.0842 0.2054 0.9433 1\n Cl Cl12 1 0.8019 0.1784 0.1569 1\n Cl Cl13 1 0.6981 0.1784 0.6569 1\n Cl Cl14 1 0.1981 0.8216 0.8431 1\n Cl Cl15 1 0.3019 0.8216 0.3431 1\n O O16 1 0.5227 0.7039 0.0208 1\n O O17 1 0.9773 0.7039 0.5208 1\n O O18 1 0.4773 0.2961 0.9792 1\n O O19 1 0.0227 0.2961 0.4792 1\n O O20 1 0.6049 0.9243 0.4373 1\n O O21 1 0.8951 0.9243 0.9373 1\n O O22 1 0.3951 0.0757 0.5627 1\n O O23 1 0.1049 0.0757 0.0627 1\n O O24 1 0.5882 0.9295 0.1382 1\n O O25 1 0.9118 0.9295 0.6382 1\n O O26 1 0.4118 0.0705 0.8618 1\n O O27 1 0.0882 0.0705 0.3618 1\n O O28 1 0.4441 0.3266 0.3253 1\n O O29 1 0.0559 0.3266 0.8253 1\n O O30 1 0.5559 0.6734 0.6747 1\n O O31 1 0.9441 0.6734 0.1747 1\n O O32 1 0.7111 0.3922 0.9341 1\n O O33 1 0.7889 0.3922 0.4341 1\n O O34 1 0.2889 0.6078 0.0659 1\n O O35 1 0.2111 0.6078 0.5659 1\n O O36 1 0.7415 0.5922 0.0891 1\n O O37 1 0.7585 0.5922 0.5891 1\n O O38 1 0.2585 0.4078 0.9109 1\n O O39 1 0.2415 0.4078 0.4109 1\n O O40 1 0.6551 0.4633 0.3520 1\n O O41 1 0.8449 0.4633 0.8520 1\n O O42 1 0.3449 0.5367 0.6480 1\n O O43 1 0.1551 0.5367 0.1480 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4C8Cl4O27\n_chemical_formula_sum \"Pr4 C8 Cl4 O27\"\n_cell_length_a 14.1117\n_cell_length_b 6.0756\n_cell_length_c 9.5841\n_cell_angle_alpha 69.1590\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.6135 0.3273 0.1561 1.0000\n Pr Pr2 1.0000 0.8865 0.3273 0.6561 1.0000\n Pr Pr3 1.0000 0.3865 0.6727 0.8439 1.0000\n Pr Pr4 1.0000 0.1135 0.6727 0.3439 1.0000\n C C1 1.0000 0.5324 0.8965 0.0464 1.0000\n C C2 1.0000 0.9676 0.8965 0.5464 1.0000\n C C3 1.0000 0.4676 0.1035 0.9536 1.0000\n C C4 1.0000 0.0324 0.1035 0.4536 1.0000\n C C5 1.0000 0.5842 0.7946 0.5567 1.0000\n C C6 1.0000 0.9158 0.7946 0.0567 1.0000\n C C7 1.0000 0.4158 0.2054 0.4433 1.0000\n C C8 1.0000 0.0842 0.2054 0.9433 1.0000\n Cl Cl1 1.0000 0.8019 0.1784 0.1569 1.0000\n Cl Cl2 1.0000 0.6981 0.1784 0.6569 1.0000\n Cl Cl3 1.0000 0.1981 0.8216 0.8431 1.0000\n Cl Cl4 1.0000 0.3019 0.8216 0.3431 1.0000\n O O1 1.0000 0.5227 0.7039 0.0208 1.0000\n O O2 1.0000 0.9773 0.7039 0.5208 1.0000\n O O3 1.0000 0.4773 0.2961 0.9792 1.0000\n O O4 1.0000 0.0227 0.2961 0.4792 1.0000\n O O5 1.0000 0.8951 0.9243 0.9373 1.0000\n O O6 1.0000 0.3951 0.0757 0.5627 1.0000\n O O7 1.0000 0.1049 0.0757 0.0627 1.0000\n O O8 1.0000 0.5882 0.9295 0.1382 1.0000\n O O9 1.0000 0.9118 0.9295 0.6382 1.0000\n O O10 1.0000 0.4118 0.0705 0.8618 1.0000\n O O11 1.0000 0.0882 0.0705 0.3618 1.0000\n O O12 1.0000 0.4441 0.3266 0.3253 1.0000\n O O13 1.0000 0.0559 0.3266 0.8253 1.0000\n O O14 1.0000 0.5559 0.6734 0.6747 1.0000\n O O15 1.0000 0.9441 0.6734 0.1747 1.0000\n O O16 1.0000 0.7111 0.3922 0.9341 1.0000\n O O17 1.0000 0.7889 0.3922 0.4341 1.0000\n O O18 1.0000 0.2889 0.6078 0.0659 1.0000\n O O19 1.0000 0.2111 0.6078 0.5659 1.0000\n O O20 1.0000 0.7415 0.5922 0.0891 1.0000\n O O21 1.0000 0.7585 0.5922 0.5891 1.0000\n O O22 1.0000 0.2585 0.4078 0.9109 1.0000\n O O23 1.0000 0.2415 0.4078 0.4109 1.0000\n O O24 1.0000 0.6551 0.4633 0.3520 1.0000\n O O25 1.0000 0.8449 0.4633 0.8520 1.0000\n O O26 1.0000 0.3449 0.5367 0.6480 1.0000\n O O27 1.0000 0.1551 0.5367 0.1480 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_B6P2H14N2O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5508\n_cell_length_b 9.5441\n_cell_length_c 11.0500\n_cell_angle_alpha 81.8567\n_cell_angle_beta 81.9717\n_cell_angle_gamma 82.2365\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6P2H14N2O19\n_chemical_formula_sum 'B6 P2 H14 N2 O19'\n_cell_volume 467.1754\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0855 0.7321 0.2632 1\n B B1 1 0.9145 0.2679 0.7368 1\n B B2 1 0.8077 0.7011 0.4755 1\n B B3 1 0.1923 0.2989 0.5245 1\n B B4 1 0.7932 0.9352 0.3556 1\n B B5 1 0.2068 0.0648 0.6444 1\n P P6 1 0.6462 0.6819 0.1250 1\n P P7 1 0.3538 0.3181 0.8750 1\n H H8 1 0.2025 0.2513 0.1255 1\n H H9 1 0.7975 0.7487 0.8745 1\n H H10 1 0.1912 0.4787 0.4062 1\n H H11 1 0.8088 0.5213 0.5938 1\n H H12 1 0.9127 0.3674 0.1820 1\n H H13 1 0.0873 0.6326 0.8180 1\n H H14 1 0.4341 0.8914 0.5792 1\n H H15 1 0.5659 0.1086 0.4208 1\n H H16 1 0.9474 0.1985 0.2502 1\n H H17 1 0.0526 0.8015 0.7498 1\n H H18 1 0.1914 0.3106 0.2680 1\n H H19 1 0.8086 0.6894 0.7320 1\n H H20 1 0.6893 0.4984 0.0224 1\n H H21 1 0.3107 0.5016 0.9776 1\n N N22 1 0.0662 0.2813 0.2063 1\n N N23 1 0.9338 0.7187 0.7937 1\n O O24 1 0.4185 0.7081 0.2393 1\n O O25 1 0.5815 0.2919 0.7607 1\n O O26 1 0.6307 0.5136 0.1086 1\n O O27 1 0.3693 0.4864 0.8914 1\n O O28 1 0.9638 0.6733 0.1648 1\n O O29 1 0.0362 0.3267 0.8352 1\n O O30 1 0.5982 0.7714 0.0058 1\n O O31 1 0.4018 0.2286 0.9942 1\n O O32 1 0.9857 0.8819 0.2645 1\n O O33 1 0.0143 0.1181 0.7355 1\n O O34 1 0.0054 0.6464 0.3844 1\n O O35 1 0.9946 0.3536 0.6156 1\n O O36 1 0.2802 0.3765 0.4142 1\n O O37 1 0.7198 0.6235 0.5858 1\n O O38 1 0.2956 0.9210 0.6516 1\n O O39 1 0.7044 0.0790 0.3484 1\n O O40 1 0.6900 0.8452 0.4616 1\n O O41 1 0.3100 0.1548 0.5384 1\n O O42 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural B6P2H13N2O19\n_chemical_formula_sum \"B6 P2 H13 N2 O19\"\n_cell_length_a 4.5508\n_cell_length_b 9.5441\n_cell_length_c 11.0500\n_cell_angle_alpha 81.8567\n_cell_angle_beta 81.9717\n_cell_angle_gamma 82.2365\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.0855 0.7321 0.2632 1.0000\n B B2 1.0000 0.9145 0.2679 0.7368 1.0000\n B B3 1.0000 0.8077 0.7011 0.4755 1.0000\n B B4 1.0000 0.1923 0.2989 0.5245 1.0000\n B B5 1.0000 0.7932 0.9352 0.3556 1.0000\n B B6 1.0000 0.2068 0.0648 0.6444 1.0000\n P P1 1.0000 0.6462 0.6819 0.1250 1.0000\n P P2 1.0000 0.3538 0.3181 0.8750 1.0000\n H H1 1.0000 0.2025 0.2513 0.1255 1.0000\n H H2 1.0000 0.7975 0.7487 0.8745 1.0000\n H H3 1.0000 0.1912 0.4787 0.4062 1.0000\n H H4 1.0000 0.8088 0.5213 0.5938 1.0000\n H H5 1.0000 0.9127 0.3674 0.1820 1.0000\n H H6 1.0000 0.0873 0.6326 0.8180 1.0000\n H H7 1.0000 0.4341 0.8914 0.5792 1.0000\n H H8 1.0000 0.9474 0.1985 0.2502 1.0000\n H H9 1.0000 0.0526 0.8015 0.7498 1.0000\n H H10 1.0000 0.1914 0.3106 0.2680 1.0000\n H H11 1.0000 0.8086 0.6894 0.7320 1.0000\n H H12 1.0000 0.6893 0.4984 0.0224 1.0000\n H H13 1.0000 0.3107 0.5016 0.9776 1.0000\n N N1 1.0000 0.0662 0.2813 0.2063 1.0000\n N N2 1.0000 0.9338 0.7187 0.7937 1.0000\n O O1 1.0000 0.4185 0.7081 0.2393 1.0000\n O O2 1.0000 0.5815 0.2919 0.7607 1.0000\n O O3 1.0000 0.6307 0.5136 0.1086 1.0000\n O O4 1.0000 0.3693 0.4864 0.8914 1.0000\n O O5 1.0000 0.9638 0.6733 0.1648 1.0000\n O O6 1.0000 0.0362 0.3267 0.8352 1.0000\n O O7 1.0000 0.5982 0.7714 0.0058 1.0000\n O O8 1.0000 0.4018 0.2286 0.9942 1.0000\n O O9 1.0000 0.9857 0.8819 0.2645 1.0000\n O O10 1.0000 0.0143 0.1181 0.7355 1.0000\n O O11 1.0000 0.0054 0.6464 0.3844 1.0000\n O O12 1.0000 0.9946 0.3536 0.6156 1.0000\n O O13 1.0000 0.2802 0.3765 0.4142 1.0000\n O O14 1.0000 0.7198 0.6235 0.5858 1.0000\n O O15 1.0000 0.2956 0.9210 0.6516 1.0000\n O O16 1.0000 0.7044 0.0790 0.3484 1.0000\n O O17 1.0000 0.6900 0.8452 0.4616 1.0000\n O O18 1.0000 0.3100 0.1548 0.5384 1.0000\n O O19 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La5Rh4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6464\n_cell_length_b 7.7243\n_cell_length_c 15.4270\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La5Rh4\n_chemical_formula_sum 'La20 Rh16'\n_cell_volume 911.1585\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3394 0.8354 0.8780 1\n La La1 1 0.8394 0.6646 0.6220 1\n La La2 1 0.6606 0.1646 0.3780 1\n La La3 1 0.1606 0.3354 0.1220 1\n La La4 1 0.6606 0.1646 0.1220 1\n La La5 1 0.1606 0.3354 0.3780 1\n La La6 1 0.3394 0.8354 0.6220 1\n La La7 1 0.8394 0.6646 0.8780 1\n La La8 1 0.4961 0.3180 0.9095 1\n La La9 1 0.9961 0.1820 0.5905 1\n La La10 1 0.5039 0.6820 0.4095 1\n La La11 1 0.0039 0.8180 0.0905 1\n La La12 1 0.5039 0.6820 0.0905 1\n La La13 1 0.0039 0.8180 0.4095 1\n La La14 1 0.4961 0.3180 0.5905 1\n La La15 1 0.9961 0.1820 0.9095 1\n La La16 1 0.1856 0.4756 0.7500 1\n La La17 1 0.6856 0.0244 0.7500 1\n La La18 1 0.8144 0.5244 0.2500 1\n La La19 1 0.3144 0.9756 0.2500 1\n Rh Rh20 1 0.3125 0.0292 0.0412 1\n Rh Rh21 1 0.8125 0.4708 0.4588 1\n Rh Rh22 1 0.6875 0.9708 0.5412 1\n Rh Rh23 1 0.1875 0.5292 0.9588 1\n Rh Rh24 1 0.6875 0.9708 0.9588 1\n Rh Rh25 1 0.1875 0.5292 0.5412 1\n Rh Rh26 1 0.3125 0.0292 0.4588 1\n Rh Rh27 1 0.8125 0.4708 0.0412 1\n Rh Rh28 1 0.5302 0.6103 0.7500 1\n Rh Rh29 1 0.0302 0.8897 0.7500 1\n Rh Rh30 1 0.4698 0.3897 0.2500 1\n Rh Rh31 1 0.9698 0.1103 0.2500 1\n Rh Rh32 1 0.3011 0.1386 0.7500 1\n Rh Rh33 1 0.8011 0.3614 0.7500 1\n Rh Rh34 1 0.6989 0.8614 0.2500 1\n Rh Rh35 1 0.1989 0.6386 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural La20Rh15\n_chemical_formula_sum \"La20 Rh15\"\n_cell_length_a 7.6464\n_cell_length_b 7.7243\n_cell_length_c 15.4270\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3394 0.8354 0.8780 1.0000\n La La2 1.0000 0.8394 0.6646 0.6220 1.0000\n La La3 1.0000 0.6606 0.1646 0.3780 1.0000\n La La4 1.0000 0.1606 0.3354 0.1220 1.0000\n La La5 1.0000 0.6606 0.1646 0.1220 1.0000\n La La6 1.0000 0.1606 0.3354 0.3780 1.0000\n La La7 1.0000 0.3394 0.8354 0.6220 1.0000\n La La8 1.0000 0.8394 0.6646 0.8780 1.0000\n La La9 1.0000 0.4961 0.3180 0.9095 1.0000\n La La10 1.0000 0.9961 0.1820 0.5905 1.0000\n La La11 1.0000 0.5039 0.6820 0.4095 1.0000\n La La12 1.0000 0.0039 0.8180 0.0905 1.0000\n La La13 1.0000 0.5039 0.6820 0.0905 1.0000\n La La14 1.0000 0.0039 0.8180 0.4095 1.0000\n La La15 1.0000 0.4961 0.3180 0.5905 1.0000\n La La16 1.0000 0.9961 0.1820 0.9095 1.0000\n La La17 1.0000 0.1856 0.4756 0.7500 1.0000\n La La18 1.0000 0.6856 0.0244 0.7500 1.0000\n La La19 1.0000 0.8144 0.5244 0.2500 1.0000\n La La20 1.0000 0.3144 0.9756 0.2500 1.0000\n Rh Rh1 1.0000 0.3125 0.0292 0.0412 1.0000\n Rh Rh2 1.0000 0.8125 0.4708 0.4588 1.0000\n Rh Rh3 1.0000 0.6875 0.9708 0.5412 1.0000\n Rh Rh4 1.0000 0.1875 0.5292 0.9588 1.0000\n Rh Rh5 1.0000 0.6875 0.9708 0.9588 1.0000\n Rh Rh6 1.0000 0.1875 0.5292 0.5412 1.0000\n Rh Rh7 1.0000 0.3125 0.0292 0.4588 1.0000\n Rh Rh8 1.0000 0.8125 0.4708 0.0412 1.0000\n Rh Rh9 1.0000 0.5302 0.6103 0.7500 1.0000\n Rh Rh10 1.0000 0.0302 0.8897 0.7500 1.0000\n Rh Rh11 1.0000 0.4698 0.3897 0.2500 1.0000\n Rh Rh12 1.0000 0.3011 0.1386 0.7500 1.0000\n Rh Rh13 1.0000 0.8011 0.3614 0.7500 1.0000\n Rh Rh14 1.0000 0.6989 0.8614 0.2500 1.0000\n Rh Rh15 1.0000 0.1989 0.6386 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NbBi2O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4671\n_cell_length_b 5.4748\n_cell_length_c 16.9814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBi2O5F\n_chemical_formula_sum 'Nb4 Bi8 O20 F4'\n_cell_volume 508.2756\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0110 0.5115 0.7532 1\n Nb Nb1 1 0.5110 0.4885 0.2468 1\n Nb Nb2 1 0.5110 0.9885 0.7532 1\n Nb Nb3 1 0.0110 0.0115 0.2468 1\n Bi Bi4 1 0.9916 0.0057 0.5755 1\n Bi Bi5 1 0.4916 0.9943 0.4245 1\n Bi Bi6 1 0.4916 0.4943 0.5755 1\n Bi Bi7 1 0.9916 0.5057 0.4245 1\n Bi Bi8 1 0.9907 0.9750 0.9243 1\n Bi Bi9 1 0.4907 0.0250 0.0757 1\n Bi Bi10 1 0.4907 0.5250 0.9243 1\n Bi Bi11 1 0.9907 0.4750 0.0757 1\n O O12 1 0.0393 0.5718 0.8627 1\n O O13 1 0.5393 0.4282 0.1373 1\n O O14 1 0.5393 0.9282 0.8627 1\n O O15 1 0.0393 0.0718 0.1373 1\n O O16 1 0.2529 0.7532 0.0022 1\n O O17 1 0.7529 0.2468 0.9978 1\n O O18 1 0.7529 0.7468 0.0022 1\n O O19 1 0.2529 0.2532 0.9978 1\n O O20 1 0.2525 0.7516 0.5032 1\n O O21 1 0.7525 0.2484 0.4968 1\n O O22 1 0.7525 0.7484 0.5032 1\n O O23 1 0.2525 0.2516 0.4968 1\n O O24 1 0.2373 0.2086 0.7529 1\n O O25 1 0.7373 0.7914 0.2471 1\n O O26 1 0.7373 0.2914 0.7529 1\n O O27 1 0.2373 0.7086 0.2471 1\n O O28 1 0.3267 0.7009 0.7210 1\n O O29 1 0.8267 0.2991 0.2790 1\n O O30 1 0.8267 0.7991 0.7210 1\n O O31 1 0.3267 0.2009 0.2790 1\n F F32 1 0.5221 0.0512 0.6227 1\n F F33 1 0.0221 0.9488 0.3773 1\n F F34 1 0.0221 0.4488 0.6227 1\n F F35 1 0.5221 0.5512 0.3773 1\n", + "output": "data_image0\n_chemical_formula_structural Nb3Bi8O20F4\n_chemical_formula_sum \"Nb3 Bi8 O20 F4\"\n_cell_length_a 5.4671\n_cell_length_b 5.4748\n_cell_length_c 16.9814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.0110 0.5115 0.7532 1.0000\n Nb Nb2 1.0000 0.5110 0.4885 0.2468 1.0000\n Nb Nb3 1.0000 0.5110 0.9885 0.7532 1.0000\n Bi Bi1 1.0000 0.9916 0.0057 0.5755 1.0000\n Bi Bi2 1.0000 0.4916 0.9943 0.4245 1.0000\n Bi Bi3 1.0000 0.4916 0.4943 0.5755 1.0000\n Bi Bi4 1.0000 0.9916 0.5057 0.4245 1.0000\n Bi Bi5 1.0000 0.9907 0.9750 0.9243 1.0000\n Bi Bi6 1.0000 0.4907 0.0250 0.0757 1.0000\n Bi Bi7 1.0000 0.4907 0.5250 0.9243 1.0000\n Bi Bi8 1.0000 0.9907 0.4750 0.0757 1.0000\n O O1 1.0000 0.0393 0.5718 0.8627 1.0000\n O O2 1.0000 0.5393 0.4282 0.1373 1.0000\n O O3 1.0000 0.5393 0.9282 0.8627 1.0000\n O O4 1.0000 0.0393 0.0718 0.1373 1.0000\n O O5 1.0000 0.2529 0.7532 0.0022 1.0000\n O O6 1.0000 0.7529 0.2468 0.9978 1.0000\n O O7 1.0000 0.7529 0.7468 0.0022 1.0000\n O O8 1.0000 0.2529 0.2532 0.9978 1.0000\n O O9 1.0000 0.2525 0.7516 0.5032 1.0000\n O O10 1.0000 0.7525 0.2484 0.4968 1.0000\n O O11 1.0000 0.7525 0.7484 0.5032 1.0000\n O O12 1.0000 0.2525 0.2516 0.4968 1.0000\n O O13 1.0000 0.2373 0.2086 0.7529 1.0000\n O O14 1.0000 0.7373 0.7914 0.2471 1.0000\n O O15 1.0000 0.7373 0.2914 0.7529 1.0000\n O O16 1.0000 0.2373 0.7086 0.2471 1.0000\n O O17 1.0000 0.3267 0.7009 0.7210 1.0000\n O O18 1.0000 0.8267 0.2991 0.2790 1.0000\n O O19 1.0000 0.8267 0.7991 0.7210 1.0000\n O O20 1.0000 0.3267 0.2009 0.2790 1.0000\n F F1 1.0000 0.5221 0.0512 0.6227 1.0000\n F F2 1.0000 0.0221 0.9488 0.3773 1.0000\n F F3 1.0000 0.0221 0.4488 0.6227 1.0000\n F F4 1.0000 0.5221 0.5512 0.3773 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V4Cd(SeO6)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4138\n_cell_length_b 7.6264\n_cell_length_c 16.0269\n_cell_angle_alpha 101.2691\n_cell_angle_beta 98.9038\n_cell_angle_gamma 93.6294\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4Cd(SeO6)3\n_chemical_formula_sum 'V8 Cd2 Se6 O36'\n_cell_volume 756.0150\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.1577 0.3793 0.5192 1\n V V1 1 0.8423 0.6207 0.4808 1\n V V2 1 0.4609 0.5460 0.7096 1\n V V3 1 0.5391 0.4540 0.2904 1\n V V4 1 0.5653 0.6446 0.9391 1\n V V5 1 0.4347 0.3554 0.0609 1\n V V6 1 0.3282 0.2285 0.8348 1\n V V7 1 0.6718 0.7715 0.1652 1\n Cd Cd8 1 0.6782 0.2070 0.5749 1\n Cd Cd9 1 0.3218 0.7930 0.4251 1\n Se Se10 1 0.8149 0.2768 0.9423 1\n Se Se11 1 0.1851 0.7232 0.0577 1\n Se Se12 1 0.2067 0.0373 0.6292 1\n Se Se13 1 0.7933 0.9627 0.3708 1\n Se Se14 1 0.9968 0.5313 0.7717 1\n Se Se15 1 0.0032 0.4687 0.2283 1\n O O16 1 0.4138 0.4155 0.5935 1\n O O17 1 0.5862 0.5845 0.4065 1\n O O18 1 0.8542 0.3928 0.5038 1\n O O19 1 0.1458 0.6072 0.4962 1\n O O20 1 0.6109 0.0059 0.4367 1\n O O21 1 0.3891 0.9941 0.5633 1\n O O22 1 0.0517 0.1797 0.5775 1\n O O23 1 0.9483 0.8203 0.4225 1\n O O24 1 0.7494 0.4532 0.7079 1\n O O25 1 0.2506 0.5468 0.2920 1\n O O26 1 0.7026 0.2725 0.0346 1\n O O27 1 0.2974 0.7275 0.9654 1\n O O28 1 0.6224 0.1746 0.8555 1\n O O29 1 0.3776 0.8254 0.1445 1\n O O30 1 0.8085 0.5012 0.9318 1\n O O31 1 0.1915 0.4988 0.0682 1\n O O32 1 0.3667 0.1946 0.7134 1\n O O33 1 0.6333 0.8054 0.2866 1\n O O34 1 0.1447 0.5392 0.6898 1\n O O35 1 0.8553 0.4608 0.3102 1\n O O36 1 0.0541 0.3286 0.8001 1\n O O37 1 0.9459 0.6714 0.1999 1\n O O38 1 0.4559 0.5300 0.8217 1\n O O39 1 0.5441 0.4700 0.1783 1\n O O40 1 0.6242 0.6329 0.0572 1\n O O41 1 0.3758 0.3671 0.9428 1\n O O42 1 0.2113 0.0383 0.8400 1\n O O43 1 0.7887 0.9617 0.1600 1\n O O44 1 0.2105 0.2555 0.4322 1\n O O45 1 0.7895 0.7445 0.5678 1\n O O46 1 0.5168 0.7550 0.7101 1\n O O47 1 0.4832 0.2450 0.2899 1\n O O48 1 0.6894 0.8301 0.9313 1\n O O49 1 0.3106 0.1699 0.0687 1\n O O50 1 0.7989 0.0561 0.6900 1\n O O51 1 0.2011 0.9439 0.3100 1\n", + "output": "data_image0\n_chemical_formula_structural V7Cd2Se6O36\n_chemical_formula_sum \"V7 Cd2 Se6 O36\"\n_cell_length_a 6.4138\n_cell_length_b 7.6264\n_cell_length_c 16.0269\n_cell_angle_alpha 101.2691\n_cell_angle_beta 98.9038\n_cell_angle_gamma 93.6294\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.1577 0.3793 0.5192 1.0000\n V V2 1.0000 0.8423 0.6207 0.4808 1.0000\n V V3 1.0000 0.4609 0.5460 0.7096 1.0000\n V V4 1.0000 0.5391 0.4540 0.2904 1.0000\n V V5 1.0000 0.5653 0.6446 0.9391 1.0000\n V V6 1.0000 0.3282 0.2285 0.8348 1.0000\n V V7 1.0000 0.6718 0.7715 0.1652 1.0000\n Cd Cd1 1.0000 0.6782 0.2070 0.5749 1.0000\n Cd Cd2 1.0000 0.3218 0.7930 0.4251 1.0000\n Se Se1 1.0000 0.8149 0.2768 0.9423 1.0000\n Se Se2 1.0000 0.1851 0.7232 0.0577 1.0000\n Se Se3 1.0000 0.2067 0.0373 0.6292 1.0000\n Se Se4 1.0000 0.7933 0.9627 0.3708 1.0000\n Se Se5 1.0000 0.9968 0.5313 0.7717 1.0000\n Se Se6 1.0000 0.0032 0.4687 0.2283 1.0000\n O O1 1.0000 0.4138 0.4155 0.5935 1.0000\n O O2 1.0000 0.5862 0.5845 0.4065 1.0000\n O O3 1.0000 0.8542 0.3928 0.5038 1.0000\n O O4 1.0000 0.1458 0.6072 0.4962 1.0000\n O O5 1.0000 0.6109 0.0059 0.4367 1.0000\n O O6 1.0000 0.3891 0.9941 0.5633 1.0000\n O O7 1.0000 0.0517 0.1797 0.5775 1.0000\n O O8 1.0000 0.9483 0.8203 0.4225 1.0000\n O O9 1.0000 0.7494 0.4532 0.7079 1.0000\n O O10 1.0000 0.2506 0.5468 0.2920 1.0000\n O O11 1.0000 0.7026 0.2725 0.0346 1.0000\n O O12 1.0000 0.2974 0.7275 0.9654 1.0000\n O O13 1.0000 0.6224 0.1746 0.8555 1.0000\n O O14 1.0000 0.3776 0.8254 0.1445 1.0000\n O O15 1.0000 0.8085 0.5012 0.9318 1.0000\n O O16 1.0000 0.1915 0.4988 0.0682 1.0000\n O O17 1.0000 0.3667 0.1946 0.7134 1.0000\n O O18 1.0000 0.6333 0.8054 0.2866 1.0000\n O O19 1.0000 0.1447 0.5392 0.6898 1.0000\n O O20 1.0000 0.8553 0.4608 0.3102 1.0000\n O O21 1.0000 0.0541 0.3286 0.8001 1.0000\n O O22 1.0000 0.9459 0.6714 0.1999 1.0000\n O O23 1.0000 0.4559 0.5300 0.8217 1.0000\n O O24 1.0000 0.5441 0.4700 0.1783 1.0000\n O O25 1.0000 0.6242 0.6329 0.0572 1.0000\n O O26 1.0000 0.3758 0.3671 0.9428 1.0000\n O O27 1.0000 0.2113 0.0383 0.8400 1.0000\n O O28 1.0000 0.7887 0.9617 0.1600 1.0000\n O O29 1.0000 0.2105 0.2555 0.4322 1.0000\n O O30 1.0000 0.7895 0.7445 0.5678 1.0000\n O O31 1.0000 0.5168 0.7550 0.7101 1.0000\n O O32 1.0000 0.4832 0.2450 0.2899 1.0000\n O O33 1.0000 0.6894 0.8301 0.9313 1.0000\n O O34 1.0000 0.3106 0.1699 0.0687 1.0000\n O O35 1.0000 0.7989 0.0561 0.6900 1.0000\n O O36 1.0000 0.2011 0.9439 0.3100 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 70 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_U11(PbO12)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8290\n_cell_length_b 8.4746\n_cell_length_c 28.6805\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U11(PbO12)3\n_chemical_formula_sum 'U22 Pb6 O72'\n_cell_volume 1659.8105\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.3212 0.0000 0.0000 1\n U U1 1 0.6788 0.5000 0.5000 1\n U U2 1 0.2483 0.0000 0.8661 1\n U U3 1 0.2483 0.0000 0.1339 1\n U U4 1 0.7517 0.5000 0.6339 1\n U U5 1 0.7517 0.5000 0.3661 1\n U U6 1 0.7722 0.0000 0.7869 1\n U U7 1 0.7722 0.0000 0.2131 1\n U U8 1 0.2278 0.5000 0.7131 1\n U U9 1 0.2278 0.5000 0.2869 1\n U U10 1 0.7795 0.0000 0.9281 1\n U U11 1 0.7795 0.0000 0.0719 1\n U U12 1 0.2205 0.5000 0.5719 1\n U U13 1 0.2205 0.5000 0.4281 1\n U U14 1 0.2231 0.0000 0.5729 1\n U U15 1 0.2231 0.0000 0.4271 1\n U U16 1 0.7769 0.5000 0.9271 1\n U U17 1 0.7769 0.5000 0.0729 1\n U U18 1 0.2275 0.0000 0.7194 1\n U U19 1 0.2275 0.0000 0.2806 1\n U U20 1 0.7725 0.5000 0.7806 1\n U U21 1 0.7725 0.5000 0.2194 1\n Pb Pb22 1 0.7631 0.0000 0.5000 1\n Pb Pb23 1 0.2369 0.5000 0.0000 1\n Pb Pb24 1 0.6923 0.0000 0.6463 1\n Pb Pb25 1 0.6923 0.0000 0.3537 1\n Pb Pb26 1 0.3077 0.5000 0.8537 1\n Pb Pb27 1 0.3077 0.5000 0.1463 1\n O O28 1 0.3222 0.7815 0.0000 1\n O O29 1 0.3222 0.2185 0.0000 1\n O O30 1 0.6778 0.7185 0.5000 1\n O O31 1 0.6778 0.2815 0.5000 1\n O O32 1 0.2443 0.7811 0.8653 1\n O O33 1 0.2443 0.7811 0.1347 1\n O O34 1 0.2443 0.2189 0.8653 1\n O O35 1 0.2443 0.2189 0.1347 1\n O O36 1 0.7557 0.7189 0.6347 1\n O O37 1 0.7557 0.7189 0.3653 1\n O O38 1 0.7557 0.2811 0.6347 1\n O O39 1 0.7557 0.2811 0.3653 1\n O O40 1 0.2223 0.7276 0.7173 1\n O O41 1 0.2223 0.7276 0.2827 1\n O O42 1 0.2223 0.2724 0.7173 1\n O O43 1 0.2223 0.2724 0.2827 1\n O O44 1 0.7777 0.7724 0.7827 1\n O O45 1 0.7777 0.7724 0.2173 1\n O O46 1 0.7777 0.2276 0.7827 1\n O O47 1 0.7777 0.2276 0.2173 1\n O O48 1 0.2225 0.7354 0.5721 1\n O O49 1 0.2225 0.7354 0.4279 1\n O O50 1 0.2225 0.2646 0.5721 1\n O O51 1 0.2225 0.2646 0.4279 1\n O O52 1 0.7775 0.7646 0.9279 1\n O O53 1 0.7775 0.7646 0.0721 1\n O O54 1 0.7775 0.2354 0.9279 1\n O O55 1 0.7775 0.2354 0.0721 1\n O O56 1 0.0831 0.0000 0.9430 1\n O O57 1 0.0831 0.0000 0.0570 1\n O O58 1 0.9169 0.5000 0.5570 1\n O O59 1 0.9169 0.5000 0.4430 1\n O O60 1 0.1407 0.0000 0.7866 1\n O O61 1 0.1407 0.0000 0.2134 1\n O O62 1 0.8593 0.5000 0.7134 1\n O O63 1 0.8593 0.5000 0.2866 1\n O O64 1 0.2838 0.0000 0.6500 1\n O O65 1 0.2838 0.0000 0.3500 1\n O O66 1 0.7162 0.5000 0.8500 1\n O O67 1 0.7162 0.5000 0.1500 1\n O O68 1 0.1518 0.0000 0.5000 1\n O O69 1 0.8482 0.5000 0.0000 1\n O O70 1 0.6901 0.0000 0.0000 1\n O O71 1 0.3099 0.5000 0.5000 1\n O O72 1 0.9071 0.0000 0.8591 1\n O O73 1 0.9071 0.0000 0.1409 1\n O O74 1 0.0929 0.5000 0.6409 1\n O O75 1 0.0929 0.5000 0.3591 1\n O O76 1 0.9375 0.0000 0.7112 1\n O O77 1 0.9375 0.0000 0.2888 1\n O O78 1 0.0625 0.5000 0.7888 1\n O O79 1 0.0625 0.5000 0.2112 1\n O O80 1 0.9494 0.0000 0.5845 1\n O O81 1 0.9494 0.0000 0.4155 1\n O O82 1 0.0506 0.5000 0.9155 1\n O O83 1 0.0506 0.5000 0.0845 1\n O O84 1 0.4652 0.0000 0.9261 1\n O O85 1 0.4652 0.0000 0.0739 1\n O O86 1 0.5348 0.5000 0.5739 1\n O O87 1 0.5348 0.5000 0.4261 1\n O O88 1 0.5307 0.0000 0.8283 1\n O O89 1 0.5307 0.0000 0.1717 1\n O O90 1 0.4693 0.5000 0.6717 1\n O O91 1 0.4693 0.5000 0.3283 1\n O O92 1 0.5161 0.0000 0.7306 1\n O O93 1 0.5161 0.0000 0.2694 1\n O O94 1 0.4839 0.5000 0.7694 1\n O O95 1 0.4839 0.5000 0.2306 1\n O O96 1 0.4987 0.0000 0.5637 1\n O O97 1 0.4987 0.0000 0.4363 1\n O O98 1 0.5013 0.5000 0.9363 1\n O O99 1 0.5013 0.5000 0.0637 1\n", + "output": "data_image0\n_chemical_formula_structural U22Pb6O71\n_chemical_formula_sum \"U22 Pb6 O71\"\n_cell_length_a 6.8290\n_cell_length_b 8.4746\n_cell_length_c 28.6805\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.3212 0.0000 0.0000 1.0000\n U U2 1.0000 0.6788 0.5000 0.5000 1.0000\n U U3 1.0000 0.2483 0.0000 0.8661 1.0000\n U U4 1.0000 0.2483 0.0000 0.1339 1.0000\n U U5 1.0000 0.7517 0.5000 0.6339 1.0000\n U U6 1.0000 0.7517 0.5000 0.3661 1.0000\n U U7 1.0000 0.7722 0.0000 0.7869 1.0000\n U U8 1.0000 0.7722 0.0000 0.2131 1.0000\n U U9 1.0000 0.2278 0.5000 0.7131 1.0000\n U U10 1.0000 0.2278 0.5000 0.2869 1.0000\n U U11 1.0000 0.7795 0.0000 0.9281 1.0000\n U U12 1.0000 0.7795 0.0000 0.0719 1.0000\n U U13 1.0000 0.2205 0.5000 0.5719 1.0000\n U U14 1.0000 0.2205 0.5000 0.4281 1.0000\n U U15 1.0000 0.2231 0.0000 0.5729 1.0000\n U U16 1.0000 0.2231 0.0000 0.4271 1.0000\n U U17 1.0000 0.7769 0.5000 0.9271 1.0000\n U U18 1.0000 0.7769 0.5000 0.0729 1.0000\n U U19 1.0000 0.2275 0.0000 0.7194 1.0000\n U U20 1.0000 0.2275 0.0000 0.2806 1.0000\n U U21 1.0000 0.7725 0.5000 0.7806 1.0000\n U U22 1.0000 0.7725 0.5000 0.2194 1.0000\n Pb Pb1 1.0000 0.7631 0.0000 0.5000 1.0000\n Pb Pb2 1.0000 0.2369 0.5000 0.0000 1.0000\n Pb Pb3 1.0000 0.6923 0.0000 0.6463 1.0000\n Pb Pb4 1.0000 0.6923 0.0000 0.3537 1.0000\n Pb Pb5 1.0000 0.3077 0.5000 0.8537 1.0000\n Pb Pb6 1.0000 0.3077 0.5000 0.1463 1.0000\n O O1 1.0000 0.3222 0.7815 0.0000 1.0000\n O O2 1.0000 0.3222 0.2185 0.0000 1.0000\n O O3 1.0000 0.6778 0.7185 0.5000 1.0000\n O O4 1.0000 0.6778 0.2815 0.5000 1.0000\n O O5 1.0000 0.2443 0.7811 0.8653 1.0000\n O O6 1.0000 0.2443 0.7811 0.1347 1.0000\n O O7 1.0000 0.2443 0.2189 0.8653 1.0000\n O O8 1.0000 0.2443 0.2189 0.1347 1.0000\n O O9 1.0000 0.7557 0.7189 0.6347 1.0000\n O O10 1.0000 0.7557 0.7189 0.3653 1.0000\n O O11 1.0000 0.7557 0.2811 0.6347 1.0000\n O O12 1.0000 0.7557 0.2811 0.3653 1.0000\n O O13 1.0000 0.2223 0.7276 0.7173 1.0000\n O O14 1.0000 0.2223 0.7276 0.2827 1.0000\n O O15 1.0000 0.2223 0.2724 0.7173 1.0000\n O O16 1.0000 0.2223 0.2724 0.2827 1.0000\n O O17 1.0000 0.7777 0.7724 0.7827 1.0000\n O O18 1.0000 0.7777 0.7724 0.2173 1.0000\n O O19 1.0000 0.7777 0.2276 0.7827 1.0000\n O O20 1.0000 0.7777 0.2276 0.2173 1.0000\n O O21 1.0000 0.2225 0.7354 0.5721 1.0000\n O O22 1.0000 0.2225 0.7354 0.4279 1.0000\n O O23 1.0000 0.2225 0.2646 0.5721 1.0000\n O O24 1.0000 0.2225 0.2646 0.4279 1.0000\n O O25 1.0000 0.7775 0.7646 0.9279 1.0000\n O O26 1.0000 0.7775 0.7646 0.0721 1.0000\n O O27 1.0000 0.7775 0.2354 0.9279 1.0000\n O O28 1.0000 0.7775 0.2354 0.0721 1.0000\n O O29 1.0000 0.0831 0.0000 0.9430 1.0000\n O O30 1.0000 0.0831 0.0000 0.0570 1.0000\n O O31 1.0000 0.9169 0.5000 0.5570 1.0000\n O O32 1.0000 0.9169 0.5000 0.4430 1.0000\n O O33 1.0000 0.1407 0.0000 0.7866 1.0000\n O O34 1.0000 0.1407 0.0000 0.2134 1.0000\n O O35 1.0000 0.8593 0.5000 0.7134 1.0000\n O O36 1.0000 0.8593 0.5000 0.2866 1.0000\n O O37 1.0000 0.2838 0.0000 0.6500 1.0000\n O O38 1.0000 0.2838 0.0000 0.3500 1.0000\n O O39 1.0000 0.7162 0.5000 0.8500 1.0000\n O O40 1.0000 0.7162 0.5000 0.1500 1.0000\n O O41 1.0000 0.1518 0.0000 0.5000 1.0000\n O O42 1.0000 0.8482 0.5000 0.0000 1.0000\n O O43 1.0000 0.3099 0.5000 0.5000 1.0000\n O O44 1.0000 0.9071 0.0000 0.8591 1.0000\n O O45 1.0000 0.9071 0.0000 0.1409 1.0000\n O O46 1.0000 0.0929 0.5000 0.6409 1.0000\n O O47 1.0000 0.0929 0.5000 0.3591 1.0000\n O O48 1.0000 0.9375 0.0000 0.7112 1.0000\n O O49 1.0000 0.9375 0.0000 0.2888 1.0000\n O O50 1.0000 0.0625 0.5000 0.7888 1.0000\n O O51 1.0000 0.0625 0.5000 0.2112 1.0000\n O O52 1.0000 0.9494 0.0000 0.5845 1.0000\n O O53 1.0000 0.9494 0.0000 0.4155 1.0000\n O O54 1.0000 0.0506 0.5000 0.9155 1.0000\n O O55 1.0000 0.0506 0.5000 0.0845 1.0000\n O O56 1.0000 0.4652 0.0000 0.9261 1.0000\n O O57 1.0000 0.4652 0.0000 0.0739 1.0000\n O O58 1.0000 0.5348 0.5000 0.5739 1.0000\n O O59 1.0000 0.5348 0.5000 0.4261 1.0000\n O O60 1.0000 0.5307 0.0000 0.8283 1.0000\n O O61 1.0000 0.5307 0.0000 0.1717 1.0000\n O O62 1.0000 0.4693 0.5000 0.6717 1.0000\n O O63 1.0000 0.4693 0.5000 0.3283 1.0000\n O O64 1.0000 0.5161 0.0000 0.7306 1.0000\n O O65 1.0000 0.5161 0.0000 0.2694 1.0000\n O O66 1.0000 0.4839 0.5000 0.7694 1.0000\n O O67 1.0000 0.4839 0.5000 0.2306 1.0000\n O O68 1.0000 0.4987 0.0000 0.5637 1.0000\n O O69 1.0000 0.4987 0.0000 0.4363 1.0000\n O O70 1.0000 0.5013 0.5000 0.9363 1.0000\n O O71 1.0000 0.5013 0.5000 0.0637 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 40 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgH8C3(NO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8632\n_cell_length_b 13.7381\n_cell_length_c 7.3788\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgH8C3(NO3)2\n_chemical_formula_sum 'Mg4 H32 C12 N8 O24'\n_cell_volume 797.0975\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7167 0.6635 0.7616 1\n Mg Mg1 1 0.7833 0.3365 0.2616 1\n Mg Mg2 1 0.2833 0.1635 0.7384 1\n Mg Mg3 1 0.2167 0.8365 0.2384 1\n H H4 1 0.4228 0.6895 0.4707 1\n H H5 1 0.0772 0.3105 0.9707 1\n H H6 1 0.5772 0.1895 0.0293 1\n H H7 1 0.9228 0.8105 0.5293 1\n H H8 1 0.0049 0.7145 0.0041 1\n H H9 1 0.4951 0.2855 0.5041 1\n H H10 1 0.9951 0.2145 0.4959 1\n H H11 1 0.5049 0.7855 0.9959 1\n H H12 1 0.8265 0.5205 0.4749 1\n H H13 1 0.6735 0.4795 0.9749 1\n H H14 1 0.1735 0.0205 0.0251 1\n H H15 1 0.3265 0.9795 0.5251 1\n H H16 1 0.5601 0.9793 0.7878 1\n H H17 1 0.9399 0.0207 0.2878 1\n H H18 1 0.4399 0.4793 0.7122 1\n H H19 1 0.0601 0.5207 0.2122 1\n H H20 1 0.7209 0.8964 0.8023 1\n H H21 1 0.7791 0.1036 0.3023 1\n H H22 1 0.2791 0.3964 0.6977 1\n H H23 1 0.2209 0.6036 0.1977 1\n H H24 1 0.6930 0.9625 0.6081 1\n H H25 1 0.8070 0.0375 0.1081 1\n H H26 1 0.3070 0.4625 0.8919 1\n H H27 1 0.1930 0.5375 0.3919 1\n H H28 1 0.9068 0.0353 0.7838 1\n H H29 1 0.5932 0.9647 0.2838 1\n H H30 1 0.0932 0.5353 0.7162 1\n H H31 1 0.4068 0.4647 0.2162 1\n H H32 1 0.7371 0.1029 0.7879 1\n H H33 1 0.7629 0.8971 0.2879 1\n H H34 1 0.2629 0.6029 0.7121 1\n H H35 1 0.2371 0.3971 0.2121 1\n C C36 1 0.4791 0.7620 0.4964 1\n C C37 1 0.0209 0.2380 0.9964 1\n C C38 1 0.5209 0.2620 0.0036 1\n C C39 1 0.9791 0.7380 0.5036 1\n C C40 1 0.9389 0.7849 0.9951 1\n C C41 1 0.5611 0.2151 0.4951 1\n C C42 1 0.0611 0.2849 0.5049 1\n C C43 1 0.4389 0.7151 0.0049 1\n C C44 1 0.6949 0.4979 0.5033 1\n C C45 1 0.8051 0.5021 0.0033 1\n C C46 1 0.3051 0.9979 0.9967 1\n C C47 1 0.1949 0.0021 0.4967 1\n N N48 1 0.6847 0.9636 0.7490 1\n N N49 1 0.8153 0.0364 0.2490 1\n N N50 1 0.3153 0.4636 0.7510 1\n N N51 1 0.1847 0.5364 0.2510 1\n N N52 1 0.7860 0.0389 0.8342 1\n N N53 1 0.7140 0.9611 0.3342 1\n N N54 1 0.2140 0.5389 0.6658 1\n N N55 1 0.2860 0.4611 0.1658 1\n O O56 1 0.5961 0.7678 0.6123 1\n O O57 1 0.9039 0.2322 0.1123 1\n O O58 1 0.4039 0.2678 0.8877 1\n O O59 1 0.0961 0.7322 0.3877 1\n O O60 1 0.4221 0.8329 0.4075 1\n O O61 1 0.0779 0.1671 0.9075 1\n O O62 1 0.5779 0.3329 0.0925 1\n O O63 1 0.9221 0.6671 0.5925 1\n O O64 1 0.8025 0.7867 0.9034 1\n O O65 1 0.6975 0.2133 0.4034 1\n O O66 1 0.1975 0.2867 0.5966 1\n O O67 1 0.3025 0.7133 0.0966 1\n O O68 1 0.0024 0.8570 0.0757 1\n O O69 1 0.4976 0.1430 0.5757 1\n O O70 1 0.9976 0.3570 0.4243 1\n O O71 1 0.5024 0.6430 0.9243 1\n O O72 1 0.6145 0.5460 0.6223 1\n O O73 1 0.8855 0.4540 0.1223 1\n O O74 1 0.3855 0.0460 0.8777 1\n O O75 1 0.1145 0.9540 0.3777 1\n O O76 1 0.6335 0.4272 0.4177 1\n O O77 1 0.8665 0.5728 0.9177 1\n O O78 1 0.3665 0.9272 0.0823 1\n O O79 1 0.1335 0.0728 0.5823 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4H32C11N8O24\n_chemical_formula_sum \"Mg4 H32 C11 N8 O24\"\n_cell_length_a 7.8632\n_cell_length_b 13.7381\n_cell_length_c 7.3788\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7167 0.6635 0.7616 1.0000\n Mg Mg2 1.0000 0.7833 0.3365 0.2616 1.0000\n Mg Mg3 1.0000 0.2833 0.1635 0.7384 1.0000\n Mg Mg4 1.0000 0.2167 0.8365 0.2384 1.0000\n H H1 1.0000 0.4228 0.6895 0.4707 1.0000\n H H2 1.0000 0.0772 0.3105 0.9707 1.0000\n H H3 1.0000 0.5772 0.1895 0.0293 1.0000\n H H4 1.0000 0.9228 0.8105 0.5293 1.0000\n H H5 1.0000 0.0049 0.7145 0.0041 1.0000\n H H6 1.0000 0.4951 0.2855 0.5041 1.0000\n H H7 1.0000 0.9951 0.2145 0.4959 1.0000\n H H8 1.0000 0.5049 0.7855 0.9959 1.0000\n H H9 1.0000 0.8265 0.5205 0.4749 1.0000\n H H10 1.0000 0.6735 0.4795 0.9749 1.0000\n H H11 1.0000 0.1735 0.0205 0.0251 1.0000\n H H12 1.0000 0.3265 0.9795 0.5251 1.0000\n H H13 1.0000 0.5601 0.9793 0.7878 1.0000\n H H14 1.0000 0.9399 0.0207 0.2878 1.0000\n H H15 1.0000 0.4399 0.4793 0.7122 1.0000\n H H16 1.0000 0.0601 0.5207 0.2122 1.0000\n H H17 1.0000 0.7209 0.8964 0.8023 1.0000\n H H18 1.0000 0.7791 0.1036 0.3023 1.0000\n H H19 1.0000 0.2791 0.3964 0.6977 1.0000\n H H20 1.0000 0.2209 0.6036 0.1977 1.0000\n H H21 1.0000 0.6930 0.9625 0.6081 1.0000\n H H22 1.0000 0.8070 0.0375 0.1081 1.0000\n H H23 1.0000 0.3070 0.4625 0.8919 1.0000\n H H24 1.0000 0.1930 0.5375 0.3919 1.0000\n H H25 1.0000 0.9068 0.0353 0.7838 1.0000\n H H26 1.0000 0.5932 0.9647 0.2838 1.0000\n H H27 1.0000 0.0932 0.5353 0.7162 1.0000\n H H28 1.0000 0.4068 0.4647 0.2162 1.0000\n H H29 1.0000 0.7371 0.1029 0.7879 1.0000\n H H30 1.0000 0.7629 0.8971 0.2879 1.0000\n H H31 1.0000 0.2629 0.6029 0.7121 1.0000\n H H32 1.0000 0.2371 0.3971 0.2121 1.0000\n C C1 1.0000 0.4791 0.7620 0.4964 1.0000\n C C2 1.0000 0.0209 0.2380 0.9964 1.0000\n C C3 1.0000 0.5209 0.2620 0.0036 1.0000\n C C4 1.0000 0.9791 0.7380 0.5036 1.0000\n C C5 1.0000 0.5611 0.2151 0.4951 1.0000\n C C6 1.0000 0.0611 0.2849 0.5049 1.0000\n C C7 1.0000 0.4389 0.7151 0.0049 1.0000\n C C8 1.0000 0.6949 0.4979 0.5033 1.0000\n C C9 1.0000 0.8051 0.5021 0.0033 1.0000\n C C10 1.0000 0.3051 0.9979 0.9967 1.0000\n C C11 1.0000 0.1949 0.0021 0.4967 1.0000\n N N1 1.0000 0.6847 0.9636 0.7490 1.0000\n N N2 1.0000 0.8153 0.0364 0.2490 1.0000\n N N3 1.0000 0.3153 0.4636 0.7510 1.0000\n N N4 1.0000 0.1847 0.5364 0.2510 1.0000\n N N5 1.0000 0.7860 0.0389 0.8342 1.0000\n N N6 1.0000 0.7140 0.9611 0.3342 1.0000\n N N7 1.0000 0.2140 0.5389 0.6658 1.0000\n N N8 1.0000 0.2860 0.4611 0.1658 1.0000\n O O1 1.0000 0.5961 0.7678 0.6123 1.0000\n O O2 1.0000 0.9039 0.2322 0.1123 1.0000\n O O3 1.0000 0.4039 0.2678 0.8877 1.0000\n O O4 1.0000 0.0961 0.7322 0.3877 1.0000\n O O5 1.0000 0.4221 0.8329 0.4075 1.0000\n O O6 1.0000 0.0779 0.1671 0.9075 1.0000\n O O7 1.0000 0.5779 0.3329 0.0925 1.0000\n O O8 1.0000 0.9221 0.6671 0.5925 1.0000\n O O9 1.0000 0.8025 0.7867 0.9034 1.0000\n O O10 1.0000 0.6975 0.2133 0.4034 1.0000\n O O11 1.0000 0.1975 0.2867 0.5966 1.0000\n O O12 1.0000 0.3025 0.7133 0.0966 1.0000\n O O13 1.0000 0.0024 0.8570 0.0757 1.0000\n O O14 1.0000 0.4976 0.1430 0.5757 1.0000\n O O15 1.0000 0.9976 0.3570 0.4243 1.0000\n O O16 1.0000 0.5024 0.6430 0.9243 1.0000\n O O17 1.0000 0.6145 0.5460 0.6223 1.0000\n O O18 1.0000 0.8855 0.4540 0.1223 1.0000\n O O19 1.0000 0.3855 0.0460 0.8777 1.0000\n O O20 1.0000 0.1145 0.9540 0.3777 1.0000\n O O21 1.0000 0.6335 0.4272 0.4177 1.0000\n O O22 1.0000 0.8665 0.5728 0.9177 1.0000\n O O23 1.0000 0.3665 0.9272 0.0823 1.0000\n O O24 1.0000 0.1335 0.0728 0.5823 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_PuUP4H4(CO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.3385\n_cell_length_b 5.6221\n_cell_length_c 7.2133\n_cell_angle_alpha 80.0373\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuUP4H4(CO8)2\n_chemical_formula_sum 'Pu2 U2 P8 H8 C4 O32'\n_cell_volume 812.3772\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.2500 0.6840 0.8471 1\n Pu Pu1 1 0.7500 0.3160 0.1529 1\n U U2 1 0.5000 0.5000 0.5000 1\n U U3 1 0.0000 0.5000 0.5000 1\n P P4 1 0.3784 0.9048 0.1809 1\n P P5 1 0.8784 0.0952 0.8191 1\n P P6 1 0.6216 0.0952 0.8191 1\n P P7 1 0.1216 0.9048 0.1809 1\n P P8 1 0.3649 0.1967 0.7844 1\n P P9 1 0.8649 0.8033 0.2156 1\n P P10 1 0.6351 0.8033 0.2156 1\n P P11 1 0.1351 0.1967 0.7844 1\n H H12 1 0.4515 0.9508 0.9139 1\n H H13 1 0.9515 0.0492 0.0861 1\n H H14 1 0.5485 0.0492 0.0861 1\n H H15 1 0.0485 0.9508 0.9139 1\n H H16 1 0.4477 0.2200 0.0170 1\n H H17 1 0.9477 0.7800 0.9830 1\n H H18 1 0.5523 0.7800 0.9830 1\n H H19 1 0.0523 0.2200 0.0170 1\n C C20 1 0.4188 0.0733 0.9744 1\n C C21 1 0.9188 0.9267 0.0256 1\n C C22 1 0.5812 0.9267 0.0256 1\n C C23 1 0.0812 0.0733 0.9744 1\n O O24 1 0.3186 0.9945 0.7470 1\n O O25 1 0.8186 0.0055 0.2530 1\n O O26 1 0.6814 0.0055 0.2530 1\n O O27 1 0.1814 0.9945 0.7470 1\n O O28 1 0.4893 0.6887 0.6775 1\n O O29 1 0.9893 0.3113 0.3225 1\n O O30 1 0.5107 0.3113 0.3225 1\n O O31 1 0.0107 0.6887 0.6775 1\n O O32 1 0.4315 0.7432 0.2885 1\n O O33 1 0.9315 0.2568 0.7115 1\n O O34 1 0.5685 0.2568 0.7115 1\n O O35 1 0.0685 0.7432 0.2885 1\n O O36 1 0.2500 0.6851 0.5970 1\n O O37 1 0.7500 0.3149 0.4030 1\n O O38 1 0.2500 0.4658 0.1340 1\n O O39 1 0.7500 0.5342 0.8660 1\n O O40 1 0.3213 0.7641 0.1048 1\n O O41 1 0.8213 0.2359 0.8952 1\n O O42 1 0.6787 0.2359 0.8952 1\n O O43 1 0.1787 0.7641 0.1048 1\n O O44 1 0.3457 0.0744 0.2978 1\n O O45 1 0.8457 0.9256 0.7022 1\n O O46 1 0.6543 0.9256 0.7022 1\n O O47 1 0.1543 0.0744 0.2978 1\n O O48 1 0.4084 0.2906 0.6148 1\n O O49 1 0.9084 0.7094 0.3852 1\n O O50 1 0.5916 0.7094 0.3852 1\n O O51 1 0.0916 0.2906 0.6148 1\n O O52 1 0.3250 0.4048 0.8480 1\n O O53 1 0.8250 0.5952 0.1520 1\n O O54 1 0.6750 0.5952 0.1520 1\n O O55 1 0.1750 0.4048 0.8480 1\n", + "output": "data_image0\n_chemical_formula_structural Pu2U2P8H8C4O31\n_chemical_formula_sum \"Pu2 U2 P8 H8 C4 O31\"\n_cell_length_a 20.3385\n_cell_length_b 5.6221\n_cell_length_c 7.2133\n_cell_angle_alpha 80.0373\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu1 1.0000 0.2500 0.6840 0.8471 1.0000\n Pu Pu2 1.0000 0.7500 0.3160 0.1529 1.0000\n U U1 1.0000 0.5000 0.5000 0.5000 1.0000\n U U2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3784 0.9048 0.1809 1.0000\n P P2 1.0000 0.8784 0.0952 0.8191 1.0000\n P P3 1.0000 0.6216 0.0952 0.8191 1.0000\n P P4 1.0000 0.1216 0.9048 0.1809 1.0000\n P P5 1.0000 0.3649 0.1967 0.7844 1.0000\n P P6 1.0000 0.8649 0.8033 0.2156 1.0000\n P P7 1.0000 0.6351 0.8033 0.2156 1.0000\n P P8 1.0000 0.1351 0.1967 0.7844 1.0000\n H H1 1.0000 0.4515 0.9508 0.9139 1.0000\n H H2 1.0000 0.9515 0.0492 0.0861 1.0000\n H H3 1.0000 0.5485 0.0492 0.0861 1.0000\n H H4 1.0000 0.0485 0.9508 0.9139 1.0000\n H H5 1.0000 0.4477 0.2200 0.0170 1.0000\n H H6 1.0000 0.9477 0.7800 0.9830 1.0000\n H H7 1.0000 0.5523 0.7800 0.9830 1.0000\n H H8 1.0000 0.0523 0.2200 0.0170 1.0000\n C C1 1.0000 0.4188 0.0733 0.9744 1.0000\n C C2 1.0000 0.9188 0.9267 0.0256 1.0000\n C C3 1.0000 0.5812 0.9267 0.0256 1.0000\n C C4 1.0000 0.0812 0.0733 0.9744 1.0000\n O O1 1.0000 0.3186 0.9945 0.7470 1.0000\n O O2 1.0000 0.6814 0.0055 0.2530 1.0000\n O O3 1.0000 0.1814 0.9945 0.7470 1.0000\n O O4 1.0000 0.4893 0.6887 0.6775 1.0000\n O O5 1.0000 0.9893 0.3113 0.3225 1.0000\n O O6 1.0000 0.5107 0.3113 0.3225 1.0000\n O O7 1.0000 0.0107 0.6887 0.6775 1.0000\n O O8 1.0000 0.4315 0.7432 0.2885 1.0000\n O O9 1.0000 0.9315 0.2568 0.7115 1.0000\n O O10 1.0000 0.5685 0.2568 0.7115 1.0000\n O O11 1.0000 0.0685 0.7432 0.2885 1.0000\n O O12 1.0000 0.2500 0.6851 0.5970 1.0000\n O O13 1.0000 0.7500 0.3149 0.4030 1.0000\n O O14 1.0000 0.2500 0.4658 0.1340 1.0000\n O O15 1.0000 0.7500 0.5342 0.8660 1.0000\n O O16 1.0000 0.3213 0.7641 0.1048 1.0000\n O O17 1.0000 0.8213 0.2359 0.8952 1.0000\n O O18 1.0000 0.6787 0.2359 0.8952 1.0000\n O O19 1.0000 0.1787 0.7641 0.1048 1.0000\n O O20 1.0000 0.3457 0.0744 0.2978 1.0000\n O O21 1.0000 0.8457 0.9256 0.7022 1.0000\n O O22 1.0000 0.6543 0.9256 0.7022 1.0000\n O O23 1.0000 0.1543 0.0744 0.2978 1.0000\n O O24 1.0000 0.4084 0.2906 0.6148 1.0000\n O O25 1.0000 0.9084 0.7094 0.3852 1.0000\n O O26 1.0000 0.5916 0.7094 0.3852 1.0000\n O O27 1.0000 0.0916 0.2906 0.6148 1.0000\n O O28 1.0000 0.3250 0.4048 0.8480 1.0000\n O O29 1.0000 0.8250 0.5952 0.1520 1.0000\n O O30 1.0000 0.6750 0.5952 0.1520 1.0000\n O O31 1.0000 0.1750 0.4048 0.8480 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2B5O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.6091\n_cell_length_b 6.7998\n_cell_length_c 8.4007\n_cell_angle_alpha 73.7202\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2B5O11\n_chemical_formula_sum 'Ba8 B20 O44'\n_cell_volume 910.7261\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2840 0.5317 0.9000 1\n Ba Ba1 1 0.7840 0.4683 0.6000 1\n Ba Ba2 1 0.7160 0.4683 0.1000 1\n Ba Ba3 1 0.2160 0.5317 0.4000 1\n Ba Ba4 1 0.4323 0.0981 0.6909 1\n Ba Ba5 1 0.9323 0.9019 0.8091 1\n Ba Ba6 1 0.5677 0.9019 0.3091 1\n Ba Ba7 1 0.0677 0.0981 0.1909 1\n B B8 1 0.2421 0.0238 0.8653 1\n B B9 1 0.7421 0.9762 0.6347 1\n B B10 1 0.7579 0.9762 0.1347 1\n B B11 1 0.2579 0.0238 0.3653 1\n B B12 1 0.5824 0.3604 0.7914 1\n B B13 1 0.0824 0.6396 0.7086 1\n B B14 1 0.4176 0.6396 0.2086 1\n B B15 1 0.9176 0.3604 0.2914 1\n B B16 1 0.6621 0.0135 0.8772 1\n B B17 1 0.1621 0.9865 0.6228 1\n B B18 1 0.3379 0.9865 0.1228 1\n B B19 1 0.8379 0.0135 0.3772 1\n B B20 1 0.3714 0.2678 0.2563 1\n B B21 1 0.8714 0.7322 0.2437 1\n B B22 1 0.6286 0.7322 0.7437 1\n B B23 1 0.1286 0.2678 0.7563 1\n B B24 1 0.4811 0.6405 0.7135 1\n B B25 1 0.9811 0.3595 0.7865 1\n B B26 1 0.5189 0.3595 0.2865 1\n B B27 1 0.0189 0.6405 0.2135 1\n O O28 1 0.5923 0.1532 0.8249 1\n O O29 1 0.0923 0.8468 0.6751 1\n O O30 1 0.4077 0.8468 0.1751 1\n O O31 1 0.9077 0.1532 0.3249 1\n O O32 1 0.5502 0.7807 0.6594 1\n O O33 1 0.0502 0.2193 0.8406 1\n O O34 1 0.4498 0.2193 0.3406 1\n O O35 1 0.9498 0.7807 0.1594 1\n O O36 1 0.3616 0.1971 0.1092 1\n O O37 1 0.8616 0.8029 0.3908 1\n O O38 1 0.6384 0.8029 0.8908 1\n O O39 1 0.1384 0.1971 0.6092 1\n O O40 1 0.3103 0.9626 0.9598 1\n O O41 1 0.8103 0.0374 0.5402 1\n O O42 1 0.6897 0.0374 0.0402 1\n O O43 1 0.1897 0.9626 0.4598 1\n O O44 1 0.3572 0.4992 0.2060 1\n O O45 1 0.8572 0.5008 0.2940 1\n O O46 1 0.6428 0.5008 0.7940 1\n O O47 1 0.1428 0.4992 0.7060 1\n O O48 1 0.1925 0.1791 0.8833 1\n O O49 1 0.6925 0.8209 0.6167 1\n O O50 1 0.8075 0.8209 0.1167 1\n O O51 1 0.3075 0.1791 0.3833 1\n O O52 1 0.2294 0.9243 0.7452 1\n O O53 1 0.7294 0.0757 0.7548 1\n O O54 1 0.7706 0.0757 0.2548 1\n O O55 1 0.2706 0.9243 0.2452 1\n O O56 1 0.5049 0.4270 0.7454 1\n O O57 1 0.0049 0.5730 0.7546 1\n O O58 1 0.4951 0.5730 0.2546 1\n O O59 1 0.9951 0.4270 0.2454 1\n O O60 1 0.4147 0.7056 0.5939 1\n O O61 1 0.9147 0.2944 0.9061 1\n O O62 1 0.5853 0.2944 0.4061 1\n O O63 1 0.0853 0.7056 0.0939 1\n O O64 1 0.4377 0.6886 0.8476 1\n O O65 1 0.9377 0.3114 0.6524 1\n O O66 1 0.5623 0.3114 0.1524 1\n O O67 1 0.0623 0.6886 0.3476 1\n O O68 1 0.3341 0.4342 0.6337 1\n O O69 1 0.8341 0.5658 0.8663 1\n O O70 1 0.6659 0.5658 0.3663 1\n O O71 1 0.1659 0.4342 0.1337 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8B19O44\n_chemical_formula_sum \"Ba8 B19 O44\"\n_cell_length_a 16.6091\n_cell_length_b 6.7998\n_cell_length_c 8.4007\n_cell_angle_alpha 73.7202\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2840 0.5317 0.9000 1.0000\n Ba Ba2 1.0000 0.7840 0.4683 0.6000 1.0000\n Ba Ba3 1.0000 0.7160 0.4683 0.1000 1.0000\n Ba Ba4 1.0000 0.2160 0.5317 0.4000 1.0000\n Ba Ba5 1.0000 0.4323 0.0981 0.6909 1.0000\n Ba Ba6 1.0000 0.9323 0.9019 0.8091 1.0000\n Ba Ba7 1.0000 0.5677 0.9019 0.3091 1.0000\n Ba Ba8 1.0000 0.0677 0.0981 0.1909 1.0000\n B B1 1.0000 0.2421 0.0238 0.8653 1.0000\n B B2 1.0000 0.7421 0.9762 0.6347 1.0000\n B B3 1.0000 0.7579 0.9762 0.1347 1.0000\n B B4 1.0000 0.2579 0.0238 0.3653 1.0000\n B B5 1.0000 0.5824 0.3604 0.7914 1.0000\n B B6 1.0000 0.4176 0.6396 0.2086 1.0000\n B B7 1.0000 0.9176 0.3604 0.2914 1.0000\n B B8 1.0000 0.6621 0.0135 0.8772 1.0000\n B B9 1.0000 0.1621 0.9865 0.6228 1.0000\n B B10 1.0000 0.3379 0.9865 0.1228 1.0000\n B B11 1.0000 0.8379 0.0135 0.3772 1.0000\n B B12 1.0000 0.3714 0.2678 0.2563 1.0000\n B B13 1.0000 0.8714 0.7322 0.2437 1.0000\n B B14 1.0000 0.6286 0.7322 0.7437 1.0000\n B B15 1.0000 0.1286 0.2678 0.7563 1.0000\n B B16 1.0000 0.4811 0.6405 0.7135 1.0000\n B B17 1.0000 0.9811 0.3595 0.7865 1.0000\n B B18 1.0000 0.5189 0.3595 0.2865 1.0000\n B B19 1.0000 0.0189 0.6405 0.2135 1.0000\n O O1 1.0000 0.5923 0.1532 0.8249 1.0000\n O O2 1.0000 0.0923 0.8468 0.6751 1.0000\n O O3 1.0000 0.4077 0.8468 0.1751 1.0000\n O O4 1.0000 0.9077 0.1532 0.3249 1.0000\n O O5 1.0000 0.5502 0.7807 0.6594 1.0000\n O O6 1.0000 0.0502 0.2193 0.8406 1.0000\n O O7 1.0000 0.4498 0.2193 0.3406 1.0000\n O O8 1.0000 0.9498 0.7807 0.1594 1.0000\n O O9 1.0000 0.3616 0.1971 0.1092 1.0000\n O O10 1.0000 0.8616 0.8029 0.3908 1.0000\n O O11 1.0000 0.6384 0.8029 0.8908 1.0000\n O O12 1.0000 0.1384 0.1971 0.6092 1.0000\n O O13 1.0000 0.3103 0.9626 0.9598 1.0000\n O O14 1.0000 0.8103 0.0374 0.5402 1.0000\n O O15 1.0000 0.6897 0.0374 0.0402 1.0000\n O O16 1.0000 0.1897 0.9626 0.4598 1.0000\n O O17 1.0000 0.3572 0.4992 0.2060 1.0000\n O O18 1.0000 0.8572 0.5008 0.2940 1.0000\n O O19 1.0000 0.6428 0.5008 0.7940 1.0000\n O O20 1.0000 0.1428 0.4992 0.7060 1.0000\n O O21 1.0000 0.1925 0.1791 0.8833 1.0000\n O O22 1.0000 0.6925 0.8209 0.6167 1.0000\n O O23 1.0000 0.8075 0.8209 0.1167 1.0000\n O O24 1.0000 0.3075 0.1791 0.3833 1.0000\n O O25 1.0000 0.2294 0.9243 0.7452 1.0000\n O O26 1.0000 0.7294 0.0757 0.7548 1.0000\n O O27 1.0000 0.7706 0.0757 0.2548 1.0000\n O O28 1.0000 0.2706 0.9243 0.2452 1.0000\n O O29 1.0000 0.5049 0.4270 0.7454 1.0000\n O O30 1.0000 0.0049 0.5730 0.7546 1.0000\n O O31 1.0000 0.4951 0.5730 0.2546 1.0000\n O O32 1.0000 0.9951 0.4270 0.2454 1.0000\n O O33 1.0000 0.4147 0.7056 0.5939 1.0000\n O O34 1.0000 0.9147 0.2944 0.9061 1.0000\n O O35 1.0000 0.5853 0.2944 0.4061 1.0000\n O O36 1.0000 0.0853 0.7056 0.0939 1.0000\n O O37 1.0000 0.4377 0.6886 0.8476 1.0000\n O O38 1.0000 0.9377 0.3114 0.6524 1.0000\n O O39 1.0000 0.5623 0.3114 0.1524 1.0000\n O O40 1.0000 0.0623 0.6886 0.3476 1.0000\n O O41 1.0000 0.3341 0.4342 0.6337 1.0000\n O O42 1.0000 0.8341 0.5658 0.8663 1.0000\n O O43 1.0000 0.6659 0.5658 0.3663 1.0000\n O O44 1.0000 0.1659 0.4342 0.1337 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 34 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NbBi4BrO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5809\n_cell_length_b 5.6539\n_cell_length_c 29.8128\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBi4BrO8\n_chemical_formula_sum 'Nb4 Bi16 Br4 O32'\n_cell_volume 940.7147\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.9983 0.2572 0.2497 1\n Nb Nb1 1 0.4983 0.7428 0.7503 1\n Nb Nb2 1 0.4983 0.7572 0.2503 1\n Nb Nb3 1 0.9983 0.2428 0.7497 1\n Bi Bi4 1 0.9855 0.6940 0.3401 1\n Bi Bi5 1 0.4855 0.3060 0.6599 1\n Bi Bi6 1 0.4855 0.1940 0.1599 1\n Bi Bi7 1 0.9855 0.8060 0.8401 1\n Bi Bi8 1 0.9978 0.2416 0.0726 1\n Bi Bi9 1 0.4978 0.7584 0.9274 1\n Bi Bi10 1 0.4978 0.7416 0.4274 1\n Bi Bi11 1 0.9978 0.2584 0.5726 1\n Bi Bi12 1 0.0274 0.6972 0.1584 1\n Bi Bi13 1 0.5274 0.3028 0.8416 1\n Bi Bi14 1 0.5274 0.1972 0.3416 1\n Bi Bi15 1 0.0274 0.8028 0.6584 1\n Bi Bi16 1 0.0163 0.2425 0.4274 1\n Bi Bi17 1 0.5163 0.7575 0.5726 1\n Bi Bi18 1 0.5163 0.7425 0.0726 1\n Bi Bi19 1 0.0163 0.2575 0.9274 1\n Br Br20 1 0.5053 0.2500 0.5015 1\n Br Br21 1 0.0053 0.7500 0.4985 1\n Br Br22 1 0.0053 0.7500 0.9985 1\n Br Br23 1 0.5053 0.2500 0.0015 1\n O O24 1 0.7518 0.9946 0.1102 1\n O O25 1 0.2518 0.0054 0.8898 1\n O O26 1 0.2518 0.4946 0.3898 1\n O O27 1 0.7518 0.5054 0.6102 1\n O O28 1 0.2546 0.0024 0.1084 1\n O O29 1 0.7546 0.9976 0.8916 1\n O O30 1 0.7546 0.5024 0.3916 1\n O O31 1 0.2546 0.4976 0.6084 1\n O O32 1 0.7621 0.4954 0.1093 1\n O O33 1 0.2621 0.5046 0.8907 1\n O O34 1 0.2621 0.9954 0.3907 1\n O O35 1 0.7621 0.0046 0.6093 1\n O O36 1 0.2556 0.5050 0.1079 1\n O O37 1 0.7556 0.4950 0.8921 1\n O O38 1 0.7556 0.0050 0.3921 1\n O O39 1 0.2556 0.9950 0.6079 1\n O O40 1 0.3939 0.8320 0.1874 1\n O O41 1 0.8939 0.1680 0.8126 1\n O O42 1 0.8939 0.3320 0.3126 1\n O O43 1 0.3939 0.6680 0.6874 1\n O O44 1 0.6134 0.8314 0.3121 1\n O O45 1 0.1134 0.1686 0.6879 1\n O O46 1 0.1134 0.3314 0.1879 1\n O O47 1 0.6134 0.6686 0.8121 1\n O O48 1 0.2453 0.5531 0.2678 1\n O O49 1 0.7453 0.4469 0.7322 1\n O O50 1 0.7453 0.0531 0.2322 1\n O O51 1 0.2453 0.9469 0.7678 1\n O O52 1 0.7417 0.5463 0.2329 1\n O O53 1 0.2417 0.4537 0.7671 1\n O O54 1 0.2417 0.0463 0.2671 1\n O O55 1 0.7417 0.9537 0.7329 1\n", + "output": "data_image0\n_chemical_formula_structural Nb4Bi16Br4O31\n_chemical_formula_sum \"Nb4 Bi16 Br4 O31\"\n_cell_length_a 5.5809\n_cell_length_b 5.6539\n_cell_length_c 29.8128\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.9983 0.2572 0.2497 1.0000\n Nb Nb2 1.0000 0.4983 0.7428 0.7503 1.0000\n Nb Nb3 1.0000 0.4983 0.7572 0.2503 1.0000\n Nb Nb4 1.0000 0.9983 0.2428 0.7497 1.0000\n Bi Bi1 1.0000 0.9855 0.6940 0.3401 1.0000\n Bi Bi2 1.0000 0.4855 0.3060 0.6599 1.0000\n Bi Bi3 1.0000 0.4855 0.1940 0.1599 1.0000\n Bi Bi4 1.0000 0.9855 0.8060 0.8401 1.0000\n Bi Bi5 1.0000 0.9978 0.2416 0.0726 1.0000\n Bi Bi6 1.0000 0.4978 0.7584 0.9274 1.0000\n Bi Bi7 1.0000 0.4978 0.7416 0.4274 1.0000\n Bi Bi8 1.0000 0.9978 0.2584 0.5726 1.0000\n Bi Bi9 1.0000 0.0274 0.6972 0.1584 1.0000\n Bi Bi10 1.0000 0.5274 0.3028 0.8416 1.0000\n Bi Bi11 1.0000 0.5274 0.1972 0.3416 1.0000\n Bi Bi12 1.0000 0.0274 0.8028 0.6584 1.0000\n Bi Bi13 1.0000 0.0163 0.2425 0.4274 1.0000\n Bi Bi14 1.0000 0.5163 0.7575 0.5726 1.0000\n Bi Bi15 1.0000 0.5163 0.7425 0.0726 1.0000\n Bi Bi16 1.0000 0.0163 0.2575 0.9274 1.0000\n Br Br1 1.0000 0.5053 0.2500 0.5015 1.0000\n Br Br2 1.0000 0.0053 0.7501 0.4985 1.0000\n Br Br3 1.0000 0.0053 0.7500 0.9985 1.0000\n Br Br4 1.0000 0.5053 0.2501 0.0015 1.0000\n O O1 1.0000 0.7518 0.9946 0.1102 1.0000\n O O2 1.0000 0.2518 0.0054 0.8898 1.0000\n O O3 1.0000 0.2518 0.4946 0.3898 1.0000\n O O4 1.0000 0.7518 0.5054 0.6102 1.0000\n O O5 1.0000 0.2546 0.0024 0.1084 1.0000\n O O6 1.0000 0.7546 0.9976 0.8916 1.0000\n O O7 1.0000 0.7546 0.5024 0.3916 1.0000\n O O8 1.0000 0.2546 0.4976 0.6084 1.0000\n O O9 1.0000 0.7621 0.4954 0.1093 1.0000\n O O10 1.0000 0.2621 0.5046 0.8907 1.0000\n O O11 1.0000 0.7621 0.0046 0.6093 1.0000\n O O12 1.0000 0.2556 0.5050 0.1079 1.0000\n O O13 1.0000 0.7556 0.4950 0.8921 1.0000\n O O14 1.0000 0.7556 0.0050 0.3921 1.0000\n O O15 1.0000 0.2556 0.9950 0.6079 1.0000\n O O16 1.0000 0.3939 0.8320 0.1874 1.0000\n O O17 1.0000 0.8939 0.1680 0.8126 1.0000\n O O18 1.0000 0.8939 0.3320 0.3126 1.0000\n O O19 1.0000 0.3939 0.6680 0.6874 1.0000\n O O20 1.0000 0.6134 0.8314 0.3121 1.0000\n O O21 1.0000 0.1134 0.1686 0.6879 1.0000\n O O22 1.0000 0.1134 0.3314 0.1879 1.0000\n O O23 1.0000 0.6134 0.6686 0.8121 1.0000\n O O24 1.0000 0.2453 0.5531 0.2678 1.0000\n O O25 1.0000 0.7453 0.4469 0.7322 1.0000\n O O26 1.0000 0.7453 0.0531 0.2322 1.0000\n O O27 1.0000 0.2453 0.9469 0.7678 1.0000\n O O28 1.0000 0.7417 0.5463 0.2329 1.0000\n O O29 1.0000 0.2417 0.4537 0.7671 1.0000\n O O30 1.0000 0.2417 0.0463 0.2671 1.0000\n O O31 1.0000 0.7417 0.9537 0.7329 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba4CrGa2(S3F2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2427\n_cell_length_b 13.2656\n_cell_length_c 18.7177\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4CrGa2(S3F2)2\n_chemical_formula_sum 'Ba16 Cr4 Ga8 S24 F16'\n_cell_volume 1550.0580\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2687 0.7488 0.0782 1\n Ba Ba1 1 0.2313 0.2488 0.4218 1\n Ba Ba2 1 0.7313 0.2512 0.5782 1\n Ba Ba3 1 0.7687 0.7512 0.9218 1\n Ba Ba4 1 0.7313 0.2512 0.9218 1\n Ba Ba5 1 0.7687 0.7512 0.5782 1\n Ba Ba6 1 0.2687 0.7488 0.4218 1\n Ba Ba7 1 0.2313 0.2488 0.0782 1\n Ba Ba8 1 0.7564 0.0000 0.0779 1\n Ba Ba9 1 0.7436 0.5000 0.4221 1\n Ba Ba10 1 0.2436 1.0000 0.5779 1\n Ba Ba11 1 0.2564 0.5000 0.9221 1\n Ba Ba12 1 0.2436 1.0000 0.9221 1\n Ba Ba13 1 0.2564 0.5000 0.5779 1\n Ba Ba14 1 0.7564 0.0000 0.4221 1\n Ba Ba15 1 0.7436 0.5000 0.0779 1\n Cr Cr16 1 0.4973 0.1250 0.2500 1\n Cr Cr17 1 0.0027 0.6250 0.2500 1\n Cr Cr18 1 0.5027 0.8750 0.7500 1\n Cr Cr19 1 0.9973 0.3750 0.7500 1\n Ga Ga20 1 0.6547 0.7990 0.2500 1\n Ga Ga21 1 0.8453 0.2990 0.2500 1\n Ga Ga22 1 0.3453 0.2010 0.7500 1\n Ga Ga23 1 0.1547 0.7010 0.7500 1\n Ga Ga24 1 0.1517 0.9499 0.2500 1\n Ga Ga25 1 0.3483 0.4499 0.2500 1\n Ga Ga26 1 0.8483 0.0501 0.7500 1\n Ga Ga27 1 0.6517 0.5501 0.7500 1\n S S28 1 0.2835 0.0281 0.3482 1\n S S29 1 0.2165 0.5281 0.1518 1\n S S30 1 0.7165 0.9719 0.8482 1\n S S31 1 0.7835 0.4719 0.6518 1\n S S32 1 0.7165 0.9719 0.6518 1\n S S33 1 0.7835 0.4719 0.8482 1\n S S34 1 0.2835 0.0281 0.1518 1\n S S35 1 0.2165 0.5281 0.3482 1\n S S36 1 0.7887 0.7217 0.1517 1\n S S37 1 0.7113 0.2217 0.3483 1\n S S38 1 0.2113 0.2783 0.6517 1\n S S39 1 0.2887 0.7783 0.8483 1\n S S40 1 0.2113 0.2783 0.8483 1\n S S41 1 0.2887 0.7783 0.6517 1\n S S42 1 0.7887 0.7217 0.3483 1\n S S43 1 0.7113 0.2217 0.1517 1\n S S44 1 0.2841 0.7869 0.2500 1\n S S45 1 0.2159 0.2869 0.2500 1\n S S46 1 0.7159 0.2131 0.7500 1\n S S47 1 0.7841 0.7131 0.7500 1\n S S48 1 0.7814 0.9627 0.2500 1\n S S49 1 0.7186 0.4627 0.2500 1\n S S50 1 0.2186 0.0373 0.7500 1\n S S51 1 0.2814 0.5373 0.7500 1\n F F52 1 0.0133 0.8747 0.0036 1\n F F53 1 0.4867 0.3747 0.4964 1\n F F54 1 0.9867 0.1253 0.5036 1\n F F55 1 0.5133 0.6253 0.9964 1\n F F56 1 0.9867 0.1253 0.9964 1\n F F57 1 0.5133 0.6253 0.5036 1\n F F58 1 0.0133 0.8747 0.4964 1\n F F59 1 0.4867 0.3747 0.0036 1\n F F60 1 0.0108 0.6254 0.9983 1\n F F61 1 0.4892 0.1254 0.5017 1\n F F62 1 0.9892 0.3746 0.4983 1\n F F63 1 0.5108 0.8746 0.0017 1\n F F64 1 0.9892 0.3746 0.0017 1\n F F65 1 0.5108 0.8746 0.4983 1\n F F66 1 0.0108 0.6254 0.5017 1\n F F67 1 0.4892 0.1254 0.9983 1\n", + "output": "data_image0\n_chemical_formula_structural Ba16Cr4Ga7S24F16\n_chemical_formula_sum \"Ba16 Cr4 Ga7 S24 F16\"\n_cell_length_a 6.2427\n_cell_length_b 13.2656\n_cell_length_c 18.7177\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2687 0.7488 0.0782 1.0000\n Ba Ba2 1.0000 0.2313 0.2488 0.4218 1.0000\n Ba Ba3 1.0000 0.7313 0.2512 0.5782 1.0000\n Ba Ba4 1.0000 0.7687 0.7512 0.9218 1.0000\n Ba Ba5 1.0000 0.7313 0.2512 0.9218 1.0000\n Ba Ba6 1.0000 0.7687 0.7512 0.5782 1.0000\n Ba Ba7 1.0000 0.2687 0.7488 0.4218 1.0000\n Ba Ba8 1.0000 0.2313 0.2488 0.0782 1.0000\n Ba Ba9 1.0000 0.7564 8e-06 0.0779 1.0000\n Ba Ba10 1.0000 0.7436 0.5000 0.4221 1.0000\n Ba Ba11 1.0000 0.2436 1.0000 0.5779 1.0000\n Ba Ba12 1.0000 0.2564 0.5000 0.9221 1.0000\n Ba Ba13 1.0000 0.2436 1.0000 0.9221 1.0000\n Ba Ba14 1.0000 0.2564 0.5000 0.5779 1.0000\n Ba Ba15 1.0000 0.7564 8e-06 0.4221 1.0000\n Ba Ba16 1.0000 0.7436 0.5000 0.0779 1.0000\n Cr Cr1 1.0000 0.4973 0.1250 0.2500 1.0000\n Cr Cr2 1.0000 0.0027 0.6250 0.2500 1.0000\n Cr Cr3 1.0000 0.5027 0.8750 0.7500 1.0000\n Cr Cr4 1.0000 0.9973 0.3750 0.7500 1.0000\n Ga Ga1 1.0000 0.6547 0.7990 0.2500 1.0000\n Ga Ga2 1.0000 0.3453 0.2010 0.7500 1.0000\n Ga Ga3 1.0000 0.1547 0.7010 0.7500 1.0000\n Ga Ga4 1.0000 0.1517 0.9499 0.2500 1.0000\n Ga Ga5 1.0000 0.3483 0.4499 0.2500 1.0000\n Ga Ga6 1.0000 0.8483 0.0501 0.7500 1.0000\n Ga Ga7 1.0000 0.6517 0.5501 0.7500 1.0000\n S S1 1.0000 0.2835 0.0281 0.3482 1.0000\n S S2 1.0000 0.2165 0.5281 0.1518 1.0000\n S S3 1.0000 0.7165 0.9719 0.8482 1.0000\n S S4 1.0000 0.7835 0.4719 0.6518 1.0000\n S S5 1.0000 0.7165 0.9719 0.6518 1.0000\n S S6 1.0000 0.7835 0.4719 0.8482 1.0000\n S S7 1.0000 0.2835 0.0281 0.1518 1.0000\n S S8 1.0000 0.2165 0.5281 0.3482 1.0000\n S S9 1.0000 0.7887 0.7217 0.1517 1.0000\n S S10 1.0000 0.7113 0.2217 0.3483 1.0000\n S S11 1.0000 0.2113 0.2783 0.6517 1.0000\n S S12 1.0000 0.2887 0.7783 0.8483 1.0000\n S S13 1.0000 0.2113 0.2783 0.8483 1.0000\n S S14 1.0000 0.2887 0.7783 0.6517 1.0000\n S S15 1.0000 0.7887 0.7217 0.3483 1.0000\n S S16 1.0000 0.7113 0.2217 0.1517 1.0000\n S S17 1.0000 0.2841 0.7869 0.2500 1.0000\n S S18 1.0000 0.2159 0.2869 0.2500 1.0000\n S S19 1.0000 0.7159 0.2131 0.7500 1.0000\n S S20 1.0000 0.7841 0.7131 0.7500 1.0000\n S S21 1.0000 0.7814 0.9627 0.2500 1.0000\n S S22 1.0000 0.7186 0.4627 0.2500 1.0000\n S S23 1.0000 0.2186 0.0373 0.7500 1.0000\n S S24 1.0000 0.2814 0.5373 0.7500 1.0000\n F F1 1.0000 0.0133 0.8747 0.0036 1.0000\n F F2 1.0000 0.4867 0.3747 0.4964 1.0000\n F F3 1.0000 0.9867 0.1253 0.5036 1.0000\n F F4 1.0000 0.5133 0.6253 0.9964 1.0000\n F F5 1.0000 0.9867 0.1253 0.9964 1.0000\n F F6 1.0000 0.5133 0.6253 0.5036 1.0000\n F F7 1.0000 0.0133 0.8747 0.4964 1.0000\n F F8 1.0000 0.4867 0.3747 0.0036 1.0000\n F F9 1.0000 0.0108 0.6254 0.9983 1.0000\n F F10 1.0000 0.4892 0.1254 0.5017 1.0000\n F F11 1.0000 0.9892 0.3746 0.4983 1.0000\n F F12 1.0000 0.5108 0.8746 0.0017 1.0000\n F F13 1.0000 0.9892 0.3746 0.0017 1.0000\n F F14 1.0000 0.5108 0.8746 0.4983 1.0000\n F F15 1.0000 0.0108 0.6254 0.5017 1.0000\n F F16 1.0000 0.4892 0.1254 0.9983 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb4Mo5(PO11)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4418\n_cell_length_b 10.4418\n_cell_length_c 17.4450\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 143.5165\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4Mo5(PO11)2\n_chemical_formula_sum 'Rb8 Mo10 P4 O44'\n_cell_volume 1130.9420\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0377 0.0377 -0.0000 1\n Rb Rb1 1 0.9623 0.9623 0.5000 1\n Rb Rb2 1 0.7047 0.2297 0.5987 1\n Rb Rb3 1 0.2297 0.7047 0.4013 1\n Rb Rb4 1 0.2953 0.7703 0.0987 1\n Rb Rb5 1 0.7703 0.2953 0.9013 1\n Rb Rb6 1 0.0829 0.9171 0.7500 1\n Rb Rb7 1 0.9171 0.0829 0.2500 1\n Mo Mo8 1 0.2924 0.5723 0.5924 1\n Mo Mo9 1 0.5723 0.2924 0.4076 1\n Mo Mo10 1 0.7076 0.4277 0.0924 1\n Mo Mo11 1 0.4277 0.7076 0.9076 1\n Mo Mo12 1 0.2625 0.7375 0.7500 1\n Mo Mo13 1 0.7375 0.2625 0.2500 1\n Mo Mo14 1 0.5207 0.4725 0.8569 1\n Mo Mo15 1 0.4725 0.5207 0.1431 1\n Mo Mo16 1 0.4793 0.5275 0.3569 1\n Mo Mo17 1 0.5275 0.4793 0.6431 1\n P P18 1 0.6892 0.8722 0.7340 1\n P P19 1 0.8722 0.6892 0.2660 1\n P P20 1 0.3108 0.1278 0.2340 1\n P P21 1 0.1278 0.3108 0.7660 1\n O O22 1 0.7725 0.8325 0.6850 1\n O O23 1 0.8325 0.7725 0.3150 1\n O O24 1 0.2275 0.1675 0.1850 1\n O O25 1 0.1675 0.2275 0.8150 1\n O O26 1 0.6118 0.7606 0.8118 1\n O O27 1 0.7606 0.6118 0.1882 1\n O O28 1 0.3882 0.2394 0.3118 1\n O O29 1 0.2394 0.3882 0.6882 1\n O O30 1 0.8762 0.1238 0.7500 1\n O O31 1 0.1238 0.8762 0.2500 1\n O O32 1 0.5203 0.8181 0.6937 1\n O O33 1 0.8181 0.5203 0.3063 1\n O O34 1 0.4797 0.1819 0.1937 1\n O O35 1 0.1819 0.4797 0.8063 1\n O O36 1 0.4833 0.5845 0.5746 1\n O O37 1 0.5845 0.4833 0.4254 1\n O O38 1 0.5167 0.4155 0.0746 1\n O O39 1 0.4155 0.5167 0.9254 1\n O O40 1 0.0748 0.3560 0.5379 1\n O O41 1 0.3560 0.0748 0.4621 1\n O O42 1 0.9252 0.6440 0.0379 1\n O O43 1 0.6440 0.9252 0.9621 1\n O O44 1 0.4219 0.7926 0.5406 1\n O O45 1 0.7926 0.4219 0.4594 1\n O O46 1 0.5781 0.2074 0.0406 1\n O O47 1 0.2074 0.5781 0.9594 1\n O O48 1 0.4477 0.8664 0.8367 1\n O O49 1 0.8664 0.4477 0.1633 1\n O O50 1 0.5523 0.1336 0.3367 1\n O O51 1 0.1336 0.5523 0.6633 1\n O O52 1 0.3839 0.9668 0.7103 1\n O O53 1 0.9668 0.3839 0.2897 1\n O O54 1 0.6161 0.0332 0.2103 1\n O O55 1 0.0332 0.6161 0.7897 1\n O O56 1 0.4154 0.2490 0.8922 1\n O O57 1 0.2490 0.4154 0.1078 1\n O O58 1 0.5846 0.7510 0.3922 1\n O O59 1 0.7510 0.5846 0.6078 1\n O O60 1 0.5447 0.4553 0.7500 1\n O O61 1 0.4553 0.5447 0.2500 1\n O O62 1 0.7856 0.6781 0.8831 1\n O O63 1 0.6781 0.7856 0.1169 1\n O O64 1 0.2144 0.3219 0.3831 1\n O O65 1 0.3219 0.2144 0.6169 1\n", + "output": "data_image0\n_chemical_formula_structural Rb7Mo10P4O44\n_chemical_formula_sum \"Rb7 Mo10 P4 O44\"\n_cell_length_a 10.4418\n_cell_length_b 10.4418\n_cell_length_c 17.4450\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 143.5165\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0377 0.0377 0.0000 1.0000\n Rb Rb2 1.0000 0.7047 0.2297 0.5987 1.0000\n Rb Rb3 1.0000 0.2297 0.7047 0.4013 1.0000\n Rb Rb4 1.0000 0.2953 0.7703 0.0987 1.0000\n Rb Rb5 1.0000 0.7703 0.2953 0.9013 1.0000\n Rb Rb6 1.0000 0.0829 0.9171 0.7500 1.0000\n Rb Rb7 1.0000 0.9171 0.0829 0.2500 1.0000\n Mo Mo1 1.0000 0.2924 0.5723 0.5924 1.0000\n Mo Mo2 1.0000 0.5723 0.2924 0.4076 1.0000\n Mo Mo3 1.0000 0.7076 0.4277 0.0924 1.0000\n Mo Mo4 1.0000 0.4277 0.7076 0.9076 1.0000\n Mo Mo5 1.0000 0.2625 0.7375 0.7500 1.0000\n Mo Mo6 1.0000 0.7375 0.2625 0.2500 1.0000\n Mo Mo7 1.0000 0.5207 0.4725 0.8569 1.0000\n Mo Mo8 1.0000 0.4725 0.5207 0.1431 1.0000\n Mo Mo9 1.0000 0.4793 0.5275 0.3569 1.0000\n Mo Mo10 1.0000 0.5275 0.4793 0.6431 1.0000\n P P1 1.0000 0.6892 0.8722 0.7340 1.0000\n P P2 1.0000 0.8722 0.6892 0.2660 1.0000\n P P3 1.0000 0.3108 0.1278 0.2340 1.0000\n P P4 1.0000 0.1278 0.3108 0.7660 1.0000\n O O1 1.0000 0.7725 0.8325 0.6850 1.0000\n O O2 1.0000 0.8325 0.7725 0.3150 1.0000\n O O3 1.0000 0.2275 0.1675 0.1850 1.0000\n O O4 1.0000 0.1675 0.2275 0.8150 1.0000\n O O5 1.0000 0.6118 0.7606 0.8118 1.0000\n O O6 1.0000 0.7606 0.6118 0.1882 1.0000\n O O7 1.0000 0.3882 0.2394 0.3118 1.0000\n O O8 1.0000 0.2394 0.3882 0.6882 1.0000\n O O9 1.0000 0.8762 0.1238 0.7500 1.0000\n O O10 1.0000 0.1238 0.8762 0.2500 1.0000\n O O11 1.0000 0.5203 0.8181 0.6937 1.0000\n O O12 1.0000 0.8181 0.5203 0.3063 1.0000\n O O13 1.0000 0.4797 0.1819 0.1937 1.0000\n O O14 1.0000 0.1819 0.4797 0.8063 1.0000\n O O15 1.0000 0.4833 0.5845 0.5746 1.0000\n O O16 1.0000 0.5845 0.4833 0.4254 1.0000\n O O17 1.0000 0.5167 0.4155 0.0746 1.0000\n O O18 1.0000 0.4155 0.5167 0.9254 1.0000\n O O19 1.0000 0.0748 0.3560 0.5379 1.0000\n O O20 1.0000 0.3560 0.0748 0.4621 1.0000\n O O21 1.0000 0.9252 0.6440 0.0379 1.0000\n O O22 1.0000 0.6440 0.9252 0.9621 1.0000\n O O23 1.0000 0.4219 0.7926 0.5406 1.0000\n O O24 1.0000 0.7926 0.4219 0.4594 1.0000\n O O25 1.0000 0.5781 0.2074 0.0406 1.0000\n O O26 1.0000 0.2074 0.5781 0.9594 1.0000\n O O27 1.0000 0.4477 0.8664 0.8367 1.0000\n O O28 1.0000 0.8664 0.4477 0.1633 1.0000\n O O29 1.0000 0.5523 0.1336 0.3367 1.0000\n O O30 1.0000 0.1336 0.5523 0.6633 1.0000\n O O31 1.0000 0.3839 0.9668 0.7103 1.0000\n O O32 1.0000 0.9668 0.3839 0.2897 1.0000\n O O33 1.0000 0.6161 0.0332 0.2103 1.0000\n O O34 1.0000 0.0332 0.6161 0.7897 1.0000\n O O35 1.0000 0.4154 0.2490 0.8922 1.0000\n O O36 1.0000 0.2490 0.4154 0.1078 1.0000\n O O37 1.0000 0.5846 0.7510 0.3922 1.0000\n O O38 1.0000 0.7510 0.5846 0.6078 1.0000\n O O39 1.0000 0.5447 0.4553 0.7500 1.0000\n O O40 1.0000 0.4553 0.5447 0.2500 1.0000\n O O41 1.0000 0.7856 0.6781 0.8831 1.0000\n O O42 1.0000 0.6781 0.7856 0.1169 1.0000\n O O43 1.0000 0.2144 0.3219 0.3831 1.0000\n O O44 1.0000 0.3219 0.2144 0.6169 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AlH10C3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9618\n_cell_length_b 10.7392\n_cell_length_c 10.3756\n_cell_angle_alpha 90.0000\n_cell_angle_beta 100.9864\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlH10C3N\n_chemical_formula_sum 'Al4 H40 C12 N4'\n_cell_volume 652.1191\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.2230 0.5514 0.5232 1\n Al Al1 1 0.7230 0.9486 0.0232 1\n Al Al2 1 0.7770 0.4486 0.4768 1\n Al Al3 1 0.2770 0.0514 0.9768 1\n H H4 1 0.4296 0.4689 0.6037 1\n H H5 1 0.9296 0.0311 0.1037 1\n H H6 1 0.5704 0.5311 0.3963 1\n H H7 1 0.0704 0.9689 0.8963 1\n H H8 1 0.2551 0.6949 0.4877 1\n H H9 1 0.7551 0.8051 0.9877 1\n H H10 1 0.7449 0.3051 0.5123 1\n H H11 1 0.2449 0.1949 0.0123 1\n H H12 1 0.1975 0.2853 0.4439 1\n H H13 1 0.6975 0.2147 0.9439 1\n H H14 1 0.8025 0.7147 0.5561 1\n H H15 1 0.3025 0.7853 0.0561 1\n H H16 1 0.2641 0.3451 0.2953 1\n H H17 1 0.7641 0.1549 0.7953 1\n H H18 1 0.7359 0.6549 0.7047 1\n H H19 1 0.2359 0.8451 0.2047 1\n H H20 1 0.9957 0.2727 0.2948 1\n H H21 1 0.4957 0.2273 0.7948 1\n H H22 1 0.0043 0.7273 0.7052 1\n H H23 1 0.5043 0.7727 0.2052 1\n H H24 1 0.1389 0.5473 0.2195 1\n H H25 1 0.6389 0.9527 0.7195 1\n H H26 1 0.8611 0.4527 0.7805 1\n H H27 1 0.3611 0.0473 0.2805 1\n H H28 1 0.9132 0.6212 0.2787 1\n H H29 1 0.4132 0.8788 0.7787 1\n H H30 1 0.0868 0.3788 0.7213 1\n H H31 1 0.5868 0.1212 0.2213 1\n H H32 1 0.7683 0.5383 0.0626 1\n H H33 1 0.2683 0.9617 0.5626 1\n H H34 1 0.2317 0.4617 0.9374 1\n H H35 1 0.7317 0.0383 0.4374 1\n H H36 1 0.6442 0.4479 0.1748 1\n H H37 1 0.1442 0.0521 0.6748 1\n H H38 1 0.3558 0.5521 0.8252 1\n H H39 1 0.8558 0.9479 0.3252 1\n H H40 1 0.8722 0.3861 0.1055 1\n H H41 1 0.3722 0.1139 0.6055 1\n H H42 1 0.1278 0.6139 0.8945 1\n H H43 1 0.6278 0.8861 0.3945 1\n C C44 1 0.1270 0.3333 0.3521 1\n C C45 1 0.6270 0.1667 0.8521 1\n C C46 1 0.8730 0.6667 0.6479 1\n C C47 1 0.3730 0.8333 0.1479 1\n C C48 1 0.9783 0.5301 0.2546 1\n C C49 1 0.4783 0.9699 0.7546 1\n C C50 1 0.0217 0.4699 0.7454 1\n C C51 1 0.5217 0.0301 0.2454 1\n C C52 1 0.8059 0.4708 0.1440 1\n C C53 1 0.3059 0.0292 0.6440 1\n C C54 1 0.1941 0.5292 0.8560 1\n C C55 1 0.6941 0.9708 0.3560 1\n N N56 1 0.0334 0.4565 0.3788 1\n N N57 1 0.5334 0.0435 0.8788 1\n N N58 1 0.9666 0.5435 0.6212 1\n N N59 1 0.4666 0.9565 0.1212 1\n", + "output": "data_image0\n_chemical_formula_structural Al4H39C12N4\n_chemical_formula_sum \"Al4 H39 C12 N4\"\n_cell_length_a 5.9618\n_cell_length_b 10.7392\n_cell_length_c 10.3756\n_cell_angle_alpha 90.0000\n_cell_angle_beta 100.9864\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.2230 0.5514 0.5232 1.0000\n Al Al2 1.0000 0.7230 0.9486 0.0232 1.0000\n Al Al3 1.0000 0.7770 0.4486 0.4768 1.0000\n Al Al4 1.0000 0.2770 0.0514 0.9768 1.0000\n H H1 1.0000 0.4296 0.4689 0.6037 1.0000\n H H2 1.0000 0.9296 0.0311 0.1037 1.0000\n H H3 1.0000 0.5704 0.5311 0.3963 1.0000\n H H4 1.0000 0.0704 0.9689 0.8963 1.0000\n H H5 1.0000 0.2551 0.6949 0.4877 1.0000\n H H6 1.0000 0.7551 0.8051 0.9877 1.0000\n H H7 1.0000 0.7449 0.3051 0.5123 1.0000\n H H8 1.0000 0.2449 0.1949 0.0123 1.0000\n H H9 1.0000 0.1975 0.2853 0.4439 1.0000\n H H10 1.0000 0.6975 0.2147 0.9439 1.0000\n H H11 1.0000 0.8025 0.7147 0.5561 1.0000\n H H12 1.0000 0.3025 0.7853 0.0561 1.0000\n H H13 1.0000 0.2641 0.3451 0.2953 1.0000\n H H14 1.0000 0.7641 0.1549 0.7953 1.0000\n H H15 1.0000 0.7359 0.6549 0.7047 1.0000\n H H16 1.0000 0.2359 0.8451 0.2047 1.0000\n H H17 1.0000 0.9957 0.2727 0.2948 1.0000\n H H18 1.0000 0.4957 0.2273 0.7948 1.0000\n H H19 1.0000 0.0043 0.7273 0.7052 1.0000\n H H20 1.0000 0.5043 0.7727 0.2052 1.0000\n H H21 1.0000 0.1389 0.5473 0.2195 1.0000\n H H22 1.0000 0.6389 0.9527 0.7195 1.0000\n H H23 1.0000 0.8611 0.4527 0.7805 1.0000\n H H24 1.0000 0.3611 0.0473 0.2805 1.0000\n H H25 1.0000 0.9132 0.6212 0.2787 1.0000\n H H26 1.0000 0.4132 0.8788 0.7787 1.0000\n H H27 1.0000 0.0868 0.3788 0.7213 1.0000\n H H28 1.0000 0.7683 0.5383 0.0626 1.0000\n H H29 1.0000 0.2683 0.9617 0.5626 1.0000\n H H30 1.0000 0.2317 0.4617 0.9374 1.0000\n H H31 1.0000 0.7317 0.0383 0.4374 1.0000\n H H32 1.0000 0.6442 0.4479 0.1748 1.0000\n H H33 1.0000 0.1442 0.0521 0.6748 1.0000\n H H34 1.0000 0.3558 0.5521 0.8252 1.0000\n H H35 1.0000 0.8558 0.9479 0.3252 1.0000\n H H36 1.0000 0.8722 0.3861 0.1055 1.0000\n H H37 1.0000 0.3722 0.1139 0.6055 1.0000\n H H38 1.0000 0.1278 0.6139 0.8945 1.0000\n H H39 1.0000 0.6278 0.8861 0.3945 1.0000\n C C1 1.0000 0.1270 0.3333 0.3521 1.0000\n C C2 1.0000 0.6270 0.1667 0.8521 1.0000\n C C3 1.0000 0.8730 0.6667 0.6479 1.0000\n C C4 1.0000 0.3730 0.8333 0.1479 1.0000\n C C5 1.0000 0.9783 0.5301 0.2546 1.0000\n C C6 1.0000 0.4783 0.9699 0.7546 1.0000\n C C7 1.0000 0.0217 0.4699 0.7454 1.0000\n C C8 1.0000 0.5217 0.0301 0.2454 1.0000\n C C9 1.0000 0.8059 0.4708 0.1440 1.0000\n C C10 1.0000 0.3059 0.0292 0.6440 1.0000\n C C11 1.0000 0.1941 0.5292 0.8560 1.0000\n C C12 1.0000 0.6941 0.9708 0.3560 1.0000\n N N1 1.0000 0.0334 0.4565 0.3788 1.0000\n N N2 1.0000 0.5334 0.0435 0.8788 1.0000\n N N3 1.0000 0.9666 0.5435 0.6212 1.0000\n N N4 1.0000 0.4666 0.9565 0.1212 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaGaBP2H3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7127\n_cell_length_b 6.7127\n_cell_length_c 9.2101\n_cell_angle_alpha 69.4027\n_cell_angle_beta 69.4027\n_cell_angle_gamma 75.6993\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGaBP2H3O10\n_chemical_formula_sum 'Na2 Ga2 B2 P4 H6 O20'\n_cell_volume 360.0360\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1303 0.8697 0.2500 1\n Na Na1 1 0.8697 0.1303 0.7500 1\n Ga Ga2 1 0.0000 0.5000 0.0000 1\n Ga Ga3 1 0.5000 0.0000 0.5000 1\n B B4 1 0.4670 0.5330 0.7500 1\n B B5 1 0.5330 0.4670 0.2500 1\n P P6 1 0.2909 0.1623 0.8204 1\n P P7 1 0.8377 0.7091 0.6796 1\n P P8 1 0.7091 0.8377 0.1796 1\n P P9 1 0.1623 0.2909 0.3204 1\n H H10 1 0.5000 0.0000 0.0000 1\n H H11 1 0.0000 0.5000 0.5000 1\n H H12 1 0.3202 0.6964 0.9250 1\n H H13 1 0.3036 0.6798 0.5750 1\n H H14 1 0.6798 0.3036 0.0750 1\n H H15 1 0.6964 0.3202 0.4250 1\n O O16 1 0.0834 0.2734 0.1891 1\n O O17 1 0.7266 0.9166 0.3109 1\n O O18 1 0.9166 0.7266 0.8109 1\n O O19 1 0.2734 0.0834 0.6891 1\n O O20 1 0.4680 0.3154 0.7474 1\n O O21 1 0.6846 0.5320 0.7526 1\n O O22 1 0.5320 0.6846 0.2526 1\n O O23 1 0.3154 0.4680 0.2474 1\n O O24 1 0.3047 0.5715 0.8997 1\n O O25 1 0.4285 0.6953 0.6003 1\n O O26 1 0.6953 0.4285 0.1003 1\n O O27 1 0.5715 0.3047 0.3997 1\n O O28 1 0.3622 0.9704 0.9558 1\n O O29 1 0.0296 0.6378 0.5442 1\n O O30 1 0.6378 0.0296 0.0442 1\n O O31 1 0.9704 0.3622 0.4558 1\n O O32 1 0.0684 0.2833 0.8878 1\n O O33 1 0.7167 0.9316 0.6122 1\n O O34 1 0.9316 0.7167 0.1122 1\n O O35 1 0.2833 0.0684 0.3878 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Ga2B2P4H6O19\n_chemical_formula_sum \"Na2 Ga2 B2 P4 H6 O19\"\n_cell_length_a 6.7127\n_cell_length_b 6.7127\n_cell_length_c 9.2101\n_cell_angle_alpha 69.4027\n_cell_angle_beta 69.4027\n_cell_angle_gamma 75.6993\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1303 0.8697 0.2500 1.0000\n Na Na2 1.0000 0.8697 0.1303 0.7500 1.0000\n Ga Ga1 1.0000 0.0000 0.5000 0.0000 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.5000 1.0000\n B B1 1.0000 0.4670 0.5330 0.7500 1.0000\n B B2 1.0000 0.5330 0.4670 0.2500 1.0000\n P P1 1.0000 0.2909 0.1623 0.8204 1.0000\n P P2 1.0000 0.8377 0.7091 0.6796 1.0000\n P P3 1.0000 0.7091 0.8377 0.1796 1.0000\n P P4 1.0000 0.1623 0.2909 0.3204 1.0000\n H H1 1.0000 0.5000 0.0000 0.0000 1.0000\n H H2 1.0000 0.0000 0.5000 0.5000 1.0000\n H H3 1.0000 0.3202 0.6964 0.9250 1.0000\n H H4 1.0000 0.3036 0.6798 0.5750 1.0000\n H H5 1.0000 0.6798 0.3036 0.0750 1.0000\n H H6 1.0000 0.6964 0.3202 0.4250 1.0000\n O O1 1.0000 0.0834 0.2734 0.1891 1.0000\n O O2 1.0000 0.7266 0.9166 0.3109 1.0000\n O O3 1.0000 0.9166 0.7266 0.8109 1.0000\n O O4 1.0000 0.2734 0.0834 0.6891 1.0000\n O O5 1.0000 0.4680 0.3154 0.7474 1.0000\n O O6 1.0000 0.6846 0.5320 0.7526 1.0000\n O O7 1.0000 0.5320 0.6846 0.2526 1.0000\n O O8 1.0000 0.3154 0.4680 0.2474 1.0000\n O O9 1.0000 0.3047 0.5715 0.8997 1.0000\n O O10 1.0000 0.4285 0.6953 0.6003 1.0000\n O O11 1.0000 0.5715 0.3047 0.3997 1.0000\n O O12 1.0000 0.3622 0.9704 0.9558 1.0000\n O O13 1.0000 0.0296 0.6378 0.5442 1.0000\n O O14 1.0000 0.6378 0.0296 0.0442 1.0000\n O O15 1.0000 0.9704 0.3622 0.4558 1.0000\n O O16 1.0000 0.0684 0.2834 0.8878 1.0000\n O O17 1.0000 0.7166 0.9316 0.6122 1.0000\n O O18 1.0000 0.9316 0.7167 0.1122 1.0000\n O O19 1.0000 0.2833 0.0684 0.3878 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na12(CuO2)7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6423\n_cell_length_b 10.6423\n_cell_length_c 5.6352\n_cell_angle_alpha 81.8978\n_cell_angle_beta 81.8933\n_cell_angle_gamma 134.7024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na12(CuO2)7\n_chemical_formula_sum 'Na12 Cu7 O14'\n_cell_volume 422.1420\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1623 0.6179 0.3834 1\n Na Na1 1 0.6178 0.1622 0.3835 1\n Na Na2 1 0.7673 0.4645 0.6117 1\n Na Na3 1 0.4645 0.7673 0.6117 1\n Na Na4 1 0.6243 0.6243 0.6185 1\n Na Na5 1 0.3043 0.4542 0.3890 1\n Na Na6 1 0.4542 0.3043 0.3890 1\n Na Na7 1 0.2486 0.8881 0.6408 1\n Na Na8 1 0.8882 0.2488 0.6408 1\n Na Na9 1 0.0274 0.8604 0.3350 1\n Na Na10 1 0.8604 0.0275 0.3351 1\n Na Na11 1 0.0562 0.0562 0.6712 1\n Cu Cu12 1 0.4601 0.0333 0.9964 1\n Cu Cu13 1 0.0333 0.4601 0.9964 1\n Cu Cu14 1 0.3349 0.1928 0.9716 1\n Cu Cu15 1 0.1928 0.3349 0.9716 1\n Cu Cu16 1 0.8810 0.5948 0.0239 1\n Cu Cu17 1 0.5949 0.8811 0.0239 1\n Cu Cu18 1 0.7387 0.7387 0.0336 1\n O O19 1 0.5696 -0.0004 0.7711 1\n O O20 1 -0.0004 0.5695 0.7711 1\n O O21 1 0.4654 0.9069 0.2519 1\n O O22 1 0.9069 0.4653 0.2519 1\n O O23 1 0.4584 0.1624 0.7387 1\n O O24 1 0.1624 0.4584 0.7387 1\n O O25 1 0.3209 0.3209 0.7239 1\n O O26 1 0.8801 0.7362 0.7737 1\n O O27 1 0.7362 0.8800 0.7737 1\n O O28 1 0.3522 0.0670 0.2270 1\n O O29 1 0.0670 0.3522 0.2270 1\n O O30 1 0.1857 0.1857 0.2299 1\n O O31 1 0.7558 0.6085 0.2770 1\n O O32 1 0.6085 0.7559 0.2770 1\n", + "output": "data_image0\n_chemical_formula_structural Na12Cu7O13\n_chemical_formula_sum \"Na12 Cu7 O13\"\n_cell_length_a 10.6423\n_cell_length_b 10.6423\n_cell_length_c 5.6352\n_cell_angle_alpha 81.8978\n_cell_angle_beta 81.8933\n_cell_angle_gamma 134.7024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1623 0.6179 0.3834 1.0000\n Na Na2 1.0000 0.6178 0.1622 0.3835 1.0000\n Na Na3 1.0000 0.7673 0.4645 0.6117 1.0000\n Na Na4 1.0000 0.4645 0.7673 0.6117 1.0000\n Na Na5 1.0000 0.6243 0.6243 0.6185 1.0000\n Na Na6 1.0000 0.3043 0.4542 0.3890 1.0000\n Na Na7 1.0000 0.4542 0.3043 0.3890 1.0000\n Na Na8 1.0000 0.2486 0.8881 0.6408 1.0000\n Na Na9 1.0000 0.8882 0.2488 0.6408 1.0000\n Na Na10 1.0000 0.0274 0.8604 0.3350 1.0000\n Na Na11 1.0000 0.8604 0.0275 0.3351 1.0000\n Na Na12 1.0000 0.0562 0.0562 0.6712 1.0000\n Cu Cu1 1.0000 0.4601 0.0333 0.9964 1.0000\n Cu Cu2 1.0000 0.0333 0.4601 0.9964 1.0000\n Cu Cu3 1.0000 0.3349 0.1928 0.9716 1.0000\n Cu Cu4 1.0000 0.1928 0.3349 0.9716 1.0000\n Cu Cu5 1.0000 0.8810 0.5948 0.0239 1.0000\n Cu Cu6 1.0000 0.5949 0.8811 0.0239 1.0000\n Cu Cu7 1.0000 0.7387 0.7387 0.0336 1.0000\n O O1 1.0000 0.5696 0.9996 0.7711 1.0000\n O O2 1.0000 0.9996 0.5695 0.7711 1.0000\n O O3 1.0000 0.4654 0.9069 0.2519 1.0000\n O O4 1.0000 0.9069 0.4653 0.2519 1.0000\n O O5 1.0000 0.4584 0.1624 0.7387 1.0000\n O O6 1.0000 0.1624 0.4584 0.7387 1.0000\n O O7 1.0000 0.3209 0.3209 0.7239 1.0000\n O O8 1.0000 0.8801 0.7362 0.7737 1.0000\n O O9 1.0000 0.3522 0.0670 0.2270 1.0000\n O O10 1.0000 0.0670 0.3522 0.2270 1.0000\n O O11 1.0000 0.1857 0.1857 0.2299 1.0000\n O O12 1.0000 0.7558 0.6085 0.2770 1.0000\n O O13 1.0000 0.6085 0.7559 0.2770 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ThUP4H4(CO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.3497\n_cell_length_b 5.7490\n_cell_length_c 7.3754\n_cell_angle_alpha 76.3731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThUP4H4(CO8)2\n_chemical_formula_sum 'Th2 U2 P8 H8 C4 O32'\n_cell_volume 838.5518\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.2500 0.6849 0.3972 1\n Th Th1 1 0.7500 0.3151 0.6028 1\n U U2 1 0.5000 0.5000 0.0000 1\n U U3 1 0.0000 0.5000 0.0000 1\n P P4 1 0.3643 0.1936 0.2797 1\n P P5 1 0.8643 0.8064 0.7203 1\n P P6 1 0.6357 0.8064 0.7203 1\n P P7 1 0.1357 0.1936 0.2797 1\n P P8 1 0.3748 0.9034 0.6883 1\n P P9 1 0.8748 0.0966 0.3117 1\n P P10 1 0.6252 0.0966 0.3117 1\n P P11 1 0.1252 0.9034 0.6883 1\n H H12 1 0.4496 0.9520 0.4336 1\n H H13 1 0.9496 0.0480 0.5664 1\n H H14 1 0.5504 0.0480 0.5664 1\n H H15 1 0.0504 0.9520 0.4336 1\n H H16 1 0.4443 0.2213 0.5154 1\n H H17 1 0.9443 0.7787 0.4846 1\n H H18 1 0.5557 0.7787 0.4846 1\n H H19 1 0.0557 0.2213 0.5154 1\n C C20 1 0.4157 0.0754 0.4805 1\n C C21 1 0.9157 0.9246 0.5195 1\n C C22 1 0.5843 0.9246 0.5195 1\n C C23 1 0.0843 0.0754 0.4805 1\n O O24 1 0.3249 0.4051 0.3246 1\n O O25 1 0.8249 0.5949 0.6754 1\n O O26 1 0.6751 0.5949 0.6754 1\n O O27 1 0.1751 0.4051 0.3246 1\n O O28 1 0.4102 0.2825 0.1125 1\n O O29 1 0.9102 0.7175 0.8875 1\n O O30 1 0.5898 0.7175 0.8875 1\n O O31 1 0.0898 0.2825 0.1125 1\n O O32 1 0.3197 0.9915 0.2515 1\n O O33 1 0.8197 0.0085 0.7485 1\n O O34 1 0.6803 0.0085 0.7485 1\n O O35 1 0.1803 0.9915 0.2515 1\n O O36 1 0.4300 0.7794 0.8178 1\n O O37 1 0.9301 0.2206 0.1822 1\n O O38 1 0.5699 0.2206 0.1822 1\n O O39 1 0.0699 0.7794 0.8178 1\n O O40 1 0.3351 0.0683 0.7883 1\n O O41 1 0.8351 0.9317 0.2117 1\n O O42 1 0.6649 0.9317 0.2117 1\n O O43 1 0.1649 0.0683 0.7883 1\n O O44 1 0.3269 0.7281 0.6298 1\n O O45 1 0.8269 0.2719 0.3702 1\n O O46 1 0.6731 0.2719 0.3702 1\n O O47 1 0.1731 0.7281 0.6298 1\n O O48 1 0.4942 0.6453 0.1931 1\n O O49 1 0.9942 0.3547 0.8069 1\n O O50 1 0.5058 0.3547 0.8069 1\n O O51 1 0.0058 0.6453 0.1931 1\n O O52 1 0.2500 0.2645 0.6369 1\n O O53 1 0.7500 0.7355 0.3631 1\n O O54 1 0.2500 0.5866 0.0864 1\n O O55 1 0.7500 0.4134 0.9136 1\n", + "output": "data_image0\n_chemical_formula_structural Th2U2P8H8C3O32\n_chemical_formula_sum \"Th2 U2 P8 H8 C3 O32\"\n_cell_length_a 20.3497\n_cell_length_b 5.7490\n_cell_length_c 7.3754\n_cell_angle_alpha 76.3731\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.2500 0.6849 0.3972 1.0000\n Th Th2 1.0000 0.7500 0.3151 0.6028 1.0000\n U U1 1.0000 0.5000 0.5000 0.0000 1.0000\n U U2 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.3643 0.1936 0.2797 1.0000\n P P2 1.0000 0.8643 0.8064 0.7203 1.0000\n P P3 1.0000 0.6357 0.8064 0.7203 1.0000\n P P4 1.0000 0.1357 0.1936 0.2797 1.0000\n P P5 1.0000 0.3748 0.9034 0.6883 1.0000\n P P6 1.0000 0.8748 0.0966 0.3117 1.0000\n P P7 1.0000 0.6252 0.0966 0.3117 1.0000\n P P8 1.0000 0.1252 0.9034 0.6883 1.0000\n H H1 1.0000 0.4496 0.9520 0.4336 1.0000\n H H2 1.0000 0.9496 0.0480 0.5664 1.0000\n H H3 1.0000 0.5504 0.0480 0.5664 1.0000\n H H4 1.0000 0.0504 0.9520 0.4336 1.0000\n H H5 1.0000 0.4443 0.2213 0.5154 1.0000\n H H6 1.0000 0.9443 0.7787 0.4846 1.0000\n H H7 1.0000 0.5557 0.7787 0.4846 1.0000\n H H8 1.0000 0.0557 0.2213 0.5154 1.0000\n C C1 1.0000 0.4157 0.0754 0.4805 1.0000\n C C2 1.0000 0.9157 0.9246 0.5195 1.0000\n C C3 1.0000 0.0843 0.0754 0.4805 1.0000\n O O1 1.0000 0.3249 0.4051 0.3246 1.0000\n O O2 1.0000 0.8249 0.5949 0.6754 1.0000\n O O3 1.0000 0.6751 0.5949 0.6754 1.0000\n O O4 1.0000 0.1751 0.4051 0.3246 1.0000\n O O5 1.0000 0.4102 0.2825 0.1125 1.0000\n O O6 1.0000 0.9102 0.7175 0.8875 1.0000\n O O7 1.0000 0.5898 0.7175 0.8875 1.0000\n O O8 1.0000 0.0898 0.2825 0.1125 1.0000\n O O9 1.0000 0.3197 0.9915 0.2515 1.0000\n O O10 1.0000 0.8197 0.0085 0.7485 1.0000\n O O11 1.0000 0.6803 0.0085 0.7485 1.0000\n O O12 1.0000 0.1803 0.9915 0.2515 1.0000\n O O13 1.0000 0.4300 0.7794 0.8178 1.0000\n O O14 1.0000 0.9301 0.2206 0.1822 1.0000\n O O15 1.0000 0.5699 0.2206 0.1822 1.0000\n O O16 1.0000 0.0699 0.7794 0.8178 1.0000\n O O17 1.0000 0.3351 0.0683 0.7883 1.0000\n O O18 1.0000 0.8351 0.9317 0.2117 1.0000\n O O19 1.0000 0.6649 0.9317 0.2117 1.0000\n O O20 1.0000 0.1649 0.0683 0.7883 1.0000\n O O21 1.0000 0.3269 0.7281 0.6298 1.0000\n O O22 1.0000 0.8269 0.2719 0.3702 1.0000\n O O23 1.0000 0.6731 0.2719 0.3702 1.0000\n O O24 1.0000 0.1731 0.7281 0.6298 1.0000\n O O25 1.0000 0.4942 0.6453 0.1931 1.0000\n O O26 1.0000 0.9942 0.3547 0.8069 1.0000\n O O27 1.0000 0.5058 0.3547 0.8069 1.0000\n O O28 1.0000 0.0058 0.6453 0.1931 1.0000\n O O29 1.0000 0.2500 0.2645 0.6369 1.0000\n O O30 1.0000 0.7500 0.7355 0.3631 1.0000\n O O31 1.0000 0.2500 0.5866 0.0864 1.0000\n O O32 1.0000 0.7500 0.4134 0.9136 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0766\n_cell_length_b 3.0766\n_cell_length_c 42.8168\n_cell_angle_alpha 87.9408\n_cell_angle_beta 87.9408\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si17 C17'\n_cell_volume 350.6802\n_cell_formula_units_Z 17\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0000 0.0000 1.0000 1\n Si Si1 1 0.9608 0.9608 0.1176 1\n Si Si2 1 0.8824 0.8824 0.3529 1\n Si Si3 1 0.8431 0.8431 0.4706 1\n Si Si4 1 0.7647 0.7647 0.7058 1\n Si Si5 1 0.7255 0.7255 0.8235 1\n Si Si6 1 0.6470 0.6470 0.0588 1\n Si Si7 1 0.5882 0.5882 0.2353 1\n Si Si8 1 0.5294 0.5294 0.4117 1\n Si Si9 1 0.4706 0.4706 0.5882 1\n Si Si10 1 0.4118 0.4118 0.7647 1\n Si Si11 1 0.3530 0.3530 0.9412 1\n Si Si12 1 0.2745 0.2745 0.1764 1\n Si Si13 1 0.2353 0.2353 0.2941 1\n Si Si14 1 0.1569 0.1569 0.5293 1\n Si Si15 1 0.1176 0.1176 0.6471 1\n Si Si16 1 0.0392 0.0392 0.8823 1\n C C17 1 0.9853 0.9853 0.0441 1\n C C18 1 0.9461 0.9461 0.1618 1\n C C19 1 0.8677 0.8677 0.3970 1\n C C20 1 0.8284 0.8284 0.5147 1\n C C21 1 0.7500 0.7500 0.7499 1\n C C22 1 0.7108 0.7108 0.8677 1\n C C23 1 0.6323 0.6323 0.1030 1\n C C24 1 0.5735 0.5735 0.2795 1\n C C25 1 0.5147 0.5147 0.4560 1\n C C26 1 0.4558 0.4558 0.6325 1\n C C27 1 0.3970 0.3970 0.8089 1\n C C28 1 0.3382 0.3382 0.9854 1\n C C29 1 0.2598 0.2598 0.2205 1\n C C30 1 0.2206 0.2206 0.3382 1\n C C31 1 0.1422 0.1422 0.5735 1\n C C32 1 0.1029 0.1029 0.6912 1\n C C33 1 0.0245 0.0245 0.9264 1\n", + "output": "data_image0\n_chemical_formula_structural Si16C17\n_chemical_formula_sum \"Si16 C17\"\n_cell_length_a 3.0766\n_cell_length_b 3.0766\n_cell_length_c 42.8168\n_cell_angle_alpha 87.9408\n_cell_angle_beta 87.9408\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.0000 0.0000 1.0000 1.0000\n Si Si2 1.0000 0.9608 0.9608 0.1176 1.0000\n Si Si3 1.0000 0.8824 0.8824 0.3529 1.0000\n Si Si4 1.0000 0.8431 0.8431 0.4706 1.0000\n Si Si5 1.0000 0.7647 0.7647 0.7058 1.0000\n Si Si6 1.0000 0.7255 0.7255 0.8235 1.0000\n Si Si7 1.0000 0.6470 0.6470 0.0588 1.0000\n Si Si8 1.0000 0.5882 0.5882 0.2353 1.0000\n Si Si9 1.0000 0.4706 0.4706 0.5882 1.0000\n Si Si10 1.0000 0.4118 0.4118 0.7647 1.0000\n Si Si11 1.0000 0.3530 0.3530 0.9412 1.0000\n Si Si12 1.0000 0.2745 0.2745 0.1764 1.0000\n Si Si13 1.0000 0.2353 0.2353 0.2941 1.0000\n Si Si14 1.0000 0.1569 0.1569 0.5293 1.0000\n Si Si15 1.0000 0.1176 0.1176 0.6471 1.0000\n Si Si16 1.0000 0.0392 0.0392 0.8823 1.0000\n C C1 1.0000 0.9853 0.9853 0.0441 1.0000\n C C2 1.0000 0.9461 0.9461 0.1618 1.0000\n C C3 1.0000 0.8677 0.8677 0.3970 1.0000\n C C4 1.0000 0.8284 0.8284 0.5147 1.0000\n C C5 1.0000 0.7500 0.7500 0.7499 1.0000\n C C6 1.0000 0.7108 0.7108 0.8677 1.0000\n C C7 1.0000 0.6323 0.6323 0.1030 1.0000\n C C8 1.0000 0.5735 0.5735 0.2795 1.0000\n C C9 1.0000 0.5147 0.5147 0.4560 1.0000\n C C10 1.0000 0.4558 0.4558 0.6325 1.0000\n C C11 1.0000 0.3970 0.3970 0.8089 1.0000\n C C12 1.0000 0.3382 0.3382 0.9854 1.0000\n C C13 1.0000 0.2598 0.2598 0.2205 1.0000\n C C14 1.0000 0.2206 0.2206 0.3382 1.0000\n C C15 1.0000 0.1422 0.1422 0.5735 1.0000\n C C16 1.0000 0.1029 0.1029 0.6912 1.0000\n C C17 1.0000 0.0245 0.0245 0.9264 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 37 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3V2(SeO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6895\n_cell_length_b 9.1387\n_cell_length_c 14.5894\n_cell_angle_alpha 53.6326\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3V2(SeO4)4\n_chemical_formula_sum 'Ba12 V8 Se16 O64'\n_cell_volume 1684.4187\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6754 0.6668 0.5838 1\n Ba Ba1 1 0.8246 0.6668 0.0838 1\n Ba Ba2 1 0.3246 0.3332 0.4162 1\n Ba Ba3 1 0.1754 0.3332 0.9162 1\n Ba Ba4 1 0.6924 0.1150 0.1450 1\n Ba Ba5 1 0.8076 0.1150 0.6450 1\n Ba Ba6 1 0.3076 0.8850 0.8550 1\n Ba Ba7 1 0.1924 0.8850 0.3550 1\n Ba Ba8 1 0.9101 0.0089 0.3928 1\n Ba Ba9 1 0.5899 0.0089 0.8928 1\n Ba Ba10 1 0.0899 0.9911 0.6072 1\n Ba Ba11 1 0.4101 0.9911 0.1072 1\n V V12 1 0.7910 0.6189 0.3827 1\n V V13 1 0.7090 0.6189 0.8827 1\n V V14 1 0.2090 0.3811 0.6173 1\n V V15 1 0.2910 0.3811 0.1173 1\n V V16 1 0.5077 0.0378 0.3445 1\n V V17 1 0.9923 0.0378 0.8445 1\n V V18 1 0.4923 0.9622 0.6555 1\n V V19 1 0.0077 0.9622 0.1555 1\n Se Se20 1 0.6201 0.6697 0.2205 1\n Se Se21 1 0.8799 0.6697 0.7205 1\n Se Se22 1 0.3799 0.3303 0.7795 1\n Se Se23 1 0.1201 0.3303 0.2795 1\n Se Se24 1 0.9546 0.4670 0.3911 1\n Se Se25 1 0.5454 0.4670 0.8911 1\n Se Se26 1 0.0454 0.5330 0.6089 1\n Se Se27 1 0.4546 0.5330 0.1089 1\n Se Se28 1 0.4381 0.6799 0.4446 1\n Se Se29 1 0.0619 0.6799 0.9446 1\n Se Se30 1 0.5619 0.3201 0.5554 1\n Se Se31 1 0.9381 0.3201 0.0554 1\n Se Se32 1 0.6942 0.2008 0.3672 1\n Se Se33 1 0.8058 0.2008 0.8672 1\n Se Se34 1 0.3058 0.7992 0.6328 1\n Se Se35 1 0.1942 0.7992 0.1328 1\n O O36 1 0.7256 0.7227 0.2459 1\n O O37 1 0.7744 0.7227 0.7459 1\n O O38 1 0.2744 0.2773 0.7541 1\n O O39 1 0.2256 0.2773 0.2541 1\n O O40 1 0.5786 0.8830 0.1476 1\n O O41 1 0.9214 0.8830 0.6476 1\n O O42 1 0.4214 0.1170 0.8524 1\n O O43 1 0.0786 0.1170 0.3524 1\n O O44 1 0.6467 0.6522 0.1154 1\n O O45 1 0.8533 0.6522 0.6154 1\n O O46 1 0.3533 0.3478 0.8846 1\n O O47 1 0.1467 0.3478 0.3846 1\n O O48 1 0.8956 0.5033 0.4797 1\n O O49 1 0.6044 0.5033 0.9797 1\n O O50 1 0.1044 0.4967 0.5203 1\n O O51 1 0.3956 0.4967 0.0203 1\n O O52 1 0.8620 0.5413 0.3035 1\n O O53 1 0.6380 0.5413 0.8035 1\n O O54 1 0.1380 0.4587 0.6965 1\n O O55 1 0.3620 0.4587 0.1965 1\n O O56 1 0.9475 0.2392 0.4640 1\n O O57 1 0.5525 0.2392 0.9640 1\n O O58 1 0.0525 0.7608 0.5360 1\n O O59 1 0.4475 0.7608 0.0360 1\n O O60 1 0.7898 0.8080 0.3784 1\n O O61 1 0.7102 0.8080 0.8784 1\n O O62 1 0.2102 0.1920 0.6216 1\n O O63 1 0.2898 0.1920 0.1216 1\n O O64 1 0.7240 0.4657 0.4854 1\n O O65 1 0.7760 0.4657 0.9854 1\n O O66 1 0.2760 0.5343 0.5146 1\n O O67 1 0.2240 0.5343 0.0146 1\n O O68 1 0.3959 0.9029 0.3721 1\n O O69 1 0.1041 0.9029 0.8721 1\n O O70 1 0.6041 0.0971 0.6279 1\n O O71 1 0.8959 0.0971 0.1279 1\n O O72 1 0.5417 0.7708 0.4256 1\n O O73 1 0.9583 0.7708 0.9256 1\n O O74 1 0.4583 0.2292 0.5744 1\n O O75 1 0.0417 0.2292 0.0744 1\n O O76 1 0.4316 0.6372 0.3471 1\n O O77 1 0.0684 0.6372 0.8471 1\n O O78 1 0.5684 0.3628 0.6529 1\n O O79 1 0.9316 0.3628 0.1529 1\n O O80 1 0.6302 0.0363 0.3678 1\n O O81 1 0.8698 0.0363 0.8678 1\n O O82 1 0.3698 0.9637 0.6322 1\n O O83 1 0.1302 0.9637 0.1322 1\n O O84 1 0.7549 0.0545 0.4844 1\n O O85 1 0.7451 0.0545 0.9844 1\n O O86 1 0.2451 0.9455 0.5156 1\n O O87 1 0.2549 0.9455 0.0156 1\n O O88 1 0.7602 0.2588 0.2579 1\n O O89 1 0.7398 0.2588 0.7579 1\n O O90 1 0.2398 0.7412 0.7421 1\n O O91 1 0.2602 0.7412 0.2421 1\n O O92 1 0.5073 0.1540 0.2022 1\n O O93 1 0.9927 0.1540 0.7022 1\n O O94 1 0.4927 0.8460 0.7978 1\n O O95 1 0.0073 0.8460 0.2978 1\n O O96 1 0.4741 0.1717 0.3797 1\n O O97 1 0.0259 0.1717 0.8797 1\n O O98 1 0.5259 0.8283 0.6203 1\n O O99 1 0.9741 0.8283 0.1203 1\n", + "output": "data_image0\n_chemical_formula_structural Ba12V8Se16O63\n_chemical_formula_sum \"Ba12 V8 Se16 O63\"\n_cell_length_a 15.6895\n_cell_length_b 9.1387\n_cell_length_c 14.5894\n_cell_angle_alpha 53.6326\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6754 0.6668 0.5838 1.0000\n Ba Ba2 1.0000 0.8246 0.6668 0.0838 1.0000\n Ba Ba3 1.0000 0.3246 0.3332 0.4162 1.0000\n Ba Ba4 1.0000 0.1754 0.3332 0.9162 1.0000\n Ba Ba5 1.0000 0.6924 0.1150 0.1450 1.0000\n Ba Ba6 1.0000 0.8076 0.1150 0.6450 1.0000\n Ba Ba7 1.0000 0.3076 0.8850 0.8550 1.0000\n Ba Ba8 1.0000 0.1924 0.8850 0.3550 1.0000\n Ba Ba9 1.0000 0.9101 0.0089 0.3928 1.0000\n Ba Ba10 1.0000 0.5899 0.0089 0.8928 1.0000\n Ba Ba11 1.0000 0.0899 0.9911 0.6072 1.0000\n Ba Ba12 1.0000 0.4101 0.9911 0.1072 1.0000\n V V1 1.0000 0.7910 0.6189 0.3827 1.0000\n V V2 1.0000 0.7090 0.6189 0.8827 1.0000\n V V3 1.0000 0.2090 0.3811 0.6173 1.0000\n V V4 1.0000 0.2910 0.3811 0.1173 1.0000\n V V5 1.0000 0.5077 0.0378 0.3445 1.0000\n V V6 1.0000 0.9923 0.0378 0.8445 1.0000\n V V7 1.0000 0.4923 0.9622 0.6555 1.0000\n V V8 1.0000 0.0077 0.9622 0.1555 1.0000\n Se Se1 1.0000 0.6201 0.6697 0.2205 1.0000\n Se Se2 1.0000 0.8799 0.6697 0.7205 1.0000\n Se Se3 1.0000 0.3799 0.3303 0.7795 1.0000\n Se Se4 1.0000 0.1201 0.3303 0.2795 1.0000\n Se Se5 1.0000 0.9546 0.4670 0.3911 1.0000\n Se Se6 1.0000 0.5454 0.4670 0.8911 1.0000\n Se Se7 1.0000 0.0454 0.5330 0.6089 1.0000\n Se Se8 1.0000 0.4546 0.5330 0.1089 1.0000\n Se Se9 1.0000 0.4381 0.6799 0.4446 1.0000\n Se Se10 1.0000 0.0619 0.6799 0.9446 1.0000\n Se Se11 1.0000 0.5619 0.3201 0.5554 1.0000\n Se Se12 1.0000 0.9381 0.3201 0.0554 1.0000\n Se Se13 1.0000 0.6942 0.2008 0.3672 1.0000\n Se Se14 1.0000 0.8058 0.2008 0.8672 1.0000\n Se Se15 1.0000 0.3058 0.7992 0.6328 1.0000\n Se Se16 1.0000 0.1942 0.7992 0.1328 1.0000\n O O1 1.0000 0.7256 0.7227 0.2459 1.0000\n O O2 1.0000 0.2744 0.2773 0.7541 1.0000\n O O3 1.0000 0.2256 0.2773 0.2541 1.0000\n O O4 1.0000 0.5786 0.8830 0.1476 1.0000\n O O5 1.0000 0.9214 0.8830 0.6476 1.0000\n O O6 1.0000 0.4214 0.1170 0.8524 1.0000\n O O7 1.0000 0.0786 0.1170 0.3524 1.0000\n O O8 1.0000 0.6467 0.6522 0.1154 1.0000\n O O9 1.0000 0.8533 0.6522 0.6154 1.0000\n O O10 1.0000 0.3533 0.3478 0.8846 1.0000\n O O11 1.0000 0.1467 0.3478 0.3846 1.0000\n O O12 1.0000 0.8956 0.5033 0.4797 1.0000\n O O13 1.0000 0.6044 0.5033 0.9797 1.0000\n O O14 1.0000 0.1044 0.4967 0.5203 1.0000\n O O15 1.0000 0.3956 0.4967 0.0203 1.0000\n O O16 1.0000 0.8620 0.5413 0.3035 1.0000\n O O17 1.0000 0.6380 0.5413 0.8035 1.0000\n O O18 1.0000 0.1380 0.4587 0.6965 1.0000\n O O19 1.0000 0.3620 0.4587 0.1965 1.0000\n O O20 1.0000 0.9475 0.2392 0.4640 1.0000\n O O21 1.0000 0.5525 0.2392 0.9640 1.0000\n O O22 1.0000 0.0525 0.7608 0.5360 1.0000\n O O23 1.0000 0.4475 0.7608 0.0360 1.0000\n O O24 1.0000 0.7898 0.8080 0.3784 1.0000\n O O25 1.0000 0.7102 0.8080 0.8784 1.0000\n O O26 1.0000 0.2102 0.1920 0.6216 1.0000\n O O27 1.0000 0.2898 0.1920 0.1216 1.0000\n O O28 1.0000 0.7240 0.4657 0.4854 1.0000\n O O29 1.0000 0.7760 0.4657 0.9854 1.0000\n O O30 1.0000 0.2760 0.5343 0.5146 1.0000\n O O31 1.0000 0.2240 0.5343 0.0146 1.0000\n O O32 1.0000 0.3959 0.9029 0.3721 1.0000\n O O33 1.0000 0.1041 0.9029 0.8721 1.0000\n O O34 1.0000 0.6041 0.0971 0.6279 1.0000\n O O35 1.0000 0.8959 0.0971 0.1279 1.0000\n O O36 1.0000 0.5417 0.7708 0.4256 1.0000\n O O37 1.0000 0.9583 0.7708 0.9256 1.0000\n O O38 1.0000 0.4583 0.2292 0.5744 1.0000\n O O39 1.0000 0.0417 0.2292 0.0744 1.0000\n O O40 1.0000 0.4316 0.6372 0.3471 1.0000\n O O41 1.0000 0.0684 0.6372 0.8471 1.0000\n O O42 1.0000 0.5684 0.3628 0.6529 1.0000\n O O43 1.0000 0.9316 0.3628 0.1529 1.0000\n O O44 1.0000 0.6302 0.0363 0.3678 1.0000\n O O45 1.0000 0.8698 0.0363 0.8678 1.0000\n O O46 1.0000 0.3698 0.9637 0.6322 1.0000\n O O47 1.0000 0.1302 0.9637 0.1322 1.0000\n O O48 1.0000 0.7549 0.0545 0.4844 1.0000\n O O49 1.0000 0.7451 0.0545 0.9844 1.0000\n O O50 1.0000 0.2451 0.9455 0.5156 1.0000\n O O51 1.0000 0.2549 0.9455 0.0156 1.0000\n O O52 1.0000 0.7602 0.2588 0.2579 1.0000\n O O53 1.0000 0.7398 0.2588 0.7579 1.0000\n O O54 1.0000 0.2398 0.7412 0.7421 1.0000\n O O55 1.0000 0.2602 0.7412 0.2421 1.0000\n O O56 1.0000 0.5073 0.1540 0.2022 1.0000\n O O57 1.0000 0.9927 0.1540 0.7022 1.0000\n O O58 1.0000 0.4927 0.8460 0.7978 1.0000\n O O59 1.0000 0.0073 0.8460 0.2978 1.0000\n O O60 1.0000 0.4741 0.1717 0.3797 1.0000\n O O61 1.0000 0.0259 0.1717 0.8797 1.0000\n O O62 1.0000 0.5259 0.8283 0.6203 1.0000\n O O63 1.0000 0.9741 0.8283 0.1203 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Bi2Pd(SeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3098\n_cell_length_b 8.2485\n_cell_length_c 10.9334\n_cell_angle_alpha 70.2062\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2Pd(SeO3)4\n_chemical_formula_sum 'Bi4 Pd2 Se8 O24'\n_cell_volume 620.2732\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.6225 0.7560 0.0931 1\n Bi Bi1 1 0.1225 0.7440 0.9069 1\n Bi Bi2 1 0.3775 0.2440 0.9069 1\n Bi Bi3 1 0.8775 0.2560 0.0931 1\n Pd Pd4 1 0.5000 0.5000 0.5000 1\n Pd Pd5 1 0.0000 0.0000 0.5000 1\n Se Se6 1 0.6732 0.6377 0.8139 1\n Se Se7 1 0.1732 0.8623 0.1861 1\n Se Se8 1 0.3268 0.3623 0.1861 1\n Se Se9 1 0.8268 0.1377 0.8139 1\n Se Se10 1 0.3324 0.1119 0.6348 1\n Se Se11 1 0.8324 0.3881 0.3652 1\n Se Se12 1 0.6676 0.8881 0.3652 1\n Se Se13 1 0.1676 0.6119 0.6348 1\n O O14 1 0.4033 0.3057 0.6570 1\n O O15 1 0.9033 0.1943 0.3430 1\n O O16 1 0.5967 0.6943 0.3430 1\n O O17 1 0.0967 0.8057 0.6570 1\n O O18 1 0.6177 0.4305 0.8229 1\n O O19 1 0.1177 0.0695 0.1771 1\n O O20 1 0.3823 0.5695 0.1771 1\n O O21 1 0.8823 0.9305 0.8229 1\n O O22 1 0.8550 0.5813 0.9279 1\n O O23 1 0.3550 0.9187 0.0721 1\n O O24 1 0.1450 0.4187 0.0721 1\n O O25 1 0.6450 0.0813 0.9279 1\n O O26 1 0.1211 0.1817 0.5617 1\n O O27 1 0.6211 0.3183 0.4383 1\n O O28 1 0.8789 0.8183 0.4383 1\n O O29 1 0.3789 0.6817 0.5617 1\n O O30 1 0.5114 0.6960 0.9067 1\n O O31 1 0.0114 0.8040 0.0933 1\n O O32 1 0.4886 0.3040 0.0933 1\n O O33 1 0.9886 0.1960 0.9067 1\n O O34 1 0.2846 0.0185 0.7974 1\n O O35 1 0.7846 0.4815 0.2026 1\n O O36 1 0.7154 0.9815 0.2026 1\n O O37 1 0.2154 0.5185 0.7974 1\n", + "output": "data_image0\n_chemical_formula_structural Bi4Pd2Se8O23\n_chemical_formula_sum \"Bi4 Pd2 Se8 O23\"\n_cell_length_a 7.3098\n_cell_length_b 8.2485\n_cell_length_c 10.9334\n_cell_angle_alpha 70.2062\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.6225 0.7560 0.0931 1.0000\n Bi Bi2 1.0000 0.1225 0.7440 0.9069 1.0000\n Bi Bi3 1.0000 0.3775 0.2440 0.9069 1.0000\n Bi Bi4 1.0000 0.8775 0.2560 0.0931 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.5000 1.0000\n Pd Pd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.6732 0.6377 0.8139 1.0000\n Se Se2 1.0000 0.1732 0.8623 0.1861 1.0000\n Se Se3 1.0000 0.3268 0.3623 0.1861 1.0000\n Se Se4 1.0000 0.8268 0.1377 0.8139 1.0000\n Se Se5 1.0000 0.3324 0.1119 0.6348 1.0000\n Se Se6 1.0000 0.8324 0.3881 0.3652 1.0000\n Se Se7 1.0000 0.6676 0.8881 0.3652 1.0000\n Se Se8 1.0000 0.1676 0.6119 0.6348 1.0000\n O O1 1.0000 0.4033 0.3057 0.6570 1.0000\n O O2 1.0000 0.9033 0.1943 0.3430 1.0000\n O O3 1.0000 0.5967 0.6943 0.3430 1.0000\n O O4 1.0000 0.0967 0.8057 0.6570 1.0000\n O O5 1.0000 0.6177 0.4305 0.8229 1.0000\n O O6 1.0000 0.1177 0.0695 0.1771 1.0000\n O O7 1.0000 0.3823 0.5695 0.1771 1.0000\n O O8 1.0000 0.8823 0.9305 0.8229 1.0000\n O O9 1.0000 0.8550 0.5813 0.9279 1.0000\n O O10 1.0000 0.3550 0.9187 0.0721 1.0000\n O O11 1.0000 0.1450 0.4187 0.0721 1.0000\n O O12 1.0000 0.6450 0.0813 0.9279 1.0000\n O O13 1.0000 0.1211 0.1817 0.5617 1.0000\n O O14 1.0000 0.8789 0.8183 0.4383 1.0000\n O O15 1.0000 0.3789 0.6817 0.5617 1.0000\n O O16 1.0000 0.5114 0.6960 0.9067 1.0000\n O O17 1.0000 0.0114 0.8040 0.0933 1.0000\n O O18 1.0000 0.4886 0.3040 0.0933 1.0000\n O O19 1.0000 0.9886 0.1960 0.9067 1.0000\n O O20 1.0000 0.2846 0.0185 0.7974 1.0000\n O O21 1.0000 0.7846 0.4815 0.2026 1.0000\n O O22 1.0000 0.7154 0.9815 0.2026 1.0000\n O O23 1.0000 0.2154 0.5185 0.7974 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 36 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li7CuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9031\n_cell_length_b 4.3914\n_cell_length_c 17.1572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7CuSi2\n_chemical_formula_sum 'Li28 Cu4 Si8'\n_cell_volume 595.4495\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0303 0.2500 0.8180 1\n Li Li1 1 0.5303 0.2500 0.6820 1\n Li Li2 1 0.9697 0.7500 0.1820 1\n Li Li3 1 0.4697 0.7500 0.3180 1\n Li Li4 1 0.0535 0.2500 0.9669 1\n Li Li5 1 0.5535 0.2500 0.5331 1\n Li Li6 1 0.9465 0.7500 0.0331 1\n Li Li7 1 0.4465 0.7500 0.4669 1\n Li Li8 1 0.3092 0.2500 0.2568 1\n Li Li9 1 0.8092 0.2500 0.2432 1\n Li Li10 1 0.6908 0.7500 0.7432 1\n Li Li11 1 0.1908 0.7500 0.7568 1\n Li Li12 1 0.3552 0.2500 0.8106 1\n Li Li13 1 0.8552 0.2500 0.6894 1\n Li Li14 1 0.6448 0.7500 0.1894 1\n Li Li15 1 0.1448 0.7500 0.3106 1\n Li Li16 1 0.3894 0.2500 0.9568 1\n Li Li17 1 0.8894 0.2500 0.5432 1\n Li Li18 1 0.6106 0.7500 0.0432 1\n Li Li19 1 0.1106 0.7500 0.4568 1\n Li Li20 1 0.4762 0.2500 0.1213 1\n Li Li21 1 0.9762 0.2500 0.3787 1\n Li Li22 1 0.5238 0.7500 0.8787 1\n Li Li23 1 0.0238 0.7500 0.6213 1\n Li Li24 1 0.6380 0.2500 0.3796 1\n Li Li25 1 0.1380 0.2500 0.1204 1\n Li Li26 1 0.3620 0.7500 0.6204 1\n Li Li27 1 0.8620 0.7500 0.8796 1\n Cu Cu28 1 0.2251 0.2500 0.5377 1\n Cu Cu29 1 0.7251 0.2500 0.9623 1\n Cu Cu30 1 0.7749 0.7500 0.4623 1\n Cu Cu31 1 0.2749 0.7500 0.0377 1\n Si Si32 1 0.1879 0.2500 0.6712 1\n Si Si33 1 0.6879 0.2500 0.8288 1\n Si Si34 1 0.8121 0.7500 0.3288 1\n Si Si35 1 0.3121 0.7500 0.1712 1\n Si Si36 1 0.3029 0.2500 0.4069 1\n Si Si37 1 0.8029 0.2500 0.0931 1\n Si Si38 1 0.6971 0.7500 0.5931 1\n Si Si39 1 0.1971 0.7500 0.9069 1\n", + "output": "data_image0\n_chemical_formula_structural Li28Cu4Si7\n_chemical_formula_sum \"Li28 Cu4 Si7\"\n_cell_length_a 7.9031\n_cell_length_b 4.3914\n_cell_length_c 17.1572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0303 0.2500 0.8180 1.0000\n Li Li2 1.0000 0.5303 0.2500 0.6820 1.0000\n Li Li3 1.0000 0.9697 0.7500 0.1820 1.0000\n Li Li4 1.0000 0.4697 0.7500 0.3180 1.0000\n Li Li5 1.0000 0.0535 0.2500 0.9669 1.0000\n Li Li6 1.0000 0.5535 0.2500 0.5331 1.0000\n Li Li7 1.0000 0.9465 0.7500 0.0331 1.0000\n Li Li8 1.0000 0.4465 0.7500 0.4669 1.0000\n Li Li9 1.0000 0.3092 0.2500 0.2568 1.0000\n Li Li10 1.0000 0.8092 0.2500 0.2432 1.0000\n Li Li11 1.0000 0.6908 0.7500 0.7432 1.0000\n Li Li12 1.0000 0.1908 0.7500 0.7568 1.0000\n Li Li13 1.0000 0.3552 0.2500 0.8106 1.0000\n Li Li14 1.0000 0.8552 0.2500 0.6894 1.0000\n Li Li15 1.0000 0.6448 0.7500 0.1894 1.0000\n Li Li16 1.0000 0.1448 0.7500 0.3106 1.0000\n Li Li17 1.0000 0.3894 0.2500 0.9568 1.0000\n Li Li18 1.0000 0.8894 0.2500 0.5432 1.0000\n Li Li19 1.0000 0.6106 0.7500 0.0432 1.0000\n Li Li20 1.0000 0.1106 0.7500 0.4568 1.0000\n Li Li21 1.0000 0.4762 0.2500 0.1213 1.0000\n Li Li22 1.0000 0.9762 0.2500 0.3787 1.0000\n Li Li23 1.0000 0.5238 0.7500 0.8787 1.0000\n Li Li24 1.0000 0.0238 0.7500 0.6213 1.0000\n Li Li25 1.0000 0.6380 0.2500 0.3796 1.0000\n Li Li26 1.0000 0.1380 0.2500 0.1204 1.0000\n Li Li27 1.0000 0.3620 0.7500 0.6204 1.0000\n Li Li28 1.0000 0.8620 0.7500 0.8796 1.0000\n Cu Cu1 1.0000 0.2251 0.2500 0.5377 1.0000\n Cu Cu2 1.0000 0.7251 0.2500 0.9623 1.0000\n Cu Cu3 1.0000 0.7749 0.7500 0.4623 1.0000\n Cu Cu4 1.0000 0.2749 0.7500 0.0377 1.0000\n Si Si1 1.0000 0.1879 0.2500 0.6712 1.0000\n Si Si2 1.0000 0.6879 0.2500 0.8288 1.0000\n Si Si3 1.0000 0.8121 0.7500 0.3288 1.0000\n Si Si4 1.0000 0.3121 0.7500 0.1712 1.0000\n Si Si5 1.0000 0.8029 0.2500 0.0931 1.0000\n Si Si6 1.0000 0.6971 0.7500 0.5931 1.0000\n Si Si7 1.0000 0.1971 0.7500 0.9069 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La2Fe(SeO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0339\n_cell_length_b 16.5344\n_cell_length_c 17.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2Fe(SeO)2\n_chemical_formula_sum 'La16 Fe8 Se16 O16'\n_cell_volume 1177.3503\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0014 0.9770 0.0900 1\n La La1 1 0.5014 0.0230 0.9100 1\n La La2 1 0.5014 0.4770 0.4100 1\n La La3 1 0.0014 0.5230 0.5900 1\n La La4 1 0.5086 0.4822 0.0903 1\n La La5 1 0.0086 0.5178 0.9097 1\n La La6 1 0.0086 0.9822 0.4097 1\n La La7 1 0.5086 0.0178 0.5903 1\n La La8 1 0.0072 0.6775 0.0842 1\n La La9 1 0.5072 0.3225 0.9158 1\n La La10 1 0.5072 0.1775 0.4158 1\n La La11 1 0.0072 0.8225 0.5842 1\n La La12 1 0.4997 0.1719 0.0882 1\n La La13 1 0.9997 0.8280 0.9118 1\n La La14 1 0.9997 0.6720 0.4118 1\n La La15 1 0.4997 0.3281 0.5882 1\n Fe Fe16 1 0.0016 0.3844 0.7518 1\n Fe Fe17 1 0.5016 0.6156 0.2482 1\n Fe Fe18 1 0.5016 0.8844 0.7482 1\n Fe Fe19 1 0.0016 0.1156 0.2518 1\n Fe Fe20 1 0.0023 0.3381 0.2233 1\n Fe Fe21 1 0.5023 0.6620 0.7767 1\n Fe Fe22 1 0.5023 0.8380 0.2767 1\n Fe Fe23 1 0.0023 0.1620 0.7233 1\n Se Se24 1 0.0175 0.0117 0.7492 1\n Se Se25 1 0.5175 0.9883 0.2508 1\n Se Se26 1 0.5175 0.5117 0.7508 1\n Se Se27 1 0.0175 0.4883 0.2492 1\n Se Se28 1 0.0054 0.3304 0.0748 1\n Se Se29 1 0.5054 0.6696 0.9252 1\n Se Se30 1 0.5054 0.8304 0.4252 1\n Se Se31 1 0.0054 0.1696 0.5748 1\n Se Se32 1 0.5066 0.8274 0.0609 1\n Se Se33 1 0.0066 0.1726 0.9391 1\n Se Se34 1 0.0066 0.3274 0.4391 1\n Se Se35 1 0.5066 0.6726 0.5609 1\n Se Se36 1 0.0045 0.7543 0.7478 1\n Se Se37 1 0.5045 0.2457 0.2522 1\n Se Se38 1 0.5045 0.2543 0.7522 1\n Se Se39 1 0.0045 0.7457 0.2478 1\n O O40 1 0.0003 0.1173 0.1403 1\n O O41 1 0.5003 0.8827 0.8597 1\n O O42 1 0.5003 0.6173 0.3597 1\n O O43 1 0.0003 0.3827 0.6403 1\n O O44 1 0.5070 0.6221 0.1362 1\n O O45 1 0.0070 0.3779 0.8638 1\n O O46 1 0.0070 0.1221 0.3638 1\n O O47 1 0.5070 0.8779 0.6362 1\n O O48 1 0.0011 0.5380 0.4534 1\n O O49 1 0.5011 0.4620 0.5466 1\n O O50 1 0.5011 0.0380 0.0466 1\n O O51 1 0.0011 0.9620 0.9534 1\n O O52 1 0.5087 0.0420 0.4560 1\n O O53 1 0.0087 0.9580 0.5440 1\n O O54 1 0.0087 0.5420 0.0440 1\n O O55 1 0.5087 0.4580 0.9560 1\n", + "output": "data_image0\n_chemical_formula_structural La15Fe8Se16O16\n_chemical_formula_sum \"La15 Fe8 Se16 O16\"\n_cell_length_a 4.0339\n_cell_length_b 16.5344\n_cell_length_c 17.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.5014 0.0230 0.9100 1.0000\n La La2 1.0000 0.5014 0.4770 0.4100 1.0000\n La La3 1.0000 0.0014 0.5230 0.5900 1.0000\n La La4 1.0000 0.5086 0.4822 0.0903 1.0000\n La La5 1.0000 0.0086 0.5178 0.9097 1.0000\n La La6 1.0000 0.0086 0.9822 0.4097 1.0000\n La La7 1.0000 0.5086 0.0178 0.5903 1.0000\n La La8 1.0000 0.0072 0.6775 0.0842 1.0000\n La La9 1.0000 0.5072 0.3225 0.9158 1.0000\n La La10 1.0000 0.5072 0.1775 0.4158 1.0000\n La La11 1.0000 0.0072 0.8225 0.5842 1.0000\n La La12 1.0000 0.4997 0.1719 0.0882 1.0000\n La La13 1.0000 0.9997 0.8280 0.9118 1.0000\n La La14 1.0000 0.9997 0.6720 0.4118 1.0000\n La La15 1.0000 0.4997 0.3281 0.5882 1.0000\n Fe Fe1 1.0000 0.0016 0.3844 0.7518 1.0000\n Fe Fe2 1.0000 0.5016 0.6156 0.2482 1.0000\n Fe Fe3 1.0000 0.5016 0.8844 0.7482 1.0000\n Fe Fe4 1.0000 0.0016 0.1156 0.2518 1.0000\n Fe Fe5 1.0000 0.0023 0.3381 0.2233 1.0000\n Fe Fe6 1.0000 0.5023 0.6620 0.7767 1.0000\n Fe Fe7 1.0000 0.5023 0.8380 0.2767 1.0000\n Fe Fe8 1.0000 0.0023 0.1620 0.7233 1.0000\n Se Se1 1.0000 0.0175 0.0117 0.7492 1.0000\n Se Se2 1.0000 0.5175 0.9883 0.2508 1.0000\n Se Se3 1.0000 0.5175 0.5117 0.7508 1.0000\n Se Se4 1.0000 0.0175 0.4883 0.2492 1.0000\n Se Se5 1.0000 0.0054 0.3304 0.0748 1.0000\n Se Se6 1.0000 0.5054 0.6696 0.9252 1.0000\n Se Se7 1.0000 0.5054 0.8304 0.4252 1.0000\n Se Se8 1.0000 0.0054 0.1696 0.5748 1.0000\n Se Se9 1.0000 0.5066 0.8274 0.0609 1.0000\n Se Se10 1.0000 0.0066 0.1726 0.9391 1.0000\n Se Se11 1.0000 0.0066 0.3274 0.4391 1.0000\n Se Se12 1.0000 0.5066 0.6726 0.5609 1.0000\n Se Se13 1.0000 0.0045 0.7543 0.7478 1.0000\n Se Se14 1.0000 0.5045 0.2457 0.2522 1.0000\n Se Se15 1.0000 0.5045 0.2543 0.7522 1.0000\n Se Se16 1.0000 0.0045 0.7457 0.2478 1.0000\n O O1 1.0000 0.0003 0.1173 0.1403 1.0000\n O O2 1.0000 0.5003 0.8827 0.8597 1.0000\n O O3 1.0000 0.5003 0.6173 0.3597 1.0000\n O O4 1.0000 0.0003 0.3827 0.6403 1.0000\n O O5 1.0000 0.5070 0.6221 0.1362 1.0000\n O O6 1.0000 0.0070 0.3779 0.8638 1.0000\n O O7 1.0000 0.0070 0.1221 0.3638 1.0000\n O O8 1.0000 0.5070 0.8779 0.6362 1.0000\n O O9 1.0000 0.0011 0.5380 0.4534 1.0000\n O O10 1.0000 0.5011 0.4620 0.5466 1.0000\n O O11 1.0000 0.5011 0.0380 0.0466 1.0000\n O O12 1.0000 0.0011 0.9620 0.9534 1.0000\n O O13 1.0000 0.5087 0.0420 0.4560 1.0000\n O O14 1.0000 0.0087 0.9580 0.5440 1.0000\n O O15 1.0000 0.0087 0.5420 0.0440 1.0000\n O O16 1.0000 0.5087 0.4580 0.9560 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Er3Ni19B10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8565\n_cell_length_b 7.8565\n_cell_length_c 5.7522\n_cell_angle_alpha 88.9063\n_cell_angle_beta 88.9063\n_cell_angle_gamma 66.9665\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er3Ni19B10\n_chemical_formula_sum 'Er3 Ni19 B10'\n_cell_volume 326.6580\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.0000 0.0000 1\n Er Er1 1 0.6254 0.6254 0.6160 1\n Er Er2 1 0.3746 0.3746 0.3840 1\n Ni Ni3 1 0.0000 0.0000 0.5000 1\n Ni Ni4 1 0.6222 0.6222 0.1283 1\n Ni Ni5 1 0.3778 0.3778 0.8717 1\n Ni Ni6 1 0.1625 0.1625 0.2964 1\n Ni Ni7 1 0.8375 0.8375 0.7036 1\n Ni Ni8 1 0.1819 0.1819 0.7294 1\n Ni Ni9 1 0.8181 0.8181 0.2706 1\n Ni Ni10 1 0.4831 0.9551 0.3026 1\n Ni Ni11 1 0.9551 0.4831 0.3026 1\n Ni Ni12 1 0.5169 0.0449 0.6974 1\n Ni Ni13 1 0.0449 0.5169 0.6974 1\n Ni Ni14 1 0.1221 0.6234 0.0733 1\n Ni Ni15 1 0.6234 0.1221 0.0733 1\n Ni Ni16 1 0.8779 0.3766 0.9267 1\n Ni Ni17 1 0.3766 0.8779 0.9267 1\n Ni Ni18 1 0.7700 0.2896 0.3017 1\n Ni Ni19 1 0.2896 0.7700 0.3017 1\n Ni Ni20 1 0.2300 0.7104 0.6983 1\n Ni Ni21 1 0.7104 0.2300 0.6983 1\n B B22 1 0.3846 0.6154 0.0000 1\n B B23 1 0.6154 0.3846 0.0000 1\n B B24 1 0.6502 0.8576 0.9747 1\n B B25 1 0.8576 0.6502 0.9747 1\n B B26 1 0.3498 0.1424 0.0253 1\n B B27 1 0.1424 0.3498 0.0253 1\n B B28 1 0.9349 0.3009 0.5696 1\n B B29 1 0.3009 0.9349 0.5696 1\n B B30 1 0.0651 0.6991 0.4304 1\n B B31 1 0.6991 0.0651 0.4304 1\n", + "output": "data_image0\n_chemical_formula_structural Er3Ni18B10\n_chemical_formula_sum \"Er3 Ni18 B10\"\n_cell_length_a 7.8565\n_cell_length_b 7.8565\n_cell_length_c 5.7522\n_cell_angle_alpha 88.9063\n_cell_angle_beta 88.9063\n_cell_angle_gamma 66.9665\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.0000 0.0000 1.0000\n Er Er2 1.0000 0.6254 0.6254 0.6160 1.0000\n Er Er3 1.0000 0.3746 0.3746 0.3840 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.6222 0.6222 0.1283 1.0000\n Ni Ni3 1.0000 0.3778 0.3778 0.8717 1.0000\n Ni Ni4 1.0000 0.1625 0.1625 0.2964 1.0000\n Ni Ni5 1.0000 0.8375 0.8375 0.7036 1.0000\n Ni Ni6 1.0000 0.1819 0.1819 0.7294 1.0000\n Ni Ni7 1.0000 0.8181 0.8181 0.2706 1.0000\n Ni Ni8 1.0000 0.4831 0.9551 0.3026 1.0000\n Ni Ni9 1.0000 0.9551 0.4831 0.3026 1.0000\n Ni Ni10 1.0000 0.0449 0.5169 0.6974 1.0000\n Ni Ni11 1.0000 0.1221 0.6234 0.0733 1.0000\n Ni Ni12 1.0000 0.6234 0.1221 0.0733 1.0000\n Ni Ni13 1.0000 0.8779 0.3766 0.9267 1.0000\n Ni Ni14 1.0000 0.3766 0.8779 0.9267 1.0000\n Ni Ni15 1.0000 0.7700 0.2896 0.3017 1.0000\n Ni Ni16 1.0000 0.2896 0.7700 0.3017 1.0000\n Ni Ni17 1.0000 0.2300 0.7104 0.6983 1.0000\n Ni Ni18 1.0000 0.7104 0.2300 0.6983 1.0000\n B B1 1.0000 0.3846 0.6154 0.0000 1.0000\n B B2 1.0000 0.6154 0.3846 0.0000 1.0000\n B B3 1.0000 0.6502 0.8576 0.9747 1.0000\n B B4 1.0000 0.8576 0.6502 0.9747 1.0000\n B B5 1.0000 0.3498 0.1424 0.0253 1.0000\n B B6 1.0000 0.1424 0.3498 0.0253 1.0000\n B B7 1.0000 0.9349 0.3009 0.5696 1.0000\n B B8 1.0000 0.3009 0.9349 0.5696 1.0000\n B B9 1.0000 0.0651 0.6991 0.4304 1.0000\n B B10 1.0000 0.6991 0.0651 0.4304 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 70 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaVI5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.3694\n_cell_length_b 7.5922\n_cell_length_c 12.7665\n_cell_angle_alpha 55.9085\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVI5O16\n_chemical_formula_sum 'La4 V4 I20 O64'\n_cell_volume 1474.4794\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2334 0.0079 0.2417 1\n La La1 1 0.2666 0.0079 0.7417 1\n La La2 1 0.7666 0.9921 0.7583 1\n La La3 1 0.7334 0.9921 0.2583 1\n V V4 1 0.9990 0.4991 0.2315 1\n V V5 1 0.5010 0.4991 0.7315 1\n V V6 1 0.0010 0.5009 0.7685 1\n V V7 1 0.4990 0.5009 0.2685 1\n I I8 1 0.1240 0.4612 0.4365 1\n I I9 1 0.3760 0.4612 0.9365 1\n I I10 1 0.8760 0.5388 0.5635 1\n I I11 1 0.6240 0.5388 0.0635 1\n I I12 1 0.3704 0.8753 0.0521 1\n I I13 1 0.1296 0.8753 0.5521 1\n I I14 1 0.6296 0.1247 0.9479 1\n I I15 1 0.8704 0.1247 0.4479 1\n I I16 1 0.1639 0.6543 0.0661 1\n I I17 1 0.3361 0.6543 0.5661 1\n I I18 1 0.8361 0.3457 0.9339 1\n I I19 1 0.6639 0.3457 0.4339 1\n I I20 1 0.8252 0.6874 0.1014 1\n I I21 1 0.6748 0.6874 0.6014 1\n I I22 1 0.1748 0.3126 0.8986 1\n I I23 1 0.3252 0.3126 0.3986 1\n I I24 1 0.0048 0.9783 0.2411 1\n I I25 1 0.4952 0.9783 0.7411 1\n I I26 1 0.9952 0.0217 0.7589 1\n I I27 1 0.5048 0.0217 0.2589 1\n O O28 1 0.0881 0.3504 0.3487 1\n O O29 1 0.4119 0.3504 0.8487 1\n O O30 1 0.9119 0.6496 0.6513 1\n O O31 1 0.5881 0.6496 0.1513 1\n O O32 1 0.1866 0.6503 0.3126 1\n O O33 1 0.3134 0.6503 0.8126 1\n O O34 1 0.8134 0.3497 0.6874 1\n O O35 1 0.6866 0.3497 0.1874 1\n O O36 1 0.1941 0.2518 0.5235 1\n O O37 1 0.3059 0.2518 0.0235 1\n O O38 1 0.8059 0.7482 0.4765 1\n O O39 1 0.6941 0.7482 0.9765 1\n O O40 1 0.4293 0.6398 0.1123 1\n O O41 1 0.0707 0.6398 0.6123 1\n O O42 1 0.5707 0.3602 0.8877 1\n O O43 1 0.9293 0.3602 0.3877 1\n O O44 1 0.3035 0.8005 0.9757 1\n O O45 1 0.1965 0.8005 0.4757 1\n O O46 1 0.6965 0.1995 0.0243 1\n O O47 1 0.8035 0.1995 0.5243 1\n O O48 1 0.3167 0.7835 0.1938 1\n O O49 1 0.1833 0.7835 0.6938 1\n O O50 1 0.6833 0.2165 0.8062 1\n O O51 1 0.8167 0.2165 0.3062 1\n O O52 1 0.0649 0.6840 0.0838 1\n O O53 1 0.4351 0.6840 0.5838 1\n O O54 1 0.9351 0.3160 0.9162 1\n O O55 1 0.5649 0.3160 0.4162 1\n O O56 1 0.1679 0.3949 0.0867 1\n O O57 1 0.3321 0.3949 0.5867 1\n O O58 1 0.8321 0.6051 0.9133 1\n O O59 1 0.6679 0.6051 0.4133 1\n O O60 1 0.1613 0.8260 0.8939 1\n O O61 1 0.3387 0.8260 0.3939 1\n O O62 1 0.8387 0.1740 0.1061 1\n O O63 1 0.6613 0.1740 0.6061 1\n O O64 1 0.7787 0.7397 0.2078 1\n O O65 1 0.7213 0.7397 0.7078 1\n O O66 1 0.2213 0.2603 0.7922 1\n O O67 1 0.2787 0.2603 0.2922 1\n O O68 1 0.9218 0.7188 0.1325 1\n O O69 1 0.5782 0.7188 0.6325 1\n O O70 1 0.0782 0.2812 0.8675 1\n O O71 1 0.4218 0.2812 0.3675 1\n O O72 1 0.8237 0.9506 0.9512 1\n O O73 1 0.6763 0.9506 0.4512 1\n O O74 1 0.1763 0.0494 0.0488 1\n O O75 1 0.3237 0.0494 0.5488 1\n O O76 1 0.9486 0.9018 0.3778 1\n O O77 1 0.5514 0.9018 0.8778 1\n O O78 1 0.0514 0.0982 0.6222 1\n O O79 1 0.4486 0.0982 0.1222 1\n O O80 1 0.0946 0.0050 0.2914 1\n O O81 1 0.4054 0.0050 0.7914 1\n O O82 1 0.9054 0.9950 0.7086 1\n O O83 1 0.5946 0.9950 0.2086 1\n O O84 1 0.0230 0.6905 0.2986 1\n O O85 1 0.4770 0.6905 0.7986 1\n O O86 1 0.9770 0.3095 0.7014 1\n O O87 1 0.5230 0.3095 0.2014 1\n O O88 1 0.9828 0.3174 0.1977 1\n O O89 1 0.5172 0.3174 0.6977 1\n O O90 1 0.0172 0.6826 0.8023 1\n O O91 1 0.4828 0.6826 0.3023 1\n", + "output": "data_image0\n_chemical_formula_structural La4V4I20O63\n_chemical_formula_sum \"La4 V4 I20 O63\"\n_cell_length_a 18.3694\n_cell_length_b 7.5922\n_cell_length_c 12.7665\n_cell_angle_alpha 55.9085\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2334 0.0079 0.2417 1.0000\n La La2 1.0000 0.2666 0.0079 0.7417 1.0000\n La La3 1.0000 0.7666 0.9921 0.7583 1.0000\n La La4 1.0000 0.7334 0.9921 0.2583 1.0000\n V V1 1.0000 0.9990 0.4991 0.2315 1.0000\n V V2 1.0000 0.5010 0.4991 0.7315 1.0000\n V V3 1.0000 0.0010 0.5009 0.7685 1.0000\n V V4 1.0000 0.4990 0.5009 0.2685 1.0000\n I I1 1.0000 0.1240 0.4612 0.4365 1.0000\n I I2 1.0000 0.3760 0.4612 0.9365 1.0000\n I I3 1.0000 0.8760 0.5388 0.5635 1.0000\n I I4 1.0000 0.6240 0.5388 0.0635 1.0000\n I I5 1.0000 0.3704 0.8753 0.0521 1.0000\n I I6 1.0000 0.1296 0.8753 0.5521 1.0000\n I I7 1.0000 0.6296 0.1247 0.9479 1.0000\n I I8 1.0000 0.8704 0.1247 0.4479 1.0000\n I I9 1.0000 0.1639 0.6543 0.0661 1.0000\n I I10 1.0000 0.3361 0.6543 0.5661 1.0000\n I I11 1.0000 0.8361 0.3457 0.9339 1.0000\n I I12 1.0000 0.6639 0.3457 0.4339 1.0000\n I I13 1.0000 0.8252 0.6874 0.1014 1.0000\n I I14 1.0000 0.6748 0.6874 0.6014 1.0000\n I I15 1.0000 0.1748 0.3126 0.8986 1.0000\n I I16 1.0000 0.3252 0.3126 0.3986 1.0000\n I I17 1.0000 0.0048 0.9783 0.2411 1.0000\n I I18 1.0000 0.4952 0.9783 0.7411 1.0000\n I I19 1.0000 0.9952 0.0217 0.7589 1.0000\n I I20 1.0000 0.5048 0.0217 0.2589 1.0000\n O O1 1.0000 0.0881 0.3504 0.3487 1.0000\n O O2 1.0000 0.4119 0.3504 0.8487 1.0000\n O O3 1.0000 0.9119 0.6496 0.6513 1.0000\n O O4 1.0000 0.5881 0.6496 0.1513 1.0000\n O O5 1.0000 0.1866 0.6503 0.3126 1.0000\n O O6 1.0000 0.3134 0.6503 0.8126 1.0000\n O O7 1.0000 0.8134 0.3497 0.6874 1.0000\n O O8 1.0000 0.6866 0.3497 0.1874 1.0000\n O O9 1.0000 0.1941 0.2518 0.5235 1.0000\n O O10 1.0000 0.3059 0.2518 0.0235 1.0000\n O O11 1.0000 0.8059 0.7482 0.4765 1.0000\n O O12 1.0000 0.6941 0.7482 0.9765 1.0000\n O O13 1.0000 0.4293 0.6398 0.1123 1.0000\n O O14 1.0000 0.0707 0.6398 0.6123 1.0000\n O O15 1.0000 0.5707 0.3602 0.8877 1.0000\n O O16 1.0000 0.9293 0.3602 0.3877 1.0000\n O O17 1.0000 0.3035 0.8005 0.9757 1.0000\n O O18 1.0000 0.1965 0.8005 0.4757 1.0000\n O O19 1.0000 0.6965 0.1995 0.0243 1.0000\n O O20 1.0000 0.8035 0.1995 0.5243 1.0000\n O O21 1.0000 0.3167 0.7835 0.1938 1.0000\n O O22 1.0000 0.1833 0.7835 0.6938 1.0000\n O O23 1.0000 0.6833 0.2165 0.8062 1.0000\n O O24 1.0000 0.8167 0.2165 0.3062 1.0000\n O O25 1.0000 0.0649 0.6840 0.0838 1.0000\n O O26 1.0000 0.4351 0.6840 0.5838 1.0000\n O O27 1.0000 0.9351 0.3160 0.9162 1.0000\n O O28 1.0000 0.5649 0.3160 0.4162 1.0000\n O O29 1.0000 0.1679 0.3949 0.0867 1.0000\n O O30 1.0000 0.3321 0.3949 0.5867 1.0000\n O O31 1.0000 0.8321 0.6051 0.9133 1.0000\n O O32 1.0000 0.6679 0.6051 0.4133 1.0000\n O O33 1.0000 0.1613 0.8260 0.8939 1.0000\n O O34 1.0000 0.3387 0.8260 0.3939 1.0000\n O O35 1.0000 0.8387 0.1740 0.1061 1.0000\n O O36 1.0000 0.6613 0.1740 0.6061 1.0000\n O O37 1.0000 0.7787 0.7397 0.2078 1.0000\n O O38 1.0000 0.7213 0.7397 0.7078 1.0000\n O O39 1.0000 0.2213 0.2603 0.7922 1.0000\n O O40 1.0000 0.2787 0.2603 0.2922 1.0000\n O O41 1.0000 0.9218 0.7188 0.1325 1.0000\n O O42 1.0000 0.5782 0.7188 0.6325 1.0000\n O O43 1.0000 0.4218 0.2812 0.3675 1.0000\n O O44 1.0000 0.8237 0.9506 0.9512 1.0000\n O O45 1.0000 0.6763 0.9506 0.4512 1.0000\n O O46 1.0000 0.1763 0.0494 0.0488 1.0000\n O O47 1.0000 0.3237 0.0494 0.5488 1.0000\n O O48 1.0000 0.9486 0.9018 0.3778 1.0000\n O O49 1.0000 0.5514 0.9018 0.8778 1.0000\n O O50 1.0000 0.0514 0.0982 0.6222 1.0000\n O O51 1.0000 0.4486 0.0982 0.1222 1.0000\n O O52 1.0000 0.0946 0.0050 0.2914 1.0000\n O O53 1.0000 0.4054 0.0050 0.7914 1.0000\n O O54 1.0000 0.9054 0.9950 0.7086 1.0000\n O O55 1.0000 0.5946 0.9950 0.2086 1.0000\n O O56 1.0000 0.0230 0.6905 0.2986 1.0000\n O O57 1.0000 0.4770 0.6905 0.7986 1.0000\n O O58 1.0000 0.9770 0.3095 0.7014 1.0000\n O O59 1.0000 0.5230 0.3095 0.2014 1.0000\n O O60 1.0000 0.9828 0.3174 0.1977 1.0000\n O O61 1.0000 0.5172 0.3174 0.6977 1.0000\n O O62 1.0000 0.0172 0.6826 0.8023 1.0000\n O O63 1.0000 0.4828 0.6826 0.3023 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 38 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2SnH2Cl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3741\n_cell_length_b 9.2784\n_cell_length_c 12.1743\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SnH2Cl4O\n_chemical_formula_sum 'K8 Sn4 H8 Cl16 O4'\n_cell_volume 945.9226\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6301 0.9824 0.8157 1\n K K1 1 0.8699 0.5176 0.3157 1\n K K2 1 0.3699 0.4824 0.1843 1\n K K3 1 0.1301 0.0176 0.6843 1\n K K4 1 0.3699 0.0176 0.1843 1\n K K5 1 0.1301 0.4824 0.6843 1\n K K6 1 0.6301 0.5176 0.8157 1\n K K7 1 0.8699 0.9824 0.3157 1\n Sn Sn8 1 0.0083 0.2500 0.0100 1\n Sn Sn9 1 0.4917 0.2500 0.5100 1\n Sn Sn10 1 0.9917 0.7500 0.9900 1\n Sn Sn11 1 0.5083 0.7500 0.4900 1\n H H12 1 0.5774 0.7500 0.0401 1\n H H13 1 0.9226 0.7500 0.5401 1\n H H14 1 0.4226 0.2500 0.9599 1\n H H15 1 0.0774 0.2500 0.4599 1\n H H16 1 0.4375 0.7500 0.9554 1\n H H17 1 0.0625 0.7500 0.4554 1\n H H18 1 0.5625 0.2500 0.0446 1\n H H19 1 0.9375 0.2500 0.5446 1\n Cl Cl20 1 0.8940 0.2500 0.8072 1\n Cl Cl21 1 0.6060 0.2500 0.3072 1\n Cl Cl22 1 0.1060 0.7500 0.1928 1\n Cl Cl23 1 0.3940 0.7500 0.6928 1\n Cl Cl24 1 0.7943 0.0533 0.0572 1\n Cl Cl25 1 0.7057 0.4467 0.5572 1\n Cl Cl26 1 0.2057 0.5533 0.9428 1\n Cl Cl27 1 0.2943 0.9467 0.4428 1\n Cl Cl28 1 0.2057 0.9467 0.9428 1\n Cl Cl29 1 0.2943 0.5533 0.4428 1\n Cl Cl30 1 0.7943 0.4467 0.0572 1\n Cl Cl31 1 0.7057 0.0533 0.5572 1\n Cl Cl32 1 0.8990 0.7500 0.7350 1\n Cl Cl33 1 0.6010 0.7500 0.2350 1\n Cl Cl34 1 0.1010 0.2500 0.2650 1\n Cl Cl35 1 0.3990 0.2500 0.7650 1\n O O36 1 0.5540 0.7500 0.9606 1\n O O37 1 0.9460 0.7500 0.4606 1\n O O38 1 0.4461 0.2500 0.0394 1\n O O39 1 0.0539 0.2500 0.5394 1\n", + "output": "data_image0\n_chemical_formula_structural K8Sn4H8Cl16O3\n_chemical_formula_sum \"K8 Sn4 H8 Cl16 O3\"\n_cell_length_a 8.3741\n_cell_length_b 9.2784\n_cell_length_c 12.1743\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6301 0.9824 0.8157 1.0000\n K K2 1.0000 0.8699 0.5176 0.3157 1.0000\n K K3 1.0000 0.3699 0.4824 0.1843 1.0000\n K K4 1.0000 0.1301 0.0176 0.6843 1.0000\n K K5 1.0000 0.3699 0.0176 0.1843 1.0000\n K K6 1.0000 0.1301 0.4824 0.6843 1.0000\n K K7 1.0000 0.6301 0.5176 0.8157 1.0000\n K K8 1.0000 0.8699 0.9824 0.3157 1.0000\n Sn Sn1 1.0000 0.0083 0.2500 0.0100 1.0000\n Sn Sn2 1.0000 0.4917 0.2500 0.5100 1.0000\n Sn Sn3 1.0000 0.9917 0.7500 0.9900 1.0000\n Sn Sn4 1.0000 0.5083 0.7500 0.4900 1.0000\n H H1 1.0000 0.5774 0.7500 0.0401 1.0000\n H H2 1.0000 0.9226 0.7500 0.5401 1.0000\n H H3 1.0000 0.4226 0.2500 0.9599 1.0000\n H H4 1.0000 0.0774 0.2500 0.4599 1.0000\n H H5 1.0000 0.4375 0.7500 0.9554 1.0000\n H H6 1.0000 0.0625 0.7500 0.4554 1.0000\n H H7 1.0000 0.5625 0.2500 0.0446 1.0000\n H H8 1.0000 0.9375 0.2500 0.5446 1.0000\n Cl Cl1 1.0000 0.8940 0.2500 0.8072 1.0000\n Cl Cl2 1.0000 0.6060 0.2500 0.3072 1.0000\n Cl Cl3 1.0000 0.1060 0.7500 0.1928 1.0000\n Cl Cl4 1.0000 0.3940 0.7500 0.6928 1.0000\n Cl Cl5 1.0000 0.7943 0.0533 0.0572 1.0000\n Cl Cl6 1.0000 0.7057 0.4467 0.5572 1.0000\n Cl Cl7 1.0000 0.2057 0.5533 0.9428 1.0000\n Cl Cl8 1.0000 0.2943 0.9467 0.4428 1.0000\n Cl Cl9 1.0000 0.2057 0.9467 0.9428 1.0000\n Cl Cl10 1.0000 0.2943 0.5533 0.4428 1.0000\n Cl Cl11 1.0000 0.7943 0.4467 0.0572 1.0000\n Cl Cl12 1.0000 0.7057 0.0533 0.5572 1.0000\n Cl Cl13 1.0000 0.8990 0.7500 0.7350 1.0000\n Cl Cl14 1.0000 0.6010 0.7500 0.2350 1.0000\n Cl Cl15 1.0000 0.1010 0.2500 0.2650 1.0000\n Cl Cl16 1.0000 0.3990 0.2500 0.7650 1.0000\n O O1 1.0000 0.5540 0.7500 0.9606 1.0000\n O O2 1.0000 0.9460 0.7500 0.4606 1.0000\n O O3 1.0000 0.0539 0.2500 0.5394 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 43 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_InAs2NO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9728\n_cell_length_b 8.7418\n_cell_length_c 10.9483\n_cell_angle_alpha 87.0106\n_cell_angle_beta 85.0154\n_cell_angle_gamma 73.7447\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAs2NO7\n_chemical_formula_sum 'In4 As8 N4 O28'\n_cell_volume 729.4790\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.2319 0.2751 0.5642 1\n In In1 1 0.7681 0.7249 0.4358 1\n In In2 1 0.7494 0.2172 0.1143 1\n In In3 1 0.2506 0.7828 0.8857 1\n As As4 1 0.9282 0.3381 0.3436 1\n As As5 1 0.0718 0.6619 0.6564 1\n As As6 1 0.6532 0.1510 0.4309 1\n As As7 1 0.3468 0.8490 0.5691 1\n As As8 1 0.3745 0.3476 0.9322 1\n As As9 1 0.6255 0.6524 0.0678 1\n As As10 1 0.0577 0.2028 0.8724 1\n As As11 1 0.9423 0.7972 0.1276 1\n N N12 1 0.3316 0.5526 0.3184 1\n N N13 1 0.6684 0.4474 0.6816 1\n N N14 1 0.6272 0.0165 0.7875 1\n N N15 1 0.3728 0.9835 0.2125 1\n O O16 1 0.7747 0.5185 0.3391 1\n O O17 1 0.2253 0.4815 0.6609 1\n O O18 1 0.1134 0.3554 0.4001 1\n O O19 1 0.8866 0.6446 0.5999 1\n O O20 1 0.9651 0.2501 0.2038 1\n O O21 1 0.0349 0.7499 0.7962 1\n O O22 1 0.8493 0.2071 0.4498 1\n O O23 1 0.1507 0.7929 0.5502 1\n O O24 1 0.7004 0.9631 0.4935 1\n O O25 1 0.2996 0.0369 0.5065 1\n O O26 1 0.4967 0.2773 0.5221 1\n O O27 1 0.5033 0.7227 0.4779 1\n O O28 1 0.6089 0.1690 0.2800 1\n O O29 1 0.3911 0.8310 0.7200 1\n O O30 1 0.4072 0.5240 0.8925 1\n O O31 1 0.5928 0.4760 0.1075 1\n O O32 1 0.4885 0.2190 0.0349 1\n O O33 1 0.5115 0.7810 0.9651 1\n O O34 1 0.5175 0.1273 0.7639 1\n O O35 1 0.4825 0.8727 0.2361 1\n O O36 1 0.1532 0.3528 0.9307 1\n O O37 1 0.8468 0.6472 0.0693 1\n O O38 1 0.1780 0.0294 0.9342 1\n O O39 1 0.8220 0.9706 0.0658 1\n O O40 1 0.8479 0.2729 0.9326 1\n O O41 1 0.1521 0.7271 0.0674 1\n O O42 1 0.0707 0.2148 0.7174 1\n O O43 1 0.9293 0.7852 0.2826 1\n", + "output": "data_image0\n_chemical_formula_structural In4As8N4O27\n_chemical_formula_sum \"In4 As8 N4 O27\"\n_cell_length_a 7.9728\n_cell_length_b 8.7418\n_cell_length_c 10.9483\n_cell_angle_alpha 87.0106\n_cell_angle_beta 85.0154\n_cell_angle_gamma 73.7447\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.2319 0.2751 0.5642 1.0000\n In In2 1.0000 0.7681 0.7249 0.4358 1.0000\n In In3 1.0000 0.7494 0.2172 0.1143 1.0000\n In In4 1.0000 0.2506 0.7828 0.8857 1.0000\n As As1 1.0000 0.9282 0.3381 0.3436 1.0000\n As As2 1.0000 0.0718 0.6619 0.6564 1.0000\n As As3 1.0000 0.6532 0.1510 0.4309 1.0000\n As As4 1.0000 0.3468 0.8490 0.5691 1.0000\n As As5 1.0000 0.3745 0.3476 0.9322 1.0000\n As As6 1.0000 0.6255 0.6524 0.0678 1.0000\n As As7 1.0000 0.0577 0.2028 0.8724 1.0000\n As As8 1.0000 0.9423 0.7972 0.1276 1.0000\n N N1 1.0000 0.3316 0.5526 0.3184 1.0000\n N N2 1.0000 0.6684 0.4474 0.6816 1.0000\n N N3 1.0000 0.6272 0.0165 0.7875 1.0000\n N N4 1.0000 0.3728 0.9835 0.2125 1.0000\n O O1 1.0000 0.7747 0.5185 0.3391 1.0000\n O O2 1.0000 0.2253 0.4815 0.6609 1.0000\n O O3 1.0000 0.1134 0.3554 0.4001 1.0000\n O O4 1.0000 0.8866 0.6446 0.5999 1.0000\n O O5 1.0000 0.9651 0.2501 0.2038 1.0000\n O O6 1.0000 0.0349 0.7499 0.7962 1.0000\n O O7 1.0000 0.8493 0.2071 0.4498 1.0000\n O O8 1.0000 0.1507 0.7929 0.5502 1.0000\n O O9 1.0000 0.7004 0.9631 0.4935 1.0000\n O O10 1.0000 0.2996 0.0369 0.5065 1.0000\n O O11 1.0000 0.4967 0.2773 0.5221 1.0000\n O O12 1.0000 0.5033 0.7227 0.4779 1.0000\n O O13 1.0000 0.6089 0.1690 0.2800 1.0000\n O O14 1.0000 0.3911 0.8310 0.7200 1.0000\n O O15 1.0000 0.4072 0.5240 0.8925 1.0000\n O O16 1.0000 0.5928 0.4760 0.1075 1.0000\n O O17 1.0000 0.4885 0.2190 0.0349 1.0000\n O O18 1.0000 0.5115 0.7810 0.9651 1.0000\n O O19 1.0000 0.5175 0.1273 0.7639 1.0000\n O O20 1.0000 0.4825 0.8727 0.2361 1.0000\n O O21 1.0000 0.1532 0.3528 0.9307 1.0000\n O O22 1.0000 0.8468 0.6472 0.0693 1.0000\n O O23 1.0000 0.1780 0.0294 0.9342 1.0000\n O O24 1.0000 0.8220 0.9706 0.0658 1.0000\n O O25 1.0000 0.8479 0.2729 0.9326 1.0000\n O O26 1.0000 0.1521 0.7271 0.0674 1.0000\n O O27 1.0000 0.0707 0.2148 0.7174 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 43 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2YHC2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3811\n_cell_length_b 9.3811\n_cell_length_c 11.4860\n_cell_angle_alpha 84.3856\n_cell_angle_beta 84.3856\n_cell_angle_gamma 38.5338\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2YHC2O7\n_chemical_formula_sum 'Na8 Y4 H4 C8 O28'\n_cell_volume 626.3247\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4909 0.2872 0.3816 1\n Na Na1 1 0.7128 0.5091 0.1184 1\n Na Na2 1 0.5091 0.7128 0.6184 1\n Na Na3 1 0.2872 0.4909 0.8816 1\n Na Na4 1 0.1764 0.3553 0.6423 1\n Na Na5 1 0.6447 0.8236 0.8577 1\n Na Na6 1 0.8236 0.6447 0.3577 1\n Na Na7 1 0.3553 0.1764 0.1423 1\n Y Y8 1 0.7814 0.0976 0.6309 1\n Y Y9 1 0.9024 0.2186 0.8691 1\n Y Y10 1 0.2186 0.9024 0.3691 1\n Y Y11 1 0.0976 0.7814 0.1309 1\n H H12 1 0.9407 0.2609 0.6235 1\n H H13 1 0.7391 0.0593 0.8765 1\n H H14 1 0.0593 0.7391 0.3765 1\n H H15 1 0.2609 0.9407 0.1235 1\n C C16 1 0.2327 0.6382 0.6163 1\n C C17 1 0.3618 0.7673 0.8837 1\n C C18 1 0.7673 0.3618 0.3837 1\n C C19 1 0.6382 0.2327 0.1163 1\n C C20 1 0.2825 0.1338 0.4217 1\n C C21 1 0.8662 0.7175 0.0783 1\n C C22 1 0.7175 0.8662 0.5783 1\n C C23 1 0.1338 0.2825 0.9217 1\n O O24 1 0.1807 0.8058 0.5655 1\n O O25 1 0.1942 0.8193 0.9345 1\n O O26 1 0.8193 0.1942 0.4345 1\n O O27 1 0.8058 0.1807 0.0655 1\n O O28 1 0.6930 0.0947 0.2001 1\n O O29 1 0.9053 0.3070 0.2999 1\n O O30 1 0.3070 0.9053 0.7999 1\n O O31 1 0.0947 0.6930 0.7001 1\n O O32 1 0.0128 0.3836 0.8271 1\n O O33 1 0.6164 0.9872 0.6729 1\n O O34 1 0.9872 0.6164 0.1729 1\n O O35 1 0.3836 0.0128 0.3271 1\n O O36 1 0.4085 0.4313 0.5832 1\n O O37 1 0.5687 0.5915 0.9168 1\n O O38 1 0.5915 0.5687 0.4168 1\n O O39 1 0.4313 0.4085 0.0832 1\n O O40 1 0.2408 0.2976 0.4340 1\n O O41 1 0.7024 0.7592 0.0660 1\n O O42 1 0.7592 0.7024 0.5660 1\n O O43 1 0.2976 0.2408 0.9340 1\n O O44 1 0.7810 0.9192 0.4963 1\n O O45 1 0.0808 0.2190 0.0037 1\n O O46 1 0.2190 0.0808 0.5037 1\n O O47 1 0.9192 0.7810 0.9963 1\n O O48 1 0.8263 0.2983 0.6755 1\n O O49 1 0.7017 0.1737 0.8245 1\n O O50 1 0.1737 0.7017 0.3245 1\n O O51 1 0.2983 0.8263 0.1755 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Y4H4C8O27\n_chemical_formula_sum \"Na8 Y4 H4 C8 O27\"\n_cell_length_a 9.3811\n_cell_length_b 9.3811\n_cell_length_c 11.4860\n_cell_angle_alpha 84.3856\n_cell_angle_beta 84.3856\n_cell_angle_gamma 38.5338\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4909 0.2872 0.3816 1.0000\n Na Na2 1.0000 0.7128 0.5091 0.1184 1.0000\n Na Na3 1.0000 0.5091 0.7128 0.6184 1.0000\n Na Na4 1.0000 0.2872 0.4909 0.8816 1.0000\n Na Na5 1.0000 0.1764 0.3553 0.6423 1.0000\n Na Na6 1.0000 0.6447 0.8236 0.8577 1.0000\n Na Na7 1.0000 0.8236 0.6447 0.3577 1.0000\n Na Na8 1.0000 0.3553 0.1764 0.1423 1.0000\n Y Y1 1.0000 0.7814 0.0976 0.6309 1.0000\n Y Y2 1.0000 0.9024 0.2186 0.8691 1.0000\n Y Y3 1.0000 0.2186 0.9024 0.3691 1.0000\n Y Y4 1.0000 0.0976 0.7814 0.1309 1.0000\n H H1 1.0000 0.9407 0.2609 0.6235 1.0000\n H H2 1.0000 0.7391 0.0593 0.8765 1.0000\n H H3 1.0000 0.0593 0.7391 0.3765 1.0000\n H H4 1.0000 0.2609 0.9407 0.1235 1.0000\n C C1 1.0000 0.2327 0.6382 0.6163 1.0000\n C C2 1.0000 0.3618 0.7673 0.8837 1.0000\n C C3 1.0000 0.7673 0.3618 0.3837 1.0000\n C C4 1.0000 0.6382 0.2327 0.1163 1.0000\n C C5 1.0000 0.2825 0.1338 0.4217 1.0000\n C C6 1.0000 0.8662 0.7175 0.0783 1.0000\n C C7 1.0000 0.7175 0.8662 0.5783 1.0000\n C C8 1.0000 0.1338 0.2825 0.9217 1.0000\n O O1 1.0000 0.1807 0.8058 0.5655 1.0000\n O O2 1.0000 0.1942 0.8193 0.9345 1.0000\n O O3 1.0000 0.8193 0.1942 0.4345 1.0000\n O O4 1.0000 0.8058 0.1807 0.0655 1.0000\n O O5 1.0000 0.6930 0.0947 0.2001 1.0000\n O O6 1.0000 0.9053 0.3070 0.2999 1.0000\n O O7 1.0000 0.3070 0.9053 0.7999 1.0000\n O O8 1.0000 0.0947 0.6930 0.7001 1.0000\n O O9 1.0000 0.0128 0.3836 0.8271 1.0000\n O O10 1.0000 0.6164 0.9872 0.6729 1.0000\n O O11 1.0000 0.9872 0.6164 0.1729 1.0000\n O O12 1.0000 0.3836 0.0128 0.3271 1.0000\n O O13 1.0000 0.4085 0.4313 0.5832 1.0000\n O O14 1.0000 0.5687 0.5915 0.9168 1.0000\n O O15 1.0000 0.5915 0.5687 0.4168 1.0000\n O O16 1.0000 0.4313 0.4085 0.0832 1.0000\n O O17 1.0000 0.2408 0.2976 0.4340 1.0000\n O O18 1.0000 0.7024 0.7592 0.0660 1.0000\n O O19 1.0000 0.7592 0.7024 0.5660 1.0000\n O O20 1.0000 0.7810 0.9192 0.4963 1.0000\n O O21 1.0000 0.0808 0.2190 0.0037 1.0000\n O O22 1.0000 0.2190 0.0808 0.5037 1.0000\n O O23 1.0000 0.9192 0.7810 0.9963 1.0000\n O O24 1.0000 0.8263 0.2983 0.6755 1.0000\n O O25 1.0000 0.7017 0.1737 0.8245 1.0000\n O O26 1.0000 0.1737 0.7017 0.3245 1.0000\n O O27 1.0000 0.2983 0.8263 0.1755 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Lu2Zn17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6499\n_cell_length_b 8.9549\n_cell_length_c 8.9899\n_cell_angle_alpha 60.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2Zn17\n_chemical_formula_sum 'Lu4 Zn34'\n_cell_volume 603.8368\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.2500 0.9994 0.0011 1\n Lu Lu1 1 0.7500 0.0006 0.9989 1\n Lu Lu2 1 0.7500 0.6662 0.6676 1\n Lu Lu3 1 0.2500 0.3338 0.3324 1\n Zn Zn4 1 0.4026 0.6668 0.6664 1\n Zn Zn5 1 0.5974 0.3332 0.3336 1\n Zn Zn6 1 0.9026 0.3332 0.3336 1\n Zn Zn7 1 0.0974 0.6668 0.6664 1\n Zn Zn8 1 0.5000 0.0000 0.5000 1\n Zn Zn9 1 0.5000 0.5000 0.0000 1\n Zn Zn10 1 0.5000 0.5000 0.5000 1\n Zn Zn11 1 0.0000 0.0000 0.5000 1\n Zn Zn12 1 0.0000 0.5000 0.0000 1\n Zn Zn13 1 0.0000 0.5000 0.5000 1\n Zn Zn14 1 0.2500 0.9713 0.3594 1\n Zn Zn15 1 0.2500 0.6698 0.9711 1\n Zn Zn16 1 0.2500 0.3586 0.6696 1\n Zn Zn17 1 0.2500 0.9718 0.6696 1\n Zn Zn18 1 0.2500 0.6694 0.3594 1\n Zn Zn19 1 0.2500 0.3591 0.9711 1\n Zn Zn20 1 0.7500 0.0287 0.6406 1\n Zn Zn21 1 0.7500 0.3302 0.0289 1\n Zn Zn22 1 0.7500 0.6414 0.3304 1\n Zn Zn23 1 0.7500 0.0282 0.3304 1\n Zn Zn24 1 0.7500 0.3306 0.6406 1\n Zn Zn25 1 0.7500 0.6409 0.0289 1\n Zn Zn26 1 0.5156 0.3237 0.8381 1\n Zn Zn27 1 0.5157 0.8380 0.3240 1\n Zn Zn28 1 0.5156 0.8382 0.8381 1\n Zn Zn29 1 0.4844 0.6763 0.1619 1\n Zn Zn30 1 0.4843 0.1620 0.6760 1\n Zn Zn31 1 0.4844 0.1618 0.1619 1\n Zn Zn32 1 0.0156 0.6763 0.1619 1\n Zn Zn33 1 0.0157 0.1620 0.6760 1\n Zn Zn34 1 0.0156 0.1618 0.1619 1\n Zn Zn35 1 0.9844 0.3237 0.8381 1\n Zn Zn36 1 0.9843 0.8380 0.3240 1\n Zn Zn37 1 0.9844 0.8382 0.8381 1\n", + "output": "data_image0\n_chemical_formula_structural Lu4Zn33\n_chemical_formula_sum \"Lu4 Zn33\"\n_cell_length_a 8.6499\n_cell_length_b 8.9549\n_cell_length_c 8.9899\n_cell_angle_alpha 60.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.2500 0.9994 0.0011 1.0000\n Lu Lu2 1.0000 0.7500 0.0006 0.9989 1.0000\n Lu Lu3 1.0000 0.7500 0.6662 0.6676 1.0000\n Lu Lu4 1.0000 0.2500 0.3338 0.3324 1.0000\n Zn Zn1 1.0000 0.4026 0.6668 0.6664 1.0000\n Zn Zn2 1.0000 0.5974 0.3332 0.3336 1.0000\n Zn Zn3 1.0000 0.9026 0.3332 0.3336 1.0000\n Zn Zn4 1.0000 0.0974 0.6668 0.6664 1.0000\n Zn Zn5 1.0000 0.5000 0.0000 0.5000 1.0000\n Zn Zn6 1.0000 0.5000 0.5000 0.0000 1.0000\n Zn Zn7 1.0000 0.5000 0.5000 0.5000 1.0000\n Zn Zn8 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn9 1.0000 0.0000 0.5000 0.0000 1.0000\n Zn Zn10 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn11 1.0000 0.2500 0.9713 0.3594 1.0000\n Zn Zn12 1.0000 0.2500 0.6698 0.9711 1.0000\n Zn Zn13 1.0000 0.2500 0.3586 0.6696 1.0000\n Zn Zn14 1.0000 0.2500 0.9718 0.6696 1.0000\n Zn Zn15 1.0000 0.2500 0.6694 0.3594 1.0000\n Zn Zn16 1.0000 0.2500 0.3591 0.9711 1.0000\n Zn Zn17 1.0000 0.7500 0.0287 0.6406 1.0000\n Zn Zn18 1.0000 0.7500 0.3302 0.0289 1.0000\n Zn Zn19 1.0000 0.7500 0.6414 0.3304 1.0000\n Zn Zn20 1.0000 0.7500 0.0282 0.3304 1.0000\n Zn Zn21 1.0000 0.7500 0.3306 0.6406 1.0000\n Zn Zn22 1.0000 0.7500 0.6409 0.0289 1.0000\n Zn Zn23 1.0000 0.5156 0.3237 0.8381 1.0000\n Zn Zn24 1.0000 0.5157 0.8380 0.3240 1.0000\n Zn Zn25 1.0000 0.5156 0.8382 0.8381 1.0000\n Zn Zn26 1.0000 0.4844 0.6763 0.1619 1.0000\n Zn Zn27 1.0000 0.4843 0.1620 0.6760 1.0000\n Zn Zn28 1.0000 0.0156 0.6763 0.1619 1.0000\n Zn Zn29 1.0000 0.0157 0.1620 0.6760 1.0000\n Zn Zn30 1.0000 0.0156 0.1618 0.1619 1.0000\n Zn Zn31 1.0000 0.9844 0.3237 0.8381 1.0000\n Zn Zn32 1.0000 0.9843 0.8380 0.3240 1.0000\n Zn Zn33 1.0000 0.9844 0.8382 0.8381 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 84 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TiSi3H30C10(N2Cl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9093\n_cell_length_b 10.4188\n_cell_length_c 12.8844\n_cell_angle_alpha 90.1187\n_cell_angle_beta 94.7122\n_cell_angle_gamma 108.3743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSi3H30C10(N2Cl)2\n_chemical_formula_sum 'Ti2 Si6 H60 C20 N8 Cl4'\n_cell_volume 1257.6006\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0117 0.5914 0.8520 1\n Ti Ti1 1 0.9883 0.4086 0.1480 1\n Si Si2 1 0.1791 0.9039 0.7782 1\n Si Si3 1 0.8209 0.0961 0.2218 1\n Si Si4 1 0.6770 0.3897 0.7615 1\n Si Si5 1 0.3230 0.6103 0.2385 1\n Si Si6 1 0.8566 0.7005 0.7292 1\n Si Si7 1 0.1434 0.2995 0.2708 1\n H H8 1 0.1690 0.8880 0.5839 1\n H H9 1 0.8310 0.1120 0.4161 1\n H H10 1 0.3428 0.9814 0.6392 1\n H H11 1 0.6572 0.0186 0.3608 1\n H H12 1 0.2835 0.8015 0.6424 1\n H H13 1 0.7165 0.1985 0.3576 1\n H H14 1 0.0392 0.0577 0.7217 1\n H H15 1 0.9608 0.9423 0.2783 1\n H H16 1 0.0800 0.0700 0.8591 1\n H H17 1 0.9200 0.9300 0.1409 1\n H H18 1 0.2139 0.1497 0.7760 1\n H H19 1 0.7861 0.8503 0.2240 1\n H H20 1 0.2902 0.9273 0.9621 1\n H H21 1 0.7098 0.0727 0.0379 1\n H H22 1 0.3609 0.8260 0.8846 1\n H H23 1 0.6391 0.1740 0.1154 1\n H H24 1 0.4160 0.0042 0.8722 1\n H H25 1 0.5840 0.9958 0.1278 1\n H H26 1 0.7755 0.2457 0.6525 1\n H H27 1 0.2245 0.7543 0.3475 1\n H H28 1 0.7947 0.2081 0.7868 1\n H H29 1 0.2053 0.7919 0.2132 1\n H H30 1 0.6248 0.1490 0.7148 1\n H H31 1 0.3752 0.8510 0.2852 1\n H H32 1 0.5530 0.4514 0.9052 1\n H H33 1 0.4470 0.5486 0.0948 1\n H H34 1 0.4868 0.2757 0.8726 1\n H H35 1 0.5132 0.7243 0.1274 1\n H H36 1 0.6513 0.3427 0.9510 1\n H H37 1 0.3487 0.6573 0.0490 1\n H H38 1 0.5920 0.4251 0.5779 1\n H H39 1 0.4080 0.5749 0.4221 1\n H H40 1 0.4523 0.3226 0.6486 1\n H H41 1 0.5477 0.6774 0.3514 1\n H H42 1 0.5119 0.5005 0.6696 1\n H H43 1 0.4881 0.4995 0.3304 1\n H H44 1 0.8770 0.8481 0.9182 1\n H H45 1 0.1230 0.1519 0.0818 1\n H H46 1 0.7639 0.9470 0.8807 1\n H H47 1 0.2361 0.0530 0.1193 1\n H H48 1 0.6894 0.7813 0.9282 1\n H H49 1 0.3106 0.2187 0.0718 1\n H H50 1 0.5997 0.7453 0.6439 1\n H H51 1 0.4003 0.2547 0.3561 1\n H H52 1 0.5268 0.7211 0.7673 1\n H H53 1 0.4732 0.2789 0.2327 1\n H H54 1 0.6043 0.8879 0.7229 1\n H H55 1 0.3957 0.1121 0.2771 1\n H H56 1 0.8131 0.8970 0.5876 1\n H H57 1 0.1869 0.1030 0.4124 1\n H H58 1 0.9404 0.8735 0.5053 1\n H H59 1 0.0596 0.1265 0.4947 1\n H H60 1 0.7550 0.7931 0.4717 1\n H H61 1 0.2450 0.2069 0.5283 1\n H H62 1 0.8815 0.5192 0.5725 1\n H H63 1 0.1185 0.4808 0.4275 1\n H H64 1 0.7949 0.5751 0.4625 1\n H H65 1 0.2051 0.4249 0.5375 1\n H H66 1 0.9807 0.6532 0.4965 1\n H H67 1 0.0193 0.3468 0.5035 1\n C C68 1 0.2497 0.8919 0.6486 1\n C C69 1 0.7503 0.1081 0.3514 1\n C C70 1 0.1219 0.0589 0.7844 1\n C C71 1 0.8781 0.9411 0.2156 1\n C C72 1 0.3239 0.9149 0.8846 1\n C C73 1 0.6761 0.0851 0.1154 1\n C C74 1 0.7245 0.2348 0.7261 1\n C C75 1 0.2755 0.7652 0.2739 1\n C C76 1 0.5846 0.3630 0.8848 1\n C C77 1 0.4154 0.6370 0.1152 1\n C C78 1 0.5475 0.4132 0.6539 1\n C C79 1 0.4525 0.5868 0.3461 1\n C C80 1 0.7725 0.8438 0.8806 1\n C C81 1 0.2275 0.1562 0.1194 1\n C C82 1 0.6144 0.7853 0.7241 1\n C C83 1 0.3856 0.2147 0.2759 1\n C C84 1 0.8376 0.8233 0.5382 1\n C C85 1 0.1624 0.1767 0.4618 1\n C C86 1 0.8767 0.6079 0.5292 1\n C C87 1 0.1233 0.3921 0.4708 1\n N N88 1 0.0309 0.7586 0.7922 1\n N N89 1 0.9691 0.2414 0.2078 1\n N N90 1 0.8299 0.5353 0.7757 1\n N N91 1 0.1701 0.4647 0.2243 1\n N N92 1 0.7536 0.7905 0.7738 1\n N N93 1 0.2464 0.2095 0.2262 1\n N N94 1 0.8426 0.7045 0.5955 1\n N N95 1 0.1574 0.2955 0.4045 1\n Cl Cl96 1 0.1839 0.5251 0.7853 1\n Cl Cl97 1 0.8161 0.4749 0.2147 1\n Cl Cl98 1 0.0356 0.6579 0.0287 1\n Cl Cl99 1 0.9644 0.3421 0.9713 1\n", + "output": "data_image0\n_chemical_formula_structural Ti2Si6H60C19N8Cl4\n_chemical_formula_sum \"Ti2 Si6 H60 C19 N8 Cl4\"\n_cell_length_a 9.9093\n_cell_length_b 10.4188\n_cell_length_c 12.8844\n_cell_angle_alpha 90.1187\n_cell_angle_beta 94.7122\n_cell_angle_gamma 108.3743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.0117 0.5914 0.8520 1.0000\n Ti Ti2 1.0000 0.9883 0.4086 0.1480 1.0000\n Si Si1 1.0000 0.1791 0.9039 0.7782 1.0000\n Si Si2 1.0000 0.8209 0.0961 0.2218 1.0000\n Si Si3 1.0000 0.6770 0.3897 0.7615 1.0000\n Si Si4 1.0000 0.3230 0.6103 0.2385 1.0000\n Si Si5 1.0000 0.8566 0.7005 0.7292 1.0000\n Si Si6 1.0000 0.1434 0.2995 0.2708 1.0000\n H H1 1.0000 0.1690 0.8880 0.5839 1.0000\n H H2 1.0000 0.8310 0.1120 0.4161 1.0000\n H H3 1.0000 0.3428 0.9814 0.6392 1.0000\n H H4 1.0000 0.6572 0.0186 0.3608 1.0000\n H H5 1.0000 0.2835 0.8015 0.6424 1.0000\n H H6 1.0000 0.7165 0.1985 0.3576 1.0000\n H H7 1.0000 0.0392 0.0577 0.7217 1.0000\n H H8 1.0000 0.9608 0.9423 0.2783 1.0000\n H H9 1.0000 0.0800 0.0700 0.8591 1.0000\n H H10 1.0000 0.9200 0.9300 0.1409 1.0000\n H H11 1.0000 0.2139 0.1497 0.7760 1.0000\n H H12 1.0000 0.7861 0.8503 0.2240 1.0000\n H H13 1.0000 0.2902 0.9273 0.9621 1.0000\n H H14 1.0000 0.7098 0.0727 0.0379 1.0000\n H H15 1.0000 0.3609 0.8260 0.8846 1.0000\n H H16 1.0000 0.6391 0.1740 0.1154 1.0000\n H H17 1.0000 0.4160 0.0042 0.8722 1.0000\n H H18 1.0000 0.5840 0.9958 0.1278 1.0000\n H H19 1.0000 0.7755 0.2457 0.6525 1.0000\n H H20 1.0000 0.2245 0.7543 0.3475 1.0000\n H H21 1.0000 0.7947 0.2081 0.7868 1.0000\n H H22 1.0000 0.2053 0.7919 0.2132 1.0000\n H H23 1.0000 0.6248 0.1490 0.7148 1.0000\n H H24 1.0000 0.3752 0.8510 0.2852 1.0000\n H H25 1.0000 0.5530 0.4514 0.9052 1.0000\n H H26 1.0000 0.4470 0.5486 0.0948 1.0000\n H H27 1.0000 0.4868 0.2757 0.8726 1.0000\n H H28 1.0000 0.5132 0.7243 0.1274 1.0000\n H H29 1.0000 0.6513 0.3427 0.9510 1.0000\n H H30 1.0000 0.3487 0.6573 0.0490 1.0000\n H H31 1.0000 0.5920 0.4251 0.5779 1.0000\n H H32 1.0000 0.4080 0.5749 0.4221 1.0000\n H H33 1.0000 0.4523 0.3226 0.6486 1.0000\n H H34 1.0000 0.5477 0.6774 0.3514 1.0000\n H H35 1.0000 0.5119 0.5005 0.6696 1.0000\n H H36 1.0000 0.4881 0.4995 0.3304 1.0000\n H H37 1.0000 0.8770 0.8481 0.9182 1.0000\n H H38 1.0000 0.1230 0.1519 0.0818 1.0000\n H H39 1.0000 0.7639 0.9470 0.8807 1.0000\n H H40 1.0000 0.2361 0.0530 0.1193 1.0000\n H H41 1.0000 0.6894 0.7813 0.9282 1.0000\n H H42 1.0000 0.3106 0.2187 0.0718 1.0000\n H H43 1.0000 0.5997 0.7453 0.6439 1.0000\n H H44 1.0000 0.4003 0.2547 0.3561 1.0000\n H H45 1.0000 0.5268 0.7211 0.7673 1.0000\n H H46 1.0000 0.4732 0.2789 0.2327 1.0000\n H H47 1.0000 0.6043 0.8879 0.7229 1.0000\n H H48 1.0000 0.3957 0.1121 0.2771 1.0000\n H H49 1.0000 0.8131 0.8970 0.5876 1.0000\n H H50 1.0000 0.1869 0.1030 0.4124 1.0000\n H H51 1.0000 0.9404 0.8735 0.5053 1.0000\n H H52 1.0000 0.0596 0.1265 0.4947 1.0000\n H H53 1.0000 0.7550 0.7931 0.4717 1.0000\n H H54 1.0000 0.2450 0.2069 0.5283 1.0000\n H H55 1.0000 0.8815 0.5192 0.5725 1.0000\n H H56 1.0000 0.1185 0.4808 0.4275 1.0000\n H H57 1.0000 0.7949 0.5751 0.4625 1.0000\n H H58 1.0000 0.2051 0.4249 0.5375 1.0000\n H H59 1.0000 0.9807 0.6532 0.4965 1.0000\n H H60 1.0000 0.0193 0.3468 0.5035 1.0000\n C C1 1.0000 0.2497 0.8919 0.6486 1.0000\n C C2 1.0000 0.7503 0.1081 0.3514 1.0000\n C C3 1.0000 0.1219 0.0589 0.7844 1.0000\n C C4 1.0000 0.8781 0.9411 0.2156 1.0000\n C C5 1.0000 0.3239 0.9149 0.8846 1.0000\n C C6 1.0000 0.6761 0.0851 0.1154 1.0000\n C C7 1.0000 0.7245 0.2348 0.7261 1.0000\n C C8 1.0000 0.2755 0.7652 0.2739 1.0000\n C C9 1.0000 0.5846 0.3630 0.8848 1.0000\n C C10 1.0000 0.4154 0.6370 0.1152 1.0000\n C C11 1.0000 0.5475 0.4132 0.6539 1.0000\n C C12 1.0000 0.4525 0.5868 0.3461 1.0000\n C C13 1.0000 0.7725 0.8438 0.8806 1.0000\n C C14 1.0000 0.2275 0.1562 0.1194 1.0000\n C C15 1.0000 0.6144 0.7853 0.7241 1.0000\n C C16 1.0000 0.3856 0.2147 0.2759 1.0000\n C C17 1.0000 0.1624 0.1767 0.4618 1.0000\n C C18 1.0000 0.8767 0.6079 0.5292 1.0000\n C C19 1.0000 0.1233 0.3921 0.4708 1.0000\n N N1 1.0000 0.0309 0.7586 0.7922 1.0000\n N N2 1.0000 0.9691 0.2414 0.2078 1.0000\n N N3 1.0000 0.8299 0.5353 0.7757 1.0000\n N N4 1.0000 0.1701 0.4647 0.2243 1.0000\n N N5 1.0000 0.7536 0.7905 0.7738 1.0000\n N N6 1.0000 0.2464 0.2095 0.2262 1.0000\n N N7 1.0000 0.8426 0.7045 0.5955 1.0000\n N N8 1.0000 0.1574 0.2955 0.4045 1.0000\n Cl Cl1 1.0000 0.1839 0.5251 0.7853 1.0000\n Cl Cl2 1.0000 0.8161 0.4749 0.2147 1.0000\n Cl Cl3 1.0000 0.0356 0.6579 0.0287 1.0000\n Cl Cl4 1.0000 0.9644 0.3421 0.9713 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H2Os3C8(SO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8471\n_cell_length_b 8.8471\n_cell_length_c 11.6875\n_cell_angle_alpha 72.8712\n_cell_angle_beta 72.8712\n_cell_angle_gamma 92.0678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2Os3C8(SO4)2\n_chemical_formula_sum 'H4 Os6 C16 S4 O16'\n_cell_volume 827.8609\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0550 0.7046 0.2059 1\n H H1 1 0.2954 0.9450 0.2941 1\n H H2 1 0.9450 0.2954 0.7941 1\n H H3 1 0.7046 0.0550 0.7059 1\n Os Os4 1 0.1667 0.8333 0.2500 1\n Os Os5 1 0.8333 0.1667 0.7500 1\n Os Os6 1 0.2074 0.5413 0.1986 1\n Os Os7 1 0.4587 0.7926 0.3014 1\n Os Os8 1 0.7926 0.4587 0.8014 1\n Os Os9 1 0.5413 0.2074 0.6986 1\n C C10 1 0.9818 0.8538 0.3725 1\n C C11 1 0.1462 0.0182 0.1275 1\n C C12 1 0.0182 0.1462 0.6275 1\n C C13 1 0.8538 0.9818 0.8725 1\n C C14 1 0.0273 0.3764 0.2857 1\n C C15 1 0.6236 0.9727 0.2143 1\n C C16 1 0.9727 0.6236 0.7143 1\n C C17 1 0.3764 0.0273 0.7857 1\n C C18 1 0.3499 0.3883 0.1924 1\n C C19 1 0.6117 0.6501 0.3076 1\n C C20 1 0.6501 0.6117 0.8076 1\n C C21 1 0.3883 0.3499 0.6924 1\n C C22 1 0.1889 0.5516 0.0367 1\n C C23 1 0.4484 0.8111 0.4633 1\n C C24 1 0.8111 0.4484 0.9633 1\n C C25 1 0.5516 0.1889 0.5367 1\n S S26 1 0.2235 0.5904 0.3898 1\n S S27 1 0.4096 0.7765 0.1102 1\n S S28 1 0.7765 0.4096 0.6102 1\n S S29 1 0.5904 0.2235 0.8898 1\n O O30 1 0.8653 0.8661 0.4470 1\n O O31 1 0.1339 0.1347 0.0530 1\n O O32 1 0.1347 0.1339 0.5530 1\n O O33 1 0.8661 0.8653 0.9470 1\n O O34 1 0.9246 0.2712 0.3366 1\n O O35 1 0.7288 0.0754 0.1634 1\n O O36 1 0.0754 0.7288 0.6634 1\n O O37 1 0.2712 0.9246 0.8366 1\n O O38 1 0.4404 0.2966 0.1884 1\n O O39 1 0.7034 0.5596 0.3116 1\n O O40 1 0.5596 0.7034 0.8116 1\n O O41 1 0.2966 0.4404 0.6884 1\n O O42 1 0.1812 0.5564 0.9384 1\n O O43 1 0.4436 0.8188 0.5616 1\n O O44 1 0.8188 0.4436 0.0616 1\n O O45 1 0.5564 0.1812 0.4384 1\n", + "output": "data_image0\n_chemical_formula_structural H4Os5C16S4O16\n_chemical_formula_sum \"H4 Os5 C16 S4 O16\"\n_cell_length_a 8.8471\n_cell_length_b 8.8471\n_cell_length_c 11.6875\n_cell_angle_alpha 72.8712\n_cell_angle_beta 72.8712\n_cell_angle_gamma 92.0678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0550 0.7046 0.2059 1.0000\n H H2 1.0000 0.2954 0.9450 0.2941 1.0000\n H H3 1.0000 0.9450 0.2954 0.7941 1.0000\n H H4 1.0000 0.7046 0.0550 0.7059 1.0000\n Os Os1 1.0000 0.8333 0.1667 0.7500 1.0000\n Os Os2 1.0000 0.2074 0.5413 0.1986 1.0000\n Os Os3 1.0000 0.4587 0.7926 0.3014 1.0000\n Os Os4 1.0000 0.7926 0.4587 0.8014 1.0000\n Os Os5 1.0000 0.5413 0.2074 0.6986 1.0000\n C C1 1.0000 0.9818 0.8538 0.3725 1.0000\n C C2 1.0000 0.1462 0.0182 0.1275 1.0000\n C C3 1.0000 0.0182 0.1462 0.6275 1.0000\n C C4 1.0000 0.8538 0.9818 0.8725 1.0000\n C C5 1.0000 0.0273 0.3764 0.2857 1.0000\n C C6 1.0000 0.6236 0.9727 0.2143 1.0000\n C C7 1.0000 0.9727 0.6236 0.7143 1.0000\n C C8 1.0000 0.3764 0.0273 0.7857 1.0000\n C C9 1.0000 0.3499 0.3883 0.1924 1.0000\n C C10 1.0000 0.6117 0.6501 0.3076 1.0000\n C C11 1.0000 0.6501 0.6117 0.8076 1.0000\n C C12 1.0000 0.3883 0.3499 0.6924 1.0000\n C C13 1.0000 0.1889 0.5516 0.0367 1.0000\n C C14 1.0000 0.4484 0.8111 0.4633 1.0000\n C C15 1.0000 0.8111 0.4484 0.9633 1.0000\n C C16 1.0000 0.5516 0.1889 0.5367 1.0000\n S S1 1.0000 0.2235 0.5904 0.3898 1.0000\n S S2 1.0000 0.4096 0.7765 0.1102 1.0000\n S S3 1.0000 0.7765 0.4096 0.6102 1.0000\n S S4 1.0000 0.5904 0.2235 0.8898 1.0000\n O O1 1.0000 0.8653 0.8661 0.4470 1.0000\n O O2 1.0000 0.1339 0.1347 0.0530 1.0000\n O O3 1.0000 0.1347 0.1339 0.5530 1.0000\n O O4 1.0000 0.8661 0.8653 0.9470 1.0000\n O O5 1.0000 0.9246 0.2712 0.3366 1.0000\n O O6 1.0000 0.7288 0.0754 0.1634 1.0000\n O O7 1.0000 0.0754 0.7288 0.6634 1.0000\n O O8 1.0000 0.2712 0.9246 0.8366 1.0000\n O O9 1.0000 0.4404 0.2966 0.1884 1.0000\n O O10 1.0000 0.7034 0.5596 0.3116 1.0000\n O O11 1.0000 0.5596 0.7034 0.8116 1.0000\n O O12 1.0000 0.2966 0.4404 0.6884 1.0000\n O O13 1.0000 0.1812 0.5564 0.9384 1.0000\n O O14 1.0000 0.4436 0.8188 0.5616 1.0000\n O O15 1.0000 0.8188 0.4436 0.0616 1.0000\n O O16 1.0000 0.5564 0.1812 0.4384 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_InRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7086\n_cell_length_b 7.7086\n_cell_length_c 10.7916\n_cell_angle_alpha 45.7727\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhO3\n_chemical_formula_sum 'In8 Rh8 O24'\n_cell_volume 459.5138\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.7448 0.5496 0.7307 1\n In In1 1 0.7552 0.5496 0.2307 1\n In In2 1 0.2552 0.4504 0.2693 1\n In In3 1 0.2448 0.4504 0.7693 1\n In In4 1 0.7342 0.0465 0.2240 1\n In In5 1 0.7658 0.0465 0.7240 1\n In In6 1 0.2658 0.9535 0.7760 1\n In In7 1 0.2342 0.9535 0.2760 1\n Rh Rh8 1 0.5000 0.0000 0.5000 1\n Rh Rh9 1 0.0000 0.0000 0.0000 1\n Rh Rh10 1 0.5000 0.5000 0.0000 1\n Rh Rh11 1 0.0000 0.5000 0.5000 1\n Rh Rh12 1 0.5000 0.0000 0.0000 1\n Rh Rh13 1 0.0000 0.0000 0.5000 1\n Rh Rh14 1 0.5000 0.5000 0.5000 1\n Rh Rh15 1 0.0000 0.5000 0.0000 1\n O O16 1 0.9732 0.3460 0.8976 1\n O O17 1 0.5268 0.3460 0.3976 1\n O O18 1 0.0268 0.6540 0.1024 1\n O O19 1 0.4732 0.6540 0.6024 1\n O O20 1 0.0396 0.1463 0.7513 1\n O O21 1 0.4604 0.1463 0.2513 1\n O O22 1 0.9604 0.8537 0.2487 1\n O O23 1 0.5396 0.8537 0.7487 1\n O O24 1 0.7525 0.9278 0.4726 1\n O O25 1 0.7475 0.9278 0.9726 1\n O O26 1 0.2475 0.0722 0.5274 1\n O O27 1 0.2525 0.0722 0.0274 1\n O O28 1 0.0961 0.2227 0.2483 1\n O O29 1 0.4039 0.2227 0.7483 1\n O O30 1 0.9039 0.7773 0.7517 1\n O O31 1 0.5961 0.7773 0.2517 1\n O O32 1 0.7493 0.4252 0.6017 1\n O O33 1 0.7507 0.4252 0.1017 1\n O O34 1 0.2507 0.5748 0.3983 1\n O O35 1 0.2493 0.5748 0.8983 1\n O O36 1 0.9023 0.2819 0.4657 1\n O O37 1 0.5977 0.2819 0.9657 1\n O O38 1 0.0977 0.7181 0.5343 1\n O O39 1 0.4023 0.7181 0.0343 1\n", + "output": "data_image0\n_chemical_formula_structural In7Rh8O24\n_chemical_formula_sum \"In7 Rh8 O24\"\n_cell_length_a 7.7086\n_cell_length_b 7.7086\n_cell_length_c 10.7916\n_cell_angle_alpha 45.7727\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.7552 0.5496 0.2307 1.0000\n In In2 1.0000 0.2552 0.4504 0.2693 1.0000\n In In3 1.0000 0.2448 0.4504 0.7693 1.0000\n In In4 1.0000 0.7342 0.0465 0.2240 1.0000\n In In5 1.0000 0.7658 0.0465 0.7240 1.0000\n In In6 1.0000 0.2658 0.9535 0.7760 1.0000\n In In7 1.0000 0.2342 0.9535 0.2760 1.0000\n Rh Rh1 1.0000 0.5000 0.0000 0.5000 1.0000\n Rh Rh2 1.0000 0.0000 0.0000 0.0000 1.0000\n Rh Rh3 1.0000 0.5000 0.5000 0.0000 1.0000\n Rh Rh4 1.0000 0.0000 0.5000 0.5000 1.0000\n Rh Rh5 1.0000 0.5000 0.0000 0.0000 1.0000\n Rh Rh6 1.0000 0.0000 0.0000 0.5000 1.0000\n Rh Rh7 1.0000 0.5000 0.5000 0.5000 1.0000\n Rh Rh8 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.9732 0.3460 0.8976 1.0000\n O O2 1.0000 0.5268 0.3460 0.3976 1.0000\n O O3 1.0000 0.0268 0.6540 0.1024 1.0000\n O O4 1.0000 0.4732 0.6540 0.6024 1.0000\n O O5 1.0000 0.0396 0.1463 0.7513 1.0000\n O O6 1.0000 0.4604 0.1463 0.2513 1.0000\n O O7 1.0000 0.9604 0.8537 0.2487 1.0000\n O O8 1.0000 0.5396 0.8537 0.7487 1.0000\n O O9 1.0000 0.7525 0.9278 0.4726 1.0000\n O O10 1.0000 0.7475 0.9278 0.9726 1.0000\n O O11 1.0000 0.2475 0.0722 0.5274 1.0000\n O O12 1.0000 0.2525 0.0722 0.0274 1.0000\n O O13 1.0000 0.0961 0.2227 0.2483 1.0000\n O O14 1.0000 0.4039 0.2227 0.7483 1.0000\n O O15 1.0000 0.9039 0.7773 0.7517 1.0000\n O O16 1.0000 0.5961 0.7773 0.2517 1.0000\n O O17 1.0000 0.7493 0.4252 0.6017 1.0000\n O O18 1.0000 0.7507 0.4252 0.1017 1.0000\n O O19 1.0000 0.2507 0.5748 0.3983 1.0000\n O O20 1.0000 0.2493 0.5748 0.8983 1.0000\n O O21 1.0000 0.9023 0.2819 0.4657 1.0000\n O O22 1.0000 0.5977 0.2819 0.9657 1.0000\n O O23 1.0000 0.0977 0.7181 0.5343 1.0000\n O O24 1.0000 0.4023 0.7181 0.0343 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AsSXeNF10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.6555\n_cell_length_b 13.6555\n_cell_length_c 15.3675\n_cell_angle_alpha 60.8630\n_cell_angle_beta 60.8630\n_cell_angle_gamma 22.2723\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsSXeNF10\n_chemical_formula_sum 'As4 S4 Xe4 N4 F40'\n_cell_volume 942.9220\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.1802 0.0166 0.0253 1\n As As1 1 0.9834 0.8198 0.4747 1\n As As2 1 0.8198 0.9834 0.9747 1\n As As3 1 0.0166 0.1802 0.5253 1\n S S4 1 0.3872 0.2210 0.3206 1\n S S5 1 0.7790 0.6128 0.1794 1\n S S6 1 0.6128 0.7790 0.6794 1\n S S7 1 0.2210 0.3872 0.8206 1\n Xe Xe8 1 0.4697 0.4137 0.1823 1\n Xe Xe9 1 0.5863 0.5303 0.3177 1\n Xe Xe10 1 0.5303 0.5863 0.8177 1\n Xe Xe11 1 0.4137 0.4697 0.6823 1\n N N12 1 0.5882 0.1371 0.2846 1\n N N13 1 0.8629 0.4118 0.2154 1\n N N14 1 0.4118 0.8629 0.7154 1\n N N15 1 0.1371 0.5882 0.7846 1\n F F16 1 0.1961 0.3427 0.4191 1\n F F17 1 0.6573 0.8039 0.0809 1\n F F18 1 0.8039 0.6573 0.5809 1\n F F19 1 0.3427 0.1961 0.9191 1\n F F20 1 0.1446 0.5091 0.2607 1\n F F21 1 0.4909 0.8554 0.2393 1\n F F22 1 0.8554 0.4909 0.7393 1\n F F23 1 0.5091 0.1446 0.7607 1\n F F24 1 0.6120 0.9372 0.3843 1\n F F25 1 0.0628 0.3880 0.1157 1\n F F26 1 0.3880 0.0628 0.6157 1\n F F27 1 0.9372 0.6120 0.8843 1\n F F28 1 0.3655 0.1593 0.2769 1\n F F29 1 0.8407 0.6345 0.2231 1\n F F30 1 0.6345 0.8407 0.7231 1\n F F31 1 0.1593 0.3655 0.7769 1\n F F32 1 0.9862 0.3116 0.9946 1\n F F33 1 0.6884 0.0138 0.5054 1\n F F34 1 0.0138 0.6884 0.0054 1\n F F35 1 0.3116 0.9862 0.4946 1\n F F36 1 0.3837 0.7086 0.0563 1\n F F37 1 0.2914 0.6163 0.4437 1\n F F38 1 0.6163 0.2914 0.9437 1\n F F39 1 0.7086 0.3837 0.5563 1\n F F40 1 0.3970 0.8938 0.9153 1\n F F41 1 0.1062 0.6030 0.5847 1\n F F42 1 0.6030 0.1062 0.0847 1\n F F43 1 0.8938 0.3970 0.4153 1\n F F44 1 0.9737 0.1236 0.1371 1\n F F45 1 0.8764 0.0263 0.3629 1\n F F46 1 0.0263 0.8764 0.8629 1\n F F47 1 0.1236 0.9737 0.6371 1\n F F48 1 0.3715 0.8807 0.0928 1\n F F49 1 0.1193 0.6285 0.4072 1\n F F50 1 0.6285 0.1193 0.9072 1\n F F51 1 0.8807 0.3715 0.5928 1\n F F52 1 0.9981 0.1379 0.9595 1\n F F53 1 0.8621 0.0019 0.5405 1\n F F54 1 0.0019 0.8621 0.0405 1\n F F55 1 0.1379 0.9981 0.4595 1\n", + "output": "data_image0\n_chemical_formula_structural As4S4Xe4N4F39\n_chemical_formula_sum \"As4 S4 Xe4 N4 F39\"\n_cell_length_a 13.6555\n_cell_length_b 13.6555\n_cell_length_c 15.3675\n_cell_angle_alpha 60.8630\n_cell_angle_beta 60.8630\n_cell_angle_gamma 22.2723\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.1802 0.0166 0.0253 1.0000\n As As2 1.0000 0.9834 0.8198 0.4747 1.0000\n As As3 1.0000 0.8198 0.9834 0.9747 1.0000\n As As4 1.0000 0.0166 0.1802 0.5253 1.0000\n S S1 1.0000 0.3872 0.2210 0.3206 1.0000\n S S2 1.0000 0.7790 0.6128 0.1794 1.0000\n S S3 1.0000 0.6128 0.7790 0.6794 1.0000\n S S4 1.0000 0.2210 0.3872 0.8206 1.0000\n Xe Xe1 1.0000 0.4697 0.4137 0.1823 1.0000\n Xe Xe2 1.0000 0.5863 0.5303 0.3177 1.0000\n Xe Xe3 1.0000 0.5303 0.5863 0.8177 1.0000\n Xe Xe4 1.0000 0.4137 0.4697 0.6823 1.0000\n N N1 1.0000 0.5882 0.1371 0.2846 1.0000\n N N2 1.0000 0.8629 0.4118 0.2154 1.0000\n N N3 1.0000 0.4118 0.8629 0.7154 1.0000\n N N4 1.0000 0.1371 0.5882 0.7846 1.0000\n F F1 1.0000 0.1961 0.3427 0.4191 1.0000\n F F2 1.0000 0.6574 0.8039 0.0809 1.0000\n F F3 1.0000 0.8039 0.6573 0.5809 1.0000\n F F4 1.0000 0.3427 0.1961 0.9191 1.0000\n F F5 1.0000 0.1446 0.5091 0.2607 1.0000\n F F6 1.0000 0.4909 0.8554 0.2393 1.0000\n F F7 1.0000 0.5091 0.1446 0.7607 1.0000\n F F8 1.0000 0.6120 0.9372 0.3843 1.0000\n F F9 1.0000 0.0628 0.3880 0.1157 1.0000\n F F10 1.0000 0.3880 0.0628 0.6157 1.0000\n F F11 1.0000 0.9372 0.6120 0.8843 1.0000\n F F12 1.0000 0.3655 0.1593 0.2769 1.0000\n F F13 1.0000 0.8407 0.6345 0.2231 1.0000\n F F14 1.0000 0.6345 0.8407 0.7231 1.0000\n F F15 1.0000 0.1593 0.3655 0.7769 1.0000\n F F16 1.0000 0.9862 0.3116 0.9946 1.0000\n F F17 1.0000 0.6884 0.0138 0.5054 1.0000\n F F18 1.0000 0.0138 0.6884 0.0054 1.0000\n F F19 1.0000 0.3116 0.9862 0.4946 1.0000\n F F20 1.0000 0.3837 0.7086 0.0563 1.0000\n F F21 1.0000 0.2914 0.6163 0.4437 1.0000\n F F22 1.0000 0.6163 0.2914 0.9437 1.0000\n F F23 1.0000 0.7086 0.3837 0.5563 1.0000\n F F24 1.0000 0.3970 0.8938 0.9153 1.0000\n F F25 1.0000 0.1062 0.6030 0.5847 1.0000\n F F26 1.0000 0.6030 0.1062 0.0847 1.0000\n F F27 1.0000 0.8938 0.3970 0.4153 1.0000\n F F28 1.0000 0.9737 0.1236 0.1371 1.0000\n F F29 1.0000 0.8764 0.0263 0.3629 1.0000\n F F30 1.0000 0.0263 0.8764 0.8629 1.0000\n F F31 1.0000 0.1236 0.9737 0.6371 1.0000\n F F32 1.0000 0.3715 0.8807 0.0928 1.0000\n F F33 1.0000 0.1193 0.6285 0.4072 1.0000\n F F34 1.0000 0.6285 0.1193 0.9072 1.0000\n F F35 1.0000 0.8807 0.3715 0.5928 1.0000\n F F36 1.0000 0.9981 0.1379 0.9595 1.0000\n F F37 1.0000 0.8621 0.0019 0.5405 1.0000\n F F38 1.0000 0.0019 0.8621 0.0405 1.0000\n F F39 1.0000 0.1379 0.9981 0.4595 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg17(SiO3)20\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3511\n_cell_length_b 10.0504\n_cell_length_c 23.2058\n_cell_angle_alpha 87.7630\n_cell_angle_beta 83.3793\n_cell_angle_gamma 70.2118\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg17(SiO3)20\n_chemical_formula_sum 'Mg17 Si20 O60'\n_cell_volume 1166.4968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7345 0.5000 0.5310 1\n Mg Mg1 1 0.2655 0.5000 0.4690 1\n Mg Mg2 1 0.1987 0.5000 0.6025 1\n Mg Mg3 1 0.8013 0.5000 0.3975 1\n Mg Mg4 1 0.6624 0.5000 0.6751 1\n Mg Mg5 1 0.3376 0.5000 0.3249 1\n Mg Mg6 1 0.1287 0.5000 0.7427 1\n Mg Mg7 1 0.8713 0.5000 0.2573 1\n Mg Mg8 1 0.5976 0.5000 0.8048 1\n Mg Mg9 1 0.4024 0.5000 0.1952 1\n Mg Mg10 1 0.0406 0.0000 0.9189 1\n Mg Mg11 1 0.9594 0.0000 0.0811 1\n Mg Mg12 1 0.5720 0.0000 0.8560 1\n Mg Mg13 1 0.4280 -0.0000 0.1440 1\n Mg Mg14 1 0.5000 -0.0000 0.0000 1\n Mg Mg15 1 0.1054 -0.0000 0.7892 1\n Mg Mg16 1 0.8946 0.0000 0.2108 1\n Si Si17 1 0.2142 0.7910 0.5332 1\n Si Si18 1 0.2526 0.2090 0.5332 1\n Si Si19 1 0.7858 0.2090 0.4668 1\n Si Si20 1 0.7474 0.7910 0.4668 1\n Si Si21 1 0.1382 0.7875 0.6674 1\n Si Si22 1 0.1944 0.2125 0.6674 1\n Si Si23 1 0.8618 0.2125 0.3326 1\n Si Si24 1 0.8056 0.7875 0.3326 1\n Si Si25 1 0.6010 0.7969 0.7365 1\n Si Si26 1 0.6625 0.2031 0.7365 1\n Si Si27 1 0.3990 0.2031 0.2635 1\n Si Si28 1 0.3375 0.7969 0.2635 1\n Si Si29 1 0.5534 0.7149 0.9327 1\n Si Si30 1 0.5139 0.2851 0.9327 1\n Si Si31 1 0.4466 0.2851 0.0673 1\n Si Si32 1 0.4861 0.7149 0.0673 1\n Si Si33 1 0.0923 0.7020 0.8636 1\n Si Si34 1 0.0442 0.2980 0.8636 1\n Si Si35 1 0.9077 0.2980 0.1364 1\n Si Si36 1 0.9558 0.7020 0.1364 1\n O O37 1 0.7878 0.5910 0.6032 1\n O O38 1 0.6089 0.4090 0.6032 1\n O O39 1 0.2122 0.4090 0.3968 1\n O O40 1 0.3911 0.5910 0.3968 1\n O O41 1 0.9463 0.8495 0.4991 1\n O O42 1 0.5546 0.1505 0.4991 1\n O O43 1 0.0537 0.1505 0.5009 1\n O O44 1 0.4454 0.8495 0.5009 1\n O O45 1 0.3194 0.6175 0.5334 1\n O O46 1 0.1472 0.3825 0.5334 1\n O O47 1 0.6806 0.3825 0.4666 1\n O O48 1 0.8528 0.6175 0.4666 1\n O O49 1 0.1442 0.8456 0.6008 1\n O O50 1 0.2549 0.1544 0.6008 1\n O O51 1 0.8558 0.1544 0.3992 1\n O O52 1 0.7451 0.8456 0.3992 1\n O O53 1 0.2506 0.6150 0.6716 1\n O O54 1 0.0777 0.3850 0.6716 1\n O O55 1 0.7494 0.3850 0.3284 1\n O O56 1 0.9223 0.6150 0.3284 1\n O O57 1 0.8326 0.8486 0.6994 1\n O O58 1 0.4680 0.1514 0.6994 1\n O O59 1 0.1674 0.1514 0.3006 1\n O O60 1 0.5320 0.8486 0.3006 1\n O O61 1 0.3187 0.8520 0.7043 1\n O O62 1 0.9770 0.1480 0.7043 1\n O O63 1 0.6813 0.1480 0.2957 1\n O O64 1 0.0230 0.8520 0.2957 1\n O O65 1 0.7163 0.6228 0.7410 1\n O O66 1 0.5426 0.3772 0.7410 1\n O O67 1 0.2837 0.3772 0.2590 1\n O O68 1 0.4574 0.6228 0.2590 1\n O O69 1 0.4931 0.8817 0.7970 1\n O O70 1 0.7099 0.1183 0.7970 1\n O O71 1 0.5069 0.1183 0.2030 1\n O O72 1 0.2901 0.8817 0.2030 1\n O O73 1 0.9598 0.9344 0.0000 1\n O O74 1 0.0402 0.0656 0.0000 1\n O O75 1 0.4522 0.8878 0.9296 1\n O O76 1 0.6182 0.1122 0.9296 1\n O O77 1 0.5478 0.1122 0.0704 1\n O O78 1 0.3818 0.8878 0.0704 1\n O O79 1 0.9816 0.8764 0.8581 1\n O O80 1 0.1603 0.1236 0.8581 1\n O O81 1 0.0184 0.1236 0.1419 1\n O O82 1 0.8397 0.8764 0.1419 1\n O O83 1 0.2104 0.6165 0.8037 1\n O O84 1 0.9859 0.3835 0.8037 1\n O O85 1 0.7896 0.3835 0.1963 1\n O O86 1 0.0141 0.6165 0.1963 1\n O O87 1 0.3548 0.6524 0.9018 1\n O O88 1 0.7434 0.3476 0.9018 1\n O O89 1 0.6452 0.3476 0.0982 1\n O O90 1 0.2566 0.6524 0.0982 1\n O O91 1 0.8515 0.6510 0.8972 1\n O O92 1 0.2512 0.3490 0.8972 1\n O O93 1 0.1485 0.3490 0.1028 1\n O O94 1 0.7488 0.6510 0.1028 1\n O O95 1 0.5662 0.6610 0.0000 1\n O O96 1 0.4338 0.3390 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg16Si20O60\n_chemical_formula_sum \"Mg16 Si20 O60\"\n_cell_length_a 5.3511\n_cell_length_b 10.0504\n_cell_length_c 23.2058\n_cell_angle_alpha 87.7630\n_cell_angle_beta 83.3793\n_cell_angle_gamma 70.2118\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7345 0.5000 0.5310 1.0000\n Mg Mg2 1.0000 0.1987 0.5000 0.6025 1.0000\n Mg Mg3 1.0000 0.8013 0.5000 0.3975 1.0000\n Mg Mg4 1.0000 0.6624 0.5000 0.6751 1.0000\n Mg Mg5 1.0000 0.3376 0.5000 0.3249 1.0000\n Mg Mg6 1.0000 0.1287 0.5000 0.7427 1.0000\n Mg Mg7 1.0000 0.8713 0.5000 0.2573 1.0000\n Mg Mg8 1.0000 0.5976 0.5000 0.8048 1.0000\n Mg Mg9 1.0000 0.4024 0.5000 0.1952 1.0000\n Mg Mg10 1.0000 0.0406 0.0000 0.9189 1.0000\n Mg Mg11 1.0000 0.9594 0.0000 0.0811 1.0000\n Mg Mg12 1.0000 0.5720 0.0000 0.8560 1.0000\n Mg Mg13 1.0000 0.4280 0.0000 0.1440 1.0000\n Mg Mg14 1.0000 0.5000 0.0000 0.0000 1.0000\n Mg Mg15 1.0000 0.1054 0.0000 0.7892 1.0000\n Mg Mg16 1.0000 0.8946 0.0000 0.2108 1.0000\n Si Si1 1.0000 0.2142 0.7910 0.5332 1.0000\n Si Si2 1.0000 0.2526 0.2090 0.5332 1.0000\n Si Si3 1.0000 0.7858 0.2090 0.4668 1.0000\n Si Si4 1.0000 0.7474 0.7910 0.4668 1.0000\n Si Si5 1.0000 0.1382 0.7875 0.6674 1.0000\n Si Si6 1.0000 0.1944 0.2125 0.6674 1.0000\n Si Si7 1.0000 0.8618 0.2125 0.3326 1.0000\n Si Si8 1.0000 0.8056 0.7875 0.3326 1.0000\n Si Si9 1.0000 0.6010 0.7969 0.7365 1.0000\n Si Si10 1.0000 0.6625 0.2031 0.7365 1.0000\n Si Si11 1.0000 0.3990 0.2031 0.2635 1.0000\n Si Si12 1.0000 0.3375 0.7969 0.2635 1.0000\n Si Si13 1.0000 0.5534 0.7149 0.9327 1.0000\n Si Si14 1.0000 0.5139 0.2851 0.9327 1.0000\n Si Si15 1.0000 0.4466 0.2851 0.0673 1.0000\n Si Si16 1.0000 0.4861 0.7149 0.0673 1.0000\n Si Si17 1.0000 0.0923 0.7020 0.8636 1.0000\n Si Si18 1.0000 0.0442 0.2980 0.8636 1.0000\n Si Si19 1.0000 0.9077 0.2980 0.1364 1.0000\n Si Si20 1.0000 0.9558 0.7020 0.1364 1.0000\n O O1 1.0000 0.7878 0.5910 0.6032 1.0000\n O O2 1.0000 0.6089 0.4090 0.6032 1.0000\n O O3 1.0000 0.2122 0.4090 0.3968 1.0000\n O O4 1.0000 0.3911 0.5910 0.3968 1.0000\n O O5 1.0000 0.9463 0.8495 0.4991 1.0000\n O O6 1.0000 0.5546 0.1505 0.4991 1.0000\n O O7 1.0000 0.0537 0.1505 0.5009 1.0000\n O O8 1.0000 0.4454 0.8495 0.5009 1.0000\n O O9 1.0000 0.3194 0.6175 0.5334 1.0000\n O O10 1.0000 0.1472 0.3825 0.5334 1.0000\n O O11 1.0000 0.6806 0.3825 0.4666 1.0000\n O O12 1.0000 0.8528 0.6175 0.4666 1.0000\n O O13 1.0000 0.1442 0.8456 0.6008 1.0000\n O O14 1.0000 0.2549 0.1544 0.6008 1.0000\n O O15 1.0000 0.8558 0.1544 0.3992 1.0000\n O O16 1.0000 0.7451 0.8456 0.3992 1.0000\n O O17 1.0000 0.2506 0.6150 0.6716 1.0000\n O O18 1.0000 0.0777 0.3850 0.6716 1.0000\n O O19 1.0000 0.7494 0.3850 0.3284 1.0000\n O O20 1.0000 0.9223 0.6150 0.3284 1.0000\n O O21 1.0000 0.8326 0.8486 0.6994 1.0000\n O O22 1.0000 0.4680 0.1514 0.6994 1.0000\n O O23 1.0000 0.1674 0.1514 0.3006 1.0000\n O O24 1.0000 0.5320 0.8486 0.3006 1.0000\n O O25 1.0000 0.3187 0.8520 0.7043 1.0000\n O O26 1.0000 0.9770 0.1480 0.7043 1.0000\n O O27 1.0000 0.6813 0.1480 0.2957 1.0000\n O O28 1.0000 0.0230 0.8520 0.2957 1.0000\n O O29 1.0000 0.7163 0.6228 0.7410 1.0000\n O O30 1.0000 0.5426 0.3772 0.7410 1.0000\n O O31 1.0000 0.2837 0.3772 0.2590 1.0000\n O O32 1.0000 0.4574 0.6228 0.2590 1.0000\n O O33 1.0000 0.4931 0.8817 0.7970 1.0000\n O O34 1.0000 0.7099 0.1183 0.7970 1.0000\n O O35 1.0000 0.5069 0.1183 0.2030 1.0000\n O O36 1.0000 0.2901 0.8817 0.2030 1.0000\n O O37 1.0000 0.9598 0.9344 0.0000 1.0000\n O O38 1.0000 0.0402 0.0656 0.0000 1.0000\n O O39 1.0000 0.4522 0.8878 0.9296 1.0000\n O O40 1.0000 0.6182 0.1122 0.9296 1.0000\n O O41 1.0000 0.5478 0.1122 0.0704 1.0000\n O O42 1.0000 0.3818 0.8878 0.0704 1.0000\n O O43 1.0000 0.9816 0.8764 0.8581 1.0000\n O O44 1.0000 0.1603 0.1236 0.8581 1.0000\n O O45 1.0000 0.0184 0.1236 0.1419 1.0000\n O O46 1.0000 0.8397 0.8764 0.1419 1.0000\n O O47 1.0000 0.2104 0.6165 0.8037 1.0000\n O O48 1.0000 0.9859 0.3835 0.8037 1.0000\n O O49 1.0000 0.7896 0.3835 0.1963 1.0000\n O O50 1.0000 0.0141 0.6165 0.1963 1.0000\n O O51 1.0000 0.3548 0.6524 0.9018 1.0000\n O O52 1.0000 0.7434 0.3476 0.9018 1.0000\n O O53 1.0000 0.6452 0.3476 0.0982 1.0000\n O O54 1.0000 0.2566 0.6524 0.0982 1.0000\n O O55 1.0000 0.8515 0.6510 0.8972 1.0000\n O O56 1.0000 0.2512 0.3490 0.8972 1.0000\n O O57 1.0000 0.1485 0.3490 0.1028 1.0000\n O O58 1.0000 0.7488 0.6510 0.1028 1.0000\n O O59 1.0000 0.5662 0.6610 0.0000 1.0000\n O O60 1.0000 0.4338 0.3390 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 55 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sn2H10C8N2O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2197\n_cell_length_b 6.1626\n_cell_length_c 14.8197\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.7704\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2H10C8N2O13\n_chemical_formula_sum 'Sn4 H20 C16 N4 O26'\n_cell_volume 878.3285\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.1176 0.7924 0.0881 1\n Sn Sn1 1 0.8824 0.7924 0.4119 1\n Sn Sn2 1 0.8824 0.2076 0.9119 1\n Sn Sn3 1 0.1176 0.2076 0.5881 1\n H H4 1 0.6552 0.9344 0.1846 1\n H H5 1 0.3448 0.9344 0.3154 1\n H H6 1 0.3448 0.0656 0.8154 1\n H H7 1 0.6552 0.0656 0.6846 1\n H H8 1 0.4833 0.8786 0.1409 1\n H H9 1 0.5167 0.8786 0.3591 1\n H H10 1 0.5167 0.1214 0.8591 1\n H H11 1 0.4833 0.1214 0.6409 1\n H H12 1 0.5355 0.1430 0.1474 1\n H H13 1 0.4645 0.1430 0.3526 1\n H H14 1 0.4645 0.8570 0.8526 1\n H H15 1 0.5355 0.8570 0.6474 1\n H H16 1 0.6543 0.0663 0.0322 1\n H H17 1 0.3457 0.0663 0.4678 1\n H H18 1 0.3457 0.9337 0.9678 1\n H H19 1 0.6543 0.9337 0.5322 1\n H H20 1 0.5920 0.7952 0.0251 1\n H H21 1 0.4080 0.7952 0.4749 1\n H H22 1 0.4080 0.2048 0.9749 1\n H H23 1 0.5920 0.2048 0.5251 1\n C C24 1 0.2527 0.3380 0.1294 1\n C C25 1 0.7473 0.3380 0.3706 1\n C C26 1 0.7473 0.6620 0.8706 1\n C C27 1 0.2527 0.6620 0.6294 1\n C C28 1 0.3772 0.4921 0.1341 1\n C C29 1 0.6228 0.4921 0.3659 1\n C C30 1 0.6228 0.5079 0.8659 1\n C C31 1 0.3772 0.5079 0.6341 1\n C C32 1 0.0752 0.7725 0.2857 1\n C C33 1 0.9248 0.7725 0.2143 1\n C C34 1 0.9248 0.2275 0.7143 1\n C C35 1 0.0752 0.2275 0.7857 1\n C C36 1 0.5687 0.9644 0.0367 1\n C C37 1 0.4313 0.9644 0.4633 1\n C C38 1 0.4313 0.0356 0.9633 1\n C C39 1 0.5687 0.0356 0.5367 1\n N N40 1 0.5613 0.9829 0.1348 1\n N N41 1 0.4387 0.9829 0.3652 1\n N N42 1 0.4387 0.0171 0.8652 1\n N N43 1 0.5613 0.0171 0.6348 1\n O O44 1 0.3500 0.6974 0.1328 1\n O O45 1 0.6500 0.6974 0.3672 1\n O O46 1 0.6500 0.3026 0.8672 1\n O O47 1 0.3500 0.3026 0.6328 1\n O O48 1 0.1322 0.4264 0.1095 1\n O O49 1 0.8678 0.4264 0.3905 1\n O O50 1 0.8678 0.5736 0.8905 1\n O O51 1 0.1322 0.5736 0.6095 1\n O O52 1 0.2789 0.1402 0.1439 1\n O O53 1 0.7211 0.1402 0.3561 1\n O O54 1 0.7211 0.8598 0.8561 1\n O O55 1 0.2789 0.8598 0.6439 1\n O O56 1 0.4911 0.4158 0.1370 1\n O O57 1 0.5089 0.4158 0.3630 1\n O O58 1 0.5089 0.5842 0.8630 1\n O O59 1 0.4911 0.5842 0.6370 1\n O O60 1 0.1726 0.7928 0.2499 1\n O O61 1 0.8274 0.7928 0.2501 1\n O O62 1 0.8274 0.2072 0.7501 1\n O O63 1 0.1726 0.2072 0.7499 1\n O O64 1 0.9066 0.7570 0.1264 1\n O O65 1 0.0934 0.7570 0.3736 1\n O O66 1 0.0934 0.2430 0.8736 1\n O O67 1 0.9066 0.2430 0.6264 1\n O O68 1 0.0000 0.2338 0.2500 1\n O O69 1 0.0000 0.7662 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Sn4H20C16N4O25\n_chemical_formula_sum \"Sn4 H20 C16 N4 O25\"\n_cell_length_a 10.2197\n_cell_length_b 6.1626\n_cell_length_c 14.8197\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.7704\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.1176 0.7924 0.0881 1.0000\n Sn Sn2 1.0000 0.8824 0.7924 0.4119 1.0000\n Sn Sn3 1.0000 0.8824 0.2076 0.9119 1.0000\n Sn Sn4 1.0000 0.1176 0.2076 0.5881 1.0000\n H H1 1.0000 0.6552 0.9344 0.1846 1.0000\n H H2 1.0000 0.3448 0.9344 0.3154 1.0000\n H H3 1.0000 0.3448 0.0656 0.8154 1.0000\n H H4 1.0000 0.6552 0.0656 0.6846 1.0000\n H H5 1.0000 0.4833 0.8786 0.1409 1.0000\n H H6 1.0000 0.5167 0.8786 0.3591 1.0000\n H H7 1.0000 0.5167 0.1214 0.8591 1.0000\n H H8 1.0000 0.4833 0.1214 0.6409 1.0000\n H H9 1.0000 0.5355 0.1430 0.1474 1.0000\n H H10 1.0000 0.4645 0.1430 0.3526 1.0000\n H H11 1.0000 0.4645 0.8570 0.8526 1.0000\n H H12 1.0000 0.5355 0.8570 0.6474 1.0000\n H H13 1.0000 0.6543 0.0663 0.0322 1.0000\n H H14 1.0000 0.3457 0.0663 0.4678 1.0000\n H H15 1.0000 0.3457 0.9337 0.9678 1.0000\n H H16 1.0000 0.6543 0.9337 0.5322 1.0000\n H H17 1.0000 0.5920 0.7952 0.0251 1.0000\n H H18 1.0000 0.4080 0.7952 0.4749 1.0000\n H H19 1.0000 0.4080 0.2048 0.9749 1.0000\n H H20 1.0000 0.5920 0.2048 0.5251 1.0000\n C C1 1.0000 0.2527 0.3380 0.1294 1.0000\n C C2 1.0000 0.7473 0.3380 0.3706 1.0000\n C C3 1.0000 0.7473 0.6620 0.8706 1.0000\n C C4 1.0000 0.2527 0.6620 0.6294 1.0000\n C C5 1.0000 0.3772 0.4921 0.1341 1.0000\n C C6 1.0000 0.6228 0.4921 0.3659 1.0000\n C C7 1.0000 0.6228 0.5079 0.8659 1.0000\n C C8 1.0000 0.3772 0.5079 0.6341 1.0000\n C C9 1.0000 0.0752 0.7725 0.2857 1.0000\n C C10 1.0000 0.9248 0.7725 0.2143 1.0000\n C C11 1.0000 0.9248 0.2275 0.7143 1.0000\n C C12 1.0000 0.0752 0.2275 0.7857 1.0000\n C C13 1.0000 0.5687 0.9644 0.0367 1.0000\n C C14 1.0000 0.4313 0.9644 0.4633 1.0000\n C C15 1.0000 0.4313 0.0356 0.9633 1.0000\n C C16 1.0000 0.5687 0.0356 0.5367 1.0000\n N N1 1.0000 0.5613 0.9829 0.1348 1.0000\n N N2 1.0000 0.4387 0.9829 0.3652 1.0000\n N N3 1.0000 0.4387 0.0171 0.8652 1.0000\n N N4 1.0000 0.5613 0.0171 0.6348 1.0000\n O O1 1.0000 0.3500 0.6974 0.1328 1.0000\n O O2 1.0000 0.6500 0.6974 0.3672 1.0000\n O O3 1.0000 0.6500 0.3026 0.8672 1.0000\n O O4 1.0000 0.3500 0.3026 0.6328 1.0000\n O O5 1.0000 0.1322 0.4264 0.1095 1.0000\n O O6 1.0000 0.8678 0.4264 0.3905 1.0000\n O O7 1.0000 0.8678 0.5736 0.8905 1.0000\n O O8 1.0000 0.1322 0.5736 0.6095 1.0000\n O O9 1.0000 0.2789 0.1402 0.1439 1.0000\n O O10 1.0000 0.7211 0.1402 0.3561 1.0000\n O O11 1.0000 0.7211 0.8598 0.8561 1.0000\n O O12 1.0000 0.4911 0.4158 0.1370 1.0000\n O O13 1.0000 0.5089 0.4158 0.3630 1.0000\n O O14 1.0000 0.5089 0.5842 0.8630 1.0000\n O O15 1.0000 0.4911 0.5842 0.6370 1.0000\n O O16 1.0000 0.1726 0.7928 0.2499 1.0000\n O O17 1.0000 0.8274 0.7928 0.2501 1.0000\n O O18 1.0000 0.8274 0.2072 0.7501 1.0000\n O O19 1.0000 0.1726 0.2072 0.7499 1.0000\n O O20 1.0000 0.9066 0.7570 0.1264 1.0000\n O O21 1.0000 0.0934 0.7570 0.3736 1.0000\n O O22 1.0000 0.0934 0.2430 0.8736 1.0000\n O O23 1.0000 0.9066 0.2430 0.6264 1.0000\n O O24 1.0000 0.0000 0.2338 0.2500 1.0000\n O O25 1.0000 0.0000 0.7662 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 44 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cu3Ag5(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3011\n_cell_length_b 9.3011\n_cell_length_c 17.0047\n_cell_angle_alpha 66.1236\n_cell_angle_beta 66.1236\n_cell_angle_gamma 32.2374\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Ag5(PO4)4\n_chemical_formula_sum 'Cu6 Ag10 P8 O32'\n_cell_volume 711.6741\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5000 0.0000 0.5000 1\n Cu Cu1 1 0.0000 0.5000 0.0000 1\n Cu Cu2 1 0.8252 0.3782 0.5245 1\n Cu Cu3 1 0.6218 0.1748 0.9755 1\n Cu Cu4 1 0.1748 0.6218 0.4755 1\n Cu Cu5 1 0.3782 0.8252 0.0245 1\n Ag Ag6 1 0.7273 0.2727 0.7500 1\n Ag Ag7 1 0.2727 0.7273 0.2500 1\n Ag Ag8 1 0.5854 0.1447 0.6221 1\n Ag Ag9 1 0.8553 0.4146 0.8779 1\n Ag Ag10 1 0.4146 0.8553 0.3779 1\n Ag Ag11 1 0.1447 0.5854 0.1221 1\n Ag Ag12 1 0.4312 0.9215 0.7504 1\n Ag Ag13 1 0.0785 0.5688 0.7496 1\n Ag Ag14 1 0.5688 0.0785 0.2496 1\n Ag Ag15 1 0.9215 0.4312 0.2504 1\n P P16 1 0.5164 0.0492 0.8791 1\n P P17 1 0.9508 0.4836 0.6209 1\n P P18 1 0.4836 0.9508 0.1209 1\n P P19 1 0.0492 0.5164 0.3791 1\n P P20 1 0.1963 0.8195 0.8977 1\n P P21 1 0.1805 0.8037 0.6023 1\n P P22 1 0.8037 0.1805 0.1023 1\n P P23 1 0.8195 0.1963 0.3977 1\n O O24 1 0.6386 0.7998 0.9500 1\n O O25 1 0.2002 0.3614 0.5500 1\n O O26 1 0.3614 0.2002 0.0500 1\n O O27 1 0.7998 0.6386 0.4500 1\n O O28 1 0.6402 0.0994 0.8770 1\n O O29 1 0.9006 0.3598 0.6230 1\n O O30 1 0.3598 0.9006 0.1230 1\n O O31 1 0.0994 0.6402 0.3770 1\n O O32 1 0.1995 0.3023 0.9019 1\n O O33 1 0.6977 0.8005 0.5981 1\n O O34 1 0.8005 0.6977 0.0981 1\n O O35 1 0.3023 0.1995 0.4019 1\n O O36 1 0.5869 0.9883 0.7883 1\n O O37 1 0.0117 0.4131 0.7117 1\n O O38 1 0.4131 0.0117 0.2117 1\n O O39 1 0.9883 0.5869 0.2883 1\n O O40 1 0.8857 0.1230 0.9050 1\n O O41 1 0.8770 0.1143 0.5950 1\n O O42 1 0.1143 0.8770 0.0950 1\n O O43 1 0.1230 0.8857 0.4050 1\n O O44 1 0.3595 0.8008 0.9228 1\n O O45 1 0.1992 0.6405 0.5772 1\n O O46 1 0.6405 0.1992 0.0772 1\n O O47 1 0.8008 0.3595 0.4228 1\n O O48 1 0.2193 0.6266 0.9560 1\n O O49 1 0.3734 0.7807 0.5440 1\n O O50 1 0.7807 0.3734 0.0440 1\n O O51 1 0.6266 0.2193 0.4560 1\n O O52 1 0.3068 0.7718 0.8017 1\n O O53 1 0.2282 0.6932 0.6983 1\n O O54 1 0.6932 0.2282 0.1983 1\n O O55 1 0.7718 0.3068 0.3017 1\n", + "output": "data_image0\n_chemical_formula_structural Cu6Ag10P8O31\n_chemical_formula_sum \"Cu6 Ag10 P8 O31\"\n_cell_length_a 9.3011\n_cell_length_b 9.3011\n_cell_length_c 17.0047\n_cell_angle_alpha 66.1236\n_cell_angle_beta 66.1236\n_cell_angle_gamma 32.2374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu2 1.0000 0.0000 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 0.8252 0.3782 0.5245 1.0000\n Cu Cu4 1.0000 0.6218 0.1748 0.9755 1.0000\n Cu Cu5 1.0000 0.1748 0.6218 0.4755 1.0000\n Cu Cu6 1.0000 0.3782 0.8252 0.0245 1.0000\n Ag Ag1 1.0000 0.7273 0.2727 0.7500 1.0000\n Ag Ag2 1.0000 0.2727 0.7273 0.2500 1.0000\n Ag Ag3 1.0000 0.5854 0.1447 0.6221 1.0000\n Ag Ag4 1.0000 0.8553 0.4146 0.8779 1.0000\n Ag Ag5 1.0000 0.4146 0.8553 0.3779 1.0000\n Ag Ag6 1.0000 0.1447 0.5854 0.1221 1.0000\n Ag Ag7 1.0000 0.4312 0.9215 0.7504 1.0000\n Ag Ag8 1.0000 0.0785 0.5688 0.7496 1.0000\n Ag Ag9 1.0000 0.5688 0.0785 0.2496 1.0000\n Ag Ag10 1.0000 0.9215 0.4312 0.2504 1.0000\n P P1 1.0000 0.5164 0.0492 0.8791 1.0000\n P P2 1.0000 0.9508 0.4836 0.6209 1.0000\n P P3 1.0000 0.4836 0.9508 0.1209 1.0000\n P P4 1.0000 0.0492 0.5164 0.3791 1.0000\n P P5 1.0000 0.1963 0.8195 0.8977 1.0000\n P P6 1.0000 0.1805 0.8037 0.6023 1.0000\n P P7 1.0000 0.8037 0.1805 0.1023 1.0000\n P P8 1.0000 0.8195 0.1963 0.3977 1.0000\n O O1 1.0000 0.6386 0.7998 0.9500 1.0000\n O O2 1.0000 0.2002 0.3614 0.5500 1.0000\n O O3 1.0000 0.3614 0.2002 0.0500 1.0000\n O O4 1.0000 0.7998 0.6386 0.4500 1.0000\n O O5 1.0000 0.6402 0.0994 0.8770 1.0000\n O O6 1.0000 0.9006 0.3598 0.6230 1.0000\n O O7 1.0000 0.3598 0.9006 0.1230 1.0000\n O O8 1.0000 0.0994 0.6402 0.3770 1.0000\n O O9 1.0000 0.1995 0.3023 0.9019 1.0000\n O O10 1.0000 0.6977 0.8005 0.5981 1.0000\n O O11 1.0000 0.8005 0.6977 0.0981 1.0000\n O O12 1.0000 0.3023 0.1995 0.4019 1.0000\n O O13 1.0000 0.5869 0.9883 0.7883 1.0000\n O O14 1.0000 0.0117 0.4131 0.7117 1.0000\n O O15 1.0000 0.4131 0.0117 0.2117 1.0000\n O O16 1.0000 0.9883 0.5869 0.2883 1.0000\n O O17 1.0000 0.8857 0.1230 0.9050 1.0000\n O O18 1.0000 0.8770 0.1143 0.5950 1.0000\n O O19 1.0000 0.1143 0.8770 0.0950 1.0000\n O O20 1.0000 0.1230 0.8857 0.4050 1.0000\n O O21 1.0000 0.1992 0.6405 0.5772 1.0000\n O O22 1.0000 0.6405 0.1992 0.0772 1.0000\n O O23 1.0000 0.8008 0.3595 0.4228 1.0000\n O O24 1.0000 0.2193 0.6266 0.9560 1.0000\n O O25 1.0000 0.3734 0.7807 0.5440 1.0000\n O O26 1.0000 0.7807 0.3734 0.0440 1.0000\n O O27 1.0000 0.6266 0.2193 0.4560 1.0000\n O O28 1.0000 0.3068 0.7718 0.8017 1.0000\n O O29 1.0000 0.2282 0.6932 0.6983 1.0000\n O O30 1.0000 0.6932 0.2282 0.1983 1.0000\n O O31 1.0000 0.7718 0.3068 0.3017 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K3Mg18Sn11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.9132\n_cell_length_b 11.9132\n_cell_length_c 13.9367\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0012\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3Mg18Sn11\n_chemical_formula_sum 'K6 Mg36 Sn22'\n_cell_volume 1712.9328\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6666 0.3333 0.0827 1\n K K1 1 0.3334 0.6667 0.5827 1\n K K2 1 0.3334 0.6667 0.9173 1\n K K3 1 0.6666 0.3333 0.4173 1\n K K4 1 0.3334 0.6667 0.2500 1\n K K5 1 0.6666 0.3333 0.7500 1\n Mg Mg6 1 0.1098 0.8545 0.2500 1\n Mg Mg7 1 0.1455 0.2553 0.2500 1\n Mg Mg8 1 0.7447 0.8902 0.2500 1\n Mg Mg9 1 0.8902 0.1455 0.7500 1\n Mg Mg10 1 0.8545 0.7447 0.7500 1\n Mg Mg11 1 0.2553 0.1098 0.7500 1\n Mg Mg12 1 0.8529 0.7311 0.0836 1\n Mg Mg13 1 0.2689 0.1218 0.0836 1\n Mg Mg14 1 0.8782 0.1471 0.0836 1\n Mg Mg15 1 0.1471 0.2689 0.5836 1\n Mg Mg16 1 0.7311 0.8782 0.5836 1\n Mg Mg17 1 0.1218 0.8529 0.5836 1\n Mg Mg18 1 0.1471 0.2689 0.9164 1\n Mg Mg19 1 0.7311 0.8782 0.9164 1\n Mg Mg20 1 0.1218 0.8529 0.9164 1\n Mg Mg21 1 0.8529 0.7311 0.4164 1\n Mg Mg22 1 0.2689 0.1218 0.4164 1\n Mg Mg23 1 0.8782 0.1471 0.4164 1\n Mg Mg24 1 0.6265 0.5673 0.2500 1\n Mg Mg25 1 0.4327 0.0591 0.2500 1\n Mg Mg26 1 0.9409 0.3735 0.2500 1\n Mg Mg27 1 0.3735 0.4327 0.7500 1\n Mg Mg28 1 0.5673 0.9409 0.7500 1\n Mg Mg29 1 0.0591 0.6265 0.7500 1\n Mg Mg30 1 0.0570 0.6230 0.0837 1\n Mg Mg31 1 0.3770 0.4340 0.0837 1\n Mg Mg32 1 0.5660 0.9430 0.0837 1\n Mg Mg33 1 0.9430 0.3770 0.5837 1\n Mg Mg34 1 0.6230 0.5660 0.5837 1\n Mg Mg35 1 0.4340 0.0570 0.5837 1\n Mg Mg36 1 0.9430 0.3770 0.9163 1\n Mg Mg37 1 0.6230 0.5660 0.9163 1\n Mg Mg38 1 0.4340 0.0570 0.9163 1\n Mg Mg39 1 0.0570 0.6230 0.4163 1\n Mg Mg40 1 0.3770 0.4340 0.4163 1\n Mg Mg41 1 0.5660 0.9430 0.4163 1\n Sn Sn42 1 0.0000 0.0000 0.1402 1\n Sn Sn43 1 1.0000 -0.0000 0.6402 1\n Sn Sn44 1 1.0000 -0.0000 0.8598 1\n Sn Sn45 1 0.0000 0.0000 0.3598 1\n Sn Sn46 1 0.2959 0.8868 0.0840 1\n Sn Sn47 1 0.1132 0.4092 0.0840 1\n Sn Sn48 1 0.5908 0.7041 0.0840 1\n Sn Sn49 1 0.7041 0.1132 0.5840 1\n Sn Sn50 1 0.8868 0.5908 0.5840 1\n Sn Sn51 1 0.4092 0.2959 0.5840 1\n Sn Sn52 1 0.7041 0.1132 0.9160 1\n Sn Sn53 1 0.8868 0.5908 0.9160 1\n Sn Sn54 1 0.4092 0.2959 0.9160 1\n Sn Sn55 1 0.2959 0.8868 0.4160 1\n Sn Sn56 1 0.1132 0.4092 0.4160 1\n Sn Sn57 1 0.5908 0.7041 0.4160 1\n Sn Sn58 1 0.8859 0.5854 0.2500 1\n Sn Sn59 1 0.4146 0.3005 0.2500 1\n Sn Sn60 1 0.6995 0.1141 0.2500 1\n Sn Sn61 1 0.1141 0.4146 0.7500 1\n Sn Sn62 1 0.5854 0.6995 0.7500 1\n Sn Sn63 1 0.3005 0.8859 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural K6Mg35Sn22\n_chemical_formula_sum \"K6 Mg35 Sn22\"\n_cell_length_a 11.9132\n_cell_length_b 11.9132\n_cell_length_c 13.9367\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0012\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6666 0.3333 0.0827 1.0000\n K K2 1.0000 0.3334 0.6667 0.5827 1.0000\n K K3 1.0000 0.3334 0.6667 0.9173 1.0000\n K K4 1.0000 0.6666 0.3333 0.4173 1.0000\n K K5 1.0000 0.3334 0.6667 0.2500 1.0000\n K K6 1.0000 0.6666 0.3333 0.7500 1.0000\n Mg Mg1 1.0000 0.1098 0.8545 0.2500 1.0000\n Mg Mg2 1.0000 0.1455 0.2553 0.2500 1.0000\n Mg Mg3 1.0000 0.7447 0.8902 0.2500 1.0000\n Mg Mg4 1.0000 0.8902 0.1455 0.7500 1.0000\n Mg Mg5 1.0000 0.8545 0.7447 0.7500 1.0000\n Mg Mg6 1.0000 0.2553 0.1098 0.7500 1.0000\n Mg Mg7 1.0000 0.8529 0.7311 0.0836 1.0000\n Mg Mg8 1.0000 0.8782 0.1471 0.0836 1.0000\n Mg Mg9 1.0000 0.1471 0.2689 0.5836 1.0000\n Mg Mg10 1.0000 0.7311 0.8782 0.5836 1.0000\n Mg Mg11 1.0000 0.1218 0.8529 0.5836 1.0000\n Mg Mg12 1.0000 0.1471 0.2689 0.9164 1.0000\n Mg Mg13 1.0000 0.7311 0.8782 0.9164 1.0000\n Mg Mg14 1.0000 0.1218 0.8529 0.9164 1.0000\n Mg Mg15 1.0000 0.8529 0.7311 0.4164 1.0000\n Mg Mg16 1.0000 0.2689 0.1218 0.4164 1.0000\n Mg Mg17 1.0000 0.8782 0.1471 0.4164 1.0000\n Mg Mg18 1.0000 0.6265 0.5673 0.2500 1.0000\n Mg Mg19 1.0000 0.4327 0.0591 0.2500 1.0000\n Mg Mg20 1.0000 0.9409 0.3735 0.2500 1.0000\n Mg Mg21 1.0000 0.3735 0.4327 0.7500 1.0000\n Mg Mg22 1.0000 0.5673 0.9409 0.7500 1.0000\n Mg Mg23 1.0000 0.0591 0.6265 0.7500 1.0000\n Mg Mg24 1.0000 0.0570 0.6230 0.0837 1.0000\n Mg Mg25 1.0000 0.3770 0.4340 0.0837 1.0000\n Mg Mg26 1.0000 0.5660 0.9430 0.0837 1.0000\n Mg Mg27 1.0000 0.9430 0.3770 0.5837 1.0000\n Mg Mg28 1.0000 0.6230 0.5660 0.5837 1.0000\n Mg Mg29 1.0000 0.4340 0.0570 0.5837 1.0000\n Mg Mg30 1.0000 0.9430 0.3770 0.9163 1.0000\n Mg Mg31 1.0000 0.6230 0.5660 0.9163 1.0000\n Mg Mg32 1.0000 0.4340 0.0570 0.9163 1.0000\n Mg Mg33 1.0000 0.0570 0.6230 0.4163 1.0000\n Mg Mg34 1.0000 0.3770 0.4340 0.4163 1.0000\n Mg Mg35 1.0000 0.5660 0.9430 0.4163 1.0000\n Sn Sn1 1.0000 0.0000 0.0000 0.1402 1.0000\n Sn Sn2 1.0000 1.0000 1.0000 0.6402 1.0000\n Sn Sn3 1.0000 1.0000 1.0000 0.8598 1.0000\n Sn Sn4 1.0000 0.0000 0.0000 0.3598 1.0000\n Sn Sn5 1.0000 0.2959 0.8868 0.0840 1.0000\n Sn Sn6 1.0000 0.1132 0.4092 0.0840 1.0000\n Sn Sn7 1.0000 0.5908 0.7041 0.0840 1.0000\n Sn Sn8 1.0000 0.7041 0.1132 0.5840 1.0000\n Sn Sn9 1.0000 0.8868 0.5908 0.5840 1.0000\n Sn Sn10 1.0000 0.4092 0.2959 0.5840 1.0000\n Sn Sn11 1.0000 0.7041 0.1132 0.9160 1.0000\n Sn Sn12 1.0000 0.8868 0.5908 0.9160 1.0000\n Sn Sn13 1.0000 0.4092 0.2959 0.9160 1.0000\n Sn Sn14 1.0000 0.2959 0.8868 0.4160 1.0000\n Sn Sn15 1.0000 0.1132 0.4092 0.4160 1.0000\n Sn Sn16 1.0000 0.5908 0.7041 0.4160 1.0000\n Sn Sn17 1.0000 0.8859 0.5854 0.2500 1.0000\n Sn Sn18 1.0000 0.4146 0.3005 0.2500 1.0000\n Sn Sn19 1.0000 0.6995 0.1141 0.2500 1.0000\n Sn Sn20 1.0000 0.1141 0.4146 0.7500 1.0000\n Sn Sn21 1.0000 0.5854 0.6995 0.7500 1.0000\n Sn Sn22 1.0000 0.3005 0.8859 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cs2AsH5O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0493\n_cell_length_b 8.5610\n_cell_length_c 14.4219\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.5857\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2AsH5O6\n_chemical_formula_sum 'Cs8 As4 H20 O24'\n_cell_volume 855.5400\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2589 0.7554 0.2335 1\n Cs Cs1 1 0.7411 0.7446 0.7335 1\n Cs Cs2 1 0.7411 0.2446 0.7665 1\n Cs Cs3 1 0.2589 0.2554 0.2665 1\n Cs Cs4 1 0.7500 0.7535 0.4169 1\n Cs Cs5 1 0.2500 0.7465 0.9169 1\n Cs Cs6 1 0.2500 0.2465 0.5831 1\n Cs Cs7 1 0.7500 0.2535 0.0831 1\n As As8 1 0.7454 0.2364 0.3590 1\n As As9 1 0.2546 0.2636 0.8590 1\n As As10 1 0.2546 0.7636 0.6410 1\n As As11 1 0.7454 0.7364 0.1410 1\n H H12 1 0.1482 0.9484 0.0817 1\n H H13 1 0.8518 0.5516 0.5817 1\n H H14 1 0.8518 0.0516 0.9183 1\n H H15 1 0.1482 0.4484 0.4183 1\n H H16 1 0.3486 0.0488 0.4168 1\n H H17 1 0.6514 0.4512 0.9168 1\n H H18 1 0.6514 0.9512 0.5832 1\n H H19 1 0.3486 0.5488 0.0832 1\n H H20 1 0.7758 0.4828 0.2656 1\n H H21 1 0.2242 0.0172 0.7656 1\n H H22 1 0.2242 0.5172 0.7344 1\n H H23 1 0.7758 0.9828 0.2344 1\n H H24 1 0.1791 0.8748 0.4674 1\n H H25 1 0.8209 0.6252 0.9674 1\n H H26 1 0.8209 0.1252 0.5326 1\n H H27 1 0.1791 0.3748 0.0326 1\n H H28 1 0.3158 0.1224 0.0299 1\n H H29 1 0.6842 0.3776 0.5299 1\n H H30 1 0.6842 0.8776 0.9701 1\n H H31 1 0.3158 0.6224 0.4701 1\n O O32 1 0.8661 0.4424 0.2921 1\n O O33 1 0.1339 0.0576 0.7921 1\n O O34 1 0.1339 0.5576 0.7079 1\n O O35 1 0.8661 0.9424 0.2079 1\n O O36 1 0.5709 0.2454 0.4228 1\n O O37 1 0.4291 0.2546 0.9228 1\n O O38 1 0.4291 0.7546 0.5772 1\n O O39 1 0.5709 0.7454 0.0772 1\n O O40 1 0.6516 0.0618 0.2804 1\n O O41 1 0.3484 0.4382 0.7804 1\n O O42 1 0.3484 0.9382 0.7196 1\n O O43 1 0.6516 0.5618 0.2196 1\n O O44 1 0.9258 0.2417 0.4238 1\n O O45 1 0.0742 0.2583 0.9238 1\n O O46 1 0.0742 0.7583 0.5762 1\n O O47 1 0.9258 0.7417 0.0762 1\n O O48 1 0.2101 0.9496 0.4103 1\n O O49 1 0.7899 0.5504 0.9103 1\n O O50 1 0.7899 0.0504 0.5897 1\n O O51 1 0.2101 0.4496 0.0897 1\n O O52 1 0.2869 0.0474 0.0865 1\n O O53 1 0.7131 0.4526 0.5865 1\n O O54 1 0.7131 0.9526 0.9135 1\n O O55 1 0.2869 0.5474 0.4135 1\n", + "output": "data_image0\n_chemical_formula_structural Cs8As4H19O24\n_chemical_formula_sum \"Cs8 As4 H19 O24\"\n_cell_length_a 8.0493\n_cell_length_b 8.5610\n_cell_length_c 14.4219\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.5857\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2589 0.7554 0.2335 1.0000\n Cs Cs2 1.0000 0.7411 0.7446 0.7335 1.0000\n Cs Cs3 1.0000 0.7411 0.2446 0.7665 1.0000\n Cs Cs4 1.0000 0.2589 0.2554 0.2665 1.0000\n Cs Cs5 1.0000 0.7500 0.7535 0.4169 1.0000\n Cs Cs6 1.0000 0.2500 0.7465 0.9169 1.0000\n Cs Cs7 1.0000 0.2500 0.2465 0.5831 1.0000\n Cs Cs8 1.0000 0.7500 0.2535 0.0831 1.0000\n As As1 1.0000 0.7454 0.2364 0.3590 1.0000\n As As2 1.0000 0.2546 0.2636 0.8590 1.0000\n As As3 1.0000 0.2546 0.7636 0.6410 1.0000\n As As4 1.0000 0.7454 0.7364 0.1410 1.0000\n H H1 1.0000 0.1482 0.9484 0.0817 1.0000\n H H2 1.0000 0.8518 0.0516 0.9183 1.0000\n H H3 1.0000 0.1482 0.4484 0.4183 1.0000\n H H4 1.0000 0.3486 0.0488 0.4168 1.0000\n H H5 1.0000 0.6514 0.4512 0.9168 1.0000\n H H6 1.0000 0.6514 0.9512 0.5832 1.0000\n H H7 1.0000 0.3486 0.5488 0.0832 1.0000\n H H8 1.0000 0.7758 0.4828 0.2656 1.0000\n H H9 1.0000 0.2242 0.0172 0.7656 1.0000\n H H10 1.0000 0.2242 0.5172 0.7344 1.0000\n H H11 1.0000 0.7758 0.9828 0.2344 1.0000\n H H12 1.0000 0.1791 0.8748 0.4674 1.0000\n H H13 1.0000 0.8209 0.6252 0.9674 1.0000\n H H14 1.0000 0.8209 0.1252 0.5326 1.0000\n H H15 1.0000 0.1791 0.3748 0.0326 1.0000\n H H16 1.0000 0.3158 0.1224 0.0299 1.0000\n H H17 1.0000 0.6842 0.3776 0.5299 1.0000\n H H18 1.0000 0.6842 0.8776 0.9701 1.0000\n H H19 1.0000 0.3158 0.6224 0.4701 1.0000\n O O1 1.0000 0.8661 0.4424 0.2921 1.0000\n O O2 1.0000 0.1339 0.0576 0.7921 1.0000\n O O3 1.0000 0.1339 0.5576 0.7079 1.0000\n O O4 1.0000 0.8661 0.9424 0.2079 1.0000\n O O5 1.0000 0.5709 0.2454 0.4228 1.0000\n O O6 1.0000 0.4291 0.2546 0.9228 1.0000\n O O7 1.0000 0.4291 0.7546 0.5772 1.0000\n O O8 1.0000 0.5709 0.7454 0.0772 1.0000\n O O9 1.0000 0.6516 0.0618 0.2804 1.0000\n O O10 1.0000 0.3484 0.4382 0.7804 1.0000\n O O11 1.0000 0.3484 0.9382 0.7196 1.0000\n O O12 1.0000 0.6516 0.5618 0.2196 1.0000\n O O13 1.0000 0.9258 0.2417 0.4238 1.0000\n O O14 1.0000 0.0742 0.2583 0.9238 1.0000\n O O15 1.0000 0.0742 0.7583 0.5762 1.0000\n O O16 1.0000 0.9258 0.7417 0.0762 1.0000\n O O17 1.0000 0.2101 0.9496 0.4103 1.0000\n O O18 1.0000 0.7899 0.5504 0.9103 1.0000\n O O19 1.0000 0.7899 0.0504 0.5897 1.0000\n O O20 1.0000 0.2101 0.4496 0.0897 1.0000\n O O21 1.0000 0.2869 0.0474 0.0865 1.0000\n O O22 1.0000 0.7131 0.4526 0.5865 1.0000\n O O23 1.0000 0.7131 0.9526 0.9135 1.0000\n O O24 1.0000 0.2869 0.5474 0.4135 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_U6Fe30P19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.6286\n_cell_length_b 3.5987\n_cell_length_c 14.6304\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.9839\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U6Fe30P19\n_chemical_formula_sum 'U6 Fe30 P19'\n_cell_volume 667.1188\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0995 0.0000 0.7063 1\n U U1 1 0.2938 0.0000 0.3934 1\n U U2 1 0.6067 0.0000 0.9006 1\n U U3 1 0.3945 0.5000 0.0988 1\n U U4 1 0.9011 0.5000 0.2957 1\n U U5 1 0.7042 0.5000 0.6053 1\n Fe Fe6 1 0.5355 0.0000 0.0760 1\n Fe Fe7 1 0.9240 0.0000 0.4595 1\n Fe Fe8 1 0.5405 0.0000 0.4645 1\n Fe Fe9 1 0.0290 0.0000 0.8911 1\n Fe Fe10 1 0.1089 0.0000 0.1381 1\n Fe Fe11 1 0.8626 0.0000 0.9708 1\n Fe Fe12 1 0.4159 0.0000 0.2639 1\n Fe Fe13 1 0.7361 0.0000 0.1521 1\n Fe Fe14 1 0.8480 0.0000 0.5840 1\n Fe Fe15 1 0.2307 0.0000 0.9578 1\n Fe Fe16 1 0.0424 0.0000 0.2728 1\n Fe Fe17 1 0.7272 0.0000 0.7695 1\n Fe Fe18 1 0.3492 0.0000 0.7758 1\n Fe Fe19 1 0.2243 0.0000 0.5735 1\n Fe Fe20 1 0.4266 0.0000 0.6508 1\n Fe Fe21 1 0.2695 0.5000 0.2314 1\n Fe Fe22 1 0.7686 0.5000 0.0383 1\n Fe Fe23 1 0.9615 0.5000 0.7302 1\n Fe Fe24 1 0.1598 0.5000 0.0335 1\n Fe Fe25 1 0.9666 0.5000 0.1263 1\n Fe Fe26 1 0.8737 0.5000 0.8403 1\n Fe Fe27 1 0.5726 0.5000 0.3482 1\n Fe Fe28 1 0.6518 0.5000 0.2244 1\n Fe Fe29 1 0.7756 0.5000 0.4274 1\n Fe Fe30 1 0.2640 0.5000 0.8459 1\n Fe Fe31 1 0.1540 0.5000 0.4181 1\n Fe Fe32 1 0.5819 0.5000 0.7359 1\n Fe Fe33 1 0.0756 0.5000 0.5405 1\n Fe Fe34 1 0.4594 0.5000 0.5350 1\n Fe Fe35 1 0.4649 0.5000 0.9244 1\n P P36 1 0.2535 0.0000 0.1242 1\n P P37 1 0.8759 0.0000 0.1294 1\n P P38 1 0.8705 0.0000 0.7463 1\n P P39 1 0.5541 0.0000 0.2371 1\n P P40 1 0.7628 0.0000 0.3170 1\n P P41 1 0.6830 0.0000 0.4457 1\n P P42 1 0.3716 0.0000 0.9362 1\n P P43 1 0.0637 0.0000 0.4354 1\n P P44 1 0.5646 0.0000 0.6284 1\n P P45 1 0.4344 0.5000 0.3715 1\n P P46 1 0.6284 0.5000 0.0630 1\n P P47 1 0.9371 0.5000 0.5656 1\n P P48 1 0.1255 0.5000 0.8706 1\n P P49 1 0.1294 0.5000 0.2550 1\n P P50 1 0.7448 0.5000 0.8743 1\n P P51 1 0.2369 0.5000 0.6822 1\n P P52 1 0.3178 0.5000 0.5547 1\n P P53 1 0.4454 0.5000 0.7632 1\n P P54 1 0.0002 0.5000 0.0001 1\n", + "output": "data_image0\n_chemical_formula_structural U6Fe29P19\n_chemical_formula_sum \"U6 Fe29 P19\"\n_cell_length_a 14.6286\n_cell_length_b 3.5987\n_cell_length_c 14.6304\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.9839\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0995 0.0000 0.7063 1.0000\n U U2 1.0000 0.2938 0.0000 0.3934 1.0000\n U U3 1.0000 0.6067 0.0000 0.9006 1.0000\n U U4 1.0000 0.3945 0.5000 0.0988 1.0000\n U U5 1.0000 0.9011 0.5000 0.2957 1.0000\n U U6 1.0000 0.7042 0.5000 0.6053 1.0000\n Fe Fe1 1.0000 0.5355 0.0000 0.0760 1.0000\n Fe Fe2 1.0000 0.9240 0.0000 0.4595 1.0000\n Fe Fe3 1.0000 0.5405 0.0000 0.4645 1.0000\n Fe Fe4 1.0000 0.0290 0.0000 0.8911 1.0000\n Fe Fe5 1.0000 0.1089 0.0000 0.1381 1.0000\n Fe Fe6 1.0000 0.8626 0.0000 0.9708 1.0000\n Fe Fe7 1.0000 0.4159 0.0000 0.2639 1.0000\n Fe Fe8 1.0000 0.7361 0.0000 0.1521 1.0000\n Fe Fe9 1.0000 0.8480 0.0000 0.5840 1.0000\n Fe Fe10 1.0000 0.2307 0.0000 0.9578 1.0000\n Fe Fe11 1.0000 0.0424 0.0000 0.2728 1.0000\n Fe Fe12 1.0000 0.7272 0.0000 0.7695 1.0000\n Fe Fe13 1.0000 0.3492 0.0000 0.7758 1.0000\n Fe Fe14 1.0000 0.2243 0.0000 0.5735 1.0000\n Fe Fe15 1.0000 0.4266 0.0000 0.6508 1.0000\n Fe Fe16 1.0000 0.2695 0.5000 0.2314 1.0000\n Fe Fe17 1.0000 0.7686 0.5000 0.0383 1.0000\n Fe Fe18 1.0000 0.9615 0.5000 0.7302 1.0000\n Fe Fe19 1.0000 0.1598 0.5000 0.0335 1.0000\n Fe Fe20 1.0000 0.9666 0.5000 0.1263 1.0000\n Fe Fe21 1.0000 0.8737 0.5000 0.8403 1.0000\n Fe Fe22 1.0000 0.5726 0.5000 0.3482 1.0000\n Fe Fe23 1.0000 0.6518 0.5000 0.2244 1.0000\n Fe Fe24 1.0000 0.7756 0.5000 0.4274 1.0000\n Fe Fe25 1.0000 0.1540 0.5000 0.4181 1.0000\n Fe Fe26 1.0000 0.5819 0.5000 0.7359 1.0000\n Fe Fe27 1.0000 0.0756 0.5000 0.5405 1.0000\n Fe Fe28 1.0000 0.4594 0.5000 0.5350 1.0000\n Fe Fe29 1.0000 0.4649 0.5000 0.9244 1.0000\n P P1 1.0000 0.2535 0.0000 0.1242 1.0000\n P P2 1.0000 0.8759 0.0000 0.1294 1.0000\n P P3 1.0000 0.8705 0.0000 0.7463 1.0000\n P P4 1.0000 0.5541 0.0000 0.2371 1.0000\n P P5 1.0000 0.7628 0.0000 0.3170 1.0000\n P P6 1.0000 0.6830 0.0000 0.4457 1.0000\n P P7 1.0000 0.3716 0.0000 0.9362 1.0000\n P P8 1.0000 0.0637 0.0000 0.4354 1.0000\n P P9 1.0000 0.5646 0.0000 0.6284 1.0000\n P P10 1.0000 0.4344 0.5000 0.3715 1.0000\n P P11 1.0000 0.6284 0.5000 0.0630 1.0000\n P P12 1.0000 0.9371 0.5000 0.5656 1.0000\n P P13 1.0000 0.1255 0.5000 0.8706 1.0000\n P P14 1.0000 0.1294 0.5000 0.2550 1.0000\n P P15 1.0000 0.7448 0.5000 0.8743 1.0000\n P P16 1.0000 0.2369 0.5000 0.6822 1.0000\n P P17 1.0000 0.3178 0.5000 0.5547 1.0000\n P P18 1.0000 0.4454 0.5000 0.7632 1.0000\n P P19 1.0000 0.0002 0.5000 0.0001 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cs2CrH4F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2205\n_cell_length_b 7.7709\n_cell_length_c 9.9341\n_cell_angle_alpha 106.7286\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CrH4F10\n_chemical_formula_sum 'Cs4 Cr2 H8 F20'\n_cell_volume 533.8113\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.7835 0.4748 0.8349 1\n Cs Cs1 1 0.7165 0.9748 0.3349 1\n Cs Cs2 1 0.2165 0.5252 0.1651 1\n Cs Cs3 1 0.2835 0.0252 0.6651 1\n Cr Cr4 1 0.5000 0.5000 0.5000 1\n Cr Cr5 1 0.0000 0.0000 0.0000 1\n H H6 1 0.2960 0.5482 0.7677 1\n H H7 1 0.2040 0.0482 0.2677 1\n H H8 1 0.7040 0.4518 0.2323 1\n H H9 1 0.7960 0.9518 0.7323 1\n H H10 1 0.5967 0.1654 0.0049 1\n H H11 1 0.9033 0.6654 0.5049 1\n H H12 1 0.4033 0.8346 0.9951 1\n H H13 1 0.0967 0.3346 0.4951 1\n F F14 1 0.2606 0.4243 0.4447 1\n F F15 1 0.2394 0.9243 0.9447 1\n F F16 1 0.7394 0.5757 0.5553 1\n F F17 1 0.7606 0.0757 0.0553 1\n F F18 1 0.5355 0.3026 0.5618 1\n F F19 1 0.9645 0.8026 0.0618 1\n F F20 1 0.4645 0.6974 0.4382 1\n F F21 1 0.0355 0.1974 0.9382 1\n F F22 1 0.4108 0.6290 0.6808 1\n F F23 1 0.0892 0.1290 0.1808 1\n F F24 1 0.5892 0.3710 0.3192 1\n F F25 1 0.9108 0.8710 0.8192 1\n F F26 1 0.2257 0.4835 0.8230 1\n F F27 1 0.2743 0.9835 0.3230 1\n F F28 1 0.7743 0.5165 0.1770 1\n F F29 1 0.7257 0.0165 0.6770 1\n F F30 1 0.5050 0.2344 0.9709 1\n F F31 1 0.9950 0.7344 0.4709 1\n F F32 1 0.4950 0.7656 0.0291 1\n F F33 1 0.0050 0.2656 0.5291 1\n", + "output": "data_image0\n_chemical_formula_structural Cs4Cr2H8F19\n_chemical_formula_sum \"Cs4 Cr2 H8 F19\"\n_cell_length_a 7.2205\n_cell_length_b 7.7709\n_cell_length_c 9.9341\n_cell_angle_alpha 106.7286\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.7835 0.4748 0.8349 1.0000\n Cs Cs2 1.0000 0.7165 0.9748 0.3349 1.0000\n Cs Cs3 1.0000 0.2165 0.5252 0.1651 1.0000\n Cs Cs4 1.0000 0.2835 0.0252 0.6651 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.2960 0.5482 0.7677 1.0000\n H H2 1.0000 0.2040 0.0482 0.2677 1.0000\n H H3 1.0000 0.7040 0.4518 0.2323 1.0000\n H H4 1.0000 0.7960 0.9518 0.7323 1.0000\n H H5 1.0000 0.5967 0.1654 0.0049 1.0000\n H H6 1.0000 0.9033 0.6654 0.5049 1.0000\n H H7 1.0000 0.4033 0.8346 0.9951 1.0000\n H H8 1.0000 0.0967 0.3346 0.4951 1.0000\n F F1 1.0000 0.2606 0.4243 0.4447 1.0000\n F F2 1.0000 0.2394 0.9243 0.9447 1.0000\n F F3 1.0000 0.7394 0.5757 0.5553 1.0000\n F F4 1.0000 0.7606 0.0757 0.0553 1.0000\n F F5 1.0000 0.5355 0.3026 0.5618 1.0000\n F F6 1.0000 0.9645 0.8026 0.0618 1.0000\n F F7 1.0000 0.4645 0.6974 0.4382 1.0000\n F F8 1.0000 0.0355 0.1974 0.9382 1.0000\n F F9 1.0000 0.4108 0.6290 0.6808 1.0000\n F F10 1.0000 0.0892 0.1290 0.1808 1.0000\n F F11 1.0000 0.5892 0.3710 0.3192 1.0000\n F F12 1.0000 0.9108 0.8710 0.8192 1.0000\n F F13 1.0000 0.2257 0.4835 0.8230 1.0000\n F F14 1.0000 0.2743 0.9835 0.3230 1.0000\n F F15 1.0000 0.7743 0.5165 0.1770 1.0000\n F F16 1.0000 0.7257 0.0165 0.6770 1.0000\n F F17 1.0000 0.5050 0.2344 0.9709 1.0000\n F F18 1.0000 0.4950 0.7656 0.0291 1.0000\n F F19 1.0000 0.0050 0.2656 0.5291 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 65 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cu3P8(Se2I)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9637\n_cell_length_b 10.0704\n_cell_length_c 27.5110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3P8(Se2I)3\n_chemical_formula_sum 'Cu12 P32 Se24 I12'\n_cell_volume 2206.3130\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.2960 0.9992 0.4981 1\n Cu Cu1 1 0.7960 0.5008 0.0019 1\n Cu Cu2 1 0.7040 0.0008 0.9981 1\n Cu Cu3 1 0.2040 0.4992 0.5019 1\n Cu Cu4 1 0.7040 0.0008 0.5019 1\n Cu Cu5 1 0.2040 0.4992 0.9981 1\n Cu Cu6 1 0.2960 0.9992 0.0019 1\n Cu Cu7 1 0.7960 0.5008 0.4981 1\n Cu Cu8 1 0.0654 0.8808 0.7500 1\n Cu Cu9 1 0.5654 0.6192 0.7500 1\n Cu Cu10 1 0.9346 0.1192 0.2500 1\n Cu Cu11 1 0.4346 0.3808 0.2500 1\n P P12 1 0.0218 0.9953 0.6806 1\n P P13 1 0.5218 0.5047 0.8194 1\n P P14 1 0.9782 0.0047 0.1806 1\n P P15 1 0.4782 0.4953 0.3194 1\n P P16 1 0.9782 0.0047 0.3194 1\n P P17 1 0.4782 0.4953 0.1806 1\n P P18 1 0.0218 0.9953 0.8194 1\n P P19 1 0.5218 0.5047 0.6806 1\n P P20 1 0.1403 0.0556 0.5643 1\n P P21 1 0.6403 0.4444 0.9357 1\n P P22 1 0.8597 0.9444 0.0643 1\n P P23 1 0.3597 0.5556 0.4357 1\n P P24 1 0.8597 0.9444 0.4357 1\n P P25 1 0.3597 0.5556 0.0643 1\n P P26 1 0.1403 0.0556 0.9357 1\n P P27 1 0.6403 0.4444 0.5643 1\n P P28 1 0.8595 0.0553 0.5682 1\n P P29 1 0.3595 0.4447 0.9318 1\n P P30 1 0.1405 0.9447 0.0682 1\n P P31 1 0.6405 0.5553 0.4318 1\n P P32 1 0.1405 0.9447 0.4318 1\n P P33 1 0.6405 0.5553 0.0682 1\n P P34 1 0.8595 0.0553 0.9318 1\n P P35 1 0.3595 0.4447 0.5682 1\n P P36 1 0.0045 0.2392 0.5924 1\n P P37 1 0.5045 0.2608 0.9076 1\n P P38 1 0.9955 0.7608 0.0924 1\n P P39 1 0.4955 0.7392 0.4076 1\n P P40 1 0.9955 0.7608 0.4076 1\n P P41 1 0.4955 0.7392 0.0924 1\n P P42 1 0.0045 0.2392 0.9076 1\n P P43 1 0.5045 0.2608 0.5924 1\n Se Se44 1 0.7927 0.9395 0.6356 1\n Se Se45 1 0.2927 0.5605 0.8644 1\n Se Se46 1 0.2073 0.0605 0.1356 1\n Se Se47 1 0.7073 0.4395 0.3644 1\n Se Se48 1 0.2073 0.0605 0.3644 1\n Se Se49 1 0.7073 0.4395 0.1356 1\n Se Se50 1 0.7927 0.9395 0.8644 1\n Se Se51 1 0.2927 0.5605 0.6356 1\n Se Se52 1 0.0169 0.2210 0.6744 1\n Se Se53 1 0.5169 0.2790 0.8256 1\n Se Se54 1 0.9831 0.7790 0.1744 1\n Se Se55 1 0.4831 0.7210 0.3256 1\n Se Se56 1 0.9831 0.7790 0.3256 1\n Se Se57 1 0.4831 0.7210 0.1744 1\n Se Se58 1 0.0169 0.2210 0.8256 1\n Se Se59 1 0.5169 0.2790 0.6744 1\n Se Se60 1 0.2344 0.9426 0.6293 1\n Se Se61 1 0.7344 0.5574 0.8707 1\n Se Se62 1 0.7656 0.0574 0.1293 1\n Se Se63 1 0.2656 0.4426 0.3707 1\n Se Se64 1 0.7656 0.0574 0.3707 1\n Se Se65 1 0.2656 0.4426 0.1293 1\n Se Se66 1 0.2344 0.9426 0.8707 1\n Se Se67 1 0.7344 0.5574 0.6293 1\n I I68 1 0.5009 0.1887 0.4692 1\n I I69 1 0.0009 0.3113 0.0308 1\n I I70 1 0.4991 0.8113 0.9692 1\n I I71 1 0.9991 0.6887 0.5308 1\n I I72 1 0.4991 0.8113 0.5308 1\n I I73 1 0.9991 0.6887 0.9692 1\n I I74 1 0.5009 0.1887 0.0308 1\n I I75 1 0.0009 0.3113 0.4692 1\n I I76 1 0.9072 0.6508 0.7500 1\n I I77 1 0.4072 0.8492 0.7500 1\n I I78 1 0.0928 0.3492 0.2500 1\n I I79 1 0.5928 0.1508 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Cu12P32Se23I12\n_chemical_formula_sum \"Cu12 P32 Se23 I12\"\n_cell_length_a 7.9637\n_cell_length_b 10.0704\n_cell_length_c 27.5110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.2960 0.9992 0.4981 1.0000\n Cu Cu2 1.0000 0.7960 0.5008 0.0019 1.0000\n Cu Cu3 1.0000 0.7040 0.0008 0.9981 1.0000\n Cu Cu4 1.0000 0.2040 0.4992 0.5019 1.0000\n Cu Cu5 1.0000 0.7040 0.0008 0.5019 1.0000\n Cu Cu6 1.0000 0.2040 0.4992 0.9981 1.0000\n Cu Cu7 1.0000 0.2960 0.9992 0.0019 1.0000\n Cu Cu8 1.0000 0.7960 0.5008 0.4981 1.0000\n Cu Cu9 1.0000 0.0654 0.8808 0.7500 1.0000\n Cu Cu10 1.0000 0.5654 0.6192 0.7500 1.0000\n Cu Cu11 1.0000 0.9347 0.1192 0.2500 1.0000\n Cu Cu12 1.0000 0.4347 0.3808 0.2500 1.0000\n P P1 1.0000 0.0218 0.9953 0.6806 1.0000\n P P2 1.0000 0.5218 0.5047 0.8194 1.0000\n P P3 1.0000 0.9782 0.0047 0.1806 1.0000\n P P4 1.0000 0.4782 0.4953 0.3194 1.0000\n P P5 1.0000 0.9782 0.0047 0.3194 1.0000\n P P6 1.0000 0.4782 0.4953 0.1806 1.0000\n P P7 1.0000 0.0218 0.9953 0.8194 1.0000\n P P8 1.0000 0.5218 0.5047 0.6806 1.0000\n P P9 1.0000 0.1403 0.0556 0.5643 1.0000\n P P10 1.0000 0.6403 0.4444 0.9357 1.0000\n P P11 1.0000 0.8597 0.9444 0.0643 1.0000\n P P12 1.0000 0.3597 0.5556 0.4357 1.0000\n P P13 1.0000 0.8597 0.9444 0.4357 1.0000\n P P14 1.0000 0.3597 0.5556 0.0643 1.0000\n P P15 1.0000 0.1403 0.0556 0.9357 1.0000\n P P16 1.0000 0.6403 0.4444 0.5643 1.0000\n P P17 1.0000 0.8595 0.0553 0.5682 1.0000\n P P18 1.0000 0.3595 0.4447 0.9318 1.0000\n P P19 1.0000 0.1405 0.9447 0.0682 1.0000\n P P20 1.0000 0.6405 0.5553 0.4318 1.0000\n P P21 1.0000 0.1405 0.9447 0.4318 1.0000\n P P22 1.0000 0.6405 0.5553 0.0682 1.0000\n P P23 1.0000 0.8595 0.0553 0.9318 1.0000\n P P24 1.0000 0.3595 0.4447 0.5682 1.0000\n P P25 1.0000 0.0045 0.2392 0.5924 1.0000\n P P26 1.0000 0.5045 0.2608 0.9076 1.0000\n P P27 1.0000 0.9955 0.7608 0.0924 1.0000\n P P28 1.0000 0.4955 0.7392 0.4076 1.0000\n P P29 1.0000 0.9955 0.7608 0.4076 1.0000\n P P30 1.0000 0.4955 0.7392 0.0924 1.0000\n P P31 1.0000 0.0045 0.2392 0.9076 1.0000\n P P32 1.0000 0.5045 0.2608 0.5924 1.0000\n Se Se1 1.0000 0.7927 0.9395 0.6356 1.0000\n Se Se2 1.0000 0.2927 0.5605 0.8644 1.0000\n Se Se3 1.0000 0.2073 0.0605 0.1356 1.0000\n Se Se4 1.0000 0.7073 0.4395 0.3644 1.0000\n Se Se5 1.0000 0.2073 0.0605 0.3644 1.0000\n Se Se6 1.0000 0.7073 0.4395 0.1356 1.0000\n Se Se7 1.0000 0.7927 0.9395 0.8644 1.0000\n Se Se8 1.0000 0.2927 0.5605 0.6356 1.0000\n Se Se9 1.0000 0.0169 0.2210 0.6744 1.0000\n Se Se10 1.0000 0.5169 0.2790 0.8256 1.0000\n Se Se11 1.0000 0.9831 0.7790 0.1744 1.0000\n Se Se12 1.0000 0.4831 0.7210 0.3256 1.0000\n Se Se13 1.0000 0.9831 0.7790 0.3256 1.0000\n Se Se14 1.0000 0.4831 0.7210 0.1744 1.0000\n Se Se15 1.0000 0.0169 0.2210 0.8256 1.0000\n Se Se16 1.0000 0.5169 0.2790 0.6744 1.0000\n Se Se17 1.0000 0.2344 0.9426 0.6293 1.0000\n Se Se18 1.0000 0.7344 0.5574 0.8707 1.0000\n Se Se19 1.0000 0.7656 0.0574 0.1293 1.0000\n Se Se20 1.0000 0.2656 0.4426 0.3707 1.0000\n Se Se21 1.0000 0.7656 0.0574 0.3707 1.0000\n Se Se22 1.0000 0.2344 0.9426 0.8707 1.0000\n Se Se23 1.0000 0.7344 0.5574 0.6293 1.0000\n I I1 1.0000 0.5009 0.1887 0.4692 1.0000\n I I2 1.0000 0.0009 0.3113 0.0308 1.0000\n I I3 1.0000 0.4991 0.8113 0.9692 1.0000\n I I4 1.0000 0.9991 0.6887 0.5308 1.0000\n I I5 1.0000 0.4991 0.8113 0.5308 1.0000\n I I6 1.0000 0.9991 0.6887 0.9692 1.0000\n I I7 1.0000 0.5009 0.1887 0.0308 1.0000\n I I8 1.0000 0.0009 0.3113 0.4692 1.0000\n I I9 1.0000 0.9072 0.6508 0.7500 1.0000\n I I10 1.0000 0.4072 0.8492 0.7500 1.0000\n I I11 1.0000 0.0928 0.3492 0.2500 1.0000\n I I12 1.0000 0.5928 0.1508 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ZnH9C4(NO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2369\n_cell_length_b 11.5931\n_cell_length_c 8.9385\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnH9C4(NO2)3\n_chemical_formula_sum 'Zn4 H36 C16 N12 O24'\n_cell_volume 853.5459\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2340 0.2500 0.2500 1\n Zn Zn1 1 0.2660 0.7500 0.2500 1\n Zn Zn2 1 0.7660 0.7500 0.7500 1\n Zn Zn3 1 0.7340 0.2500 0.7500 1\n H H4 1 0.2500 0.0000 0.3174 1\n H H5 1 0.2500 0.5000 0.1826 1\n H H6 1 0.7500 0.0000 0.6826 1\n H H7 1 0.7500 0.5000 0.8174 1\n H H8 1 0.1112 0.7829 0.9267 1\n H H9 1 0.1112 0.7171 0.5733 1\n H H10 1 0.3888 0.2829 0.5733 1\n H H11 1 0.3888 0.2171 0.9267 1\n H H12 1 0.8888 0.2171 0.0733 1\n H H13 1 0.8888 0.2829 0.4267 1\n H H14 1 0.6112 0.7171 0.4267 1\n H H15 1 0.6112 0.7829 0.0733 1\n H H16 1 0.8324 0.9190 0.0731 1\n H H17 1 0.8324 0.5810 0.4269 1\n H H18 1 0.6676 0.4190 0.4269 1\n H H19 1 0.6676 0.0810 0.0731 1\n H H20 1 0.1676 0.0810 0.9269 1\n H H21 1 0.1676 0.4190 0.5731 1\n H H22 1 0.3324 0.5810 0.5731 1\n H H23 1 0.3324 0.9190 0.9269 1\n H H24 1 0.9261 0.8780 0.2446 1\n H H25 1 0.9261 0.6220 0.2554 1\n H H26 1 0.5739 0.3780 0.2554 1\n H H27 1 0.5739 0.1220 0.2446 1\n H H28 1 0.0739 0.1220 0.7554 1\n H H29 1 0.0739 0.3780 0.7446 1\n H H30 1 0.4261 0.6220 0.7446 1\n H H31 1 0.4261 0.8780 0.7554 1\n H H32 1 0.8145 0.9392 0.4661 1\n H H33 1 0.8145 0.5608 0.0339 1\n H H34 1 0.6855 0.4392 0.0339 1\n H H35 1 0.6855 0.0608 0.4661 1\n H H36 1 0.1855 0.0608 0.5339 1\n H H37 1 0.1855 0.4392 0.9661 1\n H H38 1 0.3145 0.5608 0.9661 1\n H H39 1 0.3145 0.9392 0.5339 1\n C C40 1 0.2500 0.0000 0.1952 1\n C C41 1 0.2500 0.5000 0.3048 1\n C C42 1 0.7500 0.0000 0.8048 1\n C C43 1 0.7500 0.5000 0.6952 1\n C C44 1 0.0345 0.7185 0.9836 1\n C C45 1 0.0345 0.7815 0.5164 1\n C C46 1 0.4655 0.2185 0.5164 1\n C C47 1 0.4655 0.2815 0.9836 1\n C C48 1 0.9655 0.2815 0.0164 1\n C C49 1 0.9655 0.2185 0.4836 1\n C C50 1 0.5345 0.7815 0.4836 1\n C C51 1 0.5345 0.7185 0.0164 1\n C C52 1 0.2500 0.0000 0.7398 1\n C C53 1 0.2500 0.5000 0.7602 1\n C C54 1 0.7500 0.0000 0.2602 1\n C C55 1 0.7500 0.5000 0.2398 1\n N N56 1 0.8452 0.9267 0.1859 1\n N N57 1 0.8452 0.5733 0.3141 1\n N N58 1 0.6548 0.4267 0.3141 1\n N N59 1 0.6548 0.0733 0.1859 1\n N N60 1 0.1548 0.0733 0.8141 1\n N N61 1 0.1548 0.4267 0.6859 1\n N N62 1 0.3452 0.5733 0.6859 1\n N N63 1 0.3452 0.9267 0.8141 1\n N N64 1 0.2500 0.0000 0.5911 1\n N N65 1 0.2500 0.5000 0.9089 1\n N N66 1 0.7500 0.0000 0.4089 1\n N N67 1 0.7500 0.5000 0.0911 1\n O O68 1 0.7661 0.9044 0.8712 1\n O O69 1 0.7661 0.5956 0.6288 1\n O O70 1 0.7339 0.4044 0.6288 1\n O O71 1 0.7339 0.0956 0.8712 1\n O O72 1 0.2339 0.0956 0.1288 1\n O O73 1 0.2339 0.4044 0.3712 1\n O O74 1 0.2661 0.5956 0.3712 1\n O O75 1 0.2661 0.9044 0.1288 1\n O O76 1 0.9146 0.6772 0.9134 1\n O O77 1 0.9146 0.8228 0.5866 1\n O O78 1 0.5854 0.1772 0.5866 1\n O O79 1 0.5854 0.3228 0.9134 1\n O O80 1 0.0854 0.3228 0.0866 1\n O O81 1 0.0854 0.1772 0.4134 1\n O O82 1 0.4146 0.8228 0.4134 1\n O O83 1 0.4146 0.6772 0.0866 1\n O O84 1 0.0706 0.6900 0.1157 1\n O O85 1 0.0706 0.8100 0.3843 1\n O O86 1 0.4294 0.1900 0.3843 1\n O O87 1 0.4294 0.3100 0.1157 1\n O O88 1 0.9294 0.3100 0.8843 1\n O O89 1 0.9294 0.1900 0.6157 1\n O O90 1 0.5706 0.8100 0.6157 1\n O O91 1 0.5706 0.6900 0.8843 1\n", + "output": "data_image0\n_chemical_formula_structural Zn4H35C16N12O24\n_chemical_formula_sum \"Zn4 H35 C16 N12 O24\"\n_cell_length_a 8.2369\n_cell_length_b 11.5931\n_cell_length_c 8.9385\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2340 0.2500 0.2500 1.0000\n Zn Zn2 1.0000 0.2660 0.7500 0.2500 1.0000\n Zn Zn3 1.0000 0.7660 0.7500 0.7500 1.0000\n Zn Zn4 1.0000 0.7340 0.2500 0.7500 1.0000\n H H1 1.0000 0.2500 0.0000 0.3174 1.0000\n H H2 1.0000 0.2500 0.5000 0.1826 1.0000\n H H3 1.0000 0.7500 0.0000 0.6826 1.0000\n H H4 1.0000 0.7500 0.5000 0.8174 1.0000\n H H5 1.0000 0.1112 0.7829 0.9267 1.0000\n H H6 1.0000 0.1112 0.7171 0.5733 1.0000\n H H7 1.0000 0.3888 0.2829 0.5733 1.0000\n H H8 1.0000 0.3888 0.2171 0.9267 1.0000\n H H9 1.0000 0.8888 0.2171 0.0733 1.0000\n H H10 1.0000 0.8888 0.2829 0.4267 1.0000\n H H11 1.0000 0.6112 0.7171 0.4267 1.0000\n H H12 1.0000 0.6112 0.7829 0.0733 1.0000\n H H13 1.0000 0.8324 0.9190 0.0731 1.0000\n H H14 1.0000 0.8324 0.5810 0.4269 1.0000\n H H15 1.0000 0.6676 0.4190 0.4269 1.0000\n H H16 1.0000 0.6676 0.0810 0.0731 1.0000\n H H17 1.0000 0.1676 0.0810 0.9269 1.0000\n H H18 1.0000 0.1676 0.4190 0.5731 1.0000\n H H19 1.0000 0.3324 0.5810 0.5731 1.0000\n H H20 1.0000 0.3324 0.9190 0.9269 1.0000\n H H21 1.0000 0.9261 0.8780 0.2446 1.0000\n H H22 1.0000 0.9261 0.6220 0.2554 1.0000\n H H23 1.0000 0.5739 0.1220 0.2446 1.0000\n H H24 1.0000 0.0739 0.1220 0.7554 1.0000\n H H25 1.0000 0.0739 0.3780 0.7446 1.0000\n H H26 1.0000 0.4261 0.6220 0.7446 1.0000\n H H27 1.0000 0.4261 0.8780 0.7554 1.0000\n H H28 1.0000 0.8145 0.9392 0.4661 1.0000\n H H29 1.0000 0.8145 0.5608 0.0339 1.0000\n H H30 1.0000 0.6855 0.4392 0.0339 1.0000\n H H31 1.0000 0.6855 0.0608 0.4661 1.0000\n H H32 1.0000 0.1855 0.0608 0.5339 1.0000\n H H33 1.0000 0.1855 0.4392 0.9661 1.0000\n H H34 1.0000 0.3145 0.5608 0.9661 1.0000\n H H35 1.0000 0.3145 0.9392 0.5339 1.0000\n C C1 1.0000 0.2500 0.0000 0.1952 1.0000\n C C2 1.0000 0.2500 0.5000 0.3048 1.0000\n C C3 1.0000 0.7500 0.0000 0.8048 1.0000\n C C4 1.0000 0.7500 0.5000 0.6952 1.0000\n C C5 1.0000 0.0345 0.7185 0.9836 1.0000\n C C6 1.0000 0.0345 0.7815 0.5164 1.0000\n C C7 1.0000 0.4655 0.2185 0.5164 1.0000\n C C8 1.0000 0.4655 0.2815 0.9836 1.0000\n C C9 1.0000 0.9655 0.2815 0.0164 1.0000\n C C10 1.0000 0.9655 0.2185 0.4836 1.0000\n C C11 1.0000 0.5345 0.7815 0.4836 1.0000\n C C12 1.0000 0.5345 0.7185 0.0164 1.0000\n C C13 1.0000 0.2500 0.0000 0.7398 1.0000\n C C14 1.0000 0.2500 0.5000 0.7602 1.0000\n C C15 1.0000 0.7500 0.0000 0.2602 1.0000\n C C16 1.0000 0.7500 0.5000 0.2398 1.0000\n N N1 1.0000 0.8452 0.9267 0.1859 1.0000\n N N2 1.0000 0.8452 0.5733 0.3141 1.0000\n N N3 1.0000 0.6548 0.4267 0.3141 1.0000\n N N4 1.0000 0.6548 0.0733 0.1859 1.0000\n N N5 1.0000 0.1548 0.0733 0.8141 1.0000\n N N6 1.0000 0.1548 0.4267 0.6859 1.0000\n N N7 1.0000 0.3452 0.5733 0.6859 1.0000\n N N8 1.0000 0.3452 0.9267 0.8141 1.0000\n N N9 1.0000 0.2500 0.0000 0.5911 1.0000\n N N10 1.0000 0.2500 0.5000 0.9089 1.0000\n N N11 1.0000 0.7500 0.0000 0.4089 1.0000\n N N12 1.0000 0.7500 0.5000 0.0911 1.0000\n O O1 1.0000 0.7661 0.9044 0.8712 1.0000\n O O2 1.0000 0.7661 0.5956 0.6288 1.0000\n O O3 1.0000 0.7339 0.4044 0.6288 1.0000\n O O4 1.0000 0.7339 0.0956 0.8712 1.0000\n O O5 1.0000 0.2339 0.0956 0.1288 1.0000\n O O6 1.0000 0.2339 0.4044 0.3712 1.0000\n O O7 1.0000 0.2661 0.5956 0.3712 1.0000\n O O8 1.0000 0.2661 0.9044 0.1288 1.0000\n O O9 1.0000 0.9146 0.6772 0.9134 1.0000\n O O10 1.0000 0.9146 0.8228 0.5866 1.0000\n O O11 1.0000 0.5854 0.1772 0.5866 1.0000\n O O12 1.0000 0.5854 0.3228 0.9134 1.0000\n O O13 1.0000 0.0854 0.3228 0.0866 1.0000\n O O14 1.0000 0.0854 0.1772 0.4134 1.0000\n O O15 1.0000 0.4146 0.8228 0.4134 1.0000\n O O16 1.0000 0.4146 0.6772 0.0866 1.0000\n O O17 1.0000 0.0706 0.6900 0.1157 1.0000\n O O18 1.0000 0.0706 0.8100 0.3843 1.0000\n O O19 1.0000 0.4294 0.1900 0.3843 1.0000\n O O20 1.0000 0.4294 0.3100 0.1157 1.0000\n O O21 1.0000 0.9294 0.3100 0.8843 1.0000\n O O22 1.0000 0.9294 0.1900 0.6157 1.0000\n O O23 1.0000 0.5706 0.8100 0.6157 1.0000\n O O24 1.0000 0.5706 0.6900 0.8843 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Dy3Ge13Os4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0172\n_cell_length_b 9.0172\n_cell_length_c 9.0172\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ge13Os4\n_chemical_formula_sum 'Dy6 Ge26 Os8'\n_cell_volume 733.1993\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.5000 0.7500 1\n Dy Dy1 1 0.5000 0.2500 0.0000 1\n Dy Dy2 1 0.7500 -0.0000 0.5000 1\n Dy Dy3 1 0.0000 0.5000 0.2500 1\n Dy Dy4 1 0.5000 0.7500 0.0000 1\n Dy Dy5 1 0.2500 -0.0000 0.5000 1\n Ge Ge6 1 0.5000 0.5000 0.5000 1\n Ge Ge7 1 0.0000 -0.0000 0.0000 1\n Ge Ge8 1 0.7950 0.3563 0.5000 1\n Ge Ge9 1 0.6437 0.5000 0.7950 1\n Ge Ge10 1 0.5000 0.2050 0.6437 1\n Ge Ge11 1 0.2050 0.6437 0.5000 1\n Ge Ge12 1 0.3563 0.5000 0.2050 1\n Ge Ge13 1 0.5000 0.7950 0.3563 1\n Ge Ge14 1 0.7950 0.6437 0.5000 1\n Ge Ge15 1 0.6437 0.5000 0.2050 1\n Ge Ge16 1 0.2050 0.3563 0.5000 1\n Ge Ge17 1 0.3563 0.5000 0.7950 1\n Ge Ge18 1 0.5000 0.7950 0.6437 1\n Ge Ge19 1 0.5000 0.2050 0.3563 1\n Ge Ge20 1 0.2950 -0.0000 0.8563 1\n Ge Ge21 1 0.1437 0.2950 0.0000 1\n Ge Ge22 1 0.0000 0.1437 0.7050 1\n Ge Ge23 1 0.7050 -0.0000 0.1437 1\n Ge Ge24 1 0.8563 0.7050 0.0000 1\n Ge Ge25 1 0.0000 0.8563 0.2950 1\n Ge Ge26 1 0.2950 -0.0000 0.1437 1\n Ge Ge27 1 0.1437 0.7050 0.0000 1\n Ge Ge28 1 0.7050 -0.0000 0.8563 1\n Ge Ge29 1 0.8563 0.2950 0.0000 1\n Ge Ge30 1 0.0000 0.1437 0.2950 1\n Ge Ge31 1 0.0000 0.8563 0.7050 1\n Os Os32 1 0.7500 0.2500 0.7500 1\n Os Os33 1 0.2500 0.7500 0.2500 1\n Os Os34 1 0.7500 0.7500 0.2500 1\n Os Os35 1 0.2500 0.2500 0.7500 1\n Os Os36 1 0.2500 0.7500 0.7500 1\n Os Os37 1 0.7500 0.2500 0.2500 1\n Os Os38 1 0.2500 0.2500 0.2500 1\n Os Os39 1 0.7500 0.7500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Dy6Ge26Os7\n_chemical_formula_sum \"Dy6 Ge26 Os7\"\n_cell_length_a 9.0172\n_cell_length_b 9.0172\n_cell_length_c 9.0172\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.0000 0.5000 0.7500 1.0000\n Dy Dy2 1.0000 0.5000 0.2500 0.0000 1.0000\n Dy Dy3 1.0000 0.7500 0.0000 0.5000 1.0000\n Dy Dy4 1.0000 0.0000 0.5000 0.2500 1.0000\n Dy Dy5 1.0000 0.5000 0.7500 0.0000 1.0000\n Dy Dy6 1.0000 0.2500 0.0000 0.5000 1.0000\n Ge Ge1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ge Ge2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge3 1.0000 0.7950 0.3563 0.5000 1.0000\n Ge Ge4 1.0000 0.6437 0.5000 0.7950 1.0000\n Ge Ge5 1.0000 0.5000 0.2050 0.6437 1.0000\n Ge Ge6 1.0000 0.2050 0.6437 0.5000 1.0000\n Ge Ge7 1.0000 0.3563 0.5000 0.2050 1.0000\n Ge Ge8 1.0000 0.5000 0.7950 0.3563 1.0000\n Ge Ge9 1.0000 0.7950 0.6437 0.5000 1.0000\n Ge Ge10 1.0000 0.6437 0.5000 0.2050 1.0000\n Ge Ge11 1.0000 0.2050 0.3563 0.5000 1.0000\n Ge Ge12 1.0000 0.3563 0.5000 0.7950 1.0000\n Ge Ge13 1.0000 0.5000 0.7950 0.6437 1.0000\n Ge Ge14 1.0000 0.5000 0.2050 0.3563 1.0000\n Ge Ge15 1.0000 0.2950 0.0000 0.8563 1.0000\n Ge Ge16 1.0000 0.1437 0.2950 0.0000 1.0000\n Ge Ge17 1.0000 0.0000 0.1437 0.7050 1.0000\n Ge Ge18 1.0000 0.7050 0.0000 0.1437 1.0000\n Ge Ge19 1.0000 0.8563 0.7050 0.0000 1.0000\n Ge Ge20 1.0000 0.0000 0.8563 0.2950 1.0000\n Ge Ge21 1.0000 0.2950 0.0000 0.1437 1.0000\n Ge Ge22 1.0000 0.1437 0.7050 0.0000 1.0000\n Ge Ge23 1.0000 0.7050 0.0000 0.8563 1.0000\n Ge Ge24 1.0000 0.8563 0.2950 0.0000 1.0000\n Ge Ge25 1.0000 0.0000 0.1437 0.2950 1.0000\n Ge Ge26 1.0000 0.0000 0.8563 0.7050 1.0000\n Os Os1 1.0000 0.7500 0.2500 0.7500 1.0000\n Os Os2 1.0000 0.2500 0.7500 0.2500 1.0000\n Os Os3 1.0000 0.7500 0.7500 0.2500 1.0000\n Os Os4 1.0000 0.2500 0.7500 0.7500 1.0000\n Os Os5 1.0000 0.7500 0.2500 0.2500 1.0000\n Os Os6 1.0000 0.2500 0.2500 0.2500 1.0000\n Os Os7 1.0000 0.7500 0.7500 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2Pd3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1626\n_cell_length_b 6.2248\n_cell_length_c 13.8103\n_cell_angle_alpha 83.6591\n_cell_angle_beta 77.1079\n_cell_angle_gamma 60.3300\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Pd3S4\n_chemical_formula_sum 'Rb4 Pd6 S8'\n_cell_volume 448.7178\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5460 0.2500 0.9080 1\n Rb Rb1 1 0.7040 0.2500 0.5920 1\n Rb Rb2 1 0.4540 0.7500 0.0920 1\n Rb Rb3 1 0.2960 0.7500 0.4080 1\n Pd Pd4 1 0.1250 0.2500 0.7500 1\n Pd Pd5 1 0.8750 0.7500 0.2500 1\n Pd Pd6 1 0.8754 0.2500 0.2491 1\n Pd Pd7 1 0.3746 0.2500 0.2509 1\n Pd Pd8 1 0.1246 0.7500 0.7509 1\n Pd Pd9 1 0.6254 0.7500 0.7491 1\n S S10 1 0.3444 0.9183 0.6360 1\n S S11 1 0.2373 0.9183 0.8640 1\n S S12 1 0.0195 0.5817 0.6360 1\n S S13 1 0.8987 0.5817 0.8640 1\n S S14 1 0.6556 0.0817 0.3640 1\n S S15 1 0.7627 0.0817 0.1360 1\n S S16 1 0.9805 0.4183 0.3640 1\n S S17 1 0.1013 0.4183 0.1360 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Pd6S7\n_chemical_formula_sum \"Rb4 Pd6 S7\"\n_cell_length_a 6.1626\n_cell_length_b 6.2248\n_cell_length_c 13.8103\n_cell_angle_alpha 83.6591\n_cell_angle_beta 77.1079\n_cell_angle_gamma 60.3300\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5460 0.2500 0.9080 1.0000\n Rb Rb2 1.0000 0.7040 0.2500 0.5920 1.0000\n Rb Rb3 1.0000 0.4540 0.7500 0.0920 1.0000\n Rb Rb4 1.0000 0.2960 0.7500 0.4080 1.0000\n Pd Pd1 1.0000 0.1250 0.2500 0.7500 1.0000\n Pd Pd2 1.0000 0.8750 0.7500 0.2500 1.0000\n Pd Pd3 1.0000 0.8754 0.2500 0.2491 1.0000\n Pd Pd4 1.0000 0.3746 0.2500 0.2509 1.0000\n Pd Pd5 1.0000 0.1246 0.7500 0.7509 1.0000\n Pd Pd6 1.0000 0.6254 0.7500 0.7491 1.0000\n S S1 1.0000 0.3444 0.9183 0.6360 1.0000\n S S2 1.0000 0.2373 0.9183 0.8640 1.0000\n S S3 1.0000 0.0195 0.5817 0.6360 1.0000\n S S4 1.0000 0.6556 0.0817 0.3640 1.0000\n S S5 1.0000 0.7627 0.0817 0.1360 1.0000\n S S6 1.0000 0.9805 0.4183 0.3640 1.0000\n S S7 1.0000 0.1013 0.4183 0.1360 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TaSbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9703\n_cell_length_b 5.5531\n_cell_length_c 11.8657\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbO4\n_chemical_formula_sum 'Ta4 Sb4 O16'\n_cell_volume 327.5046\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2500 0.6232 0.2500 1\n Ta Ta1 1 0.2500 0.8768 0.7500 1\n Ta Ta2 1 0.7500 0.3768 0.7500 1\n Ta Ta3 1 0.7500 0.1232 0.2500 1\n Sb Sb4 1 0.1974 0.2500 -0.0000 1\n Sb Sb5 1 0.3026 0.2500 0.5000 1\n Sb Sb6 1 0.6974 0.7500 0.5000 1\n Sb Sb7 1 0.8026 0.7500 -0.0000 1\n O O8 1 0.0822 0.5793 0.0948 1\n O O9 1 0.4178 0.9207 0.5948 1\n O O10 1 0.5822 0.4207 0.5948 1\n O O11 1 0.9178 0.0793 0.0948 1\n O O12 1 0.4923 0.3494 0.1982 1\n O O13 1 0.0077 0.1506 0.6982 1\n O O14 1 0.9923 0.6506 0.6982 1\n O O15 1 0.5077 0.8494 0.1982 1\n O O16 1 0.0077 0.3494 0.3018 1\n O O17 1 0.4923 0.1506 0.8018 1\n O O18 1 0.5077 0.6506 0.8018 1\n O O19 1 0.9923 0.8494 0.3018 1\n O O20 1 0.4178 0.5793 0.4052 1\n O O21 1 0.0822 0.9207 0.9052 1\n O O22 1 0.9178 0.4207 0.9052 1\n O O23 1 0.5822 0.0793 0.4052 1\n", + "output": "data_image0\n_chemical_formula_structural Ta4Sb4O15\n_chemical_formula_sum \"Ta4 Sb4 O15\"\n_cell_length_a 4.9703\n_cell_length_b 5.5531\n_cell_length_c 11.8657\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2500 0.6232 0.2500 1.0000\n Ta Ta2 1.0000 0.2500 0.8768 0.7500 1.0000\n Ta Ta3 1.0000 0.7500 0.3768 0.7500 1.0000\n Ta Ta4 1.0000 0.7500 0.1232 0.2500 1.0000\n Sb Sb1 1.0000 0.1974 0.2500 0.0000 1.0000\n Sb Sb2 1.0000 0.3026 0.2500 0.5000 1.0000\n Sb Sb3 1.0000 0.6974 0.7500 0.5000 1.0000\n Sb Sb4 1.0000 0.8026 0.7500 0.0000 1.0000\n O O1 1.0000 0.0822 0.5793 0.0948 1.0000\n O O2 1.0000 0.4178 0.9207 0.5948 1.0000\n O O3 1.0000 0.9178 0.0793 0.0948 1.0000\n O O4 1.0000 0.4923 0.3494 0.1982 1.0000\n O O5 1.0000 0.0077 0.1506 0.6982 1.0000\n O O6 1.0000 0.9923 0.6506 0.6982 1.0000\n O O7 1.0000 0.5077 0.8494 0.1982 1.0000\n O O8 1.0000 0.0077 0.3494 0.3018 1.0000\n O O9 1.0000 0.4923 0.1506 0.8018 1.0000\n O O10 1.0000 0.5077 0.6506 0.8018 1.0000\n O O11 1.0000 0.9923 0.8494 0.3018 1.0000\n O O12 1.0000 0.4178 0.5793 0.4052 1.0000\n O O13 1.0000 0.0822 0.9207 0.9052 1.0000\n O O14 1.0000 0.9178 0.4207 0.9052 1.0000\n O O15 1.0000 0.5822 0.0793 0.4052 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4049\n_cell_length_b 5.4049\n_cell_length_c 8.8775\n_cell_angle_alpha 84.3779\n_cell_angle_beta 84.3779\n_cell_angle_gamma 60.4474\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlO3\n_chemical_formula_sum 'Al4 O12'\n_cell_volume 224.1421\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6672 0.6682 0.4999 1\n Al Al1 1 0.6682 0.6672 0.9999 1\n Al Al2 1 0.3328 0.3318 0.5001 1\n Al Al3 1 0.3318 0.3328 0.0001 1\n O O4 1 0.9876 0.3823 0.5990 1\n O O5 1 0.3823 0.9876 0.0990 1\n O O6 1 0.0124 0.6177 0.4010 1\n O O7 1 0.6177 0.0124 0.9010 1\n O O8 1 0.3795 0.5998 0.5983 1\n O O9 1 0.5998 0.3795 0.0983 1\n O O10 1 0.6205 0.4002 0.4017 1\n O O11 1 0.4002 0.6205 0.9017 1\n O O12 1 0.5993 0.9912 0.5985 1\n O O13 1 0.9912 0.5993 0.0985 1\n O O14 1 0.4007 0.0088 0.4015 1\n O O15 1 0.0088 0.4007 0.9015 1\n", + "output": "data_image0\n_chemical_formula_structural Al4O11\n_chemical_formula_sum \"Al4 O11\"\n_cell_length_a 5.4049\n_cell_length_b 5.4049\n_cell_length_c 8.8775\n_cell_angle_alpha 84.3779\n_cell_angle_beta 84.3779\n_cell_angle_gamma 60.4474\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6672 0.6682 0.4999 1.0000\n Al Al2 1.0000 0.6682 0.6672 0.9999 1.0000\n Al Al3 1.0000 0.3328 0.3318 0.5001 1.0000\n Al Al4 1.0000 0.3318 0.3328 0.0001 1.0000\n O O1 1.0000 0.9876 0.3823 0.5990 1.0000\n O O2 1.0000 0.3823 0.9876 0.0990 1.0000\n O O3 1.0000 0.0124 0.6177 0.4010 1.0000\n O O4 1.0000 0.6177 0.0124 0.9010 1.0000\n O O5 1.0000 0.3795 0.5998 0.5983 1.0000\n O O6 1.0000 0.5998 0.3795 0.0983 1.0000\n O O7 1.0000 0.6205 0.4002 0.4017 1.0000\n O O8 1.0000 0.4002 0.6205 0.9017 1.0000\n O O9 1.0000 0.5993 0.9912 0.5985 1.0000\n O O10 1.0000 0.9912 0.5993 0.0985 1.0000\n O O11 1.0000 0.0088 0.4007 0.9015 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ta(SnS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3165\n_cell_length_b 3.3165\n_cell_length_c 24.1228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta(SnS)2\n_chemical_formula_sum 'Ta2 Sn4 S4'\n_cell_volume 229.7841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.6667 0.3333 0.7500 1\n Ta Ta1 1 0.3333 0.6667 0.2500 1\n Sn Sn2 1 0.6667 0.3333 0.9397 1\n Sn Sn3 1 0.3333 0.6667 0.0603 1\n Sn Sn4 1 0.3333 0.6667 0.4397 1\n Sn Sn5 1 0.6667 0.3333 0.5603 1\n S S6 1 0.6667 0.3333 0.3149 1\n S S7 1 0.3333 0.6667 0.6851 1\n S S8 1 0.3333 0.6667 0.8149 1\n S S9 1 0.6667 0.3333 0.1851 1\n", + "output": "data_image0\n_chemical_formula_structural Ta2Sn3S4\n_chemical_formula_sum \"Ta2 Sn3 S4\"\n_cell_length_a 3.3165\n_cell_length_b 3.3165\n_cell_length_c 24.1228\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.6667 0.3333 0.7500 1.0000\n Ta Ta2 1.0000 0.3333 0.6667 0.2500 1.0000\n Sn Sn1 1.0000 0.3333 0.6667 0.0603 1.0000\n Sn Sn2 1.0000 0.3333 0.6667 0.4397 1.0000\n Sn Sn3 1.0000 0.6667 0.3333 0.5603 1.0000\n S S1 1.0000 0.6667 0.3333 0.3149 1.0000\n S S2 1.0000 0.3333 0.6667 0.6851 1.0000\n S S3 1.0000 0.3333 0.6667 0.8149 1.0000\n S S4 1.0000 0.6667 0.3333 0.1851 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sc2CoGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3894\n_cell_length_b 5.3894\n_cell_length_c 9.6031\n_cell_angle_alpha 63.7645\n_cell_angle_beta 63.7645\n_cell_angle_gamma 43.5843\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2CoGe2\n_chemical_formula_sum 'Sc4 Co2 Ge4'\n_cell_volume 169.1088\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.9945 0.9945 0.3329 1\n Sc Sc1 1 0.0055 0.0055 0.6671 1\n Sc Sc2 1 0.8195 0.8195 0.1065 1\n Sc Sc3 1 0.1805 0.1805 0.8935 1\n Co Co4 1 0.7217 0.7217 0.6290 1\n Co Co5 1 0.2783 0.2783 0.3710 1\n Ge Ge6 1 0.6482 0.6482 0.4255 1\n Ge Ge7 1 0.3518 0.3518 0.5745 1\n Ge Ge8 1 0.5201 0.5201 0.1261 1\n Ge Ge9 1 0.4799 0.4799 0.8739 1\n", + "output": "data_image0\n_chemical_formula_structural Sc4CoGe4\n_chemical_formula_sum \"Sc4 Co1 Ge4\"\n_cell_length_a 5.3894\n_cell_length_b 5.3894\n_cell_length_c 9.6031\n_cell_angle_alpha 63.7645\n_cell_angle_beta 63.7645\n_cell_angle_gamma 43.5843\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.9945 0.9945 0.3329 1.0000\n Sc Sc2 1.0000 0.0055 0.0055 0.6671 1.0000\n Sc Sc3 1.0000 0.8195 0.8195 0.1065 1.0000\n Sc Sc4 1.0000 0.1805 0.1805 0.8935 1.0000\n Co Co1 1.0000 0.2783 0.2783 0.3710 1.0000\n Ge Ge1 1.0000 0.6482 0.6482 0.4255 1.0000\n Ge Ge2 1.0000 0.3518 0.3518 0.5745 1.0000\n Ge Ge3 1.0000 0.5201 0.5201 0.1261 1.0000\n Ge Ge4 1.0000 0.4799 0.4799 0.8739 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaIn(NF3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1431\n_cell_length_b 6.1431\n_cell_length_c 6.1431\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaIn(NF3)2\n_chemical_formula_sum 'Na1 In1 N2 F6'\n_cell_volume 163.9280\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.5000 1\n In In1 1 0.0000 0.0000 0.0000 1\n N N2 1 0.2500 0.2500 0.2500 1\n N N3 1 0.7500 0.7500 0.7500 1\n F F4 1 0.7587 0.2413 0.2413 1\n F F5 1 0.2413 0.7587 0.7587 1\n F F6 1 0.2413 0.7587 0.2413 1\n F F7 1 0.7587 0.2413 0.7587 1\n F F8 1 0.2413 0.2413 0.7587 1\n F F9 1 0.7587 0.7587 0.2413 1\n", + "output": "data_image0\n_chemical_formula_structural NaInN2F5\n_chemical_formula_sum \"Na1 In1 N2 F5\"\n_cell_length_a 6.1431\n_cell_length_b 6.1431\n_cell_length_c 6.1431\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.0000 0.0000 0.0000 1.0000\n N N1 1.0000 0.2500 0.2500 0.2500 1.0000\n N N2 1.0000 0.7500 0.7500 0.7500 1.0000\n F F1 1.0000 0.7587 0.2413 0.2413 1.0000\n F F2 1.0000 0.2413 0.7587 0.2413 1.0000\n F F3 1.0000 0.7587 0.2413 0.7587 1.0000\n F F4 1.0000 0.2413 0.2413 0.7587 1.0000\n F F5 1.0000 0.7587 0.7587 0.2413 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Er2MgCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6283\n_cell_length_b 7.5403\n_cell_length_c 7.5403\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2MgCu2\n_chemical_formula_sum 'Er4 Mg2 Cu4'\n_cell_volume 206.2930\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5000 0.1702 0.6702 1\n Er Er1 1 0.5000 0.8298 0.3298 1\n Er Er2 1 0.5000 0.3298 0.1702 1\n Er Er3 1 0.5000 0.6702 0.8298 1\n Mg Mg4 1 -0.0000 0.0000 0.0000 1\n Mg Mg5 1 -0.0000 0.5000 0.5000 1\n Cu Cu6 1 -0.0000 0.6223 0.1223 1\n Cu Cu7 1 0.0000 0.3777 0.8777 1\n Cu Cu8 1 0.0000 0.8777 0.6223 1\n Cu Cu9 1 0.0000 0.1223 0.3777 1\n", + "output": "data_image0\n_chemical_formula_structural Er4Mg2Cu3\n_chemical_formula_sum \"Er4 Mg2 Cu3\"\n_cell_length_a 3.6283\n_cell_length_b 7.5403\n_cell_length_c 7.5403\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.5000 0.1702 0.6702 1.0000\n Er Er2 1.0000 0.5000 0.8298 0.3298 1.0000\n Er Er3 1.0000 0.5000 0.3298 0.1702 1.0000\n Er Er4 1.0000 0.5000 0.6702 0.8298 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.0000 0.6223 0.1223 1.0000\n Cu Cu2 1.0000 0.0000 0.3777 0.8777 1.0000\n Cu Cu3 1.0000 0.0000 0.1223 0.3777 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_UFe2SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6589\n_cell_length_b 5.6589\n_cell_length_c 6.4845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 141.2542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UFe2SiC\n_chemical_formula_sum 'U2 Fe4 Si2 C2'\n_cell_volume 129.9661\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.5605 0.4395 0.2500 1\n U U1 1 0.4395 0.5605 0.7500 1\n Fe Fe2 1 0.8363 0.1637 0.0543 1\n Fe Fe3 1 0.1637 0.8363 0.9457 1\n Fe Fe4 1 0.1637 0.8363 0.5543 1\n Fe Fe5 1 0.8363 0.1637 0.4457 1\n Si Si6 1 0.2803 0.7197 0.2500 1\n Si Si7 1 0.7197 0.2803 0.7500 1\n C C8 1 -0.0000 0.0000 0.0000 1\n C C9 1 -0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural U2Fe4Si2C\n_chemical_formula_sum \"U2 Fe4 Si2 C1\"\n_cell_length_a 5.6589\n_cell_length_b 5.6589\n_cell_length_c 6.4845\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 141.2542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.5605 0.4395 0.2500 1.0000\n U U2 1.0000 0.4395 0.5605 0.7500 1.0000\n Fe Fe1 1.0000 0.8363 0.1637 0.0543 1.0000\n Fe Fe2 1.0000 0.1637 0.8363 0.9457 1.0000\n Fe Fe3 1.0000 0.1637 0.8363 0.5543 1.0000\n Fe Fe4 1.0000 0.8363 0.1637 0.4457 1.0000\n Si Si1 1.0000 0.2803 0.7197 0.2500 1.0000\n Si Si2 1.0000 0.7197 0.2803 0.7500 1.0000\n C C1 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Gd2Co2I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0210\n_cell_length_b 4.0210\n_cell_length_c 17.1276\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd2Co2I\n_chemical_formula_sum 'Gd4 Co4 I2'\n_cell_volume 239.8303\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 -0.0000 0.0000 0.1051 1\n Gd Gd1 1 0.0000 -0.0000 0.8949 1\n Gd Gd2 1 0.0000 -0.0000 0.6051 1\n Gd Gd3 1 -0.0000 0.0000 0.3949 1\n Co Co4 1 0.3333 0.6667 0.5025 1\n Co Co5 1 0.6667 0.3333 0.4975 1\n Co Co6 1 0.6667 0.3333 0.0025 1\n Co Co7 1 0.3333 0.6667 0.9975 1\n I I8 1 0.3333 0.6667 0.2500 1\n I I9 1 0.6667 0.3333 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Gd4Co3I2\n_chemical_formula_sum \"Gd4 Co3 I2\"\n_cell_length_a 4.0210\n_cell_length_b 4.0210\n_cell_length_c 17.1276\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.0000 0.1051 1.0000\n Gd Gd2 1.0000 0.0000 0.0000 0.8949 1.0000\n Gd Gd3 1.0000 0.0000 0.0000 0.6051 1.0000\n Gd Gd4 1.0000 0.0000 0.0000 0.3949 1.0000\n Co Co1 1.0000 0.3333 0.6667 0.5025 1.0000\n Co Co2 1.0000 0.6667 0.3333 0.4975 1.0000\n Co Co3 1.0000 0.6667 0.3333 0.0025 1.0000\n I I1 1.0000 0.3333 0.6667 0.2500 1.0000\n I I2 1.0000 0.6667 0.3333 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La2CdPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8993\n_cell_length_b 7.8993\n_cell_length_c 3.9686\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2CdPd2\n_chemical_formula_sum 'La4 Cd2 Pd4'\n_cell_volume 247.6365\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.6764 0.1764 0.5000 1\n La La1 1 0.3236 0.8236 0.5000 1\n La La2 1 0.1764 0.3236 0.5000 1\n La La3 1 0.8236 0.6764 0.5000 1\n Cd Cd4 1 0.0000 -0.0000 0.0000 1\n Cd Cd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.1268 0.6268 0.0000 1\n Pd Pd7 1 0.8732 0.3732 -0.0000 1\n Pd Pd8 1 0.6268 0.8732 0.0000 1\n Pd Pd9 1 0.3732 0.1268 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural La4Cd2Pd3\n_chemical_formula_sum \"La4 Cd2 Pd3\"\n_cell_length_a 7.8993\n_cell_length_b 7.8993\n_cell_length_c 3.9686\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6764 0.1764 0.5000 1.0000\n La La2 1.0000 0.3236 0.8236 0.5000 1.0000\n La La3 1.0000 0.1764 0.3236 0.5000 1.0000\n La La4 1.0000 0.8236 0.6764 0.5000 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd2 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd1 1.0000 0.1268 0.6268 0.0000 1.0000\n Pd Pd2 1.0000 0.8732 0.3732 0.0000 1.0000\n Pd Pd3 1.0000 0.6268 0.8732 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tm2MgSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1388\n_cell_length_b 7.0731\n_cell_length_c 7.0731\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm2MgSi2\n_chemical_formula_sum 'Tm4 Mg2 Si4'\n_cell_volume 207.0571\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5000 0.1781 0.6781 1\n Tm Tm1 1 0.5000 0.8219 0.3219 1\n Tm Tm2 1 0.5000 0.3219 0.1781 1\n Tm Tm3 1 0.5000 0.6781 0.8219 1\n Mg Mg4 1 0.0000 0.0000 -0.0000 1\n Mg Mg5 1 0.0000 0.5000 0.5000 1\n Si Si6 1 -0.0000 0.6186 0.1186 1\n Si Si7 1 0.0000 0.3814 0.8814 1\n Si Si8 1 0.0000 0.8814 0.6186 1\n Si Si9 1 -0.0000 0.1186 0.3814 1\n", + "output": "data_image0\n_chemical_formula_structural Tm4Mg2Si3\n_chemical_formula_sum \"Tm4 Mg2 Si3\"\n_cell_length_a 4.1388\n_cell_length_b 7.0731\n_cell_length_c 7.0731\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.5000 0.1781 0.6781 1.0000\n Tm Tm2 1.0000 0.5000 0.8219 0.3219 1.0000\n Tm Tm3 1.0000 0.5000 0.3219 0.1781 1.0000\n Tm Tm4 1.0000 0.5000 0.6781 0.8219 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.0000 0.6186 0.1186 1.0000\n Si Si2 1.0000 0.0000 0.3814 0.8814 1.0000\n Si Si3 1.0000 0.0000 0.8814 0.6186 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaSr2ReO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8092\n_cell_length_b 5.8092\n_cell_length_c 5.8092\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSr2ReO6\n_chemical_formula_sum 'Na1 Sr2 Re1 O6'\n_cell_volume 138.6206\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.5000 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Sr Sr2 1 0.7500 0.7500 0.7500 1\n Re Re3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7694 0.2306 0.2306 1\n O O5 1 0.2306 0.7694 0.7694 1\n O O6 1 0.2306 0.7694 0.2306 1\n O O7 1 0.7694 0.2306 0.7694 1\n O O8 1 0.2306 0.2306 0.7694 1\n O O9 1 0.7694 0.7694 0.2306 1\n", + "output": "data_image0\n_chemical_formula_structural NaSr2ReO5\n_chemical_formula_sum \"Na1 Sr2 Re1 O5\"\n_cell_length_a 5.8092\n_cell_length_b 5.8092\n_cell_length_c 5.8092\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr2 1.0000 0.7500 0.7500 0.7500 1.0000\n Re Re1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2306 0.7694 0.7694 1.0000\n O O2 1.0000 0.2306 0.7694 0.2306 1.0000\n O O3 1.0000 0.7694 0.2306 0.7694 1.0000\n O O4 1.0000 0.2306 0.2306 0.7694 1.0000\n O O5 1.0000 0.7694 0.7694 0.2306 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm2MgPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7500\n_cell_length_b 7.7500\n_cell_length_c 3.8703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2MgPd2\n_chemical_formula_sum 'Sm4 Mg2 Pd4'\n_cell_volume 232.4583\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.6706 0.1706 0.5000 1\n Sm Sm1 1 0.3294 0.8294 0.5000 1\n Sm Sm2 1 0.1706 0.3294 0.5000 1\n Sm Sm3 1 0.8294 0.6706 0.5000 1\n Mg Mg4 1 0.0000 -0.0000 0.0000 1\n Mg Mg5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.1299 0.6299 -0.0000 1\n Pd Pd7 1 0.8701 0.3701 0.0000 1\n Pd Pd8 1 0.6299 0.8701 -0.0000 1\n Pd Pd9 1 0.3701 0.1299 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Sm4Mg2Pd3\n_chemical_formula_sum \"Sm4 Mg2 Pd3\"\n_cell_length_a 7.7500\n_cell_length_b 7.7500\n_cell_length_c 3.8703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.6706 0.1706 0.5000 1.0000\n Sm Sm2 1.0000 0.3294 0.8294 0.5000 1.0000\n Sm Sm3 1.0000 0.1706 0.3294 0.5000 1.0000\n Sm Sm4 1.0000 0.8294 0.6706 0.5000 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd1 1.0000 0.8701 0.3701 0.0000 1.0000\n Pd Pd2 1.0000 0.6299 0.8701 0.0000 1.0000\n Pd Pd3 1.0000 0.3701 0.1299 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zr6Be15Pd8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0885\n_cell_length_b 8.0885\n_cell_length_c 8.0885\n_cell_angle_alpha 59.9964\n_cell_angle_beta 59.9964\n_cell_angle_gamma 59.9964\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr6Be15Pd8\n_chemical_formula_sum 'Zr6 Be15 Pd8'\n_cell_volume 374.1568\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.7008 0.2992 0.2992 1\n Zr Zr1 1 0.2992 0.7008 0.7008 1\n Zr Zr2 1 0.2992 0.7008 0.2992 1\n Zr Zr3 1 0.7008 0.2992 0.7008 1\n Zr Zr4 1 0.2992 0.2992 0.7008 1\n Zr Zr5 1 0.7008 0.7008 0.2992 1\n Be Be6 1 0.3248 0.3248 0.3248 1\n Be Be7 1 0.6752 0.6752 0.6752 1\n Be Be8 1 0.3248 0.3248 0.0256 1\n Be Be9 1 0.3248 0.0256 0.3248 1\n Be Be10 1 0.6752 0.6752 0.9744 1\n Be Be11 1 0.6752 0.9744 0.6752 1\n Be Be12 1 0.0256 0.3248 0.3248 1\n Be Be13 1 0.9744 0.6752 0.6752 1\n Be Be14 1 0.5000 -0.0000 0.0000 1\n Be Be15 1 -0.0000 0.5000 0.5000 1\n Be Be16 1 -0.0000 0.5000 0.0000 1\n Be Be17 1 0.5000 -0.0000 0.5000 1\n Be Be18 1 -0.0000 0.0000 0.5000 1\n Be Be19 1 0.5000 0.5000 -0.0000 1\n Be Be20 1 -0.0000 -0.0000 0.0000 1\n Pd Pd21 1 0.1251 0.1251 0.1251 1\n Pd Pd22 1 0.8749 0.8749 0.8749 1\n Pd Pd23 1 0.1251 0.1251 0.6248 1\n Pd Pd24 1 0.1251 0.6248 0.1251 1\n Pd Pd25 1 0.8749 0.8749 0.3752 1\n Pd Pd26 1 0.8749 0.3752 0.8749 1\n Pd Pd27 1 0.6248 0.1251 0.1251 1\n Pd Pd28 1 0.3752 0.8749 0.8749 1\n", + "output": "data_image0\n_chemical_formula_structural Zr5Be15Pd8\n_chemical_formula_sum \"Zr5 Be15 Pd8\"\n_cell_length_a 8.0885\n_cell_length_b 8.0885\n_cell_length_c 8.0885\n_cell_angle_alpha 59.9964\n_cell_angle_beta 59.9964\n_cell_angle_gamma 59.9964\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.2992 0.7008 0.7008 1.0000\n Zr Zr2 1.0000 0.2992 0.7008 0.2992 1.0000\n Zr Zr3 1.0000 0.7008 0.2992 0.7008 1.0000\n Zr Zr4 1.0000 0.2992 0.2992 0.7008 1.0000\n Zr Zr5 1.0000 0.7008 0.7008 0.2992 1.0000\n Be Be1 1.0000 0.3248 0.3248 0.3248 1.0000\n Be Be2 1.0000 0.6752 0.6752 0.6752 1.0000\n Be Be3 1.0000 0.3248 0.3248 0.0256 1.0000\n Be Be4 1.0000 0.3248 0.0256 0.3248 1.0000\n Be Be5 1.0000 0.6752 0.6752 0.9744 1.0000\n Be Be6 1.0000 0.6752 0.9744 0.6752 1.0000\n Be Be7 1.0000 0.0256 0.3248 0.3248 1.0000\n Be Be8 1.0000 0.9744 0.6752 0.6752 1.0000\n Be Be9 1.0000 0.5000 1.0000 0.0000 1.0000\n Be Be10 1.0000 1.0000 0.5000 0.5000 1.0000\n Be Be11 1.0000 1.0000 0.5000 0.0000 1.0000\n Be Be12 1.0000 0.5000 1.0000 0.5000 1.0000\n Be Be13 1.0000 1.0000 0.0000 0.5000 1.0000\n Be Be14 1.0000 0.5000 0.5000 1.0000 1.0000\n Be Be15 1.0000 1.0000 1.0000 9e-07 1.0000\n Pd Pd1 1.0000 0.1251 0.1251 0.1251 1.0000\n Pd Pd2 1.0000 0.8749 0.8749 0.8749 1.0000\n Pd Pd3 1.0000 0.1251 0.1251 0.6248 1.0000\n Pd Pd4 1.0000 0.1251 0.6248 0.1251 1.0000\n Pd Pd5 1.0000 0.8749 0.8749 0.3752 1.0000\n Pd Pd6 1.0000 0.8749 0.3752 0.8749 1.0000\n Pd Pd7 1.0000 0.6248 0.1251 0.1251 1.0000\n Pd Pd8 1.0000 0.3752 0.8749 0.8749 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YbPO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2363\n_cell_length_b 6.2363\n_cell_length_c 7.0912\n_cell_angle_alpha 116.0860\n_cell_angle_beta 116.0860\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbPO2\n_chemical_formula_sum 'Yb4 P4 O8'\n_cell_volume 215.9797\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.6250 0.8750 0.2500 1\n Yb Yb1 1 0.6250 0.3750 0.2500 1\n Yb Yb2 1 0.6250 0.3750 0.7500 1\n Yb Yb3 1 0.1250 0.3750 0.7500 1\n P P4 1 0.1250 0.3750 0.2500 1\n P P5 1 0.1250 0.8750 0.2500 1\n P P6 1 0.1250 0.8750 0.7500 1\n P P7 1 0.6250 0.8750 0.7500 1\n O O8 1 0.4251 0.1698 0.3396 1\n O O9 1 0.9145 0.1698 0.3396 1\n O O10 1 0.4198 0.1751 0.8396 1\n O O11 1 0.8249 0.5802 0.1604 1\n O O12 1 0.4198 0.6645 0.8396 1\n O O13 1 0.3355 0.5802 0.1604 1\n O O14 1 0.8302 0.5749 0.6604 1\n O O15 1 0.8302 0.0855 0.6604 1\n", + "output": "data_image0\n_chemical_formula_structural Yb4P4O7\n_chemical_formula_sum \"Yb4 P4 O7\"\n_cell_length_a 6.2363\n_cell_length_b 6.2363\n_cell_length_c 7.0912\n_cell_angle_alpha 116.0860\n_cell_angle_beta 116.0860\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.6250 0.8750 0.2500 1.0000\n Yb Yb2 1.0000 0.6250 0.3750 0.2500 1.0000\n Yb Yb3 1.0000 0.6250 0.3750 0.7500 1.0000\n Yb Yb4 1.0000 0.1250 0.3750 0.7500 1.0000\n P P1 1.0000 0.1250 0.3750 0.2500 1.0000\n P P2 1.0000 0.1250 0.8750 0.2500 1.0000\n P P3 1.0000 0.1250 0.8750 0.7500 1.0000\n P P4 1.0000 0.6250 0.8750 0.7500 1.0000\n O O1 1.0000 0.4251 0.1698 0.3396 1.0000\n O O2 1.0000 0.9145 0.1698 0.3396 1.0000\n O O3 1.0000 0.4198 0.1751 0.8396 1.0000\n O O4 1.0000 0.8249 0.5802 0.1604 1.0000\n O O5 1.0000 0.4198 0.6645 0.8396 1.0000\n O O6 1.0000 0.3355 0.5802 0.1604 1.0000\n O O7 1.0000 0.8302 0.5749 0.6604 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ZnRu2Br7N6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7462\n_cell_length_b 10.6820\n_cell_length_c 10.3899\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.4015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRu2Br7N6\n_chemical_formula_sum 'Zn2 Ru4 Br14 N12'\n_cell_volume 857.1797\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2421 0.5258 0.7500 1\n Zn Zn1 1 0.7579 0.4742 0.2500 1\n Ru Ru2 1 0.7149 0.1731 0.7500 1\n Ru Ru3 1 0.2851 0.8269 0.2500 1\n Ru Ru4 1 0.8564 0.8463 0.7500 1\n Ru Ru5 1 0.1436 0.1537 0.2500 1\n Br Br6 1 0.0336 0.1036 0.7500 1\n Br Br7 1 0.9664 0.8964 0.2500 1\n Br Br8 1 0.6385 0.5789 0.4381 1\n Br Br9 1 0.3615 0.4211 0.5619 1\n Br Br10 1 0.3615 0.4211 0.9381 1\n Br Br11 1 0.6385 0.5789 0.0619 1\n Br Br12 1 0.6760 0.9669 0.9208 1\n Br Br13 1 0.3240 0.0331 0.0792 1\n Br Br14 1 0.3240 0.0331 0.4208 1\n Br Br15 1 0.6760 0.9669 0.5792 1\n Br Br16 1 0.2779 0.7530 0.7500 1\n Br Br17 1 0.7221 0.2470 0.2500 1\n Br Br18 1 0.9282 0.4691 0.7500 1\n Br Br19 1 0.0718 0.5309 0.2500 1\n N N20 1 0.0170 0.8287 0.8779 1\n N N21 1 0.9830 0.1713 0.1221 1\n N N22 1 0.9830 0.1713 0.3779 1\n N N23 1 0.0170 0.8287 0.6221 1\n N N24 1 0.7530 0.2769 0.8800 1\n N N25 1 0.2470 0.7231 0.1200 1\n N N26 1 0.2470 0.7231 0.3800 1\n N N27 1 0.7530 0.2769 0.6200 1\n N N28 1 0.7343 0.7063 0.7500 1\n N N29 1 0.2657 0.2937 0.2500 1\n N N30 1 0.4828 0.1348 0.7500 1\n N N31 1 0.5172 0.8652 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Zn2Ru4Br13N12\n_chemical_formula_sum \"Zn2 Ru4 Br13 N12\"\n_cell_length_a 7.7462\n_cell_length_b 10.6820\n_cell_length_c 10.3899\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.4015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2421 0.5258 0.7500 1.0000\n Zn Zn2 1.0000 0.7579 0.4742 0.2500 1.0000\n Ru Ru1 1.0000 0.7149 0.1731 0.7500 1.0000\n Ru Ru2 1.0000 0.2851 0.8269 0.2500 1.0000\n Ru Ru3 1.0000 0.8564 0.8463 0.7500 1.0000\n Ru Ru4 1.0000 0.1436 0.1537 0.2500 1.0000\n Br Br1 1.0000 0.0336 0.1036 0.7500 1.0000\n Br Br2 1.0000 0.9664 0.8964 0.2500 1.0000\n Br Br3 1.0000 0.6385 0.5789 0.4381 1.0000\n Br Br4 1.0000 0.3615 0.4211 0.5619 1.0000\n Br Br5 1.0000 0.3615 0.4211 0.9381 1.0000\n Br Br6 1.0000 0.6385 0.5789 0.0619 1.0000\n Br Br7 1.0000 0.3240 0.0331 0.0792 1.0000\n Br Br8 1.0000 0.3240 0.0331 0.4208 1.0000\n Br Br9 1.0000 0.6760 0.9669 0.5792 1.0000\n Br Br10 1.0000 0.2779 0.7530 0.7500 1.0000\n Br Br11 1.0000 0.7221 0.2470 0.2500 1.0000\n Br Br12 1.0000 0.9282 0.4691 0.7500 1.0000\n Br Br13 1.0000 0.0718 0.5309 0.2500 1.0000\n N N1 1.0000 0.0170 0.8287 0.8779 1.0000\n N N2 1.0000 0.9830 0.1713 0.1222 1.0000\n N N3 1.0000 0.9830 0.1713 0.3779 1.0000\n N N4 1.0000 0.0170 0.8287 0.6222 1.0000\n N N5 1.0000 0.7530 0.2769 0.8800 1.0000\n N N6 1.0000 0.2470 0.7231 0.1200 1.0000\n N N7 1.0000 0.2470 0.7231 0.3800 1.0000\n N N8 1.0000 0.7530 0.2769 0.6200 1.0000\n N N9 1.0000 0.7343 0.7063 0.7500 1.0000\n N N10 1.0000 0.2657 0.2937 0.2500 1.0000\n N N11 1.0000 0.4828 0.1348 0.7500 1.0000\n N N12 1.0000 0.5172 0.8652 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Yb(AlC)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3893\n_cell_length_b 3.3893\n_cell_length_c 17.0771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(AlC)3\n_chemical_formula_sum 'Yb2 Al6 C6'\n_cell_volume 169.8853\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0000 0.0000 0.0000 1\n Yb Yb1 1 0.0000 0.0000 0.5000 1\n Al Al2 1 0.3333 0.6667 0.7500 1\n Al Al3 1 0.6667 0.3333 0.2500 1\n Al Al4 1 0.3333 0.6667 0.1327 1\n Al Al5 1 0.6667 0.3333 0.8673 1\n Al Al6 1 0.6667 0.3333 0.6327 1\n Al Al7 1 0.3333 0.6667 0.3673 1\n C C8 1 0.3333 0.6667 0.5910 1\n C C9 1 0.6667 0.3333 0.4090 1\n C C10 1 0.6667 0.3333 0.0910 1\n C C11 1 0.3333 0.6667 0.9090 1\n C C12 1 0.3333 0.6667 0.2500 1\n C C13 1 0.6667 0.3333 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Yb2Al5C6\n_chemical_formula_sum \"Yb2 Al5 C6\"\n_cell_length_a 3.3893\n_cell_length_b 3.3893\n_cell_length_c 17.0771\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Yb Yb2 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al1 1.0000 0.3333 0.6667 0.7500 1.0000\n Al Al2 1.0000 0.6667 0.3333 0.2500 1.0000\n Al Al3 1.0000 0.3333 0.6667 0.1327 1.0000\n Al Al4 1.0000 0.6667 0.3333 0.8673 1.0000\n Al Al5 1.0000 0.6667 0.3333 0.6327 1.0000\n C C1 1.0000 0.3333 0.6667 0.5910 1.0000\n C C2 1.0000 0.6667 0.3333 0.4090 1.0000\n C C3 1.0000 0.6667 0.3333 0.0910 1.0000\n C C4 1.0000 0.3333 0.6667 0.9090 1.0000\n C C5 1.0000 0.3333 0.6667 0.2500 1.0000\n C C6 1.0000 0.6667 0.3333 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YCrGeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8086\n_cell_length_b 7.4432\n_cell_length_c 8.4864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCrGeO5\n_chemical_formula_sum 'Y4 Cr4 Ge4 O20'\n_cell_volume 366.9034\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 0.3566 0.3265 1\n Y Y1 1 0.5000 0.6434 0.6735 1\n Y Y2 1 0.5000 0.1434 0.8265 1\n Y Y3 1 0.5000 0.8566 0.1735 1\n Cr Cr4 1 0.2495 0.0000 0.5000 1\n Cr Cr5 1 0.7505 0.0000 0.5000 1\n Cr Cr6 1 0.7505 0.5000 0.0000 1\n Cr Cr7 1 0.2495 0.5000 0.0000 1\n Ge Ge8 1 0.0000 0.1173 0.1444 1\n Ge Ge9 1 0.0000 0.8827 0.8556 1\n Ge Ge10 1 0.0000 0.3826 0.6444 1\n Ge Ge11 1 0.0000 0.6173 0.3556 1\n O O12 1 0.2494 0.1108 0.2821 1\n O O13 1 0.7506 0.8892 0.7179 1\n O O14 1 0.2494 0.8892 0.7179 1\n O O15 1 0.7506 0.3892 0.7821 1\n O O16 1 0.7506 0.1108 0.2821 1\n O O17 1 0.2494 0.6108 0.2179 1\n O O18 1 0.7506 0.6108 0.2179 1\n O O19 1 0.2494 0.3892 0.7821 1\n O O20 1 0.0000 0.3426 0.0815 1\n O O21 1 0.0000 0.6574 0.9185 1\n O O22 1 0.0000 0.1574 0.5815 1\n O O23 1 0.0000 0.8426 0.4185 1\n O O24 1 0.5000 0.3316 0.0573 1\n O O25 1 0.5000 0.6684 0.9427 1\n O O26 1 0.5000 0.1684 0.5573 1\n O O27 1 0.5000 0.8316 0.4427 1\n O O28 1 0.2114 0.0000 0.0000 1\n O O29 1 0.7886 0.0000 0.0000 1\n O O30 1 0.7886 0.5000 0.5000 1\n O O31 1 0.2114 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Cr4Ge4O19\n_chemical_formula_sum \"Y4 Cr4 Ge4 O19\"\n_cell_length_a 5.8086\n_cell_length_b 7.4432\n_cell_length_c 8.4864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.3566 0.3265 1.0000\n Y Y2 1.0000 0.5000 0.6434 0.6735 1.0000\n Y Y3 1.0000 0.5000 0.1434 0.8265 1.0000\n Y Y4 1.0000 0.5000 0.8566 0.1735 1.0000\n Cr Cr1 1.0000 0.2495 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.7505 0.0000 0.5000 1.0000\n Cr Cr3 1.0000 0.7505 0.5000 0.0000 1.0000\n Cr Cr4 1.0000 0.2495 0.5000 0.0000 1.0000\n Ge Ge1 1.0000 0.0000 0.1174 0.1444 1.0000\n Ge Ge2 1.0000 0.0000 0.8827 0.8556 1.0000\n Ge Ge3 1.0000 0.0000 0.3826 0.6444 1.0000\n Ge Ge4 1.0000 0.0000 0.6173 0.3556 1.0000\n O O1 1.0000 0.2494 0.1108 0.2821 1.0000\n O O2 1.0000 0.7506 0.8892 0.7179 1.0000\n O O3 1.0000 0.2494 0.8892 0.7179 1.0000\n O O4 1.0000 0.7506 0.3892 0.7821 1.0000\n O O5 1.0000 0.7506 0.1108 0.2821 1.0000\n O O6 1.0000 0.2494 0.6108 0.2179 1.0000\n O O7 1.0000 0.7506 0.6108 0.2179 1.0000\n O O8 1.0000 0.2494 0.3892 0.7821 1.0000\n O O9 1.0000 0.0000 0.3426 0.0815 1.0000\n O O10 1.0000 0.0000 0.6574 0.9185 1.0000\n O O11 1.0000 0.0000 0.1574 0.5815 1.0000\n O O12 1.0000 0.0000 0.8426 0.4185 1.0000\n O O13 1.0000 0.5000 0.6684 0.9427 1.0000\n O O14 1.0000 0.5000 0.1684 0.5573 1.0000\n O O15 1.0000 0.5000 0.8316 0.4427 1.0000\n O O16 1.0000 0.2114 0.0000 0.0000 1.0000\n O O17 1.0000 0.7886 0.0000 0.0000 1.0000\n O O18 1.0000 0.7886 0.5000 0.5000 1.0000\n O O19 1.0000 0.2114 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y3Ga9Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0880\n_cell_length_b 8.0880\n_cell_length_c 8.0880\n_cell_angle_alpha 150.2022\n_cell_angle_beta 104.8228\n_cell_angle_gamma 82.8992\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3Ga9Cu2\n_chemical_formula_sum 'Y3 Ga9 Cu2'\n_cell_volume 248.7826\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3193 0.3193 0.0000 1\n Y Y1 1 0.6807 0.6807 -0.0000 1\n Y Y2 1 0.0000 -0.0000 0.0000 1\n Ga Ga3 1 0.7098 0.3381 0.3717 1\n Ga Ga4 1 0.2902 0.6619 0.6283 1\n Ga Ga5 1 0.9664 0.3381 0.6283 1\n Ga Ga6 1 0.0336 0.6619 0.3717 1\n Ga Ga7 1 0.4084 0.1305 0.2779 1\n Ga Ga8 1 0.5916 0.8695 0.7221 1\n Ga Ga9 1 0.8526 0.1305 0.7221 1\n Ga Ga10 1 0.1474 0.8695 0.2779 1\n Ga Ga11 1 0.5000 -0.0000 0.5000 1\n Cu Cu12 1 0.7196 0.5000 0.2196 1\n Cu Cu13 1 0.2804 0.5000 0.7804 1\n", + "output": "data_image0\n_chemical_formula_structural Y3Ga8Cu2\n_chemical_formula_sum \"Y3 Ga8 Cu2\"\n_cell_length_a 8.0880\n_cell_length_b 8.0880\n_cell_length_c 8.0880\n_cell_angle_alpha 150.2022\n_cell_angle_beta 104.8228\n_cell_angle_gamma 82.8992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3193 0.3193 0.0000 1.0000\n Y Y2 1.0000 0.6807 0.6807 0.0000 1.0000\n Y Y3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.7098 0.3381 0.3717 1.0000\n Ga Ga2 1.0000 0.2902 0.6619 0.6283 1.0000\n Ga Ga3 1.0000 0.0336 0.6619 0.3717 1.0000\n Ga Ga4 1.0000 0.4084 0.1305 0.2779 1.0000\n Ga Ga5 1.0000 0.5916 0.8695 0.7221 1.0000\n Ga Ga6 1.0000 0.8526 0.1305 0.7221 1.0000\n Ga Ga7 1.0000 0.1474 0.8695 0.2779 1.0000\n Ga Ga8 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu1 1.0000 0.7196 0.5000 0.2196 1.0000\n Cu Cu2 1.0000 0.2804 0.5000 0.7804 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tm5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4065\n_cell_length_b 8.4065\n_cell_length_c 6.3834\n_cell_angle_alpha 89.1030\n_cell_angle_beta 89.1030\n_cell_angle_gamma 119.7896\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm5Ga3\n_chemical_formula_sum 'Tm10 Ga6'\n_cell_volume 391.3068\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.8534 0.1466 0.5000 1\n Tm Tm1 1 0.1466 0.8534 0.5000 1\n Tm Tm2 1 0.8145 0.1855 -0.0000 1\n Tm Tm3 1 0.1855 0.8145 -0.0000 1\n Tm Tm4 1 0.5053 0.7460 0.2650 1\n Tm Tm5 1 0.4947 0.2540 0.7350 1\n Tm Tm6 1 0.2540 0.4947 0.7350 1\n Tm Tm7 1 0.7460 0.5053 0.2650 1\n Tm Tm8 1 0.2686 0.2686 0.2254 1\n Tm Tm9 1 0.7314 0.7314 0.7746 1\n Ga Ga10 1 0.9096 0.9096 0.1870 1\n Ga Ga11 1 0.0904 0.0904 0.8130 1\n Ga Ga12 1 0.5019 0.0974 0.2895 1\n Ga Ga13 1 0.4981 0.9026 0.7105 1\n Ga Ga14 1 0.9026 0.4981 0.7105 1\n Ga Ga15 1 0.0974 0.5019 0.2895 1\n", + "output": "data_image0\n_chemical_formula_structural Tm9Ga6\n_chemical_formula_sum \"Tm9 Ga6\"\n_cell_length_a 8.4065\n_cell_length_b 8.4065\n_cell_length_c 6.3834\n_cell_angle_alpha 89.1030\n_cell_angle_beta 89.1030\n_cell_angle_gamma 119.7896\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.8534 0.1466 0.5000 1.0000\n Tm Tm2 1.0000 0.1466 0.8534 0.5000 1.0000\n Tm Tm3 1.0000 0.8145 0.1855 0.0000 1.0000\n Tm Tm4 1.0000 0.1855 0.8145 0.0000 1.0000\n Tm Tm5 1.0000 0.5053 0.7460 0.2650 1.0000\n Tm Tm6 1.0000 0.4947 0.2540 0.7350 1.0000\n Tm Tm7 1.0000 0.2540 0.4947 0.7350 1.0000\n Tm Tm8 1.0000 0.7460 0.5053 0.2650 1.0000\n Tm Tm9 1.0000 0.2686 0.2686 0.2254 1.0000\n Ga Ga1 1.0000 0.9096 0.9096 0.1870 1.0000\n Ga Ga2 1.0000 0.0904 0.0904 0.8130 1.0000\n Ga Ga3 1.0000 0.5019 0.0974 0.2895 1.0000\n Ga Ga4 1.0000 0.4981 0.9026 0.7105 1.0000\n Ga Ga5 1.0000 0.9026 0.4981 0.7105 1.0000\n Ga Ga6 1.0000 0.0974 0.5019 0.2895 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TlBi3F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4844\n_cell_length_b 8.4844\n_cell_length_c 8.4844\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBi3F10\n_chemical_formula_sum 'Tl2 Bi6 F20'\n_cell_volume 431.8613\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.2500 0.2500 1\n Tl Tl1 1 0.7500 0.7500 0.7500 1\n Bi Bi2 1 0.7593 0.2407 0.2407 1\n Bi Bi3 1 0.2407 0.7593 0.7593 1\n Bi Bi4 1 0.2407 0.7593 0.2407 1\n Bi Bi5 1 0.7593 0.2407 0.7593 1\n Bi Bi6 1 0.2407 0.2407 0.7593 1\n Bi Bi7 1 0.7593 0.7593 0.2407 1\n F F8 1 0.8289 0.5000 0.5000 1\n F F9 1 0.1711 0.5000 0.5000 1\n F F10 1 0.5000 0.8289 0.1711 1\n F F11 1 0.5000 0.1711 0.8289 1\n F F12 1 0.5000 0.8289 0.5000 1\n F F13 1 0.1711 0.5000 0.8289 1\n F F14 1 0.5000 0.1711 0.5000 1\n F F15 1 0.8289 0.5000 0.1711 1\n F F16 1 0.5000 0.5000 0.8289 1\n F F17 1 0.5000 0.5000 0.1711 1\n F F18 1 0.1711 0.8289 0.5000 1\n F F19 1 0.8289 0.1711 0.5000 1\n F F20 1 0.1133 0.1133 0.1133 1\n F F21 1 0.8867 0.8867 0.8867 1\n F F22 1 0.1133 0.1133 0.6601 1\n F F23 1 0.1133 0.6601 0.1133 1\n F F24 1 0.8867 0.8867 0.3399 1\n F F25 1 0.8867 0.3399 0.8867 1\n F F26 1 0.6601 0.1133 0.1133 1\n F F27 1 0.3399 0.8867 0.8867 1\n", + "output": "data_image0\n_chemical_formula_structural Tl2Bi6F19\n_chemical_formula_sum \"Tl2 Bi6 F19\"\n_cell_length_a 8.4844\n_cell_length_b 8.4844\n_cell_length_c 8.4844\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tl Tl2 1.0000 0.7500 0.7500 0.7500 1.0000\n Bi Bi1 1.0000 0.7593 0.2407 0.2407 1.0000\n Bi Bi2 1.0000 0.2407 0.7593 0.7593 1.0000\n Bi Bi3 1.0000 0.2407 0.7593 0.2407 1.0000\n Bi Bi4 1.0000 0.7593 0.2407 0.7593 1.0000\n Bi Bi5 1.0000 0.2407 0.2407 0.7593 1.0000\n Bi Bi6 1.0000 0.7593 0.7593 0.2407 1.0000\n F F1 1.0000 0.8289 0.5000 0.5000 1.0000\n F F2 1.0000 0.1711 0.5000 0.5000 1.0000\n F F3 1.0000 0.5000 0.8289 0.1711 1.0000\n F F4 1.0000 0.5000 0.1711 0.8289 1.0000\n F F5 1.0000 0.5000 0.8289 0.5000 1.0000\n F F6 1.0000 0.5000 0.1711 0.5000 1.0000\n F F7 1.0000 0.8289 0.5000 0.1711 1.0000\n F F8 1.0000 0.5000 0.5000 0.8289 1.0000\n F F9 1.0000 0.5000 0.5000 0.1711 1.0000\n F F10 1.0000 0.1711 0.8289 0.5000 1.0000\n F F11 1.0000 0.8289 0.1711 0.5000 1.0000\n F F12 1.0000 0.1133 0.1133 0.1133 1.0000\n F F13 1.0000 0.8867 0.8867 0.8867 1.0000\n F F14 1.0000 0.1133 0.1133 0.6601 1.0000\n F F15 1.0000 0.1133 0.6601 0.1133 1.0000\n F F16 1.0000 0.8867 0.8867 0.3399 1.0000\n F F17 1.0000 0.8867 0.3399 0.8867 1.0000\n F F18 1.0000 0.6601 0.1133 0.1133 1.0000\n F F19 1.0000 0.3399 0.8867 0.8867 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tl3SnI5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1114\n_cell_length_b 9.8770\n_cell_length_c 16.5013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3SnI5\n_chemical_formula_sum 'Tl12 Sn4 I20'\n_cell_volume 1485.0069\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.4386 0.4116 0.2135 1\n Tl Tl1 1 0.0614 0.5884 0.7135 1\n Tl Tl2 1 0.5614 0.9116 0.2865 1\n Tl Tl3 1 0.9386 0.0884 0.7865 1\n Tl Tl4 1 0.7250 0.2929 0.0528 1\n Tl Tl5 1 0.7750 0.7071 0.5528 1\n Tl Tl6 1 0.2750 0.7929 0.4472 1\n Tl Tl7 1 0.2251 0.2071 0.9472 1\n Tl Tl8 1 0.0849 0.6688 0.0248 1\n Tl Tl9 1 0.4151 0.3312 0.5248 1\n Tl Tl10 1 0.9151 0.1688 0.4752 1\n Tl Tl11 1 0.5849 0.8312 0.9752 1\n Sn Sn12 1 0.0773 0.0588 0.2021 1\n Sn Sn13 1 0.4227 0.9412 0.7021 1\n Sn Sn14 1 0.9227 0.5588 0.2979 1\n Sn Sn15 1 0.5773 0.4412 0.7979 1\n I I16 1 0.3981 0.0525 0.1100 1\n I I17 1 0.1019 0.9475 0.6100 1\n I I18 1 0.6019 0.5525 0.3900 1\n I I19 1 0.8981 0.4475 0.8900 1\n I I20 1 0.0756 0.4956 0.4772 1\n I I21 1 0.4244 0.5044 0.9772 1\n I I22 1 0.9244 0.9956 0.0228 1\n I I23 1 0.5756 0.0044 0.5228 1\n I I24 1 0.2624 0.1507 0.3497 1\n I I25 1 0.2376 0.8493 0.8497 1\n I I26 1 0.7376 0.6507 0.1503 1\n I I27 1 0.7624 0.3493 0.6503 1\n I I28 1 0.0859 0.3480 0.1340 1\n I I29 1 0.4141 0.6520 0.6340 1\n I I30 1 0.9141 0.8480 0.3660 1\n I I31 1 0.5859 0.1520 0.8660 1\n I I32 1 0.2246 0.7042 0.2259 1\n I I33 1 0.2754 0.2958 0.7259 1\n I I34 1 0.7754 0.2042 0.2741 1\n I I35 1 0.7246 0.7958 0.7741 1\n", + "output": "data_image0\n_chemical_formula_structural Tl12Sn4I19\n_chemical_formula_sum \"Tl12 Sn4 I19\"\n_cell_length_a 9.1114\n_cell_length_b 9.8770\n_cell_length_c 16.5013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.4386 0.4116 0.2135 1.0000\n Tl Tl2 1.0000 0.0614 0.5884 0.7135 1.0000\n Tl Tl3 1.0000 0.5614 0.9116 0.2865 1.0000\n Tl Tl4 1.0000 0.9386 0.0884 0.7865 1.0000\n Tl Tl5 1.0000 0.7250 0.2929 0.0528 1.0000\n Tl Tl6 1.0000 0.7750 0.7071 0.5528 1.0000\n Tl Tl7 1.0000 0.2749 0.7929 0.4472 1.0000\n Tl Tl8 1.0000 0.2250 0.2071 0.9472 1.0000\n Tl Tl9 1.0000 0.0849 0.6688 0.0248 1.0000\n Tl Tl10 1.0000 0.4151 0.3312 0.5248 1.0000\n Tl Tl11 1.0000 0.9151 0.1688 0.4752 1.0000\n Tl Tl12 1.0000 0.5849 0.8312 0.9752 1.0000\n Sn Sn1 1.0000 0.0773 0.0588 0.2021 1.0000\n Sn Sn2 1.0000 0.4227 0.9412 0.7021 1.0000\n Sn Sn3 1.0000 0.9227 0.5588 0.2979 1.0000\n Sn Sn4 1.0000 0.5773 0.4412 0.7979 1.0000\n I I1 1.0000 0.3981 0.0525 0.1100 1.0000\n I I2 1.0000 0.1019 0.9475 0.6100 1.0000\n I I3 1.0000 0.6019 0.5525 0.3900 1.0000\n I I4 1.0000 0.8981 0.4475 0.8900 1.0000\n I I5 1.0000 0.0756 0.4956 0.4772 1.0000\n I I6 1.0000 0.4244 0.5044 0.9772 1.0000\n I I7 1.0000 0.9244 0.9956 0.0228 1.0000\n I I8 1.0000 0.5756 0.0044 0.5228 1.0000\n I I9 1.0000 0.2624 0.1507 0.3497 1.0000\n I I10 1.0000 0.2376 0.8493 0.8497 1.0000\n I I11 1.0000 0.7624 0.3493 0.6503 1.0000\n I I12 1.0000 0.0859 0.3480 0.1340 1.0000\n I I13 1.0000 0.4141 0.6520 0.6340 1.0000\n I I14 1.0000 0.9141 0.8480 0.3660 1.0000\n I I15 1.0000 0.5859 0.1520 0.8660 1.0000\n I I16 1.0000 0.2246 0.7042 0.2259 1.0000\n I I17 1.0000 0.2754 0.2958 0.7259 1.0000\n I I18 1.0000 0.7754 0.2042 0.2741 1.0000\n I I19 1.0000 0.7246 0.7958 0.7741 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 39 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TlAsO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0117\n_cell_length_b 10.7283\n_cell_length_c 10.8918\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAsO6\n_chemical_formula_sum 'Tl8 As8 O48'\n_cell_volume 1053.0156\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.3577 0.6238 0.6739 1\n Tl Tl1 1 0.6423 0.3762 0.3261 1\n Tl Tl2 1 0.1423 0.1238 0.3261 1\n Tl Tl3 1 0.6423 0.8762 0.1739 1\n Tl Tl4 1 0.8577 0.8762 0.6739 1\n Tl Tl5 1 0.3577 0.1238 0.8261 1\n Tl Tl6 1 0.8577 0.3762 0.8261 1\n Tl Tl7 1 0.1423 0.6238 0.1739 1\n As As8 1 0.0416 0.6631 0.8687 1\n As As9 1 0.9584 0.3369 0.1313 1\n As As10 1 0.4584 0.1631 0.1313 1\n As As11 1 0.9584 0.8369 0.3687 1\n As As12 1 0.5416 0.8369 0.8687 1\n As As13 1 0.0416 0.1631 0.6313 1\n As As14 1 0.5416 0.3369 0.6313 1\n As As15 1 0.4584 0.6631 0.3687 1\n O O16 1 0.5146 0.6700 0.5178 1\n O O17 1 0.4854 0.3300 0.4822 1\n O O18 1 0.9854 0.1700 0.4822 1\n O O19 1 0.4854 0.8300 0.0178 1\n O O20 1 0.0146 0.8300 0.5178 1\n O O21 1 0.5146 0.1700 0.9822 1\n O O22 1 0.0146 0.3300 0.9822 1\n O O23 1 0.9854 0.6700 0.0178 1\n O O24 1 0.2207 0.6004 0.8578 1\n O O25 1 0.7793 0.3996 0.1422 1\n O O26 1 0.2793 0.1004 0.1422 1\n O O27 1 0.7793 0.8996 0.3578 1\n O O28 1 0.7207 0.8996 0.8578 1\n O O29 1 0.2207 0.1004 0.6422 1\n O O30 1 0.7207 0.3996 0.6422 1\n O O31 1 0.2793 0.6004 0.3578 1\n O O32 1 0.4220 0.9264 0.7804 1\n O O33 1 0.5780 0.0736 0.2196 1\n O O34 1 0.0780 0.4264 0.2196 1\n O O35 1 0.5780 0.5736 0.2804 1\n O O36 1 0.9220 0.5736 0.7804 1\n O O37 1 0.4220 0.4264 0.7196 1\n O O38 1 0.9220 0.0736 0.7196 1\n O O39 1 0.0780 0.9264 0.2804 1\n O O40 1 0.1869 0.5590 0.5260 1\n O O41 1 0.8131 0.4410 0.4740 1\n O O42 1 0.3131 0.0590 0.4740 1\n O O43 1 0.8131 0.9410 0.0260 1\n O O44 1 0.6869 0.9410 0.5260 1\n O O45 1 0.1869 0.0590 0.9740 1\n O O46 1 0.6869 0.4410 0.9740 1\n O O47 1 0.3131 0.5590 0.0260 1\n O O48 1 0.2398 0.8158 0.6777 1\n O O49 1 0.7602 0.1842 0.3223 1\n O O50 1 0.2602 0.3158 0.3223 1\n O O51 1 0.7602 0.6842 0.1777 1\n O O52 1 0.7398 0.6842 0.6777 1\n O O53 1 0.2398 0.3158 0.8223 1\n O O54 1 0.7398 0.1842 0.8223 1\n O O55 1 0.2602 0.8158 0.1777 1\n O O56 1 0.0464 0.8104 0.8012 1\n O O57 1 0.9536 0.1896 0.1988 1\n O O58 1 0.4536 0.3104 0.1988 1\n O O59 1 0.9536 0.6896 0.3012 1\n O O60 1 0.5464 0.6896 0.8012 1\n O O61 1 0.0464 0.3104 0.6988 1\n O O62 1 0.5464 0.1896 0.6988 1\n O O63 1 0.4536 0.8104 0.3012 1\n", + "output": "data_image0\n_chemical_formula_structural Tl8As8O47\n_chemical_formula_sum \"Tl8 As8 O47\"\n_cell_length_a 9.0117\n_cell_length_b 10.7283\n_cell_length_c 10.8918\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.3577 0.6238 0.6739 1.0000\n Tl Tl2 1.0000 0.6423 0.3762 0.3261 1.0000\n Tl Tl3 1.0000 0.1423 0.1238 0.3261 1.0000\n Tl Tl4 1.0000 0.6423 0.8762 0.1739 1.0000\n Tl Tl5 1.0000 0.8577 0.8762 0.6739 1.0000\n Tl Tl6 1.0000 0.3577 0.1238 0.8261 1.0000\n Tl Tl7 1.0000 0.8577 0.3762 0.8261 1.0000\n Tl Tl8 1.0000 0.1423 0.6238 0.1739 1.0000\n As As1 1.0000 0.0416 0.6631 0.8687 1.0000\n As As2 1.0000 0.9584 0.3369 0.1313 1.0000\n As As3 1.0000 0.4584 0.1631 0.1313 1.0000\n As As4 1.0000 0.9584 0.8369 0.3687 1.0000\n As As5 1.0000 0.5416 0.8369 0.8687 1.0000\n As As6 1.0000 0.0416 0.1631 0.6313 1.0000\n As As7 1.0000 0.5416 0.3369 0.6313 1.0000\n As As8 1.0000 0.4584 0.6631 0.3687 1.0000\n O O1 1.0000 0.5146 0.6700 0.5178 1.0000\n O O2 1.0000 0.4854 0.3300 0.4822 1.0000\n O O3 1.0000 0.9854 0.1700 0.4822 1.0000\n O O4 1.0000 0.4854 0.8300 0.0178 1.0000\n O O5 1.0000 0.0146 0.8300 0.5178 1.0000\n O O6 1.0000 0.5146 0.1700 0.9822 1.0000\n O O7 1.0000 0.0146 0.3300 0.9822 1.0000\n O O8 1.0000 0.9854 0.6700 0.0178 1.0000\n O O9 1.0000 0.2207 0.6004 0.8578 1.0000\n O O10 1.0000 0.7793 0.3996 0.1422 1.0000\n O O11 1.0000 0.2793 0.1004 0.1422 1.0000\n O O12 1.0000 0.7793 0.8996 0.3578 1.0000\n O O13 1.0000 0.7207 0.8996 0.8578 1.0000\n O O14 1.0000 0.2207 0.1004 0.6422 1.0000\n O O15 1.0000 0.7207 0.3996 0.6422 1.0000\n O O16 1.0000 0.2793 0.6004 0.3578 1.0000\n O O17 1.0000 0.4220 0.9264 0.7804 1.0000\n O O18 1.0000 0.5780 0.0736 0.2196 1.0000\n O O19 1.0000 0.0780 0.4264 0.2196 1.0000\n O O20 1.0000 0.5780 0.5736 0.2804 1.0000\n O O21 1.0000 0.9220 0.5736 0.7804 1.0000\n O O22 1.0000 0.4220 0.4264 0.7196 1.0000\n O O23 1.0000 0.9220 0.0736 0.7196 1.0000\n O O24 1.0000 0.1869 0.5590 0.5260 1.0000\n O O25 1.0000 0.8131 0.4410 0.4740 1.0000\n O O26 1.0000 0.3131 0.0590 0.4740 1.0000\n O O27 1.0000 0.8131 0.9410 0.0260 1.0000\n O O28 1.0000 0.6869 0.9410 0.5260 1.0000\n O O29 1.0000 0.1869 0.0590 0.9740 1.0000\n O O30 1.0000 0.6869 0.4410 0.9740 1.0000\n O O31 1.0000 0.3131 0.5590 0.0260 1.0000\n O O32 1.0000 0.2398 0.8158 0.6777 1.0000\n O O33 1.0000 0.7602 0.1842 0.3223 1.0000\n O O34 1.0000 0.2602 0.3158 0.3223 1.0000\n O O35 1.0000 0.7602 0.6842 0.1777 1.0000\n O O36 1.0000 0.7398 0.6842 0.6777 1.0000\n O O37 1.0000 0.2398 0.3158 0.8223 1.0000\n O O38 1.0000 0.7398 0.1842 0.8223 1.0000\n O O39 1.0000 0.2602 0.8158 0.1777 1.0000\n O O40 1.0000 0.0464 0.8104 0.8012 1.0000\n O O41 1.0000 0.9536 0.1896 0.1988 1.0000\n O O42 1.0000 0.4536 0.3104 0.1988 1.0000\n O O43 1.0000 0.9536 0.6896 0.3012 1.0000\n O O44 1.0000 0.5464 0.6896 0.8012 1.0000\n O O45 1.0000 0.0464 0.3104 0.6988 1.0000\n O O46 1.0000 0.5464 0.1896 0.6988 1.0000\n O O47 1.0000 0.4536 0.8104 0.3012 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TbSbIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5226\n_cell_length_b 7.1902\n_cell_length_c 7.8528\n_cell_angle_alpha 89.9995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbSbIr\n_chemical_formula_sum 'Tb4 Sb4 Ir4'\n_cell_volume 255.3605\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.2500 0.5125 0.1941 1\n Tb Tb1 1 0.7500 0.4875 0.8059 1\n Tb Tb2 1 0.7500 0.9875 0.6941 1\n Tb Tb3 1 0.2500 0.0125 0.3059 1\n Sb Sb4 1 0.2500 0.6788 0.5878 1\n Sb Sb5 1 0.7500 0.3212 0.4122 1\n Sb Sb6 1 0.7500 0.8212 0.0878 1\n Sb Sb7 1 0.2500 0.1788 0.9122 1\n Ir Ir8 1 0.2500 0.7934 0.9124 1\n Ir Ir9 1 0.7500 0.2066 0.0876 1\n Ir Ir10 1 0.7500 0.7066 0.4124 1\n Ir Ir11 1 0.2500 0.2934 0.5876 1\n", + "output": "data_image0\n_chemical_formula_structural Tb4Sb3Ir4\n_chemical_formula_sum \"Tb4 Sb3 Ir4\"\n_cell_length_a 4.5226\n_cell_length_b 7.1902\n_cell_length_c 7.8528\n_cell_angle_alpha 89.9995\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.2500 0.5125 0.1941 1.0000\n Tb Tb2 1.0000 0.7500 0.4875 0.8059 1.0000\n Tb Tb3 1.0000 0.7500 0.9875 0.6941 1.0000\n Tb Tb4 1.0000 0.2500 0.0125 0.3059 1.0000\n Sb Sb1 1.0000 0.2500 0.6788 0.5878 1.0000\n Sb Sb2 1.0000 0.7500 0.8212 0.0878 1.0000\n Sb Sb3 1.0000 0.2500 0.1788 0.9122 1.0000\n Ir Ir1 1.0000 0.2500 0.7934 0.9124 1.0000\n Ir Ir2 1.0000 0.7500 0.2066 0.0876 1.0000\n Ir Ir3 1.0000 0.7500 0.7066 0.4124 1.0000\n Ir Ir4 1.0000 0.2500 0.2934 0.5876 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tb(Al5Ru)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8099\n_cell_length_b 6.8099\n_cell_length_c 9.0803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 97.0059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(Al5Ru)2\n_chemical_formula_sum 'Tb2 Al20 Ru4'\n_cell_volume 417.9527\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.8734 0.1266 0.7500 1\n Tb Tb1 1 0.1266 0.8734 0.2500 1\n Al Al2 1 0.6233 0.3767 0.5501 1\n Al Al3 1 0.3767 0.6233 0.4499 1\n Al Al4 1 0.3767 0.6233 0.0501 1\n Al Al5 1 0.6233 0.3767 0.9499 1\n Al Al6 1 0.2269 0.2269 0.5000 1\n Al Al7 1 0.7731 0.7731 0.5000 1\n Al Al8 1 0.7731 0.7731 0.0000 1\n Al Al9 1 0.2269 0.2269 0.0000 1\n Al Al10 1 0.8417 0.1583 0.1005 1\n Al Al11 1 0.1583 0.8417 0.8995 1\n Al Al12 1 0.1583 0.8417 0.6005 1\n Al Al13 1 0.8417 0.1583 0.3995 1\n Al Al14 1 0.8600 0.5895 0.7500 1\n Al Al15 1 0.1400 0.4105 0.2500 1\n Al Al16 1 0.4105 0.1400 0.7500 1\n Al Al17 1 0.5895 0.8600 0.2500 1\n Al Al18 1 0.2193 0.4811 0.7500 1\n Al Al19 1 0.7807 0.5189 0.2500 1\n Al Al20 1 0.5189 0.7807 0.7500 1\n Al Al21 1 0.4811 0.2193 0.2500 1\n Ru Ru22 1 0.0000 0.5000 0.5000 1\n Ru Ru23 1 0.0000 0.5000 0.0000 1\n Ru Ru24 1 0.5000 -0.0000 0.0000 1\n Ru Ru25 1 0.5000 -0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Tb2Al19Ru4\n_chemical_formula_sum \"Tb2 Al19 Ru4\"\n_cell_length_a 6.8099\n_cell_length_b 6.8099\n_cell_length_c 9.0803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 97.0059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.8734 0.1266 0.7500 1.0000\n Tb Tb2 1.0000 0.1266 0.8734 0.2500 1.0000\n Al Al1 1.0000 0.6233 0.3767 0.5501 1.0000\n Al Al2 1.0000 0.3767 0.6233 0.4499 1.0000\n Al Al3 1.0000 0.3767 0.6233 0.0501 1.0000\n Al Al4 1.0000 0.6233 0.3767 0.9499 1.0000\n Al Al5 1.0000 0.2269 0.2269 0.5000 1.0000\n Al Al6 1.0000 0.7731 0.7731 0.5000 1.0000\n Al Al7 1.0000 0.7731 0.7731 0.0000 1.0000\n Al Al8 1.0000 0.2269 0.2269 0.0000 1.0000\n Al Al9 1.0000 0.1583 0.8417 0.8995 1.0000\n Al Al10 1.0000 0.1583 0.8417 0.6005 1.0000\n Al Al11 1.0000 0.8417 0.1583 0.3995 1.0000\n Al Al12 1.0000 0.8600 0.5895 0.7500 1.0000\n Al Al13 1.0000 0.1400 0.4105 0.2500 1.0000\n Al Al14 1.0000 0.4105 0.1400 0.7500 1.0000\n Al Al15 1.0000 0.5895 0.8600 0.2500 1.0000\n Al Al16 1.0000 0.2193 0.4811 0.7500 1.0000\n Al Al17 1.0000 0.7807 0.5189 0.2500 1.0000\n Al Al18 1.0000 0.5189 0.7807 0.7500 1.0000\n Al Al19 1.0000 0.4811 0.2193 0.2500 1.0000\n Ru Ru1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ru Ru2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ru Ru3 1.0000 0.5000 0.0000 0.0000 1.0000\n Ru Ru4 1.0000 0.5000 0.0000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TlBr4N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4101\n_cell_length_b 10.3002\n_cell_length_c 13.2504\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBr4N\n_chemical_formula_sum 'Tl4 Br16 N4'\n_cell_volume 1011.3482\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.0000 0.6443 1\n Tl Tl1 1 0.7500 0.0000 0.3557 1\n Tl Tl2 1 0.2500 0.5000 0.8557 1\n Tl Tl3 1 0.7500 0.5000 0.1443 1\n Br Br4 1 0.0714 0.1938 0.5645 1\n Br Br5 1 0.9286 0.8062 0.4355 1\n Br Br6 1 0.4286 0.8062 0.5645 1\n Br Br7 1 0.4286 0.6938 0.9355 1\n Br Br8 1 0.5714 0.1938 0.4355 1\n Br Br9 1 0.5714 0.3062 0.0645 1\n Br Br10 1 0.0714 0.3062 0.9355 1\n Br Br11 1 0.9286 0.6938 0.0645 1\n Br Br12 1 0.0000 0.1130 0.1996 1\n Br Br13 1 1.0000 0.8870 0.8004 1\n Br Br14 1 0.5000 0.8870 0.1996 1\n Br Br15 1 0.5000 0.6130 0.3004 1\n Br Br16 1 0.5000 0.1130 0.8004 1\n Br Br17 1 0.5000 0.3870 0.6996 1\n Br Br18 1 0.0000 0.3870 0.3004 1\n Br Br19 1 1.0000 0.6130 0.6996 1\n N N20 1 0.1427 0.2500 0.2500 1\n N N21 1 0.8573 0.7500 0.7500 1\n N N22 1 0.3573 0.7500 0.2500 1\n N N23 1 0.6427 0.2500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Tl4Br15N4\n_chemical_formula_sum \"Tl4 Br15 N4\"\n_cell_length_a 7.4101\n_cell_length_b 10.3002\n_cell_length_c 13.2504\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.0000 0.6443 1.0000\n Tl Tl2 1.0000 0.7500 0.0000 0.3557 1.0000\n Tl Tl3 1.0000 0.2500 0.5000 0.8557 1.0000\n Tl Tl4 1.0000 0.7500 0.5000 0.1443 1.0000\n Br Br1 1.0000 0.0714 0.1938 0.5645 1.0000\n Br Br2 1.0000 0.9286 0.8062 0.4355 1.0000\n Br Br3 1.0000 0.4286 0.8062 0.5645 1.0000\n Br Br4 1.0000 0.4286 0.6938 0.9355 1.0000\n Br Br5 1.0000 0.5714 0.1938 0.4355 1.0000\n Br Br6 1.0000 0.5714 0.3062 0.0645 1.0000\n Br Br7 1.0000 0.0714 0.3062 0.9355 1.0000\n Br Br8 1.0000 0.9286 0.6938 0.0645 1.0000\n Br Br9 1.0000 0.0000 0.1130 0.1996 1.0000\n Br Br10 1.0000 0.5000 0.8870 0.1996 1.0000\n Br Br11 1.0000 0.5000 0.6130 0.3004 1.0000\n Br Br12 1.0000 0.5000 0.1130 0.8004 1.0000\n Br Br13 1.0000 0.5000 0.3870 0.6996 1.0000\n Br Br14 1.0000 0.0000 0.3870 0.3004 1.0000\n Br Br15 1.0000 1.0000 0.6130 0.6996 1.0000\n N N1 1.0000 0.1427 0.2500 0.2500 1.0000\n N N2 1.0000 0.8573 0.7500 0.7500 1.0000\n N N3 1.0000 0.3573 0.7500 0.2500 1.0000\n N N4 1.0000 0.6427 0.2500 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SnIBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4023\n_cell_length_b 9.1105\n_cell_length_c 11.0598\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnIBr\n_chemical_formula_sum 'Sn4 I4 Br4'\n_cell_volume 443.5784\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.2500 0.6105 0.6573 1\n Sn Sn1 1 0.7500 0.3895 0.3427 1\n Sn Sn2 1 0.7500 0.8895 0.1573 1\n Sn Sn3 1 0.2500 0.1105 0.8427 1\n I I4 1 0.2500 0.5153 0.1796 1\n I I5 1 0.7500 0.4847 0.8204 1\n I I6 1 0.7500 0.9847 0.6796 1\n I I7 1 0.2500 0.0153 0.3204 1\n Br Br8 1 0.2500 0.8412 0.9529 1\n Br Br9 1 0.7500 0.1588 0.0471 1\n Br Br10 1 0.7500 0.6588 0.4529 1\n Br Br11 1 0.2500 0.3412 0.5471 1\n", + "output": "data_image0\n_chemical_formula_structural Sn4I3Br4\n_chemical_formula_sum \"Sn4 I3 Br4\"\n_cell_length_a 4.4023\n_cell_length_b 9.1105\n_cell_length_c 11.0598\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.2500 0.6105 0.6573 1.0000\n Sn Sn2 1.0000 0.7500 0.3895 0.3427 1.0000\n Sn Sn3 1.0000 0.7500 0.8895 0.1573 1.0000\n Sn Sn4 1.0000 0.2500 0.1105 0.8427 1.0000\n I I1 1.0000 0.2500 0.5153 0.1796 1.0000\n I I2 1.0000 0.7500 0.4847 0.8204 1.0000\n I I3 1.0000 0.2500 0.0153 0.3204 1.0000\n Br Br1 1.0000 0.2500 0.8412 0.9529 1.0000\n Br Br2 1.0000 0.7500 0.1588 0.0471 1.0000\n Br Br3 1.0000 0.7500 0.6588 0.4529 1.0000\n Br Br4 1.0000 0.2500 0.3412 0.5471 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sc2SnAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6844\n_cell_length_b 7.6844\n_cell_length_c 7.0665\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2SnAu2\n_chemical_formula_sum 'Sc8 Sn4 Au8'\n_cell_volume 417.2777\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.1510 0.1510 0.0000 1\n Sc Sc1 1 0.8490 0.8490 0.0000 1\n Sc Sc2 1 0.6510 0.3490 0.5000 1\n Sc Sc3 1 0.3490 0.6510 0.5000 1\n Sc Sc4 1 0.6839 0.3161 0.0000 1\n Sc Sc5 1 0.3161 0.6839 0.0000 1\n Sc Sc6 1 0.8161 0.8161 0.5000 1\n Sc Sc7 1 0.1839 0.1839 0.5000 1\n Sn Sn8 1 0.5000 0.0000 0.2500 1\n Sn Sn9 1 0.5000 0.0000 0.7500 1\n Sn Sn10 1 0.0000 0.5000 0.2500 1\n Sn Sn11 1 0.0000 0.5000 0.7500 1\n Au Au12 1 0.3702 0.3702 0.2159 1\n Au Au13 1 0.6298 0.6298 0.7841 1\n Au Au14 1 0.6298 0.6298 0.2159 1\n Au Au15 1 0.8702 0.1298 0.7159 1\n Au Au16 1 0.8702 0.1298 0.2841 1\n Au Au17 1 0.3702 0.3702 0.7841 1\n Au Au18 1 0.1298 0.8702 0.2841 1\n Au Au19 1 0.1298 0.8702 0.7159 1\n", + "output": "data_image0\n_chemical_formula_structural Sc7Sn4Au8\n_chemical_formula_sum \"Sc7 Sn4 Au8\"\n_cell_length_a 7.6844\n_cell_length_b 7.6844\n_cell_length_c 7.0665\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.1510 0.1510 0.0000 1.0000\n Sc Sc2 1.0000 0.8490 0.8490 0.0000 1.0000\n Sc Sc3 1.0000 0.6510 0.3490 0.5000 1.0000\n Sc Sc4 1.0000 0.3490 0.6510 0.5000 1.0000\n Sc Sc5 1.0000 0.6839 0.3161 0.0000 1.0000\n Sc Sc6 1.0000 0.8161 0.8161 0.5000 1.0000\n Sc Sc7 1.0000 0.1839 0.1839 0.5000 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.2500 1.0000\n Sn Sn2 1.0000 0.5000 0.0000 0.7500 1.0000\n Sn Sn3 1.0000 0.0000 0.5000 0.2500 1.0000\n Sn Sn4 1.0000 0.0000 0.5000 0.7500 1.0000\n Au Au1 1.0000 0.3702 0.3702 0.2159 1.0000\n Au Au2 1.0000 0.6298 0.6298 0.7841 1.0000\n Au Au3 1.0000 0.6298 0.6298 0.2159 1.0000\n Au Au4 1.0000 0.8702 0.1298 0.7159 1.0000\n Au Au5 1.0000 0.8702 0.1298 0.2841 1.0000\n Au Au6 1.0000 0.3702 0.3702 0.7841 1.0000\n Au Au7 1.0000 0.1298 0.8702 0.2841 1.0000\n Au Au8 1.0000 0.1298 0.8702 0.7159 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbVCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9710\n_cell_length_b 7.6674\n_cell_length_c 10.4518\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVCuF6\n_chemical_formula_sum 'Rb4 V4 Cu4 F24'\n_cell_volume 558.6411\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0105 0.2500 0.6243 1\n Rb Rb1 1 0.9895 0.7500 0.3757 1\n Rb Rb2 1 0.4895 0.7500 0.1243 1\n Rb Rb3 1 0.5105 0.2500 0.8757 1\n V V4 1 0.0000 0.0000 0.0000 1\n V V5 1 0.5000 0.0000 0.5000 1\n V V6 1 0.0000 0.5000 0.0000 1\n V V7 1 0.5000 0.5000 0.5000 1\n Cu Cu8 1 0.2094 0.2500 0.2563 1\n Cu Cu9 1 0.7906 0.7500 0.7437 1\n Cu Cu10 1 0.2906 0.7500 0.7563 1\n Cu Cu11 1 0.7094 0.2500 0.2437 1\n F F12 1 0.2697 0.0502 0.4033 1\n F F13 1 0.7303 0.9498 0.5967 1\n F F14 1 0.2303 0.9498 0.9033 1\n F F15 1 0.7303 0.5502 0.5967 1\n F F16 1 0.7697 0.0502 0.0967 1\n F F17 1 0.2697 0.4498 0.4033 1\n F F18 1 0.7697 0.4498 0.0967 1\n F F19 1 0.2303 0.5502 0.9033 1\n F F20 1 0.5704 0.2500 0.5146 1\n F F21 1 0.4296 0.7500 0.4854 1\n F F22 1 0.9296 0.7500 0.0146 1\n F F23 1 0.0704 0.2500 0.9854 1\n F F24 1 0.1480 0.5089 0.1561 1\n F F25 1 0.8520 0.4911 0.8439 1\n F F26 1 0.3520 0.4911 0.6561 1\n F F27 1 0.8520 0.0089 0.8439 1\n F F28 1 0.6480 0.5089 0.3439 1\n F F29 1 0.1480 0.9911 0.1561 1\n F F30 1 0.6480 0.9911 0.3439 1\n F F31 1 0.3520 0.0089 0.6561 1\n F F32 1 0.4538 0.2500 0.1754 1\n F F33 1 0.5462 0.7500 0.8246 1\n F F34 1 0.0462 0.7500 0.6754 1\n F F35 1 0.9538 0.2500 0.3246 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4V4Cu4F23\n_chemical_formula_sum \"Rb4 V4 Cu4 F23\"\n_cell_length_a 6.9710\n_cell_length_b 7.6674\n_cell_length_c 10.4518\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0105 0.2500 0.6243 1.0000\n Rb Rb2 1.0000 0.9895 0.7500 0.3757 1.0000\n Rb Rb3 1.0000 0.4895 0.7500 0.1243 1.0000\n Rb Rb4 1.0000 0.5105 0.2500 0.8757 1.0000\n V V1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.5000 0.0000 1.0000\n V V4 1.0000 0.5000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.2094 0.2500 0.2563 1.0000\n Cu Cu2 1.0000 0.7906 0.7500 0.7437 1.0000\n Cu Cu3 1.0000 0.2906 0.7500 0.7563 1.0000\n Cu Cu4 1.0000 0.7094 0.2500 0.2437 1.0000\n F F1 1.0000 0.2697 0.0502 0.4033 1.0000\n F F2 1.0000 0.7303 0.9498 0.5967 1.0000\n F F3 1.0000 0.2303 0.9498 0.9033 1.0000\n F F4 1.0000 0.7303 0.5502 0.5967 1.0000\n F F5 1.0000 0.7697 0.0502 0.0967 1.0000\n F F6 1.0000 0.2697 0.4498 0.4033 1.0000\n F F7 1.0000 0.7697 0.4498 0.0967 1.0000\n F F8 1.0000 0.2303 0.5502 0.9033 1.0000\n F F9 1.0000 0.5704 0.2500 0.5146 1.0000\n F F10 1.0000 0.4296 0.7500 0.4854 1.0000\n F F11 1.0000 0.9296 0.7500 0.0146 1.0000\n F F12 1.0000 0.0704 0.2500 0.9854 1.0000\n F F13 1.0000 0.1480 0.5089 0.1561 1.0000\n F F14 1.0000 0.3520 0.4911 0.6561 1.0000\n F F15 1.0000 0.8520 0.0089 0.8439 1.0000\n F F16 1.0000 0.6480 0.5089 0.3439 1.0000\n F F17 1.0000 0.1480 0.9911 0.1561 1.0000\n F F18 1.0000 0.6480 0.9911 0.3439 1.0000\n F F19 1.0000 0.3520 0.0089 0.6561 1.0000\n F F20 1.0000 0.4538 0.2500 0.1754 1.0000\n F F21 1.0000 0.5462 0.7500 0.8246 1.0000\n F F22 1.0000 0.0462 0.7500 0.6754 1.0000\n F F23 1.0000 0.9538 0.2500 0.3246 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb5(TmI4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.0961\n_cell_length_b 15.0961\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb5(TmI4)3\n_chemical_formula_sum 'Rb5 Tm3 I12'\n_cell_volume 905.5528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3333 0.6667 0.0000 1\n Rb Rb1 1 0.6667 0.3333 0.0000 1\n Rb Rb2 1 0.7177 0.0000 0.0000 1\n Rb Rb3 1 0.0000 0.7177 0.0000 1\n Rb Rb4 1 0.2823 0.2823 0.0000 1\n Tm Tm5 1 0.3222 0.0000 0.5000 1\n Tm Tm6 1 0.0000 0.3222 0.5000 1\n Tm Tm7 1 0.6778 0.6778 0.5000 1\n I I8 1 0.1852 0.0000 0.0000 1\n I I9 1 0.0000 0.1852 0.0000 1\n I I10 1 0.8148 0.8148 0.0000 1\n I I11 1 0.4573 0.0000 0.0000 1\n I I12 1 0.0000 0.4573 0.0000 1\n I I13 1 0.5427 0.5427 0.0000 1\n I I14 1 0.2333 0.4412 0.5000 1\n I I15 1 0.5588 0.7921 0.5000 1\n I I16 1 0.4412 0.2333 0.5000 1\n I I17 1 0.2079 0.7667 0.5000 1\n I I18 1 0.7921 0.5588 0.5000 1\n I I19 1 0.7667 0.2079 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb5Tm2I12\n_chemical_formula_sum \"Rb5 Tm2 I12\"\n_cell_length_a 15.0961\n_cell_length_b 15.0961\n_cell_length_c 4.5883\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3333 0.6667 0.0000 1.0000\n Rb Rb2 1.0000 0.6667 0.3333 0.0000 1.0000\n Rb Rb3 1.0000 0.7177 0.0000 0.0000 1.0000\n Rb Rb4 1.0000 1.0000 0.7177 0.0000 1.0000\n Rb Rb5 1.0000 0.2823 0.2823 0.0000 1.0000\n Tm Tm1 1.0000 0.3222 0.0000 0.5000 1.0000\n Tm Tm2 1.0000 0.6778 0.6778 0.5000 1.0000\n I I1 1.0000 0.1852 0.0000 0.0000 1.0000\n I I2 1.0000 0.0000 0.1852 0.0000 1.0000\n I I3 1.0000 0.8148 0.8148 0.0000 1.0000\n I I4 1.0000 0.4573 0.0000 0.0000 1.0000\n I I5 1.0000 0.0000 0.4573 0.0000 1.0000\n I I6 1.0000 0.5427 0.5427 0.0000 1.0000\n I I7 1.0000 0.2333 0.4412 0.5000 1.0000\n I I8 1.0000 0.5588 0.7921 0.5000 1.0000\n I I9 1.0000 0.4412 0.2333 0.5000 1.0000\n I I10 1.0000 0.2079 0.7667 0.5000 1.0000\n I I11 1.0000 0.7921 0.5588 0.5000 1.0000\n I I12 1.0000 0.7667 0.2079 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2LaNb2ClO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9290\n_cell_length_b 3.9290\n_cell_length_c 15.1854\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LaNb2ClO7\n_chemical_formula_sum 'Rb2 La1 Nb2 Cl1 O7'\n_cell_volume 234.4234\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.5000 0.3664 1\n Rb Rb1 1 0.5000 0.5000 0.6336 1\n La La2 1 0.5000 0.5000 0.0000 1\n Nb Nb3 1 0.0000 0.0000 0.1529 1\n Nb Nb4 1 0.0000 0.0000 0.8471 1\n Cl Cl5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.0000 0.5000 0.1240 1\n O O7 1 0.0000 0.5000 0.8760 1\n O O8 1 0.5000 0.0000 0.1240 1\n O O9 1 0.5000 0.0000 0.8760 1\n O O10 1 0.0000 0.0000 0.2720 1\n O O11 1 0.0000 0.0000 0.7280 1\n O O12 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2LaNbClO7\n_chemical_formula_sum \"Rb2 La1 Nb1 Cl1 O7\"\n_cell_length_a 3.9290\n_cell_length_b 3.9290\n_cell_length_c 15.1854\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.5000 0.3664 1.0000\n Rb Rb2 1.0000 0.5000 0.5000 0.6336 1.0000\n La La1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.1529 1.0000\n Cl Cl1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.5000 0.1240 1.0000\n O O2 1.0000 0.0000 0.5000 0.8760 1.0000\n O O3 1.0000 0.5000 0.0000 0.1240 1.0000\n O O4 1.0000 0.5000 0.0000 0.8760 1.0000\n O O5 1.0000 0.0000 0.0000 0.2720 1.0000\n O O6 1.0000 0.0000 0.0000 0.7280 1.0000\n O O7 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 61 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr3Sm2(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4227\n_cell_length_b 8.8011\n_cell_length_c 16.5694\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Sm2(BO3)4\n_chemical_formula_sum 'Sr12 Sm8 B16 O48'\n_cell_volume 1082.4465\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0286 0.3295 0.4583 1\n Sr Sr1 1 0.9714 0.6705 0.9583 1\n Sr Sr2 1 0.5286 0.1705 0.4583 1\n Sr Sr3 1 0.4714 0.8295 0.9583 1\n Sr Sr4 1 0.1796 0.8480 0.4136 1\n Sr Sr5 1 0.8204 0.1520 0.9136 1\n Sr Sr6 1 0.6796 0.6520 0.4136 1\n Sr Sr7 1 0.3204 0.3480 0.9136 1\n Sr Sr8 1 0.3129 0.3508 0.6644 1\n Sr Sr9 1 0.6871 0.6492 0.1644 1\n Sr Sr10 1 0.8129 0.1492 0.6644 1\n Sr Sr11 1 0.1871 0.8508 0.1644 1\n Sm Sm12 1 0.3181 0.4652 0.2902 1\n Sm Sm13 1 0.6819 0.5348 0.7902 1\n Sm Sm14 1 0.8181 0.0348 0.2902 1\n Sm Sm15 1 0.1819 0.9652 0.7902 1\n Sm Sm16 1 0.0308 0.3295 0.1199 1\n Sm Sm17 1 0.9692 0.6705 0.6199 1\n Sm Sm18 1 0.5308 0.1705 0.1199 1\n Sm Sm19 1 0.4692 0.8295 0.6199 1\n B B20 1 0.1705 0.0611 0.9979 1\n B B21 1 0.8295 0.9389 0.4979 1\n B B22 1 0.6705 0.4389 0.9979 1\n B B23 1 0.3295 0.5611 0.4979 1\n B B24 1 0.0082 0.3726 0.7869 1\n B B25 1 0.9918 0.6274 0.2869 1\n B B26 1 0.5082 0.1274 0.7869 1\n B B27 1 0.4918 0.8726 0.2869 1\n B B28 1 0.1608 0.0447 0.5846 1\n B B29 1 0.8392 0.9553 0.0846 1\n B B30 1 0.6608 0.4553 0.5846 1\n B B31 1 0.3392 0.5447 0.0846 1\n B B32 1 0.2169 0.1461 0.2874 1\n B B33 1 0.7831 0.8539 0.7874 1\n B B34 1 0.7169 0.3539 0.2874 1\n B B35 1 0.2831 0.6461 0.7874 1\n O O36 1 0.2456 0.2203 0.2140 1\n O O37 1 0.7544 0.7797 0.7140 1\n O O38 1 0.7456 0.2797 0.2140 1\n O O39 1 0.2544 0.7203 0.7140 1\n O O40 1 0.0929 0.1904 0.5844 1\n O O41 1 0.9071 0.8096 0.0844 1\n O O42 1 0.5929 0.3096 0.5844 1\n O O43 1 0.4071 0.6904 0.0844 1\n O O44 1 0.0927 0.2055 0.0005 1\n O O45 1 0.9073 0.7945 0.5005 1\n O O46 1 0.5927 0.2945 0.0005 1\n O O47 1 0.4073 0.7055 0.5005 1\n O O48 1 0.1318 0.0084 0.2907 1\n O O49 1 0.8682 0.9916 0.7907 1\n O O50 1 0.6318 0.4916 0.2907 1\n O O51 1 0.3682 0.5084 0.7907 1\n O O52 1 0.1987 0.5030 0.0339 1\n O O53 1 0.8013 0.4970 0.5339 1\n O O54 1 0.6987 0.9970 0.0339 1\n O O55 1 0.3013 0.0030 0.5339 1\n O O56 1 0.1109 0.2411 0.7842 1\n O O57 1 0.8891 0.7589 0.2842 1\n O O58 1 0.6109 0.2589 0.7842 1\n O O59 1 0.3891 0.7411 0.2842 1\n O O60 1 0.0471 0.5520 0.2158 1\n O O61 1 0.9529 0.4480 0.7158 1\n O O62 1 0.5471 0.9480 0.2158 1\n O O63 1 0.4529 0.0520 0.7158 1\n O O64 1 0.2679 0.2242 0.3559 1\n O O65 1 0.7321 0.7758 0.8559 1\n O O66 1 0.7679 0.2758 0.3559 1\n O O67 1 0.2321 0.7242 0.8559 1\n O O68 1 0.3837 0.4622 0.4380 1\n O O69 1 0.6163 0.5378 0.9380 1\n O O70 1 0.8837 0.0378 0.4380 1\n O O71 1 0.1163 0.9622 0.9380 1\n O O72 1 0.4046 0.4374 0.1398 1\n O O73 1 0.5954 0.5626 0.6398 1\n O O74 1 0.9046 0.0626 0.1398 1\n O O75 1 0.0954 0.9374 0.6398 1\n O O76 1 0.3054 0.0262 0.0531 1\n O O77 1 0.6946 0.9738 0.5531 1\n O O78 1 0.8054 0.4738 0.0531 1\n O O79 1 0.1946 0.5262 0.5531 1\n O O80 1 0.0574 0.5709 0.3594 1\n O O81 1 0.9426 0.4291 0.8594 1\n O O82 1 0.5574 0.9291 0.3594 1\n O O83 1 0.4426 0.0709 0.8594 1\n", + "output": "data_image0\n_chemical_formula_structural Sr12Sm8B16O47\n_chemical_formula_sum \"Sr12 Sm8 B16 O47\"\n_cell_length_a 7.4227\n_cell_length_b 8.8011\n_cell_length_c 16.5694\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0286 0.3295 0.4583 1.0000\n Sr Sr2 1.0000 0.9714 0.6705 0.9583 1.0000\n Sr Sr3 1.0000 0.5286 0.1705 0.4583 1.0000\n Sr Sr4 1.0000 0.4714 0.8295 0.9583 1.0000\n Sr Sr5 1.0000 0.1796 0.8480 0.4136 1.0000\n Sr Sr6 1.0000 0.8204 0.1520 0.9136 1.0000\n Sr Sr7 1.0000 0.6796 0.6520 0.4136 1.0000\n Sr Sr8 1.0000 0.3204 0.3480 0.9136 1.0000\n Sr Sr9 1.0000 0.3129 0.3508 0.6644 1.0000\n Sr Sr10 1.0000 0.6871 0.6492 0.1644 1.0000\n Sr Sr11 1.0000 0.8129 0.1492 0.6644 1.0000\n Sr Sr12 1.0000 0.1871 0.8508 0.1644 1.0000\n Sm Sm1 1.0000 0.3181 0.4652 0.2902 1.0000\n Sm Sm2 1.0000 0.6819 0.5348 0.7902 1.0000\n Sm Sm3 1.0000 0.8181 0.0348 0.2902 1.0000\n Sm Sm4 1.0000 0.1819 0.9652 0.7902 1.0000\n Sm Sm5 1.0000 0.0308 0.3295 0.1199 1.0000\n Sm Sm6 1.0000 0.9692 0.6705 0.6199 1.0000\n Sm Sm7 1.0000 0.5308 0.1705 0.1199 1.0000\n Sm Sm8 1.0000 0.4692 0.8295 0.6199 1.0000\n B B1 1.0000 0.1705 0.0611 0.9979 1.0000\n B B2 1.0000 0.8295 0.9389 0.4979 1.0000\n B B3 1.0000 0.6705 0.4389 0.9979 1.0000\n B B4 1.0000 0.3295 0.5611 0.4979 1.0000\n B B5 1.0000 0.0082 0.3726 0.7869 1.0000\n B B6 1.0000 0.9918 0.6274 0.2869 1.0000\n B B7 1.0000 0.5082 0.1274 0.7869 1.0000\n B B8 1.0000 0.4918 0.8726 0.2869 1.0000\n B B9 1.0000 0.1608 0.0447 0.5846 1.0000\n B B10 1.0000 0.8392 0.9553 0.0846 1.0000\n B B11 1.0000 0.6608 0.4553 0.5846 1.0000\n B B12 1.0000 0.3392 0.5447 0.0846 1.0000\n B B13 1.0000 0.2169 0.1461 0.2874 1.0000\n B B14 1.0000 0.7831 0.8539 0.7874 1.0000\n B B15 1.0000 0.7169 0.3539 0.2874 1.0000\n B B16 1.0000 0.2831 0.6461 0.7874 1.0000\n O O1 1.0000 0.2456 0.2203 0.2140 1.0000\n O O2 1.0000 0.7544 0.7797 0.7140 1.0000\n O O3 1.0000 0.7456 0.2797 0.2140 1.0000\n O O4 1.0000 0.2544 0.7203 0.7140 1.0000\n O O5 1.0000 0.0929 0.1904 0.5844 1.0000\n O O6 1.0000 0.9071 0.8096 0.0844 1.0000\n O O7 1.0000 0.5929 0.3096 0.5844 1.0000\n O O8 1.0000 0.4071 0.6904 0.0844 1.0000\n O O9 1.0000 0.0927 0.2055 0.0005 1.0000\n O O10 1.0000 0.9073 0.7945 0.5005 1.0000\n O O11 1.0000 0.5927 0.2945 0.0005 1.0000\n O O12 1.0000 0.4073 0.7055 0.5005 1.0000\n O O13 1.0000 0.1318 0.0084 0.2907 1.0000\n O O14 1.0000 0.8682 0.9916 0.7907 1.0000\n O O15 1.0000 0.6318 0.4916 0.2907 1.0000\n O O16 1.0000 0.3682 0.5084 0.7907 1.0000\n O O17 1.0000 0.1987 0.5030 0.0339 1.0000\n O O18 1.0000 0.8013 0.4970 0.5339 1.0000\n O O19 1.0000 0.6987 0.9970 0.0339 1.0000\n O O20 1.0000 0.3013 0.0030 0.5339 1.0000\n O O21 1.0000 0.1109 0.2411 0.7842 1.0000\n O O22 1.0000 0.8891 0.7589 0.2842 1.0000\n O O23 1.0000 0.6109 0.2589 0.7842 1.0000\n O O24 1.0000 0.3891 0.7411 0.2842 1.0000\n O O25 1.0000 0.0471 0.5520 0.2158 1.0000\n O O26 1.0000 0.5471 0.9480 0.2158 1.0000\n O O27 1.0000 0.4529 0.0520 0.7158 1.0000\n O O28 1.0000 0.2679 0.2242 0.3559 1.0000\n O O29 1.0000 0.7321 0.7758 0.8559 1.0000\n O O30 1.0000 0.7679 0.2758 0.3559 1.0000\n O O31 1.0000 0.2321 0.7242 0.8559 1.0000\n O O32 1.0000 0.3837 0.4622 0.4380 1.0000\n O O33 1.0000 0.6163 0.5378 0.9380 1.0000\n O O34 1.0000 0.8837 0.0378 0.4380 1.0000\n O O35 1.0000 0.1163 0.9622 0.9380 1.0000\n O O36 1.0000 0.4046 0.4374 0.1398 1.0000\n O O37 1.0000 0.5954 0.5626 0.6398 1.0000\n O O38 1.0000 0.9046 0.0626 0.1398 1.0000\n O O39 1.0000 0.0954 0.9374 0.6398 1.0000\n O O40 1.0000 0.3054 0.0262 0.0531 1.0000\n O O41 1.0000 0.6946 0.9738 0.5531 1.0000\n O O42 1.0000 0.8054 0.4738 0.0531 1.0000\n O O43 1.0000 0.1946 0.5262 0.5531 1.0000\n O O44 1.0000 0.0574 0.5709 0.3594 1.0000\n O O45 1.0000 0.9426 0.4291 0.8594 1.0000\n O O46 1.0000 0.5574 0.9291 0.3594 1.0000\n O O47 1.0000 0.4426 0.0709 0.8594 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 49 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm23Mg4Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8885\n_cell_length_b 9.8885\n_cell_length_c 22.3893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm23Mg4Ni7\n_chemical_formula_sum 'Sm46 Mg8 Ni14'\n_cell_volume 1895.9656\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.2076 0.4151 0.7191 1\n Sm Sm1 1 0.2076 0.7924 0.7191 1\n Sm Sm2 1 0.7924 0.5849 0.2191 1\n Sm Sm3 1 0.5849 0.7924 0.7191 1\n Sm Sm4 1 0.7924 0.2076 0.2191 1\n Sm Sm5 1 0.4151 0.2076 0.2191 1\n Sm Sm6 1 0.7921 0.5843 0.9478 1\n Sm Sm7 1 0.7921 0.2079 0.9478 1\n Sm Sm8 1 0.2079 0.4157 0.4478 1\n Sm Sm9 1 0.4157 0.2079 0.9478 1\n Sm Sm10 1 0.2079 0.7921 0.4478 1\n Sm Sm11 1 0.5843 0.7921 0.4478 1\n Sm Sm12 1 0.2112 0.4225 0.9910 1\n Sm Sm13 1 0.2112 0.7888 0.9910 1\n Sm Sm14 1 0.7888 0.5775 0.4910 1\n Sm Sm15 1 0.5775 0.7888 0.9910 1\n Sm Sm16 1 0.7888 0.2112 0.4910 1\n Sm Sm17 1 0.4225 0.2112 0.4910 1\n Sm Sm18 1 0.8713 0.7426 0.6339 1\n Sm Sm19 1 0.8713 0.1287 0.6339 1\n Sm Sm20 1 0.1287 0.2574 0.1339 1\n Sm Sm21 1 0.2574 0.1287 0.6339 1\n Sm Sm22 1 0.1287 0.8713 0.1339 1\n Sm Sm23 1 0.7426 0.8713 0.1339 1\n Sm Sm24 1 0.4573 0.9146 0.8562 1\n Sm Sm25 1 0.4573 0.5427 0.8562 1\n Sm Sm26 1 0.5427 0.0854 0.3562 1\n Sm Sm27 1 0.0854 0.5427 0.8562 1\n Sm Sm28 1 0.5427 0.4573 0.3562 1\n Sm Sm29 1 0.9146 0.4573 0.3562 1\n Sm Sm30 1 0.0000 0.0000 0.0005 1\n Sm Sm31 1 0.0000 0.0000 0.5005 1\n Sm Sm32 1 0.4604 0.9208 0.5854 1\n Sm Sm33 1 0.4604 0.5396 0.5854 1\n Sm Sm34 1 0.5396 0.0792 0.0854 1\n Sm Sm35 1 0.0792 0.5396 0.5854 1\n Sm Sm36 1 0.5396 0.4604 0.0854 1\n Sm Sm37 1 0.9208 0.4604 0.0854 1\n Sm Sm38 1 0.7950 0.5901 0.7818 1\n Sm Sm39 1 0.7950 0.2050 0.7818 1\n Sm Sm40 1 0.2050 0.4099 0.2818 1\n Sm Sm41 1 0.4099 0.2050 0.7818 1\n Sm Sm42 1 0.2050 0.7950 0.2818 1\n Sm Sm43 1 0.5901 0.7950 0.2818 1\n Sm Sm44 1 0.6667 0.3333 0.6447 1\n Sm Sm45 1 0.3333 0.6667 0.1447 1\n Mg Mg46 1 0.0000 0.0000 0.7499 1\n Mg Mg47 1 0.0000 0.0000 0.2499 1\n Mg Mg48 1 0.1058 0.2116 0.8630 1\n Mg Mg49 1 0.1058 0.8942 0.8630 1\n Mg Mg50 1 0.8942 0.7884 0.3630 1\n Mg Mg51 1 0.7884 0.8942 0.8630 1\n Mg Mg52 1 0.8942 0.1058 0.3630 1\n Mg Mg53 1 0.2116 0.1058 0.3630 1\n Ni Ni54 1 0.5212 0.0425 0.7100 1\n Ni Ni55 1 0.5212 0.4788 0.7100 1\n Ni Ni56 1 0.4788 0.9575 0.2100 1\n Ni Ni57 1 0.9575 0.4788 0.7100 1\n Ni Ni58 1 0.4788 0.5212 0.2100 1\n Ni Ni59 1 0.0425 0.5212 0.2100 1\n Ni Ni60 1 0.6667 0.3333 0.8634 1\n Ni Ni61 1 0.3333 0.6667 0.3634 1\n Ni Ni62 1 0.1433 0.2866 0.5645 1\n Ni Ni63 1 0.1433 0.8567 0.5645 1\n Ni Ni64 1 0.8567 0.7134 0.0645 1\n Ni Ni65 1 0.7134 0.8567 0.5645 1\n Ni Ni66 1 0.8567 0.1433 0.0645 1\n Ni Ni67 1 0.2866 0.1433 0.0645 1\n", + "output": "data_image0\n_chemical_formula_structural Sm46Mg7Ni14\n_chemical_formula_sum \"Sm46 Mg7 Ni14\"\n_cell_length_a 9.8885\n_cell_length_b 9.8885\n_cell_length_c 22.3893\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.2076 0.4151 0.7191 1.0000\n Sm Sm2 1.0000 0.2076 0.7924 0.7191 1.0000\n Sm Sm3 1.0000 0.7924 0.5849 0.2191 1.0000\n Sm Sm4 1.0000 0.5849 0.7924 0.7191 1.0000\n Sm Sm5 1.0000 0.7924 0.2076 0.2191 1.0000\n Sm Sm6 1.0000 0.4151 0.2076 0.2191 1.0000\n Sm Sm7 1.0000 0.7921 0.5843 0.9478 1.0000\n Sm Sm8 1.0000 0.7921 0.2079 0.9478 1.0000\n Sm Sm9 1.0000 0.2079 0.4157 0.4478 1.0000\n Sm Sm10 1.0000 0.4157 0.2079 0.9478 1.0000\n Sm Sm11 1.0000 0.2079 0.7921 0.4478 1.0000\n Sm Sm12 1.0000 0.5843 0.7921 0.4478 1.0000\n Sm Sm13 1.0000 0.2112 0.4225 0.9910 1.0000\n Sm Sm14 1.0000 0.2112 0.7888 0.9910 1.0000\n Sm Sm15 1.0000 0.7888 0.5775 0.4910 1.0000\n Sm Sm16 1.0000 0.5775 0.7888 0.9910 1.0000\n Sm Sm17 1.0000 0.7888 0.2112 0.4910 1.0000\n Sm Sm18 1.0000 0.4225 0.2112 0.4910 1.0000\n Sm Sm19 1.0000 0.8713 0.7426 0.6339 1.0000\n Sm Sm20 1.0000 0.8713 0.1287 0.6339 1.0000\n Sm Sm21 1.0000 0.1287 0.2574 0.1339 1.0000\n Sm Sm22 1.0000 0.2574 0.1287 0.6339 1.0000\n Sm Sm23 1.0000 0.1287 0.8713 0.1339 1.0000\n Sm Sm24 1.0000 0.7426 0.8713 0.1339 1.0000\n Sm Sm25 1.0000 0.4573 0.9146 0.8562 1.0000\n Sm Sm26 1.0000 0.4573 0.5427 0.8562 1.0000\n Sm Sm27 1.0000 0.5427 0.0854 0.3562 1.0000\n Sm Sm28 1.0000 0.0854 0.5427 0.8562 1.0000\n Sm Sm29 1.0000 0.5427 0.4573 0.3562 1.0000\n Sm Sm30 1.0000 0.9146 0.4573 0.3562 1.0000\n Sm Sm31 1.0000 0.0000 0.0000 0.0005 1.0000\n Sm Sm32 1.0000 0.0000 0.0000 0.5005 1.0000\n Sm Sm33 1.0000 0.4604 0.9208 0.5854 1.0000\n Sm Sm34 1.0000 0.4604 0.5396 0.5854 1.0000\n Sm Sm35 1.0000 0.5396 0.0792 0.0854 1.0000\n Sm Sm36 1.0000 0.0792 0.5396 0.5854 1.0000\n Sm Sm37 1.0000 0.5396 0.4604 0.0854 1.0000\n Sm Sm38 1.0000 0.9208 0.4604 0.0854 1.0000\n Sm Sm39 1.0000 0.7950 0.5901 0.7818 1.0000\n Sm Sm40 1.0000 0.7950 0.2050 0.7818 1.0000\n Sm Sm41 1.0000 0.2050 0.4099 0.2818 1.0000\n Sm Sm42 1.0000 0.4099 0.2050 0.7818 1.0000\n Sm Sm43 1.0000 0.2050 0.7950 0.2818 1.0000\n Sm Sm44 1.0000 0.5901 0.7950 0.2818 1.0000\n Sm Sm45 1.0000 0.6667 0.3333 0.6447 1.0000\n Sm Sm46 1.0000 0.3333 0.6667 0.1447 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.7499 1.0000\n Mg Mg2 1.0000 0.0000 0.0000 0.2499 1.0000\n Mg Mg3 1.0000 0.1058 0.2116 0.8630 1.0000\n Mg Mg4 1.0000 0.8942 0.7884 0.3630 1.0000\n Mg Mg5 1.0000 0.7884 0.8942 0.8630 1.0000\n Mg Mg6 1.0000 0.8942 0.1058 0.3630 1.0000\n Mg Mg7 1.0000 0.2116 0.1058 0.3630 1.0000\n Ni Ni1 1.0000 0.5212 0.0425 0.7100 1.0000\n Ni Ni2 1.0000 0.5212 0.4788 0.7100 1.0000\n Ni Ni3 1.0000 0.4788 0.9575 0.2100 1.0000\n Ni Ni4 1.0000 0.9575 0.4788 0.7100 1.0000\n Ni Ni5 1.0000 0.4788 0.5212 0.2100 1.0000\n Ni Ni6 1.0000 0.0425 0.5212 0.2100 1.0000\n Ni Ni7 1.0000 0.6667 0.3333 0.8634 1.0000\n Ni Ni8 1.0000 0.3333 0.6667 0.3634 1.0000\n Ni Ni9 1.0000 0.1433 0.2866 0.5645 1.0000\n Ni Ni10 1.0000 0.1433 0.8567 0.5645 1.0000\n Ni Ni11 1.0000 0.8567 0.7134 0.0645 1.0000\n Ni Ni12 1.0000 0.7134 0.8567 0.5645 1.0000\n Ni Ni13 1.0000 0.8567 0.1433 0.0645 1.0000\n Ni Ni14 1.0000 0.2866 0.1433 0.0645 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NiPt(CN)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3848\n_cell_length_b 7.3848\n_cell_length_c 7.3848\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPt(CN)6\n_chemical_formula_sum 'Ni1 Pt1 C6 N6'\n_cell_volume 284.7791\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5000 0.5000 0.5000 1\n Pt Pt1 1 0.0000 0.0000 0.0000 1\n C C2 1 0.8067 0.1933 0.1933 1\n C C3 1 0.1933 0.8067 0.8067 1\n C C4 1 0.1933 0.8067 0.1933 1\n C C5 1 0.8067 0.1933 0.8067 1\n C C6 1 0.1933 0.1933 0.8067 1\n C C7 1 0.8067 0.8067 0.1933 1\n N N8 1 0.6954 0.3046 0.3046 1\n N N9 1 0.3046 0.6954 0.6954 1\n N N10 1 0.3046 0.6954 0.3046 1\n N N11 1 0.6954 0.3046 0.6954 1\n N N12 1 0.3046 0.3046 0.6954 1\n N N13 1 0.6954 0.6954 0.3046 1\n", + "output": "data_image0\n_chemical_formula_structural NiPtC6N5\n_chemical_formula_sum \"Ni1 Pt1 C6 N5\"\n_cell_length_a 7.3848\n_cell_length_b 7.3848\n_cell_length_c 7.3848\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5000 0.5000 0.5000 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.8067 0.1933 0.1933 1.0000\n C C2 1.0000 0.1933 0.8067 0.8067 1.0000\n C C3 1.0000 0.1933 0.8067 0.1933 1.0000\n C C4 1.0000 0.8067 0.1933 0.8067 1.0000\n C C5 1.0000 0.1933 0.1933 0.8067 1.0000\n C C6 1.0000 0.8067 0.8067 0.1933 1.0000\n N N1 1.0000 0.6954 0.3046 0.3046 1.0000\n N N2 1.0000 0.3046 0.6954 0.6954 1.0000\n N N3 1.0000 0.3046 0.6954 0.3046 1.0000\n N N4 1.0000 0.6954 0.3046 0.6954 1.0000\n N N5 1.0000 0.3046 0.3046 0.6954 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd2CoRuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8210\n_cell_length_b 5.4468\n_cell_length_c 9.5216\n_cell_angle_alpha 55.1586\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2CoRuO6\n_chemical_formula_sum 'Nd4 Co2 Ru2 O12'\n_cell_volume 247.7706\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.4333 0.2298 0.7493 1\n Nd Nd1 1 0.5667 0.7702 0.2507 1\n Nd Nd2 1 0.9333 0.7702 0.7507 1\n Nd Nd3 1 0.0667 0.2298 0.2493 1\n Co Co4 1 0.0000 0.5000 0.5000 1\n Co Co5 1 0.5000 0.5000 0.0000 1\n Ru Ru6 1 0.0000 0.0000 0.0000 1\n Ru Ru7 1 0.5000 0.0000 0.5000 1\n O O8 1 0.1959 0.7478 0.9508 1\n O O9 1 0.8041 0.2522 0.0492 1\n O O10 1 0.6959 0.2522 0.5492 1\n O O11 1 0.3041 0.7478 0.4508 1\n O O12 1 0.7054 0.8654 0.9447 1\n O O13 1 0.2946 0.1346 0.0553 1\n O O14 1 0.2054 0.1346 0.5553 1\n O O15 1 0.7946 0.8654 0.4447 1\n O O16 1 0.0327 0.3478 0.7533 1\n O O17 1 0.9673 0.6522 0.2467 1\n O O18 1 0.5327 0.6522 0.7467 1\n O O19 1 0.4673 0.3478 0.2533 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Co2Ru2O11\n_chemical_formula_sum \"Nd4 Co2 Ru2 O11\"\n_cell_length_a 5.8210\n_cell_length_b 5.4468\n_cell_length_c 9.5216\n_cell_angle_alpha 55.1586\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.4333 0.2298 0.7493 1.0000\n Nd Nd2 1.0000 0.5667 0.7702 0.2507 1.0000\n Nd Nd3 1.0000 0.9333 0.7702 0.7507 1.0000\n Nd Nd4 1.0000 0.0667 0.2298 0.2493 1.0000\n Co Co1 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ru Ru2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1959 0.7478 0.9508 1.0000\n O O2 1.0000 0.8041 0.2522 0.0492 1.0000\n O O3 1.0000 0.6959 0.2522 0.5492 1.0000\n O O4 1.0000 0.3041 0.7478 0.4508 1.0000\n O O5 1.0000 0.2946 0.1346 0.0553 1.0000\n O O6 1.0000 0.2054 0.1346 0.5553 1.0000\n O O7 1.0000 0.7946 0.8654 0.4447 1.0000\n O O8 1.0000 0.0327 0.3478 0.7533 1.0000\n O O9 1.0000 0.9673 0.6522 0.2467 1.0000\n O O10 1.0000 0.5327 0.6522 0.7467 1.0000\n O O11 1.0000 0.4673 0.3478 0.2533 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaSc(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1529\n_cell_length_b 5.8770\n_cell_length_c 10.1935\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.4424\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSc(WO4)2\n_chemical_formula_sum 'Na2 Sc2 W4 O16'\n_cell_volume 308.5997\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.6705 0.5000 1\n Na Na1 1 0.2500 0.3295 0.5000 1\n Sc Sc2 1 0.7500 0.6719 0.0000 1\n Sc Sc3 1 0.2500 0.3281 0.0000 1\n W W4 1 0.2475 0.8289 0.7612 1\n W W5 1 0.7525 0.1711 0.2388 1\n W W6 1 0.2525 0.8289 0.2388 1\n W W7 1 0.7475 0.1711 0.7612 1\n O O8 1 0.6203 0.3686 0.6452 1\n O O9 1 0.3797 0.6314 0.3548 1\n O O10 1 0.8797 0.3686 0.3548 1\n O O11 1 0.1203 0.6314 0.6452 1\n O O12 1 0.5604 0.9025 0.6711 1\n O O13 1 0.4396 0.0975 0.3289 1\n O O14 1 0.9396 0.9025 0.3289 1\n O O15 1 0.0604 0.0975 0.6711 1\n O O16 1 0.9383 0.8830 0.8714 1\n O O17 1 0.0617 0.1170 0.1286 1\n O O18 1 0.5617 0.8830 0.1286 1\n O O19 1 0.4383 0.1170 0.8714 1\n O O20 1 0.9001 0.3715 0.8893 1\n O O21 1 0.0999 0.6285 0.1107 1\n O O22 1 0.5999 0.3715 0.1107 1\n O O23 1 0.4001 0.6285 0.8893 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Sc2W4O15\n_chemical_formula_sum \"Na2 Sc2 W4 O15\"\n_cell_length_a 5.1529\n_cell_length_b 5.8770\n_cell_length_c 10.1935\n_cell_angle_alpha 90.0000\n_cell_angle_beta 91.4424\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7500 0.6705 0.5000 1.0000\n Na Na2 1.0000 0.2500 0.3295 0.5000 1.0000\n Sc Sc1 1.0000 0.7500 0.6719 0.0000 1.0000\n Sc Sc2 1.0000 0.2500 0.3281 0.0000 1.0000\n W W1 1.0000 0.2475 0.8289 0.7612 1.0000\n W W2 1.0000 0.7525 0.1711 0.2388 1.0000\n W W3 1.0000 0.2525 0.8289 0.2388 1.0000\n W W4 1.0000 0.7475 0.1711 0.7612 1.0000\n O O1 1.0000 0.6203 0.3686 0.6452 1.0000\n O O2 1.0000 0.3797 0.6314 0.3548 1.0000\n O O3 1.0000 0.8797 0.3686 0.3548 1.0000\n O O4 1.0000 0.1203 0.6314 0.6452 1.0000\n O O5 1.0000 0.5604 0.9025 0.6711 1.0000\n O O6 1.0000 0.4396 0.0975 0.3289 1.0000\n O O7 1.0000 0.9396 0.9025 0.3289 1.0000\n O O8 1.0000 0.9383 0.8830 0.8714 1.0000\n O O9 1.0000 0.0617 0.1170 0.1286 1.0000\n O O10 1.0000 0.5617 0.8830 0.1286 1.0000\n O O11 1.0000 0.4383 0.1170 0.8714 1.0000\n O O12 1.0000 0.9001 0.3715 0.8893 1.0000\n O O13 1.0000 0.0999 0.6285 0.1107 1.0000\n O O14 1.0000 0.5999 0.3715 0.1107 1.0000\n O O15 1.0000 0.4001 0.6285 0.8893 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaEuCu2F8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4747\n_cell_length_b 6.4747\n_cell_length_c 6.4747\n_cell_angle_alpha 129.4413\n_cell_angle_beta 129.4413\n_cell_angle_gamma 74.3016\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaEuCu2F8\n_chemical_formula_sum 'Na1 Eu1 Cu2 F8'\n_cell_volume 157.8071\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.5000 0.0000 1\n Eu Eu1 1 0.0000 0.0000 0.0000 1\n Cu Cu2 1 0.7500 0.2500 0.5000 1\n Cu Cu3 1 0.2500 0.7500 0.5000 1\n F F4 1 0.4451 0.2957 0.4920 1\n F F5 1 0.8037 0.9531 0.5080 1\n F F6 1 0.2957 0.8037 0.8506 1\n F F7 1 0.1963 0.7043 0.1494 1\n F F8 1 0.9531 0.4451 0.1494 1\n F F9 1 0.5549 0.0469 0.8506 1\n F F10 1 0.0469 0.1963 0.4920 1\n F F11 1 0.7043 0.5549 0.5080 1\n", + "output": "data_image0\n_chemical_formula_structural NaEuCu2F7\n_chemical_formula_sum \"Na1 Eu1 Cu2 F7\"\n_cell_length_a 6.4747\n_cell_length_b 6.4747\n_cell_length_c 6.4747\n_cell_angle_alpha 129.4413\n_cell_angle_beta 129.4413\n_cell_angle_gamma 74.3016\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu1 1.0000 0.7500 0.2500 0.5000 1.0000\n Cu Cu2 1.0000 0.2500 0.7500 0.5000 1.0000\n F F1 1.0000 0.4451 0.2957 0.4920 1.0000\n F F2 1.0000 0.8037 0.9531 0.5080 1.0000\n F F3 1.0000 0.1963 0.7043 0.1494 1.0000\n F F4 1.0000 0.9531 0.4451 0.1494 1.0000\n F F5 1.0000 0.5549 0.0469 0.8506 1.0000\n F F6 1.0000 0.0469 0.1963 0.4920 1.0000\n F F7 1.0000 0.7043 0.5549 0.5080 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaHN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8978\n_cell_length_b 7.8978\n_cell_length_c 8.4864\n_cell_angle_alpha 118.0484\n_cell_angle_beta 118.0484\n_cell_angle_gamma 89.3973\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHN\n_chemical_formula_sum 'Na8 H8 N8'\n_cell_volume 396.9504\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5760 0.7536 0.5189 1\n Na Na1 1 0.9429 0.7653 0.5189 1\n Na Na2 1 0.2464 0.4240 0.4811 1\n Na Na3 1 0.6740 0.9964 0.9811 1\n Na Na4 1 0.2347 0.0571 0.4811 1\n Na Na5 1 0.3071 0.9847 0.9811 1\n Na Na6 1 0.0036 0.3260 0.0189 1\n Na Na7 1 0.0153 0.6929 0.0189 1\n H H8 1 0.4595 0.6272 0.9021 1\n H H9 1 0.4425 0.2748 0.9021 1\n H H10 1 0.3728 0.5405 0.0979 1\n H H11 1 0.7905 0.1228 0.5979 1\n H H12 1 0.7252 0.5575 0.0979 1\n H H13 1 0.8075 0.4752 0.5979 1\n H H14 1 0.8772 0.2095 0.4021 1\n H H15 1 0.5248 0.1925 0.4021 1\n N N16 1 0.4237 0.7052 0.8252 1\n N N17 1 0.4014 0.1199 0.8252 1\n N N18 1 0.2948 0.5763 0.1748 1\n N N19 1 0.8263 0.0448 0.6748 1\n N N20 1 0.8801 0.5986 0.1748 1\n N N21 1 0.8486 0.6301 0.6748 1\n N N22 1 0.9552 0.1737 0.3252 1\n N N23 1 0.3699 0.1514 0.3252 1\n", + "output": "data_image0\n_chemical_formula_structural Na8H8N7\n_chemical_formula_sum \"Na8 H8 N7\"\n_cell_length_a 7.8978\n_cell_length_b 7.8978\n_cell_length_c 8.4864\n_cell_angle_alpha 118.0484\n_cell_angle_beta 118.0484\n_cell_angle_gamma 89.3973\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5760 0.7536 0.5189 1.0000\n Na Na2 1.0000 0.9429 0.7653 0.5189 1.0000\n Na Na3 1.0000 0.2464 0.4240 0.4811 1.0000\n Na Na4 1.0000 0.6740 0.9964 0.9811 1.0000\n Na Na5 1.0000 0.2347 0.0571 0.4811 1.0000\n Na Na6 1.0000 0.3071 0.9847 0.9811 1.0000\n Na Na7 1.0000 0.0036 0.3260 0.0189 1.0000\n Na Na8 1.0000 0.0153 0.6929 0.0189 1.0000\n H H1 1.0000 0.4595 0.6272 0.9021 1.0000\n H H2 1.0000 0.4425 0.2748 0.9021 1.0000\n H H3 1.0000 0.3728 0.5405 0.0979 1.0000\n H H4 1.0000 0.7905 0.1228 0.5979 1.0000\n H H5 1.0000 0.7252 0.5575 0.0979 1.0000\n H H6 1.0000 0.8075 0.4752 0.5979 1.0000\n H H7 1.0000 0.8772 0.2095 0.4021 1.0000\n H H8 1.0000 0.5248 0.1925 0.4021 1.0000\n N N1 1.0000 0.4237 0.7052 0.8252 1.0000\n N N2 1.0000 0.4014 0.1199 0.8252 1.0000\n N N3 1.0000 0.2948 0.5763 0.1748 1.0000\n N N4 1.0000 0.8263 0.0448 0.6748 1.0000\n N N5 1.0000 0.8801 0.5986 0.1748 1.0000\n N N6 1.0000 0.8486 0.6301 0.6748 1.0000\n N N7 1.0000 0.3699 0.1514 0.3252 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2Mn2Cd(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8604\n_cell_length_b 8.8604\n_cell_length_c 6.8044\n_cell_angle_alpha 72.5600\n_cell_angle_beta 72.5600\n_cell_angle_gamma 91.9440\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Mn2Cd(PO4)3\n_chemical_formula_sum 'Na4 Mn4 Cd2 P6 O24'\n_cell_volume 481.6918\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9814 0.0186 0.2500 1\n Na Na1 1 0.0186 0.9814 0.7500 1\n Na Na2 1 0.5000 0.5000 0.0000 1\n Na Na3 1 0.5000 0.5000 0.5000 1\n Mn Mn4 1 0.3836 0.0645 0.3631 1\n Mn Mn5 1 0.6164 0.9355 0.6369 1\n Mn Mn6 1 0.9355 0.6164 0.1369 1\n Mn Mn7 1 0.0645 0.3836 0.8631 1\n Cd Cd8 1 0.2673 0.7327 0.2500 1\n Cd Cd9 1 0.7327 0.2673 0.7500 1\n P P10 1 0.7176 0.2824 0.2500 1\n P P11 1 0.2824 0.7176 0.7500 1\n P P12 1 0.6562 0.8718 0.1256 1\n P P13 1 0.3438 0.1282 0.8744 1\n P P14 1 0.1282 0.3438 0.3744 1\n P P15 1 0.8718 0.6562 0.6256 1\n O O16 1 0.5440 0.2627 0.2460 1\n O O17 1 0.4560 0.7373 0.7540 1\n O O18 1 0.7373 0.4560 0.2540 1\n O O19 1 0.2627 0.5440 0.7460 1\n O O20 1 0.5367 0.7233 0.1776 1\n O O21 1 0.4633 0.2767 0.8224 1\n O O22 1 0.2767 0.4633 0.3224 1\n O O23 1 0.7233 0.5367 0.6776 1\n O O24 1 0.7444 0.1645 0.4555 1\n O O25 1 0.2556 0.8355 0.5445 1\n O O26 1 0.8355 0.2556 0.0445 1\n O O27 1 0.1645 0.7444 0.9555 1\n O O28 1 0.5978 0.9525 0.3067 1\n O O29 1 0.4022 0.0475 0.6933 1\n O O30 1 0.0475 0.4022 0.1933 1\n O O31 1 0.9525 0.5978 0.8067 1\n O O32 1 0.8273 0.8285 0.1159 1\n O O33 1 0.1727 0.1715 0.8841 1\n O O34 1 0.1715 0.1727 0.3841 1\n O O35 1 0.8285 0.8273 0.6159 1\n O O36 1 0.3279 0.0055 0.1009 1\n O O37 1 0.6721 0.9945 0.8991 1\n O O38 1 0.9945 0.6721 0.3991 1\n O O39 1 0.0055 0.3279 0.6009 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Mn4Cd2P6O23\n_chemical_formula_sum \"Na4 Mn4 Cd2 P6 O23\"\n_cell_length_a 8.8604\n_cell_length_b 8.8604\n_cell_length_c 6.8044\n_cell_angle_alpha 72.5600\n_cell_angle_beta 72.5600\n_cell_angle_gamma 91.9440\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9814 0.0186 0.2500 1.0000\n Na Na2 1.0000 0.0186 0.9814 0.7500 1.0000\n Na Na3 1.0000 0.5000 0.5000 0.0000 1.0000\n Na Na4 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.3836 0.0645 0.3631 1.0000\n Mn Mn2 1.0000 0.6164 0.9355 0.6369 1.0000\n Mn Mn3 1.0000 0.9355 0.6164 0.1369 1.0000\n Mn Mn4 1.0000 0.0645 0.3836 0.8631 1.0000\n Cd Cd1 1.0000 0.2673 0.7327 0.2500 1.0000\n Cd Cd2 1.0000 0.7327 0.2673 0.7500 1.0000\n P P1 1.0000 0.7176 0.2824 0.2500 1.0000\n P P2 1.0000 0.2824 0.7176 0.7500 1.0000\n P P3 1.0000 0.6562 0.8718 0.1256 1.0000\n P P4 1.0000 0.3438 0.1282 0.8744 1.0000\n P P5 1.0000 0.1282 0.3438 0.3744 1.0000\n P P6 1.0000 0.8718 0.6562 0.6256 1.0000\n O O1 1.0000 0.5440 0.2627 0.2460 1.0000\n O O2 1.0000 0.4560 0.7373 0.7540 1.0000\n O O3 1.0000 0.7373 0.4560 0.2540 1.0000\n O O4 1.0000 0.2627 0.5440 0.7460 1.0000\n O O5 1.0000 0.5367 0.7233 0.1776 1.0000\n O O6 1.0000 0.4633 0.2767 0.8224 1.0000\n O O7 1.0000 0.2767 0.4633 0.3224 1.0000\n O O8 1.0000 0.7233 0.5367 0.6776 1.0000\n O O9 1.0000 0.7444 0.1645 0.4555 1.0000\n O O10 1.0000 0.2556 0.8355 0.5445 1.0000\n O O11 1.0000 0.8355 0.2556 0.0445 1.0000\n O O12 1.0000 0.1645 0.7444 0.9555 1.0000\n O O13 1.0000 0.5978 0.9525 0.3067 1.0000\n O O14 1.0000 0.4022 0.0475 0.6933 1.0000\n O O15 1.0000 0.0475 0.4022 0.1933 1.0000\n O O16 1.0000 0.8273 0.8285 0.1159 1.0000\n O O17 1.0000 0.1727 0.1715 0.8841 1.0000\n O O18 1.0000 0.1715 0.1727 0.3841 1.0000\n O O19 1.0000 0.8285 0.8273 0.6159 1.0000\n O O20 1.0000 0.3279 0.0055 0.1009 1.0000\n O O21 1.0000 0.6721 0.9945 0.8991 1.0000\n O O22 1.0000 0.9945 0.6721 0.3991 1.0000\n O O23 1.0000 0.0055 0.3279 0.6009 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3Mg2(MoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2031\n_cell_length_b 9.2031\n_cell_length_c 7.1917\n_cell_angle_alpha 74.7905\n_cell_angle_beta 74.7905\n_cell_angle_gamma 95.4173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Mg2(MoO4)3\n_chemical_formula_sum 'Na6 Mg4 Mo6 O24'\n_cell_volume 558.4102\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2357 0.7643 0.2500 1\n Na Na1 1 0.7643 0.2357 0.7500 1\n Na Na2 1 0.0000 0.0000 0.0000 1\n Na Na3 1 0.0000 0.0000 0.5000 1\n Na Na4 1 0.5289 0.4711 0.2500 1\n Na Na5 1 0.4711 0.5289 0.7500 1\n Mg Mg6 1 0.5552 0.8703 0.3741 1\n Mg Mg7 1 0.4448 0.1297 0.6259 1\n Mg Mg8 1 0.1297 0.4448 0.1259 1\n Mg Mg9 1 0.8703 0.5552 0.8741 1\n Mo Mo10 1 0.7816 0.2184 0.2500 1\n Mo Mo11 1 0.2184 0.7816 0.7500 1\n Mo Mo12 1 0.3787 0.1597 0.1261 1\n Mo Mo13 1 0.6213 0.8403 0.8739 1\n Mo Mo14 1 0.8403 0.6213 0.3739 1\n Mo Mo15 1 0.1597 0.3787 0.6261 1\n O O16 1 0.4563 0.0976 0.3377 1\n O O17 1 0.5437 0.9024 0.6623 1\n O O18 1 0.9024 0.5437 0.1623 1\n O O19 1 0.0976 0.4563 0.8377 1\n O O20 1 0.5063 0.8499 0.1124 1\n O O21 1 0.4937 0.1501 0.8876 1\n O O22 1 0.1501 0.4937 0.3876 1\n O O23 1 0.8499 0.5063 0.6124 1\n O O24 1 0.2041 0.0365 0.1897 1\n O O25 1 0.7959 0.9635 0.8103 1\n O O26 1 0.9635 0.7959 0.3103 1\n O O27 1 0.0365 0.2041 0.6897 1\n O O28 1 0.7575 0.0209 0.2266 1\n O O29 1 0.2425 0.9791 0.7734 1\n O O30 1 0.9791 0.2425 0.2734 1\n O O31 1 0.0209 0.7575 0.7266 1\n O O32 1 0.6581 0.2629 0.4748 1\n O O33 1 0.3419 0.7371 0.5252 1\n O O34 1 0.7371 0.3419 0.0252 1\n O O35 1 0.2629 0.6581 0.9748 1\n O O36 1 0.6468 0.6611 0.4049 1\n O O37 1 0.3532 0.3389 0.5951 1\n O O38 1 0.3389 0.3532 0.0951 1\n O O39 1 0.6611 0.6468 0.9049 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Mg4Mo6O23\n_chemical_formula_sum \"Na6 Mg4 Mo6 O23\"\n_cell_length_a 9.2031\n_cell_length_b 9.2031\n_cell_length_c 7.1917\n_cell_angle_alpha 74.7905\n_cell_angle_beta 74.7905\n_cell_angle_gamma 95.4173\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2357 0.7643 0.2500 1.0000\n Na Na2 1.0000 0.7643 0.2357 0.7500 1.0000\n Na Na3 1.0000 0.0000 0.0000 0.0000 1.0000\n Na Na4 1.0000 0.0000 0.0000 0.5000 1.0000\n Na Na5 1.0000 0.5289 0.4711 0.2500 1.0000\n Na Na6 1.0000 0.4711 0.5289 0.7500 1.0000\n Mg Mg1 1.0000 0.5552 0.8703 0.3741 1.0000\n Mg Mg2 1.0000 0.4448 0.1297 0.6259 1.0000\n Mg Mg3 1.0000 0.1297 0.4448 0.1259 1.0000\n Mg Mg4 1.0000 0.8703 0.5552 0.8741 1.0000\n Mo Mo1 1.0000 0.7816 0.2184 0.2500 1.0000\n Mo Mo2 1.0000 0.2184 0.7816 0.7500 1.0000\n Mo Mo3 1.0000 0.3787 0.1597 0.1261 1.0000\n Mo Mo4 1.0000 0.6213 0.8403 0.8739 1.0000\n Mo Mo5 1.0000 0.8403 0.6213 0.3739 1.0000\n Mo Mo6 1.0000 0.1597 0.3787 0.6261 1.0000\n O O1 1.0000 0.4563 0.0976 0.3377 1.0000\n O O2 1.0000 0.5437 0.9024 0.6623 1.0000\n O O3 1.0000 0.9024 0.5437 0.1623 1.0000\n O O4 1.0000 0.0976 0.4563 0.8377 1.0000\n O O5 1.0000 0.5063 0.8499 0.1124 1.0000\n O O6 1.0000 0.1501 0.4937 0.3876 1.0000\n O O7 1.0000 0.8499 0.5063 0.6124 1.0000\n O O8 1.0000 0.2041 0.0365 0.1897 1.0000\n O O9 1.0000 0.7959 0.9635 0.8103 1.0000\n O O10 1.0000 0.9635 0.7959 0.3103 1.0000\n O O11 1.0000 0.0365 0.2041 0.6897 1.0000\n O O12 1.0000 0.7575 0.0209 0.2266 1.0000\n O O13 1.0000 0.2425 0.9791 0.7734 1.0000\n O O14 1.0000 0.9791 0.2425 0.2734 1.0000\n O O15 1.0000 0.0209 0.7575 0.7266 1.0000\n O O16 1.0000 0.6581 0.2629 0.4748 1.0000\n O O17 1.0000 0.3419 0.7371 0.5252 1.0000\n O O18 1.0000 0.7371 0.3419 0.0252 1.0000\n O O19 1.0000 0.2629 0.6581 0.9748 1.0000\n O O20 1.0000 0.6468 0.6611 0.4049 1.0000\n O O21 1.0000 0.3532 0.3389 0.5951 1.0000\n O O22 1.0000 0.3389 0.3532 0.0951 1.0000\n O O23 1.0000 0.6611 0.6468 0.9049 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgPt3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8161\n_cell_length_b 5.8161\n_cell_length_c 5.8161\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPt3O4\n_chemical_formula_sum 'Mg2 Pt6 O8'\n_cell_volume 196.7462\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.5000 0.5000 1\n Pt Pt2 1 0.2500 0.0000 0.5000 1\n Pt Pt3 1 0.7500 0.0000 0.5000 1\n Pt Pt4 1 0.5000 0.2500 0.0000 1\n Pt Pt5 1 0.5000 0.7500 0.0000 1\n Pt Pt6 1 0.0000 0.5000 0.2500 1\n Pt Pt7 1 0.0000 0.5000 0.7500 1\n O O8 1 0.2500 0.2500 0.2500 1\n O O9 1 0.7500 0.7500 0.7500 1\n O O10 1 0.7500 0.7500 0.2500 1\n O O11 1 0.7500 0.2500 0.7500 1\n O O12 1 0.2500 0.2500 0.7500 1\n O O13 1 0.2500 0.7500 0.2500 1\n O O14 1 0.2500 0.7500 0.7500 1\n O O15 1 0.7500 0.2500 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Pt6O7\n_chemical_formula_sum \"Mg2 Pt6 O7\"\n_cell_length_a 5.8161\n_cell_length_b 5.8161\n_cell_length_c 5.8161\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg2 1.0000 0.5000 0.5000 0.5000 1.0000\n Pt Pt1 1.0000 0.2500 0.0000 0.5000 1.0000\n Pt Pt2 1.0000 0.7500 0.0000 0.5000 1.0000\n Pt Pt3 1.0000 0.5000 0.2500 0.0000 1.0000\n Pt Pt4 1.0000 0.5000 0.7500 0.0000 1.0000\n Pt Pt5 1.0000 0.0000 0.5000 0.2500 1.0000\n Pt Pt6 1.0000 0.0000 0.5000 0.7500 1.0000\n O O1 1.0000 0.2500 0.2500 0.2500 1.0000\n O O2 1.0000 0.7500 0.7500 0.2500 1.0000\n O O3 1.0000 0.7500 0.2500 0.7500 1.0000\n O O4 1.0000 0.2500 0.2500 0.7500 1.0000\n O O5 1.0000 0.2500 0.7500 0.2500 1.0000\n O O6 1.0000 0.2500 0.7500 0.7500 1.0000\n O O7 1.0000 0.7500 0.2500 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2P2O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0699\n_cell_length_b 7.0699\n_cell_length_c 12.3101\n_cell_angle_alpha 69.5029\n_cell_angle_beta 69.5029\n_cell_angle_gamma 72.3566\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2P2O13\n_chemical_formula_sum 'Na4 P4 O26'\n_cell_volume 528.3139\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3924 0.0992 0.7632 1\n Na Na1 1 0.6076 0.9008 0.2368 1\n Na Na2 1 0.9008 0.6076 0.7368 1\n Na Na3 1 0.0992 0.3924 0.2632 1\n P P4 1 0.2863 0.4779 0.8667 1\n P P5 1 0.7137 0.5221 0.1333 1\n P P6 1 0.5221 0.7137 0.6333 1\n P P7 1 0.4779 0.2863 0.3667 1\n O O8 1 0.6200 0.0903 0.3461 1\n O O9 1 0.3800 0.9097 0.6539 1\n O O10 1 0.9097 0.3800 0.1539 1\n O O11 1 0.0903 0.6200 0.8461 1\n O O12 1 0.4834 0.5166 0.7500 1\n O O13 1 0.5166 0.4834 0.2500 1\n O O14 1 0.4164 0.6600 0.5385 1\n O O15 1 0.5836 0.3401 0.4615 1\n O O16 1 0.3401 0.5836 0.9615 1\n O O17 1 0.6600 0.4164 0.0385 1\n O O18 1 0.3096 0.2504 0.9148 1\n O O19 1 0.6904 0.7496 0.0852 1\n O O20 1 0.7496 0.6904 0.5852 1\n O O21 1 0.2504 0.3096 0.4148 1\n O O22 1 0.8213 0.0782 0.8830 1\n O O23 1 0.1787 0.9218 0.1170 1\n O O24 1 0.9218 0.1787 0.6170 1\n O O25 1 0.0782 0.8213 0.3830 1\n O O26 1 0.9453 0.1913 0.8504 1\n O O27 1 0.0547 0.8087 0.1496 1\n O O28 1 0.8087 0.0547 0.6496 1\n O O29 1 0.1913 0.9453 0.3504 1\n O O30 1 0.3246 0.4982 0.5851 1\n O O31 1 0.6754 0.5018 0.4149 1\n O O32 1 0.5018 0.6754 0.9149 1\n O O33 1 0.4982 0.3246 0.0851 1\n", + "output": "data_image0\n_chemical_formula_structural Na4P4O25\n_chemical_formula_sum \"Na4 P4 O25\"\n_cell_length_a 7.0699\n_cell_length_b 7.0699\n_cell_length_c 12.3101\n_cell_angle_alpha 69.5029\n_cell_angle_beta 69.5029\n_cell_angle_gamma 72.3566\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3924 0.0992 0.7632 1.0000\n Na Na2 1.0000 0.6076 0.9008 0.2368 1.0000\n Na Na3 1.0000 0.9008 0.6076 0.7368 1.0000\n Na Na4 1.0000 0.0992 0.3924 0.2632 1.0000\n P P1 1.0000 0.2863 0.4779 0.8667 1.0000\n P P2 1.0000 0.7137 0.5221 0.1333 1.0000\n P P3 1.0000 0.5221 0.7137 0.6333 1.0000\n P P4 1.0000 0.4779 0.2863 0.3667 1.0000\n O O1 1.0000 0.6200 0.0903 0.3461 1.0000\n O O2 1.0000 0.9097 0.3800 0.1539 1.0000\n O O3 1.0000 0.0903 0.6200 0.8461 1.0000\n O O4 1.0000 0.4834 0.5166 0.7500 1.0000\n O O5 1.0000 0.5166 0.4834 0.2500 1.0000\n O O6 1.0000 0.4164 0.6600 0.5385 1.0000\n O O7 1.0000 0.5836 0.3400 0.4615 1.0000\n O O8 1.0000 0.3400 0.5836 0.9615 1.0000\n O O9 1.0000 0.6599 0.4164 0.0385 1.0000\n O O10 1.0000 0.3096 0.2504 0.9148 1.0000\n O O11 1.0000 0.6904 0.7496 0.0852 1.0000\n O O12 1.0000 0.7496 0.6904 0.5852 1.0000\n O O13 1.0000 0.2504 0.3096 0.4148 1.0000\n O O14 1.0000 0.8213 0.0782 0.8830 1.0000\n O O15 1.0000 0.1787 0.9218 0.1170 1.0000\n O O16 1.0000 0.9218 0.1787 0.6170 1.0000\n O O17 1.0000 0.0782 0.8213 0.3830 1.0000\n O O18 1.0000 0.9453 0.1913 0.8504 1.0000\n O O19 1.0000 0.0547 0.8087 0.1496 1.0000\n O O20 1.0000 0.8087 0.0547 0.6496 1.0000\n O O21 1.0000 0.1913 0.9453 0.3504 1.0000\n O O22 1.0000 0.3246 0.4982 0.5851 1.0000\n O O23 1.0000 0.6754 0.5018 0.4149 1.0000\n O O24 1.0000 0.5018 0.6754 0.9149 1.0000\n O O25 1.0000 0.4982 0.3246 0.0851 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaCaP2NO10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6228\n_cell_length_b 9.6228\n_cell_length_c 5.8694\n_cell_angle_alpha 82.5709\n_cell_angle_beta 82.5709\n_cell_angle_gamma 116.3820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaP2NO10\n_chemical_formula_sum 'Na2 Ca2 P4 N2 O20'\n_cell_volume 472.0146\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6698 0.5461 0.6587 1\n Na Na1 1 0.5461 0.6698 0.1587 1\n Ca Ca2 1 0.8970 0.3439 0.8744 1\n Ca Ca3 1 0.3439 0.8970 0.3744 1\n P P4 1 0.3136 0.5663 0.7514 1\n P P5 1 0.5663 0.3136 0.2514 1\n P P6 1 0.1355 0.7233 0.9473 1\n P P7 1 0.7233 0.1355 0.4473 1\n N N8 1 0.0291 0.1610 0.3750 1\n N N9 1 0.1610 0.0291 0.8750 1\n O O10 1 0.6530 0.3475 0.9963 1\n O O11 1 0.3475 0.6530 0.4963 1\n O O12 1 0.5704 0.9805 0.5364 1\n O O13 1 0.9805 0.5704 0.0364 1\n O O14 1 0.0422 0.0263 0.9203 1\n O O15 1 0.0263 0.0422 0.4203 1\n O O16 1 0.2811 0.6828 0.9181 1\n O O17 1 0.6828 0.2811 0.4181 1\n O O18 1 0.1624 0.4076 0.8091 1\n O O19 1 0.4076 0.1624 0.3091 1\n O O20 1 0.1421 0.8163 0.7037 1\n O O21 1 0.8163 0.1421 0.2037 1\n O O22 1 0.9407 0.5959 0.6461 1\n O O23 1 0.5959 0.9407 0.1461 1\n O O24 1 0.8401 0.1728 0.6146 1\n O O25 1 0.1728 0.8401 0.1146 1\n O O26 1 0.4542 0.5600 0.8321 1\n O O27 1 0.5600 0.4542 0.3321 1\n O O28 1 0.8134 0.8027 0.8534 1\n O O29 1 0.8027 0.8134 0.3534 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Ca2P3N2O20\n_chemical_formula_sum \"Na2 Ca2 P3 N2 O20\"\n_cell_length_a 9.6228\n_cell_length_b 9.6228\n_cell_length_c 5.8694\n_cell_angle_alpha 82.5709\n_cell_angle_beta 82.5709\n_cell_angle_gamma 116.3820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6698 0.5461 0.6587 1.0000\n Na Na2 1.0000 0.5461 0.6698 0.1587 1.0000\n Ca Ca1 1.0000 0.8970 0.3439 0.8744 1.0000\n Ca Ca2 1.0000 0.3439 0.8970 0.3744 1.0000\n P P1 1.0000 0.3136 0.5663 0.7514 1.0000\n P P2 1.0000 0.5663 0.3136 0.2514 1.0000\n P P3 1.0000 0.7233 0.1355 0.4473 1.0000\n N N1 1.0000 0.0291 0.1610 0.3750 1.0000\n N N2 1.0000 0.1610 0.0291 0.8750 1.0000\n O O1 1.0000 0.6530 0.3475 0.9963 1.0000\n O O2 1.0000 0.3475 0.6530 0.4963 1.0000\n O O3 1.0000 0.5704 0.9805 0.5364 1.0000\n O O4 1.0000 0.9805 0.5704 0.0364 1.0000\n O O5 1.0000 0.0422 0.0263 0.9203 1.0000\n O O6 1.0000 0.0263 0.0422 0.4203 1.0000\n O O7 1.0000 0.2811 0.6828 0.9181 1.0000\n O O8 1.0000 0.6828 0.2811 0.4181 1.0000\n O O9 1.0000 0.1624 0.4076 0.8091 1.0000\n O O10 1.0000 0.4076 0.1624 0.3091 1.0000\n O O11 1.0000 0.1421 0.8163 0.7037 1.0000\n O O12 1.0000 0.8163 0.1421 0.2037 1.0000\n O O13 1.0000 0.9407 0.5959 0.6461 1.0000\n O O14 1.0000 0.5959 0.9407 0.1461 1.0000\n O O15 1.0000 0.8401 0.1728 0.6146 1.0000\n O O16 1.0000 0.1728 0.8401 0.1146 1.0000\n O O17 1.0000 0.4542 0.5600 0.8321 1.0000\n O O18 1.0000 0.5600 0.4542 0.3321 1.0000\n O O19 1.0000 0.8134 0.8027 0.8534 1.0000\n O O20 1.0000 0.8027 0.8134 0.3534 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2766\n_cell_length_b 5.2766\n_cell_length_c 6.2549\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.8184\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SiO4\n_chemical_formula_sum 'Li6 Si2 O8'\n_cell_volume 174.1472\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8223 0.1777 0.7500 1\n Li Li1 1 0.1777 0.8223 0.2500 1\n Li Li2 1 0.1779 0.8221 0.7500 1\n Li Li3 1 0.8221 0.1779 0.2500 1\n Li Li4 1 0.6947 0.6947 0.0000 1\n Li Li5 1 0.3053 0.3053 0.5000 1\n Si Si6 1 0.3191 0.3191 0.0000 1\n Si Si7 1 0.6809 0.6809 0.5000 1\n O O8 1 0.8036 0.8031 0.7167 1\n O O9 1 0.1964 0.1969 0.2167 1\n O O10 1 0.1969 0.1964 0.7833 1\n O O11 1 0.8031 0.8036 0.2833 1\n O O12 1 0.6311 0.2882 0.0002 1\n O O13 1 0.3689 0.7118 0.5002 1\n O O14 1 0.7118 0.3689 0.4998 1\n O O15 1 0.2882 0.6311 0.9998 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Si2O7\n_chemical_formula_sum \"Li6 Si2 O7\"\n_cell_length_a 5.2766\n_cell_length_b 5.2766\n_cell_length_c 6.2549\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.8184\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8223 0.1777 0.7500 1.0000\n Li Li2 1.0000 0.1777 0.8223 0.2500 1.0000\n Li Li3 1.0000 0.1779 0.8221 0.7500 1.0000\n Li Li4 1.0000 0.8221 0.1779 0.2500 1.0000\n Li Li5 1.0000 0.6947 0.6947 0.0000 1.0000\n Li Li6 1.0000 0.3053 0.3053 0.5000 1.0000\n Si Si1 1.0000 0.3191 0.3191 0.0000 1.0000\n Si Si2 1.0000 0.6809 0.6809 0.5000 1.0000\n O O1 1.0000 0.8036 0.8031 0.7167 1.0000\n O O2 1.0000 0.1964 0.1969 0.2167 1.0000\n O O3 1.0000 0.1969 0.1964 0.7833 1.0000\n O O4 1.0000 0.6311 0.2882 0.0002 1.0000\n O O5 1.0000 0.3689 0.7118 0.5002 1.0000\n O O6 1.0000 0.7118 0.3689 0.4998 1.0000\n O O7 1.0000 0.2882 0.6311 0.9998 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KHg5Br11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1506\n_cell_length_b 10.1506\n_cell_length_c 6.9907\n_cell_angle_alpha 72.2232\n_cell_angle_beta 72.2232\n_cell_angle_gamma 101.1256\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHg5Br11\n_chemical_formula_sum 'K1 Hg5 Br11'\n_cell_volume 619.7545\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.0000 1\n Hg Hg1 1 0.3466 0.0155 0.3162 1\n Hg Hg2 1 0.6534 0.9845 0.6838 1\n Hg Hg3 1 0.9845 0.6534 0.6838 1\n Hg Hg4 1 0.0155 0.3466 0.3162 1\n Hg Hg5 1 0.5000 0.5000 0.0000 1\n Br Br6 1 0.6478 0.6478 0.6098 1\n Br Br7 1 0.3522 0.3522 0.3902 1\n Br Br8 1 0.7039 0.1398 0.3014 1\n Br Br9 1 0.2961 0.8602 0.6986 1\n Br Br10 1 0.8602 0.2961 0.6986 1\n Br Br11 1 0.1398 0.7039 0.3014 1\n Br Br12 1 0.0000 0.0000 0.5000 1\n Br Br13 1 0.5817 0.8309 0.0730 1\n Br Br14 1 0.4183 0.1691 0.9270 1\n Br Br15 1 0.1691 0.4183 0.9270 1\n Br Br16 1 0.8309 0.5817 0.0730 1\n", + "output": "data_image0\n_chemical_formula_structural KHg5Br10\n_chemical_formula_sum \"K1 Hg5 Br10\"\n_cell_length_a 10.1506\n_cell_length_b 10.1506\n_cell_length_c 6.9907\n_cell_angle_alpha 72.2232\n_cell_angle_beta 72.2232\n_cell_angle_gamma 101.1256\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.0000 1.0000\n Hg Hg1 1.0000 0.3466 0.0155 0.3162 1.0000\n Hg Hg2 1.0000 0.6534 0.9845 0.6838 1.0000\n Hg Hg3 1.0000 0.9845 0.6534 0.6838 1.0000\n Hg Hg4 1.0000 0.0155 0.3466 0.3162 1.0000\n Hg Hg5 1.0000 0.5000 0.5000 0.0000 1.0000\n Br Br1 1.0000 0.6478 0.6478 0.6098 1.0000\n Br Br2 1.0000 0.3522 0.3522 0.3902 1.0000\n Br Br3 1.0000 0.7039 0.1398 0.3014 1.0000\n Br Br4 1.0000 0.8602 0.2961 0.6986 1.0000\n Br Br5 1.0000 0.1398 0.7039 0.3014 1.0000\n Br Br6 1.0000 0.0000 0.0000 0.5000 1.0000\n Br Br7 1.0000 0.5817 0.8309 0.0730 1.0000\n Br Br8 1.0000 0.4183 0.1691 0.9270 1.0000\n Br Br9 1.0000 0.1691 0.4183 0.9270 1.0000\n Br Br10 1.0000 0.8309 0.5817 0.0730 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La3SiI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0205\n_cell_length_b 11.0185\n_cell_length_c 11.0195\n_cell_angle_alpha 109.4658\n_cell_angle_beta 109.4735\n_cell_angle_gamma 109.4686\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3SiI3\n_chemical_formula_sum 'La12 Si4 I12'\n_cell_volume 1030.1454\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.4687 0.4844 0.2344 1\n La La1 1 0.7500 0.2344 0.2657 1\n La La2 1 0.7500 0.0157 0.4844 1\n La La3 1 0.2343 0.4687 0.4844 1\n La La4 1 0.2656 0.7500 0.2344 1\n La La5 1 0.0311 0.2656 0.0156 1\n La La6 1 0.0156 0.0313 0.2656 1\n La La7 1 0.4844 0.7500 0.0156 1\n La La8 1 0.4845 0.2345 0.4689 1\n La La9 1 0.0157 0.4844 0.7500 1\n La La10 1 0.2656 0.0156 0.0313 1\n La La11 1 0.2344 0.2656 0.7500 1\n Si Si12 1 0.2500 0.2500 0.2500 1\n Si Si13 1 0.5000 0.0000 0.2500 1\n Si Si14 1 0.0000 0.2500 0.5000 1\n Si Si15 1 0.2500 0.5000 0.0000 1\n I I16 1 0.2500 0.7586 0.7415 1\n I I17 1 0.5171 0.5087 0.7585 1\n I I18 1 0.9828 0.7415 0.9914 1\n I I19 1 0.7415 0.2500 0.7585 1\n I I20 1 0.9913 0.9828 0.7413 1\n I I21 1 0.2500 0.9915 0.5086 1\n I I22 1 0.7586 0.5172 0.5087 1\n I I23 1 0.5086 0.2500 0.9915 1\n I I24 1 0.7585 0.7414 0.2499 1\n I I25 1 0.7415 0.9913 0.9829 1\n I I26 1 0.9913 0.5085 0.2498 1\n I I27 1 0.5086 0.7585 0.5171 1\n", + "output": "data_image0\n_chemical_formula_structural La12Si4I11\n_chemical_formula_sum \"La12 Si4 I11\"\n_cell_length_a 11.0205\n_cell_length_b 11.0185\n_cell_length_c 11.0195\n_cell_angle_alpha 109.4658\n_cell_angle_beta 109.4735\n_cell_angle_gamma 109.4686\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.4687 0.4844 0.2344 1.0000\n La La2 1.0000 0.7500 0.2344 0.2657 1.0000\n La La3 1.0000 0.7500 0.0157 0.4844 1.0000\n La La4 1.0000 0.2343 0.4687 0.4844 1.0000\n La La5 1.0000 0.2656 0.7500 0.2344 1.0000\n La La6 1.0000 0.0311 0.2656 0.0156 1.0000\n La La7 1.0000 0.0156 0.0313 0.2656 1.0000\n La La8 1.0000 0.4844 0.7500 0.0156 1.0000\n La La9 1.0000 0.4845 0.2345 0.4689 1.0000\n La La10 1.0000 0.0157 0.4844 0.7500 1.0000\n La La11 1.0000 0.2656 0.0156 0.0313 1.0000\n La La12 1.0000 0.2344 0.2656 0.7500 1.0000\n Si Si1 1.0000 0.2500 0.2500 0.2500 1.0000\n Si Si2 1.0000 0.5000 0.0000 0.2500 1.0000\n Si Si3 1.0000 0.0000 0.2500 0.5000 1.0000\n Si Si4 1.0000 0.2500 0.5000 0.0000 1.0000\n I I1 1.0000 0.2500 0.7586 0.7415 1.0000\n I I2 1.0000 0.5171 0.5087 0.7585 1.0000\n I I3 1.0000 0.9828 0.7415 0.9914 1.0000\n I I4 1.0000 0.7415 0.2500 0.7585 1.0000\n I I5 1.0000 0.9913 0.9828 0.7413 1.0000\n I I6 1.0000 0.2500 0.9915 0.5086 1.0000\n I I7 1.0000 0.7586 0.5172 0.5087 1.0000\n I I8 1.0000 0.5086 0.2500 0.9915 1.0000\n I I9 1.0000 0.7585 0.7414 0.2499 1.0000\n I I10 1.0000 0.7415 0.9913 0.9829 1.0000\n I I11 1.0000 0.9913 0.5085 0.2498 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KLi3TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9922\n_cell_length_b 7.6496\n_cell_length_c 10.1488\n_cell_angle_alpha 83.4681\n_cell_angle_beta 76.4119\n_cell_angle_gamma 79.6535\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLi3TiO4\n_chemical_formula_sum 'K4 Li12 Ti4 O16'\n_cell_volume 443.5765\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0027 0.3815 0.8855 1\n K K1 1 0.9973 0.6185 0.1145 1\n K K2 1 0.0466 0.1412 0.6275 1\n K K3 1 0.9534 0.8588 0.3725 1\n Li Li4 1 0.8089 0.0588 0.1023 1\n Li Li5 1 0.1911 0.9412 0.8977 1\n Li Li6 1 0.4794 0.3218 0.6118 1\n Li Li7 1 0.5206 0.6782 0.3882 1\n Li Li8 1 0.1926 0.1752 0.1466 1\n Li Li9 1 0.8074 0.8248 0.8534 1\n Li Li10 1 0.5332 0.4265 0.1282 1\n Li Li11 1 0.4668 0.5735 0.8718 1\n Li Li12 1 0.4347 0.0467 0.3776 1\n Li Li13 1 0.5653 0.9533 0.6224 1\n Li Li14 1 0.1856 0.4466 0.3977 1\n Li Li15 1 0.8144 0.5534 0.6023 1\n Ti Ti16 1 0.8330 0.2954 0.3511 1\n Ti Ti17 1 0.1670 0.7046 0.6489 1\n Ti Ti18 1 0.4436 0.7907 0.1341 1\n Ti Ti19 1 0.5564 0.2093 0.8659 1\n O O20 1 0.6387 0.1585 0.4690 1\n O O21 1 0.3613 0.8415 0.5310 1\n O O22 1 0.1836 0.9366 0.0949 1\n O O23 1 0.8164 0.0634 0.9051 1\n O O24 1 0.3477 0.6083 0.2579 1\n O O25 1 0.6523 0.3917 0.7421 1\n O O26 1 0.1392 0.2041 0.3485 1\n O O27 1 0.8608 0.7959 0.6515 1\n O O28 1 0.1929 0.4818 0.5890 1\n O O29 1 0.8071 0.5182 0.4110 1\n O O30 1 0.3763 0.3291 0.0110 1\n O O31 1 0.6237 0.6708 0.9890 1\n O O32 1 0.8201 0.2916 0.1722 1\n O O33 1 0.1799 0.7084 0.8278 1\n O O34 1 0.3904 0.1030 0.7765 1\n O O35 1 0.6096 0.8970 0.2235 1\n", + "output": "data_image0\n_chemical_formula_structural K4Li12Ti3O16\n_chemical_formula_sum \"K4 Li12 Ti3 O16\"\n_cell_length_a 5.9922\n_cell_length_b 7.6496\n_cell_length_c 10.1488\n_cell_angle_alpha 83.4681\n_cell_angle_beta 76.4119\n_cell_angle_gamma 79.6535\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0027 0.3815 0.8855 1.0000\n K K2 1.0000 0.9973 0.6185 0.1145 1.0000\n K K3 1.0000 0.0466 0.1412 0.6275 1.0000\n K K4 1.0000 0.9534 0.8588 0.3725 1.0000\n Li Li1 1.0000 0.8089 0.0588 0.1023 1.0000\n Li Li2 1.0000 0.1911 0.9412 0.8977 1.0000\n Li Li3 1.0000 0.4794 0.3218 0.6118 1.0000\n Li Li4 1.0000 0.5206 0.6782 0.3882 1.0000\n Li Li5 1.0000 0.1926 0.1752 0.1466 1.0000\n Li Li6 1.0000 0.8074 0.8248 0.8534 1.0000\n Li Li7 1.0000 0.5332 0.4265 0.1282 1.0000\n Li Li8 1.0000 0.4668 0.5735 0.8718 1.0000\n Li Li9 1.0000 0.4347 0.0467 0.3776 1.0000\n Li Li10 1.0000 0.5653 0.9533 0.6224 1.0000\n Li Li11 1.0000 0.1856 0.4466 0.3977 1.0000\n Li Li12 1.0000 0.8144 0.5534 0.6023 1.0000\n Ti Ti1 1.0000 0.8330 0.2954 0.3511 1.0000\n Ti Ti2 1.0000 0.4436 0.7907 0.1341 1.0000\n Ti Ti3 1.0000 0.5564 0.2093 0.8659 1.0000\n O O1 1.0000 0.6387 0.1585 0.4690 1.0000\n O O2 1.0000 0.3613 0.8415 0.5310 1.0000\n O O3 1.0000 0.1836 0.9366 0.0949 1.0000\n O O4 1.0000 0.8164 0.0634 0.9051 1.0000\n O O5 1.0000 0.3477 0.6083 0.2579 1.0000\n O O6 1.0000 0.6523 0.3917 0.7421 1.0000\n O O7 1.0000 0.1392 0.2041 0.3485 1.0000\n O O8 1.0000 0.8608 0.7959 0.6515 1.0000\n O O9 1.0000 0.1929 0.4818 0.5890 1.0000\n O O10 1.0000 0.8071 0.5182 0.4110 1.0000\n O O11 1.0000 0.3763 0.3291 0.0110 1.0000\n O O12 1.0000 0.6237 0.6708 0.9890 1.0000\n O O13 1.0000 0.8201 0.2916 0.1722 1.0000\n O O14 1.0000 0.1799 0.7084 0.8278 1.0000\n O O15 1.0000 0.3904 0.1030 0.7765 1.0000\n O O16 1.0000 0.6096 0.8970 0.2235 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KDy(MoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1456\n_cell_length_b 8.1345\n_cell_length_c 18.4476\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KDy(MoO4)2\n_chemical_formula_sum 'K4 Dy4 Mo8 O32'\n_cell_volume 772.1575\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.7500 0.7699 1\n K K1 1 0.0000 0.2500 0.2301 1\n K K2 1 0.5000 0.2500 0.7301 1\n K K3 1 0.5000 0.7500 0.2699 1\n Dy Dy4 1 0.0000 0.7500 0.0060 1\n Dy Dy5 1 0.0000 0.2500 0.9940 1\n Dy Dy6 1 0.5000 0.2500 0.4940 1\n Dy Dy7 1 0.5000 0.7500 0.5060 1\n Mo Mo8 1 0.0231 0.5163 0.3992 1\n Mo Mo9 1 0.9769 0.4837 0.6008 1\n Mo Mo10 1 0.4769 0.0163 0.1008 1\n Mo Mo11 1 0.9769 0.9837 0.3992 1\n Mo Mo12 1 0.5231 0.9837 0.8992 1\n Mo Mo13 1 0.0231 0.0163 0.6008 1\n Mo Mo14 1 0.5231 0.4837 0.1008 1\n Mo Mo15 1 0.4769 0.5163 0.8992 1\n O O16 1 0.1023 0.9745 0.3107 1\n O O17 1 0.8977 0.0255 0.6893 1\n O O18 1 0.3977 0.4745 0.1893 1\n O O19 1 0.8977 0.5255 0.3107 1\n O O20 1 0.6023 0.5255 0.8107 1\n O O21 1 0.1023 0.4745 0.6893 1\n O O22 1 0.6023 0.0255 0.1893 1\n O O23 1 0.3977 0.9745 0.8107 1\n O O24 1 0.2693 0.8385 0.0988 1\n O O25 1 0.7307 0.1615 0.9012 1\n O O26 1 0.2307 0.3384 0.4012 1\n O O27 1 0.7307 0.6615 0.0988 1\n O O28 1 0.7693 0.6615 0.5988 1\n O O29 1 0.2693 0.3384 0.9012 1\n O O30 1 0.7693 0.1615 0.4012 1\n O O31 1 0.2307 0.8385 0.5988 1\n O O32 1 0.2488 0.5043 0.0349 1\n O O33 1 0.7512 0.4957 0.9651 1\n O O34 1 0.2512 0.0043 0.4651 1\n O O35 1 0.7512 0.9957 0.0349 1\n O O36 1 0.7488 0.9957 0.5349 1\n O O37 1 0.2488 0.0043 0.9651 1\n O O38 1 0.7488 0.4957 0.4651 1\n O O39 1 0.2512 0.5043 0.5349 1\n O O40 1 0.2460 0.6893 0.4076 1\n O O41 1 0.7540 0.3107 0.5924 1\n O O42 1 0.2540 0.1893 0.0924 1\n O O43 1 0.7540 0.8107 0.4076 1\n O O44 1 0.7460 0.8107 0.9076 1\n O O45 1 0.2460 0.1893 0.5924 1\n O O46 1 0.7460 0.3107 0.0924 1\n O O47 1 0.2540 0.6893 0.9076 1\n", + "output": "data_image0\n_chemical_formula_structural K3Dy4Mo8O32\n_chemical_formula_sum \"K3 Dy4 Mo8 O32\"\n_cell_length_a 5.1456\n_cell_length_b 8.1345\n_cell_length_c 18.4476\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.2500 0.2301 1.0000\n K K2 1.0000 0.5000 0.2500 0.7301 1.0000\n K K3 1.0000 0.5000 0.7500 0.2699 1.0000\n Dy Dy1 1.0000 0.0000 0.7500 0.0060 1.0000\n Dy Dy2 1.0000 0.0000 0.2500 0.9940 1.0000\n Dy Dy3 1.0000 0.5000 0.2500 0.4940 1.0000\n Dy Dy4 1.0000 0.5000 0.7500 0.5060 1.0000\n Mo Mo1 1.0000 0.0231 0.5163 0.3992 1.0000\n Mo Mo2 1.0000 0.9769 0.4837 0.6008 1.0000\n Mo Mo3 1.0000 0.4769 0.0163 0.1008 1.0000\n Mo Mo4 1.0000 0.9769 0.9837 0.3992 1.0000\n Mo Mo5 1.0000 0.5231 0.9837 0.8992 1.0000\n Mo Mo6 1.0000 0.0231 0.0163 0.6008 1.0000\n Mo Mo7 1.0000 0.5231 0.4837 0.1008 1.0000\n Mo Mo8 1.0000 0.4769 0.5163 0.8992 1.0000\n O O1 1.0000 0.1023 0.9745 0.3107 1.0000\n O O2 1.0000 0.8977 0.0255 0.6893 1.0000\n O O3 1.0000 0.3977 0.4745 0.1893 1.0000\n O O4 1.0000 0.8977 0.5255 0.3107 1.0000\n O O5 1.0000 0.6023 0.5255 0.8107 1.0000\n O O6 1.0000 0.1023 0.4745 0.6893 1.0000\n O O7 1.0000 0.6023 0.0255 0.1893 1.0000\n O O8 1.0000 0.3977 0.9745 0.8107 1.0000\n O O9 1.0000 0.2693 0.8385 0.0988 1.0000\n O O10 1.0000 0.7307 0.1615 0.9012 1.0000\n O O11 1.0000 0.2307 0.3384 0.4012 1.0000\n O O12 1.0000 0.7307 0.6615 0.0988 1.0000\n O O13 1.0000 0.7693 0.6615 0.5988 1.0000\n O O14 1.0000 0.2693 0.3384 0.9012 1.0000\n O O15 1.0000 0.7693 0.1615 0.4012 1.0000\n O O16 1.0000 0.2307 0.8385 0.5988 1.0000\n O O17 1.0000 0.2488 0.5043 0.0349 1.0000\n O O18 1.0000 0.7512 0.4957 0.9651 1.0000\n O O19 1.0000 0.2512 0.0043 0.4651 1.0000\n O O20 1.0000 0.7512 0.9957 0.0349 1.0000\n O O21 1.0000 0.7488 0.9957 0.5349 1.0000\n O O22 1.0000 0.2488 0.0043 0.9651 1.0000\n O O23 1.0000 0.7488 0.4957 0.4651 1.0000\n O O24 1.0000 0.2512 0.5043 0.5349 1.0000\n O O25 1.0000 0.2460 0.6893 0.4076 1.0000\n O O26 1.0000 0.7540 0.3107 0.5924 1.0000\n O O27 1.0000 0.2540 0.1893 0.0924 1.0000\n O O28 1.0000 0.7540 0.8107 0.4076 1.0000\n O O29 1.0000 0.7460 0.8107 0.9076 1.0000\n O O30 1.0000 0.2460 0.1893 0.5924 1.0000\n O O31 1.0000 0.7460 0.3107 0.0924 1.0000\n O O32 1.0000 0.2540 0.6893 0.9076 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KB(CN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7552\n_cell_length_b 8.7552\n_cell_length_c 9.0160\n_cell_angle_alpha 119.0476\n_cell_angle_beta 119.0476\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KB(CN)2\n_chemical_formula_sum 'K4 B4 C8 N8'\n_cell_volume 502.4311\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6250 0.8750 0.2500 1\n K K1 1 0.6250 0.3750 0.2500 1\n K K2 1 0.6250 0.3750 0.7500 1\n K K3 1 0.1250 0.3750 0.7500 1\n B B4 1 0.1250 0.3750 0.2500 1\n B B5 1 0.1250 0.8750 0.2500 1\n B B6 1 0.1250 0.8750 0.7500 1\n B B7 1 0.6250 0.8750 0.7500 1\n C C8 1 0.2171 0.2621 0.1655 1\n C C9 1 0.9484 0.9034 0.1655 1\n C C10 1 0.1534 0.9671 0.6655 1\n C C11 1 0.0329 0.4879 0.3345 1\n C C12 1 0.5121 0.6984 0.6655 1\n C C13 1 0.3016 0.8466 0.3345 1\n C C14 1 0.0966 0.7829 0.8345 1\n C C15 1 0.7379 0.0516 0.8345 1\n N N16 1 0.3050 0.1786 0.1045 1\n N N17 1 0.7995 0.9259 0.1045 1\n N N18 1 0.1759 0.0550 0.6045 1\n N N19 1 0.9450 0.5714 0.3955 1\n N N20 1 0.4286 0.5495 0.6045 1\n N N21 1 0.4505 0.8241 0.3955 1\n N N22 1 0.0741 0.6950 0.8955 1\n N N23 1 0.8214 0.2005 0.8955 1\n", + "output": "data_image0\n_chemical_formula_structural K4B4C7N8\n_chemical_formula_sum \"K4 B4 C7 N8\"\n_cell_length_a 8.7552\n_cell_length_b 8.7552\n_cell_length_c 9.0160\n_cell_angle_alpha 119.0476\n_cell_angle_beta 119.0476\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6250 0.8750 0.2500 1.0000\n K K2 1.0000 0.6250 0.3750 0.2500 1.0000\n K K3 1.0000 0.6250 0.3750 0.7500 1.0000\n K K4 1.0000 0.1250 0.3750 0.7500 1.0000\n B B1 1.0000 0.1250 0.3750 0.2500 1.0000\n B B2 1.0000 0.1250 0.8750 0.2500 1.0000\n B B3 1.0000 0.1250 0.8750 0.7500 1.0000\n B B4 1.0000 0.6250 0.8750 0.7500 1.0000\n C C1 1.0000 0.2171 0.2621 0.1655 1.0000\n C C2 1.0000 0.9484 0.9034 0.1655 1.0000\n C C3 1.0000 0.1534 0.9671 0.6655 1.0000\n C C4 1.0000 0.0329 0.4879 0.3345 1.0000\n C C5 1.0000 0.5121 0.6984 0.6655 1.0000\n C C6 1.0000 0.3016 0.8466 0.3345 1.0000\n C C7 1.0000 0.0966 0.7829 0.8345 1.0000\n N N1 1.0000 0.3050 0.1786 0.1045 1.0000\n N N2 1.0000 0.7995 0.9259 0.1045 1.0000\n N N3 1.0000 0.1759 0.0550 0.6045 1.0000\n N N4 1.0000 0.9450 0.5714 0.3955 1.0000\n N N5 1.0000 0.4286 0.5495 0.6045 1.0000\n N N6 1.0000 0.4505 0.8241 0.3955 1.0000\n N N7 1.0000 0.0741 0.6950 0.8955 1.0000\n N N8 1.0000 0.8214 0.2005 0.8955 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KTm(SO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1821\n_cell_length_b 10.0447\n_cell_length_c 10.9511\n_cell_angle_alpha 81.2669\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTm(SO5)2\n_chemical_formula_sum 'K4 Tm4 S8 O40'\n_cell_volume 889.6049\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2690 0.9107 0.1340 1\n K K1 1 0.7310 0.0893 0.8660 1\n K K2 1 0.7690 0.5893 0.8660 1\n K K3 1 0.2310 0.4107 0.1340 1\n Tm Tm4 1 0.7643 0.9672 0.3180 1\n Tm Tm5 1 0.2357 0.0328 0.6820 1\n Tm Tm6 1 0.2643 0.5328 0.6820 1\n Tm Tm7 1 0.7357 0.4672 0.3180 1\n S S8 1 0.6484 0.6899 0.5317 1\n S S9 1 0.3516 0.3101 0.4683 1\n S S10 1 0.1484 0.8101 0.4683 1\n S S11 1 0.8516 0.1899 0.5317 1\n S S12 1 0.7727 0.7931 0.1167 1\n S S13 1 0.2273 0.2069 0.8833 1\n S S14 1 0.2727 0.7069 0.8833 1\n S S15 1 0.7273 0.2931 0.1167 1\n O O16 1 0.6214 0.8522 0.1644 1\n O O17 1 0.3786 0.1478 0.8356 1\n O O18 1 0.1214 0.6478 0.8356 1\n O O19 1 0.8786 0.3522 0.1644 1\n O O20 1 0.9113 0.8532 0.1807 1\n O O21 1 0.0887 0.1468 0.8193 1\n O O22 1 0.4113 0.6468 0.8193 1\n O O23 1 0.5887 0.3532 0.1807 1\n O O24 1 0.9817 0.8722 0.4363 1\n O O25 1 0.0183 0.1278 0.5637 1\n O O26 1 0.4817 0.6278 0.5637 1\n O O27 1 0.5183 0.3722 0.4363 1\n O O28 1 0.6168 0.8119 0.4391 1\n O O29 1 0.3832 0.1881 0.5609 1\n O O30 1 0.1168 0.6881 0.5609 1\n O O31 1 0.8832 0.3119 0.4391 1\n O O32 1 0.2856 0.6797 0.0176 1\n O O33 1 0.7144 0.3203 0.9824 1\n O O34 1 0.7856 0.8203 0.9824 1\n O O35 1 0.2144 0.1797 0.0176 1\n O O36 1 0.4735 0.5519 0.2884 1\n O O37 1 0.5265 0.4481 0.7116 1\n O O38 1 0.9735 0.9481 0.7116 1\n O O39 1 0.0265 0.0519 0.2884 1\n O O40 1 0.7299 0.7219 0.6410 1\n O O41 1 0.2701 0.2781 0.3590 1\n O O42 1 0.2299 0.7781 0.3590 1\n O O43 1 0.7701 0.2219 0.6410 1\n O O44 1 0.7450 0.5928 0.4700 1\n O O45 1 0.2550 0.4072 0.5300 1\n O O46 1 0.2450 0.9072 0.5300 1\n O O47 1 0.7550 0.0928 0.4700 1\n O O48 1 0.7746 0.6425 0.1586 1\n O O49 1 0.2254 0.3575 0.8414 1\n O O50 1 0.2746 0.8575 0.8414 1\n O O51 1 0.7254 0.1425 0.1586 1\n O O52 1 0.5107 0.9677 0.7046 1\n O O53 1 0.4893 0.0323 0.2954 1\n O O54 1 0.0107 0.5323 0.2954 1\n O O55 1 0.9893 0.4677 0.7046 1\n", + "output": "data_image0\n_chemical_formula_structural K4Tm4S7O40\n_chemical_formula_sum \"K4 Tm4 S7 O40\"\n_cell_length_a 8.1821\n_cell_length_b 10.0447\n_cell_length_c 10.9511\n_cell_angle_alpha 81.2669\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2690 0.9107 0.1340 1.0000\n K K2 1.0000 0.7310 0.0893 0.8660 1.0000\n K K3 1.0000 0.7690 0.5893 0.8660 1.0000\n K K4 1.0000 0.2310 0.4107 0.1340 1.0000\n Tm Tm1 1.0000 0.7643 0.9672 0.3180 1.0000\n Tm Tm2 1.0000 0.2357 0.0328 0.6820 1.0000\n Tm Tm3 1.0000 0.2643 0.5328 0.6820 1.0000\n Tm Tm4 1.0000 0.7357 0.4672 0.3180 1.0000\n S S1 1.0000 0.6484 0.6899 0.5317 1.0000\n S S2 1.0000 0.3516 0.3101 0.4683 1.0000\n S S3 1.0000 0.8516 0.1899 0.5317 1.0000\n S S4 1.0000 0.7727 0.7931 0.1167 1.0000\n S S5 1.0000 0.2273 0.2069 0.8833 1.0000\n S S6 1.0000 0.2727 0.7069 0.8833 1.0000\n S S7 1.0000 0.7273 0.2931 0.1167 1.0000\n O O1 1.0000 0.6214 0.8522 0.1644 1.0000\n O O2 1.0000 0.3786 0.1478 0.8356 1.0000\n O O3 1.0000 0.1214 0.6478 0.8356 1.0000\n O O4 1.0000 0.8786 0.3522 0.1644 1.0000\n O O5 1.0000 0.9113 0.8532 0.1807 1.0000\n O O6 1.0000 0.0887 0.1468 0.8193 1.0000\n O O7 1.0000 0.4113 0.6468 0.8193 1.0000\n O O8 1.0000 0.5887 0.3532 0.1807 1.0000\n O O9 1.0000 0.9817 0.8722 0.4363 1.0000\n O O10 1.0000 0.0183 0.1278 0.5637 1.0000\n O O11 1.0000 0.4817 0.6278 0.5637 1.0000\n O O12 1.0000 0.5183 0.3722 0.4363 1.0000\n O O13 1.0000 0.6168 0.8119 0.4391 1.0000\n O O14 1.0000 0.3832 0.1881 0.5609 1.0000\n O O15 1.0000 0.1168 0.6881 0.5609 1.0000\n O O16 1.0000 0.8832 0.3119 0.4391 1.0000\n O O17 1.0000 0.2856 0.6797 0.0176 1.0000\n O O18 1.0000 0.7144 0.3203 0.9824 1.0000\n O O19 1.0000 0.7856 0.8203 0.9824 1.0000\n O O20 1.0000 0.2144 0.1797 0.0176 1.0000\n O O21 1.0000 0.4735 0.5519 0.2884 1.0000\n O O22 1.0000 0.5265 0.4481 0.7116 1.0000\n O O23 1.0000 0.9735 0.9481 0.7116 1.0000\n O O24 1.0000 0.0265 0.0519 0.2884 1.0000\n O O25 1.0000 0.7299 0.7219 0.6410 1.0000\n O O26 1.0000 0.2701 0.2781 0.3590 1.0000\n O O27 1.0000 0.2299 0.7781 0.3590 1.0000\n O O28 1.0000 0.7701 0.2219 0.6410 1.0000\n O O29 1.0000 0.7450 0.5928 0.4700 1.0000\n O O30 1.0000 0.2550 0.4072 0.5300 1.0000\n O O31 1.0000 0.2450 0.9072 0.5300 1.0000\n O O32 1.0000 0.7550 0.0928 0.4700 1.0000\n O O33 1.0000 0.7746 0.6425 0.1586 1.0000\n O O34 1.0000 0.2254 0.3575 0.8414 1.0000\n O O35 1.0000 0.2746 0.8575 0.8414 1.0000\n O O36 1.0000 0.7254 0.1425 0.1586 1.0000\n O O37 1.0000 0.5107 0.9677 0.7046 1.0000\n O O38 1.0000 0.4893 0.0323 0.2954 1.0000\n O O39 1.0000 0.0107 0.5323 0.2954 1.0000\n O O40 1.0000 0.9893 0.4677 0.7046 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HoSbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5375\n_cell_length_b 7.1166\n_cell_length_c 7.7719\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSbRh\n_chemical_formula_sum 'Ho4 Sb4 Rh4'\n_cell_volume 250.9679\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.2500 0.5097 0.2025 1\n Ho Ho1 1 0.7500 0.4903 0.7975 1\n Ho Ho2 1 0.7500 0.9903 0.7025 1\n Ho Ho3 1 0.2500 0.0097 0.2975 1\n Sb Sb4 1 0.2500 0.6957 0.5916 1\n Sb Sb5 1 0.7500 0.3043 0.4084 1\n Sb Sb6 1 0.7500 0.8043 0.0916 1\n Sb Sb7 1 0.2500 0.1957 0.9084 1\n Rh Rh8 1 0.2500 0.8049 0.9190 1\n Rh Rh9 1 0.7500 0.1951 0.0810 1\n Rh Rh10 1 0.7500 0.6951 0.4190 1\n Rh Rh11 1 0.2500 0.3049 0.5810 1\n", + "output": "data_image0\n_chemical_formula_structural Ho3Sb4Rh4\n_chemical_formula_sum \"Ho3 Sb4 Rh4\"\n_cell_length_a 4.5375\n_cell_length_b 7.1166\n_cell_length_c 7.7719\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.2500 0.5097 0.2025 1.0000\n Ho Ho2 1.0000 0.7500 0.9903 0.7025 1.0000\n Ho Ho3 1.0000 0.2500 0.0097 0.2975 1.0000\n Sb Sb1 1.0000 0.2500 0.6957 0.5916 1.0000\n Sb Sb2 1.0000 0.7500 0.3043 0.4084 1.0000\n Sb Sb3 1.0000 0.7500 0.8043 0.0916 1.0000\n Sb Sb4 1.0000 0.2500 0.1957 0.9084 1.0000\n Rh Rh1 1.0000 0.2500 0.8049 0.9190 1.0000\n Rh Rh2 1.0000 0.7500 0.1951 0.0810 1.0000\n Rh Rh3 1.0000 0.7500 0.6951 0.4190 1.0000\n Rh Rh4 1.0000 0.2500 0.3049 0.5810 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GdHfF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7257\n_cell_length_b 6.0742\n_cell_length_c 8.2406\n_cell_angle_alpha 102.2587\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdHfF7\n_chemical_formula_sum 'Gd2 Hf2 F14'\n_cell_volume 280.0632\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6994 0.6577 0.6875 1\n Gd Gd1 1 0.1994 0.3423 0.3125 1\n Hf Hf2 1 0.7089 0.8107 0.2248 1\n Hf Hf3 1 0.2089 0.1893 0.7752 1\n F F4 1 0.8867 0.4500 0.4743 1\n F F5 1 0.3867 0.5500 0.5257 1\n F F6 1 0.4285 0.9346 0.7718 1\n F F7 1 0.9285 0.0654 0.2282 1\n F F8 1 0.9528 0.9624 0.7609 1\n F F9 1 0.4528 0.0376 0.2391 1\n F F10 1 0.9960 0.4513 0.7882 1\n F F11 1 0.4960 0.5487 0.2118 1\n F F12 1 0.7003 0.7576 0.9791 1\n F F13 1 0.2003 0.2424 0.0209 1\n F F14 1 0.7094 0.8644 0.4718 1\n F F15 1 0.2094 0.1356 0.5282 1\n F F16 1 0.4944 0.3812 0.7855 1\n F F17 1 0.9944 0.6188 0.2145 1\n", + "output": "data_image0\n_chemical_formula_structural Gd2Hf2F13\n_chemical_formula_sum \"Gd2 Hf2 F13\"\n_cell_length_a 5.7257\n_cell_length_b 6.0742\n_cell_length_c 8.2406\n_cell_angle_alpha 102.2587\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6994 0.6577 0.6875 1.0000\n Gd Gd2 1.0000 0.1994 0.3423 0.3125 1.0000\n Hf Hf1 1.0000 0.7089 0.8107 0.2248 1.0000\n Hf Hf2 1.0000 0.2089 0.1893 0.7752 1.0000\n F F1 1.0000 0.8867 0.4500 0.4743 1.0000\n F F2 1.0000 0.3867 0.5500 0.5257 1.0000\n F F3 1.0000 0.4285 0.9346 0.7718 1.0000\n F F4 1.0000 0.9285 0.0654 0.2282 1.0000\n F F5 1.0000 0.9528 0.9624 0.7609 1.0000\n F F6 1.0000 0.4528 0.0376 0.2391 1.0000\n F F7 1.0000 0.9960 0.4513 0.7882 1.0000\n F F8 1.0000 0.4960 0.5487 0.2118 1.0000\n F F9 1.0000 0.7003 0.7576 0.9791 1.0000\n F F10 1.0000 0.2003 0.2424 0.0209 1.0000\n F F11 1.0000 0.7094 0.8644 0.4718 1.0000\n F F12 1.0000 0.4944 0.3812 0.7855 1.0000\n F F13 1.0000 0.9944 0.6188 0.2145 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 53 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd2P3H5WO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8124\n_cell_length_b 9.8591\n_cell_length_c 13.5471\n_cell_angle_alpha 64.2921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2P3H5WO9\n_chemical_formula_sum 'Nd8 P12 H20 W4 O36'\n_cell_volume 1060.5006\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.9604 0.6880 0.2514 1\n Nd Nd1 1 0.0396 0.3120 0.7486 1\n Nd Nd2 1 0.4604 0.3120 0.2486 1\n Nd Nd3 1 0.5396 0.6880 0.7514 1\n Nd Nd4 1 0.7999 0.9217 0.4586 1\n Nd Nd5 1 0.2001 0.0783 0.5414 1\n Nd Nd6 1 0.2999 0.0783 0.0414 1\n Nd Nd7 1 0.7001 0.9217 0.9586 1\n P P8 1 0.4134 0.9671 0.3328 1\n P P9 1 0.5866 0.0329 0.6672 1\n P P10 1 0.9134 0.0329 0.1672 1\n P P11 1 0.0866 0.9671 0.8328 1\n P P12 1 0.3018 0.7311 0.0790 1\n P P13 1 0.6982 0.2689 0.9210 1\n P P14 1 0.8018 0.2689 0.4210 1\n P P15 1 0.1982 0.7311 0.5790 1\n P P16 1 0.7508 0.5615 0.0610 1\n P P17 1 0.2492 0.4385 0.9390 1\n P P18 1 0.2508 0.4385 0.4390 1\n P P19 1 0.7492 0.5615 0.5610 1\n H H20 1 0.4823 0.7386 0.2825 1\n H H21 1 0.5177 0.2614 0.7175 1\n H H22 1 0.9823 0.2614 0.2175 1\n H H23 1 0.0177 0.7386 0.7825 1\n H H24 1 0.5223 0.4899 0.2864 1\n H H25 1 0.4777 0.5101 0.7136 1\n H H26 1 0.0223 0.5101 0.2136 1\n H H27 1 0.9777 0.4899 0.7864 1\n H H28 1 0.3169 0.8494 0.3427 1\n H H29 1 0.6831 0.1507 0.6573 1\n H H30 1 0.8169 0.1507 0.1573 1\n H H31 1 0.1831 0.8494 0.8427 1\n H H32 1 0.2288 0.7406 0.9840 1\n H H33 1 0.7712 0.2594 0.0160 1\n H H34 1 0.7288 0.2594 0.5160 1\n H H35 1 0.2712 0.7406 0.4840 1\n H H36 1 0.8943 0.4970 0.0574 1\n H H37 1 0.1057 0.5030 0.9426 1\n H H38 1 0.3943 0.5030 0.4426 1\n H H39 1 0.6057 0.4970 0.5574 1\n W W40 1 0.6252 0.5975 0.3392 1\n W W41 1 0.3748 0.4025 0.6608 1\n W W42 1 0.1252 0.4025 0.1608 1\n W W43 1 0.8748 0.5975 0.8392 1\n O O44 1 0.8326 0.4394 0.3583 1\n O O45 1 0.1674 0.5606 0.6417 1\n O O46 1 0.3326 0.5606 0.1417 1\n O O47 1 0.6674 0.4394 0.8583 1\n O O48 1 0.5644 0.9050 0.3907 1\n O O49 1 0.4356 0.0950 0.6093 1\n O O50 1 0.0644 0.0950 0.1093 1\n O O51 1 0.9356 0.9050 0.8907 1\n O O52 1 0.1901 0.7971 0.1361 1\n O O53 1 0.8099 0.2029 0.8639 1\n O O54 1 0.6901 0.2029 0.3639 1\n O O55 1 0.3099 0.7971 0.6361 1\n O O56 1 0.4394 0.8404 0.0405 1\n O O57 1 0.5606 0.1596 0.9595 1\n O O58 1 0.9394 0.1596 0.4595 1\n O O59 1 0.0606 0.8404 0.5405 1\n O O60 1 0.7736 0.6712 0.1141 1\n O O61 1 0.2264 0.3288 0.8859 1\n O O62 1 0.2736 0.3288 0.3859 1\n O O63 1 0.7264 0.6712 0.6141 1\n O O64 1 0.7935 0.6659 0.4385 1\n O O65 1 0.2065 0.3341 0.5615 1\n O O66 1 0.2935 0.3341 0.0615 1\n O O67 1 0.7065 0.6659 0.9385 1\n O O68 1 0.8345 0.9370 0.1155 1\n O O69 1 0.1655 0.0630 0.8845 1\n O O70 1 0.3345 0.0630 0.3845 1\n O O71 1 0.6655 0.9370 0.6155 1\n O O72 1 0.9312 0.9288 0.2915 1\n O O73 1 0.0688 0.0712 0.7085 1\n O O74 1 0.4312 0.0712 0.2085 1\n O O75 1 0.5688 0.9288 0.7915 1\n O O76 1 0.6435 0.4307 0.1179 1\n O O77 1 0.3565 0.5693 0.8821 1\n O O78 1 0.1435 0.5693 0.3821 1\n O O79 1 0.8565 0.4307 0.6179 1\n", + "output": "data_image0\n_chemical_formula_structural Nd8P12H20W4O35\n_chemical_formula_sum \"Nd8 P12 H20 W4 O35\"\n_cell_length_a 8.8124\n_cell_length_b 9.8591\n_cell_length_c 13.5471\n_cell_angle_alpha 64.2921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.9604 0.6880 0.2514 1.0000\n Nd Nd2 1.0000 0.0396 0.3120 0.7486 1.0000\n Nd Nd3 1.0000 0.4604 0.3120 0.2486 1.0000\n Nd Nd4 1.0000 0.5396 0.6880 0.7514 1.0000\n Nd Nd5 1.0000 0.7999 0.9217 0.4586 1.0000\n Nd Nd6 1.0000 0.2001 0.0783 0.5414 1.0000\n Nd Nd7 1.0000 0.2999 0.0783 0.0414 1.0000\n Nd Nd8 1.0000 0.7001 0.9217 0.9586 1.0000\n P P1 1.0000 0.4134 0.9671 0.3328 1.0000\n P P2 1.0000 0.5866 0.0329 0.6672 1.0000\n P P3 1.0000 0.9134 0.0329 0.1672 1.0000\n P P4 1.0000 0.0866 0.9671 0.8328 1.0000\n P P5 1.0000 0.3018 0.7311 0.0790 1.0000\n P P6 1.0000 0.6982 0.2689 0.9210 1.0000\n P P7 1.0000 0.8018 0.2689 0.4210 1.0000\n P P8 1.0000 0.1982 0.7311 0.5790 1.0000\n P P9 1.0000 0.7508 0.5615 0.0610 1.0000\n P P10 1.0000 0.2492 0.4385 0.9390 1.0000\n P P11 1.0000 0.2508 0.4385 0.4390 1.0000\n P P12 1.0000 0.7492 0.5615 0.5610 1.0000\n H H1 1.0000 0.4823 0.7386 0.2825 1.0000\n H H2 1.0000 0.5177 0.2614 0.7175 1.0000\n H H3 1.0000 0.9823 0.2614 0.2175 1.0000\n H H4 1.0000 0.0177 0.7386 0.7825 1.0000\n H H5 1.0000 0.5223 0.4899 0.2864 1.0000\n H H6 1.0000 0.4777 0.5101 0.7136 1.0000\n H H7 1.0000 0.0223 0.5101 0.2136 1.0000\n H H8 1.0000 0.9777 0.4899 0.7864 1.0000\n H H9 1.0000 0.3169 0.8494 0.3427 1.0000\n H H10 1.0000 0.6831 0.1506 0.6573 1.0000\n H H11 1.0000 0.8169 0.1507 0.1573 1.0000\n H H12 1.0000 0.1831 0.8494 0.8427 1.0000\n H H13 1.0000 0.2288 0.7406 0.9840 1.0000\n H H14 1.0000 0.7712 0.2594 0.0160 1.0000\n H H15 1.0000 0.7288 0.2594 0.5160 1.0000\n H H16 1.0000 0.2712 0.7406 0.4840 1.0000\n H H17 1.0000 0.8943 0.4970 0.0574 1.0000\n H H18 1.0000 0.1057 0.5030 0.9426 1.0000\n H H19 1.0000 0.3943 0.5030 0.4426 1.0000\n H H20 1.0000 0.6057 0.4970 0.5574 1.0000\n W W1 1.0000 0.6252 0.5975 0.3392 1.0000\n W W2 1.0000 0.3748 0.4025 0.6608 1.0000\n W W3 1.0000 0.1252 0.4025 0.1608 1.0000\n W W4 1.0000 0.8748 0.5975 0.8392 1.0000\n O O1 1.0000 0.8326 0.4394 0.3583 1.0000\n O O2 1.0000 0.1674 0.5606 0.6417 1.0000\n O O3 1.0000 0.3326 0.5606 0.1417 1.0000\n O O4 1.0000 0.6674 0.4394 0.8583 1.0000\n O O5 1.0000 0.5644 0.9050 0.3907 1.0000\n O O6 1.0000 0.4356 0.0950 0.6093 1.0000\n O O7 1.0000 0.0644 0.0950 0.1093 1.0000\n O O8 1.0000 0.9356 0.9050 0.8907 1.0000\n O O9 1.0000 0.1901 0.7971 0.1361 1.0000\n O O10 1.0000 0.6901 0.2029 0.3639 1.0000\n O O11 1.0000 0.3099 0.7971 0.6361 1.0000\n O O12 1.0000 0.4394 0.8404 0.0405 1.0000\n O O13 1.0000 0.5606 0.1596 0.9595 1.0000\n O O14 1.0000 0.9394 0.1596 0.4595 1.0000\n O O15 1.0000 0.0606 0.8404 0.5405 1.0000\n O O16 1.0000 0.7736 0.6712 0.1141 1.0000\n O O17 1.0000 0.2264 0.3288 0.8859 1.0000\n O O18 1.0000 0.2736 0.3288 0.3859 1.0000\n O O19 1.0000 0.7264 0.6712 0.6141 1.0000\n O O20 1.0000 0.7935 0.6659 0.4385 1.0000\n O O21 1.0000 0.2065 0.3341 0.5615 1.0000\n O O22 1.0000 0.2935 0.3341 0.0615 1.0000\n O O23 1.0000 0.7065 0.6659 0.9385 1.0000\n O O24 1.0000 0.8345 0.9370 0.1155 1.0000\n O O25 1.0000 0.1655 0.0630 0.8845 1.0000\n O O26 1.0000 0.3345 0.0630 0.3845 1.0000\n O O27 1.0000 0.6655 0.9370 0.6155 1.0000\n O O28 1.0000 0.9312 0.9288 0.2915 1.0000\n O O29 1.0000 0.0688 0.0712 0.7085 1.0000\n O O30 1.0000 0.4312 0.0712 0.2085 1.0000\n O O31 1.0000 0.5688 0.9288 0.7915 1.0000\n O O32 1.0000 0.6435 0.4307 0.1179 1.0000\n O O33 1.0000 0.3565 0.5693 0.8821 1.0000\n O O34 1.0000 0.1435 0.5693 0.3821 1.0000\n O O35 1.0000 0.8565 0.4307 0.6179 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HI(ClO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7118\n_cell_length_b 8.6255\n_cell_length_c 10.5328\n_cell_angle_alpha 85.2815\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HI(ClO)4\n_chemical_formula_sum 'H2 I2 Cl8 O8'\n_cell_volume 517.1696\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0000 0.5000 0.5000 1\n H H1 1 0.5000 0.5000 0.0000 1\n I I2 1 0.0000 0.0000 0.0000 1\n I I3 1 0.5000 0.0000 0.5000 1\n Cl Cl4 1 0.9736 0.2718 0.0592 1\n Cl Cl5 1 0.0264 0.7282 0.9408 1\n Cl Cl6 1 0.4736 0.7282 0.4408 1\n Cl Cl7 1 0.5264 0.2718 0.5592 1\n Cl Cl8 1 0.1662 0.0767 0.3565 1\n Cl Cl9 1 0.8338 0.9233 0.6435 1\n Cl Cl10 1 0.6662 0.9233 0.1435 1\n Cl Cl11 1 0.3338 0.0767 0.8565 1\n O O12 1 0.9408 0.4866 0.3890 1\n O O13 1 0.0592 0.5134 0.6110 1\n O O14 1 0.4408 0.5134 0.1110 1\n O O15 1 0.5592 0.4866 0.8890 1\n O O16 1 0.0660 0.5710 0.3108 1\n O O17 1 0.9340 0.4290 0.6892 1\n O O18 1 0.5660 0.4290 0.1892 1\n O O19 1 0.4340 0.5710 0.8108 1\n", + "output": "data_image0\n_chemical_formula_structural H2I2Cl7O8\n_chemical_formula_sum \"H2 I2 Cl7 O8\"\n_cell_length_a 5.7118\n_cell_length_b 8.6255\n_cell_length_c 10.5328\n_cell_angle_alpha 85.2815\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0000 0.5000 0.5000 1.0000\n H H2 1.0000 0.5000 0.5000 0.0000 1.0000\n I I1 1.0000 0.0000 0.0000 0.0000 1.0000\n I I2 1.0000 0.5000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.0264 0.7282 0.9408 1.0000\n Cl Cl2 1.0000 0.4736 0.7282 0.4408 1.0000\n Cl Cl3 1.0000 0.5264 0.2718 0.5592 1.0000\n Cl Cl4 1.0000 0.1662 0.0767 0.3565 1.0000\n Cl Cl5 1.0000 0.8338 0.9233 0.6435 1.0000\n Cl Cl6 1.0000 0.6662 0.9233 0.1435 1.0000\n Cl Cl7 1.0000 0.3338 0.0767 0.8565 1.0000\n O O1 1.0000 0.9408 0.4866 0.3890 1.0000\n O O2 1.0000 0.0592 0.5134 0.6110 1.0000\n O O3 1.0000 0.4408 0.5134 0.1110 1.0000\n O O4 1.0000 0.5592 0.4866 0.8890 1.0000\n O O5 1.0000 0.0660 0.5710 0.3108 1.0000\n O O6 1.0000 0.9340 0.4290 0.6892 1.0000\n O O7 1.0000 0.5660 0.4290 0.1892 1.0000\n O O8 1.0000 0.4340 0.5710 0.8108 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 37 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H2C3NClOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6361\n_cell_length_b 10.1849\n_cell_length_c 12.2570\n_cell_angle_alpha 80.8654\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2C3NClOF4\n_chemical_formula_sum 'H8 C12 N4 Cl4 O4 F16'\n_cell_volume 694.6682\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.9784 0.8694 0.0246 1\n H H1 1 0.0216 0.1306 0.9754 1\n H H2 1 0.4784 0.6306 0.9754 1\n H H3 1 0.5216 0.3694 0.0246 1\n H H4 1 0.7966 0.7475 0.1032 1\n H H5 1 0.2034 0.2525 0.8968 1\n H H6 1 0.2966 0.7525 0.8968 1\n H H7 1 0.7034 0.2475 0.1032 1\n C C8 1 0.7227 0.9454 0.1115 1\n C C9 1 0.2773 0.0546 0.8885 1\n C C10 1 0.2227 0.5546 0.8885 1\n C C11 1 0.7773 0.4454 0.1115 1\n C C12 1 0.5897 0.8936 0.3160 1\n C C13 1 0.4103 0.1064 0.6840 1\n C C14 1 0.0897 0.6064 0.6840 1\n C C15 1 0.9103 0.3936 0.3160 1\n C C16 1 0.5115 0.9062 0.1925 1\n C C17 1 0.4885 0.0938 0.8075 1\n C C18 1 0.0115 0.5938 0.8075 1\n C C19 1 0.9885 0.4062 0.1925 1\n N N20 1 0.8409 0.8458 0.0793 1\n N N21 1 0.1591 0.1542 0.9207 1\n N N22 1 0.3409 0.6542 0.9207 1\n N N23 1 0.6591 0.3458 0.0793 1\n Cl Cl24 1 0.8535 0.6466 0.5914 1\n Cl Cl25 1 0.1465 0.3534 0.4086 1\n Cl Cl26 1 0.3535 0.8534 0.4086 1\n Cl Cl27 1 0.6465 0.1466 0.5914 1\n O O28 1 0.7313 0.5659 0.0836 1\n O O29 1 0.2687 0.4341 0.9164 1\n O O30 1 0.2313 0.9341 0.9164 1\n O O31 1 0.7687 0.0659 0.0836 1\n F F32 1 0.7588 0.7962 0.3337 1\n F F33 1 0.2412 0.2038 0.6663 1\n F F34 1 0.2588 0.7038 0.6663 1\n F F35 1 0.7412 0.2962 0.3337 1\n F F36 1 0.4168 0.7859 0.1774 1\n F F37 1 0.5832 0.2141 0.8226 1\n F F38 1 0.9168 0.7141 0.8226 1\n F F39 1 0.0832 0.2859 0.1774 1\n F F40 1 0.8066 0.5092 0.3336 1\n F F41 1 0.1934 0.4908 0.6664 1\n F F42 1 0.3066 0.9908 0.6664 1\n F F43 1 0.6934 0.0092 0.3336 1\n F F44 1 0.3375 0.0002 0.1722 1\n F F45 1 0.6625 0.9998 0.8278 1\n F F46 1 0.8375 0.4998 0.8278 1\n F F47 1 0.1625 0.5002 0.1722 1\n", + "output": "data_image0\n_chemical_formula_structural H8C12N4Cl4O4F15\n_chemical_formula_sum \"H8 C12 N4 Cl4 O4 F15\"\n_cell_length_a 5.6361\n_cell_length_b 10.1849\n_cell_length_c 12.2570\n_cell_angle_alpha 80.8654\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.9784 0.8694 0.0246 1.0000\n H H2 1.0000 0.0216 0.1306 0.9754 1.0000\n H H3 1.0000 0.4784 0.6306 0.9754 1.0000\n H H4 1.0000 0.5216 0.3694 0.0246 1.0000\n H H5 1.0000 0.7966 0.7475 0.1032 1.0000\n H H6 1.0000 0.2034 0.2525 0.8968 1.0000\n H H7 1.0000 0.2966 0.7525 0.8968 1.0000\n H H8 1.0000 0.7034 0.2475 0.1032 1.0000\n C C1 1.0000 0.7227 0.9454 0.1115 1.0000\n C C2 1.0000 0.2773 0.0546 0.8885 1.0000\n C C3 1.0000 0.2227 0.5546 0.8885 1.0000\n C C4 1.0000 0.7773 0.4454 0.1115 1.0000\n C C5 1.0000 0.5897 0.8936 0.3160 1.0000\n C C6 1.0000 0.4103 0.1064 0.6840 1.0000\n C C7 1.0000 0.0897 0.6064 0.6840 1.0000\n C C8 1.0000 0.9103 0.3936 0.3160 1.0000\n C C9 1.0000 0.5115 0.9062 0.1925 1.0000\n C C10 1.0000 0.4885 0.0938 0.8075 1.0000\n C C11 1.0000 0.0115 0.5938 0.8075 1.0000\n C C12 1.0000 0.9885 0.4062 0.1925 1.0000\n N N1 1.0000 0.8409 0.8458 0.0793 1.0000\n N N2 1.0000 0.1591 0.1542 0.9207 1.0000\n N N3 1.0000 0.3409 0.6542 0.9207 1.0000\n N N4 1.0000 0.6591 0.3458 0.0793 1.0000\n Cl Cl1 1.0000 0.8535 0.6466 0.5914 1.0000\n Cl Cl2 1.0000 0.1465 0.3534 0.4086 1.0000\n Cl Cl3 1.0000 0.3535 0.8534 0.4086 1.0000\n Cl Cl4 1.0000 0.6465 0.1466 0.5914 1.0000\n O O1 1.0000 0.7313 0.5659 0.0836 1.0000\n O O2 1.0000 0.2687 0.4341 0.9164 1.0000\n O O3 1.0000 0.2313 0.9341 0.9164 1.0000\n O O4 1.0000 0.7687 0.0659 0.0836 1.0000\n F F1 1.0000 0.7588 0.7962 0.3337 1.0000\n F F2 1.0000 0.2412 0.2038 0.6663 1.0000\n F F3 1.0000 0.2588 0.7038 0.6663 1.0000\n F F4 1.0000 0.7412 0.2962 0.3337 1.0000\n F F5 1.0000 0.4168 0.7859 0.1774 1.0000\n F F6 1.0000 0.9168 0.7141 0.8226 1.0000\n F F7 1.0000 0.0832 0.2859 0.1774 1.0000\n F F8 1.0000 0.8066 0.5092 0.3336 1.0000\n F F9 1.0000 0.1934 0.4908 0.6664 1.0000\n F F10 1.0000 0.3066 0.9908 0.6664 1.0000\n F F11 1.0000 0.6934 0.0092 0.3336 1.0000\n F F12 1.0000 0.3375 0.0002 0.1722 1.0000\n F F13 1.0000 0.6625 0.9998 0.8278 1.0000\n F F14 1.0000 0.8375 0.4998 0.8278 1.0000\n F F15 1.0000 0.1625 0.5002 0.1722 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H6CN8O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6463\n_cell_length_b 7.4590\n_cell_length_c 9.9602\n_cell_angle_alpha 110.5990\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H6CN8O5\n_chemical_formula_sum 'H12 C2 N16 O10'\n_cell_volume 531.7422\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.7500 0.2431 0.2295 1\n H H1 1 0.2500 0.7569 0.7705 1\n H H2 1 0.7500 0.2507 0.9784 1\n H H3 1 0.2500 0.7493 0.0216 1\n H H4 1 0.7500 0.5581 0.7101 1\n H H5 1 0.2500 0.4420 0.2899 1\n H H6 1 0.7500 0.4540 0.2334 1\n H H7 1 0.2500 0.5460 0.7666 1\n H H8 1 0.7500 0.3081 0.6310 1\n H H9 1 0.2500 0.6919 0.3690 1\n H H10 1 0.7500 0.1171 0.7893 1\n H H11 1 0.2500 0.8829 0.2107 1\n C C12 1 0.7500 0.4096 0.8506 1\n C C13 1 0.2500 0.5904 0.1494 1\n N N14 1 0.7500 0.2450 0.8726 1\n N N15 1 0.2500 0.7550 0.1274 1\n N N16 1 0.7500 0.7908 0.5591 1\n N N17 1 0.2500 0.2092 0.4409 1\n N N18 1 0.7500 0.9669 0.4037 1\n N N19 1 0.2500 0.0331 0.5963 1\n N N20 1 0.7500 0.7309 0.9698 1\n N N21 1 0.2500 0.2691 0.0302 1\n N N22 1 0.7500 0.9665 0.5427 1\n N N23 1 0.2500 0.0335 0.4573 1\n N N24 1 0.7500 0.5680 0.9769 1\n N N25 1 0.2500 0.4320 0.0231 1\n N N26 1 0.7500 0.4266 0.7222 1\n N N27 1 0.2500 0.5734 0.2778 1\n N N28 1 0.7500 0.8891 0.9835 1\n N N29 1 0.2500 0.1109 0.0165 1\n O O30 1 0.7500 0.8233 0.2934 1\n O O31 1 0.2500 0.1767 0.7066 1\n O O32 1 0.7500 0.1365 0.4041 1\n O O33 1 0.2500 0.8635 0.5959 1\n O O34 1 0.7500 0.3210 0.1684 1\n O O35 1 0.2500 0.6790 0.8316 1\n O O36 1 0.7500 0.6308 0.4631 1\n O O37 1 0.2500 0.3692 0.5369 1\n O O38 1 0.7500 0.8115 0.6910 1\n O O39 1 0.2500 0.1885 0.3090 1\n", + "output": "data_image0\n_chemical_formula_structural H12C2N16O9\n_chemical_formula_sum \"H12 C2 N16 O9\"\n_cell_length_a 7.6463\n_cell_length_b 7.4590\n_cell_length_c 9.9602\n_cell_angle_alpha 110.5990\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.7500 0.2431 0.2295 1.0000\n H H2 1.0000 0.2500 0.7569 0.7705 1.0000\n H H3 1.0000 0.7500 0.2507 0.9784 1.0000\n H H4 1.0000 0.2500 0.7493 0.0216 1.0000\n H H5 1.0000 0.7500 0.5581 0.7101 1.0000\n H H6 1.0000 0.2500 0.4420 0.2899 1.0000\n H H7 1.0000 0.7500 0.4540 0.2334 1.0000\n H H8 1.0000 0.2500 0.5460 0.7666 1.0000\n H H9 1.0000 0.7500 0.3081 0.6310 1.0000\n H H10 1.0000 0.2500 0.6919 0.3690 1.0000\n H H11 1.0000 0.7500 0.1171 0.7893 1.0000\n H H12 1.0000 0.2500 0.8829 0.2107 1.0000\n C C1 1.0000 0.7500 0.4096 0.8506 1.0000\n C C2 1.0000 0.2500 0.5904 0.1494 1.0000\n N N1 1.0000 0.7500 0.2450 0.8726 1.0000\n N N2 1.0000 0.2500 0.7550 0.1274 1.0000\n N N3 1.0000 0.7500 0.7908 0.5591 1.0000\n N N4 1.0000 0.2500 0.2092 0.4409 1.0000\n N N5 1.0000 0.7500 0.9669 0.4037 1.0000\n N N6 1.0000 0.2500 0.0331 0.5963 1.0000\n N N7 1.0000 0.7500 0.7309 0.9698 1.0000\n N N8 1.0000 0.2500 0.2691 0.0302 1.0000\n N N9 1.0000 0.7500 0.9665 0.5427 1.0000\n N N10 1.0000 0.2500 0.0335 0.4573 1.0000\n N N11 1.0000 0.7500 0.5680 0.9769 1.0000\n N N12 1.0000 0.2500 0.4320 0.0231 1.0000\n N N13 1.0000 0.7500 0.4266 0.7222 1.0000\n N N14 1.0000 0.2500 0.5734 0.2778 1.0000\n N N15 1.0000 0.7500 0.8891 0.9835 1.0000\n N N16 1.0000 0.2500 0.1109 0.0165 1.0000\n O O1 1.0000 0.7500 0.8233 0.2934 1.0000\n O O2 1.0000 0.2500 0.1767 0.7066 1.0000\n O O3 1.0000 0.7500 0.1365 0.4041 1.0000\n O O4 1.0000 0.2500 0.8635 0.5959 1.0000\n O O5 1.0000 0.7500 0.3210 0.1684 1.0000\n O O6 1.0000 0.7500 0.6308 0.4631 1.0000\n O O7 1.0000 0.2500 0.3692 0.5369 1.0000\n O O8 1.0000 0.7500 0.8115 0.6910 1.0000\n O O9 1.0000 0.2500 0.1885 0.3090 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GaGe(MoS2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5076\n_cell_length_b 7.5076\n_cell_length_c 7.5076\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGe(MoS2)4\n_chemical_formula_sum 'Ga1 Ge1 Mo4 S8'\n_cell_volume 299.2134\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0000 0.0000 0.0000 1\n Ge Ge1 1 0.2500 0.2500 0.2500 1\n Mo Mo2 1 0.4066 0.4066 0.4066 1\n Mo Mo3 1 0.4066 0.4066 0.7803 1\n Mo Mo4 1 0.4066 0.7803 0.4066 1\n Mo Mo5 1 0.7803 0.4066 0.4066 1\n S S6 1 0.1271 0.1271 0.1271 1\n S S7 1 0.1271 0.1271 0.6186 1\n S S8 1 0.1271 0.6186 0.1271 1\n S S9 1 0.6186 0.1271 0.1271 1\n S S10 1 0.6243 0.6243 0.6243 1\n S S11 1 0.6243 0.6243 0.1272 1\n S S12 1 0.6243 0.1272 0.6243 1\n S S13 1 0.1272 0.6243 0.6243 1\n", + "output": "data_image0\n_chemical_formula_structural GaGeMo4S7\n_chemical_formula_sum \"Ga1 Ge1 Mo4 S7\"\n_cell_length_a 7.5076\n_cell_length_b 7.5076\n_cell_length_c 7.5076\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ge Ge1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mo Mo1 1.0000 0.4066 0.4066 0.4066 1.0000\n Mo Mo2 1.0000 0.4066 0.4066 0.7803 1.0000\n Mo Mo3 1.0000 0.4066 0.7803 0.4066 1.0000\n Mo Mo4 1.0000 0.7803 0.4066 0.4066 1.0000\n S S1 1.0000 0.1271 0.1271 0.1271 1.0000\n S S2 1.0000 0.1271 0.1271 0.6186 1.0000\n S S3 1.0000 0.1271 0.6186 0.1271 1.0000\n S S4 1.0000 0.6186 0.1271 0.1271 1.0000\n S S5 1.0000 0.6243 0.6243 0.1272 1.0000\n S S6 1.0000 0.6243 0.1272 0.6243 1.0000\n S S7 1.0000 0.1272 0.6243 0.6243 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_EuCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2929\n_cell_length_b 5.2800\n_cell_length_c 7.5793\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuCoO3\n_chemical_formula_sum 'Eu4 Co4 O12'\n_cell_volume 211.8165\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0030 0.4669 0.2500 1\n Eu Eu1 1 0.9970 0.5331 0.7500 1\n Eu Eu2 1 0.5030 0.0331 0.7500 1\n Eu Eu3 1 0.4970 0.9669 0.2500 1\n Co Co4 1 0.0000 0.0000 -0.0000 1\n Co Co5 1 0.5000 0.5000 -0.0000 1\n Co Co6 1 0.0000 0.0000 0.5000 1\n Co Co7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.2968 0.2033 0.0313 1\n O O9 1 0.7032 0.7967 0.9687 1\n O O10 1 0.7968 0.2967 0.9687 1\n O O11 1 0.7032 0.7967 0.5313 1\n O O12 1 0.2032 0.7033 0.0313 1\n O O13 1 0.2968 0.2033 0.4687 1\n O O14 1 0.2032 0.7033 0.4687 1\n O O15 1 0.7968 0.2967 0.5313 1\n O O16 1 0.5622 0.5082 0.2500 1\n O O17 1 0.4378 0.4918 0.7500 1\n O O18 1 0.0622 0.9918 0.7500 1\n O O19 1 0.9378 0.0082 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Eu4Co3O12\n_chemical_formula_sum \"Eu4 Co3 O12\"\n_cell_length_a 5.2929\n_cell_length_b 5.2800\n_cell_length_c 7.5793\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0030 0.4669 0.2500 1.0000\n Eu Eu2 1.0000 0.9970 0.5331 0.7500 1.0000\n Eu Eu3 1.0000 0.5030 0.0331 0.7500 1.0000\n Eu Eu4 1.0000 0.4970 0.9669 0.2500 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co3 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2968 0.2033 0.0313 1.0000\n O O2 1.0000 0.7032 0.7967 0.9687 1.0000\n O O3 1.0000 0.7968 0.2967 0.9687 1.0000\n O O4 1.0000 0.7032 0.7967 0.5313 1.0000\n O O5 1.0000 0.2032 0.7033 0.0313 1.0000\n O O6 1.0000 0.2968 0.2033 0.4687 1.0000\n O O7 1.0000 0.2032 0.7033 0.4687 1.0000\n O O8 1.0000 0.7968 0.2967 0.5313 1.0000\n O O9 1.0000 0.5622 0.5082 0.2500 1.0000\n O O10 1.0000 0.4378 0.4918 0.7500 1.0000\n O O11 1.0000 0.0622 0.9918 0.7500 1.0000\n O O12 1.0000 0.9378 0.0082 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsNbCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9416\n_cell_length_b 6.9416\n_cell_length_c 12.4452\n_cell_angle_alpha 79.2795\n_cell_angle_beta 79.2795\n_cell_angle_gamma 55.4237\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNbCl6\n_chemical_formula_sum 'Cs2 Nb2 Cl12'\n_cell_volume 482.7361\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.8849 0.1151 0.7500 1\n Cs Cs1 1 0.1151 0.8849 0.2500 1\n Nb Nb2 1 0.5000 -0.0000 0.5000 1\n Nb Nb3 1 -0.0000 0.5000 -0.0000 1\n Cl Cl4 1 0.4634 0.6967 0.6050 1\n Cl Cl5 1 0.5366 0.3033 0.3950 1\n Cl Cl6 1 0.3033 0.5366 0.8950 1\n Cl Cl7 1 0.6967 0.4634 0.1050 1\n Cl Cl8 1 0.3700 0.2015 0.6600 1\n Cl Cl9 1 0.6300 0.7985 0.3400 1\n Cl Cl10 1 0.7985 0.6300 0.8400 1\n Cl Cl11 1 0.2015 0.3700 0.1600 1\n Cl Cl12 1 0.7962 0.8964 0.0396 1\n Cl Cl13 1 0.2038 0.1036 0.9604 1\n Cl Cl14 1 0.1036 0.2038 0.4604 1\n Cl Cl15 1 0.8964 0.7962 0.5396 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Nb2Cl11\n_chemical_formula_sum \"Cs2 Nb2 Cl11\"\n_cell_length_a 6.9416\n_cell_length_b 6.9416\n_cell_length_c 12.4452\n_cell_angle_alpha 79.2795\n_cell_angle_beta 79.2795\n_cell_angle_gamma 55.4237\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.8849 0.1151 0.7500 1.0000\n Cs Cs2 1.0000 0.1151 0.8849 0.2500 1.0000\n Nb Nb1 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb2 1.0000 0.0000 0.5000 0.0000 1.0000\n Cl Cl1 1.0000 0.4634 0.6967 0.6050 1.0000\n Cl Cl2 1.0000 0.5366 0.3033 0.3950 1.0000\n Cl Cl3 1.0000 0.3033 0.5366 0.8950 1.0000\n Cl Cl4 1.0000 0.6967 0.4634 0.1050 1.0000\n Cl Cl5 1.0000 0.3700 0.2015 0.6600 1.0000\n Cl Cl6 1.0000 0.6300 0.7985 0.3400 1.0000\n Cl Cl7 1.0000 0.7985 0.6300 0.8400 1.0000\n Cl Cl8 1.0000 0.2015 0.3700 0.1600 1.0000\n Cl Cl9 1.0000 0.7962 0.8964 0.0396 1.0000\n Cl Cl10 1.0000 0.2038 0.1036 0.9604 1.0000\n Cl Cl11 1.0000 0.1036 0.2038 0.4604 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsP7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2593\n_cell_length_b 9.6313\n_cell_length_c 9.7240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsP7\n_chemical_formula_sum 'Cs4 P28'\n_cell_volume 867.1769\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2854 0.7472 0.7463 1\n Cs Cs1 1 0.7146 0.2528 0.2463 1\n Cs Cs2 1 0.7146 0.2472 0.7463 1\n Cs Cs3 1 0.2854 0.7528 0.2463 1\n P P4 1 0.6640 0.8688 0.6140 1\n P P5 1 0.3360 0.1312 0.1140 1\n P P6 1 0.3360 0.3688 0.6140 1\n P P7 1 0.6640 0.6312 0.1140 1\n P P8 1 0.8911 0.6811 0.8408 1\n P P9 1 0.1089 0.3189 0.3408 1\n P P10 1 0.1089 0.1811 0.8408 1\n P P11 1 0.8911 0.8189 0.3408 1\n P P12 1 0.9356 0.8389 0.9995 1\n P P13 1 0.0644 0.1611 0.4995 1\n P P14 1 0.0644 0.3389 0.9995 1\n P P15 1 0.9356 0.6611 0.4995 1\n P P16 1 0.5853 0.8175 -0.0009 1\n P P17 1 0.4147 0.1825 0.4991 1\n P P18 1 0.4147 0.3175 -0.0009 1\n P P19 1 0.5853 0.6825 0.4991 1\n P P20 1 0.7505 0.9713 0.9993 1\n P P21 1 0.2495 0.0287 0.4993 1\n P P22 1 0.2495 0.4713 0.9993 1\n P P23 1 0.7505 0.5287 0.4993 1\n P P24 1 0.8909 0.8184 0.6585 1\n P P25 1 0.1091 0.1816 0.1585 1\n P P26 1 0.1091 0.3184 0.6585 1\n P P27 1 0.8909 0.6816 0.1585 1\n P P28 1 0.6642 0.6306 0.8852 1\n P P29 1 0.3358 0.3694 0.3852 1\n P P30 1 0.3358 0.1306 0.8852 1\n P P31 1 0.6642 0.8694 0.3852 1\n", + "output": "data_image0\n_chemical_formula_structural Cs4P27\n_chemical_formula_sum \"Cs4 P27\"\n_cell_length_a 9.2593\n_cell_length_b 9.6313\n_cell_length_c 9.7240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2854 0.7472 0.7463 1.0000\n Cs Cs2 1.0000 0.7146 0.2528 0.2463 1.0000\n Cs Cs3 1.0000 0.7146 0.2472 0.7463 1.0000\n Cs Cs4 1.0000 0.2854 0.7528 0.2463 1.0000\n P P1 1.0000 0.6640 0.8688 0.6140 1.0000\n P P2 1.0000 0.3360 0.1312 0.1140 1.0000\n P P3 1.0000 0.3360 0.3688 0.6140 1.0000\n P P4 1.0000 0.6640 0.6312 0.1140 1.0000\n P P5 1.0000 0.8911 0.6811 0.8408 1.0000\n P P6 1.0000 0.1089 0.3189 0.3408 1.0000\n P P7 1.0000 0.1089 0.1811 0.8408 1.0000\n P P8 1.0000 0.8911 0.8189 0.3408 1.0000\n P P9 1.0000 0.9356 0.8389 0.9995 1.0000\n P P10 1.0000 0.0644 0.1611 0.4995 1.0000\n P P11 1.0000 0.0644 0.3389 0.9995 1.0000\n P P12 1.0000 0.9356 0.6611 0.4995 1.0000\n P P13 1.0000 0.5853 0.8175 0.9991 1.0000\n P P14 1.0000 0.4147 0.1825 0.4991 1.0000\n P P15 1.0000 0.4147 0.3175 0.9991 1.0000\n P P16 1.0000 0.5853 0.6825 0.4991 1.0000\n P P17 1.0000 0.7505 0.9713 0.9993 1.0000\n P P18 1.0000 0.2495 0.0287 0.4993 1.0000\n P P19 1.0000 0.2495 0.4713 0.9993 1.0000\n P P20 1.0000 0.7505 0.5287 0.4993 1.0000\n P P21 1.0000 0.8909 0.8184 0.6585 1.0000\n P P22 1.0000 0.1091 0.1816 0.1585 1.0000\n P P23 1.0000 0.1091 0.3184 0.6585 1.0000\n P P24 1.0000 0.6642 0.6306 0.8852 1.0000\n P P25 1.0000 0.3358 0.3694 0.3852 1.0000\n P P26 1.0000 0.3358 0.1306 0.8852 1.0000\n P P27 1.0000 0.6642 0.8694 0.3852 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ni3SnH12(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2519\n_cell_length_b 7.7092\n_cell_length_c 11.4274\n_cell_angle_alpha 89.1775\n_cell_angle_beta 92.1746\n_cell_angle_gamma 127.3153\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3SnH12(OF)6\n_chemical_formula_sum 'Ni3 Sn1 H12 O6 F6'\n_cell_volume 717.7239\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.5000 1\n Ni Ni1 1 0.5000 0.5000 0.0000 1\n Ni Ni2 1 0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.0000 0.0000 0.0000 1\n H H4 1 0.7340 0.1764 0.9127 1\n H H5 1 0.2660 0.8236 0.0873 1\n H H6 1 0.8779 0.1628 0.5790 1\n H H7 1 0.1221 0.8372 0.4210 1\n H H8 1 0.5737 0.6754 0.7215 1\n H H9 1 0.4263 0.3246 0.2785 1\n H H10 1 0.9068 0.0518 0.6912 1\n H H11 1 0.0932 0.9482 0.3088 1\n H H12 1 0.6668 0.7993 0.8352 1\n H H13 1 0.3332 0.2007 0.1648 1\n H H14 1 0.8726 0.2084 0.8413 1\n H H15 1 0.1274 0.7916 0.1587 1\n O O16 1 0.8850 0.0458 0.5989 1\n O O17 1 0.1150 0.9542 0.4011 1\n O O18 1 0.5571 0.7148 0.7971 1\n O O19 1 0.4429 0.2852 0.2029 1\n O O20 1 0.8312 0.2901 0.8707 1\n O O21 1 0.1688 0.7099 0.1293 1\n F F22 1 0.9535 0.2477 0.0702 1\n F F23 1 0.0465 0.7523 0.9298 1\n F F24 1 0.9269 0.0678 0.8075 1\n F F25 1 0.0731 0.9322 0.1925 1\n F F26 1 0.7295 0.7274 0.0012 1\n F F27 1 0.2705 0.2726 0.9988 1\n", + "output": "data_image0\n_chemical_formula_structural Ni3SnH11O6F6\n_chemical_formula_sum \"Ni3 Sn1 H11 O6 F6\"\n_cell_length_a 10.2519\n_cell_length_b 7.7092\n_cell_length_c 11.4274\n_cell_angle_alpha 89.1775\n_cell_angle_beta 92.1746\n_cell_angle_gamma 127.3153\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.7340 0.1764 0.9127 1.0000\n H H2 1.0000 0.2660 0.8236 0.0873 1.0000\n H H3 1.0000 0.8779 0.1628 0.5790 1.0000\n H H4 1.0000 0.1221 0.8372 0.4210 1.0000\n H H5 1.0000 0.5737 0.6754 0.7215 1.0000\n H H6 1.0000 0.4263 0.3246 0.2785 1.0000\n H H7 1.0000 0.9068 0.0518 0.6912 1.0000\n H H8 1.0000 0.0932 0.9482 0.3088 1.0000\n H H9 1.0000 0.6668 0.7993 0.8352 1.0000\n H H10 1.0000 0.3332 0.2007 0.1648 1.0000\n H H11 1.0000 0.1274 0.7916 0.1587 1.0000\n O O1 1.0000 0.8850 0.0458 0.5989 1.0000\n O O2 1.0000 0.1150 0.9542 0.4011 1.0000\n O O3 1.0000 0.5571 0.7148 0.7971 1.0000\n O O4 1.0000 0.4429 0.2852 0.2029 1.0000\n O O5 1.0000 0.8312 0.2901 0.8707 1.0000\n O O6 1.0000 0.1688 0.7099 0.1293 1.0000\n F F1 1.0000 0.9535 0.2477 0.0702 1.0000\n F F2 1.0000 0.0465 0.7523 0.9298 1.0000\n F F3 1.0000 0.9269 0.0678 0.8075 1.0000\n F F4 1.0000 0.0731 0.9322 0.1925 1.0000\n F F5 1.0000 0.7295 0.7274 0.0012 1.0000\n F F6 1.0000 0.2705 0.2726 0.9988 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_DyCrC6(N3O2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7190\n_cell_length_b 7.7190\n_cell_length_c 13.5956\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0728\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCrC6(N3O2)2\n_chemical_formula_sum 'Dy2 Cr2 C12 N12 O8'\n_cell_volume 701.0319\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.6645 0.3355 0.2500 1\n Dy Dy1 1 0.3355 0.6645 0.7500 1\n Cr Cr2 1 0.0000 0.0000 0.0000 1\n Cr Cr3 1 0.0000 0.0000 0.5000 1\n C C4 1 0.8631 0.1369 0.0747 1\n C C5 1 0.1369 0.8631 0.9253 1\n C C6 1 0.1369 0.8631 0.5747 1\n C C7 1 0.8631 0.1369 0.4253 1\n C C8 1 0.8597 0.7547 0.0938 1\n C C9 1 0.1403 0.2453 0.9062 1\n C C10 1 0.1403 0.2453 0.5938 1\n C C11 1 0.2453 0.1403 0.4062 1\n C C12 1 0.8597 0.7547 0.4062 1\n C C13 1 0.7547 0.8597 0.5938 1\n C C14 1 0.7547 0.8597 0.9062 1\n C C15 1 0.2453 0.1403 0.0938 1\n N N16 1 0.7863 0.6134 0.1448 1\n N N17 1 0.2137 0.3866 0.8552 1\n N N18 1 0.2137 0.3866 0.6448 1\n N N19 1 0.3866 0.2137 0.3552 1\n N N20 1 0.7863 0.6134 0.3552 1\n N N21 1 0.6134 0.7863 0.6448 1\n N N22 1 0.6134 0.7863 0.8552 1\n N N23 1 0.3866 0.2137 0.1448 1\n N N24 1 0.7914 0.2086 0.1244 1\n N N25 1 0.2086 0.7914 0.8756 1\n N N26 1 0.2086 0.7914 0.6244 1\n N N27 1 0.7914 0.2086 0.3756 1\n O O28 1 0.1637 0.5725 0.2500 1\n O O29 1 0.8363 0.4275 0.7500 1\n O O30 1 0.4275 0.8363 0.2500 1\n O O31 1 0.5725 0.1637 0.7500 1\n O O32 1 0.3227 0.6773 0.1750 1\n O O33 1 0.6773 0.3227 0.8250 1\n O O34 1 0.6773 0.3227 0.6750 1\n O O35 1 0.3227 0.6773 0.3250 1\n", + "output": "data_image0\n_chemical_formula_structural Dy2Cr2C11N12O8\n_chemical_formula_sum \"Dy2 Cr2 C11 N12 O8\"\n_cell_length_a 7.7190\n_cell_length_b 7.7190\n_cell_length_c 13.5956\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0728\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.6645 0.3355 0.2500 1.0000\n Dy Dy2 1.0000 0.3355 0.6645 0.7500 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.0000 0.0000 0.5000 1.0000\n C C1 1.0000 0.8631 0.1369 0.0747 1.0000\n C C2 1.0000 0.1369 0.8631 0.9253 1.0000\n C C3 1.0000 0.1369 0.8631 0.5747 1.0000\n C C4 1.0000 0.8631 0.1369 0.4253 1.0000\n C C5 1.0000 0.8597 0.7547 0.0938 1.0000\n C C6 1.0000 0.1403 0.2453 0.9062 1.0000\n C C7 1.0000 0.1403 0.2453 0.5938 1.0000\n C C8 1.0000 0.2453 0.1403 0.4062 1.0000\n C C9 1.0000 0.8597 0.7547 0.4062 1.0000\n C C10 1.0000 0.7547 0.8597 0.5938 1.0000\n C C11 1.0000 0.7547 0.8597 0.9062 1.0000\n N N1 1.0000 0.7863 0.6134 0.1448 1.0000\n N N2 1.0000 0.2137 0.3866 0.8552 1.0000\n N N3 1.0000 0.2137 0.3866 0.6448 1.0000\n N N4 1.0000 0.3866 0.2137 0.3552 1.0000\n N N5 1.0000 0.7863 0.6134 0.3552 1.0000\n N N6 1.0000 0.6134 0.7863 0.6448 1.0000\n N N7 1.0000 0.6134 0.7863 0.8552 1.0000\n N N8 1.0000 0.3866 0.2137 0.1448 1.0000\n N N9 1.0000 0.7914 0.2086 0.1244 1.0000\n N N10 1.0000 0.2086 0.7914 0.8756 1.0000\n N N11 1.0000 0.2086 0.7914 0.6244 1.0000\n N N12 1.0000 0.7914 0.2086 0.3756 1.0000\n O O1 1.0000 0.1637 0.5725 0.2500 1.0000\n O O2 1.0000 0.8363 0.4275 0.7500 1.0000\n O O3 1.0000 0.4275 0.8363 0.2500 1.0000\n O O4 1.0000 0.5725 0.1637 0.7500 1.0000\n O O5 1.0000 0.3227 0.6773 0.1750 1.0000\n O O6 1.0000 0.6773 0.3227 0.8250 1.0000\n O O7 1.0000 0.6773 0.3227 0.6750 1.0000\n O O8 1.0000 0.3227 0.6773 0.3250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Co2BO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1663\n_cell_length_b 9.2219\n_cell_length_c 9.3662\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2BO4\n_chemical_formula_sum 'Co8 B4 O16'\n_cell_volume 273.4814\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.2500 0.6189 0.5706 1\n Co Co1 1 0.7500 0.3811 0.4294 1\n Co Co2 1 0.7500 0.8811 0.0706 1\n Co Co3 1 0.2500 0.1189 0.9294 1\n Co Co4 1 0.2500 0.6031 0.2003 1\n Co Co5 1 0.7500 0.3969 0.7997 1\n Co Co6 1 0.7500 0.8969 0.7003 1\n Co Co7 1 0.2500 0.1031 0.2997 1\n B B8 1 0.2500 0.6630 0.8817 1\n B B9 1 0.7500 0.3370 0.1183 1\n B B10 1 0.7500 0.8370 0.3817 1\n B B11 1 0.2500 0.1630 0.6183 1\n O O12 1 0.2500 0.0167 0.1237 1\n O O13 1 0.7500 0.9833 0.8763 1\n O O14 1 0.7500 0.4833 0.6237 1\n O O15 1 0.2500 0.5167 0.3763 1\n O O16 1 0.2500 0.7462 0.7574 1\n O O17 1 0.7500 0.2538 0.2426 1\n O O18 1 0.7500 0.7538 0.2574 1\n O O19 1 0.2500 0.2462 0.7426 1\n O O20 1 0.2500 0.5137 0.8698 1\n O O21 1 0.7500 0.4863 0.1302 1\n O O22 1 0.7500 0.9863 0.3698 1\n O O23 1 0.2500 0.0137 0.6302 1\n O O24 1 0.2500 0.7271 0.0157 1\n O O25 1 0.7500 0.2729 0.9843 1\n O O26 1 0.7500 0.7729 0.5157 1\n O O27 1 0.2500 0.2271 0.4843 1\n", + "output": "data_image0\n_chemical_formula_structural Co7B4O16\n_chemical_formula_sum \"Co7 B4 O16\"\n_cell_length_a 3.1663\n_cell_length_b 9.2219\n_cell_length_c 9.3662\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.2500 0.6189 0.5706 1.0000\n Co Co2 1.0000 0.7500 0.3811 0.4294 1.0000\n Co Co3 1.0000 0.7500 0.8811 0.0706 1.0000\n Co Co4 1.0000 0.2500 0.1189 0.9294 1.0000\n Co Co5 1.0000 0.2500 0.6031 0.2003 1.0000\n Co Co6 1.0000 0.7500 0.3969 0.7997 1.0000\n Co Co7 1.0000 0.2500 0.1031 0.2997 1.0000\n B B1 1.0000 0.2500 0.6630 0.8817 1.0000\n B B2 1.0000 0.7500 0.3370 0.1183 1.0000\n B B3 1.0000 0.7500 0.8370 0.3817 1.0000\n B B4 1.0000 0.2500 0.1630 0.6183 1.0000\n O O1 1.0000 0.2500 0.0167 0.1237 1.0000\n O O2 1.0000 0.7500 0.9833 0.8763 1.0000\n O O3 1.0000 0.7500 0.4833 0.6237 1.0000\n O O4 1.0000 0.2500 0.5167 0.3763 1.0000\n O O5 1.0000 0.2500 0.7462 0.7574 1.0000\n O O6 1.0000 0.7500 0.2538 0.2426 1.0000\n O O7 1.0000 0.7500 0.7538 0.2574 1.0000\n O O8 1.0000 0.2500 0.2462 0.7426 1.0000\n O O9 1.0000 0.2500 0.5137 0.8698 1.0000\n O O10 1.0000 0.7500 0.4863 0.1302 1.0000\n O O11 1.0000 0.7500 0.9863 0.3698 1.0000\n O O12 1.0000 0.2500 0.0137 0.6302 1.0000\n O O13 1.0000 0.2500 0.7271 0.0157 1.0000\n O O14 1.0000 0.7500 0.2729 0.9843 1.0000\n O O15 1.0000 0.7500 0.7729 0.5157 1.0000\n O O16 1.0000 0.2500 0.2271 0.4843 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaSmCuBO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5273\n_cell_length_b 5.5273\n_cell_length_c 7.5897\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSmCuBO5\n_chemical_formula_sum 'Ba2 Sm2 Cu2 B2 O10'\n_cell_volume 231.8688\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.0078 1\n Ba Ba1 1 0.5000 0.5000 0.0078 1\n Sm Sm2 1 0.0000 0.0000 0.5132 1\n Sm Sm3 1 0.5000 0.5000 0.5132 1\n Cu Cu4 1 0.5000 0.0000 0.7319 1\n Cu Cu5 1 0.0000 0.5000 0.7319 1\n B B6 1 0.5000 0.0000 0.2530 1\n B B7 1 0.0000 0.5000 0.2530 1\n O O8 1 0.1563 0.6563 0.3403 1\n O O9 1 0.8437 0.3437 0.3403 1\n O O10 1 0.3437 0.1563 0.3403 1\n O O11 1 0.6563 0.8437 0.3403 1\n O O12 1 0.5000 0.0000 0.0687 1\n O O13 1 0.0000 0.5000 0.0687 1\n O O14 1 0.2525 0.7525 0.7138 1\n O O15 1 0.7475 0.2475 0.7138 1\n O O16 1 0.2475 0.2525 0.7138 1\n O O17 1 0.7525 0.7475 0.7138 1\n", + "output": "data_image0\n_chemical_formula_structural BaSm2Cu2B2O10\n_chemical_formula_sum \"Ba1 Sm2 Cu2 B2 O10\"\n_cell_length_a 5.5273\n_cell_length_b 5.5273\n_cell_length_c 7.5897\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0078 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.5132 1.0000\n Sm Sm2 1.0000 0.5000 0.5000 0.5132 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.7319 1.0000\n Cu Cu2 1.0000 0.0000 0.5000 0.7319 1.0000\n B B1 1.0000 0.5000 0.0000 0.2530 1.0000\n B B2 1.0000 0.0000 0.5000 0.2530 1.0000\n O O1 1.0000 0.1563 0.6563 0.3403 1.0000\n O O2 1.0000 0.8437 0.3437 0.3403 1.0000\n O O3 1.0000 0.3437 0.1563 0.3403 1.0000\n O O4 1.0000 0.6563 0.8437 0.3403 1.0000\n O O5 1.0000 0.5000 0.0000 0.0687 1.0000\n O O6 1.0000 0.0000 0.5000 0.0687 1.0000\n O O7 1.0000 0.2525 0.7525 0.7138 1.0000\n O O8 1.0000 0.7475 0.2475 0.7138 1.0000\n O O9 1.0000 0.2475 0.2525 0.7138 1.0000\n O O10 1.0000 0.7525 0.7475 0.7138 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaNb(O6F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5964\n_cell_length_b 7.5964\n_cell_length_c 7.5964\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNb(O6F)2\n_chemical_formula_sum 'Ca2 Nb2 O24 F4'\n_cell_volume 309.9679\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Nb Nb2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.2500 0.2500 0.2500 1\n O O4 1 0.5221 0.5221 0.1882 1\n O O5 1 0.7677 0.1882 0.5221 1\n O O6 1 0.1882 0.7677 0.5221 1\n O O7 1 0.5221 0.1882 0.5221 1\n O O8 1 0.9823 0.2279 0.5618 1\n O O9 1 0.2279 0.2279 0.5618 1\n O O10 1 0.5221 0.5221 0.7677 1\n O O11 1 0.1882 0.5221 0.7677 1\n O O12 1 0.2279 0.5618 0.2279 1\n O O13 1 0.9823 0.5618 0.2279 1\n O O14 1 0.7677 0.5221 0.1882 1\n O O15 1 0.2279 0.9823 0.2279 1\n O O16 1 0.5618 0.9823 0.2279 1\n O O17 1 0.5221 0.7677 0.5221 1\n O O18 1 0.5618 0.2279 0.9823 1\n O O19 1 0.2279 0.2279 0.9823 1\n O O20 1 0.1882 0.5221 0.5221 1\n O O21 1 0.5221 0.1882 0.7677 1\n O O22 1 0.7677 0.5221 0.5221 1\n O O23 1 0.5221 0.7677 0.1882 1\n O O24 1 0.2279 0.5618 0.9823 1\n O O25 1 0.5618 0.2279 0.2279 1\n O O26 1 0.2279 0.9823 0.5618 1\n O O27 1 0.9823 0.2279 0.2279 1\n F F28 1 0.8750 0.8750 0.8750 1\n F F29 1 0.3750 0.8750 0.8750 1\n F F30 1 0.8750 0.3750 0.8750 1\n F F31 1 0.8750 0.8750 0.3750 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Nb2O23F4\n_chemical_formula_sum \"Ca2 Nb2 O23 F4\"\n_cell_length_a 7.5964\n_cell_length_b 7.5964\n_cell_length_c 7.5964\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ca Ca2 1.0000 0.7500 0.7500 0.7500 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb2 1.0000 0.2500 0.2500 0.2500 1.0000\n O O1 1.0000 0.5221 0.5221 0.1882 1.0000\n O O2 1.0000 0.7677 0.1882 0.5221 1.0000\n O O3 1.0000 0.1882 0.7677 0.5221 1.0000\n O O4 1.0000 0.5221 0.1882 0.5221 1.0000\n O O5 1.0000 0.9823 0.2279 0.5618 1.0000\n O O6 1.0000 0.2279 0.2279 0.5618 1.0000\n O O7 1.0000 0.5221 0.5221 0.7677 1.0000\n O O8 1.0000 0.1882 0.5221 0.7677 1.0000\n O O9 1.0000 0.2279 0.5618 0.2279 1.0000\n O O10 1.0000 0.9823 0.5618 0.2279 1.0000\n O O11 1.0000 0.7677 0.5221 0.1882 1.0000\n O O12 1.0000 0.2279 0.9823 0.2279 1.0000\n O O13 1.0000 0.5618 0.9823 0.2279 1.0000\n O O14 1.0000 0.5221 0.7677 0.5221 1.0000\n O O15 1.0000 0.5618 0.2279 0.9823 1.0000\n O O16 1.0000 0.2279 0.2279 0.9823 1.0000\n O O17 1.0000 0.1882 0.5221 0.5221 1.0000\n O O18 1.0000 0.5221 0.1882 0.7677 1.0000\n O O19 1.0000 0.7677 0.5221 0.5221 1.0000\n O O20 1.0000 0.5221 0.7677 0.1882 1.0000\n O O21 1.0000 0.2279 0.5618 0.9823 1.0000\n O O22 1.0000 0.5618 0.2279 0.2279 1.0000\n O O23 1.0000 0.9823 0.2279 0.2279 1.0000\n F F1 1.0000 0.8750 0.8750 0.8750 1.0000\n F F2 1.0000 0.3750 0.8750 0.8750 1.0000\n F F3 1.0000 0.8750 0.3750 0.8750 1.0000\n F F4 1.0000 0.8750 0.8750 0.3750 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaC12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2456\n_cell_length_b 5.7945\n_cell_length_c 26.5130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.9126\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaC12\n_chemical_formula_sum 'Ca1 C12'\n_cell_volume 718.5992\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n C C1 1 0.6187 0.4999 0.5000 1\n C C2 1 0.3813 0.5001 0.5000 1\n C C3 1 0.5271 0.8135 0.0000 1\n C C4 1 0.8812 0.4999 0.5000 1\n C C5 1 0.4729 0.1865 0.0000 1\n C C6 1 0.1188 0.5001 0.5000 1\n C C7 1 0.0000 0.5000 0.6662 1\n C C8 1 0.2863 0.8135 0.0000 1\n C C9 1 0.0000 0.5000 0.3338 1\n C C10 1 0.7137 0.1865 0.0000 1\n C C11 1 0.5000 0.5000 0.3338 1\n C C12 1 0.5000 0.5000 0.6662 1\n", + "output": "data_image0\n_chemical_formula_structural CaC11\n_chemical_formula_sum \"Ca1 C11\"\n_cell_length_a 5.2456\n_cell_length_b 5.7945\n_cell_length_c 26.5130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 116.9126\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.6187 0.4999 0.5000 1.0000\n C C2 1.0000 0.3813 0.5001 0.5000 1.0000\n C C3 1.0000 0.5271 0.8135 0.0000 1.0000\n C C4 1.0000 0.8812 0.4999 0.5000 1.0000\n C C5 1.0000 0.4729 0.1865 0.0000 1.0000\n C C6 1.0000 0.1188 0.5001 0.5000 1.0000\n C C7 1.0000 0.2863 0.8135 0.0000 1.0000\n C C8 1.0000 0.0000 0.5000 0.3338 1.0000\n C C9 1.0000 0.7137 0.1865 0.0000 1.0000\n C C10 1.0000 0.5000 0.5000 0.3338 1.0000\n C C11 1.0000 0.5000 0.5000 0.6662 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 51 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8658\n_cell_length_b 5.8658\n_cell_length_c 34.9964\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtO3\n_chemical_formula_sum 'Ba14 Pt14 O42'\n_cell_volume 1042.8134\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.8939 1\n Ba Ba1 1 0.0000 0.0000 0.1061 1\n Ba Ba2 1 0.0000 0.0000 0.3939 1\n Ba Ba3 1 0.0000 0.0000 0.6061 1\n Ba Ba4 1 0.6667 0.3333 0.8181 1\n Ba Ba5 1 0.3333 0.6667 0.1819 1\n Ba Ba6 1 0.3333 0.6667 0.3181 1\n Ba Ba7 1 0.6667 0.3333 0.6819 1\n Ba Ba8 1 0.6667 0.3333 0.2500 1\n Ba Ba9 1 0.3333 0.6667 0.7500 1\n Ba Ba10 1 0.6667 0.3333 0.9583 1\n Ba Ba11 1 0.3333 0.6667 0.0417 1\n Ba Ba12 1 0.3333 0.6667 0.4583 1\n Ba Ba13 1 0.6667 0.3333 0.5417 1\n Pt Pt14 1 0.0000 0.0000 0.7901 1\n Pt Pt15 1 0.0000 0.0000 0.2099 1\n Pt Pt16 1 0.0000 0.0000 0.2901 1\n Pt Pt17 1 0.0000 0.0000 0.7099 1\n Pt Pt18 1 0.0000 0.0000 0.0000 1\n Pt Pt19 1 0.0000 0.0000 0.5000 1\n Pt Pt20 1 0.6667 0.3333 0.4362 1\n Pt Pt21 1 0.3333 0.6667 0.5638 1\n Pt Pt22 1 0.3333 0.6667 0.9362 1\n Pt Pt23 1 0.6667 0.3333 0.0638 1\n Pt Pt24 1 0.6667 0.3333 0.3564 1\n Pt Pt25 1 0.3333 0.6667 0.6436 1\n Pt Pt26 1 0.3333 0.6667 0.8564 1\n Pt Pt27 1 0.6667 0.3333 0.1436 1\n O O28 1 0.8206 0.1794 0.3171 1\n O O29 1 0.1794 0.8206 0.6829 1\n O O30 1 0.3587 0.1794 0.3171 1\n O O31 1 0.1794 0.8206 0.8171 1\n O O32 1 0.6413 0.8206 0.6829 1\n O O33 1 0.8206 0.1794 0.1829 1\n O O34 1 0.8206 0.6413 0.3171 1\n O O35 1 0.6413 0.8206 0.8171 1\n O O36 1 0.1794 0.3587 0.6829 1\n O O37 1 0.3587 0.1794 0.1829 1\n O O38 1 0.1794 0.3587 0.8171 1\n O O39 1 0.8206 0.6413 0.1829 1\n O O40 1 0.8521 0.1479 0.7500 1\n O O41 1 0.1479 0.8521 0.2500 1\n O O42 1 0.2959 0.1479 0.7500 1\n O O43 1 0.7041 0.8521 0.2500 1\n O O44 1 0.8521 0.7041 0.7500 1\n O O45 1 0.1479 0.2959 0.2500 1\n O O46 1 0.4831 0.5169 0.8956 1\n O O47 1 0.5169 0.4831 0.1044 1\n O O48 1 0.0337 0.5169 0.8956 1\n O O49 1 0.5169 0.4831 0.3956 1\n O O50 1 0.9663 0.4831 0.1044 1\n O O51 1 0.4831 0.5169 0.6044 1\n O O52 1 0.4831 0.9663 0.8956 1\n O O53 1 0.9663 0.4831 0.3956 1\n O O54 1 0.5169 0.0337 0.1044 1\n O O55 1 0.0337 0.5169 0.6044 1\n O O56 1 0.5169 0.0337 0.3956 1\n O O57 1 0.4831 0.9663 0.6044 1\n O O58 1 0.8490 0.1510 0.4605 1\n O O59 1 0.1510 0.8490 0.5395 1\n O O60 1 0.3020 0.1510 0.4605 1\n O O61 1 0.1510 0.8490 0.9605 1\n O O62 1 0.6980 0.8490 0.5395 1\n O O63 1 0.8490 0.1510 0.0395 1\n O O64 1 0.8490 0.6980 0.4605 1\n O O65 1 0.6980 0.8490 0.9605 1\n O O66 1 0.1510 0.3020 0.5395 1\n O O67 1 0.3020 0.1510 0.0395 1\n O O68 1 0.1510 0.3020 0.9605 1\n O O69 1 0.8490 0.6980 0.0395 1\n", + "output": "data_image0\n_chemical_formula_structural Ba14Pt14O41\n_chemical_formula_sum \"Ba14 Pt14 O41\"\n_cell_length_a 5.8658\n_cell_length_b 5.8658\n_cell_length_c 34.9964\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.8939 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.1061 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.3939 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.6061 1.0000\n Ba Ba5 1.0000 0.6667 0.3333 0.8181 1.0000\n Ba Ba6 1.0000 0.3333 0.6667 0.1819 1.0000\n Ba Ba7 1.0000 0.3333 0.6667 0.3181 1.0000\n Ba Ba8 1.0000 0.6667 0.3333 0.6819 1.0000\n Ba Ba9 1.0000 0.6667 0.3333 0.2500 1.0000\n Ba Ba10 1.0000 0.3333 0.6667 0.7500 1.0000\n Ba Ba11 1.0000 0.6667 0.3333 0.9583 1.0000\n Ba Ba12 1.0000 0.3333 0.6667 0.0417 1.0000\n Ba Ba13 1.0000 0.3333 0.6667 0.4583 1.0000\n Ba Ba14 1.0000 0.6667 0.3333 0.5417 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.7901 1.0000\n Pt Pt2 1.0000 0.0000 0.0000 0.2099 1.0000\n Pt Pt3 1.0000 0.0000 0.0000 0.2901 1.0000\n Pt Pt4 1.0000 0.0000 0.0000 0.7099 1.0000\n Pt Pt5 1.0000 0.0000 0.0000 0.0000 1.0000\n Pt Pt6 1.0000 0.0000 0.0000 0.5000 1.0000\n Pt Pt7 1.0000 0.6667 0.3333 0.4362 1.0000\n Pt Pt8 1.0000 0.3333 0.6667 0.5638 1.0000\n Pt Pt9 1.0000 0.3333 0.6667 0.9362 1.0000\n Pt Pt10 1.0000 0.6667 0.3333 0.0638 1.0000\n Pt Pt11 1.0000 0.6667 0.3333 0.3564 1.0000\n Pt Pt12 1.0000 0.3333 0.6667 0.6436 1.0000\n Pt Pt13 1.0000 0.3333 0.6667 0.8564 1.0000\n Pt Pt14 1.0000 0.6667 0.3333 0.1436 1.0000\n O O1 1.0000 0.8206 0.1794 0.3171 1.0000\n O O2 1.0000 0.1794 0.8206 0.6829 1.0000\n O O3 1.0000 0.3587 0.1794 0.3171 1.0000\n O O4 1.0000 0.1794 0.8206 0.8171 1.0000\n O O5 1.0000 0.6413 0.8206 0.6829 1.0000\n O O6 1.0000 0.8206 0.1794 0.1829 1.0000\n O O7 1.0000 0.8206 0.6413 0.3171 1.0000\n O O8 1.0000 0.6413 0.8206 0.8171 1.0000\n O O9 1.0000 0.1794 0.3587 0.6829 1.0000\n O O10 1.0000 0.3587 0.1794 0.1829 1.0000\n O O11 1.0000 0.1794 0.3587 0.8171 1.0000\n O O12 1.0000 0.8206 0.6413 0.1829 1.0000\n O O13 1.0000 0.8521 0.1479 0.7500 1.0000\n O O14 1.0000 0.1479 0.8521 0.2500 1.0000\n O O15 1.0000 0.2959 0.1479 0.7500 1.0000\n O O16 1.0000 0.7041 0.8521 0.2500 1.0000\n O O17 1.0000 0.8521 0.7041 0.7500 1.0000\n O O18 1.0000 0.1479 0.2959 0.2500 1.0000\n O O19 1.0000 0.4831 0.5169 0.8956 1.0000\n O O20 1.0000 0.5169 0.4831 0.1044 1.0000\n O O21 1.0000 0.0337 0.5169 0.8956 1.0000\n O O22 1.0000 0.5169 0.4831 0.3956 1.0000\n O O23 1.0000 0.9663 0.4831 0.1044 1.0000\n O O24 1.0000 0.4831 0.9663 0.8956 1.0000\n O O25 1.0000 0.9663 0.4831 0.3956 1.0000\n O O26 1.0000 0.5169 0.0337 0.1044 1.0000\n O O27 1.0000 0.0337 0.5169 0.6044 1.0000\n O O28 1.0000 0.5169 0.0337 0.3956 1.0000\n O O29 1.0000 0.4831 0.9663 0.6044 1.0000\n O O30 1.0000 0.8490 0.1510 0.4605 1.0000\n O O31 1.0000 0.1510 0.8490 0.5395 1.0000\n O O32 1.0000 0.3020 0.1510 0.4605 1.0000\n O O33 1.0000 0.1510 0.8490 0.9605 1.0000\n O O34 1.0000 0.6980 0.8490 0.5395 1.0000\n O O35 1.0000 0.8490 0.1510 0.0395 1.0000\n O O36 1.0000 0.8490 0.6980 0.4605 1.0000\n O O37 1.0000 0.6980 0.8490 0.9605 1.0000\n O O38 1.0000 0.1510 0.3020 0.5395 1.0000\n O O39 1.0000 0.3020 0.1510 0.0395 1.0000\n O O40 1.0000 0.1510 0.3020 0.9605 1.0000\n O O41 1.0000 0.8490 0.6980 0.0395 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AlCo(OF)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5328\n_cell_length_b 7.9674\n_cell_length_c 7.9674\n_cell_angle_alpha 100.3209\n_cell_angle_beta 91.7804\n_cell_angle_gamma 91.7804\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCo(OF)6\n_chemical_formula_sum 'Al2 Co2 O12 F12'\n_cell_volume 345.1351\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5000 0.5000 0.0000 1\n Al Al1 1 0.5000 0.0000 0.5000 1\n Co Co2 1 0.0000 0.0000 0.0000 1\n Co Co3 1 0.0000 0.5000 0.5000 1\n O O4 1 0.6860 0.4565 0.4565 1\n O O5 1 0.3140 0.5435 0.5435 1\n O O6 1 0.0000 0.8511 0.1489 1\n O O7 1 0.0000 0.1489 0.8511 1\n O O8 1 0.1760 0.8531 0.8531 1\n O O9 1 0.8240 0.1469 0.1469 1\n O O10 1 0.7489 0.8868 0.8868 1\n O O11 1 0.2511 0.1132 0.1132 1\n O O12 1 0.9585 0.5308 0.7286 1\n O O13 1 0.0415 0.4692 0.2714 1\n O O14 1 0.0415 0.2714 0.4692 1\n O O15 1 0.9585 0.7286 0.5308 1\n F F16 1 0.5828 0.5199 0.7838 1\n F F17 1 0.4172 0.4801 0.2162 1\n F F18 1 0.4172 0.2162 0.4801 1\n F F19 1 0.5828 0.7838 0.5199 1\n F F20 1 0.7911 0.5944 0.0864 1\n F F21 1 0.2089 0.4056 0.9136 1\n F F22 1 0.2089 0.9136 0.4056 1\n F F23 1 0.7911 0.0864 0.5944 1\n F F24 1 0.3732 0.7132 0.0296 1\n F F25 1 0.6268 0.2868 0.9704 1\n F F26 1 0.6268 0.9704 0.2868 1\n F F27 1 0.3732 0.0296 0.7132 1\n", + "output": "data_image0\n_chemical_formula_structural Al2Co2O11F12\n_chemical_formula_sum \"Al2 Co2 O11 F12\"\n_cell_length_a 5.5328\n_cell_length_b 7.9674\n_cell_length_c 7.9674\n_cell_angle_alpha 100.3209\n_cell_angle_beta 91.7804\n_cell_angle_gamma 91.7804\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.6860 0.4565 0.4565 1.0000\n O O2 1.0000 0.3140 0.5435 0.5435 1.0000\n O O3 1.0000 0.0000 0.8511 0.1489 1.0000\n O O4 1.0000 0.0000 0.1489 0.8511 1.0000\n O O5 1.0000 0.1760 0.8531 0.8531 1.0000\n O O6 1.0000 0.8240 0.1469 0.1469 1.0000\n O O7 1.0000 0.2511 0.1132 0.1132 1.0000\n O O8 1.0000 0.9585 0.5308 0.7286 1.0000\n O O9 1.0000 0.0415 0.4692 0.2714 1.0000\n O O10 1.0000 0.0415 0.2714 0.4692 1.0000\n O O11 1.0000 0.9585 0.7286 0.5308 1.0000\n F F1 1.0000 0.5828 0.5199 0.7838 1.0000\n F F2 1.0000 0.4172 0.4801 0.2162 1.0000\n F F3 1.0000 0.4172 0.2162 0.4801 1.0000\n F F4 1.0000 0.5828 0.7838 0.5199 1.0000\n F F5 1.0000 0.7911 0.5944 0.0864 1.0000\n F F6 1.0000 0.2089 0.4056 0.9136 1.0000\n F F7 1.0000 0.2089 0.9136 0.4056 1.0000\n F F8 1.0000 0.7911 0.0864 0.5944 1.0000\n F F9 1.0000 0.3732 0.7132 0.0296 1.0000\n F F10 1.0000 0.6268 0.2868 0.9704 1.0000\n F F11 1.0000 0.6268 0.9704 0.2868 1.0000\n F F12 1.0000 0.3732 0.0296 0.7132 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Be3Co2(NF6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9154\n_cell_length_b 9.9154\n_cell_length_c 9.9154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be3Co2(NF6)2\n_chemical_formula_sum 'Be12 Co8 N8 F48'\n_cell_volume 974.8468\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0201 0.2103 0.3755 1\n Be Be1 1 0.4799 0.7897 0.8755 1\n Be Be2 1 0.9799 0.7103 0.1245 1\n Be Be3 1 0.3755 0.0201 0.2103 1\n Be Be4 1 0.5201 0.2897 0.6245 1\n Be Be5 1 0.8755 0.4799 0.7897 1\n Be Be6 1 0.1245 0.9799 0.7103 1\n Be Be7 1 0.6245 0.5201 0.2897 1\n Be Be8 1 0.2103 0.3755 0.0201 1\n Be Be9 1 0.7103 0.1245 0.9799 1\n Be Be10 1 0.2897 0.6245 0.5201 1\n Be Be11 1 0.7897 0.8755 0.4799 1\n Co Co12 1 0.3372 0.3372 0.3372 1\n Co Co13 1 0.1628 0.6628 0.8372 1\n Co Co14 1 0.6628 0.8372 0.1628 1\n Co Co15 1 0.8372 0.1628 0.6628 1\n Co Co16 1 0.6066 0.6066 0.6066 1\n Co Co17 1 0.8934 0.3934 0.1066 1\n Co Co18 1 0.3934 0.1066 0.8934 1\n Co Co19 1 0.1066 0.8934 0.3934 1\n N N20 1 0.0439 0.0439 0.0439 1\n N N21 1 0.4561 0.9561 0.5439 1\n N N22 1 0.9561 0.5439 0.4561 1\n N N23 1 0.5439 0.4561 0.9561 1\n N N24 1 0.8177 0.8177 0.8177 1\n N N25 1 0.6823 0.1823 0.3177 1\n N N26 1 0.1823 0.3177 0.6823 1\n N N27 1 0.3177 0.6823 0.1823 1\n F F28 1 0.0157 0.0573 0.3342 1\n F F29 1 0.4843 0.9427 0.8342 1\n F F30 1 0.9843 0.5573 0.1658 1\n F F31 1 0.3342 0.0157 0.0573 1\n F F32 1 0.5157 0.4427 0.6658 1\n F F33 1 0.8342 0.4843 0.9427 1\n F F34 1 0.1658 0.9843 0.5573 1\n F F35 1 0.6658 0.5157 0.4427 1\n F F36 1 0.0573 0.3342 0.0157 1\n F F37 1 0.5573 0.1658 0.9843 1\n F F38 1 0.4427 0.6658 0.5157 1\n F F39 1 0.9427 0.8342 0.4843 1\n F F40 1 0.2723 0.4936 0.4347 1\n F F41 1 0.2277 0.5064 0.9347 1\n F F42 1 0.7277 0.9936 0.0653 1\n F F43 1 0.4347 0.2723 0.4936 1\n F F44 1 0.7723 0.0064 0.5653 1\n F F45 1 0.9347 0.2277 0.5064 1\n F F46 1 0.0653 0.7277 0.9936 1\n F F47 1 0.5653 0.7723 0.0064 1\n F F48 1 0.4936 0.4347 0.2723 1\n F F49 1 0.9936 0.0653 0.7277 1\n F F50 1 0.0064 0.5653 0.7723 1\n F F51 1 0.5064 0.9347 0.2277 1\n F F52 1 0.0469 0.8006 0.2339 1\n F F53 1 0.4531 0.1994 0.7339 1\n F F54 1 0.9531 0.3006 0.2661 1\n F F55 1 0.2339 0.0469 0.8006 1\n F F56 1 0.5469 0.6994 0.7661 1\n F F57 1 0.7339 0.4531 0.1994 1\n F F58 1 0.2661 0.9531 0.3006 1\n F F59 1 0.7661 0.5469 0.6994 1\n F F60 1 0.8006 0.2339 0.0469 1\n F F61 1 0.3006 0.2661 0.9531 1\n F F62 1 0.6994 0.7661 0.5469 1\n F F63 1 0.1994 0.7339 0.4531 1\n F F64 1 0.1703 0.2524 0.3963 1\n F F65 1 0.3297 0.7476 0.8963 1\n F F66 1 0.8297 0.7524 0.1037 1\n F F67 1 0.3963 0.1703 0.2524 1\n F F68 1 0.6703 0.2476 0.6037 1\n F F69 1 0.8963 0.3297 0.7476 1\n F F70 1 0.1037 0.8297 0.7524 1\n F F71 1 0.6037 0.6703 0.2476 1\n F F72 1 0.2524 0.3963 0.1703 1\n F F73 1 0.7524 0.1037 0.8297 1\n F F74 1 0.2476 0.6037 0.6703 1\n F F75 1 0.7476 0.8963 0.3297 1\n", + "output": "data_image0\n_chemical_formula_structural Be12Co7N8F48\n_chemical_formula_sum \"Be12 Co7 N8 F48\"\n_cell_length_a 9.9154\n_cell_length_b 9.9154\n_cell_length_c 9.9154\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.0201 0.2103 0.3755 1.0000\n Be Be2 1.0000 0.4799 0.7897 0.8755 1.0000\n Be Be3 1.0000 0.9799 0.7103 0.1245 1.0000\n Be Be4 1.0000 0.3755 0.0201 0.2103 1.0000\n Be Be5 1.0000 0.5201 0.2897 0.6245 1.0000\n Be Be6 1.0000 0.8755 0.4799 0.7897 1.0000\n Be Be7 1.0000 0.1245 0.9799 0.7103 1.0000\n Be Be8 1.0000 0.6245 0.5201 0.2897 1.0000\n Be Be9 1.0000 0.2103 0.3755 0.0201 1.0000\n Be Be10 1.0000 0.7103 0.1245 0.9799 1.0000\n Be Be11 1.0000 0.2897 0.6245 0.5201 1.0000\n Be Be12 1.0000 0.7897 0.8755 0.4799 1.0000\n Co Co1 1.0000 0.3372 0.3372 0.3372 1.0000\n Co Co2 1.0000 0.1628 0.6628 0.8372 1.0000\n Co Co3 1.0000 0.6628 0.8372 0.1628 1.0000\n Co Co4 1.0000 0.8372 0.1628 0.6628 1.0000\n Co Co5 1.0000 0.6066 0.6066 0.6066 1.0000\n Co Co6 1.0000 0.8934 0.3934 0.1066 1.0000\n Co Co7 1.0000 0.1066 0.8934 0.3934 1.0000\n N N1 1.0000 0.0439 0.0439 0.0439 1.0000\n N N2 1.0000 0.4561 0.9561 0.5439 1.0000\n N N3 1.0000 0.9561 0.5439 0.4561 1.0000\n N N4 1.0000 0.5439 0.4561 0.9561 1.0000\n N N5 1.0000 0.8177 0.8177 0.8177 1.0000\n N N6 1.0000 0.6823 0.1823 0.3177 1.0000\n N N7 1.0000 0.1823 0.3177 0.6823 1.0000\n N N8 1.0000 0.3177 0.6823 0.1823 1.0000\n F F1 1.0000 0.0157 0.0573 0.3342 1.0000\n F F2 1.0000 0.4843 0.9427 0.8342 1.0000\n F F3 1.0000 0.9843 0.5573 0.1658 1.0000\n F F4 1.0000 0.3342 0.0157 0.0573 1.0000\n F F5 1.0000 0.5157 0.4427 0.6658 1.0000\n F F6 1.0000 0.8342 0.4843 0.9427 1.0000\n F F7 1.0000 0.1658 0.9843 0.5573 1.0000\n F F8 1.0000 0.6658 0.5157 0.4427 1.0000\n F F9 1.0000 0.0573 0.3342 0.0157 1.0000\n F F10 1.0000 0.5573 0.1658 0.9843 1.0000\n F F11 1.0000 0.4427 0.6658 0.5157 1.0000\n F F12 1.0000 0.9427 0.8342 0.4843 1.0000\n F F13 1.0000 0.2723 0.4936 0.4347 1.0000\n F F14 1.0000 0.2277 0.5064 0.9347 1.0000\n F F15 1.0000 0.7277 0.9936 0.0653 1.0000\n F F16 1.0000 0.4347 0.2723 0.4936 1.0000\n F F17 1.0000 0.7723 0.0064 0.5653 1.0000\n F F18 1.0000 0.9347 0.2277 0.5064 1.0000\n F F19 1.0000 0.0653 0.7277 0.9936 1.0000\n F F20 1.0000 0.5653 0.7723 0.0064 1.0000\n F F21 1.0000 0.4936 0.4347 0.2723 1.0000\n F F22 1.0000 0.9936 0.0653 0.7277 1.0000\n F F23 1.0000 0.0064 0.5653 0.7723 1.0000\n F F24 1.0000 0.5064 0.9347 0.2277 1.0000\n F F25 1.0000 0.0469 0.8006 0.2339 1.0000\n F F26 1.0000 0.4531 0.1994 0.7339 1.0000\n F F27 1.0000 0.9531 0.3006 0.2661 1.0000\n F F28 1.0000 0.2339 0.0469 0.8006 1.0000\n F F29 1.0000 0.5469 0.6994 0.7661 1.0000\n F F30 1.0000 0.7339 0.4531 0.1994 1.0000\n F F31 1.0000 0.2661 0.9531 0.3006 1.0000\n F F32 1.0000 0.7661 0.5469 0.6994 1.0000\n F F33 1.0000 0.8006 0.2339 0.0469 1.0000\n F F34 1.0000 0.3006 0.2661 0.9531 1.0000\n F F35 1.0000 0.6994 0.7661 0.5469 1.0000\n F F36 1.0000 0.1994 0.7339 0.4531 1.0000\n F F37 1.0000 0.1703 0.2524 0.3963 1.0000\n F F38 1.0000 0.3297 0.7476 0.8963 1.0000\n F F39 1.0000 0.8297 0.7524 0.1037 1.0000\n F F40 1.0000 0.3963 0.1703 0.2524 1.0000\n F F41 1.0000 0.6703 0.2476 0.6037 1.0000\n F F42 1.0000 0.8963 0.3297 0.7476 1.0000\n F F43 1.0000 0.1037 0.8297 0.7524 1.0000\n F F44 1.0000 0.6037 0.6703 0.2476 1.0000\n F F45 1.0000 0.2524 0.3963 0.1703 1.0000\n F F46 1.0000 0.7524 0.1037 0.8297 1.0000\n F F47 1.0000 0.2476 0.6037 0.6703 1.0000\n F F48 1.0000 0.7476 0.8963 0.3297 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Be2Ni(NF7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5416\n_cell_length_b 8.6176\n_cell_length_c 11.2639\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.5951\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be2Ni(NF7)2\n_chemical_formula_sum 'Be4 Ni2 N4 F28'\n_cell_volume 617.1822\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.8989 0.5623 0.8637 1\n Be Be1 1 0.1011 0.4377 0.1363 1\n Be Be2 1 0.1011 0.9377 0.3637 1\n Be Be3 1 0.8989 0.0623 0.6363 1\n Ni Ni4 1 0.5000 0.0000 0.0000 1\n Ni Ni5 1 0.5000 0.5000 0.5000 1\n N N6 1 0.7204 0.7322 0.1490 1\n N N7 1 0.2796 0.2678 0.8510 1\n N N8 1 0.2796 0.7678 0.6490 1\n N N9 1 0.7204 0.2322 0.3510 1\n F F10 1 0.3891 0.4264 0.8564 1\n F F11 1 0.6109 0.5736 0.1436 1\n F F12 1 0.6109 0.0736 0.3564 1\n F F13 1 0.3891 0.9264 0.6436 1\n F F14 1 0.8393 0.9216 0.5717 1\n F F15 1 0.1607 0.0784 0.4283 1\n F F16 1 0.1607 0.5784 0.0717 1\n F F17 1 0.8393 0.4216 0.9283 1\n F F18 1 0.3970 0.8449 0.8991 1\n F F19 1 0.6030 0.1551 0.1009 1\n F F20 1 0.6030 0.6551 0.3991 1\n F F21 1 0.3970 0.3449 0.6009 1\n F F22 1 0.8166 0.7550 0.0388 1\n F F23 1 0.1834 0.2450 0.9612 1\n F F24 1 0.1834 0.7450 0.5388 1\n F F25 1 0.8166 0.2550 0.4612 1\n F F26 1 0.4553 0.6853 0.6339 1\n F F27 1 0.5447 0.3147 0.3661 1\n F F28 1 0.5447 0.8147 0.1339 1\n F F29 1 0.4553 0.1853 0.8661 1\n F F30 1 0.7498 0.0213 0.9353 1\n F F31 1 0.2502 0.9787 0.0647 1\n F F32 1 0.2502 0.4787 0.4353 1\n F F33 1 0.7498 0.5213 0.5647 1\n F F34 1 0.9342 0.6987 0.7938 1\n F F35 1 0.0658 0.3013 0.2062 1\n F F36 1 0.0658 0.8013 0.2938 1\n F F37 1 0.9342 0.1987 0.7062 1\n", + "output": "data_image0\n_chemical_formula_structural Be4Ni2N4F27\n_chemical_formula_sum \"Be4 Ni2 N4 F27\"\n_cell_length_a 6.5416\n_cell_length_b 8.6176\n_cell_length_c 11.2639\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.5951\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1.0000 0.8989 0.5623 0.8637 1.0000\n Be Be2 1.0000 0.1011 0.4377 0.1363 1.0000\n Be Be3 1.0000 0.1011 0.9377 0.3637 1.0000\n Be Be4 1.0000 0.8989 0.0623 0.6363 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.7204 0.7322 0.1490 1.0000\n N N2 1.0000 0.2796 0.2678 0.8510 1.0000\n N N3 1.0000 0.2796 0.7678 0.6490 1.0000\n N N4 1.0000 0.7204 0.2322 0.3510 1.0000\n F F1 1.0000 0.3891 0.4264 0.8564 1.0000\n F F2 1.0000 0.6109 0.5736 0.1436 1.0000\n F F3 1.0000 0.6109 0.0736 0.3564 1.0000\n F F4 1.0000 0.3891 0.9264 0.6436 1.0000\n F F5 1.0000 0.8393 0.9216 0.5717 1.0000\n F F6 1.0000 0.1607 0.0784 0.4283 1.0000\n F F7 1.0000 0.1607 0.5784 0.0717 1.0000\n F F8 1.0000 0.8393 0.4216 0.9283 1.0000\n F F9 1.0000 0.3970 0.8449 0.8991 1.0000\n F F10 1.0000 0.6030 0.1551 0.1009 1.0000\n F F11 1.0000 0.6030 0.6551 0.3991 1.0000\n F F12 1.0000 0.3970 0.3449 0.6009 1.0000\n F F13 1.0000 0.8166 0.7550 0.0388 1.0000\n F F14 1.0000 0.1834 0.2450 0.9612 1.0000\n F F15 1.0000 0.1834 0.7450 0.5388 1.0000\n F F16 1.0000 0.8166 0.2550 0.4612 1.0000\n F F17 1.0000 0.4553 0.6853 0.6339 1.0000\n F F18 1.0000 0.5447 0.3147 0.3661 1.0000\n F F19 1.0000 0.5447 0.8147 0.1339 1.0000\n F F20 1.0000 0.7498 0.0213 0.9353 1.0000\n F F21 1.0000 0.2502 0.9787 0.0647 1.0000\n F F22 1.0000 0.2502 0.4787 0.4353 1.0000\n F F23 1.0000 0.7498 0.5213 0.5647 1.0000\n F F24 1.0000 0.9342 0.6987 0.7938 1.0000\n F F25 1.0000 0.0658 0.3013 0.2062 1.0000\n F F26 1.0000 0.0658 0.8013 0.2938 1.0000\n F F27 1.0000 0.9342 0.1987 0.7062 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ZrTa(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7711\n_cell_length_b 6.5647\n_cell_length_c 11.2693\n_cell_angle_alpha 89.7138\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTa(SiRu)2\n_chemical_formula_sum 'Zr3 Ta3 Si6 Ru6'\n_cell_volume 278.9823\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5000 0.2881 0.2900 1\n Zr Zr1 1 0.5000 0.2888 0.7103 1\n Zr Zr2 1 0.5000 0.7891 0.2091 1\n Ta Ta3 1 0.5000 0.4231 0.9989 1\n Ta Ta4 1 0.5000 0.9206 0.5023 1\n Ta Ta5 1 0.5000 0.7889 0.7912 1\n Si Si6 1 0.5000 0.0056 0.9959 1\n Si Si7 1 0.5000 0.5073 0.5001 1\n Si Si8 1 0.0000 0.9927 0.6674 1\n Si Si9 1 0.0000 0.4982 0.1622 1\n Si Si10 1 0.0000 0.5028 0.8351 1\n Si Si11 1 0.0000 0.9968 0.3377 1\n Ru Ru12 1 0.0000 0.2515 0.5024 1\n Ru Ru13 1 0.0000 0.7536 0.9968 1\n Ru Ru14 1 0.0000 0.6249 0.6243 1\n Ru Ru15 1 0.0000 0.1230 0.1210 1\n Ru Ru16 1 0.0000 0.1224 0.8764 1\n Ru Ru17 1 0.0000 0.6227 0.3789 1\n", + "output": "data_image0\n_chemical_formula_structural Zr3Ta3Si5Ru6\n_chemical_formula_sum \"Zr3 Ta3 Si5 Ru6\"\n_cell_length_a 3.7711\n_cell_length_b 6.5647\n_cell_length_c 11.2693\n_cell_angle_alpha 89.7138\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.5000 0.2881 0.2900 1.0000\n Zr Zr2 1.0000 0.5000 0.2888 0.7103 1.0000\n Zr Zr3 1.0000 0.5000 0.7891 0.2091 1.0000\n Ta Ta1 1.0000 0.5000 0.4231 0.9989 1.0000\n Ta Ta2 1.0000 0.5000 0.9206 0.5023 1.0000\n Ta Ta3 1.0000 0.5000 0.7889 0.7912 1.0000\n Si Si1 1.0000 0.5000 0.0056 0.9959 1.0000\n Si Si2 1.0000 0.0000 0.9927 0.6674 1.0000\n Si Si3 1.0000 0.0000 0.4982 0.1622 1.0000\n Si Si4 1.0000 0.0000 0.5028 0.8351 1.0000\n Si Si5 1.0000 0.0000 0.9968 0.3377 1.0000\n Ru Ru1 1.0000 0.0000 0.2515 0.5024 1.0000\n Ru Ru2 1.0000 0.0000 0.7536 0.9968 1.0000\n Ru Ru3 1.0000 0.0000 0.6249 0.6243 1.0000\n Ru Ru4 1.0000 0.0000 0.1230 0.1210 1.0000\n Ru Ru5 1.0000 0.0000 0.1224 0.8764 1.0000\n Ru Ru6 1.0000 0.0000 0.6227 0.3789 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zr2Cr3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9948\n_cell_length_b 4.9948\n_cell_length_c 8.4083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Cr3Si\n_chemical_formula_sum 'Zr4 Cr6 Si2'\n_cell_volume 181.6633\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.3333 0.6667 0.4363 1\n Zr Zr1 1 0.6667 0.3333 0.5637 1\n Zr Zr2 1 0.6667 0.3333 0.9363 1\n Zr Zr3 1 0.3333 0.6667 0.0637 1\n Cr Cr4 1 0.8284 0.1716 0.2500 1\n Cr Cr5 1 0.8284 0.6569 0.2500 1\n Cr Cr6 1 0.3431 0.1716 0.2500 1\n Cr Cr7 1 0.1716 0.8284 0.7500 1\n Cr Cr8 1 0.1716 0.3431 0.7500 1\n Cr Cr9 1 0.6569 0.8284 0.7500 1\n Si Si10 1 0.0000 0.0000 0.5000 1\n Si Si11 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Zr3Cr6Si2\n_chemical_formula_sum \"Zr3 Cr6 Si2\"\n_cell_length_a 4.9948\n_cell_length_b 4.9948\n_cell_length_c 8.4083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.3333 0.6667 0.4363 1.0000\n Zr Zr2 1.0000 0.6667 0.3333 0.9363 1.0000\n Zr Zr3 1.0000 0.3333 0.6667 0.0637 1.0000\n Cr Cr1 1.0000 0.8284 0.1716 0.2500 1.0000\n Cr Cr2 1.0000 0.8284 0.6569 0.2500 1.0000\n Cr Cr3 1.0000 0.3431 0.1716 0.2500 1.0000\n Cr Cr4 1.0000 0.1716 0.8284 0.7500 1.0000\n Cr Cr5 1.0000 0.1716 0.3431 0.7500 1.0000\n Cr Cr6 1.0000 0.6569 0.8284 0.7500 1.0000\n Si Si1 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zr2TiSnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7608\n_cell_length_b 4.8952\n_cell_length_c 5.1966\n_cell_angle_alpha 89.1691\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2TiSnO8\n_chemical_formula_sum 'Zr2 Ti1 Sn1 O8'\n_cell_volume 146.5333\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.1757 0.0000 0.0000 1\n Zr Zr1 1 0.3032 0.5000 0.5000 1\n Ti Ti2 1 0.8153 0.0000 0.5000 1\n Sn Sn3 1 0.6822 0.5000 0.0000 1\n O O4 1 0.4006 0.7164 0.1689 1\n O O5 1 0.0985 0.7807 0.6718 1\n O O6 1 0.0985 0.2193 0.3282 1\n O O7 1 0.4006 0.2836 0.8311 1\n O O8 1 0.6185 0.2533 0.3337 1\n O O9 1 0.8942 0.2297 0.8096 1\n O O10 1 0.8942 0.7703 0.1904 1\n O O11 1 0.6185 0.7467 0.6663 1\n", + "output": "data_image0\n_chemical_formula_structural Zr2TiSnO7\n_chemical_formula_sum \"Zr2 Ti1 Sn1 O7\"\n_cell_length_a 5.7608\n_cell_length_b 4.8952\n_cell_length_c 5.1966\n_cell_angle_alpha 89.1691\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.1757 0.0000 0.0000 1.0000\n Zr Zr2 1.0000 0.3032 0.5000 0.5000 1.0000\n Ti Ti1 1.0000 0.8153 0.0000 0.5000 1.0000\n Sn Sn1 1.0000 0.6822 0.5000 0.0000 1.0000\n O O1 1.0000 0.4006 0.7164 0.1689 1.0000\n O O2 1.0000 0.0985 0.7807 0.6718 1.0000\n O O3 1.0000 0.0985 0.2193 0.3282 1.0000\n O O4 1.0000 0.4006 0.2836 0.8311 1.0000\n O O5 1.0000 0.6185 0.2533 0.3337 1.0000\n O O6 1.0000 0.8942 0.2297 0.8096 1.0000\n O O7 1.0000 0.6185 0.7467 0.6663 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zn4CdSe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1179\n_cell_length_b 14.9445\n_cell_length_c 4.1179\n_cell_angle_alpha 82.0810\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn4CdSe5\n_chemical_formula_sum 'Zn4 Cd1 Se5'\n_cell_volume 248.5627\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.9955 0.0091 0.9955 1\n Zn Zn1 1 0.3992 0.2016 0.3992 1\n Zn Zn2 1 0.8008 0.3984 0.8008 1\n Zn Zn3 1 0.2045 0.5909 0.2045 1\n Cd Cd4 1 0.6000 0.8000 0.6000 1\n Se Se5 1 0.3500 0.3000 0.8500 1\n Se Se6 1 0.7524 0.4952 0.2524 1\n Se Se7 1 0.1569 0.6861 0.6569 1\n Se Se8 1 0.5431 0.9139 0.0431 1\n Se Se9 1 0.9476 0.1048 0.4476 1\n", + "output": "data_image0\n_chemical_formula_structural Zn4Se5\n_chemical_formula_sum \"Zn4 Se5\"\n_cell_length_a 4.1179\n_cell_length_b 14.9445\n_cell_length_c 4.1179\n_cell_angle_alpha 82.0810\n_cell_angle_beta 90.0000\n_cell_angle_gamma 82.0810\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.9955 0.0091 0.9955 1.0000\n Zn Zn2 1.0000 0.3992 0.2016 0.3992 1.0000\n Zn Zn3 1.0000 0.8008 0.3984 0.8008 1.0000\n Zn Zn4 1.0000 0.2045 0.5909 0.2045 1.0000\n Se Se1 1.0000 0.3500 0.3000 0.8500 1.0000\n Se Se2 1.0000 0.7524 0.4952 0.2524 1.0000\n Se Se3 1.0000 0.1569 0.6861 0.6569 1.0000\n Se Se4 1.0000 0.5431 0.9139 0.0431 1.0000\n Se Se5 1.0000 0.9476 0.1048 0.4476 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zr4Ti(PbO3)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2357\n_cell_length_b 4.2357\n_cell_length_c 20.7834\n_cell_angle_alpha 89.3541\n_cell_angle_beta 89.3541\n_cell_angle_gamma 88.9340\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr4Ti(PbO3)5\n_chemical_formula_sum 'Zr4 Ti1 Pb5 O15'\n_cell_volume 372.7705\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.4712 0.4712 0.8905 1\n Zr Zr1 1 0.4699 0.4699 0.4981 1\n Zr Zr2 1 0.4726 0.4726 0.2951 1\n Zr Zr3 1 0.4729 0.4729 0.0932 1\n Ti Ti4 1 0.4942 0.4942 0.6940 1\n Pb Pb5 1 0.0255 0.0255 0.0018 1\n Pb Pb6 1 0.0287 0.0287 0.7969 1\n Pb Pb7 1 0.0247 0.0247 0.6095 1\n Pb Pb8 1 0.0256 0.0256 0.4054 1\n Pb Pb9 1 0.0254 0.0254 0.2036 1\n O O10 1 0.9560 0.4203 0.8832 1\n O O11 1 0.9325 0.4257 0.6895 1\n O O12 1 0.9550 0.4201 0.4896 1\n O O13 1 0.9567 0.4200 0.2875 1\n O O14 1 0.9571 0.4202 0.0862 1\n O O15 1 0.4285 0.4285 0.9890 1\n O O16 1 0.4260 0.4260 0.7834 1\n O O17 1 0.4223 0.4223 0.5981 1\n O O18 1 0.4274 0.4274 0.3936 1\n O O19 1 0.4266 0.4266 0.1914 1\n O O20 1 0.4203 0.9560 0.8832 1\n O O21 1 0.4257 0.9325 0.6895 1\n O O22 1 0.4201 0.9550 0.4896 1\n O O23 1 0.4200 0.9567 0.2875 1\n O O24 1 0.4202 0.9571 0.0862 1\n", + "output": "data_image0\n_chemical_formula_structural Zr4TiPb4O15\n_chemical_formula_sum \"Zr4 Ti1 Pb4 O15\"\n_cell_length_a 4.2357\n_cell_length_b 4.2357\n_cell_length_c 20.7834\n_cell_angle_alpha 89.3541\n_cell_angle_beta 89.3541\n_cell_angle_gamma 88.9340\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.4712 0.4712 0.8905 1.0000\n Zr Zr2 1.0000 0.4699 0.4699 0.4981 1.0000\n Zr Zr3 1.0000 0.4726 0.4726 0.2951 1.0000\n Zr Zr4 1.0000 0.4729 0.4729 0.0932 1.0000\n Ti Ti1 1.0000 0.4942 0.4942 0.6940 1.0000\n Pb Pb1 1.0000 0.0255 0.0255 0.0018 1.0000\n Pb Pb2 1.0000 0.0287 0.0287 0.7969 1.0000\n Pb Pb3 1.0000 0.0247 0.0247 0.6095 1.0000\n Pb Pb4 1.0000 0.0254 0.0254 0.2036 1.0000\n O O1 1.0000 0.9560 0.4203 0.8832 1.0000\n O O2 1.0000 0.9325 0.4257 0.6895 1.0000\n O O3 1.0000 0.9550 0.4201 0.4896 1.0000\n O O4 1.0000 0.9567 0.4200 0.2875 1.0000\n O O5 1.0000 0.9571 0.4202 0.0862 1.0000\n O O6 1.0000 0.4285 0.4285 0.9890 1.0000\n O O7 1.0000 0.4260 0.4260 0.7834 1.0000\n O O8 1.0000 0.4223 0.4223 0.5981 1.0000\n O O9 1.0000 0.4274 0.4274 0.3936 1.0000\n O O10 1.0000 0.4266 0.4266 0.1914 1.0000\n O O11 1.0000 0.4203 0.9560 0.8832 1.0000\n O O12 1.0000 0.4257 0.9325 0.6895 1.0000\n O O13 1.0000 0.4201 0.9550 0.4896 1.0000\n O O14 1.0000 0.4200 0.9567 0.2875 1.0000\n O O15 1.0000 0.4202 0.9571 0.0862 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YMgAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5207\n_cell_length_b 5.5207\n_cell_length_c 8.9130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMgAl4\n_chemical_formula_sum 'Y2 Mg2 Al8'\n_cell_volume 235.2619\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.6667 0.3333 0.9301 1\n Y Y1 1 0.3333 0.6667 0.0699 1\n Mg Mg2 1 0.3333 0.6667 0.4410 1\n Mg Mg3 1 0.6667 0.3333 0.5590 1\n Al Al4 1 0.0000 0.0000 0.5000 1\n Al Al5 1 0.0000 0.0000 0.0000 1\n Al Al6 1 0.8298 0.1702 0.2520 1\n Al Al7 1 0.8298 0.6597 0.2520 1\n Al Al8 1 0.3403 0.1702 0.2520 1\n Al Al9 1 0.1702 0.8298 0.7480 1\n Al Al10 1 0.1702 0.3403 0.7480 1\n Al Al11 1 0.6597 0.8298 0.7480 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Mg2Al7\n_chemical_formula_sum \"Y2 Mg2 Al7\"\n_cell_length_a 5.5207\n_cell_length_b 5.5207\n_cell_length_c 8.9130\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.6667 0.3333 0.9301 1.0000\n Y Y2 1.0000 0.3333 0.6667 0.0699 1.0000\n Mg Mg1 1.0000 0.3333 0.6667 0.4410 1.0000\n Mg Mg2 1.0000 0.6667 0.3333 0.5590 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al2 1.0000 0.8298 0.1702 0.2520 1.0000\n Al Al3 1.0000 0.8298 0.6597 0.2520 1.0000\n Al Al4 1.0000 0.3403 0.1702 0.2520 1.0000\n Al Al5 1.0000 0.1702 0.8298 0.7480 1.0000\n Al Al6 1.0000 0.1702 0.3403 0.7480 1.0000\n Al Al7 1.0000 0.6597 0.8298 0.7480 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y4UPd15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1097\n_cell_length_b 4.1097\n_cell_length_c 20.4768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4UPd15\n_chemical_formula_sum 'Y4 U1 Pd15'\n_cell_volume 345.8455\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 -0.0000 0.2024 1\n Y Y1 1 0.0000 -0.0000 0.4005 1\n Y Y2 1 -0.0000 0.0000 0.5995 1\n Y Y3 1 -0.0000 0.0000 0.7976 1\n U U4 1 0.0000 -0.0000 0.0000 1\n Pd Pd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.5000 0.5000 0.1999 1\n Pd Pd7 1 0.5000 0.5000 0.3998 1\n Pd Pd8 1 0.5000 0.5000 0.6002 1\n Pd Pd9 1 0.5000 0.5000 0.8001 1\n Pd Pd10 1 0.5000 -0.0000 0.0987 1\n Pd Pd11 1 0.5000 -0.0000 0.3001 1\n Pd Pd12 1 0.5000 -0.0000 0.5000 1\n Pd Pd13 1 0.5000 0.0000 0.6999 1\n Pd Pd14 1 0.5000 0.0000 0.9013 1\n Pd Pd15 1 0.0000 0.5000 0.0987 1\n Pd Pd16 1 0.0000 0.5000 0.3001 1\n Pd Pd17 1 -0.0000 0.5000 0.5000 1\n Pd Pd18 1 -0.0000 0.5000 0.6999 1\n Pd Pd19 1 -0.0000 0.5000 0.9013 1\n", + "output": "data_image0\n_chemical_formula_structural Y4UPd14\n_chemical_formula_sum \"Y4 U1 Pd14\"\n_cell_length_a 4.1097\n_cell_length_b 4.1097\n_cell_length_c 20.4768\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.0000 0.2024 1.0000\n Y Y2 1.0000 0.0000 0.0000 0.4005 1.0000\n Y Y3 1.0000 0.0000 0.0000 0.5995 1.0000\n Y Y4 1.0000 0.0000 0.0000 0.7976 1.0000\n U U1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.1999 1.0000\n Pd Pd2 1.0000 0.5000 0.5000 0.3998 1.0000\n Pd Pd3 1.0000 0.5000 0.5000 0.6002 1.0000\n Pd Pd4 1.0000 0.5000 0.5000 0.8001 1.0000\n Pd Pd5 1.0000 0.5000 0.0000 0.0987 1.0000\n Pd Pd6 1.0000 0.5000 0.0000 0.3001 1.0000\n Pd Pd7 1.0000 0.5000 0.0000 0.5000 1.0000\n Pd Pd8 1.0000 0.5000 0.0000 0.6999 1.0000\n Pd Pd9 1.0000 0.5000 0.0000 0.9013 1.0000\n Pd Pd10 1.0000 0.0000 0.5000 0.0987 1.0000\n Pd Pd11 1.0000 0.0000 0.5000 0.3001 1.0000\n Pd Pd12 1.0000 0.0000 0.5000 0.5000 1.0000\n Pd Pd13 1.0000 0.0000 0.5000 0.6999 1.0000\n Pd Pd14 1.0000 0.0000 0.5000 0.9013 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y(Fe5Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7516\n_cell_length_b 6.3519\n_cell_length_c 6.3519\n_cell_angle_alpha 98.3840\n_cell_angle_beta 111.9643\n_cell_angle_gamma 68.0357\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(Fe5Si)2\n_chemical_formula_sum 'Y1 Fe10 Si2'\n_cell_volume 164.8870\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.6384 0.3616 0.6384 1\n Fe Fe2 1 0.3616 0.6384 0.3616 1\n Fe Fe3 1 0.0000 0.3549 0.3549 1\n Fe Fe4 1 0.0000 0.6451 0.6451 1\n Fe Fe5 1 0.5000 0.7897 0.7897 1\n Fe Fe6 1 0.5000 0.2103 0.2103 1\n Fe Fe7 1 0.5000 0.0000 0.5000 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.0000 1\n Fe Fe10 1 0.0000 0.5000 0.0000 1\n Si Si11 1 0.7356 0.7644 0.2356 1\n Si Si12 1 0.2644 0.2356 0.7644 1\n", + "output": "data_image0\n_chemical_formula_structural YFe9Si2\n_chemical_formula_sum \"Y1 Fe9 Si2\"\n_cell_length_a 4.7516\n_cell_length_b 6.3519\n_cell_length_c 6.3519\n_cell_angle_alpha 98.3840\n_cell_angle_beta 111.9643\n_cell_angle_gamma 68.0357\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.3616 0.6384 0.3616 1.0000\n Fe Fe2 1.0000 0.0000 0.3549 0.3549 1.0000\n Fe Fe3 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe4 1.0000 0.5000 0.7897 0.7897 1.0000\n Fe Fe5 1.0000 0.5000 0.2103 0.2103 1.0000\n Fe Fe6 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe7 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe9 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si1 1.0000 0.7356 0.7644 0.2356 1.0000\n Si Si2 1.0000 0.2644 0.2356 0.7644 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TiNb2ZnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8021\n_cell_length_b 4.7414\n_cell_length_c 5.0327\n_cell_angle_alpha 88.5175\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNb2ZnO8\n_chemical_formula_sum 'Ti1 Nb2 Zn1 O8'\n_cell_volume 138.4043\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1680 0.5000 0.5000 1\n Nb Nb1 1 0.8118 0.5000 0.0000 1\n Nb Nb2 1 0.3165 0.0000 0.0000 1\n Zn Zn3 1 0.6910 0.0000 0.5000 1\n O O4 1 0.9000 0.2910 0.6833 1\n O O5 1 0.6121 0.2256 0.1574 1\n O O6 1 0.6121 0.7744 0.8426 1\n O O7 1 0.9000 0.7090 0.3167 1\n O O8 1 0.1222 0.7353 0.8207 1\n O O9 1 0.3720 0.7587 0.3231 1\n O O10 1 0.3720 0.2413 0.6769 1\n O O11 1 0.1222 0.2647 0.1793 1\n", + "output": "data_image0\n_chemical_formula_structural TiNb2ZnO7\n_chemical_formula_sum \"Ti1 Nb2 Zn1 O7\"\n_cell_length_a 5.8021\n_cell_length_b 4.7414\n_cell_length_c 5.0327\n_cell_angle_alpha 88.5175\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1680 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.8118 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.3165 0.0000 0.0000 1.0000\n Zn Zn1 1.0000 0.6910 0.0000 0.5000 1.0000\n O O1 1.0000 0.6121 0.2256 0.1574 1.0000\n O O2 1.0000 0.6121 0.7744 0.8426 1.0000\n O O3 1.0000 0.9000 0.7090 0.3167 1.0000\n O O4 1.0000 0.1222 0.7353 0.8207 1.0000\n O O5 1.0000 0.3720 0.7587 0.3231 1.0000\n O O6 1.0000 0.3720 0.2413 0.6769 1.0000\n O O7 1.0000 0.1222 0.2647 0.1793 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TmTiFe11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6745\n_cell_length_b 6.4184\n_cell_length_c 6.4184\n_cell_angle_alpha 98.1453\n_cell_angle_beta 111.3550\n_cell_angle_gamma 68.6450\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmTiFe11\n_chemical_formula_sum 'Tm1 Ti1 Fe11'\n_cell_volume 167.0232\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0063 0.9937 0.0063 1\n Ti Ti1 1 0.6316 0.3684 0.6316 1\n Fe Fe2 1 0.7287 0.7713 0.2287 1\n Fe Fe3 1 0.2762 0.2238 0.7762 1\n Fe Fe4 1 0.4995 0.7836 0.7827 1\n Fe Fe5 1 0.4995 0.2173 0.2164 1\n Fe Fe6 1 0.5009 0.9976 0.5003 1\n Fe Fe7 1 0.0018 0.9976 0.5003 1\n Fe Fe8 1 0.5009 0.4997 0.0024 1\n Fe Fe9 1 0.0018 0.4997 0.0024 1\n Fe Fe10 1 0.3527 0.6473 0.3527 1\n Fe Fe11 1 1.0000 0.3557 0.3556 1\n Fe Fe12 1 1.0000 0.6444 0.6443 1\n", + "output": "data_image0\n_chemical_formula_structural TmTiFe10\n_chemical_formula_sum \"Tm1 Ti1 Fe10\"\n_cell_length_a 4.6745\n_cell_length_b 6.4184\n_cell_length_c 6.4184\n_cell_angle_alpha 98.1453\n_cell_angle_beta 111.3550\n_cell_angle_gamma 68.6450\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.0063 0.9937 0.0063 1.0000\n Ti Ti1 1.0000 0.6316 0.3684 0.6316 1.0000\n Fe Fe1 1.0000 0.7287 0.7713 0.2287 1.0000\n Fe Fe2 1.0000 0.2762 0.2238 0.7762 1.0000\n Fe Fe3 1.0000 0.4995 0.7836 0.7827 1.0000\n Fe Fe4 1.0000 0.4995 0.2173 0.2164 1.0000\n Fe Fe5 1.0000 0.5009 0.9976 0.5003 1.0000\n Fe Fe6 1.0000 0.0018 0.9976 0.5003 1.0000\n Fe Fe7 1.0000 0.5009 0.4997 0.0024 1.0000\n Fe Fe8 1.0000 0.0018 0.4997 0.0024 1.0000\n Fe Fe9 1.0000 1.0000 0.3557 0.3556 1.0000\n Fe Fe10 1.0000 1.0000 0.6444 0.6443 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti5CN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4111\n_cell_length_b 12.4111\n_cell_length_c 12.4111\n_cell_angle_alpha 13.9398\n_cell_angle_beta 13.9398\n_cell_angle_gamma 13.9398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5CN4\n_chemical_formula_sum 'Ti5 C1 N4'\n_cell_volume 96.5571\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.6005 0.6005 0.6005 1\n Ti Ti1 1 0.0000 0.0000 -0.0000 1\n Ti Ti2 1 0.3995 0.3995 0.3995 1\n Ti Ti3 1 0.1998 0.1998 0.1998 1\n Ti Ti4 1 0.8002 0.8002 0.8002 1\n C C5 1 0.5000 0.5000 0.5000 1\n N N6 1 0.0989 0.0989 0.0989 1\n N N7 1 0.6999 0.6999 0.6999 1\n N N8 1 0.3001 0.3001 0.3001 1\n N N9 1 0.9011 0.9011 0.9011 1\n", + "output": "data_image0\n_chemical_formula_structural Ti5CN3\n_chemical_formula_sum \"Ti5 C1 N3\"\n_cell_length_a 12.4111\n_cell_length_b 12.4111\n_cell_length_c 12.4111\n_cell_angle_alpha 13.9398\n_cell_angle_beta 13.9398\n_cell_angle_gamma 13.9398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.6005 0.6005 0.6005 1.0000\n Ti Ti2 1.0000 0.0000 0.0000 0.0000 1.0000\n Ti Ti3 1.0000 0.3995 0.3995 0.3995 1.0000\n Ti Ti4 1.0000 0.1998 0.1998 0.1998 1.0000\n Ti Ti5 1.0000 0.8002 0.8002 0.8002 1.0000\n C C1 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.0989 0.0989 0.0989 1.0000\n N N2 1.0000 0.6999 0.6999 0.6999 1.0000\n N N3 1.0000 0.3001 0.3001 0.3001 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Th3(OsRu2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3525\n_cell_length_b 5.4345\n_cell_length_c 13.3429\n_cell_angle_alpha 89.1050\n_cell_angle_beta 89.2532\n_cell_angle_gamma 61.9785\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th3(OsRu2)2\n_chemical_formula_sum 'Th6 Os4 Ru8'\n_cell_volume 342.5711\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.3343 0.3344 0.7909 1\n Th Th1 1 0.9995 0.0014 0.1257 1\n Th Th2 1 0.6671 0.6681 0.4588 1\n Th Th3 1 0.3329 0.3319 0.5412 1\n Th Th4 1 0.0005 0.9986 0.8743 1\n Th Th5 1 0.6657 0.6656 0.2091 1\n Os Os6 1 0.5000 0.5000 0.0000 1\n Os Os7 1 0.1663 0.1667 0.3337 1\n Os Os8 1 0.8337 0.8333 0.6663 1\n Os Os9 1 0.0000 0.5000 0.0000 1\n Ru Ru10 1 0.6664 0.1670 0.3334 1\n Ru Ru11 1 0.3336 0.8330 0.6666 1\n Ru Ru12 1 0.3318 0.3339 0.1671 1\n Ru Ru13 1 0.0000 0.0000 0.5000 1\n Ru Ru14 1 0.6682 0.6661 0.8329 1\n Ru Ru15 1 0.5000 0.0000 0.0000 1\n Ru Ru16 1 0.1666 0.6667 0.3334 1\n Ru Ru17 1 0.8334 0.3333 0.6666 1\n", + "output": "data_image0\n_chemical_formula_structural Th6Os4Ru7\n_chemical_formula_sum \"Th6 Os4 Ru7\"\n_cell_length_a 5.3525\n_cell_length_b 5.4345\n_cell_length_c 13.3429\n_cell_angle_alpha 89.1050\n_cell_angle_beta 89.2532\n_cell_angle_gamma 61.9785\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.3343 0.3344 0.7909 1.0000\n Th Th2 1.0000 0.9995 0.0014 0.1257 1.0000\n Th Th3 1.0000 0.6671 0.6681 0.4588 1.0000\n Th Th4 1.0000 0.3329 0.3319 0.5412 1.0000\n Th Th5 1.0000 0.0005 0.9986 0.8743 1.0000\n Th Th6 1.0000 0.6657 0.6656 0.2091 1.0000\n Os Os1 1.0000 0.5000 0.5000 0.0000 1.0000\n Os Os2 1.0000 0.1663 0.1667 0.3337 1.0000\n Os Os3 1.0000 0.8337 0.8333 0.6663 1.0000\n Os Os4 1.0000 0.0000 0.5000 0.0000 1.0000\n Ru Ru1 1.0000 0.3336 0.8330 0.6666 1.0000\n Ru Ru2 1.0000 0.3318 0.3339 0.1671 1.0000\n Ru Ru3 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru4 1.0000 0.6682 0.6661 0.8329 1.0000\n Ru Ru5 1.0000 0.5000 0.0000 0.0000 1.0000\n Ru Ru6 1.0000 0.1666 0.6667 0.3334 1.0000\n Ru Ru7 1.0000 0.8334 0.3333 0.6666 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TbTiFe11N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8204\n_cell_length_b 6.5341\n_cell_length_c 6.5341\n_cell_angle_alpha 97.3656\n_cell_angle_beta 111.6458\n_cell_angle_gamma 68.3542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbTiFe11N\n_chemical_formula_sum 'Tb1 Ti1 Fe11 N1'\n_cell_volume 177.7966\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0064 0.9936 0.0064 1\n Ti Ti1 1 0.6349 0.3651 0.6349 1\n Fe Fe2 1 0.7259 0.7741 0.2259 1\n Fe Fe3 1 0.2773 0.2227 0.7773 1\n Fe Fe4 1 0.4971 0.7800 0.7742 1\n Fe Fe5 1 0.4971 0.2258 0.2200 1\n Fe Fe6 1 0.5001 0.9969 0.4986 1\n Fe Fe7 1 0.0016 0.9969 0.4986 1\n Fe Fe8 1 0.5001 0.5014 0.0031 1\n Fe Fe9 1 0.0016 0.5014 0.0031 1\n Fe Fe10 1 0.3576 0.6424 0.3576 1\n Fe Fe11 1 0.9996 0.3595 0.3588 1\n Fe Fe12 1 0.9996 0.6412 0.6405 1\n N N13 1 0.5012 0.9988 0.0012 1\n", + "output": "data_image0\n_chemical_formula_structural TbTiFe10N\n_chemical_formula_sum \"Tb1 Ti1 Fe10 N1\"\n_cell_length_a 4.8204\n_cell_length_b 6.5341\n_cell_length_c 6.5341\n_cell_angle_alpha 97.3656\n_cell_angle_beta 111.6458\n_cell_angle_gamma 68.3542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0064 0.9936 0.0064 1.0000\n Ti Ti1 1.0000 0.6349 0.3651 0.6349 1.0000\n Fe Fe1 1.0000 0.7259 0.7741 0.2259 1.0000\n Fe Fe2 1.0000 0.4971 0.7800 0.7742 1.0000\n Fe Fe3 1.0000 0.4971 0.2258 0.2200 1.0000\n Fe Fe4 1.0000 0.5001 0.9969 0.4986 1.0000\n Fe Fe5 1.0000 0.0016 0.9969 0.4986 1.0000\n Fe Fe6 1.0000 0.5001 0.5014 0.0031 1.0000\n Fe Fe7 1.0000 0.0016 0.5014 0.0031 1.0000\n Fe Fe8 1.0000 0.3576 0.6424 0.3576 1.0000\n Fe Fe9 1.0000 0.9996 0.3595 0.3588 1.0000\n Fe Fe10 1.0000 0.9996 0.6412 0.6405 1.0000\n N N1 1.0000 0.5012 0.9988 0.0012 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ThUH8(C2O5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9782\n_cell_length_b 6.9782\n_cell_length_c 9.6120\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.0677\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThUH8(C2O5)4\n_chemical_formula_sum 'Th1 U1 H8 C8 O20'\n_cell_volume 455.9387\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0000 0.0000 0.0000 1\n U U1 1 0.5000 0.5000 0.5000 1\n H H2 1 0.8614 0.2900 0.4527 1\n H H3 1 0.1386 0.7100 0.4527 1\n H H4 1 0.2900 0.8614 0.5473 1\n H H5 1 0.7100 0.1386 0.5473 1\n H H6 1 0.6368 0.2111 0.0471 1\n H H7 1 0.3632 0.7889 0.0471 1\n H H8 1 0.2111 0.6368 0.9529 1\n H H9 1 0.7889 0.3632 0.9529 1\n C C10 1 0.6529 0.7646 0.2187 1\n C C11 1 0.3471 0.2354 0.2187 1\n C C12 1 0.7646 0.6529 0.7813 1\n C C13 1 0.2354 0.3471 0.7813 1\n C C14 1 0.8439 0.7329 0.2838 1\n C C15 1 0.1561 0.2671 0.2838 1\n C C16 1 0.7329 0.8439 0.7162 1\n C C17 1 0.2671 0.1561 0.7162 1\n O O18 1 0.8267 0.6382 0.3982 1\n O O19 1 0.1733 0.3618 0.3982 1\n O O20 1 0.6382 0.8267 0.6018 1\n O O21 1 0.3618 0.1733 0.6018 1\n O O22 1 0.6660 0.8571 0.1037 1\n O O23 1 0.3340 0.1429 0.1037 1\n O O24 1 0.8571 0.6660 0.8963 1\n O O25 1 0.1429 0.3340 0.8963 1\n O O26 1 0.7341 0.2659 0.5000 1\n O O27 1 0.2659 0.7341 0.5000 1\n O O28 1 0.7646 0.2354 0.0000 1\n O O29 1 0.2354 0.7646 0.0000 1\n O O30 1 0.4967 0.6949 0.2847 1\n O O31 1 0.5033 0.3051 0.2847 1\n O O32 1 0.6949 0.4967 0.7153 1\n O O33 1 0.3051 0.5033 0.7153 1\n O O34 1 0.0018 0.8022 0.2201 1\n O O35 1 0.9982 0.1978 0.2201 1\n O O36 1 0.8022 0.0018 0.7799 1\n O O37 1 0.1978 0.9982 0.7799 1\n", + "output": "data_image0\n_chemical_formula_structural ThUH8C8O19\n_chemical_formula_sum \"Th1 U1 H8 C8 O19\"\n_cell_length_a 6.9782\n_cell_length_b 6.9782\n_cell_length_c 9.6120\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 103.0677\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.0000 0.0000 0.0000 1.0000\n U U1 1.0000 0.5000 0.5000 0.5000 1.0000\n H H1 1.0000 0.8614 0.2900 0.4527 1.0000\n H H2 1.0000 0.1386 0.7100 0.4527 1.0000\n H H3 1.0000 0.2900 0.8614 0.5473 1.0000\n H H4 1.0000 0.7100 0.1386 0.5473 1.0000\n H H5 1.0000 0.6368 0.2111 0.0471 1.0000\n H H6 1.0000 0.3632 0.7889 0.0471 1.0000\n H H7 1.0000 0.2111 0.6368 0.9529 1.0000\n H H8 1.0000 0.7889 0.3632 0.9529 1.0000\n C C1 1.0000 0.6529 0.7646 0.2187 1.0000\n C C2 1.0000 0.3471 0.2354 0.2187 1.0000\n C C3 1.0000 0.7646 0.6529 0.7813 1.0000\n C C4 1.0000 0.2354 0.3471 0.7813 1.0000\n C C5 1.0000 0.8439 0.7329 0.2838 1.0000\n C C6 1.0000 0.1561 0.2671 0.2838 1.0000\n C C7 1.0000 0.7329 0.8439 0.7162 1.0000\n C C8 1.0000 0.2671 0.1561 0.7162 1.0000\n O O1 1.0000 0.8267 0.6382 0.3982 1.0000\n O O2 1.0000 0.1733 0.3618 0.3982 1.0000\n O O3 1.0000 0.6382 0.8267 0.6018 1.0000\n O O4 1.0000 0.3618 0.1733 0.6018 1.0000\n O O5 1.0000 0.6660 0.8571 0.1037 1.0000\n O O6 1.0000 0.3340 0.1429 0.1037 1.0000\n O O7 1.0000 0.8571 0.6660 0.8963 1.0000\n O O8 1.0000 0.1429 0.3340 0.8963 1.0000\n O O9 1.0000 0.7341 0.2659 0.5000 1.0000\n O O10 1.0000 0.2659 0.7341 0.5000 1.0000\n O O11 1.0000 0.2354 0.7646 0.0000 1.0000\n O O12 1.0000 0.4967 0.6949 0.2847 1.0000\n O O13 1.0000 0.5033 0.3051 0.2847 1.0000\n O O14 1.0000 0.6949 0.4967 0.7153 1.0000\n O O15 1.0000 0.3051 0.5033 0.7153 1.0000\n O O16 1.0000 0.0018 0.8022 0.2201 1.0000\n O O17 1.0000 0.9982 0.1978 0.2201 1.0000\n O O18 1.0000 0.8022 0.0018 0.7799 1.0000\n O O19 1.0000 0.1978 0.9982 0.7799 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tb2HfAl9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2176\n_cell_length_b 4.2176\n_cell_length_c 12.6105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2HfAl9\n_chemical_formula_sum 'Tb2 Hf1 Al9'\n_cell_volume 224.3191\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.0000 0.3286 1\n Tb Tb1 1 0.0000 0.0000 0.6714 1\n Hf Hf2 1 0.0000 0.0000 0.0000 1\n Al Al3 1 0.5000 0.5000 0.0000 1\n Al Al4 1 0.5000 0.5000 0.3322 1\n Al Al5 1 0.5000 0.5000 0.6678 1\n Al Al6 1 0.5000 0.0000 0.1579 1\n Al Al7 1 0.5000 0.0000 0.5000 1\n Al Al8 1 0.5000 0.0000 0.8421 1\n Al Al9 1 0.0000 0.5000 0.1579 1\n Al Al10 1 0.0000 0.5000 0.5000 1\n Al Al11 1 0.0000 0.5000 0.8421 1\n", + "output": "data_image0\n_chemical_formula_structural TbHfAl9\n_chemical_formula_sum \"Tb1 Hf1 Al9\"\n_cell_length_a 4.2176\n_cell_length_b 4.2176\n_cell_length_c 12.6105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.0000 0.6714 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al1 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.5000 0.3322 1.0000\n Al Al3 1.0000 0.5000 0.5000 0.6678 1.0000\n Al Al4 1.0000 0.5000 0.0000 0.1579 1.0000\n Al Al5 1.0000 0.5000 0.0000 0.5000 1.0000\n Al Al6 1.0000 0.5000 0.0000 0.8421 1.0000\n Al Al7 1.0000 0.0000 0.5000 0.1579 1.0000\n Al Al8 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al9 1.0000 0.0000 0.5000 0.8421 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tb(MnAl)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6308\n_cell_length_b 6.6308\n_cell_length_c 6.6308\n_cell_angle_alpha 136.4269\n_cell_angle_beta 99.1136\n_cell_angle_gamma 96.7255\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(MnAl)6\n_chemical_formula_sum 'Tb1 Mn6 Al6'\n_cell_volume 186.5418\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.5000 0.0000 0.0000 1\n Mn Mn3 1 0.0000 0.5000 0.0000 1\n Mn Mn4 1 0.0000 0.0000 0.5000 1\n Mn Mn5 1 0.7637 0.5000 0.2637 1\n Mn Mn6 1 0.2363 0.5000 0.7363 1\n Al Al7 1 0.6530 0.6530 0.0000 1\n Al Al8 1 0.3470 0.3470 0.0000 1\n Al Al9 1 0.3388 0.0000 0.3388 1\n Al Al10 1 0.6612 0.0000 0.6612 1\n Al Al11 1 0.1970 0.6970 0.5000 1\n Al Al12 1 0.8030 0.3030 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural TbMn5Al6\n_chemical_formula_sum \"Tb1 Mn5 Al6\"\n_cell_length_a 6.6308\n_cell_length_b 6.6308\n_cell_length_c 6.6308\n_cell_angle_alpha 136.4269\n_cell_angle_beta 99.1136\n_cell_angle_gamma 96.7255\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.0000 0.5000 0.0000 1.0000\n Mn Mn4 1.0000 0.7637 0.5000 0.2637 1.0000\n Mn Mn5 1.0000 0.2363 0.5000 0.7363 1.0000\n Al Al1 1.0000 0.6530 0.6530 0.0000 1.0000\n Al Al2 1.0000 0.3470 0.3470 0.0000 1.0000\n Al Al3 1.0000 0.3388 0.0000 0.3388 1.0000\n Al Al4 1.0000 0.6612 0.0000 0.6612 1.0000\n Al Al5 1.0000 0.1970 0.6970 0.5000 1.0000\n Al Al6 1.0000 0.8030 0.3030 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrPr3CrNiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8037\n_cell_length_b 6.8037\n_cell_length_c 5.5041\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 132.2500\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPr3CrNiO8\n_chemical_formula_sum 'Sr1 Pr3 Cr1 Ni1 O8'\n_cell_volume 188.5980\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1428 0.8572 0.5000 1\n Pr Pr1 1 0.6364 0.3636 0.0000 1\n Pr Pr2 1 0.3613 0.6387 0.0000 1\n Pr Pr3 1 0.8643 0.1357 0.5000 1\n Cr Cr4 1 0.5007 0.4993 0.5000 1\n Ni Ni5 1 0.0031 0.9969 0.0000 1\n O O6 1 0.7414 0.7494 0.2476 1\n O O7 1 0.2506 0.2586 0.7524 1\n O O8 1 0.7414 0.7494 0.7524 1\n O O9 1 0.2506 0.2586 0.2476 1\n O O10 1 0.8218 0.1782 0.0000 1\n O O11 1 0.3366 0.6634 0.5000 1\n O O12 1 0.1762 0.8238 0.0000 1\n O O13 1 0.6725 0.3275 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural SrPr2CrNiO8\n_chemical_formula_sum \"Sr1 Pr2 Cr1 Ni1 O8\"\n_cell_length_a 6.8037\n_cell_length_b 6.8037\n_cell_length_c 5.5041\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 132.2500\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.1428 0.8572 0.5000 1.0000\n Pr Pr1 1.0000 0.6364 0.3636 0.0000 1.0000\n Pr Pr2 1.0000 0.8643 0.1357 0.5000 1.0000\n Cr Cr1 1.0000 0.5007 0.4993 0.5000 1.0000\n Ni Ni1 1.0000 0.0031 0.9969 0.0000 1.0000\n O O1 1.0000 0.7414 0.7494 0.2476 1.0000\n O O2 1.0000 0.2506 0.2586 0.7524 1.0000\n O O3 1.0000 0.7414 0.7494 0.7524 1.0000\n O O4 1.0000 0.2506 0.2586 0.2476 1.0000\n O O5 1.0000 0.8218 0.1782 0.0000 1.0000\n O O6 1.0000 0.3366 0.6634 0.5000 1.0000\n O O7 1.0000 0.1762 0.8238 0.0000 1.0000\n O O8 1.0000 0.6725 0.3275 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr4HfTi3O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9241\n_cell_length_b 8.9241\n_cell_length_c 4.0085\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.8247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4HfTi3O12\n_chemical_formula_sum 'Sr4 Hf1 Ti3 O12'\n_cell_volume 255.5374\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.6143 0.8708 0.5000 1\n Sr Sr1 1 0.8708 0.6143 0.5000 1\n Sr Sr2 1 0.1292 0.3857 0.5000 1\n Sr Sr3 1 0.3857 0.1292 0.5000 1\n Hf Hf4 1 0.0000 0.0000 0.0000 1\n Ti Ti5 1 0.2506 0.7494 0.0000 1\n Ti Ti6 1 0.5000 0.5000 0.0000 1\n Ti Ti7 1 0.7494 0.2506 0.0000 1\n O O8 1 0.3750 0.6250 0.0000 1\n O O9 1 0.6250 0.3750 0.0000 1\n O O10 1 0.8700 0.1300 0.0000 1\n O O11 1 0.1300 0.8700 0.0000 1\n O O12 1 0.5000 0.0000 0.0000 1\n O O13 1 0.7419 0.7419 0.0000 1\n O O14 1 0.0000 0.5000 0.0000 1\n O O15 1 0.2581 0.2581 0.0000 1\n O O16 1 0.2527 0.7473 0.5000 1\n O O17 1 0.5000 0.5000 0.5000 1\n O O18 1 0.7473 0.2527 0.5000 1\n O O19 1 0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3HfTi3O12\n_chemical_formula_sum \"Sr3 Hf1 Ti3 O12\"\n_cell_length_a 8.9241\n_cell_length_b 8.9241\n_cell_length_c 4.0085\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.8247\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.6143 0.8708 0.5000 1.0000\n Sr Sr2 1.0000 0.8708 0.6143 0.5000 1.0000\n Sr Sr3 1.0000 0.3857 0.1292 0.5000 1.0000\n Hf Hf1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ti Ti1 1.0000 0.2506 0.7494 0.0000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.7494 0.2506 0.0000 1.0000\n O O1 1.0000 0.3750 0.6250 0.0000 1.0000\n O O2 1.0000 0.6250 0.3750 0.0000 1.0000\n O O3 1.0000 0.8700 0.1300 0.0000 1.0000\n O O4 1.0000 0.1300 0.8700 0.0000 1.0000\n O O5 1.0000 0.5000 0.0000 0.0000 1.0000\n O O6 1.0000 0.7419 0.7419 0.0000 1.0000\n O O7 1.0000 0.0000 0.5000 0.0000 1.0000\n O O8 1.0000 0.2581 0.2581 0.0000 1.0000\n O O9 1.0000 0.2527 0.7473 0.5000 1.0000\n O O10 1.0000 0.5000 0.5000 0.5000 1.0000\n O O11 1.0000 0.7473 0.2527 0.5000 1.0000\n O O12 1.0000 0.0000 0.0000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr8Fe4Co4O23\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7325\n_cell_length_b 8.7325\n_cell_length_c 8.7325\n_cell_angle_alpha 101.3858\n_cell_angle_beta 101.3858\n_cell_angle_gamma 127.2411\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr8Fe4Co4O23\n_chemical_formula_sum 'Sr8 Fe4 Co4 O23'\n_cell_volume 474.9257\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0000 0.2577 0.2577 1\n Sr Sr1 1 0.0000 0.7423 0.7423 1\n Sr Sr2 1 0.7423 0.0000 0.7423 1\n Sr Sr3 1 0.2577 0.0000 0.2577 1\n Sr Sr4 1 0.5000 0.7538 0.2538 1\n Sr Sr5 1 0.5000 0.2462 0.7462 1\n Sr Sr6 1 0.2462 0.5000 0.7462 1\n Sr Sr7 1 0.7538 0.5000 0.2538 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.5000 1\n Fe Fe10 1 0.5000 0.0000 0.0000 1\n Fe Fe11 1 0.0000 0.5000 0.0000 1\n Co Co12 1 0.7410 0.7410 0.0000 1\n Co Co13 1 0.2590 0.2590 0.0000 1\n Co Co14 1 0.7500 0.2500 0.5000 1\n Co Co15 1 0.2500 0.7500 0.5000 1\n O O16 1 0.8951 0.8951 0.2354 1\n O O17 1 0.6598 0.6598 0.7646 1\n O O18 1 0.6598 0.8951 0.0000 1\n O O19 1 0.8951 0.6598 0.0000 1\n O O20 1 0.1049 0.1049 0.7646 1\n O O21 1 0.3402 0.3402 0.2354 1\n O O22 1 0.3402 0.1049 0.0000 1\n O O23 1 0.1049 0.3402 0.0000 1\n O O24 1 0.7381 0.7381 0.4763 1\n O O25 1 0.2619 0.2619 0.5237 1\n O O26 1 0.2619 0.7381 0.0000 1\n O O27 1 0.7381 0.2619 0.0000 1\n O O28 1 0.3736 0.8736 0.7471 1\n O O29 1 0.1264 0.6264 0.2529 1\n O O30 1 0.1264 0.8736 0.5000 1\n O O31 1 0.3736 0.6264 0.5000 1\n O O32 1 0.6264 0.3736 0.5000 1\n O O33 1 0.8736 0.1264 0.5000 1\n O O34 1 0.8736 0.3736 0.7471 1\n O O35 1 0.6264 0.1264 0.2529 1\n O O36 1 0.5000 0.5000 0.0000 1\n O O37 1 0.0000 0.5000 0.5000 1\n O O38 1 0.5000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sr7Fe4Co4O23\n_chemical_formula_sum \"Sr7 Fe4 Co4 O23\"\n_cell_length_a 8.7325\n_cell_length_b 8.7325\n_cell_length_c 8.7325\n_cell_angle_alpha 101.3858\n_cell_angle_beta 101.3858\n_cell_angle_gamma 127.2411\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0000 0.2577 0.2577 1.0000\n Sr Sr2 1.0000 0.0000 0.7423 0.7423 1.0000\n Sr Sr3 1.0000 0.7423 0.0000 0.7423 1.0000\n Sr Sr4 1.0000 0.2577 0.0000 0.2577 1.0000\n Sr Sr5 1.0000 0.5000 0.7538 0.2538 1.0000\n Sr Sr6 1.0000 0.5000 0.2462 0.7462 1.0000\n Sr Sr7 1.0000 0.7538 0.5000 0.2538 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co1 1.0000 0.7410 0.7410 0.0000 1.0000\n Co Co2 1.0000 0.2590 0.2590 0.0000 1.0000\n Co Co3 1.0000 0.7500 0.2500 0.5000 1.0000\n Co Co4 1.0000 0.2500 0.7500 0.5000 1.0000\n O O1 1.0000 0.8951 0.8951 0.2354 1.0000\n O O2 1.0000 0.6598 0.6598 0.7646 1.0000\n O O3 1.0000 0.6598 0.8951 0.0000 1.0000\n O O4 1.0000 0.8951 0.6598 0.0000 1.0000\n O O5 1.0000 0.1049 0.1049 0.7646 1.0000\n O O6 1.0000 0.3402 0.3402 0.2354 1.0000\n O O7 1.0000 0.3402 0.1049 0.0000 1.0000\n O O8 1.0000 0.1049 0.3402 0.0000 1.0000\n O O9 1.0000 0.7381 0.7381 0.4763 1.0000\n O O10 1.0000 0.2619 0.2619 0.5237 1.0000\n O O11 1.0000 0.2619 0.7381 0.0000 1.0000\n O O12 1.0000 0.7381 0.2619 0.0000 1.0000\n O O13 1.0000 0.3736 0.8736 0.7471 1.0000\n O O14 1.0000 0.1264 0.6264 0.2529 1.0000\n O O15 1.0000 0.1264 0.8736 0.5000 1.0000\n O O16 1.0000 0.3736 0.6264 0.5000 1.0000\n O O17 1.0000 0.6264 0.3736 0.5000 1.0000\n O O18 1.0000 0.8736 0.1264 0.5000 1.0000\n O O19 1.0000 0.8736 0.3736 0.7471 1.0000\n O O20 1.0000 0.6264 0.1264 0.2529 1.0000\n O O21 1.0000 0.5000 0.5000 0.0000 1.0000\n O O22 1.0000 0.0000 0.5000 0.5000 1.0000\n O O23 1.0000 0.5000 0.0000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SnTe(PbS)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.5830\n_cell_length_b 17.5830\n_cell_length_c 17.5830\n_cell_angle_alpha 14.0991\n_cell_angle_beta 14.0991\n_cell_angle_gamma 14.0991\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnTe(PbS)4\n_chemical_formula_sum 'Sn1 Te1 Pb4 S4'\n_cell_volume 280.7700\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5949 0.5949 0.5949 1\n Te Te1 1 0.2981 0.2981 0.2981 1\n Pb Pb2 1 0.0040 0.0040 0.0040 1\n Pb Pb3 1 0.4017 0.4017 0.4017 1\n Pb Pb4 1 0.8001 0.8001 0.8001 1\n Pb Pb5 1 0.1988 0.1988 0.1988 1\n S S6 1 0.7022 0.7022 0.7022 1\n S S7 1 0.1007 0.1007 0.1007 1\n S S8 1 0.5002 0.5002 0.5002 1\n S S9 1 0.8995 0.8995 0.8995 1\n", + "output": "data_image0\n_chemical_formula_structural SnTePb3S4\n_chemical_formula_sum \"Sn1 Te1 Pb3 S4\"\n_cell_length_a 17.5830\n_cell_length_b 17.5830\n_cell_length_c 17.5830\n_cell_angle_alpha 14.0991\n_cell_angle_beta 14.0991\n_cell_angle_gamma 14.0991\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.5949 0.5949 0.5949 1.0000\n Te Te1 1.0000 0.2981 0.2981 0.2981 1.0000\n Pb Pb1 1.0000 0.0040 0.0040 0.0040 1.0000\n Pb Pb2 1.0000 0.8001 0.8001 0.8001 1.0000\n Pb Pb3 1.0000 0.1988 0.1988 0.1988 1.0000\n S S1 1.0000 0.7022 0.7022 0.7022 1.0000\n S S2 1.0000 0.1007 0.1007 0.1007 1.0000\n S S3 1.0000 0.5002 0.5002 0.5002 1.0000\n S S4 1.0000 0.8995 0.8995 0.8995 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SmEuB12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8423\n_cell_length_b 5.8423\n_cell_length_c 5.8423\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmEuB12\n_chemical_formula_sum 'Sm1 Eu1 B12'\n_cell_volume 141.0064\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.5000 0.5000 0.5000 1\n Eu Eu1 1 -0.0000 0.0000 0.0000 1\n B B2 1 0.8998 0.6002 0.6002 1\n B B3 1 0.3998 0.1002 0.1002 1\n B B4 1 0.8998 0.8998 0.6002 1\n B B5 1 0.3998 0.3998 0.1002 1\n B B6 1 0.6002 0.8998 0.6002 1\n B B7 1 0.1002 0.3998 0.1002 1\n B B8 1 0.6002 0.6002 0.8998 1\n B B9 1 0.1002 0.1002 0.3998 1\n B B10 1 0.8998 0.6002 0.8998 1\n B B11 1 0.3998 0.1002 0.3998 1\n B B12 1 0.6002 0.8998 0.8998 1\n B B13 1 0.1002 0.3998 0.3998 1\n", + "output": "data_image0\n_chemical_formula_structural SmEuB11\n_chemical_formula_sum \"Sm1 Eu1 B11\"\n_cell_length_a 5.8423\n_cell_length_b 5.8423\n_cell_length_c 5.8423\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.5000 0.5000 0.5000 1.0000\n Eu Eu1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.8998 0.6002 0.6002 1.0000\n B B2 1.0000 0.8998 0.8998 0.6002 1.0000\n B B3 1.0000 0.3998 0.3998 0.1002 1.0000\n B B4 1.0000 0.6002 0.8998 0.6002 1.0000\n B B5 1.0000 0.1002 0.3998 0.1002 1.0000\n B B6 1.0000 0.6002 0.6002 0.8998 1.0000\n B B7 1.0000 0.1002 0.1002 0.3998 1.0000\n B B8 1.0000 0.8998 0.6002 0.8998 1.0000\n B B9 1.0000 0.3998 0.1002 0.3998 1.0000\n B B10 1.0000 0.6002 0.8998 0.8998 1.0000\n B B11 1.0000 0.1002 0.3998 0.3998 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Re3HgO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4397\n_cell_length_b 7.4397\n_cell_length_c 3.7894\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3HgO9\n_chemical_formula_sum 'Re3 Hg1 O9'\n_cell_volume 181.6406\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.5000 0.5000 0.4963 1\n Re Re1 1 0.5000 0.0000 0.4963 1\n Re Re2 1 0.0000 0.5000 0.4963 1\n Hg Hg3 1 0.0000 0.0000 0.7440 1\n O O4 1 0.5748 0.7874 0.5017 1\n O O5 1 0.2126 0.7874 0.5017 1\n O O6 1 0.2126 0.4252 0.5017 1\n O O7 1 0.7874 0.5748 0.5017 1\n O O8 1 0.7874 0.2126 0.5017 1\n O O9 1 0.4252 0.2126 0.5017 1\n O O10 1 0.5000 0.5000 0.9984 1\n O O11 1 0.5000 0.0000 0.9984 1\n O O12 1 0.0000 0.5000 0.9984 1\n", + "output": "data_image0\n_chemical_formula_structural Re3O9\n_chemical_formula_sum \"Re3 O9\"\n_cell_length_a 7.4397\n_cell_length_b 7.4397\n_cell_length_c 3.7894\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0000 0.5000 0.5000 0.4963 1.0000\n Re Re2 1.0000 0.5000 0.0000 0.4963 1.0000\n Re Re3 1.0000 0.0000 0.5000 0.4963 1.0000\n O O1 1.0000 0.5748 0.7874 0.5017 1.0000\n O O2 1.0000 0.2126 0.7874 0.5017 1.0000\n O O3 1.0000 0.2126 0.4252 0.5017 1.0000\n O O4 1.0000 0.7874 0.5748 0.5017 1.0000\n O O5 1.0000 0.7874 0.2126 0.5017 1.0000\n O O6 1.0000 0.4252 0.2126 0.5017 1.0000\n O O7 1.0000 0.5000 0.5000 0.9984 1.0000\n O O8 1.0000 0.5000 0.0000 0.9984 1.0000\n O O9 1.0000 0.0000 0.5000 0.9984 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbSO3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2319\n_cell_length_b 7.7449\n_cell_length_c 9.0664\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSO3F\n_chemical_formula_sum 'Rb4 S4 O12 F4'\n_cell_volume 437.5935\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2500 0.3420 0.8250 1\n Rb Rb1 1 0.2500 0.1580 0.3250 1\n Rb Rb2 1 0.7500 0.6580 0.1750 1\n Rb Rb3 1 0.7500 0.8420 0.6750 1\n S S4 1 0.2500 0.8020 0.9390 1\n S S5 1 0.2500 0.6980 0.4390 1\n S S6 1 0.7500 0.1980 0.0610 1\n S S7 1 0.7500 0.3020 0.5610 1\n O O8 1 0.0532 0.7055 0.9119 1\n O O9 1 0.4468 0.7945 0.4119 1\n O O10 1 0.5532 0.2945 0.0881 1\n O O11 1 0.9468 0.2055 0.5881 1\n O O12 1 0.9468 0.2945 0.0881 1\n O O13 1 0.5532 0.2055 0.5881 1\n O O14 1 0.4468 0.7055 0.9119 1\n O O15 1 0.0532 0.7945 0.4119 1\n O O16 1 0.2500 0.9126 0.0673 1\n O O17 1 0.2500 0.5874 0.5673 1\n O O18 1 0.7500 0.0874 0.9327 1\n O O19 1 0.7500 0.4126 0.4327 1\n F F20 1 0.2500 0.9420 0.8003 1\n F F21 1 0.2500 0.5580 0.3003 1\n F F22 1 0.7500 0.0580 0.1997 1\n F F23 1 0.7500 0.4420 0.6997 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4S4O11F4\n_chemical_formula_sum \"Rb4 S4 O11 F4\"\n_cell_length_a 6.2319\n_cell_length_b 7.7449\n_cell_length_c 9.0664\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2500 0.3420 0.8250 1.0000\n Rb Rb2 1.0000 0.2500 0.1580 0.3250 1.0000\n Rb Rb3 1.0000 0.7500 0.6580 0.1750 1.0000\n Rb Rb4 1.0000 0.7500 0.8420 0.6750 1.0000\n S S1 1.0000 0.2500 0.8020 0.9390 1.0000\n S S2 1.0000 0.2500 0.6980 0.4390 1.0000\n S S3 1.0000 0.7500 0.1980 0.0610 1.0000\n S S4 1.0000 0.7500 0.3020 0.5610 1.0000\n O O1 1.0000 0.0532 0.7055 0.9119 1.0000\n O O2 1.0000 0.4468 0.7945 0.4119 1.0000\n O O3 1.0000 0.5532 0.2945 0.0881 1.0000\n O O4 1.0000 0.9468 0.2055 0.5881 1.0000\n O O5 1.0000 0.9468 0.2945 0.0881 1.0000\n O O6 1.0000 0.5532 0.2055 0.5881 1.0000\n O O7 1.0000 0.4468 0.7055 0.9119 1.0000\n O O8 1.0000 0.0532 0.7945 0.4119 1.0000\n O O9 1.0000 0.2500 0.9126 0.0673 1.0000\n O O10 1.0000 0.7500 0.0874 0.9327 1.0000\n O O11 1.0000 0.7500 0.4126 0.4327 1.0000\n F F1 1.0000 0.2500 0.9420 0.8003 1.0000\n F F2 1.0000 0.2500 0.5580 0.3003 1.0000\n F F3 1.0000 0.7500 0.0580 0.1997 1.0000\n F F4 1.0000 0.7500 0.4420 0.6997 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbSNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6862\n_cell_length_b 7.6237\n_cell_length_c 8.3700\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSNO\n_chemical_formula_sum 'Rb4 S4 N4 O4'\n_cell_volume 426.6509\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2492 0.3570 0.6422 1\n Rb Rb1 1 0.2508 0.1430 0.1422 1\n Rb Rb2 1 0.7492 0.6430 0.3578 1\n Rb Rb3 1 0.7508 0.8570 0.8578 1\n S S4 1 0.2477 0.8371 0.6089 1\n S S5 1 0.2523 0.6629 0.1089 1\n S S6 1 0.7477 0.1629 0.3911 1\n S S7 1 0.7523 0.3371 0.8911 1\n N N8 1 0.0565 0.7397 0.6092 1\n N N9 1 0.4435 0.7603 0.1092 1\n N N10 1 0.5565 0.2603 0.3908 1\n N N11 1 0.9435 0.2397 0.8908 1\n O O12 1 0.9465 0.2601 0.3900 1\n O O13 1 0.5535 0.2399 0.8900 1\n O O14 1 0.4465 0.7399 0.6100 1\n O O15 1 0.0535 0.7601 0.1100 1\n", + "output": "data_image0\n_chemical_formula_structural Rb3S4N4O4\n_chemical_formula_sum \"Rb3 S4 N4 O4\"\n_cell_length_a 6.6862\n_cell_length_b 7.6237\n_cell_length_c 8.3700\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.2492 0.3570 0.6422 1.0000\n Rb Rb2 1.0000 0.2508 0.1430 0.1422 1.0000\n Rb Rb3 1.0000 0.7508 0.8570 0.8578 1.0000\n S S1 1.0000 0.2477 0.8371 0.6089 1.0000\n S S2 1.0000 0.2523 0.6629 0.1089 1.0000\n S S3 1.0000 0.7477 0.1629 0.3911 1.0000\n S S4 1.0000 0.7523 0.3371 0.8911 1.0000\n N N1 1.0000 0.0565 0.7397 0.6092 1.0000\n N N2 1.0000 0.4435 0.7603 0.1092 1.0000\n N N3 1.0000 0.5565 0.2603 0.3908 1.0000\n N N4 1.0000 0.9435 0.2397 0.8908 1.0000\n O O1 1.0000 0.9465 0.2601 0.3900 1.0000\n O O2 1.0000 0.5535 0.2399 0.8900 1.0000\n O O3 1.0000 0.4465 0.7399 0.6100 1.0000\n O O4 1.0000 0.0535 0.7601 0.1100 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr6Ge3Se14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.7390\n_cell_length_b 10.7390\n_cell_length_c 6.1074\n_cell_angle_alpha 90.0020\n_cell_angle_beta 90.0002\n_cell_angle_gamma 119.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr6Ge3Se14\n_chemical_formula_sum 'Pr6 Ge3 Se14'\n_cell_volume 609.9783\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.3097 0.1040 0.7554 1\n Pr Pr1 1 0.7943 0.6903 0.7554 1\n Pr Pr2 1 0.8960 0.2057 0.7554 1\n Pr Pr3 1 0.0250 0.5630 0.2494 1\n Pr Pr4 1 0.5380 0.9750 0.2494 1\n Pr Pr5 1 0.4370 0.4620 0.2494 1\n Ge Ge6 1 -0.0000 0.0000 0.1710 1\n Ge Ge7 1 0.3333 0.6667 0.6636 1\n Ge Ge8 1 0.6667 0.3333 0.5169 1\n Se Se9 1 0.0000 -0.0000 0.5508 1\n Se Se10 1 0.3334 0.6667 0.0441 1\n Se Se11 1 0.1485 0.2308 0.0140 1\n Se Se12 1 0.0823 0.8515 0.0140 1\n Se Se13 1 0.7692 0.9177 0.0140 1\n Se Se14 1 0.1845 0.4359 0.5080 1\n Se Se15 1 0.2514 0.8156 0.5080 1\n Se Se16 1 0.5641 0.7486 0.5080 1\n Se Se17 1 0.4125 0.1721 0.2785 1\n Se Se18 1 0.7595 0.5875 0.2785 1\n Se Se19 1 0.8279 0.2404 0.2786 1\n Se Se20 1 0.9232 0.4991 0.7672 1\n Se Se21 1 0.5759 0.0768 0.7671 1\n Se Se22 1 0.5009 0.4241 0.7672 1\n", + "output": "data_image0\n_chemical_formula_structural Pr6Ge3Se13\n_chemical_formula_sum \"Pr6 Ge3 Se13\"\n_cell_length_a 10.7390\n_cell_length_b 10.7390\n_cell_length_c 6.1074\n_cell_angle_alpha 90.0020\n_cell_angle_beta 90.0002\n_cell_angle_gamma 119.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.3097 0.1040 0.7554 1.0000\n Pr Pr2 1.0000 0.7943 0.6903 0.7554 1.0000\n Pr Pr3 1.0000 0.8960 0.2057 0.7554 1.0000\n Pr Pr4 1.0000 0.0250 0.5630 0.2494 1.0000\n Pr Pr5 1.0000 0.5380 0.9750 0.2494 1.0000\n Pr Pr6 1.0000 0.4370 0.4620 0.2494 1.0000\n Ge Ge1 1.0000 1.0000 0.0000 0.1710 1.0000\n Ge Ge2 1.0000 0.3333 0.6667 0.6636 1.0000\n Ge Ge3 1.0000 0.6667 0.3333 0.5169 1.0000\n Se Se1 1.0000 0.0000 1.0000 0.5508 1.0000\n Se Se2 1.0000 0.1485 0.2308 0.0140 1.0000\n Se Se3 1.0000 0.0823 0.8515 0.0140 1.0000\n Se Se4 1.0000 0.7692 0.9177 0.0140 1.0000\n Se Se5 1.0000 0.1845 0.4359 0.5080 1.0000\n Se Se6 1.0000 0.2514 0.8156 0.5080 1.0000\n Se Se7 1.0000 0.5641 0.7486 0.5080 1.0000\n Se Se8 1.0000 0.4125 0.1721 0.2785 1.0000\n Se Se9 1.0000 0.7595 0.5875 0.2785 1.0000\n Se Se10 1.0000 0.8279 0.2404 0.2786 1.0000\n Se Se11 1.0000 0.9232 0.4991 0.7672 1.0000\n Se Se12 1.0000 0.5759 0.0768 0.7671 1.0000\n Se Se13 1.0000 0.5009 0.4241 0.7672 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr2MnRhO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8969\n_cell_length_b 5.5890\n_cell_length_c 9.3798\n_cell_angle_alpha 55.0449\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2MnRhO6\n_chemical_formula_sum 'Pr4 Mn2 Rh2 O12'\n_cell_volume 253.3690\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5669 0.7290 0.7511 1\n Pr Pr1 1 0.0669 0.2710 0.7489 1\n Pr Pr2 1 0.4331 0.2710 0.2489 1\n Pr Pr3 1 0.9331 0.7290 0.2511 1\n Mn Mn4 1 0.5000 0.0000 0.0000 1\n Mn Mn5 1 0.0000 0.0000 0.5000 1\n Rh Rh6 1 0.5000 0.5000 0.5000 1\n Rh Rh7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.7970 0.2477 0.9497 1\n O O9 1 0.2970 0.7523 0.5503 1\n O O10 1 0.2012 0.3536 0.4516 1\n O O11 1 0.7012 0.6464 0.0484 1\n O O12 1 0.2030 0.7523 0.0503 1\n O O13 1 0.7030 0.2477 0.4497 1\n O O14 1 0.7988 0.6464 0.5484 1\n O O15 1 0.2988 0.3536 0.9516 1\n O O16 1 0.9674 0.8567 0.7452 1\n O O17 1 0.4674 0.1433 0.7548 1\n O O18 1 0.0326 0.1433 0.2548 1\n O O19 1 0.5326 0.8567 0.2452 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4Mn2RhO12\n_chemical_formula_sum \"Pr4 Mn2 Rh1 O12\"\n_cell_length_a 5.8969\n_cell_length_b 5.5890\n_cell_length_c 9.3798\n_cell_angle_alpha 55.0449\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.5669 0.7290 0.7511 1.0000\n Pr Pr2 1.0000 0.0669 0.2710 0.7489 1.0000\n Pr Pr3 1.0000 0.4331 0.2710 0.2489 1.0000\n Pr Pr4 1.0000 0.9331 0.7290 0.2511 1.0000\n Mn Mn1 1.0000 0.5000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.5000 1.0000\n Rh Rh1 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7970 0.2477 0.9497 1.0000\n O O2 1.0000 0.2970 0.7523 0.5503 1.0000\n O O3 1.0000 0.2012 0.3536 0.4516 1.0000\n O O4 1.0000 0.7012 0.6464 0.0484 1.0000\n O O5 1.0000 0.2030 0.7523 0.0503 1.0000\n O O6 1.0000 0.7030 0.2477 0.4497 1.0000\n O O7 1.0000 0.7988 0.6464 0.5484 1.0000\n O O8 1.0000 0.2988 0.3536 0.9516 1.0000\n O O9 1.0000 0.9674 0.8567 0.7452 1.0000\n O O10 1.0000 0.4674 0.1433 0.7548 1.0000\n O O11 1.0000 0.0326 0.1433 0.2548 1.0000\n O O12 1.0000 0.5326 0.8567 0.2452 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb3(Cr5Se8)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.9652\n_cell_length_b 11.5762\n_cell_length_c 11.7316\n_cell_angle_alpha 111.1508\n_cell_angle_beta 81.5753\n_cell_angle_gamma 117.3005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3(Cr5Se8)4\n_chemical_formula_sum 'Rb3 Cr20 Se32'\n_cell_volume 1233.8062\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.2318 0.7317 0.7319 1\n Rb Rb1 1 0.5000 0.0000 0.0000 1\n Rb Rb2 1 0.7682 0.2683 0.2681 1\n Cr Cr3 1 0.7937 0.6093 0.1293 1\n Cr Cr4 1 0.0429 0.8589 0.3786 1\n Cr Cr5 1 0.2921 0.1073 0.6272 1\n Cr Cr6 1 0.5432 0.3585 0.8781 1\n Cr Cr7 1 0.9571 0.1411 0.6214 1\n Cr Cr8 1 0.2063 0.3907 0.8707 1\n Cr Cr9 1 0.4568 0.6415 0.1219 1\n Cr Cr10 1 0.7079 0.8927 0.3728 1\n Cr Cr11 1 0.3742 0.8745 0.3758 1\n Cr Cr12 1 0.6258 0.1255 0.6242 1\n Cr Cr13 1 0.8756 0.3753 0.8743 1\n Cr Cr14 1 0.1244 0.6247 0.1257 1\n Cr Cr15 1 0.4125 0.3224 0.4862 1\n Cr Cr16 1 0.6625 0.5711 0.7356 1\n Cr Cr17 1 0.9112 0.8207 0.9852 1\n Cr Cr18 1 0.1617 0.0710 0.2358 1\n Cr Cr19 1 0.3375 0.4289 0.2644 1\n Cr Cr20 1 0.5875 0.6776 0.5138 1\n Cr Cr21 1 0.8383 0.9290 0.7642 1\n Cr Cr22 1 0.0888 0.1793 0.0148 1\n Se Se23 1 0.3439 0.5005 0.4917 1\n Se Se24 1 0.5938 0.7508 0.7418 1\n Se Se25 1 0.8443 0.0015 0.9923 1\n Se Se26 1 0.0945 0.2506 0.2420 1\n Se Se27 1 0.4062 0.2492 0.2582 1\n Se Se28 1 0.6561 0.4995 0.5083 1\n Se Se29 1 0.9055 0.7494 0.7580 1\n Se Se30 1 0.1557 0.9985 0.0077 1\n Se Se31 1 0.0684 0.3928 0.7234 1\n Se Se32 1 0.3186 0.6443 0.9736 1\n Se Se33 1 0.5701 0.8957 0.2249 1\n Se Se34 1 0.8205 0.1449 0.4754 1\n Se Se35 1 0.6814 0.3557 0.0264 1\n Se Se36 1 0.9316 0.6072 0.2766 1\n Se Se37 1 0.1795 0.8551 0.5246 1\n Se Se38 1 0.4299 0.1043 0.7751 1\n Se Se39 1 0.2655 0.6161 0.2718 1\n Se Se40 1 0.5155 0.8664 0.5219 1\n Se Se41 1 0.7656 0.1163 0.7718 1\n Se Se42 1 0.0159 0.3663 0.0216 1\n Se Se43 1 0.4845 0.1336 0.4781 1\n Se Se44 1 0.7345 0.3839 0.7282 1\n Se Se45 1 0.9841 0.6337 0.9784 1\n Se Se46 1 0.2344 0.8837 0.2282 1\n Se Se47 1 0.5953 0.6181 0.2738 1\n Se Se48 1 0.8455 0.8675 0.5238 1\n Se Se49 1 0.0956 0.1176 0.7736 1\n Se Se50 1 0.3457 0.3683 0.0241 1\n Se Se51 1 0.1545 0.1325 0.4762 1\n Se Se52 1 0.4047 0.3819 0.7262 1\n Se Se53 1 0.6543 0.6317 0.9759 1\n Se Se54 1 0.9044 0.8824 0.2264 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Cr20Se32\n_chemical_formula_sum \"Rb2 Cr20 Se32\"\n_cell_length_a 10.9652\n_cell_length_b 11.5762\n_cell_length_c 11.7316\n_cell_angle_alpha 111.1508\n_cell_angle_beta 81.5753\n_cell_angle_gamma 117.3005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.0000 0.0000 1.0000\n Rb Rb2 1.0000 0.7682 0.2683 0.2681 1.0000\n Cr Cr1 1.0000 0.7937 0.6093 0.1293 1.0000\n Cr Cr2 1.0000 0.0429 0.8589 0.3786 1.0000\n Cr Cr3 1.0000 0.2921 0.1073 0.6272 1.0000\n Cr Cr4 1.0000 0.5432 0.3585 0.8781 1.0000\n Cr Cr5 1.0000 0.9571 0.1411 0.6214 1.0000\n Cr Cr6 1.0000 0.2063 0.3907 0.8707 1.0000\n Cr Cr7 1.0000 0.4568 0.6415 0.1219 1.0000\n Cr Cr8 1.0000 0.7079 0.8927 0.3728 1.0000\n Cr Cr9 1.0000 0.3742 0.8745 0.3758 1.0000\n Cr Cr10 1.0000 0.6258 0.1255 0.6242 1.0000\n Cr Cr11 1.0000 0.8756 0.3753 0.8743 1.0000\n Cr Cr12 1.0000 0.1244 0.6247 0.1257 1.0000\n Cr Cr13 1.0000 0.4125 0.3224 0.4862 1.0000\n Cr Cr14 1.0000 0.6625 0.5711 0.7356 1.0000\n Cr Cr15 1.0000 0.9112 0.8207 0.9852 1.0000\n Cr Cr16 1.0000 0.1617 0.0710 0.2358 1.0000\n Cr Cr17 1.0000 0.3375 0.4289 0.2644 1.0000\n Cr Cr18 1.0000 0.5875 0.6776 0.5138 1.0000\n Cr Cr19 1.0000 0.8383 0.9290 0.7642 1.0000\n Cr Cr20 1.0000 0.0888 0.1793 0.0148 1.0000\n Se Se1 1.0000 0.3439 0.5005 0.4917 1.0000\n Se Se2 1.0000 0.5938 0.7508 0.7418 1.0000\n Se Se3 1.0000 0.8443 0.0015 0.9923 1.0000\n Se Se4 1.0000 0.0945 0.2506 0.2420 1.0000\n Se Se5 1.0000 0.4062 0.2492 0.2582 1.0000\n Se Se6 1.0000 0.6561 0.4995 0.5083 1.0000\n Se Se7 1.0000 0.9055 0.7494 0.7580 1.0000\n Se Se8 1.0000 0.1557 0.9985 0.0077 1.0000\n Se Se9 1.0000 0.0684 0.3928 0.7234 1.0000\n Se Se10 1.0000 0.3186 0.6443 0.9736 1.0000\n Se Se11 1.0000 0.5701 0.8957 0.2249 1.0000\n Se Se12 1.0000 0.8205 0.1449 0.4754 1.0000\n Se Se13 1.0000 0.6814 0.3557 0.0264 1.0000\n Se Se14 1.0000 0.9316 0.6072 0.2766 1.0000\n Se Se15 1.0000 0.1795 0.8551 0.5246 1.0000\n Se Se16 1.0000 0.4299 0.1043 0.7751 1.0000\n Se Se17 1.0000 0.2655 0.6161 0.2718 1.0000\n Se Se18 1.0000 0.5155 0.8664 0.5219 1.0000\n Se Se19 1.0000 0.7656 0.1163 0.7718 1.0000\n Se Se20 1.0000 0.0159 0.3663 0.0216 1.0000\n Se Se21 1.0000 0.4845 0.1336 0.4781 1.0000\n Se Se22 1.0000 0.7345 0.3839 0.7282 1.0000\n Se Se23 1.0000 0.9841 0.6337 0.9784 1.0000\n Se Se24 1.0000 0.2344 0.8837 0.2282 1.0000\n Se Se25 1.0000 0.5953 0.6181 0.2738 1.0000\n Se Se26 1.0000 0.8455 0.8675 0.5238 1.0000\n Se Se27 1.0000 0.0956 0.1176 0.7736 1.0000\n Se Se28 1.0000 0.3457 0.3683 0.0241 1.0000\n Se Se29 1.0000 0.1545 0.1325 0.4762 1.0000\n Se Se30 1.0000 0.4047 0.3819 0.7262 1.0000\n Se Se31 1.0000 0.6543 0.6317 0.9759 1.0000\n Se Se32 1.0000 0.9044 0.8824 0.2264 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr2Fe20Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4043\n_cell_length_b 7.8495\n_cell_length_c 7.8235\n_cell_angle_alpha 100.5057\n_cell_angle_beta 114.3005\n_cell_angle_gamma 65.6067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Fe20Si2C\n_chemical_formula_sum 'Pr2 Fe20 Si2 C1'\n_cell_volume 326.4120\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.3742 0.7511 0.2541 1\n Pr Pr1 1 0.6258 0.2489 0.7459 1\n Fe Fe2 1 0.1774 0.5829 0.8253 1\n Fe Fe3 1 0.4344 0.3235 0.0807 1\n Fe Fe4 1 0.2698 0.4196 0.3315 1\n Fe Fe5 1 0.8562 0.8327 0.9177 1\n Fe Fe6 1 0.1909 0.1676 0.4214 1\n Fe Fe7 1 0.4375 0.9195 0.6711 1\n Fe Fe8 1 0.2579 0.6760 0.5774 1\n Fe Fe9 1 0.8572 0.0786 0.1747 1\n Fe Fe10 1 0.8226 0.4171 0.1747 1\n Fe Fe11 1 0.5656 0.6765 0.9193 1\n Fe Fe12 1 0.7302 0.5804 0.6685 1\n Fe Fe13 1 0.1438 0.1673 0.0823 1\n Fe Fe14 1 0.8091 0.8324 0.5786 1\n Fe Fe15 1 0.5625 0.0805 0.3289 1\n Fe Fe16 1 0.7421 0.3240 0.4226 1\n Fe Fe17 1 0.1428 0.9214 0.8253 1\n Fe Fe18 1 0.1231 0.2481 0.7488 1\n Fe Fe19 1 0.8769 0.7519 0.2512 1\n Fe Fe20 1 0.0000 0.5000 0.0000 1\n Fe Fe21 1 0.0000 0.5000 0.5000 1\n Si Si22 1 0.5000 0.0000 0.0000 1\n Si Si23 1 0.0000 0.0000 0.5000 1\n C C24 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pr2Fe20SiC\n_chemical_formula_sum \"Pr2 Fe20 Si1 C1\"\n_cell_length_a 6.4043\n_cell_length_b 7.8495\n_cell_length_c 7.8235\n_cell_angle_alpha 100.5057\n_cell_angle_beta 114.3005\n_cell_angle_gamma 65.6067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.3742 0.7511 0.2541 1.0000\n Pr Pr2 1.0000 0.6258 0.2489 0.7459 1.0000\n Fe Fe1 1.0000 0.1774 0.5829 0.8253 1.0000\n Fe Fe2 1.0000 0.4344 0.3235 0.0807 1.0000\n Fe Fe3 1.0000 0.2698 0.4196 0.3315 1.0000\n Fe Fe4 1.0000 0.8562 0.8327 0.9177 1.0000\n Fe Fe5 1.0000 0.1909 0.1676 0.4214 1.0000\n Fe Fe6 1.0000 0.4375 0.9195 0.6711 1.0000\n Fe Fe7 1.0000 0.2579 0.6760 0.5774 1.0000\n Fe Fe8 1.0000 0.8572 0.0786 0.1747 1.0000\n Fe Fe9 1.0000 0.8226 0.4171 0.1747 1.0000\n Fe Fe10 1.0000 0.5656 0.6765 0.9193 1.0000\n Fe Fe11 1.0000 0.7302 0.5804 0.6685 1.0000\n Fe Fe12 1.0000 0.1438 0.1673 0.0823 1.0000\n Fe Fe13 1.0000 0.8091 0.8324 0.5786 1.0000\n Fe Fe14 1.0000 0.5625 0.0805 0.3289 1.0000\n Fe Fe15 1.0000 0.7421 0.3240 0.4226 1.0000\n Fe Fe16 1.0000 0.1428 0.9214 0.8253 1.0000\n Fe Fe17 1.0000 0.1231 0.2481 0.7488 1.0000\n Fe Fe18 1.0000 0.8769 0.7519 0.2512 1.0000\n Fe Fe19 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe20 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.5000 0.0000 0.0000 1.0000\n C C1 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd4Zn3Au5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6197\n_cell_length_b 7.1651\n_cell_length_c 7.9787\n_cell_angle_alpha 89.6612\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd4Zn3Au5\n_chemical_formula_sum 'Nd4 Zn3 Au5'\n_cell_volume 264.0935\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.5000 0.5044 0.7880 1\n Nd Nd1 1 0.5000 0.0017 0.7175 1\n Nd Nd2 1 0.0000 0.4899 0.2128 1\n Nd Nd3 1 0.0000 0.9941 0.2814 1\n Zn Zn4 1 0.5000 0.6950 0.4196 1\n Zn Zn5 1 0.0000 0.7987 0.9191 1\n Zn Zn6 1 0.0000 0.3109 0.5759 1\n Au Au7 1 0.5000 0.7727 0.0878 1\n Au Au8 1 0.5000 0.2883 0.4303 1\n Au Au9 1 -0.0000 0.2161 0.8930 1\n Au Au10 1 -0.0000 0.7186 0.5868 1\n Au Au11 1 0.5000 0.2097 0.0875 1\n", + "output": "data_image0\n_chemical_formula_structural Nd4Zn3Au4\n_chemical_formula_sum \"Nd4 Zn3 Au4\"\n_cell_length_a 4.6197\n_cell_length_b 7.1651\n_cell_length_c 7.9787\n_cell_angle_alpha 89.6612\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.5000 0.5044 0.7880 1.0000\n Nd Nd2 1.0000 0.5000 0.0017 0.7175 1.0000\n Nd Nd3 1.0000 0.0000 0.4899 0.2128 1.0000\n Nd Nd4 1.0000 0.0000 0.9941 0.2814 1.0000\n Zn Zn1 1.0000 0.5000 0.6950 0.4196 1.0000\n Zn Zn2 1.0000 0.0000 0.7987 0.9191 1.0000\n Zn Zn3 1.0000 0.0000 0.3109 0.5759 1.0000\n Au Au1 1.0000 0.5000 0.2883 0.4303 1.0000\n Au Au2 1.0000 0.0000 0.2161 0.8930 1.0000\n Au Au3 1.0000 0.0000 0.7186 0.5868 1.0000\n Au Au4 1.0000 0.5000 0.2097 0.0875 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd2(CoCu)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0656\n_cell_length_b 5.0812\n_cell_length_c 8.6659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2(CoCu)5\n_chemical_formula_sum 'Nd2 Co5 Cu5'\n_cell_volume 179.0228\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0000 0.5000 0.0000 1\n Nd Nd1 1 0.0000 0.0000 0.5000 1\n Co Co2 1 0.0000 0.5000 0.3455 1\n Co Co3 1 0.0000 0.0000 0.8357 1\n Co Co4 1 0.0000 0.0000 0.1643 1\n Co Co5 1 0.0000 0.5000 0.6545 1\n Co Co6 1 0.5000 0.5000 0.5000 1\n Cu Cu7 1 0.5000 0.0000 0.0000 1\n Cu Cu8 1 0.5000 0.7502 0.2514 1\n Cu Cu9 1 0.5000 0.2498 0.7486 1\n Cu Cu10 1 0.5000 0.2498 0.2514 1\n Cu Cu11 1 0.5000 0.7502 0.7486 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Co4Cu5\n_chemical_formula_sum \"Nd2 Co4 Cu5\"\n_cell_length_a 4.0656\n_cell_length_b 5.0812\n_cell_length_c 8.6659\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0000 0.5000 0.0000 1.0000\n Nd Nd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.8357 1.0000\n Co Co2 1.0000 0.0000 0.0000 0.1643 1.0000\n Co Co3 1.0000 0.0000 0.5000 0.6545 1.0000\n Co Co4 1.0000 0.5000 0.5000 0.5000 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.7502 0.2514 1.0000\n Cu Cu3 1.0000 0.5000 0.2498 0.7486 1.0000\n Cu Cu4 1.0000 0.5000 0.2498 0.2514 1.0000\n Cu Cu5 1.0000 0.5000 0.7502 0.7486 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nb6CdS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7115\n_cell_length_b 9.7115\n_cell_length_c 3.3803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb6CdS8\n_chemical_formula_sum 'Nb6 Cd1 S8'\n_cell_volume 276.0960\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1137 0.6274 0.2499 1\n Nb Nb1 1 0.5137 0.8863 0.2499 1\n Nb Nb2 1 0.3725 0.4863 0.2499 1\n Nb Nb3 1 0.8863 0.3725 0.7501 1\n Nb Nb4 1 0.4863 0.1137 0.7501 1\n Nb Nb5 1 0.6274 0.5137 0.7501 1\n Cd Cd6 1 0.0000 0.0000 0.5000 1\n S S7 1 0.6667 0.3333 0.2499 1\n S S8 1 0.3333 0.6667 0.7501 1\n S S9 1 0.2873 0.9434 0.2503 1\n S S10 1 0.6561 0.7127 0.2503 1\n S S11 1 0.0566 0.3439 0.2503 1\n S S12 1 0.7127 0.0566 0.7497 1\n S S13 1 0.3439 0.2873 0.7497 1\n S S14 1 0.9434 0.6561 0.7497 1\n", + "output": "data_image0\n_chemical_formula_structural Nb6CdS7\n_chemical_formula_sum \"Nb6 Cd1 S7\"\n_cell_length_a 9.7115\n_cell_length_b 9.7115\n_cell_length_c 3.3803\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.1137 0.6274 0.2499 1.0000\n Nb Nb2 1.0000 0.5137 0.8863 0.2499 1.0000\n Nb Nb3 1.0000 0.3725 0.4863 0.2499 1.0000\n Nb Nb4 1.0000 0.8863 0.3725 0.7501 1.0000\n Nb Nb5 1.0000 0.4863 0.1137 0.7501 1.0000\n Nb Nb6 1.0000 0.6274 0.5137 0.7501 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.5000 1.0000\n S S1 1.0000 0.6667 0.3333 0.2499 1.0000\n S S2 1.0000 0.3333 0.6667 0.7501 1.0000\n S S3 1.0000 0.2873 0.9434 0.2503 1.0000\n S S4 1.0000 0.0566 0.3439 0.2503 1.0000\n S S5 1.0000 0.7127 0.0566 0.7497 1.0000\n S S6 1.0000 0.3439 0.2873 0.7497 1.0000\n S S7 1.0000 0.9434 0.6561 0.7497 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ni2N11Cl8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2684\n_cell_length_b 8.3267\n_cell_length_c 9.4844\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2N11Cl8\n_chemical_formula_sum 'Ni2 N11 Cl8'\n_cell_volume 495.0367\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 0.0000 0.0000 1\n Ni Ni1 1 0.5000 0.5000 0.5000 1\n N N2 1 0.0000 0.7727 0.0000 1\n N N3 1 0.5000 0.2709 0.5000 1\n N N4 1 0.5000 0.7291 0.5000 1\n N N5 1 0.0000 0.2273 0.0000 1\n N N6 1 0.5000 0.6423 0.0000 1\n N N7 1 0.0000 0.1428 0.5000 1\n N N8 1 0.0000 0.8572 0.5000 1\n N N9 1 0.5000 0.3577 0.0000 1\n N N10 1 0.5000 0.0000 0.0000 1\n N N11 1 0.5000 0.5000 0.0000 1\n N N12 1 0.0000 0.0000 0.5000 1\n Cl Cl13 1 0.2602 0.5000 0.6692 1\n Cl Cl14 1 0.7356 0.0000 0.1629 1\n Cl Cl15 1 0.2644 0.0000 0.8371 1\n Cl Cl16 1 0.7398 0.5000 0.3308 1\n Cl Cl17 1 0.7398 0.5000 0.6692 1\n Cl Cl18 1 0.2644 0.0000 0.1629 1\n Cl Cl19 1 0.7356 0.0000 0.8371 1\n Cl Cl20 1 0.2602 0.5000 0.3308 1\n", + "output": "data_image0\n_chemical_formula_structural Ni2N10Cl8\n_chemical_formula_sum \"Ni2 N10 Cl8\"\n_cell_length_a 6.2684\n_cell_length_b 8.3267\n_cell_length_c 9.4844\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n N N1 1.0000 0.0000 0.7727 0.0000 1.0000\n N N2 1.0000 0.5000 0.2709 0.5000 1.0000\n N N3 1.0000 0.5000 0.7291 0.5000 1.0000\n N N4 1.0000 0.0000 0.2273 0.0000 1.0000\n N N5 1.0000 0.5000 0.6423 0.0000 1.0000\n N N6 1.0000 0.0000 0.8572 0.5000 1.0000\n N N7 1.0000 0.5000 0.3577 0.0000 1.0000\n N N8 1.0000 0.5000 0.0000 0.0000 1.0000\n N N9 1.0000 0.5000 0.5000 0.0000 1.0000\n N N10 1.0000 0.0000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.2602 0.5000 0.6692 1.0000\n Cl Cl2 1.0000 0.7356 0.0000 0.1629 1.0000\n Cl Cl3 1.0000 0.2644 0.0000 0.8371 1.0000\n Cl Cl4 1.0000 0.7398 0.5000 0.3308 1.0000\n Cl Cl5 1.0000 0.7398 0.5000 0.6692 1.0000\n Cl Cl6 1.0000 0.2644 0.0000 0.1629 1.0000\n Cl Cl7 1.0000 0.7356 0.0000 0.8371 1.0000\n Cl Cl8 1.0000 0.2602 0.5000 0.3308 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nb3IrS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7036\n_cell_length_b 6.7036\n_cell_length_c 8.5375\n_cell_angle_alpha 53.9803\n_cell_angle_beta 53.9803\n_cell_angle_gamma 60.0152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3IrS8\n_chemical_formula_sum 'Nb3 Ir1 S8'\n_cell_volume 243.9322\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.5000 0.5000 0.0000 1\n Nb Nb1 1 0.5000 0.0000 0.0000 1\n Nb Nb2 1 0.0000 0.5000 0.0000 1\n Ir Ir3 1 0.0000 0.0000 0.0000 1\n S S4 1 0.0389 0.0389 0.2468 1\n S S5 1 0.5430 0.5430 0.2478 1\n S S6 1 0.5527 0.0393 0.2461 1\n S S7 1 0.0393 0.5527 0.2461 1\n S S8 1 0.4473 0.9607 0.7539 1\n S S9 1 0.9607 0.4473 0.7539 1\n S S10 1 0.9611 0.9611 0.7532 1\n S S11 1 0.4570 0.4570 0.7522 1\n", + "output": "data_image0\n_chemical_formula_structural Nb2IrS8\n_chemical_formula_sum \"Nb2 Ir1 S8\"\n_cell_length_a 6.7036\n_cell_length_b 6.7036\n_cell_length_c 8.5375\n_cell_angle_alpha 53.9803\n_cell_angle_beta 53.9803\n_cell_angle_gamma 60.0152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ir Ir1 1.0000 0.0000 0.0000 0.0000 1.0000\n S S1 1.0000 0.0389 0.0389 0.2468 1.0000\n S S2 1.0000 0.5430 0.5430 0.2478 1.0000\n S S3 1.0000 0.5527 0.0393 0.2461 1.0000\n S S4 1.0000 0.0393 0.5527 0.2461 1.0000\n S S5 1.0000 0.4473 0.9607 0.7539 1.0000\n S S6 1.0000 0.9607 0.4473 0.7539 1.0000\n S S7 1.0000 0.9611 0.9611 0.7532 1.0000\n S S8 1.0000 0.4570 0.4570 0.7522 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaYIrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3969\n_cell_length_b 9.3969\n_cell_length_c 3.2572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.3852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaYIrO4\n_chemical_formula_sum 'Na3 Y3 Ir3 O12'\n_cell_volume 253.0361\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9815 0.9815 0.0000 1\n Na Na1 1 0.6982 0.0001 0.5000 1\n Na Na2 1 0.0001 0.6982 0.5000 1\n Y Y3 1 0.6855 0.3418 0.5000 1\n Y Y4 1 0.3418 0.6855 0.5000 1\n Y Y5 1 0.2986 0.2986 0.5000 1\n Ir Ir6 1 0.6680 0.6680 0.0000 1\n Ir Ir7 1 0.3263 0.0025 0.0000 1\n Ir Ir8 1 0.0025 0.3263 0.0000 1\n O O9 1 0.5356 0.7849 0.0000 1\n O O10 1 0.2157 0.7585 0.0000 1\n O O11 1 0.2561 0.4507 0.0000 1\n O O12 1 0.7849 0.5356 0.0000 1\n O O13 1 0.7585 0.2157 0.0000 1\n O O14 1 0.4507 0.2561 0.0000 1\n O O15 1 0.5389 0.5389 0.5000 1\n O O16 1 0.4531 0.9990 0.5000 1\n O O17 1 0.9990 0.4531 0.5000 1\n O O18 1 0.7983 0.7983 0.5000 1\n O O19 1 0.1934 0.0134 0.5000 1\n O O20 1 0.0134 0.1934 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Na3Y3Ir3O11\n_chemical_formula_sum \"Na3 Y3 Ir3 O11\"\n_cell_length_a 9.3969\n_cell_length_b 9.3969\n_cell_length_c 3.2572\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.3852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9815 0.9815 0.0000 1.0000\n Na Na2 1.0000 0.6982 0.0001 0.5000 1.0000\n Na Na3 1.0000 0.0001 0.6982 0.5000 1.0000\n Y Y1 1.0000 0.6855 0.3418 0.5000 1.0000\n Y Y2 1.0000 0.3418 0.6855 0.5000 1.0000\n Y Y3 1.0000 0.2986 0.2986 0.5000 1.0000\n Ir Ir1 1.0000 0.6680 0.6680 0.0000 1.0000\n Ir Ir2 1.0000 0.3263 0.0025 0.0000 1.0000\n Ir Ir3 1.0000 0.0025 0.3263 0.0000 1.0000\n O O1 1.0000 0.5356 0.7849 0.0000 1.0000\n O O2 1.0000 0.2157 0.7585 0.0000 1.0000\n O O3 1.0000 0.2561 0.4507 0.0000 1.0000\n O O4 1.0000 0.7849 0.5356 0.0000 1.0000\n O O5 1.0000 0.7585 0.2157 0.0000 1.0000\n O O6 1.0000 0.4507 0.2561 0.0000 1.0000\n O O7 1.0000 0.5389 0.5389 0.5000 1.0000\n O O8 1.0000 0.4531 0.9990 0.5000 1.0000\n O O9 1.0000 0.9990 0.4531 0.5000 1.0000\n O O10 1.0000 0.1934 0.0134 0.5000 1.0000\n O O11 1.0000 0.0134 0.1934 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na4Ca2SiP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1533\n_cell_length_b 9.1533\n_cell_length_c 6.9856\n_cell_angle_alpha 88.9690\n_cell_angle_beta 88.9690\n_cell_angle_gamma 119.5929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Ca2SiP4\n_chemical_formula_sum 'Na8 Ca4 Si2 P8'\n_cell_volume 508.6016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4735 0.9437 0.3892 1\n Na Na1 1 0.9437 0.4735 0.8892 1\n Na Na2 1 0.8623 0.7194 0.1876 1\n Na Na3 1 0.2875 0.1357 0.2184 1\n Na Na4 1 0.8496 0.1392 0.2047 1\n Na Na5 1 0.1357 0.2875 0.7184 1\n Na Na6 1 0.7194 0.8623 0.6876 1\n Na Na7 1 0.1392 0.8496 0.7047 1\n Ca Ca8 1 0.0525 0.5284 0.3882 1\n Ca Ca9 1 0.4794 0.5305 0.3861 1\n Ca Ca10 1 0.5284 0.0525 0.8882 1\n Ca Ca11 1 0.5305 0.4794 0.8861 1\n Si Si12 1 0.6627 0.3295 0.5004 1\n Si Si13 1 0.3295 0.6627 0.0004 1\n P P14 1 0.6601 0.3358 0.1718 1\n P P15 1 0.3358 0.6601 0.6718 1\n P P16 1 0.2028 0.3932 0.1238 1\n P P17 1 0.6061 0.8007 0.0899 1\n P P18 1 0.2015 0.8061 0.1038 1\n P P19 1 0.8007 0.6061 0.5899 1\n P P20 1 0.3932 0.2028 0.6238 1\n P P21 1 0.8061 0.2015 0.6038 1\n", + "output": "data_image0\n_chemical_formula_structural Na7Ca4Si2P8\n_chemical_formula_sum \"Na7 Ca4 Si2 P8\"\n_cell_length_a 9.1533\n_cell_length_b 9.1533\n_cell_length_c 6.9856\n_cell_angle_alpha 88.9690\n_cell_angle_beta 88.9690\n_cell_angle_gamma 119.5929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4735 0.9437 0.3892 1.0000\n Na Na2 1.0000 0.9437 0.4735 0.8892 1.0000\n Na Na3 1.0000 0.8623 0.7194 0.1876 1.0000\n Na Na4 1.0000 0.2875 0.1357 0.2184 1.0000\n Na Na5 1.0000 0.8496 0.1392 0.2047 1.0000\n Na Na6 1.0000 0.1357 0.2875 0.7184 1.0000\n Na Na7 1.0000 0.7194 0.8623 0.6876 1.0000\n Ca Ca1 1.0000 0.0525 0.5284 0.3882 1.0000\n Ca Ca2 1.0000 0.4794 0.5305 0.3861 1.0000\n Ca Ca3 1.0000 0.5284 0.0525 0.8882 1.0000\n Ca Ca4 1.0000 0.5305 0.4794 0.8861 1.0000\n Si Si1 1.0000 0.6627 0.3295 0.5004 1.0000\n Si Si2 1.0000 0.3295 0.6627 0.0004 1.0000\n P P1 1.0000 0.6601 0.3358 0.1718 1.0000\n P P2 1.0000 0.3358 0.6601 0.6718 1.0000\n P P3 1.0000 0.2028 0.3932 0.1238 1.0000\n P P4 1.0000 0.6061 0.8007 0.0899 1.0000\n P P5 1.0000 0.2015 0.8061 0.1038 1.0000\n P P6 1.0000 0.8007 0.6061 0.5899 1.0000\n P P7 1.0000 0.3932 0.2028 0.6238 1.0000\n P P8 1.0000 0.8061 0.2015 0.6038 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3EuTi2Nb2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5031\n_cell_length_b 5.5864\n_cell_length_c 7.8304\n_cell_angle_alpha 89.9389\n_cell_angle_beta 89.9555\n_cell_angle_gamma 89.7689\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3EuTi2Nb2O12\n_chemical_formula_sum 'Na3 Eu1 Ti2 Nb2 O12'\n_cell_volume 240.7227\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4966 0.5156 0.7485 1\n Na Na1 1 0.0028 0.0133 0.7495 1\n Na Na2 1 0.5070 0.4696 0.2500 1\n Eu Eu3 1 0.9978 0.9574 0.2500 1\n Ti Ti4 1 0.4974 0.9836 0.0075 1\n Ti Ti5 1 0.0081 0.4819 0.4938 1\n Nb Nb6 1 0.5004 0.9901 0.5120 1\n Nb Nb7 1 0.0034 0.4839 0.9869 1\n O O8 1 0.2084 0.8008 0.9809 1\n O O9 1 0.2820 0.2942 0.5329 1\n O O10 1 0.7927 0.2175 0.4592 1\n O O11 1 0.7183 0.7333 0.0453 1\n O O12 1 0.7895 0.2144 0.0414 1\n O O13 1 0.7222 0.7306 0.4554 1\n O O14 1 0.2055 0.7964 0.5214 1\n O O15 1 0.2883 0.2906 0.9647 1\n O O16 1 0.5617 0.9853 0.7544 1\n O O17 1 0.9287 0.4979 0.7463 1\n O O18 1 0.4239 0.0253 0.2470 1\n O O19 1 0.0651 0.5184 0.2529 1\n", + "output": "data_image0\n_chemical_formula_structural Na3EuTi2Nb2O11\n_chemical_formula_sum \"Na3 Eu1 Ti2 Nb2 O11\"\n_cell_length_a 5.5031\n_cell_length_b 5.5864\n_cell_length_c 7.8304\n_cell_angle_alpha 89.9389\n_cell_angle_beta 89.9555\n_cell_angle_gamma 89.7689\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4966 0.5156 0.7485 1.0000\n Na Na2 1.0000 0.0028 0.0133 0.7495 1.0000\n Na Na3 1.0000 0.5070 0.4696 0.2500 1.0000\n Eu Eu1 1.0000 0.9978 0.9574 0.2500 1.0000\n Ti Ti1 1.0000 0.4974 0.9836 0.0075 1.0000\n Ti Ti2 1.0000 0.0081 0.4819 0.4938 1.0000\n Nb Nb1 1.0000 0.5004 0.9901 0.5120 1.0000\n Nb Nb2 1.0000 0.0034 0.4839 0.9869 1.0000\n O O1 1.0000 0.2084 0.8008 0.9809 1.0000\n O O2 1.0000 0.2820 0.2942 0.5329 1.0000\n O O3 1.0000 0.7927 0.2175 0.4592 1.0000\n O O4 1.0000 0.7183 0.7333 0.0453 1.0000\n O O5 1.0000 0.7895 0.2144 0.0414 1.0000\n O O6 1.0000 0.7222 0.7306 0.4554 1.0000\n O O7 1.0000 0.2055 0.7964 0.5214 1.0000\n O O8 1.0000 0.5617 0.9853 0.7544 1.0000\n O O9 1.0000 0.9287 0.4979 0.7463 1.0000\n O O10 1.0000 0.4239 0.0253 0.2470 1.0000\n O O11 1.0000 0.0651 0.5184 0.2529 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn3Cr2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1290\n_cell_length_b 6.1290\n_cell_length_c 5.8933\n_cell_angle_alpha 90.0000\n_cell_angle_beta 58.6679\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3Cr2O8\n_chemical_formula_sum 'Mn3 Cr2 O8'\n_cell_volume 153.3101\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.2500 0.3750 0.3750 1\n Mn Mn1 1 0.2500 0.8750 0.3750 1\n Mn Mn2 1 0.7500 0.3750 0.3750 1\n Cr Cr3 1 0.5075 0.7537 0.7388 1\n Cr Cr4 1 0.9925 0.9963 0.0112 1\n O O5 1 0.2518 0.1259 0.6223 1\n O O6 1 0.7470 0.1137 0.1393 1\n O O7 1 0.7470 0.6333 0.1393 1\n O O8 1 0.2274 0.1137 0.1393 1\n O O9 1 0.2482 0.6241 0.1277 1\n O O10 1 0.7530 0.6363 0.6107 1\n O O11 1 0.7530 0.1167 0.6107 1\n O O12 1 0.2726 0.6363 0.6107 1\n", + "output": "data_image0\n_chemical_formula_structural Mn3CrO8\n_chemical_formula_sum \"Mn3 Cr1 O8\"\n_cell_length_a 6.1290\n_cell_length_b 6.1290\n_cell_length_c 5.8933\n_cell_angle_alpha 90.0000\n_cell_angle_beta 58.6679\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.2500 0.3750 0.3750 1.0000\n Mn Mn2 1.0000 0.2500 0.8750 0.3750 1.0000\n Mn Mn3 1.0000 0.7500 0.3750 0.3750 1.0000\n Cr Cr1 1.0000 0.5075 0.7537 0.7388 1.0000\n O O1 1.0000 0.2518 0.1259 0.6223 1.0000\n O O2 1.0000 0.7470 0.1137 0.1393 1.0000\n O O3 1.0000 0.7470 0.6333 0.1393 1.0000\n O O4 1.0000 0.2274 0.1137 0.1393 1.0000\n O O5 1.0000 0.2482 0.6241 0.1277 1.0000\n O O6 1.0000 0.7530 0.6363 0.6107 1.0000\n O O7 1.0000 0.7530 0.1167 0.6107 1.0000\n O O8 1.0000 0.2726 0.6363 0.6107 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn3(Al2Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5394\n_cell_length_b 4.5394\n_cell_length_c 12.9620\n_cell_angle_alpha 85.0630\n_cell_angle_beta 85.0630\n_cell_angle_gamma 119.6495\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(Al2Si)2\n_chemical_formula_sum 'Mn6 Al8 Si4'\n_cell_volume 228.6998\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1245 0.3755 0.2500 1\n Mn Mn1 1 0.4592 0.7094 0.5833 1\n Mn Mn2 1 0.7906 0.0408 0.9167 1\n Mn Mn3 1 0.2020 0.9503 0.0884 1\n Mn Mn4 1 0.5497 0.2980 0.4116 1\n Mn Mn5 1 0.8775 0.6225 0.7500 1\n Al Al6 1 0.1308 0.0395 0.5816 1\n Al Al7 1 0.4605 0.3692 0.9184 1\n Al Al8 1 0.8785 0.2897 0.0825 1\n Al Al9 1 0.2103 0.6215 0.4175 1\n Al Al10 1 0.5440 0.9560 0.7500 1\n Al Al11 1 0.5373 0.6292 0.0858 1\n Al Al12 1 0.8708 0.9627 0.4142 1\n Al Al13 1 0.2051 0.2949 0.7500 1\n Si Si14 1 0.4552 0.0448 0.2500 1\n Si Si15 1 0.7861 0.3792 0.5826 1\n Si Si16 1 0.1208 0.7139 0.9174 1\n Si Si17 1 0.7971 0.7029 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Mn6Al8Si3\n_chemical_formula_sum \"Mn6 Al8 Si3\"\n_cell_length_a 4.5394\n_cell_length_b 4.5394\n_cell_length_c 12.9620\n_cell_angle_alpha 85.0630\n_cell_angle_beta 85.0630\n_cell_angle_gamma 119.6495\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1245 0.3755 0.2500 1.0000\n Mn Mn2 1.0000 0.4592 0.7094 0.5833 1.0000\n Mn Mn3 1.0000 0.7906 0.0408 0.9167 1.0000\n Mn Mn4 1.0000 0.2020 0.9503 0.0884 1.0000\n Mn Mn5 1.0000 0.5497 0.2980 0.4116 1.0000\n Mn Mn6 1.0000 0.8775 0.6225 0.7500 1.0000\n Al Al1 1.0000 0.1308 0.0395 0.5816 1.0000\n Al Al2 1.0000 0.4605 0.3692 0.9184 1.0000\n Al Al3 1.0000 0.8785 0.2897 0.0825 1.0000\n Al Al4 1.0000 0.2103 0.6215 0.4175 1.0000\n Al Al5 1.0000 0.5440 0.9560 0.7500 1.0000\n Al Al6 1.0000 0.5373 0.6292 0.0858 1.0000\n Al Al7 1.0000 0.8708 0.9626 0.4142 1.0000\n Al Al8 1.0000 0.2051 0.2949 0.7500 1.0000\n Si Si1 1.0000 0.4552 0.0448 0.2500 1.0000\n Si Si2 1.0000 0.7861 0.3792 0.5826 1.0000\n Si Si3 1.0000 0.1208 0.7139 0.9174 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2108\n_cell_length_b 6.7780\n_cell_length_c 4.2142\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 71.9142\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe2O3\n_chemical_formula_sum 'Mg2 Fe4 O6'\n_cell_volume 114.3321\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 1.0000 0.0000 0.0000 1\n Mg Mg1 1 0.5000 0.0000 0.5000 1\n Fe Fe2 1 0.8262 0.3477 0.5000 1\n Fe Fe3 1 0.6738 0.6522 -0.0000 1\n Fe Fe4 1 0.3262 0.3477 0.0000 1\n Fe Fe5 1 0.1738 0.6522 0.5000 1\n O O6 1 0.5000 0.0000 0.0000 1\n O O7 1 -0.0000 0.0000 0.5000 1\n O O8 1 0.8390 0.3223 0.0000 1\n O O9 1 0.3390 0.3222 0.5000 1\n O O10 1 0.1611 0.6777 1.0000 1\n O O11 1 0.6611 0.6777 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe4O6\n_chemical_formula_sum \"Mg1 Fe4 O6\"\n_cell_length_a 4.2108\n_cell_length_b 6.7780\n_cell_length_c 4.2142\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 71.9142\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 1.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.8262 0.3477 0.5000 1.0000\n Fe Fe2 1.0000 0.6738 0.6522 1.0000 1.0000\n Fe Fe3 1.0000 0.3262 0.3477 0.0000 1.0000\n Fe Fe4 1.0000 0.1738 0.6522 0.5000 1.0000\n O O1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O2 1.0000 1.0000 0.0000 0.5000 1.0000\n O O3 1.0000 0.8390 0.3223 0.0000 1.0000\n O O4 1.0000 0.3390 0.3222 0.5000 1.0000\n O O5 1.0000 0.1611 0.6777 1.0000 1.0000\n O O6 1.0000 0.6611 0.6777 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgIn2Ga2CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3706\n_cell_length_b 5.8944\n_cell_length_c 8.6839\n_cell_angle_alpha 76.6525\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgIn2Ga2CuO8\n_chemical_formula_sum 'Mg1 In2 Ga2 Cu1 O8'\n_cell_volume 167.8693\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.7158 0.3575 1\n In In1 1 0.0000 0.9992 0.9990 1\n In In2 1 0.5000 0.5013 0.9982 1\n Ga Ga3 1 0.0000 0.7886 0.6419 1\n Ga Ga4 1 0.0000 0.2055 0.3623 1\n Cu Cu5 1 0.5000 0.2865 0.6428 1\n O O6 1 0.5000 0.3602 0.3902 1\n O O7 1 0.0000 0.8796 0.3867 1\n O O8 1 0.5000 0.6457 0.6138 1\n O O9 1 0.0000 0.1173 0.6099 1\n O O10 1 0.5000 0.2114 0.8762 1\n O O11 1 0.0000 0.7067 0.8709 1\n O O12 1 0.5000 0.7898 0.1196 1\n O O13 1 0.0000 0.2924 0.1311 1\n", + "output": "data_image0\n_chemical_formula_structural MgIn2GaCuO8\n_chemical_formula_sum \"Mg1 In2 Ga1 Cu1 O8\"\n_cell_length_a 3.3706\n_cell_length_b 5.8944\n_cell_length_c 8.6839\n_cell_angle_alpha 76.6525\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.7158 0.3575 1.0000\n In In1 1.0000 0.0000 0.9992 0.9990 1.0000\n In In2 1.0000 0.5000 0.5013 0.9982 1.0000\n Ga Ga1 1.0000 0.0000 0.7886 0.6419 1.0000\n Cu Cu1 1.0000 0.5000 0.2865 0.6428 1.0000\n O O1 1.0000 0.5000 0.3602 0.3902 1.0000\n O O2 1.0000 0.0000 0.8796 0.3867 1.0000\n O O3 1.0000 0.5000 0.6457 0.6138 1.0000\n O O4 1.0000 0.0000 0.1173 0.6099 1.0000\n O O5 1.0000 0.5000 0.2114 0.8762 1.0000\n O O6 1.0000 0.0000 0.7067 0.8709 1.0000\n O O7 1.0000 0.5000 0.7898 0.1196 1.0000\n O O8 1.0000 0.0000 0.2924 0.1311 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiNd(MoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8503\n_cell_length_b 6.8503\n_cell_length_c 6.8503\n_cell_angle_alpha 134.4107\n_cell_angle_beta 134.4107\n_cell_angle_gamma 66.4473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNd(MoO4)2\n_chemical_formula_sum 'Li1 Nd1 Mo2 O8'\n_cell_volume 161.4604\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.2500 0.5000 1\n Nd Nd1 1 0.5000 0.5000 0.0000 1\n Mo Mo2 1 0.2500 0.7500 0.5000 1\n Mo Mo3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.4852 0.5944 0.4060 1\n O O5 1 0.1884 0.0792 0.5940 1\n O O6 1 0.3301 0.2351 0.3974 1\n O O7 1 0.8377 0.9327 0.6026 1\n O O8 1 0.7649 0.1623 0.0950 1\n O O9 1 0.0673 0.6699 0.9050 1\n O O10 1 0.9208 0.5148 0.1092 1\n O O11 1 0.4056 0.8116 0.8908 1\n", + "output": "data_image0\n_chemical_formula_structural LiNdMo2O7\n_chemical_formula_sum \"Li1 Nd1 Mo2 O7\"\n_cell_length_a 6.8503\n_cell_length_b 6.8503\n_cell_length_c 6.8503\n_cell_angle_alpha 134.4107\n_cell_angle_beta 134.4107\n_cell_angle_gamma 66.4473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.2500 0.5000 1.0000\n Nd Nd1 1.0000 0.5000 0.5000 0.0000 1.0000\n Mo Mo1 1.0000 0.2500 0.7500 0.5000 1.0000\n Mo Mo2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.4852 0.5944 0.4060 1.0000\n O O2 1.0000 0.1884 0.0792 0.5940 1.0000\n O O3 1.0000 0.3301 0.2351 0.3974 1.0000\n O O4 1.0000 0.7649 0.1623 0.0950 1.0000\n O O5 1.0000 0.0673 0.6699 0.9050 1.0000\n O O6 1.0000 0.9208 0.5148 0.1092 1.0000\n O O7 1.0000 0.4056 0.8116 0.8908 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1620\n_cell_length_b 5.1620\n_cell_length_c 5.3089\n_cell_angle_alpha 76.7377\n_cell_angle_beta 76.7377\n_cell_angle_gamma 116.1276\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4WO6\n_chemical_formula_sum 'Li4 W1 O6'\n_cell_volume 114.4408\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8178 0.1822 0.5000 1\n Li Li1 1 0.3449 0.6551 0.0000 1\n Li Li2 1 0.6551 0.3449 0.0000 1\n Li Li3 1 0.1822 0.8178 0.5000 1\n W W4 1 0.0000 0.0000 0.0000 1\n O O5 1 0.3898 0.0659 0.7645 1\n O O6 1 0.9341 0.6102 0.2355 1\n O O7 1 0.0659 0.3898 0.7645 1\n O O8 1 0.6102 0.9341 0.2355 1\n O O9 1 0.7869 0.7869 0.7849 1\n O O10 1 0.2131 0.2131 0.2151 1\n", + "output": "data_image0\n_chemical_formula_structural Li3WO6\n_chemical_formula_sum \"Li3 W1 O6\"\n_cell_length_a 5.1620\n_cell_length_b 5.1620\n_cell_length_c 5.3089\n_cell_angle_alpha 76.7377\n_cell_angle_beta 76.7377\n_cell_angle_gamma 116.1276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8178 0.1822 0.5000 1.0000\n Li Li2 1.0000 0.3449 0.6551 0.0000 1.0000\n Li Li3 1.0000 0.1822 0.8178 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3898 0.0659 0.7645 1.0000\n O O2 1.0000 0.9341 0.6102 0.2355 1.0000\n O O3 1.0000 0.0659 0.3898 0.7645 1.0000\n O O4 1.0000 0.6102 0.9341 0.2355 1.0000\n O O5 1.0000 0.7869 0.7869 0.7849 1.0000\n O O6 1.0000 0.2131 0.2131 0.2151 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Sc3In(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7368\n_cell_length_b 7.4845\n_cell_length_c 9.6741\n_cell_angle_alpha 102.7487\n_cell_angle_beta 101.7473\n_cell_angle_gamma 96.2766\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Sc3In(SiO3)8\n_chemical_formula_sum 'Li4 Sc3 In1 Si8 O24'\n_cell_volume 459.6818\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7477 0.2508 0.4990 1\n Li Li1 1 0.7489 0.7509 0.9993 1\n Li Li2 1 0.2521 0.7494 0.5004 1\n Li Li3 1 0.2513 0.2490 0.0013 1\n Sc Sc4 1 0.3914 0.4291 0.3209 1\n Sc Sc5 1 0.6096 0.0721 0.1809 1\n Sc Sc6 1 0.6084 0.5689 0.6781 1\n In In7 1 0.3949 0.9277 0.8222 1\n Si Si8 1 0.8852 0.9962 0.7812 1\n Si Si9 1 0.8858 0.4954 0.2818 1\n Si Si10 1 0.2858 0.1692 0.5533 1\n Si Si11 1 0.2856 0.6680 0.0549 1\n Si Si12 1 0.1140 0.0051 0.2178 1\n Si Si13 1 0.1133 0.5037 0.7181 1\n Si Si14 1 0.7131 0.8312 0.4455 1\n Si Si15 1 0.7141 0.3328 0.9458 1\n O O16 1 0.8430 0.7079 0.3426 1\n O O17 1 0.8407 0.2082 0.8417 1\n O O18 1 0.1335 0.0543 0.3955 1\n O O19 1 0.1347 0.5537 0.8961 1\n O O20 1 0.1563 0.2913 0.6573 1\n O O21 1 0.1564 0.7922 0.1575 1\n O O22 1 0.8655 0.9469 0.6034 1\n O O23 1 0.8659 0.4476 0.1039 1\n O O24 1 0.1155 0.9928 0.8684 1\n O O25 1 0.1198 0.4887 0.3619 1\n O O26 1 0.3757 0.0121 0.6269 1\n O O27 1 0.3730 0.5144 0.1346 1\n O O28 1 0.8796 0.0111 0.1379 1\n O O29 1 0.8798 0.5109 0.6377 1\n O O30 1 0.6269 0.9853 0.3656 1\n O O31 1 0.6269 0.4862 0.8653 1\n O O32 1 0.7070 0.8456 0.8094 1\n O O33 1 0.7051 0.3477 0.3097 1\n O O34 1 0.4615 0.3201 0.5233 1\n O O35 1 0.4642 0.8177 0.0265 1\n O O36 1 0.2957 0.1526 0.1908 1\n O O37 1 0.2944 0.6471 0.6865 1\n O O38 1 0.5383 0.6804 0.4760 1\n O O39 1 0.5393 0.1860 0.9806 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Sc3InSi7O24\n_chemical_formula_sum \"Li4 Sc3 In1 Si7 O24\"\n_cell_length_a 6.7368\n_cell_length_b 7.4845\n_cell_length_c 9.6741\n_cell_angle_alpha 102.7487\n_cell_angle_beta 101.7473\n_cell_angle_gamma 96.2766\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7477 0.2508 0.4990 1.0000\n Li Li2 1.0000 0.7489 0.7509 0.9993 1.0000\n Li Li3 1.0000 0.2521 0.7494 0.5004 1.0000\n Li Li4 1.0000 0.2513 0.2490 0.0013 1.0000\n Sc Sc1 1.0000 0.3914 0.4291 0.3209 1.0000\n Sc Sc2 1.0000 0.6096 0.0721 0.1809 1.0000\n Sc Sc3 1.0000 0.6084 0.5689 0.6781 1.0000\n In In1 1.0000 0.3949 0.9277 0.8222 1.0000\n Si Si1 1.0000 0.8852 0.9962 0.7812 1.0000\n Si Si2 1.0000 0.8858 0.4954 0.2818 1.0000\n Si Si3 1.0000 0.2858 0.1692 0.5533 1.0000\n Si Si4 1.0000 0.2856 0.6680 0.0549 1.0000\n Si Si5 1.0000 0.1133 0.5037 0.7181 1.0000\n Si Si6 1.0000 0.7131 0.8312 0.4455 1.0000\n Si Si7 1.0000 0.7141 0.3328 0.9458 1.0000\n O O1 1.0000 0.8430 0.7079 0.3426 1.0000\n O O2 1.0000 0.8407 0.2082 0.8417 1.0000\n O O3 1.0000 0.1335 0.0543 0.3955 1.0000\n O O4 1.0000 0.1347 0.5537 0.8961 1.0000\n O O5 1.0000 0.1563 0.2913 0.6573 1.0000\n O O6 1.0000 0.1564 0.7922 0.1575 1.0000\n O O7 1.0000 0.8655 0.9469 0.6034 1.0000\n O O8 1.0000 0.8659 0.4476 0.1039 1.0000\n O O9 1.0000 0.1155 0.9928 0.8684 1.0000\n O O10 1.0000 0.1198 0.4887 0.3619 1.0000\n O O11 1.0000 0.3757 0.0121 0.6269 1.0000\n O O12 1.0000 0.3730 0.5144 0.1346 1.0000\n O O13 1.0000 0.8796 0.0111 0.1379 1.0000\n O O14 1.0000 0.8798 0.5109 0.6377 1.0000\n O O15 1.0000 0.6269 0.9853 0.3656 1.0000\n O O16 1.0000 0.6269 0.4862 0.8653 1.0000\n O O17 1.0000 0.7070 0.8456 0.8094 1.0000\n O O18 1.0000 0.7051 0.3477 0.3097 1.0000\n O O19 1.0000 0.4615 0.3201 0.5233 1.0000\n O O20 1.0000 0.4642 0.8177 0.0265 1.0000\n O O21 1.0000 0.2957 0.1526 0.1908 1.0000\n O O22 1.0000 0.2944 0.6471 0.6865 1.0000\n O O23 1.0000 0.5383 0.6804 0.4760 1.0000\n O O24 1.0000 0.5393 0.1860 0.9806 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaPr(MnSi)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9966\n_cell_length_b 3.9966\n_cell_length_c 10.5884\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPr(MnSi)4\n_chemical_formula_sum 'La1 Pr1 Mn4 Si4'\n_cell_volume 169.1233\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.0000 0.0000 1\n Pr Pr1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.0000 0.5000 0.2507 1\n Mn Mn3 1 0.5000 0.0000 0.7493 1\n Mn Mn4 1 0.5000 0.0000 0.2507 1\n Mn Mn5 1 0.0000 0.5000 0.7493 1\n Si Si6 1 0.5000 0.5000 0.1286 1\n Si Si7 1 0.0000 0.0000 0.6264 1\n Si Si8 1 0.0000 0.0000 0.3736 1\n Si Si9 1 0.5000 0.5000 0.8714 1\n", + "output": "data_image0\n_chemical_formula_structural LaPrMn4Si3\n_chemical_formula_sum \"La1 Pr1 Mn4 Si3\"\n_cell_length_a 3.9966\n_cell_length_b 3.9966\n_cell_length_c 10.5884\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.5000 0.2507 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.7493 1.0000\n Mn Mn3 1.0000 0.5000 0.0000 0.2507 1.0000\n Mn Mn4 1.0000 0.0000 0.5000 0.7493 1.0000\n Si Si1 1.0000 0.5000 0.5000 0.1286 1.0000\n Si Si2 1.0000 0.0000 0.0000 0.6264 1.0000\n Si Si3 1.0000 0.5000 0.5000 0.8714 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La3YHf4O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5564\n_cell_length_b 7.5564\n_cell_length_c 7.5564\n_cell_angle_alpha 58.6149\n_cell_angle_beta 58.6149\n_cell_angle_gamma 58.6149\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3YHf4O14\n_chemical_formula_sum 'La3 Y1 Hf4 O14'\n_cell_volume 295.4301\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.5000 0.5000 1\n La La1 1 0.5000 0.5000 0.0000 1\n La La2 1 0.5000 0.0000 0.5000 1\n Y Y3 1 0.5000 0.5000 0.5000 1\n Hf Hf4 1 0.0000 0.0000 0.0000 1\n Hf Hf5 1 0.5000 0.0000 0.0000 1\n Hf Hf6 1 0.0000 0.0000 0.5000 1\n Hf Hf7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.1321 0.1321 0.1321 1\n O O9 1 0.8679 0.8679 0.8679 1\n O O10 1 0.8749 0.3731 0.3731 1\n O O11 1 0.3595 0.8915 0.8915 1\n O O12 1 0.3731 0.3731 0.8749 1\n O O13 1 0.8915 0.8915 0.3595 1\n O O14 1 0.8915 0.3595 0.8915 1\n O O15 1 0.3731 0.8749 0.3731 1\n O O16 1 0.1251 0.6269 0.6269 1\n O O17 1 0.6405 0.1085 0.1085 1\n O O18 1 0.6269 0.6269 0.1251 1\n O O19 1 0.1085 0.1085 0.6405 1\n O O20 1 0.1085 0.6405 0.1085 1\n O O21 1 0.6269 0.1251 0.6269 1\n", + "output": "data_image0\n_chemical_formula_structural La3YHf3O14\n_chemical_formula_sum \"La3 Y1 Hf3 O14\"\n_cell_length_a 7.5564\n_cell_length_b 7.5564\n_cell_length_c 7.5564\n_cell_angle_alpha 58.6149\n_cell_angle_beta 58.6149\n_cell_angle_gamma 58.6149\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 0.5000 0.5000 1.0000\n La La2 1.0000 0.5000 0.5000 0.0000 1.0000\n La La3 1.0000 0.5000 0.0000 0.5000 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Hf Hf1 1.0000 0.5000 0.0000 0.0000 1.0000\n Hf Hf2 1.0000 0.0000 0.0000 0.5000 1.0000\n Hf Hf3 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.1321 0.1321 0.1321 1.0000\n O O2 1.0000 0.8679 0.8679 0.8679 1.0000\n O O3 1.0000 0.8749 0.3731 0.3731 1.0000\n O O4 1.0000 0.3595 0.8915 0.8915 1.0000\n O O5 1.0000 0.3731 0.3731 0.8749 1.0000\n O O6 1.0000 0.8915 0.8915 0.3595 1.0000\n O O7 1.0000 0.8915 0.3595 0.8915 1.0000\n O O8 1.0000 0.3731 0.8749 0.3731 1.0000\n O O9 1.0000 0.1251 0.6269 0.6269 1.0000\n O O10 1.0000 0.6405 0.1085 0.1085 1.0000\n O O11 1.0000 0.6269 0.6269 0.1251 1.0000\n O O12 1.0000 0.1085 0.1085 0.6405 1.0000\n O O13 1.0000 0.1085 0.6405 0.1085 1.0000\n O O14 1.0000 0.6269 0.1251 0.6269 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2MgZr2H4(OF3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9082\n_cell_length_b 6.9321\n_cell_length_c 7.5372\n_cell_angle_alpha 64.4040\n_cell_angle_beta 89.8481\n_cell_angle_gamma 73.8498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MgZr2H4(OF3)4\n_chemical_formula_sum 'Li2 Mg1 Zr2 H4 O4 F12'\n_cell_volume 309.7816\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0722 0.4733 0.3248 1\n Li Li1 1 0.9278 0.5267 0.6752 1\n Mg Mg2 1 0.5000 0.0000 0.0000 1\n Zr Zr3 1 0.9989 0.9910 0.7504 1\n Zr Zr4 1 0.0011 0.0090 0.2496 1\n H H5 1 0.2482 0.4505 0.8619 1\n H H6 1 0.7518 0.5495 0.1381 1\n H H7 1 0.4642 0.4394 0.7975 1\n H H8 1 0.5358 0.5606 0.2025 1\n O O9 1 0.3818 0.3447 0.8719 1\n O O10 1 0.6182 0.6553 0.1281 1\n O O11 1 0.3979 0.3472 0.3308 1\n O O12 1 0.6021 0.6528 0.6692 1\n F F13 1 0.0351 0.6588 0.8119 1\n F F14 1 0.9649 0.3412 0.1881 1\n F F15 1 0.2917 0.9709 0.8321 1\n F F16 1 0.7083 0.0291 0.1679 1\n F F17 1 0.0428 0.7925 0.0824 1\n F F18 1 0.9572 0.2074 0.9176 1\n F F19 1 0.6991 0.0348 0.8039 1\n F F20 1 0.3009 0.9652 0.1961 1\n F F21 1 0.1777 0.9719 0.5146 1\n F F22 1 0.8223 0.0281 0.4854 1\n F F23 1 0.9376 0.3289 0.5543 1\n F F24 1 0.0624 0.6711 0.4457 1\n", + "output": "data_image0\n_chemical_formula_structural LiMgZr2H4O4F12\n_chemical_formula_sum \"Li1 Mg1 Zr2 H4 O4 F12\"\n_cell_length_a 6.9082\n_cell_length_b 6.9321\n_cell_length_c 7.5372\n_cell_angle_alpha 64.4040\n_cell_angle_beta 89.8481\n_cell_angle_gamma 73.8498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9278 0.5267 0.6752 1.0000\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Zr Zr1 1.0000 0.9989 0.9910 0.7504 1.0000\n Zr Zr2 1.0000 0.0011 0.0090 0.2496 1.0000\n H H1 1.0000 0.2482 0.4505 0.8619 1.0000\n H H2 1.0000 0.7518 0.5495 0.1381 1.0000\n H H3 1.0000 0.4642 0.4394 0.7975 1.0000\n H H4 1.0000 0.5358 0.5606 0.2025 1.0000\n O O1 1.0000 0.3818 0.3447 0.8719 1.0000\n O O2 1.0000 0.6182 0.6553 0.1281 1.0000\n O O3 1.0000 0.3979 0.3472 0.3308 1.0000\n O O4 1.0000 0.6021 0.6528 0.6692 1.0000\n F F1 1.0000 0.0351 0.6588 0.8119 1.0000\n F F2 1.0000 0.9649 0.3412 0.1881 1.0000\n F F3 1.0000 0.2917 0.9709 0.8321 1.0000\n F F4 1.0000 0.7083 0.0291 0.1679 1.0000\n F F5 1.0000 0.0428 0.7925 0.0824 1.0000\n F F6 1.0000 0.9572 0.2074 0.9176 1.0000\n F F7 1.0000 0.6991 0.0348 0.8039 1.0000\n F F8 1.0000 0.3009 0.9652 0.1961 1.0000\n F F9 1.0000 0.1777 0.9719 0.5146 1.0000\n F F10 1.0000 0.8223 0.0281 0.4854 1.0000\n F F11 1.0000 0.9376 0.3289 0.5543 1.0000\n F F12 1.0000 0.0624 0.6711 0.4457 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KNaP6(PbO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7762\n_cell_length_b 9.7762\n_cell_length_c 7.2237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNaP6(PbO3)8\n_chemical_formula_sum 'K1 Na1 P6 Pb8 O24'\n_cell_volume 597.8972\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6667 0.3333 0.5169 1\n Na Na1 1 0.0000 0.0000 0.9983 1\n P P2 1 0.3467 0.2863 0.7548 1\n P P3 1 0.9396 0.6533 0.7548 1\n P P4 1 0.7137 0.0604 0.7548 1\n P P5 1 0.3086 0.0407 0.2411 1\n P P6 1 0.7321 0.6914 0.2411 1\n P P7 1 0.9593 0.2679 0.2411 1\n Pb Pb8 1 0.3345 0.4081 0.2467 1\n Pb Pb9 1 0.0735 0.6655 0.2467 1\n Pb Pb10 1 0.5919 0.9265 0.2467 1\n Pb Pb11 1 0.3274 0.9154 0.7519 1\n Pb Pb12 1 0.5879 0.6726 0.7519 1\n Pb Pb13 1 0.0846 0.4121 0.7519 1\n Pb Pb14 1 0.6667 0.3333 0.0142 1\n Pb Pb15 1 0.0000 0.0000 0.5121 1\n O O16 1 0.1654 0.1899 0.7601 1\n O O17 1 0.0245 0.8346 0.7601 1\n O O18 1 0.8101 0.9755 0.7601 1\n O O19 1 0.4883 0.1462 0.2445 1\n O O20 1 0.6579 0.5117 0.2445 1\n O O21 1 0.8538 0.3421 0.2445 1\n O O22 1 0.4172 0.1753 0.7641 1\n O O23 1 0.7582 0.5828 0.7641 1\n O O24 1 0.8247 0.2418 0.7641 1\n O O25 1 0.2274 0.1414 0.2190 1\n O O26 1 0.9140 0.7726 0.2190 1\n O O27 1 0.8586 0.0860 0.2190 1\n O O28 1 0.4139 0.4009 0.9215 1\n O O29 1 0.9870 0.5861 0.9215 1\n O O30 1 0.5991 0.0130 0.9215 1\n O O31 1 0.2454 0.9428 0.4209 1\n O O32 1 0.6974 0.7546 0.4209 1\n O O33 1 0.0572 0.3026 0.4209 1\n O O34 1 0.2565 0.9200 0.0813 1\n O O35 1 0.6635 0.7435 0.0813 1\n O O36 1 0.0800 0.3365 0.0813 1\n O O37 1 0.4070 0.3892 0.5803 1\n O O38 1 0.9823 0.5930 0.5803 1\n O O39 1 0.6108 0.0177 0.5803 1\n", + "output": "data_image0\n_chemical_formula_structural KNaP6Pb7O24\n_chemical_formula_sum \"K1 Na1 P6 Pb7 O24\"\n_cell_length_a 9.7762\n_cell_length_b 9.7762\n_cell_length_c 7.2237\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6667 0.3333 0.5169 1.0000\n Na Na1 1.0000 0.0000 0.0000 0.9983 1.0000\n P P1 1.0000 0.3467 0.2863 0.7548 1.0000\n P P2 1.0000 0.9396 0.6533 0.7548 1.0000\n P P3 1.0000 0.7137 0.0604 0.7548 1.0000\n P P4 1.0000 0.3086 0.0407 0.2411 1.0000\n P P5 1.0000 0.7321 0.6914 0.2411 1.0000\n P P6 1.0000 0.9593 0.2679 0.2411 1.0000\n Pb Pb1 1.0000 0.3345 0.4081 0.2467 1.0000\n Pb Pb2 1.0000 0.0735 0.6655 0.2467 1.0000\n Pb Pb3 1.0000 0.3274 0.9154 0.7519 1.0000\n Pb Pb4 1.0000 0.5879 0.6726 0.7519 1.0000\n Pb Pb5 1.0000 0.0846 0.4121 0.7519 1.0000\n Pb Pb6 1.0000 0.6667 0.3333 0.0142 1.0000\n Pb Pb7 1.0000 0.0000 0.0000 0.5121 1.0000\n O O1 1.0000 0.1654 0.1899 0.7601 1.0000\n O O2 1.0000 0.0245 0.8346 0.7601 1.0000\n O O3 1.0000 0.8101 0.9755 0.7601 1.0000\n O O4 1.0000 0.4883 0.1462 0.2445 1.0000\n O O5 1.0000 0.6579 0.5117 0.2445 1.0000\n O O6 1.0000 0.8538 0.3421 0.2445 1.0000\n O O7 1.0000 0.4172 0.1753 0.7641 1.0000\n O O8 1.0000 0.7582 0.5828 0.7641 1.0000\n O O9 1.0000 0.8247 0.2418 0.7641 1.0000\n O O10 1.0000 0.2274 0.1414 0.2190 1.0000\n O O11 1.0000 0.9140 0.7726 0.2190 1.0000\n O O12 1.0000 0.8586 0.0860 0.2190 1.0000\n O O13 1.0000 0.4139 0.4009 0.9215 1.0000\n O O14 1.0000 0.9870 0.5861 0.9215 1.0000\n O O15 1.0000 0.5991 0.0130 0.9215 1.0000\n O O16 1.0000 0.2454 0.9428 0.4209 1.0000\n O O17 1.0000 0.6974 0.7546 0.4209 1.0000\n O O18 1.0000 0.0572 0.3026 0.4209 1.0000\n O O19 1.0000 0.2565 0.9200 0.0813 1.0000\n O O20 1.0000 0.6635 0.7435 0.0813 1.0000\n O O21 1.0000 0.0800 0.3365 0.0813 1.0000\n O O22 1.0000 0.4070 0.3892 0.5803 1.0000\n O O23 1.0000 0.9823 0.5930 0.5803 1.0000\n O O24 1.0000 0.6108 0.0177 0.5803 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KMg2AlFe(SiO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2334\n_cell_length_b 10.6703\n_cell_length_c 11.4034\n_cell_angle_alpha 113.9811\n_cell_angle_beta 82.6101\n_cell_angle_gamma 90.7278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMg2AlFe(SiO4)3\n_chemical_formula_sum 'K4 Mg8 Al4 Fe4 Si12 O48'\n_cell_volume 1017.0186\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2477 0.6351 0.0267 1\n K K1 1 0.2477 0.1351 0.0267 1\n K K2 1 0.7477 0.3851 0.0267 1\n K K3 1 0.7477 0.8851 0.0267 1\n Mg Mg4 1 0.1695 0.9943 0.4954 1\n Mg Mg5 1 0.1696 0.4943 0.4953 1\n Mg Mg6 1 0.6696 0.7443 0.4953 1\n Mg Mg7 1 0.6696 0.2443 0.4953 1\n Mg Mg8 1 0.3306 0.7531 0.4961 1\n Mg Mg9 1 0.3306 0.2532 0.4961 1\n Mg Mg10 1 0.8306 0.5032 0.4961 1\n Mg Mg11 1 0.8306 0.0032 0.4961 1\n Al Al12 1 0.0489 0.9735 0.2275 1\n Al Al13 1 0.0489 0.4735 0.2275 1\n Al Al14 1 0.5489 0.7236 0.2275 1\n Al Al15 1 0.5489 0.2236 0.2275 1\n Fe Fe16 1 0.4970 0.9957 0.4957 1\n Fe Fe17 1 0.9970 0.7455 0.4956 1\n Fe Fe18 1 0.4971 0.4957 0.4956 1\n Fe Fe19 1 0.9970 0.2456 0.4956 1\n Si Si20 1 0.3826 0.4692 0.2236 1\n Si Si21 1 0.3826 0.9692 0.2236 1\n Si Si22 1 0.8826 0.2192 0.2236 1\n Si Si23 1 0.8826 0.7192 0.2236 1\n Si Si24 1 0.4531 0.7759 0.7686 1\n Si Si25 1 0.4531 0.2759 0.7686 1\n Si Si26 1 0.9531 0.5259 0.7686 1\n Si Si27 1 0.9531 0.0260 0.7686 1\n Si Si28 1 0.1206 0.2776 0.7686 1\n Si Si29 1 0.1205 0.7776 0.7686 1\n Si Si30 1 0.6206 0.0276 0.7686 1\n Si Si31 1 0.6206 0.5276 0.7686 1\n O O32 1 0.5025 0.3413 0.1669 1\n O O33 1 0.5025 0.8413 0.1669 1\n O O34 1 0.0025 0.0913 0.1668 1\n O O35 1 0.0025 0.5913 0.1668 1\n O O36 1 0.0254 0.9256 0.8265 1\n O O37 1 0.0254 0.4255 0.8264 1\n O O38 1 0.5254 0.6755 0.8265 1\n O O39 1 0.5254 0.1756 0.8265 1\n O O40 1 0.4371 0.5845 0.1710 1\n O O41 1 0.4371 0.0845 0.1710 1\n O O42 1 0.9371 0.3345 0.1709 1\n O O43 1 0.9371 0.8345 0.1710 1\n O O44 1 0.2295 0.9129 0.1693 1\n O O45 1 0.2295 0.4129 0.1693 1\n O O46 1 0.7295 0.6629 0.1693 1\n O O47 1 0.7295 0.1629 0.1693 1\n O O48 1 0.0312 0.1754 0.8263 1\n O O49 1 0.0312 0.6753 0.8263 1\n O O50 1 0.5312 0.9253 0.8263 1\n O O51 1 0.5312 0.4253 0.8263 1\n O O52 1 0.2780 0.8060 0.8280 1\n O O53 1 0.2780 0.3060 0.8280 1\n O O54 1 0.7780 0.5560 0.8280 1\n O O55 1 0.7780 0.0560 0.8280 1\n O O56 1 0.0187 0.0448 0.4001 1\n O O57 1 0.0187 0.5448 0.4001 1\n O O58 1 0.5187 0.7948 0.4001 1\n O O59 1 0.5187 0.2948 0.4001 1\n O O60 1 0.3543 0.5367 0.3869 1\n O O61 1 0.3543 0.0367 0.3870 1\n O O62 1 0.8543 0.2867 0.3869 1\n O O63 1 0.8542 0.7867 0.3869 1\n O O64 1 0.4793 0.7104 0.6106 1\n O O65 1 0.4793 0.2104 0.6106 1\n O O66 1 0.9792 0.4605 0.6106 1\n O O67 1 0.9792 0.9605 0.6106 1\n O O68 1 0.1495 0.2122 0.6113 1\n O O69 1 0.1495 0.7123 0.6114 1\n O O70 1 0.6495 0.9623 0.6114 1\n O O71 1 0.6495 0.4623 0.6114 1\n O O72 1 0.1588 0.7847 0.4115 1\n O O73 1 0.1589 0.2847 0.4115 1\n O O74 1 0.6589 0.5346 0.4113 1\n O O75 1 0.6588 0.0346 0.4114 1\n O O76 1 0.3356 0.9660 0.5897 1\n O O77 1 0.3357 0.4660 0.5896 1\n O O78 1 0.8356 0.7160 0.5898 1\n O O79 1 0.8357 0.2161 0.5897 1\n", + "output": "data_image0\n_chemical_formula_structural K4Mg8Al4Fe4Si12O47\n_chemical_formula_sum \"K4 Mg8 Al4 Fe4 Si12 O47\"\n_cell_length_a 9.2334\n_cell_length_b 10.6703\n_cell_length_c 11.4034\n_cell_angle_alpha 113.9811\n_cell_angle_beta 82.6101\n_cell_angle_gamma 90.7278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2477 0.6351 0.0267 1.0000\n K K2 1.0000 0.2477 0.1351 0.0267 1.0000\n K K3 1.0000 0.7477 0.3851 0.0267 1.0000\n K K4 1.0000 0.7477 0.8851 0.0267 1.0000\n Mg Mg1 1.0000 0.1695 0.9943 0.4954 1.0000\n Mg Mg2 1.0000 0.1696 0.4943 0.4953 1.0000\n Mg Mg3 1.0000 0.6696 0.7443 0.4953 1.0000\n Mg Mg4 1.0000 0.6696 0.2443 0.4953 1.0000\n Mg Mg5 1.0000 0.3306 0.7531 0.4961 1.0000\n Mg Mg6 1.0000 0.3306 0.2532 0.4961 1.0000\n Mg Mg7 1.0000 0.8306 0.5032 0.4961 1.0000\n Mg Mg8 1.0000 0.8306 0.0032 0.4961 1.0000\n Al Al1 1.0000 0.0489 0.9735 0.2275 1.0000\n Al Al2 1.0000 0.0489 0.4735 0.2275 1.0000\n Al Al3 1.0000 0.5489 0.7236 0.2275 1.0000\n Al Al4 1.0000 0.5489 0.2236 0.2275 1.0000\n Fe Fe1 1.0000 0.4970 0.9957 0.4957 1.0000\n Fe Fe2 1.0000 0.9970 0.7455 0.4956 1.0000\n Fe Fe3 1.0000 0.4971 0.4957 0.4956 1.0000\n Fe Fe4 1.0000 0.9970 0.2456 0.4956 1.0000\n Si Si1 1.0000 0.3826 0.4692 0.2236 1.0000\n Si Si2 1.0000 0.3826 0.9692 0.2236 1.0000\n Si Si3 1.0000 0.8826 0.2192 0.2236 1.0000\n Si Si4 1.0000 0.8826 0.7192 0.2236 1.0000\n Si Si5 1.0000 0.4531 0.7759 0.7686 1.0000\n Si Si6 1.0000 0.4531 0.2759 0.7686 1.0000\n Si Si7 1.0000 0.9531 0.5259 0.7686 1.0000\n Si Si8 1.0000 0.9531 0.0260 0.7686 1.0000\n Si Si9 1.0000 0.1206 0.2776 0.7686 1.0000\n Si Si10 1.0000 0.1205 0.7776 0.7686 1.0000\n Si Si11 1.0000 0.6206 0.0276 0.7686 1.0000\n Si Si12 1.0000 0.6206 0.5276 0.7686 1.0000\n O O1 1.0000 0.5025 0.3413 0.1669 1.0000\n O O2 1.0000 0.5025 0.8413 0.1669 1.0000\n O O3 1.0000 0.0025 0.0913 0.1668 1.0000\n O O4 1.0000 0.0254 0.9256 0.8265 1.0000\n O O5 1.0000 0.0254 0.4255 0.8264 1.0000\n O O6 1.0000 0.5254 0.6755 0.8265 1.0000\n O O7 1.0000 0.5254 0.1756 0.8265 1.0000\n O O8 1.0000 0.4371 0.5845 0.1710 1.0000\n O O9 1.0000 0.4371 0.0845 0.1710 1.0000\n O O10 1.0000 0.9371 0.3345 0.1709 1.0000\n O O11 1.0000 0.9371 0.8345 0.1710 1.0000\n O O12 1.0000 0.2295 0.9129 0.1693 1.0000\n O O13 1.0000 0.2295 0.4129 0.1693 1.0000\n O O14 1.0000 0.7295 0.6629 0.1693 1.0000\n O O15 1.0000 0.7295 0.1629 0.1693 1.0000\n O O16 1.0000 0.0312 0.1754 0.8263 1.0000\n O O17 1.0000 0.0312 0.6753 0.8263 1.0000\n O O18 1.0000 0.5312 0.9253 0.8263 1.0000\n O O19 1.0000 0.5312 0.4253 0.8263 1.0000\n O O20 1.0000 0.2780 0.8060 0.8280 1.0000\n O O21 1.0000 0.2780 0.3060 0.8280 1.0000\n O O22 1.0000 0.7780 0.5560 0.8280 1.0000\n O O23 1.0000 0.7780 0.0560 0.8280 1.0000\n O O24 1.0000 0.0187 0.0448 0.4001 1.0000\n O O25 1.0000 0.0187 0.5448 0.4001 1.0000\n O O26 1.0000 0.5187 0.7948 0.4001 1.0000\n O O27 1.0000 0.5187 0.2948 0.4001 1.0000\n O O28 1.0000 0.3543 0.5367 0.3869 1.0000\n O O29 1.0000 0.3543 0.0367 0.3870 1.0000\n O O30 1.0000 0.8543 0.2867 0.3869 1.0000\n O O31 1.0000 0.8542 0.7867 0.3869 1.0000\n O O32 1.0000 0.4793 0.7104 0.6106 1.0000\n O O33 1.0000 0.4793 0.2104 0.6106 1.0000\n O O34 1.0000 0.9792 0.4605 0.6106 1.0000\n O O35 1.0000 0.9792 0.9605 0.6106 1.0000\n O O36 1.0000 0.1495 0.2122 0.6113 1.0000\n O O37 1.0000 0.1495 0.7123 0.6114 1.0000\n O O38 1.0000 0.6495 0.9623 0.6114 1.0000\n O O39 1.0000 0.6495 0.4623 0.6114 1.0000\n O O40 1.0000 0.1588 0.7847 0.4115 1.0000\n O O41 1.0000 0.1589 0.2847 0.4115 1.0000\n O O42 1.0000 0.6589 0.5346 0.4113 1.0000\n O O43 1.0000 0.6588 0.0346 0.4114 1.0000\n O O44 1.0000 0.3356 0.9660 0.5897 1.0000\n O O45 1.0000 0.3357 0.4660 0.5896 1.0000\n O O46 1.0000 0.8356 0.7160 0.5898 1.0000\n O O47 1.0000 0.8357 0.2161 0.5897 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KCa3Mg3Al(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0016\n_cell_length_b 5.3234\n_cell_length_c 9.7837\n_cell_angle_alpha 74.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCa3Mg3Al(SiO3)8\n_chemical_formula_sum 'K1 Ca3 Mg3 Al1 Si8 O24'\n_cell_volume 452.2514\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8111 0.5000 0.5000 1\n Ca Ca1 1 0.3017 0.0000 0.0000 1\n Ca Ca2 1 0.1941 0.0000 0.5000 1\n Ca Ca3 1 0.6957 0.5000 0.0000 1\n Mg Mg4 1 0.4065 0.5000 0.5000 1\n Mg Mg5 1 0.9053 0.0000 0.0000 1\n Mg Mg6 1 0.0915 0.5000 0.0000 1\n Al Al7 1 0.5983 0.0000 0.5000 1\n Si Si8 1 0.0927 0.6866 0.2850 1\n Si Si9 1 0.5933 0.1844 0.7819 1\n Si Si10 1 0.0927 0.3134 0.7150 1\n Si Si11 1 0.5933 0.8156 0.2181 1\n Si Si12 1 0.9034 0.8158 0.7142 1\n Si Si13 1 0.4102 0.3072 0.2158 1\n Si Si14 1 0.9034 0.1842 0.2858 1\n Si Si15 1 0.4102 0.6928 0.7842 1\n O O16 1 0.0192 0.3867 0.3426 1\n O O17 1 0.5205 0.8866 0.8551 1\n O O18 1 0.0192 0.6133 0.6574 1\n O O19 1 0.5205 0.1134 0.1449 1\n O O20 1 0.9887 0.1025 0.6533 1\n O O21 1 0.4814 0.6083 0.1584 1\n O O22 1 0.9887 0.8975 0.3467 1\n O O23 1 0.4814 0.3917 0.8416 1\n O O24 1 0.0896 0.7752 0.1131 1\n O O25 1 0.5754 0.2475 0.6106 1\n O O26 1 0.0896 0.2248 0.8869 1\n O O27 1 0.5754 0.7525 0.3894 1\n O O28 1 0.9045 0.7255 0.8861 1\n O O29 1 0.4252 0.2127 0.3882 1\n O O30 1 0.9045 0.2745 0.1139 1\n O O31 1 0.4252 0.7873 0.6118 1\n O O32 1 0.2483 0.6983 0.3641 1\n O O33 1 0.7490 0.2128 0.8562 1\n O O34 1 0.2483 0.3017 0.6359 1\n O O35 1 0.7490 0.7872 0.1438 1\n O O36 1 0.7433 0.8266 0.6373 1\n O O37 1 0.2532 0.2909 0.1414 1\n O O38 1 0.7433 0.1734 0.3627 1\n O O39 1 0.2532 0.7091 0.8586 1\n", + "output": "data_image0\n_chemical_formula_structural KCa2Mg3AlSi8O24\n_chemical_formula_sum \"K1 Ca2 Mg3 Al1 Si8 O24\"\n_cell_length_a 9.0016\n_cell_length_b 5.3234\n_cell_length_c 9.7837\n_cell_angle_alpha 74.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8111 0.5000 0.5000 1.0000\n Ca Ca1 1.0000 0.1941 0.0000 0.5000 1.0000\n Ca Ca2 1.0000 0.6957 0.5000 0.0000 1.0000\n Mg Mg1 1.0000 0.4065 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.9053 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0915 0.5000 0.0000 1.0000\n Al Al1 1.0000 0.5983 0.0000 0.5000 1.0000\n Si Si1 1.0000 0.0927 0.6866 0.2850 1.0000\n Si Si2 1.0000 0.5933 0.1844 0.7819 1.0000\n Si Si3 1.0000 0.0927 0.3134 0.7150 1.0000\n Si Si4 1.0000 0.5933 0.8156 0.2181 1.0000\n Si Si5 1.0000 0.9034 0.8158 0.7142 1.0000\n Si Si6 1.0000 0.4102 0.3072 0.2158 1.0000\n Si Si7 1.0000 0.9034 0.1842 0.2858 1.0000\n Si Si8 1.0000 0.4102 0.6928 0.7842 1.0000\n O O1 1.0000 0.0192 0.3867 0.3426 1.0000\n O O2 1.0000 0.5205 0.8866 0.8551 1.0000\n O O3 1.0000 0.0192 0.6133 0.6574 1.0000\n O O4 1.0000 0.5205 0.1134 0.1449 1.0000\n O O5 1.0000 0.9887 0.1025 0.6533 1.0000\n O O6 1.0000 0.4814 0.6083 0.1584 1.0000\n O O7 1.0000 0.9887 0.8975 0.3467 1.0000\n O O8 1.0000 0.4814 0.3917 0.8416 1.0000\n O O9 1.0000 0.0896 0.7752 0.1131 1.0000\n O O10 1.0000 0.5754 0.2475 0.6106 1.0000\n O O11 1.0000 0.0896 0.2248 0.8869 1.0000\n O O12 1.0000 0.5754 0.7525 0.3894 1.0000\n O O13 1.0000 0.9045 0.7255 0.8861 1.0000\n O O14 1.0000 0.4252 0.2127 0.3882 1.0000\n O O15 1.0000 0.9045 0.2745 0.1139 1.0000\n O O16 1.0000 0.4252 0.7873 0.6118 1.0000\n O O17 1.0000 0.2483 0.6983 0.3641 1.0000\n O O18 1.0000 0.7490 0.2128 0.8562 1.0000\n O O19 1.0000 0.2483 0.3017 0.6359 1.0000\n O O20 1.0000 0.7490 0.7872 0.1438 1.0000\n O O21 1.0000 0.7433 0.8266 0.6373 1.0000\n O O22 1.0000 0.2532 0.2909 0.1414 1.0000\n O O23 1.0000 0.7433 0.1734 0.3627 1.0000\n O O24 1.0000 0.2532 0.7091 0.8586 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KBa4(FeAs)10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9605\n_cell_length_b 8.9605\n_cell_length_c 8.9605\n_cell_angle_alpha 121.0462\n_cell_angle_beta 121.0462\n_cell_angle_gamma 88.1972\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBa4(FeAs)10\n_chemical_formula_sum 'K1 Ba4 Fe10 As10'\n_cell_volume 500.4165\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.0000 1\n Ba Ba1 1 0.3936 0.8023 0.1959 1\n Ba Ba2 1 0.8023 0.6064 0.4087 1\n Ba Ba3 1 0.1977 0.3936 0.5913 1\n Ba Ba4 1 0.6064 0.1977 0.8041 1\n Fe Fe5 1 0.9499 0.6497 0.1005 1\n Fe Fe6 1 0.3503 0.4508 0.3002 1\n Fe Fe7 1 0.7500 0.2500 0.5000 1\n Fe Fe8 1 0.1506 0.0501 0.6998 1\n Fe Fe9 1 0.5492 0.8494 0.8995 1\n Fe Fe10 1 0.6497 0.5492 0.6998 1\n Fe Fe11 1 0.0501 0.3503 0.8995 1\n Fe Fe12 1 0.4508 0.1506 0.1005 1\n Fe Fe13 1 0.8494 0.9499 0.3002 1\n Fe Fe14 1 0.2500 0.7500 0.5000 1\n As As15 1 0.9448 0.5449 0.8008 1\n As As16 1 0.3442 0.3442 0.0000 1\n As As17 1 0.7441 0.1440 0.1992 1\n As As18 1 0.1440 0.9448 0.3999 1\n As As19 1 0.5449 0.7441 0.6001 1\n As As20 1 0.6558 0.6558 0.0000 1\n As As21 1 0.0552 0.4551 0.1992 1\n As As22 1 0.4551 0.2559 0.3999 1\n As As23 1 0.8560 0.0552 0.6001 1\n As As24 1 0.2559 0.8560 0.8008 1\n", + "output": "data_image0\n_chemical_formula_structural KBa4Fe10As9\n_chemical_formula_sum \"K1 Ba4 Fe10 As9\"\n_cell_length_a 8.9605\n_cell_length_b 8.9605\n_cell_length_c 8.9605\n_cell_angle_alpha 121.0462\n_cell_angle_beta 121.0462\n_cell_angle_gamma 88.1972\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ba Ba1 1.0000 0.3936 0.8023 0.1959 1.0000\n Ba Ba2 1.0000 0.8023 0.6064 0.4087 1.0000\n Ba Ba3 1.0000 0.1977 0.3936 0.5913 1.0000\n Ba Ba4 1.0000 0.6064 0.1977 0.8041 1.0000\n Fe Fe1 1.0000 0.9499 0.6497 0.1005 1.0000\n Fe Fe2 1.0000 0.3503 0.4508 0.3002 1.0000\n Fe Fe3 1.0000 0.7500 0.2500 0.5000 1.0000\n Fe Fe4 1.0000 0.1506 0.0501 0.6998 1.0000\n Fe Fe5 1.0000 0.5492 0.8494 0.8995 1.0000\n Fe Fe6 1.0000 0.6497 0.5492 0.6998 1.0000\n Fe Fe7 1.0000 0.0501 0.3503 0.8995 1.0000\n Fe Fe8 1.0000 0.4508 0.1506 0.1005 1.0000\n Fe Fe9 1.0000 0.8494 0.9499 0.3002 1.0000\n Fe Fe10 1.0000 0.2500 0.7500 0.5000 1.0000\n As As1 1.0000 0.9448 0.5449 0.8008 1.0000\n As As2 1.0000 0.3442 0.3442 0.0000 1.0000\n As As3 1.0000 0.7441 0.1440 0.1992 1.0000\n As As4 1.0000 0.1440 0.9448 0.3999 1.0000\n As As5 1.0000 0.6558 0.6558 0.0000 1.0000\n As As6 1.0000 0.0552 0.4551 0.1992 1.0000\n As As7 1.0000 0.4551 0.2559 0.3999 1.0000\n As As8 1.0000 0.8560 0.0552 0.6001 1.0000\n As As9 1.0000 0.2559 0.8560 0.8008 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HoSc(BRh)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3308\n_cell_length_b 5.3308\n_cell_length_c 7.4110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSc(BRh)8\n_chemical_formula_sum 'Ho1 Sc1 B8 Rh8'\n_cell_volume 210.6025\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.5000 0.5000 0.0000 1\n Sc Sc1 1 0.0000 0.0000 0.5000 1\n B B2 1 0.3314 0.0000 0.1500 1\n B B3 1 0.6686 0.0000 0.1500 1\n B B4 1 0.5000 0.8298 0.6494 1\n B B5 1 0.5000 0.1702 0.6494 1\n B B6 1 0.1702 0.5000 0.3506 1\n B B7 1 0.8298 0.5000 0.3506 1\n B B8 1 0.0000 0.6686 0.8500 1\n B B9 1 0.0000 0.3314 0.8500 1\n Rh Rh10 1 0.7524 0.0000 0.8510 1\n Rh Rh11 1 0.2476 0.0000 0.8510 1\n Rh Rh12 1 0.5000 0.2501 0.3565 1\n Rh Rh13 1 0.5000 0.7499 0.3565 1\n Rh Rh14 1 0.7499 0.5000 0.6435 1\n Rh Rh15 1 0.2501 0.5000 0.6435 1\n Rh Rh16 1 0.0000 0.2476 0.1490 1\n Rh Rh17 1 0.0000 0.7524 0.1490 1\n", + "output": "data_image0\n_chemical_formula_structural HoScB7Rh8\n_chemical_formula_sum \"Ho1 Sc1 B7 Rh8\"\n_cell_length_a 5.3308\n_cell_length_b 5.3308\n_cell_length_c 7.4110\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sc Sc1 1.0000 0.0000 0.0000 0.5000 1.0000\n B B1 1.0000 0.3314 0.0000 0.1500 1.0000\n B B2 1.0000 0.6686 0.0000 0.1500 1.0000\n B B3 1.0000 0.5000 0.8298 0.6494 1.0000\n B B4 1.0000 0.5000 0.1702 0.6494 1.0000\n B B5 1.0000 0.1702 0.5000 0.3506 1.0000\n B B6 1.0000 0.8298 0.5000 0.3506 1.0000\n B B7 1.0000 0.0000 0.6686 0.8500 1.0000\n Rh Rh1 1.0000 0.7524 0.0000 0.8510 1.0000\n Rh Rh2 1.0000 0.2476 0.0000 0.8510 1.0000\n Rh Rh3 1.0000 0.5000 0.2501 0.3565 1.0000\n Rh Rh4 1.0000 0.5000 0.7499 0.3565 1.0000\n Rh Rh5 1.0000 0.7499 0.5000 0.6435 1.0000\n Rh Rh6 1.0000 0.2501 0.5000 0.6435 1.0000\n Rh Rh7 1.0000 0.0000 0.2476 0.1490 1.0000\n Rh Rh8 1.0000 0.0000 0.7524 0.1490 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2GaP2H3(O4F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3933\n_cell_length_b 4.7962\n_cell_length_c 11.0085\n_cell_angle_alpha 86.4414\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2GaP2H3(O4F)2\n_chemical_formula_sum 'K4 Ga2 P4 H6 O16 F4'\n_cell_volume 442.3019\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5986 0.4909 0.5794 1\n K K1 1 0.0986 0.5091 0.4206 1\n K K2 1 0.3984 0.5014 0.9157 1\n K K3 1 0.8984 0.4986 0.0843 1\n Ga Ga4 1 0.0037 0.4993 0.7498 1\n Ga Ga5 1 0.5037 0.5007 0.2502 1\n P P6 1 0.7675 0.9847 0.8359 1\n P P7 1 0.2675 0.0153 0.1641 1\n P P8 1 0.2424 0.0143 0.6671 1\n P P9 1 0.7424 0.9857 0.3329 1\n H H10 1 0.6603 0.9524 0.0229 1\n H H11 1 0.1603 0.0476 0.9771 1\n H H12 1 0.3406 0.0436 0.4783 1\n H H13 1 0.8406 0.9564 0.5217 1\n H H14 1 0.5162 0.9786 0.7532 1\n H H15 1 0.0162 0.0214 0.2468 1\n O O16 1 0.8134 0.2465 0.7584 1\n O O17 1 0.3134 0.7535 0.2416 1\n O O18 1 0.1912 0.7511 0.7438 1\n O O19 1 0.6912 0.2489 0.2562 1\n O O20 1 0.7121 0.0945 0.9642 1\n O O21 1 0.2121 0.9055 0.0358 1\n O O22 1 0.2873 0.9028 0.5361 1\n O O23 1 0.7873 0.0972 0.4639 1\n O O24 1 0.8959 0.7626 0.8591 1\n O O25 1 0.3959 0.2374 0.1409 1\n O O26 1 0.1122 0.2363 0.6449 1\n O O27 1 0.6122 0.7637 0.3551 1\n O O28 1 0.6187 0.8417 0.7793 1\n O O29 1 0.1187 0.1583 0.2207 1\n O O30 1 0.3939 0.1405 0.7209 1\n O O31 1 0.8939 0.8595 0.2791 1\n F F32 1 0.9079 0.6794 0.6043 1\n F F33 1 0.4079 0.3206 0.3957 1\n F F34 1 0.0908 0.3156 0.8985 1\n F F35 1 0.5908 0.6844 0.1015 1\n", + "output": "data_image0\n_chemical_formula_structural K4Ga2P4H5O16F4\n_chemical_formula_sum \"K4 Ga2 P4 H5 O16 F4\"\n_cell_length_a 8.3933\n_cell_length_b 4.7962\n_cell_length_c 11.0085\n_cell_angle_alpha 86.4414\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5986 0.4909 0.5794 1.0000\n K K2 1.0000 0.0986 0.5091 0.4206 1.0000\n K K3 1.0000 0.3984 0.5014 0.9157 1.0000\n K K4 1.0000 0.8984 0.4986 0.0843 1.0000\n Ga Ga1 1.0000 0.0037 0.4993 0.7498 1.0000\n Ga Ga2 1.0000 0.5037 0.5007 0.2502 1.0000\n P P1 1.0000 0.7675 0.9847 0.8359 1.0000\n P P2 1.0000 0.2675 0.0153 0.1641 1.0000\n P P3 1.0000 0.2424 0.0143 0.6671 1.0000\n P P4 1.0000 0.7424 0.9857 0.3329 1.0000\n H H1 1.0000 0.6603 0.9524 0.0229 1.0000\n H H2 1.0000 0.1603 0.0476 0.9771 1.0000\n H H3 1.0000 0.3406 0.0436 0.4783 1.0000\n H H4 1.0000 0.8406 0.9564 0.5217 1.0000\n H H5 1.0000 0.0162 0.0214 0.2468 1.0000\n O O1 1.0000 0.8134 0.2465 0.7584 1.0000\n O O2 1.0000 0.3134 0.7535 0.2416 1.0000\n O O3 1.0000 0.1912 0.7511 0.7438 1.0000\n O O4 1.0000 0.6912 0.2489 0.2562 1.0000\n O O5 1.0000 0.7121 0.0945 0.9642 1.0000\n O O6 1.0000 0.2121 0.9055 0.0358 1.0000\n O O7 1.0000 0.2873 0.9028 0.5361 1.0000\n O O8 1.0000 0.7873 0.0972 0.4639 1.0000\n O O9 1.0000 0.8959 0.7626 0.8591 1.0000\n O O10 1.0000 0.3959 0.2374 0.1409 1.0000\n O O11 1.0000 0.1122 0.2363 0.6449 1.0000\n O O12 1.0000 0.6122 0.7637 0.3551 1.0000\n O O13 1.0000 0.6187 0.8417 0.7793 1.0000\n O O14 1.0000 0.1187 0.1583 0.2207 1.0000\n O O15 1.0000 0.3939 0.1405 0.7209 1.0000\n O O16 1.0000 0.8939 0.8595 0.2791 1.0000\n F F1 1.0000 0.9079 0.6794 0.6043 1.0000\n F F2 1.0000 0.4079 0.3206 0.3957 1.0000\n F F3 1.0000 0.0908 0.3156 0.8985 1.0000\n F F4 1.0000 0.5908 0.6844 0.1015 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HfAlCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0901\n_cell_length_b 5.0901\n_cell_length_c 8.0930\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1533\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAlCo\n_chemical_formula_sum 'Hf4 Al4 Co4'\n_cell_volume 183.1185\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.3340 0.6660 0.2065 1\n Hf Hf1 1 0.6701 0.3299 0.3256 1\n Hf Hf2 1 0.6701 0.3299 0.6744 1\n Hf Hf3 1 0.3340 0.6660 0.7935 1\n Al Al4 1 0.9941 0.0059 0.2653 1\n Al Al5 1 0.9941 0.0059 0.7347 1\n Al Al6 1 0.8317 0.6564 0.0000 1\n Al Al7 1 0.3436 0.1683 0.0000 1\n Co Co8 1 0.8316 0.1684 0.0000 1\n Co Co9 1 0.1734 0.3472 0.5000 1\n Co Co10 1 0.6528 0.8266 0.5000 1\n Co Co11 1 0.1705 0.8295 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Hf3Al4Co4\n_chemical_formula_sum \"Hf3 Al4 Co4\"\n_cell_length_a 5.0901\n_cell_length_b 5.0901\n_cell_length_c 8.0930\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.1533\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.3340 0.6660 0.2065 1.0000\n Hf Hf2 1.0000 0.6701 0.3299 0.3256 1.0000\n Hf Hf3 1.0000 0.6701 0.3299 0.6744 1.0000\n Al Al1 1.0000 0.9941 0.0059 0.2653 1.0000\n Al Al2 1.0000 0.9941 0.0059 0.7347 1.0000\n Al Al3 1.0000 0.8317 0.6564 0.0000 1.0000\n Al Al4 1.0000 0.3436 0.1683 0.0000 1.0000\n Co Co1 1.0000 0.8316 0.1684 0.0000 1.0000\n Co Co2 1.0000 0.1734 0.3472 0.5000 1.0000\n Co Co3 1.0000 0.6528 0.8266 0.5000 1.0000\n Co Co4 1.0000 0.1705 0.8295 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe4Ni4PdS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1215\n_cell_length_b 7.1215\n_cell_length_c 7.1215\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4Ni4PdS8\n_chemical_formula_sum 'Fe4 Ni4 Pd1 S8'\n_cell_volume 255.3860\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.8744 0.8744 0.3768 1\n Fe Fe1 1 0.8744 0.3768 0.8744 1\n Fe Fe2 1 0.3768 0.8744 0.8744 1\n Fe Fe3 1 0.8744 0.8744 0.8744 1\n Ni Ni4 1 0.1274 0.1274 0.6179 1\n Ni Ni5 1 0.1274 0.6179 0.1274 1\n Ni Ni6 1 0.6179 0.1274 0.1274 1\n Ni Ni7 1 0.1274 0.1274 0.1274 1\n Pd Pd8 1 0.5000 0.5000 0.5000 1\n S S9 1 0.7486 0.7486 0.2514 1\n S S10 1 0.2514 0.7486 0.2514 1\n S S11 1 0.7486 0.2514 0.2514 1\n S S12 1 0.2514 0.2514 0.7486 1\n S S13 1 0.7486 0.2514 0.7486 1\n S S14 1 0.2514 0.7486 0.7486 1\n S S15 1 0.7500 0.7500 0.7500 1\n S S16 1 0.2500 0.2500 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4Ni3PdS8\n_chemical_formula_sum \"Fe4 Ni3 Pd1 S8\"\n_cell_length_a 7.1215\n_cell_length_b 7.1215\n_cell_length_c 7.1215\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.8744 0.8744 0.3768 1.0000\n Fe Fe2 1.0000 0.8744 0.3768 0.8744 1.0000\n Fe Fe3 1.0000 0.3768 0.8744 0.8744 1.0000\n Fe Fe4 1.0000 0.8744 0.8744 0.8744 1.0000\n Ni Ni1 1.0000 0.1274 0.1274 0.6179 1.0000\n Ni Ni2 1.0000 0.6179 0.1274 0.1274 1.0000\n Ni Ni3 1.0000 0.1274 0.1274 0.1274 1.0000\n Pd Pd1 1.0000 0.5000 0.5000 0.5000 1.0000\n S S1 1.0000 0.7486 0.7486 0.2514 1.0000\n S S2 1.0000 0.2514 0.7486 0.2514 1.0000\n S S3 1.0000 0.7486 0.2514 0.2514 1.0000\n S S4 1.0000 0.2514 0.2514 0.7486 1.0000\n S S5 1.0000 0.7486 0.2514 0.7486 1.0000\n S S6 1.0000 0.2514 0.7486 0.7486 1.0000\n S S7 1.0000 0.7500 0.7500 0.7500 1.0000\n S S8 1.0000 0.2500 0.2500 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Gd8MgAlNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6380\n_cell_length_b 9.6459\n_cell_length_c 9.6376\n_cell_angle_alpha 89.9771\n_cell_angle_beta 59.5857\n_cell_angle_gamma 119.5945\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd8MgAlNi2\n_chemical_formula_sum 'Gd16 Mg2 Al2 Ni4'\n_cell_volume 633.3158\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6930 0.3480 0.9574 1\n Gd Gd1 1 0.3058 0.3481 0.3457 1\n Gd Gd2 1 0.3018 0.9547 0.3473 1\n Gd Gd3 1 0.6981 0.3512 0.3484 1\n Gd Gd4 1 0.3795 0.1904 0.8108 1\n Gd Gd5 1 0.9989 0.8100 0.8100 1\n Gd Gd6 1 0.0019 0.1870 0.8135 1\n Gd Gd7 1 0.6202 0.8092 0.1879 1\n Gd Gd8 1 0.0008 0.1898 0.1899 1\n Gd Gd9 1 0.0012 0.8070 0.1933 1\n Gd Gd10 1 0.1288 0.5638 0.9397 1\n Gd Gd11 1 0.4959 0.9314 0.9405 1\n Gd Gd12 1 0.4995 0.5646 0.9373 1\n Gd Gd13 1 0.8693 0.9307 0.5656 1\n Gd Gd14 1 0.5032 0.5637 0.5657 1\n Gd Gd15 1 0.4990 0.9343 0.5655 1\n Mg Mg16 1 0.8456 0.2719 0.5745 1\n Mg Mg17 1 0.1544 0.5808 0.5734 1\n Al Al18 1 0.1552 0.5810 0.2631 1\n Al Al19 1 0.8462 0.5824 0.5720 1\n Ni Ni20 1 0.2844 0.1412 0.5733 1\n Ni Ni21 1 0.7159 0.1425 0.1421 1\n Ni Ni22 1 0.7182 0.5746 0.1414 1\n Ni Ni23 1 0.2832 0.1417 0.1419 1\n", + "output": "data_image0\n_chemical_formula_structural Gd15Mg2Al2Ni4\n_chemical_formula_sum \"Gd15 Mg2 Al2 Ni4\"\n_cell_length_a 9.6380\n_cell_length_b 9.6459\n_cell_length_c 9.6376\n_cell_angle_alpha 89.9771\n_cell_angle_beta 59.5857\n_cell_angle_gamma 119.5945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6930 0.3480 0.9574 1.0000\n Gd Gd2 1.0000 0.3058 0.3481 0.3457 1.0000\n Gd Gd3 1.0000 0.3018 0.9547 0.3473 1.0000\n Gd Gd4 1.0000 0.6981 0.3512 0.3484 1.0000\n Gd Gd5 1.0000 0.3795 0.1904 0.8108 1.0000\n Gd Gd6 1.0000 0.9989 0.8100 0.8100 1.0000\n Gd Gd7 1.0000 0.0019 0.1870 0.8135 1.0000\n Gd Gd8 1.0000 0.0008 0.1898 0.1899 1.0000\n Gd Gd9 1.0000 0.0012 0.8070 0.1933 1.0000\n Gd Gd10 1.0000 0.1288 0.5638 0.9397 1.0000\n Gd Gd11 1.0000 0.4959 0.9314 0.9405 1.0000\n Gd Gd12 1.0000 0.4995 0.5646 0.9373 1.0000\n Gd Gd13 1.0000 0.8693 0.9307 0.5656 1.0000\n Gd Gd14 1.0000 0.5032 0.5637 0.5657 1.0000\n Gd Gd15 1.0000 0.4990 0.9343 0.5655 1.0000\n Mg Mg1 1.0000 0.8456 0.2719 0.5745 1.0000\n Mg Mg2 1.0000 0.1544 0.5808 0.5734 1.0000\n Al Al1 1.0000 0.1552 0.5810 0.2631 1.0000\n Al Al2 1.0000 0.8462 0.5824 0.5720 1.0000\n Ni Ni1 1.0000 0.2844 0.1412 0.5733 1.0000\n Ni Ni2 1.0000 0.7159 0.1425 0.1421 1.0000\n Ni Ni3 1.0000 0.7182 0.5746 0.1414 1.0000\n Ni Ni4 1.0000 0.2832 0.1417 0.1419 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Gd(Fe5Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7324\n_cell_length_b 6.3608\n_cell_length_c 6.3608\n_cell_angle_alpha 98.3601\n_cell_angle_beta 111.8388\n_cell_angle_gamma 68.1612\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Gd(Fe5Si)2\n_chemical_formula_sum 'Gd1 Fe10 Si2'\n_cell_volume 164.9673\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.6385 0.3615 0.6385 1\n Fe Fe2 1 0.3615 0.6385 0.3615 1\n Fe Fe3 1 0.0000 0.3549 0.3549 1\n Fe Fe4 1 0.0000 0.6451 0.6451 1\n Fe Fe5 1 0.5000 0.7888 0.7888 1\n Fe Fe6 1 0.5000 0.2112 0.2112 1\n Fe Fe7 1 0.5000 0.0000 0.5000 1\n Fe Fe8 1 0.0000 0.0000 0.5000 1\n Fe Fe9 1 0.5000 0.5000 0.0000 1\n Fe Fe10 1 0.0000 0.5000 0.0000 1\n Si Si11 1 0.7370 0.7630 0.2370 1\n Si Si12 1 0.2630 0.2370 0.7630 1\n", + "output": "data_image0\n_chemical_formula_structural GdFe10Si\n_chemical_formula_sum \"Gd1 Fe10 Si1\"\n_cell_length_a 4.7324\n_cell_length_b 6.3608\n_cell_length_c 6.3608\n_cell_angle_alpha 98.3601\n_cell_angle_beta 111.8388\n_cell_angle_gamma 68.1612\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.6385 0.3615 0.6385 1.0000\n Fe Fe2 1.0000 0.3615 0.6385 0.3615 1.0000\n Fe Fe3 1.0000 0.0000 0.3549 0.3549 1.0000\n Fe Fe4 1.0000 0.0000 0.6451 0.6451 1.0000\n Fe Fe5 1.0000 0.5000 0.7888 0.7888 1.0000\n Fe Fe6 1.0000 0.5000 0.2112 0.2112 1.0000\n Fe Fe7 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe8 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe9 1.0000 0.5000 0.5000 0.0000 1.0000\n Fe Fe10 1.0000 0.0000 0.5000 0.0000 1.0000\n Si Si1 1.0000 0.2630 0.2370 0.7630 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GaP2C3N2O8F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.5236\n_cell_length_b 9.5236\n_cell_length_c 7.3223\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.9348\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP2C3N2O8F\n_chemical_formula_sum 'Ga2 P4 C6 N4 O16 F2'\n_cell_volume 611.6242\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0000 0.0000 0.0000 1\n Ga Ga1 1 0.0000 0.0000 0.5000 1\n P P2 1 0.7303 0.0001 0.7500 1\n P P3 1 0.0001 0.7303 0.2500 1\n P P4 1 0.2697 0.9999 0.2500 1\n P P5 1 0.9999 0.2697 0.7500 1\n C C6 1 0.6003 0.3997 0.7500 1\n C C7 1 0.3997 0.6003 0.2500 1\n C C8 1 0.4866 0.2663 0.7500 1\n C C9 1 0.2663 0.4866 0.2500 1\n C C10 1 0.5134 0.7337 0.2500 1\n C C11 1 0.7337 0.5134 0.7500 1\n N N12 1 0.3839 0.1429 0.7500 1\n N N13 1 0.1429 0.3839 0.2500 1\n N N14 1 0.6161 0.8571 0.2500 1\n N N15 1 0.8571 0.6161 0.7500 1\n O O16 1 0.7856 0.9437 0.5777 1\n O O17 1 0.9437 0.7856 0.4223 1\n O O18 1 0.7856 0.9437 0.9223 1\n O O19 1 0.9437 0.7856 0.0777 1\n O O20 1 0.2144 0.0563 0.4223 1\n O O21 1 0.0563 0.2144 0.5777 1\n O O22 1 0.2144 0.0563 0.0777 1\n O O23 1 0.0563 0.2144 0.9223 1\n O O24 1 0.5595 0.9552 0.7500 1\n O O25 1 0.9552 0.5595 0.2500 1\n O O26 1 0.4405 0.0448 0.2500 1\n O O27 1 0.0448 0.4405 0.7500 1\n O O28 1 0.8141 0.1859 0.7500 1\n O O29 1 0.1859 0.8141 0.2500 1\n O O30 1 0.2184 0.7816 0.7500 1\n O O31 1 0.7816 0.2184 0.2500 1\n F F32 1 0.0477 0.9523 0.7500 1\n F F33 1 0.9523 0.0477 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ga2P4C6N4O15F2\n_chemical_formula_sum \"Ga2 P4 C6 N4 O15 F2\"\n_cell_length_a 9.5236\n_cell_length_b 9.5236\n_cell_length_c 7.3223\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.9348\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga2 1.0000 0.0000 0.0000 0.5000 1.0000\n P P1 1.0000 0.7303 0.0001 0.7500 1.0000\n P P2 1.0000 0.0001 0.7303 0.2500 1.0000\n P P3 1.0000 0.2697 0.9999 0.2500 1.0000\n P P4 1.0000 0.9999 0.2697 0.7500 1.0000\n C C1 1.0000 0.6003 0.3997 0.7500 1.0000\n C C2 1.0000 0.3997 0.6003 0.2500 1.0000\n C C3 1.0000 0.4866 0.2663 0.7500 1.0000\n C C4 1.0000 0.2663 0.4866 0.2500 1.0000\n C C5 1.0000 0.5134 0.7337 0.2500 1.0000\n C C6 1.0000 0.7337 0.5134 0.7500 1.0000\n N N1 1.0000 0.3839 0.1429 0.7500 1.0000\n N N2 1.0000 0.1429 0.3839 0.2500 1.0000\n N N3 1.0000 0.6161 0.8571 0.2500 1.0000\n N N4 1.0000 0.8571 0.6161 0.7500 1.0000\n O O1 1.0000 0.7856 0.9437 0.5777 1.0000\n O O2 1.0000 0.9437 0.7856 0.4223 1.0000\n O O3 1.0000 0.7856 0.9437 0.9223 1.0000\n O O4 1.0000 0.9437 0.7856 0.0777 1.0000\n O O5 1.0000 0.2144 0.0563 0.4223 1.0000\n O O6 1.0000 0.0563 0.2144 0.5777 1.0000\n O O7 1.0000 0.2144 0.0563 0.0777 1.0000\n O O8 1.0000 0.0563 0.2144 0.9223 1.0000\n O O9 1.0000 0.5595 0.9552 0.7500 1.0000\n O O10 1.0000 0.4405 0.0448 0.2500 1.0000\n O O11 1.0000 0.0448 0.4405 0.7500 1.0000\n O O12 1.0000 0.8141 0.1859 0.7500 1.0000\n O O13 1.0000 0.1859 0.8141 0.2500 1.0000\n O O14 1.0000 0.2184 0.7816 0.7500 1.0000\n O O15 1.0000 0.7816 0.2184 0.2500 1.0000\n F F1 1.0000 0.0477 0.9523 0.7500 1.0000\n F F2 1.0000 0.9523 0.0477 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Eu2FeSbO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4011\n_cell_length_b 7.4011\n_cell_length_c 7.4011\n_cell_angle_alpha 120.5468\n_cell_angle_beta 119.4876\n_cell_angle_gamma 89.9726\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2FeSbO7\n_chemical_formula_sum 'Eu4 Fe2 Sb2 O14'\n_cell_volume 286.5629\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0000 0.0000 0.5000 1\n Eu Eu1 1 0.0000 0.5000 0.0000 1\n Eu Eu2 1 0.0000 0.0000 0.0000 1\n Eu Eu3 1 0.5000 0.0000 0.5000 1\n Fe Fe4 1 0.5000 0.5000 0.5000 1\n Fe Fe5 1 0.5000 0.0000 0.0000 1\n Sb Sb6 1 0.5000 0.5000 0.0000 1\n Sb Sb7 1 0.0000 0.5000 0.5000 1\n O O8 1 0.1245 0.8745 0.2500 1\n O O9 1 0.8755 0.1255 0.7500 1\n O O10 1 0.4210 0.1710 0.2500 1\n O O11 1 0.8282 0.5782 0.2500 1\n O O12 1 0.4201 0.5773 0.2460 1\n O O13 1 0.8313 0.1741 0.2540 1\n O O14 1 0.4201 0.1741 0.8428 1\n O O15 1 0.8313 0.5773 0.6572 1\n O O16 1 0.5790 0.8290 0.7500 1\n O O17 1 0.1718 0.4218 0.7500 1\n O O18 1 0.5799 0.4227 0.7540 1\n O O19 1 0.1687 0.8259 0.7460 1\n O O20 1 0.5799 0.8259 0.1572 1\n O O21 1 0.1687 0.4227 0.3428 1\n", + "output": "data_image0\n_chemical_formula_structural Eu4Fe2Sb2O13\n_chemical_formula_sum \"Eu4 Fe2 Sb2 O13\"\n_cell_length_a 7.4011\n_cell_length_b 7.4011\n_cell_length_c 7.4011\n_cell_angle_alpha 120.5468\n_cell_angle_beta 119.4876\n_cell_angle_gamma 89.9726\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.0000 0.0000 0.5000 1.0000\n Eu Eu2 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu3 1.0000 0.0000 0.0000 0.0000 1.0000\n Eu Eu4 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.0000 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1245 0.8745 0.2500 1.0000\n O O2 1.0000 0.4210 0.1710 0.2500 1.0000\n O O3 1.0000 0.8282 0.5782 0.2500 1.0000\n O O4 1.0000 0.4201 0.5773 0.2460 1.0000\n O O5 1.0000 0.8313 0.1741 0.2540 1.0000\n O O6 1.0000 0.4201 0.1741 0.8428 1.0000\n O O7 1.0000 0.8313 0.5773 0.6572 1.0000\n O O8 1.0000 0.5790 0.8290 0.7500 1.0000\n O O9 1.0000 0.1718 0.4218 0.7500 1.0000\n O O10 1.0000 0.5799 0.4227 0.7540 1.0000\n O O11 1.0000 0.1687 0.8259 0.7460 1.0000\n O O12 1.0000 0.5799 0.8259 0.1572 1.0000\n O O13 1.0000 0.1687 0.4227 0.3428 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_DyCrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7012\n_cell_length_b 12.9915\n_cell_length_c 16.2042\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCrS3\n_chemical_formula_sum 'Dy8 Cr8 S24'\n_cell_volume 779.1695\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5000 0.2584 0.8943 1\n Dy Dy1 1 0.5000 0.7416 0.1057 1\n Dy Dy2 1 0.0000 0.2416 0.3943 1\n Dy Dy3 1 0.0000 0.7584 0.6057 1\n Dy Dy4 1 0.5000 0.6705 0.8463 1\n Dy Dy5 1 0.5000 0.3295 0.1537 1\n Dy Dy6 1 0.0000 0.8295 0.3463 1\n Dy Dy7 1 0.0000 0.1705 0.6537 1\n Cr Cr8 1 0.5000 0.0000 0.0000 1\n Cr Cr9 1 0.0000 0.5000 0.5000 1\n Cr Cr10 1 0.5000 0.0000 0.5000 1\n Cr Cr11 1 0.0000 0.5000 0.0000 1\n Cr Cr12 1 0.5000 0.5215 0.3164 1\n Cr Cr13 1 0.5000 0.4785 0.6836 1\n Cr Cr14 1 0.0000 0.9785 0.8164 1\n Cr Cr15 1 0.0000 0.0215 0.1836 1\n S S16 1 0.5000 0.8908 0.8840 1\n S S17 1 0.5000 0.1092 0.1160 1\n S S18 1 0.0000 0.6092 0.3840 1\n S S19 1 0.0000 0.3908 0.6160 1\n S S20 1 0.5000 0.5271 0.0952 1\n S S21 1 0.5000 0.4729 0.9048 1\n S S22 1 0.0000 0.9729 0.5952 1\n S S23 1 0.0000 0.0271 0.4048 1\n S S24 1 0.5000 0.8034 0.7141 1\n S S25 1 0.5000 0.1966 0.2859 1\n S S26 1 0.0000 0.6966 0.2141 1\n S S27 1 0.0000 0.3034 0.7859 1\n S S28 1 0.5000 0.9157 0.2368 1\n S S29 1 0.5000 0.0843 0.7632 1\n S S30 1 0.0000 0.5843 0.7368 1\n S S31 1 0.0000 0.4157 0.2632 1\n S S32 1 0.5000 0.5867 0.5688 1\n S S33 1 0.5000 0.4133 0.4312 1\n S S34 1 0.0000 0.9133 0.0688 1\n S S35 1 0.0000 0.0867 0.9312 1\n S S36 1 0.5000 0.8155 0.4715 1\n S S37 1 0.5000 0.1845 0.5285 1\n S S38 1 0.0000 0.6845 0.9715 1\n S S39 1 0.0000 0.3155 0.0285 1\n", + "output": "data_image0\n_chemical_formula_structural Dy8Cr8S23\n_chemical_formula_sum \"Dy8 Cr8 S23\"\n_cell_length_a 3.7012\n_cell_length_b 12.9915\n_cell_length_c 16.2042\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.5000 0.2584 0.8943 1.0000\n Dy Dy2 1.0000 0.5000 0.7416 0.1057 1.0000\n Dy Dy3 1.0000 0.0000 0.2416 0.3943 1.0000\n Dy Dy4 1.0000 0.0000 0.7584 0.6057 1.0000\n Dy Dy5 1.0000 0.5000 0.6705 0.8463 1.0000\n Dy Dy6 1.0000 0.5000 0.3295 0.1537 1.0000\n Dy Dy7 1.0000 0.0000 0.8295 0.3463 1.0000\n Dy Dy8 1.0000 0.0000 0.1705 0.6537 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.5000 0.0000 0.5000 1.0000\n Cr Cr4 1.0000 0.0000 0.5000 0.0000 1.0000\n Cr Cr5 1.0000 0.5000 0.5215 0.3164 1.0000\n Cr Cr6 1.0000 0.5000 0.4785 0.6836 1.0000\n Cr Cr7 1.0000 0.0000 0.9785 0.8164 1.0000\n Cr Cr8 1.0000 0.0000 0.0215 0.1836 1.0000\n S S1 1.0000 0.5000 0.8908 0.8840 1.0000\n S S2 1.0000 0.5000 0.1092 0.1160 1.0000\n S S3 1.0000 0.0000 0.6092 0.3840 1.0000\n S S4 1.0000 0.0000 0.3908 0.6160 1.0000\n S S5 1.0000 0.5000 0.5271 0.0952 1.0000\n S S6 1.0000 0.5000 0.4729 0.9048 1.0000\n S S7 1.0000 0.0000 0.9729 0.5952 1.0000\n S S8 1.0000 0.0000 0.0271 0.4048 1.0000\n S S9 1.0000 0.5000 0.8034 0.7141 1.0000\n S S10 1.0000 0.5000 0.1966 0.2859 1.0000\n S S11 1.0000 0.0000 0.6966 0.2141 1.0000\n S S12 1.0000 0.0000 0.3034 0.7859 1.0000\n S S13 1.0000 0.5000 0.0843 0.7632 1.0000\n S S14 1.0000 0.0000 0.5843 0.7368 1.0000\n S S15 1.0000 0.0000 0.4157 0.2632 1.0000\n S S16 1.0000 0.5000 0.5867 0.5688 1.0000\n S S17 1.0000 0.5000 0.4133 0.4312 1.0000\n S S18 1.0000 0.0000 0.9133 0.0688 1.0000\n S S19 1.0000 0.0000 0.0867 0.9312 1.0000\n S S20 1.0000 0.5000 0.8155 0.4715 1.0000\n S S21 1.0000 0.5000 0.1845 0.5285 1.0000\n S S22 1.0000 0.0000 0.6845 0.9715 1.0000\n S S23 1.0000 0.0000 0.3155 0.0285 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_DyScSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1482\n_cell_length_b 8.5842\n_cell_length_c 9.1219\n_cell_angle_alpha 122.1069\n_cell_angle_beta 89.9981\n_cell_angle_gamma 90.0097\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyScSi\n_chemical_formula_sum 'Dy6 Sc6 Si6'\n_cell_volume 407.7964\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.7501 0.2766 0.9772 1\n Dy Dy1 1 0.7500 0.7235 0.7007 1\n Dy Dy2 1 0.7500 0.9999 0.3118 1\n Dy Dy3 1 0.2499 0.7464 0.9964 1\n Dy Dy4 1 0.2500 0.2539 0.2500 1\n Dy Dy5 1 0.2500 0.0000 0.7549 1\n Sc Sc6 1 0.4992 0.3081 0.6576 1\n Sc Sc7 1 0.4991 0.6918 0.3494 1\n Sc Sc8 1 0.0009 0.6919 0.3494 1\n Sc Sc9 1 0.0009 0.3082 0.6576 1\n Sc Sc10 1 0.7499 0.6478 0.9964 1\n Sc Sc11 1 0.7501 0.3517 0.3482 1\n Si Si12 1 0.5597 0.0001 0.0250 1\n Si Si13 1 0.9403 0.0002 0.0250 1\n Si Si14 1 0.7500 0.9999 0.6216 1\n Si Si15 1 0.2501 0.4062 0.9862 1\n Si Si16 1 0.2500 0.5939 0.5801 1\n Si Si17 1 0.2500 1.0000 0.4124 1\n", + "output": "data_image0\n_chemical_formula_structural Dy6Sc6Si5\n_chemical_formula_sum \"Dy6 Sc6 Si5\"\n_cell_length_a 6.1482\n_cell_length_b 8.5842\n_cell_length_c 9.1219\n_cell_angle_alpha 122.1069\n_cell_angle_beta 89.9981\n_cell_angle_gamma 90.0097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.7501 0.2766 0.9772 1.0000\n Dy Dy2 1.0000 0.7500 0.7235 0.7007 1.0000\n Dy Dy3 1.0000 0.7500 0.9999 0.3118 1.0000\n Dy Dy4 1.0000 0.2499 0.7464 0.9964 1.0000\n Dy Dy5 1.0000 0.2500 0.2539 0.2500 1.0000\n Dy Dy6 1.0000 0.2500 0.0000 0.7549 1.0000\n Sc Sc1 1.0000 0.4992 0.3081 0.6576 1.0000\n Sc Sc2 1.0000 0.4991 0.6918 0.3494 1.0000\n Sc Sc3 1.0000 0.0009 0.6919 0.3494 1.0000\n Sc Sc4 1.0000 0.0009 0.3082 0.6576 1.0000\n Sc Sc5 1.0000 0.7499 0.6478 0.9964 1.0000\n Sc Sc6 1.0000 0.7501 0.3517 0.3482 1.0000\n Si Si1 1.0000 0.5597 0.0001 0.0250 1.0000\n Si Si2 1.0000 0.9403 0.0002 0.0250 1.0000\n Si Si3 1.0000 0.2501 0.4062 0.9862 1.0000\n Si Si4 1.0000 0.2500 0.5939 0.5801 1.0000\n Si Si5 1.0000 0.2500 1.0000 0.4124 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CuH18PdC4N4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1549\n_cell_length_b 7.3831\n_cell_length_c 9.0982\n_cell_angle_alpha 66.6051\n_cell_angle_beta 66.8459\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuH18PdC4N4O11\n_chemical_formula_sum 'Cu1 H18 Pd1 C4 N4 O11'\n_cell_volume 398.5744\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5214 0.5000 0.0000 1\n H H1 1 0.7836 0.1901 0.8314 1\n H H2 1 0.3876 0.9805 0.8287 1\n H H3 1 0.6150 0.8099 0.1686 1\n H H4 1 0.2163 0.0195 0.1713 1\n H H5 1 0.0107 0.1889 0.6845 1\n H H6 1 0.3043 0.1252 0.6841 1\n H H7 1 0.6952 0.8111 0.3155 1\n H H8 1 0.9884 0.8748 0.3159 1\n H H9 1 0.8265 0.9847 0.7985 1\n H H10 1 0.3759 0.2171 0.7979 1\n H H11 1 0.6250 0.0153 0.2015 1\n H H12 1 0.1738 0.7829 0.2021 1\n H H13 1 0.7887 0.1901 0.4030 1\n H H14 1 0.8131 0.4057 0.3953 1\n H H15 1 0.1917 0.8099 0.5970 1\n H H16 1 0.2084 0.5943 0.6047 1\n H H17 1 0.9628 0.5523 0.8910 1\n H H18 1 0.8538 0.4477 0.1090 1\n Pd Pd19 1 0.0006 0.0000 0.0000 1\n C C20 1 0.3240 0.4316 0.3484 1\n C C21 1 0.3212 0.2226 0.3464 1\n C C22 1 0.6724 0.5684 0.6516 1\n C C23 1 0.6676 0.7774 0.6536 1\n N N24 1 0.8921 0.1019 0.8067 1\n N N25 1 0.3021 0.0918 0.8060 1\n N N26 1 0.6989 0.8981 0.1933 1\n N N27 1 0.1080 0.9082 0.1940 1\n O O28 1 0.2554 0.4380 0.4945 1\n O O29 1 0.2461 0.0712 0.4911 1\n O O30 1 0.7499 0.5620 0.5055 1\n O O31 1 0.7371 0.9288 0.5089 1\n O O32 1 0.8476 0.3329 0.3206 1\n O O33 1 0.1682 0.6671 0.6794 1\n O O34 1 0.3981 0.5848 0.1950 1\n O O35 1 0.3999 0.2228 0.1917 1\n O O36 1 0.5931 0.4152 0.8050 1\n O O37 1 0.5917 0.7772 0.8083 1\n O O38 1 0.8304 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural CuH17PdC4N4O11\n_chemical_formula_sum \"Cu1 H17 Pd1 C4 N4 O11\"\n_cell_length_a 7.1549\n_cell_length_b 7.3831\n_cell_length_c 9.0982\n_cell_angle_alpha 66.6051\n_cell_angle_beta 66.8459\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5214 0.5000 0.0000 1.0000\n H H1 1.0000 0.7836 0.1901 0.8314 1.0000\n H H2 1.0000 0.3876 0.9805 0.8287 1.0000\n H H3 1.0000 0.6150 0.8099 0.1686 1.0000\n H H4 1.0000 0.2163 0.0195 0.1713 1.0000\n H H5 1.0000 0.0107 0.1889 0.6845 1.0000\n H H6 1.0000 0.3043 0.1252 0.6841 1.0000\n H H7 1.0000 0.6952 0.8111 0.3155 1.0000\n H H8 1.0000 0.9884 0.8748 0.3159 1.0000\n H H9 1.0000 0.8265 0.9847 0.7985 1.0000\n H H10 1.0000 0.6250 0.0153 0.2015 1.0000\n H H11 1.0000 0.1738 0.7829 0.2021 1.0000\n H H12 1.0000 0.7887 0.1901 0.4030 1.0000\n H H13 1.0000 0.8131 0.4057 0.3953 1.0000\n H H14 1.0000 0.1917 0.8099 0.5970 1.0000\n H H15 1.0000 0.2084 0.5943 0.6047 1.0000\n H H16 1.0000 0.9628 0.5523 0.8910 1.0000\n H H17 1.0000 0.8538 0.4477 0.1090 1.0000\n Pd Pd1 1.0000 0.0006 0.0000 0.0000 1.0000\n C C1 1.0000 0.3240 0.4316 0.3484 1.0000\n C C2 1.0000 0.3212 0.2226 0.3464 1.0000\n C C3 1.0000 0.6724 0.5684 0.6516 1.0000\n C C4 1.0000 0.6676 0.7774 0.6536 1.0000\n N N1 1.0000 0.8921 0.1019 0.8067 1.0000\n N N2 1.0000 0.3021 0.0918 0.8060 1.0000\n N N3 1.0000 0.6989 0.8981 0.1933 1.0000\n N N4 1.0000 0.1080 0.9082 0.1940 1.0000\n O O1 1.0000 0.2554 0.4380 0.4945 1.0000\n O O2 1.0000 0.2461 0.0712 0.4911 1.0000\n O O3 1.0000 0.7499 0.5620 0.5055 1.0000\n O O4 1.0000 0.7371 0.9288 0.5089 1.0000\n O O5 1.0000 0.8476 0.3329 0.3206 1.0000\n O O6 1.0000 0.1682 0.6671 0.6794 1.0000\n O O7 1.0000 0.3981 0.5848 0.1950 1.0000\n O O8 1.0000 0.3999 0.2228 0.1917 1.0000\n O O9 1.0000 0.5931 0.4152 0.8050 1.0000\n O O10 1.0000 0.5917 0.7772 0.8083 1.0000\n O O11 1.0000 0.8304 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cr12As5C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2187\n_cell_length_b 6.4544\n_cell_length_c 11.1814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr12As5C\n_chemical_formula_sum 'Cr12 As5 C1'\n_cell_volume 232.2890\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0000 0.7276 0.5000 1\n Cr Cr1 1 0.0000 0.2647 0.0000 1\n Cr Cr2 1 0.0000 0.3864 0.3895 1\n Cr Cr3 1 0.0000 0.8692 0.8634 1\n Cr Cr4 1 0.0000 0.8692 0.1366 1\n Cr Cr5 1 0.0000 0.3864 0.6106 1\n Cr Cr6 1 0.5000 0.1298 0.5000 1\n Cr Cr7 1 0.5000 0.5995 0.0000 1\n Cr Cr8 1 0.5000 0.2041 0.2057 1\n Cr Cr9 1 0.5000 0.6788 0.6784 1\n Cr Cr10 1 0.5000 0.6788 0.3216 1\n Cr Cr11 1 0.5000 0.2041 0.7943 1\n As As12 1 0.0000 0.9985 0.3400 1\n As As13 1 0.0000 0.5018 0.8268 1\n As As14 1 0.0000 0.5018 0.1732 1\n As As15 1 0.0000 0.9985 0.6600 1\n As As16 1 0.5000 0.9973 0.0000 1\n C C17 1 0.5000 0.5033 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Cr11As5C\n_chemical_formula_sum \"Cr11 As5 C1\"\n_cell_length_a 3.2187\n_cell_length_b 6.4544\n_cell_length_c 11.1814\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0000 0.7276 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.2647 0.0000 1.0000\n Cr Cr3 1.0000 0.0000 0.3864 0.3895 1.0000\n Cr Cr4 1.0000 0.0000 0.8692 0.8634 1.0000\n Cr Cr5 1.0000 0.0000 0.3864 0.6106 1.0000\n Cr Cr6 1.0000 0.5000 0.1298 0.5000 1.0000\n Cr Cr7 1.0000 0.5000 0.5995 0.0000 1.0000\n Cr Cr8 1.0000 0.5000 0.2041 0.2057 1.0000\n Cr Cr9 1.0000 0.5000 0.6788 0.6784 1.0000\n Cr Cr10 1.0000 0.5000 0.6788 0.3216 1.0000\n Cr Cr11 1.0000 0.5000 0.2041 0.7943 1.0000\n As As1 1.0000 0.0000 0.9985 0.3400 1.0000\n As As2 1.0000 0.0000 0.5018 0.8268 1.0000\n As As3 1.0000 0.0000 0.5018 0.1732 1.0000\n As As4 1.0000 0.0000 0.9985 0.6600 1.0000\n As As5 1.0000 0.5000 0.9973 0.0000 1.0000\n C C1 1.0000 0.5000 0.5033 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CrAgSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4566\n_cell_length_b 7.4566\n_cell_length_c 7.4566\n_cell_angle_alpha 120.8838\n_cell_angle_beta 118.9358\n_cell_angle_gamma 90.1646\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgSnS4\n_chemical_formula_sum 'Cr2 Ag2 Sn2 S8'\n_cell_volume 293.4549\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.0000 0.0000 1\n Cr Cr1 1 0.5000 0.5000 0.5000 1\n Ag Ag2 1 0.8848 0.6348 0.2500 1\n Ag Ag3 1 0.1152 0.3652 0.7500 1\n Sn Sn4 1 0.5000 0.0000 0.5000 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n S S6 1 0.7300 0.7400 0.5100 1\n S S7 1 0.7300 0.2200 0.9900 1\n S S8 1 0.7185 0.7550 0.9634 1\n S S9 1 0.2916 0.7550 0.5366 1\n S S10 1 0.2700 0.2600 0.4900 1\n S S11 1 0.2700 0.7800 0.0100 1\n S S12 1 0.2815 0.2450 0.0366 1\n S S13 1 0.7084 0.2450 0.4634 1\n", + "output": "data_image0\n_chemical_formula_structural Cr2Ag2SnS8\n_chemical_formula_sum \"Cr2 Ag2 Sn1 S8\"\n_cell_length_a 7.4566\n_cell_length_b 7.4566\n_cell_length_c 7.4566\n_cell_angle_alpha 120.8838\n_cell_angle_beta 118.9358\n_cell_angle_gamma 90.1646\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ag Ag1 1.0000 0.8848 0.6348 0.2500 1.0000\n Ag Ag2 1.0000 0.1152 0.3652 0.7500 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.5000 1.0000\n S S1 1.0000 0.7300 0.7400 0.5100 1.0000\n S S2 1.0000 0.7300 0.2200 0.9900 1.0000\n S S3 1.0000 0.7185 0.7550 0.9634 1.0000\n S S4 1.0000 0.2916 0.7550 0.5366 1.0000\n S S5 1.0000 0.2700 0.2600 0.4900 1.0000\n S S6 1.0000 0.2700 0.7800 0.0100 1.0000\n S S7 1.0000 0.2815 0.2450 0.0366 1.0000\n S S8 1.0000 0.7084 0.2450 0.4634 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CoH15Br2(N3O)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9257\n_cell_length_b 6.8439\n_cell_length_c 11.0435\n_cell_angle_alpha 86.0682\n_cell_angle_beta 85.7564\n_cell_angle_gamma 80.7579\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH15Br2(N3O)2\n_chemical_formula_sum 'Co2 H30 Br4 N12 O4'\n_cell_volume 514.3841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.7001 0.2943 0.7501 1\n Co Co1 1 0.2999 0.7057 0.2499 1\n H H2 1 0.5694 0.9787 0.7089 1\n H H3 1 0.0082 0.4107 0.8074 1\n H H4 1 0.4306 0.0213 0.2911 1\n H H5 1 0.9918 0.5893 0.1926 1\n H H6 1 0.5304 0.2807 0.9597 1\n H H7 1 0.7131 0.4651 0.5415 1\n H H8 1 0.4696 0.7193 0.0403 1\n H H9 1 0.2869 0.5349 0.4585 1\n H H10 1 0.4076 0.1769 0.6833 1\n H H11 1 0.8232 0.5931 0.8070 1\n H H12 1 0.5924 0.8231 0.3167 1\n H H13 1 0.1768 0.4069 0.1930 1\n H H14 1 0.7223 0.3926 0.9646 1\n H H15 1 0.6145 0.2634 0.5335 1\n H H16 1 0.2777 0.6074 0.0354 1\n H H17 1 0.3855 0.7366 0.4665 1\n H H18 1 0.4360 0.0871 0.8236 1\n H H19 1 0.9412 0.5298 0.6773 1\n H H20 1 0.5640 0.9129 0.1764 1\n H H21 1 0.0588 0.4702 0.3227 1\n H H22 1 0.7493 0.1495 0.9664 1\n H H23 1 0.8534 0.2487 0.5361 1\n H H24 1 0.2507 0.8505 0.0336 1\n H H25 1 0.1466 0.7513 0.4639 1\n H H26 1 0.0489 0.1054 0.7237 1\n H H27 1 0.9511 0.8946 0.2763 1\n H H28 1 0.8942 0.9714 0.6811 1\n H H29 1 0.1058 0.0286 0.3189 1\n H H30 1 0.9246 0.9822 0.8278 1\n H H31 1 0.0754 0.0178 0.1722 1\n Br Br32 1 0.7790 0.8092 0.5135 1\n Br Br33 1 0.1820 0.2211 0.9834 1\n Br Br34 1 0.2210 0.1908 0.4865 1\n Br Br35 1 0.8180 0.7789 0.0166 1\n N N36 1 0.4924 0.5129 0.7500 1\n N N37 1 0.5076 0.4871 0.2500 1\n N N38 1 0.5105 0.1126 0.7420 1\n N N39 1 0.8905 0.4746 0.7597 1\n N N40 1 0.4895 0.8874 0.2580 1\n N N41 1 0.1095 0.5254 0.2403 1\n N N42 1 0.6741 0.2773 0.9284 1\n N N43 1 0.7220 0.3191 0.5720 1\n N N44 1 0.3259 0.7227 0.0716 1\n N N45 1 0.2780 0.6809 0.4280 1\n N N46 1 0.9156 0.0639 0.7466 1\n N N47 1 0.0844 0.9361 0.2534 1\n O O48 1 0.4964 0.6522 0.8160 1\n O O49 1 0.3547 0.5150 0.6837 1\n O O50 1 0.5036 0.3478 0.1840 1\n O O51 1 0.6453 0.4850 0.3163 1\n", + "output": "data_image0\n_chemical_formula_structural Co2H29Br4N12O4\n_chemical_formula_sum \"Co2 H29 Br4 N12 O4\"\n_cell_length_a 6.9257\n_cell_length_b 6.8439\n_cell_length_c 11.0435\n_cell_angle_alpha 86.0682\n_cell_angle_beta 85.7564\n_cell_angle_gamma 80.7579\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.7001 0.2943 0.7501 1.0000\n Co Co2 1.0000 0.2999 0.7057 0.2499 1.0000\n H H1 1.0000 0.5694 0.9787 0.7089 1.0000\n H H2 1.0000 0.0082 0.4107 0.8074 1.0000\n H H3 1.0000 0.9918 0.5893 0.1926 1.0000\n H H4 1.0000 0.5304 0.2807 0.9597 1.0000\n H H5 1.0000 0.7131 0.4651 0.5415 1.0000\n H H6 1.0000 0.4696 0.7193 0.0403 1.0000\n H H7 1.0000 0.2869 0.5349 0.4585 1.0000\n H H8 1.0000 0.4076 0.1769 0.6833 1.0000\n H H9 1.0000 0.8232 0.5931 0.8070 1.0000\n H H10 1.0000 0.5924 0.8231 0.3167 1.0000\n H H11 1.0000 0.1768 0.4069 0.1930 1.0000\n H H12 1.0000 0.7223 0.3926 0.9646 1.0000\n H H13 1.0000 0.6145 0.2634 0.5335 1.0000\n H H14 1.0000 0.2777 0.6074 0.0354 1.0000\n H H15 1.0000 0.3855 0.7366 0.4665 1.0000\n H H16 1.0000 0.4360 0.0871 0.8236 1.0000\n H H17 1.0000 0.9412 0.5298 0.6773 1.0000\n H H18 1.0000 0.5640 0.9129 0.1764 1.0000\n H H19 1.0000 0.0588 0.4702 0.3227 1.0000\n H H20 1.0000 0.7493 0.1495 0.9664 1.0000\n H H21 1.0000 0.8534 0.2487 0.5361 1.0000\n H H22 1.0000 0.2507 0.8505 0.0336 1.0000\n H H23 1.0000 0.1466 0.7513 0.4639 1.0000\n H H24 1.0000 0.0489 0.1054 0.7237 1.0000\n H H25 1.0000 0.9511 0.8946 0.2763 1.0000\n H H26 1.0000 0.8942 0.9714 0.6811 1.0000\n H H27 1.0000 0.1058 0.0286 0.3189 1.0000\n H H28 1.0000 0.9246 0.9822 0.8278 1.0000\n H H29 1.0000 0.0754 0.0178 0.1722 1.0000\n Br Br1 1.0000 0.7790 0.8092 0.5135 1.0000\n Br Br2 1.0000 0.1820 0.2211 0.9834 1.0000\n Br Br3 1.0000 0.2210 0.1908 0.4865 1.0000\n Br Br4 1.0000 0.8180 0.7789 0.0166 1.0000\n N N1 1.0000 0.4924 0.5129 0.7500 1.0000\n N N2 1.0000 0.5076 0.4871 0.2500 1.0000\n N N3 1.0000 0.5105 0.1126 0.7420 1.0000\n N N4 1.0000 0.8905 0.4746 0.7597 1.0000\n N N5 1.0000 0.4895 0.8874 0.2580 1.0000\n N N6 1.0000 0.1095 0.5254 0.2403 1.0000\n N N7 1.0000 0.6741 0.2773 0.9284 1.0000\n N N8 1.0000 0.7220 0.3191 0.5720 1.0000\n N N9 1.0000 0.3259 0.7227 0.0716 1.0000\n N N10 1.0000 0.2780 0.6809 0.4280 1.0000\n N N11 1.0000 0.9156 0.0639 0.7466 1.0000\n N N12 1.0000 0.0844 0.9361 0.2534 1.0000\n O O1 1.0000 0.4964 0.6522 0.8160 1.0000\n O O2 1.0000 0.3547 0.5150 0.6837 1.0000\n O O3 1.0000 0.5036 0.3478 0.1840 1.0000\n O O4 1.0000 0.6453 0.4850 0.3163 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaYTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3731\n_cell_length_b 5.5866\n_cell_length_c 7.7174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYTi2O6\n_chemical_formula_sum 'Ca2 Y2 Ti4 O12'\n_cell_volume 231.6573\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9881 0.8044 0.5000 1\n Ca Ca1 1 0.4881 0.1956 0.0000 1\n Y Y2 1 0.5155 0.3133 0.5000 1\n Y Y3 1 0.0155 0.6867 0.0000 1\n Ti Ti4 1 0.0003 0.2471 0.7505 1\n Ti Ti5 1 0.5003 0.7529 0.2505 1\n Ti Ti6 1 0.0003 0.2471 0.2495 1\n Ti Ti7 1 0.5003 0.7529 0.7495 1\n O O8 1 0.1932 0.9467 0.1978 1\n O O9 1 0.2954 0.4582 0.7970 1\n O O10 1 0.7954 0.5418 0.7030 1\n O O11 1 0.6932 0.0533 0.3022 1\n O O12 1 0.7954 0.5418 0.2970 1\n O O13 1 0.6932 0.0533 0.6978 1\n O O14 1 0.1932 0.9467 0.8022 1\n O O15 1 0.2954 0.4582 0.2030 1\n O O16 1 0.4146 0.7187 0.5000 1\n O O17 1 0.1039 0.2219 0.5000 1\n O O18 1 0.6039 0.7781 0.0000 1\n O O19 1 0.9146 0.2813 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Y2Ti4O11\n_chemical_formula_sum \"Ca2 Y2 Ti4 O11\"\n_cell_length_a 5.3731\n_cell_length_b 5.5866\n_cell_length_c 7.7174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9881 0.8044 0.5000 1.0000\n Ca Ca2 1.0000 0.4881 0.1956 0.0000 1.0000\n Y Y1 1.0000 0.5155 0.3133 0.5000 1.0000\n Y Y2 1.0000 0.0155 0.6867 0.0000 1.0000\n Ti Ti1 1.0000 0.0003 0.2471 0.7505 1.0000\n Ti Ti2 1.0000 0.5003 0.7529 0.2505 1.0000\n Ti Ti3 1.0000 0.0003 0.2471 0.2495 1.0000\n Ti Ti4 1.0000 0.5003 0.7529 0.7495 1.0000\n O O1 1.0000 0.1932 0.9467 0.1978 1.0000\n O O2 1.0000 0.2954 0.4582 0.7970 1.0000\n O O3 1.0000 0.7954 0.5418 0.7030 1.0000\n O O4 1.0000 0.6932 0.0533 0.3022 1.0000\n O O5 1.0000 0.7954 0.5418 0.2970 1.0000\n O O6 1.0000 0.6932 0.0533 0.6978 1.0000\n O O7 1.0000 0.2954 0.4582 0.2030 1.0000\n O O8 1.0000 0.4146 0.7187 0.5000 1.0000\n O O9 1.0000 0.1039 0.2219 0.5000 1.0000\n O O10 1.0000 0.6039 0.7781 0.0000 1.0000\n O O11 1.0000 0.9146 0.2813 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaMg3(SiO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6803\n_cell_length_b 6.6803\n_cell_length_c 5.3168\n_cell_angle_alpha 76.9894\n_cell_angle_beta 76.9894\n_cell_angle_gamma 84.6398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg3(SiO3)4\n_chemical_formula_sum 'Ca1 Mg3 Si4 O12'\n_cell_volume 225.0169\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2997 0.7003 0.5000 1\n Mg Mg1 1 0.9066 0.0934 0.5000 1\n Mg Mg2 1 0.0954 0.9046 0.0000 1\n Mg Mg3 1 0.7456 0.2544 0.0000 1\n Si Si4 1 0.7996 0.6169 0.5003 1\n Si Si5 1 0.3831 0.2004 0.4997 1\n Si Si6 1 0.1956 0.3833 0.0073 1\n Si Si7 1 0.6167 0.8044 0.9927 1\n O O8 1 0.9714 0.7906 0.3981 1\n O O9 1 0.2094 0.0286 0.6019 1\n O O10 1 0.0239 0.2082 0.1054 1\n O O11 1 0.7918 0.9761 0.8946 1\n O O12 1 0.8677 0.3802 0.6103 1\n O O13 1 0.6198 0.1323 0.3897 1\n O O14 1 0.1107 0.6160 0.9233 1\n O O15 1 0.3840 0.8893 0.0767 1\n O O16 1 0.6637 0.6351 0.2642 1\n O O17 1 0.3649 0.3363 0.7358 1\n O O18 1 0.3255 0.3750 0.2422 1\n O O19 1 0.6250 0.6745 0.7578 1\n", + "output": "data_image0\n_chemical_formula_structural Mg3Si4O12\n_chemical_formula_sum \"Mg3 Si4 O12\"\n_cell_length_a 6.6803\n_cell_length_b 6.6803\n_cell_length_c 5.3168\n_cell_angle_alpha 76.9894\n_cell_angle_beta 76.9894\n_cell_angle_gamma 84.6398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9066 0.0934 0.5000 1.0000\n Mg Mg2 1.0000 0.0954 0.9046 0.0000 1.0000\n Mg Mg3 1.0000 0.7456 0.2544 0.0000 1.0000\n Si Si1 1.0000 0.7996 0.6169 0.5003 1.0000\n Si Si2 1.0000 0.3831 0.2004 0.4997 1.0000\n Si Si3 1.0000 0.1956 0.3833 0.0073 1.0000\n Si Si4 1.0000 0.6167 0.8044 0.9927 1.0000\n O O1 1.0000 0.9714 0.7906 0.3981 1.0000\n O O2 1.0000 0.2094 0.0286 0.6019 1.0000\n O O3 1.0000 0.0239 0.2082 0.1054 1.0000\n O O4 1.0000 0.7918 0.9761 0.8946 1.0000\n O O5 1.0000 0.8677 0.3802 0.6103 1.0000\n O O6 1.0000 0.6198 0.1323 0.3897 1.0000\n O O7 1.0000 0.1107 0.6160 0.9233 1.0000\n O O8 1.0000 0.3840 0.8893 0.0767 1.0000\n O O9 1.0000 0.6637 0.6351 0.2642 1.0000\n O O10 1.0000 0.3649 0.3363 0.7358 1.0000\n O O11 1.0000 0.3255 0.3750 0.2422 1.0000\n O O12 1.0000 0.6250 0.6745 0.7578 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe5GeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7667\n_cell_length_b 6.7281\n_cell_length_c 12.4587\n_cell_angle_alpha 89.7411\n_cell_angle_beta 90.5149\n_cell_angle_gamma 120.1898\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5GeP\n_chemical_formula_sum 'Fe30 Ge6 P6'\n_cell_volume 490.2596\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.9974 0.0000 0.5501 1\n Fe Fe1 1 0.0119 0.0000 0.0473 1\n Fe Fe2 1 0.3641 0.0000 0.2856 1\n Fe Fe3 1 0.6329 0.6391 0.2803 1\n Fe Fe4 1 0.9937 0.3609 0.2803 1\n Fe Fe5 1 0.6332 0.0000 0.7916 1\n Fe Fe6 1 0.3823 0.3784 0.7959 1\n Fe Fe7 1 0.0039 0.6216 0.7959 1\n Fe Fe8 1 0.6798 0.0000 0.1742 1\n Fe Fe9 1 0.3192 0.3303 0.1694 1\n Fe Fe10 1 0.9889 0.6697 0.1694 1\n Fe Fe11 1 0.3287 0.0000 0.6798 1\n Fe Fe12 1 0.6751 0.6730 0.6797 1\n Fe Fe13 1 0.0021 0.3270 0.6797 1\n Fe Fe14 1 0.7192 0.0000 0.3827 1\n Fe Fe15 1 0.2792 0.2829 0.3824 1\n Fe Fe16 1 0.9963 0.7171 0.3824 1\n Fe Fe17 1 0.2818 0.0000 0.8915 1\n Fe Fe18 1 0.7388 0.7379 0.8846 1\n Fe Fe19 1 0.0009 0.2621 0.8846 1\n Fe Fe20 1 0.6629 0.3311 0.3925 1\n Fe Fe21 1 0.3318 0.6689 0.3925 1\n Fe Fe22 1 0.3234 0.6548 0.9136 1\n Fe Fe23 1 0.6686 0.3452 0.9136 1\n Fe Fe24 1 0.3576 0.0000 0.0893 1\n Fe Fe25 1 0.6355 0.6185 0.0691 1\n Fe Fe26 1 0.0170 0.3815 0.0691 1\n Fe Fe27 1 0.6487 0.0000 0.5896 1\n Fe Fe28 1 0.3468 0.3498 0.5919 1\n Fe Fe29 1 0.9971 0.6502 0.5919 1\n Ge Ge30 1 0.0036 0.0000 0.2478 1\n Ge Ge31 1 0.0065 0.0000 0.7495 1\n Ge Ge32 1 0.3391 0.0000 0.4858 1\n Ge Ge33 1 0.6544 0.6538 0.4835 1\n Ge Ge34 1 0.0005 0.3462 0.4835 1\n Ge Ge35 1 0.6642 0.0000 0.9854 1\n P P36 1 0.3280 0.3340 0.9825 1\n P P37 1 0.9940 0.6660 0.9825 1\n P P38 1 0.6619 0.3368 0.2079 1\n P P39 1 0.3251 0.6632 0.2079 1\n P P40 1 0.3359 0.6682 0.7237 1\n P P41 1 0.6677 0.3318 0.7237 1\n", + "output": "data_image0\n_chemical_formula_structural Fe29Ge6P6\n_chemical_formula_sum \"Fe29 Ge6 P6\"\n_cell_length_a 6.7667\n_cell_length_b 6.7281\n_cell_length_c 12.4587\n_cell_angle_alpha 89.7411\n_cell_angle_beta 90.5149\n_cell_angle_gamma 120.1898\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.9974 0.0000 0.5501 1.0000\n Fe Fe2 1.0000 0.0119 0.0000 0.0473 1.0000\n Fe Fe3 1.0000 0.3641 0.0000 0.2856 1.0000\n Fe Fe4 1.0000 0.6329 0.6391 0.2803 1.0000\n Fe Fe5 1.0000 0.9937 0.3609 0.2803 1.0000\n Fe Fe6 1.0000 0.6332 0.0000 0.7916 1.0000\n Fe Fe7 1.0000 0.3823 0.3784 0.7959 1.0000\n Fe Fe8 1.0000 0.0039 0.6216 0.7959 1.0000\n Fe Fe9 1.0000 0.6798 0.0000 0.1742 1.0000\n Fe Fe10 1.0000 0.3192 0.3303 0.1694 1.0000\n Fe Fe11 1.0000 0.9889 0.6697 0.1694 1.0000\n Fe Fe12 1.0000 0.3287 0.0000 0.6798 1.0000\n Fe Fe13 1.0000 0.6751 0.6730 0.6797 1.0000\n Fe Fe14 1.0000 0.7192 0.0000 0.3827 1.0000\n Fe Fe15 1.0000 0.2792 0.2829 0.3824 1.0000\n Fe Fe16 1.0000 0.9963 0.7171 0.3824 1.0000\n Fe Fe17 1.0000 0.2818 0.0000 0.8915 1.0000\n Fe Fe18 1.0000 0.7388 0.7378 0.8846 1.0000\n Fe Fe19 1.0000 0.0009 0.2621 0.8846 1.0000\n Fe Fe20 1.0000 0.6629 0.3311 0.3925 1.0000\n Fe Fe21 1.0000 0.3318 0.6689 0.3925 1.0000\n Fe Fe22 1.0000 0.3234 0.6548 0.9136 1.0000\n Fe Fe23 1.0000 0.6686 0.3452 0.9136 1.0000\n Fe Fe24 1.0000 0.3576 0.0000 0.0893 1.0000\n Fe Fe25 1.0000 0.6355 0.6185 0.0691 1.0000\n Fe Fe26 1.0000 0.0170 0.3815 0.0691 1.0000\n Fe Fe27 1.0000 0.6487 0.0000 0.5896 1.0000\n Fe Fe28 1.0000 0.3468 0.3498 0.5919 1.0000\n Fe Fe29 1.0000 0.9971 0.6502 0.5919 1.0000\n Ge Ge1 1.0000 0.0036 0.0000 0.2478 1.0000\n Ge Ge2 1.0000 0.0065 0.0000 0.7495 1.0000\n Ge Ge3 1.0000 0.3391 0.0000 0.4858 1.0000\n Ge Ge4 1.0000 0.6544 0.6538 0.4835 1.0000\n Ge Ge5 1.0000 0.0005 0.3462 0.4835 1.0000\n Ge Ge6 1.0000 0.6642 0.0000 0.9854 1.0000\n P P1 1.0000 0.3280 0.3340 0.9825 1.0000\n P P2 1.0000 0.9940 0.6660 0.9825 1.0000\n P P3 1.0000 0.6619 0.3368 0.2079 1.0000\n P P4 1.0000 0.3251 0.6632 0.2079 1.0000\n P P5 1.0000 0.3359 0.6682 0.7237 1.0000\n P P6 1.0000 0.6677 0.3318 0.7237 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca4Cd3Au5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2507\n_cell_length_b 7.4100\n_cell_length_c 8.8559\n_cell_angle_alpha 90.2664\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4Cd3Au5\n_chemical_formula_sum 'Ca4 Cd3 Au5'\n_cell_volume 278.9379\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5000 0.5434 0.8147 1\n Ca Ca1 1 0.5000 0.0393 0.6764 1\n Ca Ca2 1 0.0000 0.4636 0.1934 1\n Ca Ca3 1 0.0000 0.9422 0.3252 1\n Cd Cd4 1 0.5000 0.1439 0.0631 1\n Cd Cd5 1 0.0000 0.3644 0.5599 1\n Cd Cd6 1 0.0000 0.8628 0.9369 1\n Au Au7 1 0.5000 0.7500 0.1242 1\n Au Au8 1 0.5000 0.2453 0.3711 1\n Au Au9 1 0.0000 0.2507 0.8684 1\n Au Au10 1 0.0000 0.7471 0.6339 1\n Au Au11 1 0.5000 0.6473 0.4327 1\n", + "output": "data_image0\n_chemical_formula_structural Ca3Cd3Au5\n_chemical_formula_sum \"Ca3 Cd3 Au5\"\n_cell_length_a 4.2507\n_cell_length_b 7.4100\n_cell_length_c 8.8559\n_cell_angle_alpha 90.2664\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5000 0.5434 0.8147 1.0000\n Ca Ca2 1.0000 0.5000 0.0393 0.6764 1.0000\n Ca Ca3 1.0000 0.0000 0.9422 0.3252 1.0000\n Cd Cd1 1.0000 0.5000 0.1439 0.0631 1.0000\n Cd Cd2 1.0000 0.0000 0.3644 0.5599 1.0000\n Cd Cd3 1.0000 0.0000 0.8628 0.9369 1.0000\n Au Au1 1.0000 0.5000 0.7500 0.1242 1.0000\n Au Au2 1.0000 0.5000 0.2453 0.3711 1.0000\n Au Au3 1.0000 0.0000 0.2507 0.8684 1.0000\n Au Au4 1.0000 0.0000 0.7471 0.6339 1.0000\n Au Au5 1.0000 0.5000 0.6473 0.4327 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca4Mg3Fe(SiO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3224\n_cell_length_b 6.7116\n_cell_length_c 13.3984\n_cell_angle_alpha 90.4010\n_cell_angle_beta 101.1638\n_cell_angle_gamma 101.7277\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4Mg3Fe(SiO3)8\n_chemical_formula_sum 'Ca4 Mg3 Fe1 Si8 O24'\n_cell_volume 459.2196\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1004 0.7010 0.8506 1\n Ca Ca1 1 0.6001 0.7002 0.3499 1\n Ca Ca2 1 0.3986 0.2974 0.6488 1\n Ca Ca3 1 0.8997 0.2992 0.1495 1\n Mg Mg4 1 0.2965 0.0927 0.0465 1\n Mg Mg5 1 0.7036 0.9071 0.9538 1\n Mg Mg6 1 0.2041 0.9081 0.4538 1\n Fe Fe7 1 0.7963 0.0933 0.5464 1\n Si Si8 1 0.8672 0.6215 0.5974 1\n Si Si9 1 0.3661 0.6203 0.0967 1\n Si Si10 1 0.0413 0.1944 0.8115 1\n Si Si11 1 0.5403 0.1936 0.3095 1\n Si Si12 1 0.6338 0.3799 0.9035 1\n Si Si13 1 0.1350 0.3813 0.4025 1\n Si Si14 1 0.4585 0.8054 0.6908 1\n Si Si15 1 0.9593 0.8066 0.1899 1\n O O16 1 0.1690 0.6321 0.6672 1\n O O17 1 0.6694 0.6332 0.1665 1\n O O18 1 0.8136 0.3334 0.8168 1\n O O19 1 0.3142 0.3340 0.3159 1\n O O20 1 0.3308 0.3674 0.8338 1\n O O21 1 0.8305 0.3666 0.3336 1\n O O22 1 0.6871 0.6680 0.6837 1\n O O23 1 0.1862 0.6669 0.1833 1\n O O24 1 0.7355 0.3911 0.5575 1\n O O25 1 0.2369 0.3889 0.0573 1\n O O26 1 0.0175 0.1145 0.6962 1\n O O27 1 0.5150 0.1154 0.1938 1\n O O28 1 0.7632 0.6114 0.9426 1\n O O29 1 0.2634 0.6123 0.4424 1\n O O30 1 0.4854 0.8847 0.8063 1\n O O31 1 0.9849 0.8852 0.3056 1\n O O32 1 0.8719 0.7930 0.5127 1\n O O33 1 0.3720 0.7963 0.0142 1\n O O34 1 0.0405 0.0284 0.8988 1\n O O35 1 0.5371 0.0255 0.3958 1\n O O36 1 0.6280 0.2036 0.9858 1\n O O37 1 0.1364 0.2055 0.4847 1\n O O38 1 0.4509 0.9693 0.6026 1\n O O39 1 0.9596 0.9716 0.1018 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Mg3FeSi8O23\n_chemical_formula_sum \"Ca4 Mg3 Fe1 Si8 O23\"\n_cell_length_a 5.3224\n_cell_length_b 6.7116\n_cell_length_c 13.3984\n_cell_angle_alpha 90.4010\n_cell_angle_beta 101.1638\n_cell_angle_gamma 101.7277\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1004 0.7010 0.8506 1.0000\n Ca Ca2 1.0000 0.6001 0.7002 0.3499 1.0000\n Ca Ca3 1.0000 0.3986 0.2974 0.6488 1.0000\n Ca Ca4 1.0000 0.8997 0.2992 0.1495 1.0000\n Mg Mg1 1.0000 0.2965 0.0927 0.0465 1.0000\n Mg Mg2 1.0000 0.7036 0.9071 0.9538 1.0000\n Mg Mg3 1.0000 0.2041 0.9081 0.4538 1.0000\n Fe Fe1 1.0000 0.7963 0.0933 0.5464 1.0000\n Si Si1 1.0000 0.8672 0.6215 0.5974 1.0000\n Si Si2 1.0000 0.3661 0.6203 0.0967 1.0000\n Si Si3 1.0000 0.0413 0.1944 0.8115 1.0000\n Si Si4 1.0000 0.5403 0.1936 0.3095 1.0000\n Si Si5 1.0000 0.6338 0.3799 0.9035 1.0000\n Si Si6 1.0000 0.1350 0.3813 0.4025 1.0000\n Si Si7 1.0000 0.4585 0.8054 0.6908 1.0000\n Si Si8 1.0000 0.9593 0.8066 0.1899 1.0000\n O O1 1.0000 0.1690 0.6321 0.6672 1.0000\n O O2 1.0000 0.8136 0.3334 0.8168 1.0000\n O O3 1.0000 0.3142 0.3340 0.3159 1.0000\n O O4 1.0000 0.3308 0.3674 0.8338 1.0000\n O O5 1.0000 0.8305 0.3666 0.3336 1.0000\n O O6 1.0000 0.6871 0.6680 0.6837 1.0000\n O O7 1.0000 0.1862 0.6669 0.1833 1.0000\n O O8 1.0000 0.7355 0.3911 0.5575 1.0000\n O O9 1.0000 0.2369 0.3889 0.0573 1.0000\n O O10 1.0000 0.0175 0.1145 0.6962 1.0000\n O O11 1.0000 0.5150 0.1154 0.1938 1.0000\n O O12 1.0000 0.7632 0.6114 0.9426 1.0000\n O O13 1.0000 0.2634 0.6123 0.4424 1.0000\n O O14 1.0000 0.4854 0.8847 0.8063 1.0000\n O O15 1.0000 0.9849 0.8852 0.3056 1.0000\n O O16 1.0000 0.8719 0.7930 0.5127 1.0000\n O O17 1.0000 0.3720 0.7963 0.0142 1.0000\n O O18 1.0000 0.0405 0.0284 0.8988 1.0000\n O O19 1.0000 0.5371 0.0255 0.3958 1.0000\n O O20 1.0000 0.6280 0.2036 0.9858 1.0000\n O O21 1.0000 0.1364 0.2055 0.4847 1.0000\n O O22 1.0000 0.4509 0.9693 0.6026 1.0000\n O O23 1.0000 0.9596 0.9716 0.1018 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca2LaGeS4Cl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8554\n_cell_length_b 9.8554\n_cell_length_c 6.3958\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.4700\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2LaGeS4Cl3\n_chemical_formula_sum 'Ca4 La2 Ge2 S8 Cl6'\n_cell_volume 529.8491\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6255 0.8062 0.4273 1\n Ca Ca1 1 0.1938 0.3745 0.4273 1\n Ca Ca2 1 0.3745 0.1938 0.9273 1\n Ca Ca3 1 0.8062 0.6255 0.9273 1\n La La4 1 0.1880 0.8120 0.4275 1\n La La5 1 0.8120 0.1880 0.9275 1\n Ge Ge6 1 0.6639 0.3361 0.5025 1\n Ge Ge7 1 0.3361 0.6639 0.0025 1\n S S8 1 0.6661 0.3339 0.1494 1\n S S9 1 0.3339 0.6661 0.6494 1\n S S10 1 0.0904 0.5405 0.1428 1\n S S11 1 0.4595 0.9096 0.1428 1\n S S12 1 0.4543 0.5457 0.1439 1\n S S13 1 0.9096 0.4595 0.6428 1\n S S14 1 0.5405 0.0904 0.6428 1\n S S15 1 0.5457 0.4543 0.6439 1\n Cl Cl16 1 0.2450 0.1226 0.3259 1\n Cl Cl17 1 0.8774 0.7550 0.3259 1\n Cl Cl18 1 0.8782 0.1218 0.3352 1\n Cl Cl19 1 0.7550 0.8774 0.8259 1\n Cl Cl20 1 0.1226 0.2450 0.8259 1\n Cl Cl21 1 0.1218 0.8782 0.8352 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4La2Ge2S7Cl6\n_chemical_formula_sum \"Ca4 La2 Ge2 S7 Cl6\"\n_cell_length_a 9.8554\n_cell_length_b 9.8554\n_cell_length_c 6.3958\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 121.4700\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6255 0.8062 0.4273 1.0000\n Ca Ca2 1.0000 0.1938 0.3745 0.4273 1.0000\n Ca Ca3 1.0000 0.3745 0.1938 0.9273 1.0000\n Ca Ca4 1.0000 0.8062 0.6255 0.9273 1.0000\n La La1 1.0000 0.1880 0.8120 0.4275 1.0000\n La La2 1.0000 0.8120 0.1880 0.9275 1.0000\n Ge Ge1 1.0000 0.6639 0.3361 0.5025 1.0000\n Ge Ge2 1.0000 0.3361 0.6639 0.0025 1.0000\n S S1 1.0000 0.6661 0.3339 0.1494 1.0000\n S S2 1.0000 0.3339 0.6661 0.6494 1.0000\n S S3 1.0000 0.0904 0.5405 0.1428 1.0000\n S S4 1.0000 0.4595 0.9096 0.1428 1.0000\n S S5 1.0000 0.4543 0.5457 0.1439 1.0000\n S S6 1.0000 0.9096 0.4595 0.6428 1.0000\n S S7 1.0000 0.5457 0.4543 0.6439 1.0000\n Cl Cl1 1.0000 0.2450 0.1226 0.3259 1.0000\n Cl Cl2 1.0000 0.8774 0.7550 0.3259 1.0000\n Cl Cl3 1.0000 0.8782 0.1218 0.3352 1.0000\n Cl Cl4 1.0000 0.7550 0.8774 0.8259 1.0000\n Cl Cl5 1.0000 0.1226 0.2450 0.8259 1.0000\n Cl Cl6 1.0000 0.1218 0.8782 0.8352 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaNd(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6070\n_cell_length_b 5.6070\n_cell_length_c 5.6070\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNd(FeO3)2\n_chemical_formula_sum 'Ba1 Nd1 Fe2 O6'\n_cell_volume 124.6441\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.0000 1\n Nd Nd1 1 0.5000 0.5000 0.5000 1\n Fe Fe2 1 0.7500 0.7500 0.7500 1\n Fe Fe3 1 0.2500 0.2500 0.2500 1\n O O4 1 0.0000 0.5000 0.5000 1\n O O5 1 0.5000 0.0000 0.0000 1\n O O6 1 0.5000 0.5000 0.0000 1\n O O7 1 0.0000 0.0000 0.5000 1\n O O8 1 0.5000 0.0000 0.5000 1\n O O9 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural BaNdFeO6\n_chemical_formula_sum \"Ba1 Nd1 Fe1 O6\"\n_cell_length_a 5.6070\n_cell_length_b 5.6070\n_cell_length_c 5.6070\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0000 1.0000\n Nd Nd1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n O O1 1.0000 0.0000 0.5000 0.5000 1.0000\n O O2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O5 1.0000 0.5000 0.0000 0.5000 1.0000\n O O6 1.0000 0.0000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaV4O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3224\n_cell_length_b 6.3156\n_cell_length_c 9.5926\n_cell_angle_alpha 95.4026\n_cell_angle_beta 110.1334\n_cell_angle_gamma 75.2456\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaV4O15\n_chemical_formula_sum 'Ca1 V4 O15'\n_cell_volume 347.7558\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2642 0.7492 0.4984 1\n V V1 1 0.9012 0.7188 0.0779 1\n V V2 1 0.1392 0.2516 0.9408 1\n V V3 1 0.7127 0.3011 0.0820 1\n V V4 1 0.3020 0.6926 0.9134 1\n O O5 1 0.2768 0.9772 0.9880 1\n O O6 1 0.7694 0.0255 0.0299 1\n O O7 1 0.4111 0.3109 0.5212 1\n O O8 1 0.6583 0.7037 0.5241 1\n O O9 1 0.6631 0.8662 0.4394 1\n O O10 1 0.2963 0.1695 0.4744 1\n O O11 1 0.9917 0.3657 0.0748 1\n O O12 1 0.0287 0.6821 0.9216 1\n O O13 1 0.0773 0.7327 0.2533 1\n O O14 1 0.9608 0.2584 0.7730 1\n O O15 1 0.7311 0.3107 0.2541 1\n O O16 1 0.2894 0.7008 0.7388 1\n O O17 1 0.6155 0.6332 0.0352 1\n O O18 1 0.3872 0.3680 0.9552 1\n O O19 1 0.8549 0.9373 0.4876 1\n", + "output": "data_image0\n_chemical_formula_structural CaV4O14\n_chemical_formula_sum \"Ca1 V4 O14\"\n_cell_length_a 6.3224\n_cell_length_b 6.3156\n_cell_length_c 9.5926\n_cell_angle_alpha 95.4026\n_cell_angle_beta 110.1334\n_cell_angle_gamma 75.2456\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2642 0.7492 0.4984 1.0000\n V V1 1.0000 0.9012 0.7188 0.0779 1.0000\n V V2 1.0000 0.1392 0.2516 0.9408 1.0000\n V V3 1.0000 0.7127 0.3011 0.0820 1.0000\n V V4 1.0000 0.3020 0.6926 0.9134 1.0000\n O O1 1.0000 0.2768 0.9772 0.9880 1.0000\n O O2 1.0000 0.7694 0.0255 0.0299 1.0000\n O O3 1.0000 0.4111 0.3109 0.5212 1.0000\n O O4 1.0000 0.6583 0.7037 0.5241 1.0000\n O O5 1.0000 0.6631 0.8662 0.4394 1.0000\n O O6 1.0000 0.2963 0.1695 0.4744 1.0000\n O O7 1.0000 0.9917 0.3657 0.0748 1.0000\n O O8 1.0000 0.0287 0.6821 0.9216 1.0000\n O O9 1.0000 0.0773 0.7327 0.2533 1.0000\n O O10 1.0000 0.9608 0.2584 0.7730 1.0000\n O O11 1.0000 0.7311 0.3107 0.2541 1.0000\n O O12 1.0000 0.2894 0.7008 0.7388 1.0000\n O O13 1.0000 0.3872 0.3680 0.9552 1.0000\n O O14 1.0000 0.8549 0.9373 0.4876 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 57 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaMn25FeSi4SbO44\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7880\n_cell_length_b 13.2287\n_cell_length_c 11.7517\n_cell_angle_alpha 63.5890\n_cell_angle_beta 89.9953\n_cell_angle_gamma 104.8635\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn25FeSi4SbO44\n_chemical_formula_sum 'Ca1 Mn25 Fe1 Si4 Sb1 O44'\n_cell_volume 905.5109\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.4997 0.9996 0.4999 1\n Mn Mn1 1 0.2494 0.9999 0.7508 1\n Mn Mn2 1 0.7505 1.0000 0.2492 1\n Mn Mn3 1 0.9990 0.9981 0.5009 1\n Mn Mn4 1 0.5010 0.0018 0.9991 1\n Mn Mn5 1 0.7505 0.9999 0.7508 1\n Mn Mn6 1 0.2495 1.0000 0.2492 1\n Mn Mn7 1 0.0039 0.4996 0.9946 1\n Mn Mn8 1 0.4959 0.5003 0.5055 1\n Mn Mn9 1 0.7499 0.4998 0.7500 1\n Mn Mn10 1 0.2502 0.5005 0.2498 1\n Mn Mn11 1 0.4957 0.4996 0.9945 1\n Mn Mn12 1 0.0044 0.5003 0.5055 1\n Mn Mn13 1 0.0001 0.9999 0.0006 1\n Mn Mn14 1 0.3650 0.2327 0.4673 1\n Mn Mn15 1 0.8673 0.2342 0.9665 1\n Mn Mn16 1 0.8676 0.2327 0.4673 1\n Mn Mn17 1 0.3669 0.2343 0.9665 1\n Mn Mn18 1 0.1167 0.2333 0.7167 1\n Mn Mn19 1 0.6168 0.2338 0.2154 1\n Mn Mn20 1 0.6328 0.7643 0.5338 1\n Mn Mn21 1 0.1346 0.7688 0.0325 1\n Mn Mn22 1 0.1313 0.7642 0.5339 1\n Mn Mn23 1 0.6343 0.7689 0.0325 1\n Mn Mn24 1 0.8839 0.7678 0.2827 1\n Mn Mn25 1 0.3825 0.7650 0.7850 1\n Fe Fe26 1 0.2501 0.5002 0.7499 1\n Si Si27 1 0.8679 0.7358 0.7983 1\n Si Si28 1 0.3680 0.7360 0.2992 1\n Si Si29 1 0.1321 0.2642 0.2003 1\n Si Si30 1 0.6321 0.2641 0.7023 1\n Sb Sb31 1 0.7499 0.4998 0.2502 1\n O O32 1 0.9667 0.4067 0.8754 1\n O O33 1 0.4739 0.4103 0.3710 1\n O O34 1 0.4403 0.4071 0.8752 1\n O O35 1 0.9361 0.4100 0.3712 1\n O O36 1 0.7059 0.4121 0.1407 1\n O O37 1 0.2028 0.4053 0.6390 1\n O O38 1 0.0250 0.5909 0.1290 1\n O O39 1 0.5341 0.5917 0.6249 1\n O O40 1 0.5663 0.5913 0.1287 1\n O O41 1 0.0574 0.5915 0.6251 1\n O O42 1 0.2964 0.5930 0.8629 1\n O O43 1 0.7945 0.5888 0.3578 1\n O O44 1 0.7956 0.5912 0.8716 1\n O O45 1 0.2953 0.5908 0.3711 1\n O O46 1 0.2047 0.4093 0.1292 1\n O O47 1 0.7043 0.4086 0.6283 1\n O O48 1 0.7396 0.0578 0.0673 1\n O O49 1 0.2307 0.0551 0.5716 1\n O O50 1 0.3184 0.0577 0.0674 1\n O O51 1 0.8243 0.0552 0.5716 1\n O O52 1 0.5276 0.0551 0.2734 1\n O O53 1 0.0286 0.0573 0.7797 1\n O O54 1 0.2654 0.9470 0.9297 1\n O O55 1 0.7650 0.9405 0.4310 1\n O O56 1 0.6816 0.9467 0.9299 1\n O O57 1 0.1754 0.9405 0.4310 1\n O O58 1 0.4703 0.9405 0.7272 1\n O O59 1 0.9738 0.9477 0.2195 1\n O O60 1 0.6027 0.2051 0.3982 1\n O O61 1 0.0994 0.1992 0.8998 1\n O O62 1 0.9028 0.8059 0.0960 1\n O O63 1 0.3955 0.7908 0.6053 1\n O O64 1 0.0921 0.7858 0.8389 1\n O O65 1 0.5910 0.7847 0.3418 1\n O O66 1 0.8920 0.7843 0.6408 1\n O O67 1 0.3932 0.7862 0.1418 1\n O O68 1 0.6935 0.7857 0.8391 1\n O O69 1 0.1938 0.7848 0.3417 1\n O O70 1 0.9092 0.2156 0.1573 1\n O O71 1 0.4075 0.2140 0.6619 1\n O O72 1 0.1066 0.2135 0.3575 1\n O O73 1 0.6082 0.2158 0.8600 1\n O O74 1 0.3063 0.2155 0.1575 1\n O O75 1 0.8066 0.2141 0.6618 1\n", + "output": "data_image0\n_chemical_formula_structural CaMn25FeSi4SbO43\n_chemical_formula_sum \"Ca1 Mn25 Fe1 Si4 Sb1 O43\"\n_cell_length_a 6.7880\n_cell_length_b 13.2287\n_cell_length_c 11.7517\n_cell_angle_alpha 63.5890\n_cell_angle_beta 89.9953\n_cell_angle_gamma 104.8635\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.4997 0.9996 0.4999 1.0000\n Mn Mn1 1.0000 0.2494 0.9999 0.7508 1.0000\n Mn Mn2 1.0000 0.7505 1.0000 0.2492 1.0000\n Mn Mn3 1.0000 0.9990 0.9981 0.5009 1.0000\n Mn Mn4 1.0000 0.5010 0.0018 0.9991 1.0000\n Mn Mn5 1.0000 0.7505 0.9999 0.7508 1.0000\n Mn Mn6 1.0000 0.2495 1.0000 0.2492 1.0000\n Mn Mn7 1.0000 0.0039 0.4996 0.9946 1.0000\n Mn Mn8 1.0000 0.4959 0.5003 0.5055 1.0000\n Mn Mn9 1.0000 0.7499 0.4998 0.7500 1.0000\n Mn Mn10 1.0000 0.2502 0.5005 0.2498 1.0000\n Mn Mn11 1.0000 0.4957 0.4996 0.9945 1.0000\n Mn Mn12 1.0000 0.0044 0.5003 0.5055 1.0000\n Mn Mn13 1.0000 0.0001 0.9999 0.0006 1.0000\n Mn Mn14 1.0000 0.3650 0.2327 0.4673 1.0000\n Mn Mn15 1.0000 0.8673 0.2342 0.9665 1.0000\n Mn Mn16 1.0000 0.8676 0.2327 0.4673 1.0000\n Mn Mn17 1.0000 0.3669 0.2343 0.9665 1.0000\n Mn Mn18 1.0000 0.1167 0.2333 0.7167 1.0000\n Mn Mn19 1.0000 0.6168 0.2338 0.2154 1.0000\n Mn Mn20 1.0000 0.6328 0.7643 0.5338 1.0000\n Mn Mn21 1.0000 0.1346 0.7688 0.0325 1.0000\n Mn Mn22 1.0000 0.1313 0.7642 0.5339 1.0000\n Mn Mn23 1.0000 0.6343 0.7689 0.0325 1.0000\n Mn Mn24 1.0000 0.8839 0.7678 0.2827 1.0000\n Mn Mn25 1.0000 0.3825 0.7650 0.7850 1.0000\n Fe Fe1 1.0000 0.2501 0.5002 0.7499 1.0000\n Si Si1 1.0000 0.8679 0.7358 0.7983 1.0000\n Si Si2 1.0000 0.3680 0.7360 0.2992 1.0000\n Si Si3 1.0000 0.1321 0.2642 0.2003 1.0000\n Si Si4 1.0000 0.6321 0.2641 0.7023 1.0000\n Sb Sb1 1.0000 0.7499 0.4998 0.2502 1.0000\n O O1 1.0000 0.9667 0.4067 0.8754 1.0000\n O O2 1.0000 0.4739 0.4103 0.3710 1.0000\n O O3 1.0000 0.4403 0.4071 0.8752 1.0000\n O O4 1.0000 0.9361 0.4100 0.3712 1.0000\n O O5 1.0000 0.7059 0.4121 0.1407 1.0000\n O O6 1.0000 0.2028 0.4053 0.6390 1.0000\n O O7 1.0000 0.0250 0.5909 0.1290 1.0000\n O O8 1.0000 0.5341 0.5917 0.6249 1.0000\n O O9 1.0000 0.5663 0.5913 0.1287 1.0000\n O O10 1.0000 0.0574 0.5915 0.6251 1.0000\n O O11 1.0000 0.2964 0.5930 0.8629 1.0000\n O O12 1.0000 0.7945 0.5888 0.3578 1.0000\n O O13 1.0000 0.7956 0.5912 0.8716 1.0000\n O O14 1.0000 0.2953 0.5908 0.3711 1.0000\n O O15 1.0000 0.2047 0.4093 0.1292 1.0000\n O O16 1.0000 0.7043 0.4086 0.6283 1.0000\n O O17 1.0000 0.7396 0.0578 0.0673 1.0000\n O O18 1.0000 0.2307 0.0551 0.5716 1.0000\n O O19 1.0000 0.3184 0.0577 0.0674 1.0000\n O O20 1.0000 0.8243 0.0552 0.5716 1.0000\n O O21 1.0000 0.5276 0.0551 0.2734 1.0000\n O O22 1.0000 0.0286 0.0573 0.7797 1.0000\n O O23 1.0000 0.2654 0.9470 0.9297 1.0000\n O O24 1.0000 0.7650 0.9405 0.4310 1.0000\n O O25 1.0000 0.6816 0.9467 0.9299 1.0000\n O O26 1.0000 0.4703 0.9405 0.7272 1.0000\n O O27 1.0000 0.9738 0.9477 0.2195 1.0000\n O O28 1.0000 0.6027 0.2051 0.3982 1.0000\n O O29 1.0000 0.0994 0.1992 0.8998 1.0000\n O O30 1.0000 0.9028 0.8059 0.0960 1.0000\n O O31 1.0000 0.3955 0.7908 0.6053 1.0000\n O O32 1.0000 0.0921 0.7858 0.8389 1.0000\n O O33 1.0000 0.5910 0.7847 0.3418 1.0000\n O O34 1.0000 0.8920 0.7843 0.6408 1.0000\n O O35 1.0000 0.3932 0.7862 0.1418 1.0000\n O O36 1.0000 0.6935 0.7857 0.8391 1.0000\n O O37 1.0000 0.1938 0.7848 0.3417 1.0000\n O O38 1.0000 0.9092 0.2156 0.1573 1.0000\n O O39 1.0000 0.4075 0.2140 0.6619 1.0000\n O O40 1.0000 0.1066 0.2135 0.3575 1.0000\n O O41 1.0000 0.6082 0.2159 0.8600 1.0000\n O O42 1.0000 0.3063 0.2155 0.1575 1.0000\n O O43 1.0000 0.8066 0.2141 0.6618 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3NaB24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2560\n_cell_length_b 4.2560\n_cell_length_c 16.9684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3NaB24\n_chemical_formula_sum 'Ba3 Na1 B24'\n_cell_volume 307.3575\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.0000 0.2456 1\n Ba Ba1 1 0.0000 0.0000 0.5000 1\n Ba Ba2 1 0.0000 0.0000 0.7544 1\n Na Na3 1 0.0000 0.0000 0.0000 1\n B B4 1 0.2022 0.5000 0.1229 1\n B B5 1 0.2045 0.5000 0.3747 1\n B B6 1 0.2045 0.5000 0.6253 1\n B B7 1 0.2022 0.5000 0.8771 1\n B B8 1 0.5000 0.5000 0.1977 1\n B B9 1 0.5000 0.5000 0.4488 1\n B B10 1 0.5000 0.5000 0.6998 1\n B B11 1 0.5000 0.5000 0.9509 1\n B B12 1 0.5000 0.2022 0.1229 1\n B B13 1 0.5000 0.2045 0.3747 1\n B B14 1 0.5000 0.2045 0.6253 1\n B B15 1 0.5000 0.2022 0.8771 1\n B B16 1 0.5000 0.5000 0.0491 1\n B B17 1 0.5000 0.5000 0.3002 1\n B B18 1 0.5000 0.5000 0.5512 1\n B B19 1 0.5000 0.5000 0.8023 1\n B B20 1 0.5000 0.7978 0.1229 1\n B B21 1 0.5000 0.7955 0.3747 1\n B B22 1 0.5000 0.7955 0.6253 1\n B B23 1 0.5000 0.7978 0.8771 1\n B B24 1 0.7978 0.5000 0.1229 1\n B B25 1 0.7955 0.5000 0.3747 1\n B B26 1 0.7955 0.5000 0.6253 1\n B B27 1 0.7978 0.5000 0.8771 1\n", + "output": "data_image0\n_chemical_formula_structural Ba3NaB23\n_chemical_formula_sum \"Ba3 Na1 B23\"\n_cell_length_a 4.2560\n_cell_length_b 4.2560\n_cell_length_c 16.9684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.2456 1.0000\n Ba Ba2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ba Ba3 1.0000 0.0000 0.0000 0.7544 1.0000\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n B B1 1.0000 0.2022 0.5000 0.1229 1.0000\n B B2 1.0000 0.2045 0.5000 0.3747 1.0000\n B B3 1.0000 0.2045 0.5000 0.6253 1.0000\n B B4 1.0000 0.2022 0.5000 0.8771 1.0000\n B B5 1.0000 0.5000 0.5000 0.4488 1.0000\n B B6 1.0000 0.5000 0.5000 0.6998 1.0000\n B B7 1.0000 0.5000 0.5000 0.9509 1.0000\n B B8 1.0000 0.5000 0.2022 0.1229 1.0000\n B B9 1.0000 0.5000 0.2045 0.3747 1.0000\n B B10 1.0000 0.5000 0.2045 0.6253 1.0000\n B B11 1.0000 0.5000 0.2022 0.8771 1.0000\n B B12 1.0000 0.5000 0.5000 0.0491 1.0000\n B B13 1.0000 0.5000 0.5000 0.3002 1.0000\n B B14 1.0000 0.5000 0.5000 0.5512 1.0000\n B B15 1.0000 0.5000 0.5000 0.8023 1.0000\n B B16 1.0000 0.5000 0.7978 0.1229 1.0000\n B B17 1.0000 0.5000 0.7955 0.3747 1.0000\n B B18 1.0000 0.5000 0.7955 0.6253 1.0000\n B B19 1.0000 0.5000 0.7978 0.8771 1.0000\n B B20 1.0000 0.7978 0.5000 0.1229 1.0000\n B B21 1.0000 0.7955 0.5000 0.3747 1.0000\n B B22 1.0000 0.7955 0.5000 0.6253 1.0000\n B B23 1.0000 0.7978 0.5000 0.8771 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba4Y2Cu7O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.6828\n_cell_length_b 25.6828\n_cell_length_c 3.9125\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 171.3265\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Y2Cu7O15\n_chemical_formula_sum 'Ba4 Y2 Cu7 O15'\n_cell_volume 389.1823\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3115 0.6885 0.5000 1\n Ba Ba1 1 0.6885 0.3115 0.5000 1\n Ba Ba2 1 0.4580 0.5420 0.5000 1\n Ba Ba3 1 0.5420 0.4580 0.5000 1\n Y Y4 1 0.3848 0.6152 0.5000 1\n Y Y5 1 0.6152 0.3848 0.5000 1\n Cu Cu6 1 0.9184 0.0816 0.0000 1\n Cu Cu7 1 0.0816 0.9184 0.0000 1\n Cu Cu8 1 0.7701 0.2299 0.0000 1\n Cu Cu9 1 0.2299 0.7701 0.0000 1\n Cu Cu10 1 0.8513 0.1487 0.0000 1\n Cu Cu11 1 0.1487 0.8513 0.0000 1\n Cu Cu12 1 0.0000 0.0000 0.0000 1\n O O13 1 0.2668 0.7332 0.0000 1\n O O14 1 0.7332 0.2668 0.0000 1\n O O15 1 0.8557 0.1443 0.5000 1\n O O16 1 0.1443 0.8557 0.5000 1\n O O17 1 0.4133 0.5867 0.0000 1\n O O18 1 0.5867 0.4133 0.0000 1\n O O19 1 0.8062 0.1938 0.0000 1\n O O20 1 0.1938 0.8062 0.0000 1\n O O21 1 0.9120 0.0880 0.5000 1\n O O22 1 0.0880 0.9120 0.5000 1\n O O23 1 0.9633 0.0367 0.0000 1\n O O24 1 0.0367 0.9633 0.0000 1\n O O25 1 0.3574 0.6426 0.0000 1\n O O26 1 0.6426 0.3574 0.0000 1\n O O27 1 0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Y2Cu6O15\n_chemical_formula_sum \"Ba4 Y2 Cu6 O15\"\n_cell_length_a 25.6828\n_cell_length_b 25.6828\n_cell_length_c 3.9125\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 171.3265\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3115 0.6885 0.5000 1.0000\n Ba Ba2 1.0000 0.6885 0.3115 0.5000 1.0000\n Ba Ba3 1.0000 0.4580 0.5420 0.5000 1.0000\n Ba Ba4 1.0000 0.5420 0.4580 0.5000 1.0000\n Y Y1 1.0000 0.3848 0.6152 0.5000 1.0000\n Y Y2 1.0000 0.6152 0.3848 0.5000 1.0000\n Cu Cu1 1.0000 0.9184 0.0816 0.0000 1.0000\n Cu Cu2 1.0000 0.7701 0.2299 0.0000 1.0000\n Cu Cu3 1.0000 0.2299 0.7701 0.0000 1.0000\n Cu Cu4 1.0000 0.8513 0.1487 0.0000 1.0000\n Cu Cu5 1.0000 0.1487 0.8513 0.0000 1.0000\n Cu Cu6 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2668 0.7332 0.0000 1.0000\n O O2 1.0000 0.7332 0.2668 0.0000 1.0000\n O O3 1.0000 0.8557 0.1443 0.5000 1.0000\n O O4 1.0000 0.1443 0.8557 0.5000 1.0000\n O O5 1.0000 0.4133 0.5867 0.0000 1.0000\n O O6 1.0000 0.5867 0.4133 0.0000 1.0000\n O O7 1.0000 0.8062 0.1938 0.0000 1.0000\n O O8 1.0000 0.1938 0.8062 0.0000 1.0000\n O O9 1.0000 0.9120 0.0880 0.5000 1.0000\n O O10 1.0000 0.0880 0.9120 0.5000 1.0000\n O O11 1.0000 0.9633 0.0367 0.0000 1.0000\n O O12 1.0000 0.0367 0.9633 0.0000 1.0000\n O O13 1.0000 0.3574 0.6426 0.0000 1.0000\n O O14 1.0000 0.6426 0.3574 0.0000 1.0000\n O O15 1.0000 0.0000 0.0000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2PrPbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2981\n_cell_length_b 6.2981\n_cell_length_c 6.3555\n_cell_angle_alpha 60.0979\n_cell_angle_beta 60.0979\n_cell_angle_gamma 59.8093\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2PrPbO6\n_chemical_formula_sum 'Ba2 Pr1 Pb1 O6'\n_cell_volume 178.2643\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7515 0.7515 0.2398 1\n Ba Ba1 1 0.2485 0.2485 0.7602 1\n Pr Pr2 1 0.0000 0.0000 0.5000 1\n Pb Pb3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.7860 0.3002 0.1970 1\n O O5 1 0.6998 0.2140 0.8030 1\n O O6 1 0.2140 0.6998 0.8030 1\n O O7 1 0.3002 0.7860 0.1970 1\n O O8 1 0.2592 0.2592 0.3165 1\n O O9 1 0.7408 0.7408 0.6835 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2PrPbO5\n_chemical_formula_sum \"Ba2 Pr1 Pb1 O5\"\n_cell_length_a 6.2981\n_cell_length_b 6.2981\n_cell_length_c 6.3555\n_cell_angle_alpha 60.0979\n_cell_angle_beta 60.0979\n_cell_angle_gamma 59.8093\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7515 0.7515 0.2398 1.0000\n Ba Ba2 1.0000 0.2485 0.2485 0.7602 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Pb Pb1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7860 0.3002 0.1970 1.0000\n O O2 1.0000 0.6998 0.2140 0.8030 1.0000\n O O3 1.0000 0.2140 0.6998 0.8030 1.0000\n O O4 1.0000 0.2592 0.2592 0.3165 1.0000\n O O5 1.0000 0.7408 0.7408 0.6835 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Al2Zn2S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1445\n_cell_length_b 6.5024\n_cell_length_c 9.8796\n_cell_angle_alpha 70.8676\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Zn2S5\n_chemical_formula_sum 'Al4 Zn4 S10'\n_cell_volume 372.9270\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.8784 0.1618 0.4997 1\n Al Al1 1 0.8758 0.3707 0.1030 1\n Al Al2 1 0.3758 0.6293 0.8970 1\n Al Al3 1 0.3784 0.8382 0.5003 1\n Zn Zn4 1 0.8793 0.9691 0.8886 1\n Zn Zn5 1 0.8645 0.7602 0.3088 1\n Zn Zn6 1 0.3793 0.0309 0.1114 1\n Zn Zn7 1 0.3645 0.2398 0.6912 1\n S S8 1 0.4939 0.9600 0.9005 1\n S S9 1 0.5019 0.5726 0.6986 1\n S S10 1 0.5089 0.1638 0.4954 1\n S S11 1 0.4901 0.7556 0.3096 1\n S S12 1 0.5072 0.3767 0.0948 1\n S S13 1 0.9939 0.0400 0.0995 1\n S S14 1 0.0072 0.6233 0.9052 1\n S S15 1 0.9901 0.2444 0.6904 1\n S S16 1 0.0089 0.8362 0.5046 1\n S S17 1 0.0019 0.4274 0.3014 1\n", + "output": "data_image0\n_chemical_formula_structural Al3Zn4S10\n_chemical_formula_sum \"Al3 Zn4 S10\"\n_cell_length_a 6.1445\n_cell_length_b 6.5024\n_cell_length_c 9.8796\n_cell_angle_alpha 70.8676\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.8758 0.3707 0.1030 1.0000\n Al Al2 1.0000 0.3758 0.6293 0.8970 1.0000\n Al Al3 1.0000 0.3784 0.8382 0.5003 1.0000\n Zn Zn1 1.0000 0.8793 0.9691 0.8886 1.0000\n Zn Zn2 1.0000 0.8645 0.7602 0.3088 1.0000\n Zn Zn3 1.0000 0.3793 0.0309 0.1114 1.0000\n Zn Zn4 1.0000 0.3645 0.2398 0.6912 1.0000\n S S1 1.0000 0.4939 0.9600 0.9005 1.0000\n S S2 1.0000 0.5019 0.5726 0.6986 1.0000\n S S3 1.0000 0.5089 0.1638 0.4954 1.0000\n S S4 1.0000 0.4901 0.7556 0.3096 1.0000\n S S5 1.0000 0.5072 0.3767 0.0948 1.0000\n S S6 1.0000 0.9939 0.0400 0.0995 1.0000\n S S7 1.0000 0.0072 0.6233 0.9052 1.0000\n S S8 1.0000 0.9901 0.2444 0.6904 1.0000\n S S9 1.0000 0.0089 0.8362 0.5046 1.0000\n S S10 1.0000 0.0019 0.4274 0.3014 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 37 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaFe12O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0108\n_cell_length_b 6.0108\n_cell_length_c 23.5489\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaFe12O19\n_chemical_formula_sum 'Ba2 Fe24 O38'\n_cell_volume 736.8148\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6667 0.3333 0.2509 1\n Ba Ba1 1 0.3333 0.6667 0.7509 1\n Fe Fe2 1 0.1688 0.8313 0.6084 1\n Fe Fe3 1 0.1688 0.3375 0.6084 1\n Fe Fe4 1 0.6625 0.8313 0.6084 1\n Fe Fe5 1 0.8325 0.1675 0.3908 1\n Fe Fe6 1 0.8325 0.6651 0.3908 1\n Fe Fe7 1 0.3349 0.1675 0.3908 1\n Fe Fe8 1 0.8313 0.1688 0.1084 1\n Fe Fe9 1 0.8313 0.6625 0.1084 1\n Fe Fe10 1 0.3375 0.1688 0.1084 1\n Fe Fe11 1 0.1675 0.8325 0.8908 1\n Fe Fe12 1 0.1675 0.3349 0.8908 1\n Fe Fe13 1 0.6651 0.8325 0.8908 1\n Fe Fe14 1 0.3333 0.6667 0.3092 1\n Fe Fe15 1 0.6667 0.3333 0.6908 1\n Fe Fe16 1 0.6667 0.3333 0.8092 1\n Fe Fe17 1 0.3333 0.6667 0.1908 1\n Fe Fe18 1 0.3333 0.6667 0.4721 1\n Fe Fe19 1 0.6667 0.3333 0.5271 1\n Fe Fe20 1 0.6667 0.3333 0.9721 1\n Fe Fe21 1 0.3333 0.6667 0.0271 1\n Fe Fe22 1 0.0000 0.0000 0.4998 1\n Fe Fe23 1 0.0000 0.0000 0.9998 1\n Fe Fe24 1 0.0000 0.0000 0.2432 1\n Fe Fe25 1 0.0000 0.0000 0.7432 1\n O O26 1 0.0000 0.0000 0.3487 1\n O O27 1 0.0000 0.0000 0.6517 1\n O O28 1 0.0000 0.0000 0.8487 1\n O O29 1 0.0000 0.0000 0.1517 1\n O O30 1 0.5027 0.4973 0.3501 1\n O O31 1 0.5027 0.0055 0.3501 1\n O O32 1 0.9945 0.4973 0.3501 1\n O O33 1 0.4966 0.5034 0.6496 1\n O O34 1 0.4966 0.9933 0.6496 1\n O O35 1 0.0067 0.5034 0.6496 1\n O O36 1 0.4973 0.5027 0.8501 1\n O O37 1 0.4973 0.9945 0.8501 1\n O O38 1 0.0055 0.5027 0.8501 1\n O O39 1 0.5034 0.4966 0.1496 1\n O O40 1 0.5034 0.0067 0.1496 1\n O O41 1 0.9933 0.4966 0.1496 1\n O O42 1 0.1554 0.8446 0.4475 1\n O O43 1 0.1554 0.3107 0.4475 1\n O O44 1 0.6893 0.8446 0.4475 1\n O O45 1 0.8447 0.1553 0.5527 1\n O O46 1 0.8447 0.6894 0.5527 1\n O O47 1 0.3106 0.1553 0.5527 1\n O O48 1 0.8446 0.1554 0.9475 1\n O O49 1 0.8446 0.6893 0.9475 1\n O O50 1 0.3107 0.1554 0.9475 1\n O O51 1 0.1553 0.8447 0.0527 1\n O O52 1 0.1553 0.3106 0.0527 1\n O O53 1 0.6894 0.8447 0.0527 1\n O O54 1 0.1824 0.8176 0.2494 1\n O O55 1 0.1824 0.3648 0.2494 1\n O O56 1 0.6352 0.8176 0.2494 1\n O O57 1 0.8176 0.1824 0.7494 1\n O O58 1 0.8176 0.6352 0.7494 1\n O O59 1 0.3648 0.1824 0.7494 1\n O O60 1 0.3333 0.6667 0.5553 1\n O O61 1 0.6667 0.3333 0.4444 1\n O O62 1 0.6667 0.3333 0.0553 1\n O O63 1 0.3333 0.6667 0.9444 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Fe24O37\n_chemical_formula_sum \"Ba2 Fe24 O37\"\n_cell_length_a 6.0108\n_cell_length_b 6.0108\n_cell_length_c 23.5489\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6667 0.3333 0.2509 1.0000\n Ba Ba2 1.0000 0.3333 0.6667 0.7509 1.0000\n Fe Fe1 1.0000 0.1688 0.8313 0.6084 1.0000\n Fe Fe2 1.0000 0.1688 0.3375 0.6084 1.0000\n Fe Fe3 1.0000 0.6625 0.8313 0.6084 1.0000\n Fe Fe4 1.0000 0.8325 0.1675 0.3908 1.0000\n Fe Fe5 1.0000 0.8325 0.6651 0.3908 1.0000\n Fe Fe6 1.0000 0.3349 0.1675 0.3908 1.0000\n Fe Fe7 1.0000 0.8313 0.1688 0.1084 1.0000\n Fe Fe8 1.0000 0.8313 0.6625 0.1084 1.0000\n Fe Fe9 1.0000 0.3375 0.1688 0.1084 1.0000\n Fe Fe10 1.0000 0.1675 0.8325 0.8908 1.0000\n Fe Fe11 1.0000 0.1675 0.3349 0.8908 1.0000\n Fe Fe12 1.0000 0.6651 0.8325 0.8908 1.0000\n Fe Fe13 1.0000 0.3333 0.6667 0.3092 1.0000\n Fe Fe14 1.0000 0.6667 0.3333 0.6908 1.0000\n Fe Fe15 1.0000 0.6667 0.3333 0.8092 1.0000\n Fe Fe16 1.0000 0.3333 0.6667 0.1908 1.0000\n Fe Fe17 1.0000 0.3333 0.6667 0.4721 1.0000\n Fe Fe18 1.0000 0.6667 0.3333 0.5271 1.0000\n Fe Fe19 1.0000 0.6667 0.3333 0.9721 1.0000\n Fe Fe20 1.0000 0.3333 0.6667 0.0271 1.0000\n Fe Fe21 1.0000 0.0000 0.0000 0.4998 1.0000\n Fe Fe22 1.0000 0.0000 0.0000 0.9998 1.0000\n Fe Fe23 1.0000 0.0000 0.0000 0.2432 1.0000\n Fe Fe24 1.0000 0.0000 0.0000 0.7432 1.0000\n O O1 1.0000 0.0000 0.0000 0.3487 1.0000\n O O2 1.0000 0.0000 0.0000 0.6517 1.0000\n O O3 1.0000 0.0000 0.0000 0.8487 1.0000\n O O4 1.0000 0.0000 0.0000 0.1517 1.0000\n O O5 1.0000 0.5027 0.4973 0.3501 1.0000\n O O6 1.0000 0.5027 0.0055 0.3501 1.0000\n O O7 1.0000 0.9945 0.4973 0.3501 1.0000\n O O8 1.0000 0.4966 0.5034 0.6496 1.0000\n O O9 1.0000 0.4966 0.9933 0.6496 1.0000\n O O10 1.0000 0.0067 0.5034 0.6496 1.0000\n O O11 1.0000 0.4973 0.5027 0.8501 1.0000\n O O12 1.0000 0.0055 0.5027 0.8501 1.0000\n O O13 1.0000 0.5034 0.4966 0.1496 1.0000\n O O14 1.0000 0.5034 0.0067 0.1496 1.0000\n O O15 1.0000 0.9933 0.4966 0.1496 1.0000\n O O16 1.0000 0.1554 0.8446 0.4475 1.0000\n O O17 1.0000 0.1554 0.3107 0.4475 1.0000\n O O18 1.0000 0.6893 0.8446 0.4475 1.0000\n O O19 1.0000 0.8447 0.1553 0.5527 1.0000\n O O20 1.0000 0.8447 0.6894 0.5527 1.0000\n O O21 1.0000 0.3106 0.1553 0.5527 1.0000\n O O22 1.0000 0.8446 0.1554 0.9475 1.0000\n O O23 1.0000 0.8446 0.6893 0.9475 1.0000\n O O24 1.0000 0.3107 0.1554 0.9475 1.0000\n O O25 1.0000 0.1553 0.8447 0.0527 1.0000\n O O26 1.0000 0.1553 0.3106 0.0527 1.0000\n O O27 1.0000 0.6894 0.8447 0.0527 1.0000\n O O28 1.0000 0.1824 0.8176 0.2494 1.0000\n O O29 1.0000 0.1824 0.3648 0.2494 1.0000\n O O30 1.0000 0.6352 0.8176 0.2494 1.0000\n O O31 1.0000 0.8176 0.1824 0.7494 1.0000\n O O32 1.0000 0.8176 0.6352 0.7494 1.0000\n O O33 1.0000 0.3648 0.1824 0.7494 1.0000\n O O34 1.0000 0.3333 0.6667 0.5553 1.0000\n O O35 1.0000 0.6667 0.3333 0.4444 1.0000\n O O36 1.0000 0.6667 0.3333 0.0553 1.0000\n O O37 1.0000 0.3333 0.6667 0.9444 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba51(Pd12O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2604\n_cell_length_b 11.2312\n_cell_length_c 27.6901\n_cell_angle_alpha 89.7848\n_cell_angle_beta 90.1426\n_cell_angle_gamma 120.2613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba51(Pd12O5)2\n_chemical_formula_sum 'Ba51 Pd24 O10'\n_cell_volume 3024.6945\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3334 0.6668 0.9162 1\n Ba Ba1 1 0.9993 -0.0000 0.2503 1\n Ba Ba2 1 0.6667 0.3335 0.5834 1\n Ba Ba3 1 0.1310 0.8681 0.9673 1\n Ba Ba4 1 0.7984 0.2015 0.3007 1\n Ba Ba5 1 0.4646 0.5352 0.6341 1\n Ba Ba6 1 0.1313 0.2623 0.9670 1\n Ba Ba7 1 0.7973 0.5960 0.3006 1\n Ba Ba8 1 0.4651 0.9299 0.6337 1\n Ba Ba9 1 0.3331 0.6663 0.7654 1\n Ba Ba10 1 0.0003 0.9997 0.0993 1\n Ba Ba11 1 0.6665 0.3331 0.4321 1\n Ba Ba12 1 0.7364 0.8678 0.9673 1\n Ba Ba13 1 0.4033 0.2018 0.3005 1\n Ba Ba14 1 0.0705 0.5351 0.6339 1\n Ba Ba15 1 0.7889 0.5764 0.8869 1\n Ba Ba16 1 0.4566 0.9118 0.2191 1\n Ba Ba17 1 0.1218 0.2432 0.5537 1\n Ba Ba18 1 0.5635 0.4637 0.7749 1\n Ba Ba19 1 0.2185 0.7820 0.1093 1\n Ba Ba20 1 0.8970 0.1306 0.4417 1\n Ba Ba21 1 0.4321 0.2146 0.8918 1\n Ba Ba22 1 0.0877 0.5425 0.2191 1\n Ba Ba23 1 0.7665 0.8820 0.5584 1\n Ba Ba24 1 0.5499 0.0995 0.7756 1\n Ba Ba25 1 0.1983 0.4321 0.1090 1\n Ba Ba26 1 0.8835 0.7660 0.4421 1\n Ba Ba27 1 0.7832 0.2164 0.8925 1\n Ba Ba28 1 0.4484 0.5502 0.2243 1\n Ba Ba29 1 0.1159 0.8818 0.5585 1\n Ba Ba30 1 0.9003 0.4640 0.7749 1\n Ba Ba31 1 0.5673 0.8011 0.1091 1\n Ba Ba32 1 0.2341 0.1312 0.4417 1\n Ba Ba33 1 0.8762 0.7527 0.6961 1\n Ba Ba34 1 0.5421 0.0848 0.0307 1\n Ba Ba35 1 0.2091 0.4197 0.3626 1\n Ba Ba36 1 0.1045 0.8664 0.8094 1\n Ba Ba37 1 0.7830 0.2165 0.1417 1\n Ba Ba38 1 0.4379 0.5335 0.4761 1\n Ba Ba39 1 0.2384 0.1193 0.6907 1\n Ba Ba40 1 0.9151 0.4584 0.0307 1\n Ba Ba41 1 0.5731 0.7872 0.3572 1\n Ba Ba42 1 0.1197 0.2393 0.8095 1\n Ba Ba43 1 0.8040 0.5711 0.1423 1\n Ba Ba44 1 0.4529 0.9056 0.4761 1\n Ba Ba45 1 0.8811 0.1192 0.6905 1\n Ba Ba46 1 0.5496 0.4519 0.0250 1\n Ba Ba47 1 0.2141 0.7848 0.3573 1\n Ba Ba48 1 0.7624 0.8663 0.8093 1\n Ba Ba49 1 0.4284 0.1961 0.1422 1\n Ba Ba50 1 0.0956 0.5327 0.4762 1\n Pd Pd51 1 0.4777 0.5171 0.8801 1\n Pd Pd52 1 0.1483 0.8556 0.2140 1\n Pd Pd53 1 0.8111 0.1843 0.5469 1\n Pd Pd54 1 0.4797 0.9598 0.8792 1\n Pd Pd55 1 0.1487 0.2923 0.2136 1\n Pd Pd56 1 0.8126 0.6261 0.5463 1\n Pd Pd57 1 0.6646 0.3303 0.6932 1\n Pd Pd58 1 0.3365 0.6656 0.0261 1\n Pd Pd59 1 0.9973 0.9962 0.3600 1\n Pd Pd60 1 0.0404 0.5182 0.8792 1\n Pd Pd61 1 0.7069 0.8517 0.2144 1\n Pd Pd62 1 0.3726 0.1843 0.5472 1\n Pd Pd63 1 0.1948 0.8079 0.7014 1\n Pd Pd64 1 0.8608 0.1398 0.0341 1\n Pd Pd65 1 0.5271 0.4739 0.3680 1\n Pd Pd66 1 0.1932 0.3862 0.7016 1\n Pd Pd67 1 0.8606 0.7219 0.0347 1\n Pd Pd68 1 0.5267 0.0529 0.3684 1\n Pd Pd69 1 0.0004 0.0012 0.8950 1\n Pd Pd70 1 0.6662 0.3342 0.2287 1\n Pd Pd71 1 0.3341 0.6682 0.5617 1\n Pd Pd72 1 0.6127 0.8076 0.7014 1\n Pd Pd73 1 0.2796 0.1404 0.0340 1\n Pd Pd74 1 0.9455 0.4734 0.3686 1\n O O75 1 0.6634 0.3270 0.8343 1\n O O76 1 0.3361 0.6637 0.1683 1\n O O77 1 0.9966 0.9939 0.5011 1\n O O78 1 0.0012 0.0026 0.7490 1\n O O79 1 0.6660 0.3355 0.0819 1\n O O80 1 0.3343 0.6696 0.4156 1\n O O81 1 0.5011 0.0007 0.1251 1\n O O82 1 0.1669 0.3335 0.4580 1\n O O83 1 0.8338 0.6670 0.7913 1\n O O84 1 0.9994 0.4989 0.1251 1\n", + "output": "data_image0\n_chemical_formula_structural Ba50Pd24O10\n_chemical_formula_sum \"Ba50 Pd24 O10\"\n_cell_length_a 11.2604\n_cell_length_b 11.2312\n_cell_length_c 27.6901\n_cell_angle_alpha 89.7848\n_cell_angle_beta 90.1426\n_cell_angle_gamma 120.2613\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3334 0.6668 0.9162 1.0000\n Ba Ba2 1.0000 0.9993 1.0000 0.2503 1.0000\n Ba Ba3 1.0000 0.6667 0.3335 0.5834 1.0000\n Ba Ba4 1.0000 0.1310 0.8681 0.9673 1.0000\n Ba Ba5 1.0000 0.7984 0.2015 0.3007 1.0000\n Ba Ba6 1.0000 0.4646 0.5352 0.6341 1.0000\n Ba Ba7 1.0000 0.1313 0.2623 0.9670 1.0000\n Ba Ba8 1.0000 0.7973 0.5960 0.3006 1.0000\n Ba Ba9 1.0000 0.4651 0.9299 0.6337 1.0000\n Ba Ba10 1.0000 0.3331 0.6663 0.7654 1.0000\n Ba Ba11 1.0000 0.0003 0.9997 0.0993 1.0000\n Ba Ba12 1.0000 0.6665 0.3331 0.4321 1.0000\n Ba Ba13 1.0000 0.7364 0.8678 0.9673 1.0000\n Ba Ba14 1.0000 0.4033 0.2018 0.3005 1.0000\n Ba Ba15 1.0000 0.0705 0.5351 0.6339 1.0000\n Ba Ba16 1.0000 0.7889 0.5764 0.8869 1.0000\n Ba Ba17 1.0000 0.4566 0.9118 0.2191 1.0000\n Ba Ba18 1.0000 0.1218 0.2432 0.5537 1.0000\n Ba Ba19 1.0000 0.5635 0.4637 0.7749 1.0000\n Ba Ba20 1.0000 0.2185 0.7820 0.1093 1.0000\n Ba Ba21 1.0000 0.8970 0.1306 0.4417 1.0000\n Ba Ba22 1.0000 0.4321 0.2146 0.8918 1.0000\n Ba Ba23 1.0000 0.0877 0.5425 0.2191 1.0000\n Ba Ba24 1.0000 0.7665 0.8820 0.5584 1.0000\n Ba Ba25 1.0000 0.5499 0.0995 0.7756 1.0000\n Ba Ba26 1.0000 0.1983 0.4321 0.1090 1.0000\n Ba Ba27 1.0000 0.7832 0.2164 0.8925 1.0000\n Ba Ba28 1.0000 0.4484 0.5502 0.2243 1.0000\n Ba Ba29 1.0000 0.1159 0.8818 0.5585 1.0000\n Ba Ba30 1.0000 0.9003 0.4640 0.7749 1.0000\n Ba Ba31 1.0000 0.5673 0.8011 0.1091 1.0000\n Ba Ba32 1.0000 0.2341 0.1312 0.4417 1.0000\n Ba Ba33 1.0000 0.8762 0.7527 0.6961 1.0000\n Ba Ba34 1.0000 0.5421 0.0848 0.0307 1.0000\n Ba Ba35 1.0000 0.2091 0.4197 0.3626 1.0000\n Ba Ba36 1.0000 0.1045 0.8664 0.8094 1.0000\n Ba Ba37 1.0000 0.7830 0.2165 0.1417 1.0000\n Ba Ba38 1.0000 0.4379 0.5335 0.4761 1.0000\n Ba Ba39 1.0000 0.2384 0.1193 0.6907 1.0000\n Ba Ba40 1.0000 0.9151 0.4584 0.0307 1.0000\n Ba Ba41 1.0000 0.5731 0.7872 0.3572 1.0000\n Ba Ba42 1.0000 0.1197 0.2393 0.8095 1.0000\n Ba Ba43 1.0000 0.8040 0.5711 0.1423 1.0000\n Ba Ba44 1.0000 0.4529 0.9056 0.4761 1.0000\n Ba Ba45 1.0000 0.8811 0.1192 0.6905 1.0000\n Ba Ba46 1.0000 0.5496 0.4519 0.0250 1.0000\n Ba Ba47 1.0000 0.2141 0.7848 0.3573 1.0000\n Ba Ba48 1.0000 0.7624 0.8663 0.8093 1.0000\n Ba Ba49 1.0000 0.4284 0.1961 0.1422 1.0000\n Ba Ba50 1.0000 0.0956 0.5327 0.4762 1.0000\n Pd Pd1 1.0000 0.4777 0.5171 0.8801 1.0000\n Pd Pd2 1.0000 0.1483 0.8556 0.2140 1.0000\n Pd Pd3 1.0000 0.8111 0.1843 0.5469 1.0000\n Pd Pd4 1.0000 0.4797 0.9598 0.8792 1.0000\n Pd Pd5 1.0000 0.1487 0.2923 0.2136 1.0000\n Pd Pd6 1.0000 0.8126 0.6261 0.5463 1.0000\n Pd Pd7 1.0000 0.6646 0.3303 0.6932 1.0000\n Pd Pd8 1.0000 0.3365 0.6656 0.0261 1.0000\n Pd Pd9 1.0000 0.9973 0.9962 0.3600 1.0000\n Pd Pd10 1.0000 0.0404 0.5182 0.8792 1.0000\n Pd Pd11 1.0000 0.7069 0.8517 0.2144 1.0000\n Pd Pd12 1.0000 0.3726 0.1843 0.5472 1.0000\n Pd Pd13 1.0000 0.1948 0.8079 0.7014 1.0000\n Pd Pd14 1.0000 0.8608 0.1398 0.0341 1.0000\n Pd Pd15 1.0000 0.5271 0.4739 0.3680 1.0000\n Pd Pd16 1.0000 0.1932 0.3862 0.7016 1.0000\n Pd Pd17 1.0000 0.8606 0.7219 0.0347 1.0000\n Pd Pd18 1.0000 0.5267 0.0529 0.3684 1.0000\n Pd Pd19 1.0000 0.0004 0.0012 0.8950 1.0000\n Pd Pd20 1.0000 0.6662 0.3342 0.2287 1.0000\n Pd Pd21 1.0000 0.3341 0.6682 0.5617 1.0000\n Pd Pd22 1.0000 0.6127 0.8076 0.7014 1.0000\n Pd Pd23 1.0000 0.2796 0.1404 0.0340 1.0000\n Pd Pd24 1.0000 0.9455 0.4734 0.3686 1.0000\n O O1 1.0000 0.6634 0.3270 0.8343 1.0000\n O O2 1.0000 0.3361 0.6637 0.1683 1.0000\n O O3 1.0000 0.9966 0.9939 0.5011 1.0000\n O O4 1.0000 0.0012 0.0026 0.7490 1.0000\n O O5 1.0000 0.6660 0.3355 0.0819 1.0000\n O O6 1.0000 0.3343 0.6696 0.4156 1.0000\n O O7 1.0000 0.5011 0.0007 0.1251 1.0000\n O O8 1.0000 0.1669 0.3335 0.4580 1.0000\n O O9 1.0000 0.8338 0.6670 0.7913 1.0000\n O O10 1.0000 0.9994 0.4989 0.1251 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg(InS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7276\n_cell_length_b 12.3900\n_cell_length_c 12.6738\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(InS2)2\n_chemical_formula_sum 'Mg4 In8 S16'\n_cell_volume 585.3417\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.1246 0.4254 1\n Mg Mg1 1 0.2500 0.8754 0.5746 1\n Mg Mg2 1 0.2500 0.3754 0.9254 1\n Mg Mg3 1 0.7500 0.6246 0.0746 1\n In In4 1 0.2500 0.1094 0.0871 1\n In In5 1 0.7500 0.8906 0.9129 1\n In In6 1 0.7500 0.3906 0.5871 1\n In In7 1 0.2500 0.6094 0.4129 1\n In In8 1 0.2500 0.1452 0.7022 1\n In In9 1 0.7500 0.8548 0.2978 1\n In In10 1 0.7500 0.3548 0.2022 1\n In In11 1 0.2500 0.6452 0.7978 1\n S S12 1 0.7500 0.0253 0.6095 1\n S S13 1 0.2500 0.9747 0.3905 1\n S S14 1 0.2500 0.4747 0.1095 1\n S S15 1 0.7500 0.5253 0.8905 1\n S S16 1 0.2500 0.0322 0.8817 1\n S S17 1 0.7500 0.9678 0.1183 1\n S S18 1 0.7500 0.4678 0.3817 1\n S S19 1 0.2500 0.5322 0.6183 1\n S S20 1 0.2500 0.2145 0.2649 1\n S S21 1 0.7500 0.7855 0.7351 1\n S S22 1 0.7500 0.2855 0.7649 1\n S S23 1 0.2500 0.7145 0.2351 1\n S S24 1 0.7500 0.2507 0.0228 1\n S S25 1 0.2500 0.7493 0.9772 1\n S S26 1 0.2500 0.2493 0.5228 1\n S S27 1 0.7500 0.7507 0.4772 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4In7S16\n_chemical_formula_sum \"Mg4 In7 S16\"\n_cell_length_a 3.7276\n_cell_length_b 12.3900\n_cell_length_c 12.6738\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1246 0.4254 1.0000\n Mg Mg2 1.0000 0.2500 0.8754 0.5746 1.0000\n Mg Mg3 1.0000 0.2500 0.3754 0.9254 1.0000\n Mg Mg4 1.0000 0.7500 0.6246 0.0746 1.0000\n In In1 1.0000 0.2500 0.1094 0.0871 1.0000\n In In2 1.0000 0.7500 0.8906 0.9129 1.0000\n In In3 1.0000 0.2500 0.6094 0.4129 1.0000\n In In4 1.0000 0.2500 0.1452 0.7022 1.0000\n In In5 1.0000 0.7500 0.8548 0.2978 1.0000\n In In6 1.0000 0.7500 0.3548 0.2022 1.0000\n In In7 1.0000 0.2500 0.6452 0.7978 1.0000\n S S1 1.0000 0.7500 0.0253 0.6095 1.0000\n S S2 1.0000 0.2500 0.9747 0.3905 1.0000\n S S3 1.0000 0.2500 0.4747 0.1095 1.0000\n S S4 1.0000 0.7500 0.5253 0.8905 1.0000\n S S5 1.0000 0.2500 0.0322 0.8817 1.0000\n S S6 1.0000 0.7500 0.9678 0.1183 1.0000\n S S7 1.0000 0.7500 0.4678 0.3817 1.0000\n S S8 1.0000 0.2500 0.5322 0.6183 1.0000\n S S9 1.0000 0.2500 0.2145 0.2649 1.0000\n S S10 1.0000 0.7500 0.7855 0.7351 1.0000\n S S11 1.0000 0.7500 0.2855 0.7649 1.0000\n S S12 1.0000 0.2500 0.7145 0.2351 1.0000\n S S13 1.0000 0.7500 0.2507 0.0228 1.0000\n S S14 1.0000 0.2500 0.7493 0.9772 1.0000\n S S15 1.0000 0.2500 0.2493 0.5228 1.0000\n S S16 1.0000 0.7500 0.7507 0.4772 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2CaCu2MoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9305\n_cell_length_b 3.9305\n_cell_length_c 12.4258\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaCu2MoO8\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Mo1 O8'\n_cell_volume 191.9629\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5000 0.5000 0.7867 1\n Ba Ba1 1 0.5000 0.5000 0.2133 1\n Ca Ca2 1 0.5000 0.5000 0.5000 1\n Cu Cu3 1 0.0000 0.0000 0.3788 1\n Cu Cu4 1 0.0000 0.0000 0.6212 1\n Mo Mo5 1 0.0000 0.0000 0.0000 1\n O O6 1 0.5000 0.0000 0.6263 1\n O O7 1 0.0000 0.5000 0.6263 1\n O O8 1 0.5000 0.0000 0.3737 1\n O O9 1 0.0000 0.5000 0.3737 1\n O O10 1 0.0000 0.5000 0.0000 1\n O O11 1 0.5000 0.0000 0.0000 1\n O O12 1 0.0000 0.0000 0.1537 1\n O O13 1 0.0000 0.0000 0.8463 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Cu2MoO8\n_chemical_formula_sum \"Ba2 Cu2 Mo1 O8\"\n_cell_length_a 3.9305\n_cell_length_b 3.9305\n_cell_length_c 12.4258\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5000 0.5000 0.7867 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.2133 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.3788 1.0000\n Cu Cu2 1.0000 0.0000 0.0000 0.6212 1.0000\n Mo Mo1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.5000 0.0000 0.6263 1.0000\n O O2 1.0000 0.0000 0.5000 0.6263 1.0000\n O O3 1.0000 0.5000 0.0000 0.3737 1.0000\n O O4 1.0000 0.0000 0.5000 0.3737 1.0000\n O O5 1.0000 0.0000 0.5000 0.0000 1.0000\n O O6 1.0000 0.5000 0.0000 0.0000 1.0000\n O O7 1.0000 0.0000 0.0000 0.1537 1.0000\n O O8 1.0000 0.0000 0.0000 0.8463 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb12Ca(ClO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9971\n_cell_length_b 8.4185\n_cell_length_c 11.3557\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.6215\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb12Ca(ClO)4\n_chemical_formula_sum 'Rb12 Ca1 Cl4 O4'\n_cell_volume 753.7580\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0982 0.5005 0.2500 1\n Rb Rb1 1 0.2436 0.1651 0.4866 1\n Rb Rb2 1 0.2436 0.1651 0.0134 1\n Rb Rb3 1 0.2895 0.6913 0.9504 1\n Rb Rb4 1 0.2895 0.6913 0.5496 1\n Rb Rb5 1 0.4518 0.9561 0.2500 1\n Rb Rb6 1 0.5627 0.0458 0.7500 1\n Rb Rb7 1 0.7349 0.3018 0.0312 1\n Rb Rb8 1 0.7349 0.3018 0.4688 1\n Rb Rb9 1 0.7720 0.8449 0.0512 1\n Rb Rb10 1 0.7720 0.8449 0.4488 1\n Rb Rb11 1 0.8550 0.6005 0.7500 1\n Ca Ca12 1 0.1034 0.3211 0.7500 1\n Cl Cl13 1 0.9294 0.1296 0.2500 1\n Cl Cl14 1 0.5069 0.5063 0.2500 1\n Cl Cl15 1 0.4592 0.4126 0.7500 1\n Cl Cl16 1 0.0485 0.9810 0.7500 1\n O O17 1 0.0245 0.4256 0.9063 1\n O O18 1 0.0245 0.4256 0.5937 1\n O O19 1 0.5114 0.9947 1.0000 1\n O O20 1 0.5114 0.9947 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Rb12CaCl3O4\n_chemical_formula_sum \"Rb12 Ca1 Cl3 O4\"\n_cell_length_a 7.9971\n_cell_length_b 8.4185\n_cell_length_c 11.3557\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.6215\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0982 0.5005 0.2500 1.0000\n Rb Rb2 1.0000 0.2436 0.1651 0.4866 1.0000\n Rb Rb3 1.0000 0.2436 0.1651 0.0134 1.0000\n Rb Rb4 1.0000 0.2895 0.6913 0.9504 1.0000\n Rb Rb5 1.0000 0.2895 0.6913 0.5496 1.0000\n Rb Rb6 1.0000 0.4518 0.9561 0.2500 1.0000\n Rb Rb7 1.0000 0.5627 0.0458 0.7500 1.0000\n Rb Rb8 1.0000 0.7349 0.3018 0.0312 1.0000\n Rb Rb9 1.0000 0.7349 0.3018 0.4688 1.0000\n Rb Rb10 1.0000 0.7720 0.8449 0.0512 1.0000\n Rb Rb11 1.0000 0.7720 0.8449 0.4488 1.0000\n Rb Rb12 1.0000 0.8550 0.6005 0.7500 1.0000\n Ca Ca1 1.0000 0.1034 0.3211 0.7500 1.0000\n Cl Cl1 1.0000 0.9294 0.1296 0.2500 1.0000\n Cl Cl2 1.0000 0.5069 0.5063 0.2500 1.0000\n Cl Cl3 1.0000 0.0485 0.9810 0.7500 1.0000\n O O1 1.0000 0.0245 0.4256 0.9063 1.0000\n O O2 1.0000 0.0245 0.4256 0.5937 1.0000\n O O3 1.0000 0.5114 0.9947 1.0000 1.0000\n O O4 1.0000 0.5114 0.9947 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgV4(CuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6190\n_cell_length_b 6.3395\n_cell_length_c 6.4568\n_cell_angle_alpha 107.7412\n_cell_angle_beta 110.6870\n_cell_angle_gamma 107.8451\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV4(CuO4)3\n_chemical_formula_sum 'Mg1 V4 Cu3 O12'\n_cell_volume 213.7619\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6736 0.5391 0.1337 1\n V V1 1 0.5222 0.5047 0.5147 1\n V V2 1 0.0116 0.5081 0.0146 1\n V V3 1 0.0143 0.0008 0.5058 1\n V V4 1 0.5259 0.9979 0.0080 1\n Cu Cu5 1 0.0194 0.5112 0.5101 1\n Cu Cu6 1 0.2851 0.4240 0.8610 1\n Cu Cu7 1 0.5198 0.0066 0.5131 1\n O O8 1 0.1261 0.8239 0.3250 1\n O O9 1 0.8223 0.6852 0.5005 1\n O O10 1 0.3161 0.5041 0.1918 1\n O O11 1 0.2110 0.6987 0.8839 1\n O O12 1 0.7390 0.5265 0.8397 1\n O O13 1 0.2141 0.3289 0.5226 1\n O O14 1 0.7147 0.8942 0.1949 1\n O O15 1 0.3459 0.1367 0.8383 1\n O O16 1 0.8339 0.3201 0.1416 1\n O O17 1 0.5279 0.8145 0.6950 1\n O O18 1 0.5080 0.2010 0.3325 1\n O O19 1 0.8920 0.1780 0.6920 1\n", + "output": "data_image0\n_chemical_formula_structural MgV3Cu3O12\n_chemical_formula_sum \"Mg1 V3 Cu3 O12\"\n_cell_length_a 6.6190\n_cell_length_b 6.3395\n_cell_length_c 6.4568\n_cell_angle_alpha 107.7412\n_cell_angle_beta 110.6870\n_cell_angle_gamma 107.8451\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6736 0.5391 0.1337 1.0000\n V V1 1.0000 0.0116 0.5081 0.0146 1.0000\n V V2 1.0000 0.0143 0.0008 0.5058 1.0000\n V V3 1.0000 0.5259 0.9979 0.0080 1.0000\n Cu Cu1 1.0000 0.0194 0.5112 0.5101 1.0000\n Cu Cu2 1.0000 0.2851 0.4240 0.8610 1.0000\n Cu Cu3 1.0000 0.5198 0.0066 0.5131 1.0000\n O O1 1.0000 0.1261 0.8239 0.3250 1.0000\n O O2 1.0000 0.8223 0.6852 0.5005 1.0000\n O O3 1.0000 0.3161 0.5041 0.1918 1.0000\n O O4 1.0000 0.2110 0.6987 0.8839 1.0000\n O O5 1.0000 0.7390 0.5265 0.8397 1.0000\n O O6 1.0000 0.2141 0.3289 0.5226 1.0000\n O O7 1.0000 0.7147 0.8942 0.1949 1.0000\n O O8 1.0000 0.3459 0.1367 0.8383 1.0000\n O O9 1.0000 0.8339 0.3201 0.1416 1.0000\n O O10 1.0000 0.5279 0.8145 0.6950 1.0000\n O O11 1.0000 0.5080 0.2010 0.3325 1.0000\n O O12 1.0000 0.8920 0.1780 0.6920 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgTi3V5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9268\n_cell_length_b 5.9122\n_cell_length_c 9.4145\n_cell_angle_alpha 91.0827\n_cell_angle_beta 89.5759\n_cell_angle_gamma 119.9243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi3V5O16\n_chemical_formula_sum 'Mg1 Ti3 V5 O16'\n_cell_volume 285.8595\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8240 0.6362 0.4494 1\n Ti Ti1 1 0.1636 0.8210 0.1844 1\n Ti Ti2 1 0.1763 0.3247 0.2191 1\n Ti Ti3 1 0.3206 0.1230 0.7084 1\n V V4 1 0.3446 0.6763 0.4866 1\n V V5 1 0.6683 0.8559 0.2099 1\n V V6 1 0.6737 0.3251 0.9877 1\n V V7 1 0.8587 0.1945 0.7027 1\n V V8 1 0.7776 0.6562 0.7461 1\n O O9 1 0.1480 0.8258 0.5928 1\n O O10 1 0.0527 0.5361 0.3367 1\n O O11 1 0.3351 0.6576 0.1023 1\n O O12 1 0.0055 0.9925 0.3169 1\n O O13 1 0.0034 0.0134 0.8124 1\n O O14 1 0.1599 0.3414 0.6049 1\n O O15 1 0.4986 0.9606 0.3297 1\n O O16 1 0.4926 0.5260 0.3392 1\n O O17 1 0.3377 0.1633 0.1061 1\n O O18 1 0.6780 0.8341 0.5996 1\n O O19 1 0.5025 0.4747 0.8493 1\n O O20 1 0.5232 0.0408 0.8205 1\n O O21 1 0.6648 0.3573 0.6061 1\n O O22 1 0.8307 0.6681 0.1065 1\n O O23 1 0.9424 0.4826 0.8399 1\n O O24 1 0.8509 0.1796 0.1085 1\n", + "output": "data_image0\n_chemical_formula_structural MgTi3V5O15\n_chemical_formula_sum \"Mg1 Ti3 V5 O15\"\n_cell_length_a 5.9268\n_cell_length_b 5.9122\n_cell_length_c 9.4145\n_cell_angle_alpha 91.0827\n_cell_angle_beta 89.5759\n_cell_angle_gamma 119.9243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8240 0.6362 0.4494 1.0000\n Ti Ti1 1.0000 0.1636 0.8210 0.1844 1.0000\n Ti Ti2 1.0000 0.1763 0.3247 0.2191 1.0000\n Ti Ti3 1.0000 0.3206 0.1230 0.7084 1.0000\n V V1 1.0000 0.3446 0.6763 0.4866 1.0000\n V V2 1.0000 0.6683 0.8559 0.2099 1.0000\n V V3 1.0000 0.6737 0.3251 0.9877 1.0000\n V V4 1.0000 0.8587 0.1945 0.7027 1.0000\n V V5 1.0000 0.7776 0.6562 0.7461 1.0000\n O O1 1.0000 0.1480 0.8258 0.5928 1.0000\n O O2 1.0000 0.0527 0.5361 0.3367 1.0000\n O O3 1.0000 0.0055 0.9925 0.3169 1.0000\n O O4 1.0000 0.0034 0.0134 0.8124 1.0000\n O O5 1.0000 0.1599 0.3414 0.6049 1.0000\n O O6 1.0000 0.4986 0.9606 0.3297 1.0000\n O O7 1.0000 0.4926 0.5260 0.3392 1.0000\n O O8 1.0000 0.3377 0.1633 0.1061 1.0000\n O O9 1.0000 0.6780 0.8341 0.5996 1.0000\n O O10 1.0000 0.5025 0.4747 0.8493 1.0000\n O O11 1.0000 0.5232 0.0408 0.8205 1.0000\n O O12 1.0000 0.6648 0.3573 0.6061 1.0000\n O O13 1.0000 0.8307 0.6681 0.1065 1.0000\n O O14 1.0000 0.9424 0.4826 0.8399 1.0000\n O O15 1.0000 0.8509 0.1796 0.1085 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 34 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba10MgAs6(ClO12)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0144\n_cell_length_b 10.8815\n_cell_length_c 7.7957\n_cell_angle_alpha 88.3960\n_cell_angle_beta 91.7911\n_cell_angle_gamma 117.0547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba10MgAs6(ClO12)2\n_chemical_formula_sum 'Ba10 Mg1 As6 Cl2 O24'\n_cell_volume 831.5886\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6626 0.3083 0.5210 1\n Ba Ba1 1 0.3316 0.6603 0.5019 1\n Ba Ba2 1 0.0359 0.2904 0.2437 1\n Ba Ba3 1 0.3205 0.6540 0.0015 1\n Ba Ba4 1 0.7613 0.7652 0.2391 1\n Ba Ba5 1 0.2633 0.0152 0.2364 1\n Ba Ba6 1 0.7828 0.0117 0.7356 1\n Ba Ba7 1 0.9911 0.7395 0.7393 1\n Ba Ba8 1 0.6868 0.3906 0.0059 1\n Ba Ba9 1 0.2671 0.2755 0.7519 1\n Mg Mg10 1 0.5753 0.0794 0.9209 1\n As As11 1 0.9691 0.5921 0.2507 1\n As As12 1 0.6172 0.6427 0.7322 1\n As As13 1 0.3372 0.9492 0.7528 1\n As As14 1 0.4186 0.3821 0.2583 1\n As As15 1 0.0417 0.4282 0.7368 1\n As As16 1 0.6152 0.0076 0.2505 1\n Cl Cl17 1 0.0241 0.0261 0.9958 1\n Cl Cl18 1 0.0130 0.0190 0.4820 1\n O O19 1 0.6914 0.7482 0.9050 1\n O O20 1 0.3262 0.4742 0.2597 1\n O O21 1 0.3814 0.2670 0.4303 1\n O O22 1 0.4421 0.5525 0.7564 1\n O O23 1 0.1212 0.3813 0.5681 1\n O O24 1 0.6874 0.5292 0.7193 1\n O O25 1 0.7209 0.2203 0.8004 1\n O O26 1 0.1484 0.6137 0.7386 1\n O O27 1 0.5923 0.4890 0.2624 1\n O O28 1 0.7152 0.0178 0.0799 1\n O O29 1 0.1178 0.3842 0.9227 1\n O O30 1 0.8734 0.4130 0.2679 1\n O O31 1 0.4655 0.8973 0.7943 1\n O O32 1 0.9090 0.6386 0.0641 1\n O O33 1 0.9282 0.6692 0.4124 1\n O O34 1 0.4271 0.1256 0.7794 1\n O O35 1 0.3787 0.2823 0.0766 1\n O O36 1 0.7088 0.0833 0.4303 1\n O O37 1 0.1394 0.6343 0.2453 1\n O O38 1 0.2271 0.8816 0.9211 1\n O O39 1 0.4915 0.8404 0.2690 1\n O O40 1 0.2607 0.8981 0.5560 1\n O O41 1 0.6517 0.7511 0.5554 1\n O O42 1 0.5363 0.1080 0.1708 1\n", + "output": "data_image0\n_chemical_formula_structural Ba10MgAs6Cl2O23\n_chemical_formula_sum \"Ba10 Mg1 As6 Cl2 O23\"\n_cell_length_a 11.0144\n_cell_length_b 10.8815\n_cell_length_c 7.7957\n_cell_angle_alpha 88.3960\n_cell_angle_beta 91.7911\n_cell_angle_gamma 117.0547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6626 0.3083 0.5210 1.0000\n Ba Ba2 1.0000 0.3316 0.6603 0.5019 1.0000\n Ba Ba3 1.0000 0.0359 0.2904 0.2437 1.0000\n Ba Ba4 1.0000 0.3205 0.6540 0.0015 1.0000\n Ba Ba5 1.0000 0.7613 0.7652 0.2391 1.0000\n Ba Ba6 1.0000 0.2633 0.0152 0.2364 1.0000\n Ba Ba7 1.0000 0.7828 0.0117 0.7356 1.0000\n Ba Ba8 1.0000 0.9911 0.7395 0.7393 1.0000\n Ba Ba9 1.0000 0.6868 0.3906 0.0059 1.0000\n Ba Ba10 1.0000 0.2671 0.2755 0.7519 1.0000\n Mg Mg1 1.0000 0.5753 0.0794 0.9209 1.0000\n As As1 1.0000 0.9691 0.5921 0.2507 1.0000\n As As2 1.0000 0.6172 0.6427 0.7322 1.0000\n As As3 1.0000 0.3372 0.9492 0.7528 1.0000\n As As4 1.0000 0.4186 0.3821 0.2583 1.0000\n As As5 1.0000 0.0417 0.4282 0.7368 1.0000\n As As6 1.0000 0.6152 0.0076 0.2505 1.0000\n Cl Cl1 1.0000 0.0241 0.0261 0.9958 1.0000\n Cl Cl2 1.0000 0.0130 0.0190 0.4820 1.0000\n O O1 1.0000 0.6914 0.7482 0.9050 1.0000\n O O2 1.0000 0.3262 0.4742 0.2597 1.0000\n O O3 1.0000 0.3814 0.2670 0.4303 1.0000\n O O4 1.0000 0.4421 0.5525 0.7564 1.0000\n O O5 1.0000 0.1212 0.3813 0.5681 1.0000\n O O6 1.0000 0.6874 0.5292 0.7193 1.0000\n O O7 1.0000 0.7209 0.2203 0.8004 1.0000\n O O8 1.0000 0.1484 0.6137 0.7386 1.0000\n O O9 1.0000 0.5923 0.4890 0.2624 1.0000\n O O10 1.0000 0.7152 0.0178 0.0799 1.0000\n O O11 1.0000 0.1178 0.3842 0.9227 1.0000\n O O12 1.0000 0.8734 0.4130 0.2679 1.0000\n O O13 1.0000 0.4655 0.8973 0.7943 1.0000\n O O14 1.0000 0.9090 0.6386 0.0641 1.0000\n O O15 1.0000 0.9282 0.6692 0.4124 1.0000\n O O16 1.0000 0.3787 0.2823 0.0766 1.0000\n O O17 1.0000 0.7088 0.0833 0.4303 1.0000\n O O18 1.0000 0.1394 0.6343 0.2453 1.0000\n O O19 1.0000 0.2271 0.8816 0.9211 1.0000\n O O20 1.0000 0.4915 0.8404 0.2690 1.0000\n O O21 1.0000 0.2607 0.8981 0.5560 1.0000\n O O22 1.0000 0.6517 0.7511 0.5554 1.0000\n O O23 1.0000 0.5363 0.1080 0.1708 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe6Sb10(IO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9193\n_cell_length_b 9.3575\n_cell_length_c 12.4430\n_cell_angle_alpha 81.1173\n_cell_angle_beta 85.0163\n_cell_angle_gamma 73.9859\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe6Sb10(IO3)6\n_chemical_formula_sum 'Mg1 Fe6 Sb10 I6 O18'\n_cell_volume 874.7294\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 -0.0000 0.5000 1\n Fe Fe1 1 0.7715 0.9752 0.3278 1\n Fe Fe2 1 0.2285 0.0248 0.6722 1\n Fe Fe3 1 0.0350 0.9505 0.1239 1\n Fe Fe4 1 0.9650 0.0495 0.8761 1\n Fe Fe5 1 0.6225 0.0869 0.0572 1\n Fe Fe6 1 0.3775 0.9131 0.9428 1\n Sb Sb7 1 0.8990 0.1884 0.5028 1\n Sb Sb8 1 0.1010 0.8116 0.4972 1\n Sb Sb9 1 0.2251 0.1842 0.2512 1\n Sb Sb10 1 0.7749 0.8158 0.7488 1\n Sb Sb11 1 0.5472 0.1888 0.7369 1\n Sb Sb12 1 0.4528 0.8112 0.2631 1\n Sb Sb13 1 0.2146 0.2624 0.9743 1\n Sb Sb14 1 0.7854 0.7376 0.0257 1\n Sb Sb15 1 0.7902 0.3144 0.2024 1\n Sb Sb16 1 0.2098 0.6856 0.7976 1\n I I17 1 0.7230 0.3436 0.9332 1\n I I18 1 0.2770 0.6564 0.0668 1\n I I19 1 0.9011 0.6758 0.2965 1\n I I20 1 0.0989 0.3242 0.7035 1\n I I21 1 0.4755 0.3194 0.4147 1\n I I22 1 0.5245 0.6806 0.5853 1\n O O23 1 0.1429 0.0683 0.9839 1\n O O24 1 0.8571 0.9317 0.0161 1\n O O25 1 0.8494 0.9745 0.4785 1\n O O26 1 0.1506 0.0255 0.5215 1\n O O27 1 0.7893 0.1032 0.1845 1\n O O28 1 0.2107 0.8968 0.8155 1\n O O29 1 0.4445 0.1272 0.8912 1\n O O30 1 0.5555 0.8728 0.1088 1\n O O31 1 0.7869 0.0301 0.7715 1\n O O32 1 0.2131 0.9699 0.2285 1\n O O33 1 0.4861 0.0350 0.6599 1\n O O34 1 0.5139 0.9650 0.3401 1\n O O35 1 0.0399 0.2851 0.1360 1\n O O36 1 0.9601 0.7149 0.8640 1\n O O37 1 0.0619 0.7773 0.6632 1\n O O38 1 0.9381 0.2227 0.3368 1\n O O39 1 0.6241 0.8044 0.8978 1\n O O40 1 0.3759 0.1956 0.1022 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe5Sb10I6O18\n_chemical_formula_sum \"Mg1 Fe5 Sb10 I6 O18\"\n_cell_length_a 7.9193\n_cell_length_b 9.3575\n_cell_length_c 12.4430\n_cell_angle_alpha 81.1173\n_cell_angle_beta 85.0163\n_cell_angle_gamma 73.9859\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe1 1.0000 0.7715 0.9752 0.3278 1.0000\n Fe Fe2 1.0000 0.2285 0.0248 0.6722 1.0000\n Fe Fe3 1.0000 0.0350 0.9505 0.1239 1.0000\n Fe Fe4 1.0000 0.6225 0.0869 0.0572 1.0000\n Fe Fe5 1.0000 0.3775 0.9131 0.9428 1.0000\n Sb Sb1 1.0000 0.8990 0.1884 0.5028 1.0000\n Sb Sb2 1.0000 0.1010 0.8116 0.4972 1.0000\n Sb Sb3 1.0000 0.2251 0.1842 0.2512 1.0000\n Sb Sb4 1.0000 0.7749 0.8158 0.7488 1.0000\n Sb Sb5 1.0000 0.5472 0.1888 0.7369 1.0000\n Sb Sb6 1.0000 0.4528 0.8112 0.2631 1.0000\n Sb Sb7 1.0000 0.2146 0.2624 0.9743 1.0000\n Sb Sb8 1.0000 0.7854 0.7376 0.0257 1.0000\n Sb Sb9 1.0000 0.7902 0.3144 0.2024 1.0000\n Sb Sb10 1.0000 0.2098 0.6856 0.7976 1.0000\n I I1 1.0000 0.7230 0.3436 0.9332 1.0000\n I I2 1.0000 0.2770 0.6564 0.0668 1.0000\n I I3 1.0000 0.9011 0.6758 0.2965 1.0000\n I I4 1.0000 0.0989 0.3242 0.7035 1.0000\n I I5 1.0000 0.4755 0.3194 0.4147 1.0000\n I I6 1.0000 0.5245 0.6806 0.5853 1.0000\n O O1 1.0000 0.1429 0.0683 0.9839 1.0000\n O O2 1.0000 0.8571 0.9317 0.0161 1.0000\n O O3 1.0000 0.8494 0.9745 0.4785 1.0000\n O O4 1.0000 0.1506 0.0255 0.5215 1.0000\n O O5 1.0000 0.7893 0.1032 0.1845 1.0000\n O O6 1.0000 0.2107 0.8968 0.8155 1.0000\n O O7 1.0000 0.4445 0.1272 0.8912 1.0000\n O O8 1.0000 0.5555 0.8728 0.1088 1.0000\n O O9 1.0000 0.7869 0.0301 0.7715 1.0000\n O O10 1.0000 0.2131 0.9699 0.2285 1.0000\n O O11 1.0000 0.4861 0.0350 0.6599 1.0000\n O O12 1.0000 0.5139 0.9650 0.3401 1.0000\n O O13 1.0000 0.0399 0.2851 0.1360 1.0000\n O O14 1.0000 0.9601 0.7149 0.8640 1.0000\n O O15 1.0000 0.0619 0.7773 0.6632 1.0000\n O O16 1.0000 0.9381 0.2227 0.3368 1.0000\n O O17 1.0000 0.6241 0.8044 0.8978 1.0000\n O O18 1.0000 0.3759 0.1956 0.1022 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaCd4(TcO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4602\n_cell_length_b 5.4154\n_cell_length_c 9.3312\n_cell_angle_alpha 81.3831\n_cell_angle_beta 98.6106\n_cell_angle_gamma 92.5478\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCd4(TcO3)4\n_chemical_formula_sum 'Ca1 Cd4 Tc4 O12'\n_cell_volume 269.6583\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0880 0.9205 0.1545 1\n Cd Cd1 1 0.4412 0.5404 0.3231 1\n Cd Cd2 1 0.7950 0.2242 0.3130 1\n Cd Cd3 1 0.4895 0.4697 0.7549 1\n Cd Cd4 1 0.0260 0.0186 0.7466 1\n Tc Tc5 1 0.0463 0.4466 0.9666 1\n Tc Tc6 1 0.4572 0.0303 0.5363 1\n Tc Tc7 1 0.9525 0.5651 0.5359 1\n Tc Tc8 1 0.5642 0.9178 0.9706 1\n O O9 1 0.7919 0.6592 0.9839 1\n O O10 1 0.7167 0.2848 0.6206 1\n O O11 1 0.1981 0.2813 0.5514 1\n O O12 1 0.2976 0.6910 0.0197 1\n O O13 1 0.3145 0.2048 0.9287 1\n O O14 1 0.1904 0.8055 0.4156 1\n O O15 1 0.7108 0.8119 0.5200 1\n O O16 1 0.8288 0.1606 0.9407 1\n O O17 1 0.6276 0.9182 0.1882 1\n O O18 1 0.1104 0.3280 0.1900 1\n O O19 1 0.4601 0.8823 0.7482 1\n O O20 1 0.0479 0.6011 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural CaCd3Tc4O12\n_chemical_formula_sum \"Ca1 Cd3 Tc4 O12\"\n_cell_length_a 5.4602\n_cell_length_b 5.4154\n_cell_length_c 9.3312\n_cell_angle_alpha 81.3831\n_cell_angle_beta 98.6106\n_cell_angle_gamma 92.5478\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0880 0.9205 0.1545 1.0000\n Cd Cd1 1.0000 0.7950 0.2242 0.3130 1.0000\n Cd Cd2 1.0000 0.4895 0.4697 0.7549 1.0000\n Cd Cd3 1.0000 0.0260 0.0186 0.7466 1.0000\n Tc Tc1 1.0000 0.0463 0.4466 0.9666 1.0000\n Tc Tc2 1.0000 0.4572 0.0303 0.5363 1.0000\n Tc Tc3 1.0000 0.9525 0.5651 0.5359 1.0000\n Tc Tc4 1.0000 0.5642 0.9178 0.9706 1.0000\n O O1 1.0000 0.7919 0.6592 0.9839 1.0000\n O O2 1.0000 0.7167 0.2848 0.6206 1.0000\n O O3 1.0000 0.1981 0.2813 0.5514 1.0000\n O O4 1.0000 0.2976 0.6910 0.0197 1.0000\n O O5 1.0000 0.3145 0.2048 0.9287 1.0000\n O O6 1.0000 0.1904 0.8055 0.4156 1.0000\n O O7 1.0000 0.7108 0.8119 0.5200 1.0000\n O O8 1.0000 0.8288 0.1606 0.9407 1.0000\n O O9 1.0000 0.6276 0.9182 0.1882 1.0000\n O O10 1.0000 0.1104 0.3280 0.1900 1.0000\n O O11 1.0000 0.4601 0.8823 0.7482 1.0000\n O O12 1.0000 0.0479 0.6011 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaMn2(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0907\n_cell_length_b 5.3335\n_cell_length_c 10.5862\n_cell_angle_alpha 85.9830\n_cell_angle_beta 108.9367\n_cell_angle_gamma 104.1001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn2(P2O7)2\n_chemical_formula_sum 'Ca1 Mn2 P4 O14'\n_cell_volume 315.4617\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2751 0.5900 0.5439 1\n Mn Mn1 1 0.8659 0.5116 0.1815 1\n Mn Mn2 1 0.1415 0.4674 0.8258 1\n P P3 1 0.1168 0.0779 0.3261 1\n P P4 1 0.7173 0.6370 0.8762 1\n P P5 1 0.3151 0.3688 0.1356 1\n P P6 1 0.8882 0.9128 0.6712 1\n O O7 1 0.0566 0.7841 0.3480 1\n O O8 1 0.8876 0.1810 0.2651 1\n O O9 1 0.4516 0.5581 0.7886 1\n O O10 1 0.1578 0.5487 0.1428 1\n O O11 1 0.2842 0.3011 0.9905 1\n O O12 1 0.6531 0.8187 0.5652 1\n O O13 1 0.8379 0.8967 0.8161 1\n O O14 1 0.2363 0.1022 0.2057 1\n O O15 1 0.2895 0.2310 0.4473 1\n O O16 1 0.7432 0.7028 0.0183 1\n O O17 1 0.8462 0.4293 0.8629 1\n O O18 1 0.5742 0.4884 0.2157 1\n O O19 1 0.0645 0.7303 0.6886 1\n O O20 1 0.0224 0.1934 0.6679 1\n", + "output": "data_image0\n_chemical_formula_structural CaMn2P4O13\n_chemical_formula_sum \"Ca1 Mn2 P4 O13\"\n_cell_length_a 6.0907\n_cell_length_b 5.3335\n_cell_length_c 10.5862\n_cell_angle_alpha 85.9830\n_cell_angle_beta 108.9367\n_cell_angle_gamma 104.1001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2751 0.5900 0.5439 1.0000\n Mn Mn1 1.0000 0.8659 0.5116 0.1815 1.0000\n Mn Mn2 1.0000 0.1415 0.4674 0.8258 1.0000\n P P1 1.0000 0.1168 0.0779 0.3261 1.0000\n P P2 1.0000 0.7173 0.6370 0.8762 1.0000\n P P3 1.0000 0.3151 0.3688 0.1356 1.0000\n P P4 1.0000 0.8882 0.9128 0.6712 1.0000\n O O1 1.0000 0.0566 0.7841 0.3480 1.0000\n O O2 1.0000 0.8876 0.1810 0.2651 1.0000\n O O3 1.0000 0.4516 0.5581 0.7886 1.0000\n O O4 1.0000 0.1578 0.5487 0.1428 1.0000\n O O5 1.0000 0.2842 0.3011 0.9905 1.0000\n O O6 1.0000 0.6531 0.8187 0.5652 1.0000\n O O7 1.0000 0.8379 0.8967 0.8161 1.0000\n O O8 1.0000 0.2363 0.1022 0.2057 1.0000\n O O9 1.0000 0.2895 0.2310 0.4473 1.0000\n O O10 1.0000 0.7432 0.7028 0.0183 1.0000\n O O11 1.0000 0.8462 0.4293 0.8629 1.0000\n O O12 1.0000 0.0645 0.7303 0.6886 1.0000\n O O13 1.0000 0.0224 0.1934 0.6679 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn8(SO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4035\n_cell_length_b 8.9884\n_cell_length_c 13.0285\n_cell_angle_alpha 87.0916\n_cell_angle_beta 93.8783\n_cell_angle_gamma 99.9548\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn8(SO3)8\n_chemical_formula_sum 'Mg1 Mn8 S8 O24'\n_cell_volume 621.3388\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4021 0.2771 0.8693 1\n Mn Mn1 1 0.3247 0.6150 0.9136 1\n Mn Mn2 1 0.6625 0.8982 0.4126 1\n Mn Mn3 1 0.6111 0.4110 0.1088 1\n Mn Mn4 1 0.3833 0.1037 0.5820 1\n Mn Mn5 1 0.0986 0.1836 0.2533 1\n Mn Mn6 1 0.9520 0.2289 0.7434 1\n Mn Mn7 1 0.8768 0.8058 0.7320 1\n Mn Mn8 1 0.1049 0.6919 0.2509 1\n S S9 1 0.5632 0.4850 0.6888 1\n S S10 1 0.4957 0.0251 0.1797 1\n S S11 1 0.5267 0.5251 0.3274 1\n S S12 1 0.4733 0.9625 0.7960 1\n S S13 1 0.0957 0.7632 0.5034 1\n S S14 1 0.8988 0.7491 0.0085 1\n S S15 1 0.9389 0.2491 0.4807 1\n S S16 1 0.9858 0.2582 0.0081 1\n O O17 1 0.7183 0.0269 0.2631 1\n O O18 1 0.4454 0.4844 0.7965 1\n O O19 1 0.2363 0.9442 0.7215 1\n O O20 1 0.7332 0.5405 0.2454 1\n O O21 1 0.2343 0.3821 0.9882 1\n O O22 1 0.6889 0.1335 0.4820 1\n O O23 1 0.6564 0.6231 0.0144 1\n O O24 1 0.3370 0.8882 0.5044 1\n O O25 1 0.7531 0.3153 0.9540 1\n O O26 1 0.1047 0.1743 0.4139 1\n O O27 1 0.0894 0.6887 0.0855 1\n O O28 1 0.9016 0.8361 0.5580 1\n O O29 1 0.6819 0.0176 0.7170 1\n O O30 1 0.2888 0.4488 0.2660 1\n O O31 1 0.2615 0.9468 0.2349 1\n O O32 1 0.8293 0.5738 0.7056 1\n O O33 1 0.0116 0.7296 0.9031 1\n O O34 1 0.9789 0.7708 0.3910 1\n O O35 1 0.9397 0.2936 0.1219 1\n O O36 1 0.0778 0.2270 0.5889 1\n O O37 1 0.5269 0.8003 0.8206 1\n O O38 1 0.4656 0.6884 0.3340 1\n O O39 1 0.4383 0.1916 0.1732 1\n O O40 1 0.6055 0.3167 0.6858 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn8S8O23\n_chemical_formula_sum \"Mg1 Mn8 S8 O23\"\n_cell_length_a 5.4035\n_cell_length_b 8.9884\n_cell_length_c 13.0285\n_cell_angle_alpha 87.0916\n_cell_angle_beta 93.8783\n_cell_angle_gamma 99.9548\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4021 0.2771 0.8693 1.0000\n Mn Mn1 1.0000 0.3247 0.6150 0.9136 1.0000\n Mn Mn2 1.0000 0.6625 0.8982 0.4126 1.0000\n Mn Mn3 1.0000 0.6111 0.4110 0.1088 1.0000\n Mn Mn4 1.0000 0.3833 0.1037 0.5820 1.0000\n Mn Mn5 1.0000 0.0986 0.1836 0.2533 1.0000\n Mn Mn6 1.0000 0.9520 0.2289 0.7434 1.0000\n Mn Mn7 1.0000 0.8768 0.8058 0.7320 1.0000\n Mn Mn8 1.0000 0.1049 0.6919 0.2509 1.0000\n S S1 1.0000 0.5632 0.4850 0.6888 1.0000\n S S2 1.0000 0.4957 0.0251 0.1797 1.0000\n S S3 1.0000 0.5267 0.5251 0.3274 1.0000\n S S4 1.0000 0.4733 0.9625 0.7960 1.0000\n S S5 1.0000 0.0957 0.7632 0.5034 1.0000\n S S6 1.0000 0.8988 0.7491 0.0085 1.0000\n S S7 1.0000 0.9389 0.2491 0.4807 1.0000\n S S8 1.0000 0.9858 0.2582 0.0081 1.0000\n O O1 1.0000 0.7183 0.0269 0.2631 1.0000\n O O2 1.0000 0.4454 0.4844 0.7965 1.0000\n O O3 1.0000 0.2363 0.9442 0.7215 1.0000\n O O4 1.0000 0.7332 0.5405 0.2454 1.0000\n O O5 1.0000 0.2343 0.3821 0.9882 1.0000\n O O6 1.0000 0.6889 0.1335 0.4820 1.0000\n O O7 1.0000 0.6564 0.6231 0.0144 1.0000\n O O8 1.0000 0.3370 0.8882 0.5044 1.0000\n O O9 1.0000 0.7531 0.3153 0.9540 1.0000\n O O10 1.0000 0.1047 0.1743 0.4139 1.0000\n O O11 1.0000 0.0894 0.6887 0.0855 1.0000\n O O12 1.0000 0.9016 0.8361 0.5580 1.0000\n O O13 1.0000 0.6819 0.0176 0.7170 1.0000\n O O14 1.0000 0.2615 0.9468 0.2349 1.0000\n O O15 1.0000 0.8293 0.5738 0.7056 1.0000\n O O16 1.0000 0.0116 0.7296 0.9031 1.0000\n O O17 1.0000 0.9789 0.7708 0.3910 1.0000\n O O18 1.0000 0.9397 0.2936 0.1219 1.0000\n O O19 1.0000 0.0778 0.2270 0.5889 1.0000\n O O20 1.0000 0.5269 0.8003 0.8206 1.0000\n O O21 1.0000 0.4656 0.6884 0.3340 1.0000\n O O22 1.0000 0.4383 0.1916 0.1732 1.0000\n O O23 1.0000 0.6055 0.3167 0.6858 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe8(O7F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8213\n_cell_length_b 4.8391\n_cell_length_c 11.8254\n_cell_angle_alpha 90.2890\n_cell_angle_beta 90.4070\n_cell_angle_gamma 90.5205\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe8(O7F)2\n_chemical_formula_sum 'Mg1 Fe8 O14 F2'\n_cell_volume 275.8708\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0036 0.4969 0.2488 1\n Fe Fe1 1 0.0027 0.9956 0.0059 1\n Fe Fe2 1 0.9977 0.9959 0.2528 1\n Fe Fe3 1 0.0335 0.0206 0.5047 1\n Fe Fe4 1 0.0005 0.9882 0.7478 1\n Fe Fe5 1 0.5013 0.4969 0.1207 1\n Fe Fe6 1 0.4966 0.4864 0.6351 1\n Fe Fe7 1 0.4665 0.5240 0.8768 1\n Fe Fe8 1 0.5022 0.4908 0.3779 1\n O O9 1 0.1581 0.7780 0.1360 1\n O O10 1 0.1989 0.8011 0.6255 1\n O O11 1 0.1696 0.8131 0.8786 1\n O O12 1 0.1646 0.7781 0.3681 1\n O O13 1 0.3110 0.3073 0.0020 1\n O O14 1 0.3399 0.2860 0.2460 1\n O O15 1 0.3362 0.3044 0.5035 1\n O O16 1 0.2993 0.3075 0.7602 1\n O O17 1 0.6717 0.6974 0.0020 1\n O O18 1 0.6653 0.7059 0.2483 1\n O O19 1 0.6797 0.6893 0.7569 1\n O O20 1 0.8399 0.2156 0.1349 1\n O O21 1 0.8500 0.2239 0.3686 1\n O O22 1 0.8165 0.1919 0.6282 1\n F F23 1 0.6960 0.7097 0.5009 1\n F F24 1 0.7987 0.1956 0.8810 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe8O13F2\n_chemical_formula_sum \"Mg1 Fe8 O13 F2\"\n_cell_length_a 4.8213\n_cell_length_b 4.8391\n_cell_length_c 11.8254\n_cell_angle_alpha 90.2890\n_cell_angle_beta 90.4070\n_cell_angle_gamma 90.5205\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0036 0.4969 0.2488 1.0000\n Fe Fe1 1.0000 0.0027 0.9956 0.0059 1.0000\n Fe Fe2 1.0000 0.9977 0.9959 0.2528 1.0000\n Fe Fe3 1.0000 0.0335 0.0206 0.5047 1.0000\n Fe Fe4 1.0000 0.0005 0.9882 0.7478 1.0000\n Fe Fe5 1.0000 0.5013 0.4969 0.1207 1.0000\n Fe Fe6 1.0000 0.4966 0.4864 0.6351 1.0000\n Fe Fe7 1.0000 0.4665 0.5240 0.8768 1.0000\n Fe Fe8 1.0000 0.5022 0.4908 0.3779 1.0000\n O O1 1.0000 0.1581 0.7780 0.1360 1.0000\n O O2 1.0000 0.1989 0.8011 0.6255 1.0000\n O O3 1.0000 0.1696 0.8131 0.8786 1.0000\n O O4 1.0000 0.1646 0.7781 0.3681 1.0000\n O O5 1.0000 0.3110 0.3073 0.0020 1.0000\n O O6 1.0000 0.3399 0.2860 0.2460 1.0000\n O O7 1.0000 0.3362 0.3044 0.5035 1.0000\n O O8 1.0000 0.2993 0.3075 0.7602 1.0000\n O O9 1.0000 0.6717 0.6974 0.0020 1.0000\n O O10 1.0000 0.6797 0.6893 0.7569 1.0000\n O O11 1.0000 0.8399 0.2156 0.1349 1.0000\n O O12 1.0000 0.8500 0.2239 0.3686 1.0000\n O O13 1.0000 0.8165 0.1919 0.6282 1.0000\n F F1 1.0000 0.6960 0.7097 0.5009 1.0000\n F F2 1.0000 0.7987 0.1956 0.8810 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe3Co2Sb(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8035\n_cell_length_b 8.7109\n_cell_length_c 8.7207\n_cell_angle_alpha 60.0603\n_cell_angle_beta 60.7734\n_cell_angle_gamma 60.5787\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe3Co2Sb(PO4)6\n_chemical_formula_sum 'Mg1 Fe3 Co2 Sb1 P6 O24'\n_cell_volume 477.8754\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2305 0.2572 0.2556 1\n Fe Fe1 1 0.0592 0.6472 0.6471 1\n Fe Fe2 1 0.4493 0.8488 0.8503 1\n Fe Fe3 1 0.8774 0.3740 0.3749 1\n Co Co4 1 0.0434 0.9909 0.9835 1\n Co Co5 1 0.4790 0.5076 0.5094 1\n Sb Sb6 1 0.6200 0.1263 0.1263 1\n P P7 1 0.2457 0.2530 0.5535 1\n P P8 1 0.2445 0.9477 0.2530 1\n P P9 1 0.2442 0.5557 0.9480 1\n P P10 1 0.7518 0.4651 0.0370 1\n P P11 1 0.7494 0.0377 0.7465 1\n P P12 1 0.7478 0.7462 0.4674 1\n O O13 1 0.0770 0.1155 0.3003 1\n O O14 1 0.0766 0.5080 0.1154 1\n O O15 1 0.0769 0.3017 0.5054 1\n O O16 1 0.2439 0.0861 0.7412 1\n O O17 1 0.4123 0.2057 0.3796 1\n O O18 1 0.2629 0.4132 0.5687 1\n O O19 1 0.2424 0.9278 0.0867 1\n O O20 1 0.2612 0.7564 0.4139 1\n O O21 1 0.5836 0.5927 0.9717 1\n O O22 1 0.2596 0.5704 0.7569 1\n O O23 1 0.8052 0.2553 0.0425 1\n O O24 1 0.5818 0.9723 0.8518 1\n O O25 1 0.4129 0.0020 0.2053 1\n O O26 1 0.2445 0.7427 0.9277 1\n O O27 1 0.7020 0.4530 0.2378 1\n O O28 1 0.4119 0.3794 0.0022 1\n O O29 1 0.6981 0.2399 0.6080 1\n O O30 1 0.8043 0.0425 0.8970 1\n O O31 1 0.6957 0.6070 0.4562 1\n O O32 1 0.5813 0.8512 0.5945 1\n O O33 1 0.8015 0.8959 0.2584 1\n O O34 1 0.9229 0.6593 0.5169 1\n O O35 1 0.9259 0.5143 0.8989 1\n O O36 1 0.9232 0.9004 0.6603 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe3Co2SbP5O24\n_chemical_formula_sum \"Mg1 Fe3 Co2 Sb1 P5 O24\"\n_cell_length_a 8.8035\n_cell_length_b 8.7109\n_cell_length_c 8.7207\n_cell_angle_alpha 60.0603\n_cell_angle_beta 60.7734\n_cell_angle_gamma 60.5787\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2305 0.2572 0.2556 1.0000\n Fe Fe1 1.0000 0.0592 0.6472 0.6471 1.0000\n Fe Fe2 1.0000 0.4493 0.8488 0.8503 1.0000\n Fe Fe3 1.0000 0.8774 0.3740 0.3749 1.0000\n Co Co1 1.0000 0.0434 0.9909 0.9835 1.0000\n Co Co2 1.0000 0.4790 0.5076 0.5094 1.0000\n Sb Sb1 1.0000 0.6200 0.1263 0.1263 1.0000\n P P1 1.0000 0.2457 0.2530 0.5535 1.0000\n P P2 1.0000 0.2445 0.9477 0.2530 1.0000\n P P3 1.0000 0.2442 0.5557 0.9480 1.0000\n P P4 1.0000 0.7494 0.0377 0.7465 1.0000\n P P5 1.0000 0.7478 0.7462 0.4674 1.0000\n O O1 1.0000 0.0770 0.1155 0.3003 1.0000\n O O2 1.0000 0.0766 0.5080 0.1154 1.0000\n O O3 1.0000 0.0769 0.3017 0.5054 1.0000\n O O4 1.0000 0.2439 0.0861 0.7412 1.0000\n O O5 1.0000 0.4123 0.2057 0.3796 1.0000\n O O6 1.0000 0.2629 0.4132 0.5687 1.0000\n O O7 1.0000 0.2424 0.9278 0.0867 1.0000\n O O8 1.0000 0.2612 0.7564 0.4139 1.0000\n O O9 1.0000 0.5836 0.5927 0.9717 1.0000\n O O10 1.0000 0.2596 0.5704 0.7569 1.0000\n O O11 1.0000 0.8052 0.2553 0.0425 1.0000\n O O12 1.0000 0.5818 0.9723 0.8518 1.0000\n O O13 1.0000 0.4129 0.0020 0.2053 1.0000\n O O14 1.0000 0.2445 0.7427 0.9277 1.0000\n O O15 1.0000 0.7020 0.4530 0.2378 1.0000\n O O16 1.0000 0.4119 0.3794 0.0022 1.0000\n O O17 1.0000 0.6981 0.2399 0.6080 1.0000\n O O18 1.0000 0.8043 0.0425 0.8970 1.0000\n O O19 1.0000 0.6957 0.6070 0.4562 1.0000\n O O20 1.0000 0.5813 0.8512 0.5945 1.0000\n O O21 1.0000 0.8015 0.8959 0.2584 1.0000\n O O22 1.0000 0.9229 0.6593 0.5169 1.0000\n O O23 1.0000 0.9259 0.5143 0.8989 1.0000\n O O24 1.0000 0.9232 0.9004 0.6603 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsSmZnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4940\n_cell_length_b 8.9591\n_cell_length_c 11.9224\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 104.5254\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSmZnTe3\n_chemical_formula_sum 'Cs2 Sm2 Zn2 Te6'\n_cell_volume 464.6821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.7471 0.4941 0.7500 1\n Cs Cs1 1 0.2529 0.5059 0.2500 1\n Sm Sm2 1 0.0000 0.0000 0.0000 1\n Sm Sm3 1 0.0000 0.0000 0.5000 1\n Zn Zn4 1 0.4649 0.9297 0.7500 1\n Zn Zn5 1 0.5351 0.0703 0.2500 1\n Te Te6 1 0.3802 0.7603 0.5630 1\n Te Te7 1 0.6198 0.2397 0.4370 1\n Te Te8 1 0.9394 0.8788 0.2500 1\n Te Te9 1 0.0606 0.1212 0.7500 1\n Te Te10 1 0.3802 0.7603 0.9370 1\n Te Te11 1 0.6198 0.2397 0.0630 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Sm2Zn2Te5\n_chemical_formula_sum \"Cs2 Sm2 Zn2 Te5\"\n_cell_length_a 4.4940\n_cell_length_b 8.9591\n_cell_length_c 11.9224\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 104.5254\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.7471 0.4941 0.7500 1.0000\n Cs Cs2 1.0000 0.2529 0.5059 0.2500 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.0000 1.0000\n Sm Sm2 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn1 1.0000 0.4649 0.9297 0.7500 1.0000\n Zn Zn2 1.0000 0.5351 0.0703 0.2500 1.0000\n Te Te1 1.0000 0.6198 0.2397 0.4370 1.0000\n Te Te2 1.0000 0.9394 0.8788 0.2500 1.0000\n Te Te3 1.0000 0.0606 0.1212 0.7500 1.0000\n Te Te4 1.0000 0.3802 0.7603 0.9370 1.0000\n Te Te5 1.0000 0.6198 0.2397 0.0630 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaV4(NiO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2685\n_cell_length_b 7.2626\n_cell_length_c 5.5830\n_cell_angle_alpha 79.8107\n_cell_angle_beta 100.1947\n_cell_angle_gamma 99.8457\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaV4(NiO6)2\n_chemical_formula_sum 'Ca1 V4 Ni2 O12'\n_cell_volume 282.5056\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5479 0.5480 0.2509 1\n V V1 1 0.1844 0.6490 0.6591 1\n V V2 1 0.3733 0.8852 0.1243 1\n V V3 1 0.6490 0.1836 0.8412 1\n V V4 1 0.8849 0.3734 0.3754 1\n Ni Ni5 1 0.0753 0.0754 0.7499 1\n Ni Ni6 1 0.9153 0.9154 0.2500 1\n O O7 1 0.0419 0.8231 0.6186 1\n O O8 1 0.0680 0.4152 0.6872 1\n O O9 1 0.1635 0.9841 0.1107 1\n O O10 1 0.3222 0.6796 0.4254 1\n O O11 1 0.4150 0.0680 0.8125 1\n O O12 1 0.3323 0.6698 0.9448 1\n O O13 1 0.6797 0.3224 0.0740 1\n O O14 1 0.6156 0.8861 0.2438 1\n O O15 1 0.6698 0.3309 0.5551 1\n O O16 1 0.8230 0.0409 0.8815 1\n O O17 1 0.8845 0.6159 0.2568 1\n O O18 1 0.9845 0.1639 0.3888 1\n", + "output": "data_image0\n_chemical_formula_structural CaV4Ni2O11\n_chemical_formula_sum \"Ca1 V4 Ni2 O11\"\n_cell_length_a 7.2685\n_cell_length_b 7.2626\n_cell_length_c 5.5830\n_cell_angle_alpha 79.8107\n_cell_angle_beta 100.1947\n_cell_angle_gamma 99.8457\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5479 0.5480 0.2509 1.0000\n V V1 1.0000 0.1844 0.6490 0.6591 1.0000\n V V2 1.0000 0.3733 0.8852 0.1243 1.0000\n V V3 1.0000 0.6490 0.1836 0.8412 1.0000\n V V4 1.0000 0.8849 0.3734 0.3754 1.0000\n Ni Ni1 1.0000 0.0753 0.0754 0.7499 1.0000\n Ni Ni2 1.0000 0.9153 0.9154 0.2500 1.0000\n O O1 1.0000 0.0419 0.8231 0.6186 1.0000\n O O2 1.0000 0.1635 0.9841 0.1107 1.0000\n O O3 1.0000 0.3222 0.6796 0.4254 1.0000\n O O4 1.0000 0.4150 0.0680 0.8125 1.0000\n O O5 1.0000 0.3323 0.6698 0.9448 1.0000\n O O6 1.0000 0.6797 0.3224 0.0740 1.0000\n O O7 1.0000 0.6156 0.8861 0.2438 1.0000\n O O8 1.0000 0.6698 0.3309 0.5551 1.0000\n O O9 1.0000 0.8230 0.0409 0.8815 1.0000\n O O10 1.0000 0.8845 0.6159 0.2568 1.0000\n O O11 1.0000 0.9845 0.1639 0.3888 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe8(O7F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9829\n_cell_length_b 7.4099\n_cell_length_c 5.6574\n_cell_angle_alpha 108.3489\n_cell_angle_beta 104.8664\n_cell_angle_gamma 78.4363\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe8(O7F)2\n_chemical_formula_sum 'Mg1 Fe8 O14 F2'\n_cell_volume 266.2505\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8149 0.1069 0.6175 1\n Fe Fe1 1 0.6792 0.3799 0.3895 1\n Fe Fe2 1 0.5026 0.9823 0.9725 1\n Fe Fe3 1 0.2414 0.2477 0.5221 1\n Fe Fe4 1 0.7491 0.7514 0.4696 1\n Fe Fe5 1 0.4974 0.4949 0.9486 1\n Fe Fe6 1 0.9898 0.9855 0.0593 1\n Fe Fe7 1 0.2516 0.7432 0.5119 1\n Fe Fe8 1 0.0312 0.4809 0.0506 1\n O O9 1 0.9494 0.1865 0.3908 1\n O O10 1 0.9835 0.2276 0.9407 1\n O O11 1 0.5372 0.2473 0.0774 1\n O O12 1 0.3238 0.0076 0.6561 1\n O O13 1 0.5544 0.3104 0.6200 1\n O O14 1 0.7789 0.5272 0.1721 1\n O O15 1 0.7307 0.9426 0.8091 1\n O O16 1 0.2255 0.4327 0.8455 1\n O O17 1 0.4937 0.6335 0.3520 1\n O O18 1 0.6725 0.9349 0.2795 1\n O O19 1 0.1877 0.4782 0.3845 1\n O O20 1 0.4260 0.7272 0.8363 1\n O O21 1 0.0766 0.7552 0.1817 1\n O O22 1 0.0162 0.8456 0.6576 1\n F F23 1 0.8326 0.5515 0.6953 1\n F F24 1 0.2781 0.0472 0.1909 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe8O13F2\n_chemical_formula_sum \"Mg1 Fe8 O13 F2\"\n_cell_length_a 6.9829\n_cell_length_b 7.4099\n_cell_length_c 5.6574\n_cell_angle_alpha 108.3489\n_cell_angle_beta 104.8664\n_cell_angle_gamma 78.4363\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8149 0.1069 0.6175 1.0000\n Fe Fe1 1.0000 0.6792 0.3799 0.3895 1.0000\n Fe Fe2 1.0000 0.5026 0.9823 0.9725 1.0000\n Fe Fe3 1.0000 0.2414 0.2477 0.5221 1.0000\n Fe Fe4 1.0000 0.7491 0.7514 0.4696 1.0000\n Fe Fe5 1.0000 0.4974 0.4949 0.9486 1.0000\n Fe Fe6 1.0000 0.9898 0.9855 0.0593 1.0000\n Fe Fe7 1.0000 0.2516 0.7432 0.5119 1.0000\n Fe Fe8 1.0000 0.0312 0.4809 0.0506 1.0000\n O O1 1.0000 0.9494 0.1865 0.3908 1.0000\n O O2 1.0000 0.9835 0.2276 0.9407 1.0000\n O O3 1.0000 0.5372 0.2473 0.0774 1.0000\n O O4 1.0000 0.3238 0.0076 0.6561 1.0000\n O O5 1.0000 0.5544 0.3104 0.6200 1.0000\n O O6 1.0000 0.7789 0.5272 0.1721 1.0000\n O O7 1.0000 0.7307 0.9426 0.8091 1.0000\n O O8 1.0000 0.2255 0.4327 0.8455 1.0000\n O O9 1.0000 0.4937 0.6335 0.3520 1.0000\n O O10 1.0000 0.6725 0.9349 0.2795 1.0000\n O O11 1.0000 0.1877 0.4782 0.3845 1.0000\n O O12 1.0000 0.4260 0.7272 0.8363 1.0000\n O O13 1.0000 0.0162 0.8456 0.6576 1.0000\n F F1 1.0000 0.8326 0.5515 0.6953 1.0000\n F F2 1.0000 0.2781 0.0472 0.1909 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe10(O4F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9068\n_cell_length_b 12.9006\n_cell_length_c 5.5890\n_cell_angle_alpha 103.8671\n_cell_angle_beta 88.8334\n_cell_angle_gamma 90.6210\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe10(O4F)4\n_chemical_formula_sum 'Mg1 Fe10 O16 F4'\n_cell_volume 343.4019\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9883 0.2975 0.1023 1\n Fe Fe1 1 0.5142 0.9879 0.4908 1\n Fe Fe2 1 0.4688 0.4147 0.2865 1\n Fe Fe3 1 0.4848 0.1975 0.8891 1\n Fe Fe4 1 0.5052 0.6103 0.6823 1\n Fe Fe5 1 0.5281 0.8005 0.0846 1\n Fe Fe6 1 0.9468 0.4055 0.7427 1\n Fe Fe7 1 0.0049 0.8033 0.6039 1\n Fe Fe8 1 0.0359 0.1806 0.4523 1\n Fe Fe9 1 0.9717 0.5938 0.2056 1\n Fe Fe10 1 0.0330 0.9955 0.0157 1\n O O11 1 0.8331 0.2538 0.7537 1\n O O12 1 0.8361 0.8639 0.9243 1\n O O13 1 0.8144 0.6674 0.5153 1\n O O14 1 0.8395 0.0474 0.3298 1\n O O15 1 0.8229 0.4471 0.1064 1\n O O16 1 0.6561 0.4688 0.6058 1\n O O17 1 0.6745 0.6587 0.0076 1\n O O18 1 0.6868 0.8517 0.4123 1\n O O19 1 0.3281 0.3392 0.9654 1\n O O20 1 0.3267 0.7435 0.7784 1\n O O21 1 0.3502 0.1275 0.5736 1\n O O22 1 0.3380 0.9317 0.1726 1\n O O23 1 0.2963 0.5520 0.3819 1\n O O24 1 0.1653 0.1435 0.0863 1\n O O25 1 0.1965 0.9414 0.6878 1\n O O26 1 0.1460 0.3335 0.4446 1\n F F27 1 0.6916 0.0556 0.8360 1\n F F28 1 0.6534 0.2531 0.2389 1\n F F29 1 0.1659 0.5430 0.8688 1\n F F30 1 0.1828 0.7401 0.2665 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe10O15F4\n_chemical_formula_sum \"Mg1 Fe10 O15 F4\"\n_cell_length_a 4.9068\n_cell_length_b 12.9006\n_cell_length_c 5.5890\n_cell_angle_alpha 103.8671\n_cell_angle_beta 88.8334\n_cell_angle_gamma 90.6210\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9883 0.2975 0.1023 1.0000\n Fe Fe1 1.0000 0.5142 0.9879 0.4908 1.0000\n Fe Fe2 1.0000 0.4688 0.4147 0.2865 1.0000\n Fe Fe3 1.0000 0.4848 0.1975 0.8891 1.0000\n Fe Fe4 1.0000 0.5052 0.6103 0.6823 1.0000\n Fe Fe5 1.0000 0.5281 0.8005 0.0846 1.0000\n Fe Fe6 1.0000 0.9468 0.4055 0.7427 1.0000\n Fe Fe7 1.0000 0.0049 0.8033 0.6039 1.0000\n Fe Fe8 1.0000 0.0359 0.1806 0.4523 1.0000\n Fe Fe9 1.0000 0.9717 0.5938 0.2056 1.0000\n Fe Fe10 1.0000 0.0330 0.9955 0.0157 1.0000\n O O1 1.0000 0.8331 0.2538 0.7537 1.0000\n O O2 1.0000 0.8361 0.8639 0.9243 1.0000\n O O3 1.0000 0.8144 0.6674 0.5153 1.0000\n O O4 1.0000 0.8395 0.0474 0.3298 1.0000\n O O5 1.0000 0.8229 0.4471 0.1064 1.0000\n O O6 1.0000 0.6561 0.4688 0.6058 1.0000\n O O7 1.0000 0.6868 0.8517 0.4123 1.0000\n O O8 1.0000 0.3281 0.3392 0.9654 1.0000\n O O9 1.0000 0.3267 0.7435 0.7784 1.0000\n O O10 1.0000 0.3502 0.1275 0.5736 1.0000\n O O11 1.0000 0.3380 0.9317 0.1726 1.0000\n O O12 1.0000 0.2963 0.5520 0.3819 1.0000\n O O13 1.0000 0.1653 0.1435 0.0863 1.0000\n O O14 1.0000 0.1965 0.9414 0.6878 1.0000\n O O15 1.0000 0.1460 0.3335 0.4446 1.0000\n F F1 1.0000 0.6916 0.0556 0.8360 1.0000\n F F2 1.0000 0.6534 0.2531 0.2389 1.0000\n F F3 1.0000 0.1659 0.5430 0.8688 1.0000\n F F4 1.0000 0.1828 0.7401 0.2665 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgV12(BO5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1924\n_cell_length_b 9.7011\n_cell_length_c 12.9388\n_cell_angle_alpha 90.5538\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV12(BO5)4\n_chemical_formula_sum 'Mg1 V12 B4 O20'\n_cell_volume 400.6859\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.4966 0.8616 1\n V V1 1 0.5000 0.0060 0.2254 1\n V V2 1 0.5000 0.9952 0.7744 1\n V V3 1 0.5000 0.4928 0.6959 1\n V V4 1 0.5000 0.5074 0.2814 1\n V V5 1 0.5000 0.0011 0.4984 1\n V V6 1 0.5000 0.4878 0.0311 1\n V V7 1 0.0000 0.2462 0.3888 1\n V V8 1 0.0000 0.7597 0.6036 1\n V V9 1 1.0000 0.2322 0.8908 1\n V V10 1 1.0000 0.7515 0.1173 1\n V V11 1 1.0000 0.9929 0.0052 1\n V V12 1 0.0000 0.5024 0.4909 1\n B B13 1 1.0000 0.2717 0.1461 1\n B B14 1 0.0000 0.7350 0.8589 1\n B B15 1 0.0000 0.2203 0.6383 1\n B B16 1 1.0000 0.7792 0.3586 1\n O O17 1 1.0000 0.3431 0.0493 1\n O O18 1 0.0000 0.6577 0.9524 1\n O O19 1 0.0000 0.1533 0.5440 1\n O O20 1 0.0000 0.8499 0.4528 1\n O O21 1 1.0000 0.1296 0.1448 1\n O O22 1 0.0000 0.8736 0.8573 1\n O O23 1 0.0000 0.3678 0.6392 1\n O O24 1 1.0000 0.6343 0.3557 1\n O O25 1 0.5000 0.1196 0.3626 1\n O O26 1 0.5000 0.8857 0.6363 1\n O O27 1 0.5000 0.3887 0.8584 1\n O O28 1 0.5000 0.6208 0.1459 1\n O O29 1 1.0000 0.3495 0.2363 1\n O O30 1 0.0000 0.6516 0.7658 1\n O O31 1 0.0000 0.1498 0.7318 1\n O O32 1 1.0000 0.8532 0.2665 1\n O O33 1 0.5000 0.3928 0.4205 1\n O O34 1 0.5000 0.6092 0.5677 1\n O O35 1 0.5000 0.0982 0.9240 1\n O O36 1 0.5000 0.8937 0.0814 1\n", + "output": "data_image0\n_chemical_formula_structural MgV12B4O19\n_chemical_formula_sum \"Mg1 V12 B4 O19\"\n_cell_length_a 3.1924\n_cell_length_b 9.7011\n_cell_length_c 12.9388\n_cell_angle_alpha 90.5538\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.4966 0.8616 1.0000\n V V1 1.0000 0.5000 0.0060 0.2254 1.0000\n V V2 1.0000 0.5000 0.9952 0.7744 1.0000\n V V3 1.0000 0.5000 0.4928 0.6959 1.0000\n V V4 1.0000 0.5000 0.5074 0.2814 1.0000\n V V5 1.0000 0.5000 0.0011 0.4984 1.0000\n V V6 1.0000 0.5000 0.4878 0.0311 1.0000\n V V7 1.0000 9e-08 0.2462 0.3888 1.0000\n V V8 1.0000 0.0000 0.7597 0.6036 1.0000\n V V9 1.0000 1.0000 0.2322 0.8908 1.0000\n V V10 1.0000 1.0000 0.7515 0.1173 1.0000\n V V11 1.0000 1.0000 0.9929 0.0052 1.0000\n V V12 1.0000 0.0000 0.5024 0.4909 1.0000\n B B1 1.0000 1.0000 0.2717 0.1461 1.0000\n B B2 1.0000 0.0000 0.7350 0.8589 1.0000\n B B3 1.0000 0.0000 0.2203 0.6383 1.0000\n B B4 1.0000 1.0000 0.7792 0.3586 1.0000\n O O1 1.0000 1.0000 0.3431 0.0493 1.0000\n O O2 1.0000 3e-08 0.6577 0.9524 1.0000\n O O3 1.0000 0.0000 0.1533 0.5440 1.0000\n O O4 1.0000 0.0000 0.8499 0.4528 1.0000\n O O5 1.0000 1.0000 0.1296 0.1448 1.0000\n O O6 1.0000 0.0000 0.8736 0.8573 1.0000\n O O7 1.0000 0.0000 0.3678 0.6392 1.0000\n O O8 1.0000 1.0000 0.6343 0.3557 1.0000\n O O9 1.0000 0.5000 0.1196 0.3626 1.0000\n O O10 1.0000 0.5000 0.8857 0.6363 1.0000\n O O11 1.0000 0.5000 0.3887 0.8584 1.0000\n O O12 1.0000 1.0000 0.3495 0.2363 1.0000\n O O13 1.0000 0.0000 0.6516 0.7658 1.0000\n O O14 1.0000 0.0000 0.1498 0.7318 1.0000\n O O15 1.0000 1.0000 0.8532 0.2665 1.0000\n O O16 1.0000 0.5000 0.3928 0.4205 1.0000\n O O17 1.0000 0.5000 0.6092 0.5677 1.0000\n O O18 1.0000 0.5000 0.0982 0.9240 1.0000\n O O19 1.0000 0.5000 0.8937 0.0814 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgAs4(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0806\n_cell_length_b 8.4042\n_cell_length_c 9.0034\n_cell_angle_alpha 96.5679\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAs4(PO4)4\n_chemical_formula_sum 'Mg1 As4 P4 O16'\n_cell_volume 381.9081\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2500 0.8908 0.0613 1\n As As1 1 0.2500 0.6569 0.6874 1\n As As2 1 0.7500 0.3245 0.2608 1\n As As3 1 0.7500 0.1784 0.7803 1\n As As4 1 0.2500 0.6747 0.2569 1\n P P5 1 0.2500 0.3049 0.6115 1\n P P6 1 0.7500 0.6833 0.4148 1\n P P7 1 0.7500 0.8363 0.8628 1\n P P8 1 0.2500 0.2019 0.0994 1\n O O9 1 0.2500 0.3638 0.4621 1\n O O10 1 0.7500 0.6194 0.5655 1\n O O11 1 0.7500 0.9148 0.0218 1\n O O12 1 0.2500 0.1054 0.9431 1\n O O13 1 0.2500 0.4527 0.7438 1\n O O14 1 0.7500 0.5439 0.2762 1\n O O15 1 0.7500 0.9555 0.7390 1\n O O16 1 0.2500 0.0865 0.2169 1\n O O17 1 0.0036 0.3194 0.1126 1\n O O18 1 0.4930 0.7310 0.8435 1\n O O19 1 0.9937 0.7876 0.3859 1\n O O20 1 0.4962 0.1983 0.6382 1\n O O21 1 0.0070 0.7310 0.8435 1\n O O22 1 0.4964 0.3194 0.1126 1\n O O23 1 0.0038 0.1983 0.6382 1\n O O24 1 0.5063 0.7876 0.3859 1\n", + "output": "data_image0\n_chemical_formula_structural MgAs4P4O15\n_chemical_formula_sum \"Mg1 As4 P4 O15\"\n_cell_length_a 5.0806\n_cell_length_b 8.4042\n_cell_length_c 9.0034\n_cell_angle_alpha 96.5679\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2500 0.8908 0.0613 1.0000\n As As1 1.0000 0.2500 0.6569 0.6874 1.0000\n As As2 1.0000 0.7500 0.3245 0.2608 1.0000\n As As3 1.0000 0.7500 0.1784 0.7803 1.0000\n As As4 1.0000 0.2500 0.6747 0.2569 1.0000\n P P1 1.0000 0.2500 0.3049 0.6115 1.0000\n P P2 1.0000 0.7500 0.6833 0.4148 1.0000\n P P3 1.0000 0.7500 0.8363 0.8628 1.0000\n P P4 1.0000 0.2500 0.2019 0.0994 1.0000\n O O1 1.0000 0.2500 0.3638 0.4621 1.0000\n O O2 1.0000 0.7500 0.6194 0.5655 1.0000\n O O3 1.0000 0.7500 0.9148 0.0218 1.0000\n O O4 1.0000 0.2500 0.1054 0.9431 1.0000\n O O5 1.0000 0.2500 0.4527 0.7438 1.0000\n O O6 1.0000 0.7500 0.5439 0.2762 1.0000\n O O7 1.0000 0.7500 0.9555 0.7390 1.0000\n O O8 1.0000 0.2500 0.0865 0.2169 1.0000\n O O9 1.0000 0.0036 0.3194 0.1126 1.0000\n O O10 1.0000 0.9937 0.7876 0.3859 1.0000\n O O11 1.0000 0.4962 0.1983 0.6382 1.0000\n O O12 1.0000 0.0070 0.7310 0.8435 1.0000\n O O13 1.0000 0.4964 0.3194 0.1126 1.0000\n O O14 1.0000 0.0038 0.1983 0.6382 1.0000\n O O15 1.0000 0.5063 0.7876 0.3859 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiZn2(FeO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1558\n_cell_length_b 6.1558\n_cell_length_c 5.9170\n_cell_angle_alpha 61.2751\n_cell_angle_beta 61.2751\n_cell_angle_gamma 57.2667\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZn2(FeO2)4\n_chemical_formula_sum 'Li1 Zn2 Fe4 O8'\n_cell_volume 157.8201\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0246 0.0246 0.4754 1\n Zn Zn1 1 0.0962 0.5617 0.6710 1\n Zn Zn2 1 0.5617 0.0962 0.6710 1\n Fe Fe3 1 0.9828 0.9828 0.0172 1\n Fe Fe4 1 0.2945 0.2945 0.2055 1\n Fe Fe5 1 0.6228 0.6228 0.1484 1\n Fe Fe6 1 0.6228 0.6228 0.6061 1\n O O7 1 0.3984 0.3984 0.3758 1\n O O8 1 0.3984 0.3984 0.8274 1\n O O9 1 0.4011 0.9075 0.3457 1\n O O10 1 0.9075 0.4011 0.3457 1\n O O11 1 0.3723 0.8516 0.8881 1\n O O12 1 0.8516 0.3723 0.8881 1\n O O13 1 0.8681 0.8681 0.4046 1\n O O14 1 0.8681 0.8681 0.8593 1\n", + "output": "data_image0\n_chemical_formula_structural LiZn2Fe4O7\n_chemical_formula_sum \"Li1 Zn2 Fe4 O7\"\n_cell_length_a 6.1558\n_cell_length_b 6.1558\n_cell_length_c 5.9170\n_cell_angle_alpha 61.2751\n_cell_angle_beta 61.2751\n_cell_angle_gamma 57.2667\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0246 0.0246 0.4754 1.0000\n Zn Zn1 1.0000 0.0962 0.5617 0.6710 1.0000\n Zn Zn2 1.0000 0.5617 0.0962 0.6710 1.0000\n Fe Fe1 1.0000 0.9828 0.9828 0.0172 1.0000\n Fe Fe2 1.0000 0.2945 0.2945 0.2055 1.0000\n Fe Fe3 1.0000 0.6228 0.6228 0.1484 1.0000\n Fe Fe4 1.0000 0.6228 0.6228 0.6061 1.0000\n O O1 1.0000 0.3984 0.3984 0.3758 1.0000\n O O2 1.0000 0.4011 0.9075 0.3457 1.0000\n O O3 1.0000 0.9075 0.4011 0.3457 1.0000\n O O4 1.0000 0.3723 0.8516 0.8881 1.0000\n O O5 1.0000 0.8516 0.3723 0.8881 1.0000\n O O6 1.0000 0.8681 0.8681 0.4046 1.0000\n O O7 1.0000 0.8681 0.8681 0.8593 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiVFe(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9507\n_cell_length_b 8.0409\n_cell_length_c 7.0468\n_cell_angle_alpha 90.0693\n_cell_angle_beta 106.1785\n_cell_angle_gamma 88.8232\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVFe(P2O7)2\n_chemical_formula_sum 'Li1 V1 Fe1 P4 O14'\n_cell_volume 269.3528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2764 0.1587 0.0685 1\n V V1 1 0.2130 0.5115 0.7239 1\n Fe Fe2 1 0.8019 0.9978 0.2804 1\n P P3 1 0.3836 0.1938 0.5008 1\n P P4 1 0.2475 0.7703 0.1070 1\n P P5 1 0.7736 0.2752 0.8861 1\n P P6 1 0.6076 0.6917 0.4949 1\n O O7 1 0.0571 0.3201 0.8490 1\n O O8 1 0.1738 0.6607 0.9213 1\n O O9 1 0.1520 0.0683 0.4722 1\n O O10 1 0.2692 0.3716 0.5195 1\n O O11 1 0.3916 0.6868 0.6142 1\n O O12 1 0.5846 0.4250 0.8952 1\n O O13 1 0.6072 0.1538 0.7116 1\n O O14 1 0.4438 0.6450 0.2691 1\n O O15 1 0.4188 0.9230 0.0858 1\n O O16 1 0.5381 0.1876 0.3404 1\n O O17 1 0.7216 0.8651 0.4917 1\n O O18 1 0.8344 0.5549 0.5584 1\n O O19 1 0.8534 0.1647 0.0706 1\n O O20 1 0.9841 0.8158 0.1672 1\n", + "output": "data_image0\n_chemical_formula_structural LiVFeP4O13\n_chemical_formula_sum \"Li1 V1 Fe1 P4 O13\"\n_cell_length_a 4.9507\n_cell_length_b 8.0409\n_cell_length_c 7.0468\n_cell_angle_alpha 90.0693\n_cell_angle_beta 106.1785\n_cell_angle_gamma 88.8232\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2764 0.1587 0.0685 1.0000\n V V1 1.0000 0.2130 0.5115 0.7239 1.0000\n Fe Fe1 1.0000 0.8019 0.9978 0.2804 1.0000\n P P1 1.0000 0.3836 0.1938 0.5008 1.0000\n P P2 1.0000 0.2475 0.7703 0.1070 1.0000\n P P3 1.0000 0.7736 0.2752 0.8861 1.0000\n P P4 1.0000 0.6075 0.6917 0.4949 1.0000\n O O1 1.0000 0.0571 0.3201 0.8490 1.0000\n O O2 1.0000 0.1738 0.6607 0.9213 1.0000\n O O3 1.0000 0.1520 0.0683 0.4722 1.0000\n O O4 1.0000 0.2692 0.3716 0.5195 1.0000\n O O5 1.0000 0.3916 0.6868 0.6142 1.0000\n O O6 1.0000 0.6072 0.1538 0.7116 1.0000\n O O7 1.0000 0.4438 0.6450 0.2691 1.0000\n O O8 1.0000 0.4188 0.9230 0.0858 1.0000\n O O9 1.0000 0.5381 0.1876 0.3404 1.0000\n O O10 1.0000 0.7216 0.8651 0.4917 1.0000\n O O11 1.0000 0.8344 0.5549 0.5584 1.0000\n O O12 1.0000 0.8534 0.1647 0.0706 1.0000\n O O13 1.0000 0.9841 0.8158 0.1672 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2LiNb2(TeO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4099\n_cell_length_b 7.4103\n_cell_length_c 7.5061\n_cell_angle_alpha 90.0000\n_cell_angle_beta 60.4307\n_cell_angle_gamma 120.0017\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LiNb2(TeO6)2\n_chemical_formula_sum 'Rb2 Li1 Nb2 Te2 O12'\n_cell_volume 293.3140\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6687 0.3344 0.4997 1\n Rb Rb1 1 0.3313 0.6656 0.5003 1\n Li Li2 1 0.0000 0.5000 0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.0000 1\n Nb Nb4 1 0.5000 0.0000 0.0000 1\n Te Te5 1 0.0000 0.0000 0.5000 1\n Te Te6 1 0.0000 0.0000 0.0000 1\n O O7 1 0.8614 0.9307 0.3240 1\n O O8 1 0.6379 0.3189 0.9283 1\n O O9 1 0.2538 0.9280 0.9208 1\n O O10 1 0.2457 0.3090 0.3164 1\n O O11 1 0.2538 0.3258 0.9208 1\n O O12 1 0.2457 0.9367 0.3164 1\n O O13 1 0.1386 0.0693 0.6760 1\n O O14 1 0.3621 0.6811 0.0717 1\n O O15 1 0.7462 0.0720 0.0792 1\n O O16 1 0.7543 0.6910 0.6836 1\n O O17 1 0.7462 0.6742 0.0792 1\n O O18 1 0.7543 0.0633 0.6836 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2LiNb2Te2O11\n_chemical_formula_sum \"Rb2 Li1 Nb2 Te2 O11\"\n_cell_length_a 7.4099\n_cell_length_b 7.4103\n_cell_length_c 7.5061\n_cell_angle_alpha 90.0000\n_cell_angle_beta 60.4307\n_cell_angle_gamma 120.0017\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6687 0.3344 0.4997 1.0000\n Rb Rb2 1.0000 0.3313 0.6656 0.5003 1.0000\n Li Li1 1.0000 0.0000 0.5000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Nb Nb2 1.0000 0.5000 0.0000 0.0000 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.5000 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.6379 0.3189 0.9283 1.0000\n O O2 1.0000 0.2538 0.9280 0.9208 1.0000\n O O3 1.0000 0.2457 0.3090 0.3164 1.0000\n O O4 1.0000 0.2538 0.3258 0.9208 1.0000\n O O5 1.0000 0.2457 0.9367 0.3164 1.0000\n O O6 1.0000 0.1386 0.0693 0.6760 1.0000\n O O7 1.0000 0.3621 0.6811 0.0717 1.0000\n O O8 1.0000 0.7462 0.0720 0.0792 1.0000\n O O9 1.0000 0.7543 0.6910 0.6836 1.0000\n O O10 1.0000 0.7462 0.6742 0.0792 1.0000\n O O11 1.0000 0.7543 0.0633 0.6836 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2LiH2(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4603\n_cell_length_b 6.2041\n_cell_length_c 7.4607\n_cell_angle_alpha 107.5473\n_cell_angle_beta 108.6435\n_cell_angle_gamma 85.3206\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2LiH2(SeO3)2\n_chemical_formula_sum 'K2 Li1 H2 Se2 O6'\n_cell_volume 228.3039\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2744 0.6591 0.1734 1\n K K1 1 0.6777 0.3174 0.8938 1\n Li Li2 1 0.6827 0.0219 0.3111 1\n H H3 1 0.2217 0.0988 0.0041 1\n H H4 1 0.7550 0.7907 0.0170 1\n Se Se5 1 0.1701 0.2737 0.4193 1\n Se Se6 1 0.0284 0.8619 0.6713 1\n O O7 1 0.1781 0.1290 0.8720 1\n O O8 1 0.7298 0.7472 0.1253 1\n O O9 1 0.8529 0.2877 0.2933 1\n O O10 1 0.9873 0.7000 0.8037 1\n O O11 1 0.3180 0.1235 0.2484 1\n O O12 1 0.7364 0.9683 0.5745 1\n", + "output": "data_image0\n_chemical_formula_structural K2LiH2Se2O5\n_chemical_formula_sum \"K2 Li1 H2 Se2 O5\"\n_cell_length_a 5.4603\n_cell_length_b 6.2041\n_cell_length_c 7.4607\n_cell_angle_alpha 107.5473\n_cell_angle_beta 108.6435\n_cell_angle_gamma 85.3206\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2744 0.6591 0.1734 1.0000\n K K2 1.0000 0.6777 0.3174 0.8938 1.0000\n Li Li1 1.0000 0.6827 0.0219 0.3111 1.0000\n H H1 1.0000 0.2217 0.0988 0.0041 1.0000\n H H2 1.0000 0.7550 0.7907 0.0170 1.0000\n Se Se1 1.0000 0.1701 0.2737 0.4193 1.0000\n Se Se2 1.0000 0.0284 0.8619 0.6713 1.0000\n O O1 1.0000 0.1781 0.1290 0.8720 1.0000\n O O2 1.0000 0.7298 0.7472 0.1253 1.0000\n O O3 1.0000 0.8529 0.2877 0.2933 1.0000\n O O4 1.0000 0.9873 0.7000 0.8037 1.0000\n O O5 1.0000 0.3180 0.1235 0.2484 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li(SiO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9669\n_cell_length_b 6.9669\n_cell_length_c 6.4790\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(SiO2)5\n_chemical_formula_sum 'Li1 Si5 O10'\n_cell_volume 314.4769\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.5000 1\n Si Si1 1 0.2693 0.0000 0.1192 1\n Si Si2 1 0.0000 0.7307 0.8808 1\n Si Si3 1 0.0000 0.2693 0.8808 1\n Si Si4 1 0.7307 0.0000 0.1192 1\n Si Si5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.1926 0.0000 0.3570 1\n O O7 1 0.0000 0.8074 0.6430 1\n O O8 1 0.0000 0.1926 0.6430 1\n O O9 1 0.8074 0.0000 0.3570 1\n O O10 1 0.1922 0.1922 0.0000 1\n O O11 1 0.1922 0.8078 0.0000 1\n O O12 1 0.8078 0.1922 0.0000 1\n O O13 1 0.8078 0.8078 0.0000 1\n O O14 1 0.5000 0.0000 0.1199 1\n O O15 1 0.0000 0.5000 0.8801 1\n", + "output": "data_image0\n_chemical_formula_structural LiSi5O9\n_chemical_formula_sum \"Li1 Si5 O9\"\n_cell_length_a 6.9669\n_cell_length_b 6.9669\n_cell_length_c 6.4790\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.2693 0.0000 0.1192 1.0000\n Si Si2 1.0000 0.0000 0.7307 0.8808 1.0000\n Si Si3 1.0000 0.0000 0.2693 0.8808 1.0000\n Si Si4 1.0000 0.7307 0.0000 0.1192 1.0000\n Si Si5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1926 0.0000 0.3570 1.0000\n O O2 1.0000 0.0000 0.8074 0.6430 1.0000\n O O3 1.0000 0.8074 0.0000 0.3570 1.0000\n O O4 1.0000 0.1922 0.1922 0.0000 1.0000\n O O5 1.0000 0.1922 0.8078 0.0000 1.0000\n O O6 1.0000 0.8078 0.1922 0.0000 1.0000\n O O7 1.0000 0.8078 0.8078 0.0000 1.0000\n O O8 1.0000 0.5000 0.0000 0.1199 1.0000\n O O9 1.0000 0.0000 0.5000 0.8801 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaLiV2Ni3(HO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0282\n_cell_length_b 5.9982\n_cell_length_c 7.8994\n_cell_angle_alpha 65.8968\n_cell_angle_beta 68.1177\n_cell_angle_gamma 60.4988\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiV2Ni3(HO5)2\n_chemical_formula_sum 'Ba1 Li1 V2 Ni3 H2 O10'\n_cell_volume 221.5656\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0965 0.4698 0.4923 1\n Li Li1 1 0.5238 0.7940 0.6416 1\n V V2 1 0.5873 0.1066 0.7451 1\n V V3 1 0.4298 0.9102 0.2445 1\n Ni Ni4 1 0.0075 0.0207 0.9913 1\n Ni Ni5 1 0.0026 0.5054 0.0042 1\n Ni Ni6 1 0.5185 0.5008 0.9939 1\n H H7 1 0.1957 0.7651 0.7294 1\n H H8 1 0.7359 0.2235 0.2823 1\n O O9 1 0.2292 0.2460 0.8326 1\n O O10 1 0.7404 0.2610 0.7993 1\n O O11 1 0.7723 0.7797 0.1783 1\n O O12 1 0.2981 0.7787 0.1616 1\n O O13 1 0.7298 0.7340 0.8226 1\n O O14 1 0.2967 0.2626 0.1736 1\n O O15 1 0.3309 0.8041 0.4892 1\n O O16 1 0.5903 0.1337 0.5103 1\n O O17 1 0.2114 0.7337 0.8585 1\n O O18 1 0.7971 0.2829 0.1413 1\n", + "output": "data_image0\n_chemical_formula_structural BaLiV2Ni3H2O9\n_chemical_formula_sum \"Ba1 Li1 V2 Ni3 H2 O9\"\n_cell_length_a 6.0282\n_cell_length_b 5.9982\n_cell_length_c 7.8994\n_cell_angle_alpha 65.8968\n_cell_angle_beta 68.1177\n_cell_angle_gamma 60.4988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0965 0.4698 0.4923 1.0000\n Li Li1 1.0000 0.5238 0.7940 0.6416 1.0000\n V V1 1.0000 0.5873 0.1066 0.7451 1.0000\n V V2 1.0000 0.4298 0.9102 0.2445 1.0000\n Ni Ni1 1.0000 0.0075 0.0207 0.9913 1.0000\n Ni Ni2 1.0000 0.0026 0.5054 0.0042 1.0000\n Ni Ni3 1.0000 0.5185 0.5008 0.9939 1.0000\n H H1 1.0000 0.1957 0.7651 0.7294 1.0000\n H H2 1.0000 0.7359 0.2235 0.2823 1.0000\n O O1 1.0000 0.2292 0.2460 0.8326 1.0000\n O O2 1.0000 0.7723 0.7797 0.1783 1.0000\n O O3 1.0000 0.2981 0.7787 0.1616 1.0000\n O O4 1.0000 0.7298 0.7340 0.8225 1.0000\n O O5 1.0000 0.2967 0.2626 0.1736 1.0000\n O O6 1.0000 0.3309 0.8041 0.4892 1.0000\n O O7 1.0000 0.5903 0.1337 0.5103 1.0000\n O O8 1.0000 0.2114 0.7337 0.8585 1.0000\n O O9 1.0000 0.7971 0.2829 0.1413 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiLa4Ni3WO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4722\n_cell_length_b 8.6972\n_cell_length_c 5.5679\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1679\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLa4Ni3WO12\n_chemical_formula_sum 'Li1 La4 Ni3 W1 O12'\n_cell_volume 264.9914\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n La La1 1 0.5000 0.2172 0.0000 1\n La La2 1 0.0000 0.7044 0.5000 1\n La La3 1 0.5000 0.7828 0.0000 1\n La La4 1 0.0000 0.2957 0.5000 1\n Ni Ni5 1 0.0000 0.0000 0.0000 1\n Ni Ni6 1 0.5000 0.5000 0.5000 1\n Ni Ni7 1 0.0000 0.5000 0.0000 1\n W W8 1 0.5000 0.0000 0.5000 1\n O O9 1 0.0000 0.2407 0.0000 1\n O O10 1 0.5000 0.7630 0.5000 1\n O O11 1 0.2800 0.5000 0.2235 1\n O O12 1 0.7995 0.0000 0.6794 1\n O O13 1 0.2065 0.5000 0.7044 1\n O O14 1 0.6756 0.0000 0.1783 1\n O O15 1 0.0000 0.7593 0.0000 1\n O O16 1 0.5000 0.2370 0.5000 1\n O O17 1 0.7200 0.5000 0.7765 1\n O O18 1 0.2005 0.0000 0.3206 1\n O O19 1 0.7935 0.5000 0.2956 1\n O O20 1 0.3244 0.0000 0.8217 1\n", + "output": "data_image0\n_chemical_formula_structural LiLa4Ni3WO11\n_chemical_formula_sum \"Li1 La4 Ni3 W1 O11\"\n_cell_length_a 5.4722\n_cell_length_b 8.6972\n_cell_length_c 5.5679\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.1679\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n La La1 1.0000 0.5000 0.2172 0.0000 1.0000\n La La2 1.0000 0.0000 0.7044 0.5000 1.0000\n La La3 1.0000 0.5000 0.7828 0.0000 1.0000\n La La4 1.0000 0.0000 0.2957 0.5000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni3 1.0000 0.0000 0.5000 0.0000 1.0000\n W W1 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.2407 0.0000 1.0000\n O O2 1.0000 0.5000 0.7630 0.5000 1.0000\n O O3 1.0000 0.2800 0.5000 0.2235 1.0000\n O O4 1.0000 0.7995 0.0000 0.6794 1.0000\n O O5 1.0000 0.2065 0.5000 0.7044 1.0000\n O O6 1.0000 0.6756 0.0000 0.1783 1.0000\n O O7 1.0000 0.0000 0.7593 0.0000 1.0000\n O O8 1.0000 0.5000 0.2370 0.5000 1.0000\n O O9 1.0000 0.2005 0.0000 0.3206 1.0000\n O O10 1.0000 0.7935 0.5000 0.2956 1.0000\n O O11 1.0000 0.3244 0.0000 0.8217 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2LiTa2(NO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8753\n_cell_length_b 5.8873\n_cell_length_c 5.8868\n_cell_angle_alpha 88.1895\n_cell_angle_beta 121.1163\n_cell_angle_gamma 121.1188\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2LiTa2(NO2)2\n_chemical_formula_sum 'Sr2 Li1 Ta2 N2 O4'\n_cell_volume 141.3251\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.2001 0.7259 1\n Sr Sr1 1 0.5000 0.7742 0.3000 1\n Li Li2 1 0.5000 0.5600 0.9400 1\n Ta Ta3 1 0.0135 0.0117 0.0024 1\n Ta Ta4 1 0.9865 0.4982 0.4889 1\n N N5 1 0.0001 0.2560 0.2437 1\n N N6 1 0.9999 0.7559 0.7437 1\n O O7 1 0.0647 0.2866 0.7778 1\n O O8 1 0.5000 0.7821 0.7179 1\n O O9 1 0.9353 0.7220 0.2132 1\n O O10 1 0.5000 0.2210 0.2788 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2LiTa2NO4\n_chemical_formula_sum \"Sr2 Li1 Ta2 N1 O4\"\n_cell_length_a 5.8753\n_cell_length_b 5.8873\n_cell_length_c 5.8868\n_cell_angle_alpha 88.1895\n_cell_angle_beta 121.1163\n_cell_angle_gamma 121.1188\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.2001 0.7259 1.0000\n Sr Sr2 1.0000 0.5000 0.7742 0.3000 1.0000\n Li Li1 1.0000 0.5000 0.5600 0.9400 1.0000\n Ta Ta1 1.0000 0.0135 0.0117 0.0024 1.0000\n Ta Ta2 1.0000 0.9865 0.4982 0.4889 1.0000\n N N1 1.0000 0.0001 0.2560 0.2437 1.0000\n O O1 1.0000 0.0647 0.2866 0.7778 1.0000\n O O2 1.0000 0.5000 0.7821 0.7179 1.0000\n O O3 1.0000 0.9353 0.7220 0.2132 1.0000\n O O4 1.0000 0.5000 0.2210 0.2788 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2LiMn2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8818\n_cell_length_b 6.1638\n_cell_length_c 5.2234\n_cell_angle_alpha 104.0713\n_cell_angle_beta 90.0004\n_cell_angle_gamma 118.4934\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2LiMn2O6\n_chemical_formula_sum 'Ba2 Li1 Mn2 O6'\n_cell_volume 159.9358\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6644 0.3288 0.2332 1\n Ba Ba1 1 0.3737 0.7474 0.6170 1\n Li Li2 1 0.2057 0.4116 0.9985 1\n Mn Mn3 1 0.0006 0.0012 0.5103 1\n Mn Mn4 1 0.9789 0.9578 0.0044 1\n O O5 1 0.8371 0.6742 0.7025 1\n O O6 1 0.1453 0.8402 0.2205 1\n O O7 1 0.6950 0.8402 0.2206 1\n O O8 1 0.2793 0.1320 0.8106 1\n O O9 1 0.1445 0.2890 0.2965 1\n O O10 1 0.8527 0.1320 0.8106 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2LiMnO6\n_chemical_formula_sum \"Ba2 Li1 Mn1 O6\"\n_cell_length_a 5.8818\n_cell_length_b 6.1638\n_cell_length_c 5.2234\n_cell_angle_alpha 104.0713\n_cell_angle_beta 90.0004\n_cell_angle_gamma 118.4934\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6644 0.3288 0.2332 1.0000\n Ba Ba2 1.0000 0.3737 0.7474 0.6170 1.0000\n Li Li1 1.0000 0.2057 0.4116 0.9985 1.0000\n Mn Mn1 1.0000 0.0006 0.0012 0.5103 1.0000\n O O1 1.0000 0.8371 0.6742 0.7025 1.0000\n O O2 1.0000 0.1453 0.8402 0.2205 1.0000\n O O3 1.0000 0.6950 0.8402 0.2206 1.0000\n O O4 1.0000 0.2793 0.1320 0.8106 1.0000\n O O5 1.0000 0.1445 0.2890 0.2965 1.0000\n O O6 1.0000 0.8527 0.1320 0.8106 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2354\n_cell_length_b 3.2303\n_cell_length_c 7.6673\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO2\n_chemical_formula_sum 'Zn4 O8'\n_cell_volume 129.6666\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.1623 0.9985 0.5964 1\n Zn Zn1 1 0.6623 0.5015 0.4036 1\n Zn Zn2 1 0.8377 0.4985 0.9036 1\n Zn Zn3 1 0.3377 0.0015 0.0964 1\n O O4 1 0.4008 0.4975 0.6205 1\n O O5 1 0.9008 0.0025 0.3795 1\n O O6 1 0.5992 0.9975 0.8795 1\n O O7 1 0.0992 0.5025 0.1205 1\n O O8 1 0.0856 0.0002 0.8709 1\n O O9 1 0.5856 0.4998 0.1291 1\n O O10 1 0.9144 0.5002 0.6291 1\n O O11 1 0.4144 0.9998 0.3709 1\n", + "output": "data_image0\n_chemical_formula_structural Zn3O8\n_chemical_formula_sum \"Zn3 O8\"\n_cell_length_a 5.2354\n_cell_length_b 3.2303\n_cell_length_c 7.6673\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.1623 0.9985 0.5964 1.0000\n Zn Zn2 1.0000 0.6623 0.5015 0.4036 1.0000\n Zn Zn3 1.0000 0.8377 0.4985 0.9036 1.0000\n O O1 1.0000 0.4008 0.4975 0.6205 1.0000\n O O2 1.0000 0.9008 0.0025 0.3795 1.0000\n O O3 1.0000 0.5992 0.9975 0.8795 1.0000\n O O4 1.0000 0.0992 0.5025 0.1205 1.0000\n O O5 1.0000 0.0856 0.0002 0.8709 1.0000\n O O6 1.0000 0.5856 0.4998 0.1291 1.0000\n O O7 1.0000 0.9144 0.5002 0.6291 1.0000\n O O8 1.0000 0.4144 0.9998 0.3709 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg4Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8997\n_cell_length_b 13.5063\n_cell_length_c 14.9268\n_cell_angle_alpha 144.2399\n_cell_angle_beta 37.1512\n_cell_angle_gamma 134.1182\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4Si3\n_chemical_formula_sum 'Mg8 Si6'\n_cell_volume 556.5509\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2595 0.6163 0.2072 1\n Mg Mg1 1 0.6420 0.0973 0.9205 1\n Mg Mg2 1 0.6420 0.5973 0.4205 1\n Mg Mg3 1 0.0366 0.5098 0.6509 1\n Mg Mg4 1 0.4191 0.4908 0.8642 1\n Mg Mg5 1 0.4191 0.9908 0.3642 1\n Mg Mg6 1 0.2595 0.1163 0.7072 1\n Mg Mg7 1 0.0366 0.0098 0.1509 1\n Si Si8 1 0.3394 0.3036 0.2857 1\n Si Si9 1 0.9364 0.3704 0.0650 1\n Si Si10 1 0.3394 0.8036 0.7857 1\n Si Si11 1 0.7421 0.2367 0.5064 1\n Si Si12 1 0.7421 0.7367 0.0064 1\n Si Si13 1 0.9364 0.8704 0.5650 1\n", + "output": "data_image0\n_chemical_formula_structural Mg8Si5\n_chemical_formula_sum \"Mg8 Si5\"\n_cell_length_a 7.8997\n_cell_length_b 13.5063\n_cell_length_c 14.9268\n_cell_angle_alpha 144.2399\n_cell_angle_beta 37.1512\n_cell_angle_gamma 134.1182\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.2595 0.6163 0.2072 1.0000\n Mg Mg2 1.0000 0.6420 0.0973 0.9205 1.0000\n Mg Mg3 1.0000 0.6420 0.5973 0.4205 1.0000\n Mg Mg4 1.0000 0.0366 0.5098 0.6509 1.0000\n Mg Mg5 1.0000 0.4191 0.4908 0.8642 1.0000\n Mg Mg6 1.0000 0.4191 0.9908 0.3642 1.0000\n Mg Mg7 1.0000 0.2595 0.1163 0.7072 1.0000\n Mg Mg8 1.0000 0.0366 0.0098 0.1509 1.0000\n Si Si1 1.0000 0.3394 0.3036 0.2857 1.0000\n Si Si2 1.0000 0.3394 0.8036 0.7857 1.0000\n Si Si3 1.0000 0.7421 0.2367 0.5064 1.0000\n Si Si4 1.0000 0.7421 0.7367 0.0064 1.0000\n Si Si5 1.0000 0.9364 0.8704 0.5650 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H9C3SN4O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0938\n_cell_length_b 7.3777\n_cell_length_c 7.9530\n_cell_angle_alpha 111.3852\n_cell_angle_beta 90.8921\n_cell_angle_gamma 91.1465\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H9C3SN4O3\n_chemical_formula_sum 'H18 C6 S2 N8 O6'\n_cell_volume 387.3752\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.1545 0.2649 0.5999 1\n H H1 1 0.8455 0.7351 0.4001 1\n H H2 1 0.1151 0.3478 0.4155 1\n H H3 1 0.8849 0.6522 0.5845 1\n H H4 1 0.9265 0.4014 0.1323 1\n H H5 1 0.0735 0.5986 0.8677 1\n H H6 1 0.2642 0.9241 0.0809 1\n H H7 1 0.7358 0.0759 0.9191 1\n H H8 1 0.6194 0.3020 0.3422 1\n H H9 1 0.3806 0.6980 0.6578 1\n H H10 1 0.3916 0.6344 0.4221 1\n H H11 1 0.6084 0.3656 0.5779 1\n H H12 1 0.1365 0.4862 0.1483 1\n H H13 1 0.8635 0.5138 0.8517 1\n H H14 1 0.3008 0.8042 0.2820 1\n H H15 1 0.6992 0.1958 0.7180 1\n H H16 1 0.1774 0.1628 0.1363 1\n H H17 1 0.8226 0.8372 0.8637 1\n C C18 1 0.7089 0.0928 0.4393 1\n C C19 1 0.2911 0.9072 0.5607 1\n C C20 1 0.5624 0.4487 0.0517 1\n C C21 1 0.4376 0.5513 0.9483 1\n C C22 1 0.2168 0.0790 0.3479 1\n C C23 1 0.7832 0.9210 0.6521 1\n S S24 1 0.2458 0.0823 0.7592 1\n S S25 1 0.7542 0.9177 0.2408 1\n N N26 1 0.6467 0.2679 0.4542 1\n N N27 1 0.3533 0.7321 0.5458 1\n N N28 1 0.7295 0.0748 0.6064 1\n N N29 1 0.2705 0.9252 0.3936 1\n N N30 1 0.1587 0.2459 0.4661 1\n N N31 1 0.8413 0.7541 0.5339 1\n N N32 1 0.2268 0.0541 0.1747 1\n N N33 1 0.7732 0.9459 0.8253 1\n O O34 1 0.5063 0.4480 0.2007 1\n O O35 1 0.4937 0.5520 0.7993 1\n O O36 1 0.2853 0.6281 0.0253 1\n O O37 1 0.7147 0.3719 0.9747 1\n O O38 1 0.0465 0.4214 0.2032 1\n O O39 1 0.9535 0.5786 0.7968 1\n", + "output": "data_image0\n_chemical_formula_structural H17C6S2N8O6\n_chemical_formula_sum \"H17 C6 S2 N8 O6\"\n_cell_length_a 7.0938\n_cell_length_b 7.3777\n_cell_length_c 7.9530\n_cell_angle_alpha 111.3852\n_cell_angle_beta 90.8921\n_cell_angle_gamma 91.1465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.1545 0.2649 0.5999 1.0000\n H H2 1.0000 0.8455 0.7351 0.4001 1.0000\n H H3 1.0000 0.1151 0.3478 0.4155 1.0000\n H H4 1.0000 0.8849 0.6522 0.5845 1.0000\n H H5 1.0000 0.9265 0.4014 0.1323 1.0000\n H H6 1.0000 0.0735 0.5986 0.8677 1.0000\n H H7 1.0000 0.2642 0.9241 0.0809 1.0000\n H H8 1.0000 0.7358 0.0759 0.9191 1.0000\n H H9 1.0000 0.6194 0.3020 0.3422 1.0000\n H H10 1.0000 0.3806 0.6980 0.6578 1.0000\n H H11 1.0000 0.3916 0.6344 0.4221 1.0000\n H H12 1.0000 0.6084 0.3656 0.5779 1.0000\n H H13 1.0000 0.1365 0.4862 0.1483 1.0000\n H H14 1.0000 0.3008 0.8042 0.2820 1.0000\n H H15 1.0000 0.6992 0.1958 0.7180 1.0000\n H H16 1.0000 0.1774 0.1628 0.1363 1.0000\n H H17 1.0000 0.8226 0.8372 0.8637 1.0000\n C C1 1.0000 0.7089 0.0928 0.4393 1.0000\n C C2 1.0000 0.2911 0.9072 0.5607 1.0000\n C C3 1.0000 0.5624 0.4487 0.0517 1.0000\n C C4 1.0000 0.4376 0.5513 0.9483 1.0000\n C C5 1.0000 0.2168 0.0790 0.3479 1.0000\n C C6 1.0000 0.7832 0.9210 0.6521 1.0000\n S S1 1.0000 0.2458 0.0823 0.7592 1.0000\n S S2 1.0000 0.7542 0.9177 0.2408 1.0000\n N N1 1.0000 0.6467 0.2679 0.4542 1.0000\n N N2 1.0000 0.3533 0.7321 0.5458 1.0000\n N N3 1.0000 0.7295 0.0748 0.6064 1.0000\n N N4 1.0000 0.2705 0.9252 0.3936 1.0000\n N N5 1.0000 0.1587 0.2459 0.4661 1.0000\n N N6 1.0000 0.8413 0.7541 0.5339 1.0000\n N N7 1.0000 0.2268 0.0541 0.1747 1.0000\n N N8 1.0000 0.7732 0.9459 0.8253 1.0000\n O O1 1.0000 0.5063 0.4480 0.2007 1.0000\n O O2 1.0000 0.4937 0.5520 0.7993 1.0000\n O O3 1.0000 0.2853 0.6281 0.0253 1.0000\n O O4 1.0000 0.7147 0.3719 0.9747 1.0000\n O O5 1.0000 0.0465 0.4214 0.2032 1.0000\n O O6 1.0000 0.9535 0.5786 0.7968 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HoBi2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.7294\n_cell_length_b 10.7294\n_cell_length_c 7.1455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoBi2C\n_chemical_formula_sum 'Ho8 Bi16 C8'\n_cell_volume 822.5951\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.7453 0.2453 0.2500 1\n Ho Ho1 1 0.2547 0.7547 0.7500 1\n Ho Ho2 1 0.2547 0.7547 0.2500 1\n Ho Ho3 1 0.2453 0.2547 0.7500 1\n Ho Ho4 1 0.7453 0.2453 0.7500 1\n Ho Ho5 1 0.7547 0.7453 0.2500 1\n Ho Ho6 1 0.7547 0.7453 0.7500 1\n Ho Ho7 1 0.2453 0.2547 0.2500 1\n Bi Bi8 1 0.4928 0.1572 0.0000 1\n Bi Bi9 1 0.5072 0.8428 0.0000 1\n Bi Bi10 1 0.1572 0.5072 0.5000 1\n Bi Bi11 1 0.9928 0.3428 0.0000 1\n Bi Bi12 1 0.8428 0.4928 0.5000 1\n Bi Bi13 1 0.0072 0.6572 0.0000 1\n Bi Bi14 1 0.6572 0.9928 0.5000 1\n Bi Bi15 1 0.3428 0.0072 0.5000 1\n Bi Bi16 1 0.1713 0.0028 0.0000 1\n Bi Bi17 1 0.8287 0.9972 0.0000 1\n Bi Bi18 1 0.0028 0.8287 0.5000 1\n Bi Bi19 1 0.6713 0.4972 0.0000 1\n Bi Bi20 1 0.9972 0.1713 0.5000 1\n Bi Bi21 1 0.3287 0.5028 0.0000 1\n Bi Bi22 1 0.5028 0.6713 0.5000 1\n Bi Bi23 1 0.4972 0.3287 0.5000 1\n C C24 1 0.4977 0.3651 0.0000 1\n C C25 1 0.5023 0.6349 0.0000 1\n C C26 1 0.3651 0.5023 0.5000 1\n C C27 1 0.9977 0.1349 0.0000 1\n C C28 1 0.6349 0.4977 0.5000 1\n C C29 1 0.0023 0.8651 0.0000 1\n C C30 1 0.8651 0.9977 0.5000 1\n C C31 1 0.1349 0.0023 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ho7Bi16C8\n_chemical_formula_sum \"Ho7 Bi16 C8\"\n_cell_length_a 10.7294\n_cell_length_b 10.7294\n_cell_length_c 7.1455\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.7453 0.2453 0.2500 1.0000\n Ho Ho2 1.0000 0.2547 0.7547 0.7500 1.0000\n Ho Ho3 1.0000 0.2547 0.7547 0.2500 1.0000\n Ho Ho4 1.0000 0.2453 0.2547 0.7500 1.0000\n Ho Ho5 1.0000 0.7453 0.2453 0.7500 1.0000\n Ho Ho6 1.0000 0.7547 0.7453 0.2500 1.0000\n Ho Ho7 1.0000 0.7547 0.7453 0.7500 1.0000\n Bi Bi1 1.0000 0.4928 0.1572 0.0000 1.0000\n Bi Bi2 1.0000 0.5072 0.8428 0.0000 1.0000\n Bi Bi3 1.0000 0.1572 0.5072 0.5000 1.0000\n Bi Bi4 1.0000 0.9928 0.3428 0.0000 1.0000\n Bi Bi5 1.0000 0.8428 0.4928 0.5000 1.0000\n Bi Bi6 1.0000 0.0072 0.6572 0.0000 1.0000\n Bi Bi7 1.0000 0.6572 0.9928 0.5000 1.0000\n Bi Bi8 1.0000 0.3428 0.0072 0.5000 1.0000\n Bi Bi9 1.0000 0.1713 0.0028 0.0000 1.0000\n Bi Bi10 1.0000 0.8287 0.9972 0.0000 1.0000\n Bi Bi11 1.0000 0.0028 0.8287 0.5000 1.0000\n Bi Bi12 1.0000 0.6713 0.4972 0.0000 1.0000\n Bi Bi13 1.0000 0.9972 0.1713 0.5000 1.0000\n Bi Bi14 1.0000 0.3287 0.5028 0.0000 1.0000\n Bi Bi15 1.0000 0.5028 0.6713 0.5000 1.0000\n Bi Bi16 1.0000 0.4972 0.3287 0.5000 1.0000\n C C1 1.0000 0.4977 0.3651 0.0000 1.0000\n C C2 1.0000 0.5023 0.6349 0.0000 1.0000\n C C3 1.0000 0.3651 0.5023 0.5000 1.0000\n C C4 1.0000 0.9977 0.1349 0.0000 1.0000\n C C5 1.0000 0.6349 0.4977 0.5000 1.0000\n C C6 1.0000 0.0023 0.8651 0.0000 1.0000\n C C7 1.0000 0.8651 0.9977 0.5000 1.0000\n C C8 1.0000 0.1349 0.0023 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsLi2(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2604\n_cell_length_b 6.7658\n_cell_length_c 6.3055\n_cell_angle_alpha 114.0922\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLi2(HO)3\n_chemical_formula_sum 'Cs2 Li4 H6 O6'\n_cell_volume 243.8154\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2500 0.2213 0.1899 1\n Cs Cs1 1 0.7500 0.7787 0.8101 1\n Li Li2 1 0.5483 0.2550 0.6990 1\n Li Li3 1 0.0483 0.7450 0.3010 1\n Li Li4 1 0.4517 0.7450 0.3010 1\n Li Li5 1 0.9517 0.2550 0.6990 1\n H H6 1 0.2500 0.0559 0.6384 1\n H H7 1 0.7500 0.9441 0.3616 1\n H H8 1 0.2500 0.5876 0.9367 1\n H H9 1 0.7500 0.4124 0.0633 1\n H H10 1 0.2500 0.7282 0.6703 1\n H H11 1 0.7500 0.2718 0.3297 1\n O O12 1 0.2500 0.7398 0.5215 1\n O O13 1 0.7500 0.2602 0.4785 1\n O O14 1 0.2500 0.7334 0.0595 1\n O O15 1 0.7500 0.2666 0.9405 1\n O O16 1 0.2500 0.2144 0.6841 1\n O O17 1 0.7500 0.7856 0.3159 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Li4H6O5\n_chemical_formula_sum \"Cs2 Li4 H6 O5\"\n_cell_length_a 6.2604\n_cell_length_b 6.7658\n_cell_length_c 6.3055\n_cell_angle_alpha 114.0922\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2500 0.2213 0.1899 1.0000\n Cs Cs2 1.0000 0.7500 0.7787 0.8101 1.0000\n Li Li1 1.0000 0.5483 0.2550 0.6990 1.0000\n Li Li2 1.0000 0.0483 0.7450 0.3010 1.0000\n Li Li3 1.0000 0.4517 0.7450 0.3010 1.0000\n Li Li4 1.0000 0.9517 0.2550 0.6990 1.0000\n H H1 1.0000 0.2500 0.0559 0.6384 1.0000\n H H2 1.0000 0.7500 0.9441 0.3616 1.0000\n H H3 1.0000 0.2500 0.5876 0.9367 1.0000\n H H4 1.0000 0.7500 0.4124 0.0633 1.0000\n H H5 1.0000 0.2500 0.7282 0.6703 1.0000\n H H6 1.0000 0.7500 0.2718 0.3297 1.0000\n O O1 1.0000 0.2500 0.7398 0.5215 1.0000\n O O2 1.0000 0.7500 0.2602 0.4785 1.0000\n O O3 1.0000 0.2500 0.7334 0.0595 1.0000\n O O4 1.0000 0.2500 0.2144 0.6841 1.0000\n O O5 1.0000 0.7500 0.7856 0.3159 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TaCr3(CuS4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1950\n_cell_length_b 5.7458\n_cell_length_c 8.9297\n_cell_angle_alpha 50.8777\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCr3(CuS4)2\n_chemical_formula_sum 'Ta2 Cr6 Cu4 S16'\n_cell_volume 485.4160\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.5000 0.0000 0.0000 1\n Ta Ta1 1 0.0000 0.0000 0.5000 1\n Cr Cr2 1 0.0000 0.5000 0.0000 1\n Cr Cr3 1 0.5000 0.5000 0.5000 1\n Cr Cr4 1 0.7519 0.2289 0.7625 1\n Cr Cr5 1 0.2481 0.7711 0.2375 1\n Cr Cr6 1 0.7481 0.2289 0.2625 1\n Cr Cr7 1 0.2519 0.7711 0.7375 1\n Cu Cu8 1 0.9150 0.8522 0.2565 1\n Cu Cu9 1 0.0850 0.1478 0.7435 1\n Cu Cu10 1 0.5850 0.8522 0.7565 1\n Cu Cu11 1 0.4150 0.1478 0.2435 1\n S S12 1 0.8302 0.2738 0.9999 1\n S S13 1 0.1698 0.7262 0.0001 1\n S S14 1 0.6709 0.7477 0.0160 1\n S S15 1 0.3291 0.2523 0.9840 1\n S S16 1 0.3302 0.7262 0.5001 1\n S S17 1 0.6698 0.2738 0.4999 1\n S S18 1 0.1709 0.2523 0.4840 1\n S S19 1 0.8291 0.7477 0.5160 1\n S S20 1 0.9136 0.9906 0.7570 1\n S S21 1 0.0864 0.0094 0.2430 1\n S S22 1 0.5864 0.9906 0.2570 1\n S S23 1 0.4136 0.0094 0.7430 1\n S S24 1 0.9126 0.4756 0.2483 1\n S S25 1 0.0874 0.5244 0.7517 1\n S S26 1 0.5874 0.4756 0.7483 1\n S S27 1 0.4126 0.5244 0.2517 1\n", + "output": "data_image0\n_chemical_formula_structural Ta2Cr5Cu4S16\n_chemical_formula_sum \"Ta2 Cr5 Cu4 S16\"\n_cell_length_a 12.1950\n_cell_length_b 5.7458\n_cell_length_c 8.9297\n_cell_angle_alpha 50.8777\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ta Ta2 1.0000 0.0000 0.0000 0.5000 1.0000\n Cr Cr1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.7519 0.2289 0.7625 1.0000\n Cr Cr4 1.0000 0.2481 0.7711 0.2375 1.0000\n Cr Cr5 1.0000 0.2519 0.7711 0.7375 1.0000\n Cu Cu1 1.0000 0.9150 0.8522 0.2565 1.0000\n Cu Cu2 1.0000 0.0850 0.1478 0.7435 1.0000\n Cu Cu3 1.0000 0.5850 0.8522 0.7565 1.0000\n Cu Cu4 1.0000 0.4150 0.1478 0.2435 1.0000\n S S1 1.0000 0.8302 0.2738 0.9999 1.0000\n S S2 1.0000 0.1698 0.7262 0.0001 1.0000\n S S3 1.0000 0.6709 0.7477 0.0160 1.0000\n S S4 1.0000 0.3291 0.2523 0.9840 1.0000\n S S5 1.0000 0.3302 0.7262 0.5001 1.0000\n S S6 1.0000 0.6698 0.2738 0.4999 1.0000\n S S7 1.0000 0.1709 0.2523 0.4840 1.0000\n S S8 1.0000 0.8291 0.7477 0.5160 1.0000\n S S9 1.0000 0.9136 0.9906 0.7570 1.0000\n S S10 1.0000 0.0864 0.0094 0.2430 1.0000\n S S11 1.0000 0.5864 0.9906 0.2570 1.0000\n S S12 1.0000 0.4136 0.0094 0.7430 1.0000\n S S13 1.0000 0.9126 0.4756 0.2483 1.0000\n S S14 1.0000 0.0874 0.5244 0.7517 1.0000\n S S15 1.0000 0.5874 0.4756 0.7483 1.0000\n S S16 1.0000 0.4126 0.5244 0.2517 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TaCr3(CuS4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4404\n_cell_length_b 5.9109\n_cell_length_c 11.4756\n_cell_angle_alpha 89.7349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCr3(CuS4)2\n_chemical_formula_sum 'Ta1 Cr3 Cu2 S8'\n_cell_volume 233.3635\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.5000 0.5283 0.2537 1\n Cr Cr1 1 0.0000 0.0176 0.7603 1\n Cr Cr2 1 0.0000 0.9689 0.2459 1\n Cr Cr3 1 0.5000 0.4868 0.7396 1\n Cu Cu4 1 0.5000 0.5041 0.9939 1\n Cu Cu5 1 0.0000 0.0086 0.5062 1\n S S6 1 0.5000 0.1744 0.8722 1\n S S7 1 0.5000 0.8368 0.1174 1\n S S8 1 0.0000 0.6659 0.3874 1\n S S9 1 0.0000 0.3320 0.6270 1\n S S10 1 0.0000 0.6621 0.8611 1\n S S11 1 0.0000 0.3218 0.1338 1\n S S12 1 0.5000 0.1501 0.3613 1\n S S13 1 0.5000 0.8428 0.6402 1\n", + "output": "data_image0\n_chemical_formula_structural TaCr3Cu2S7\n_chemical_formula_sum \"Ta1 Cr3 Cu2 S7\"\n_cell_length_a 3.4404\n_cell_length_b 5.9109\n_cell_length_c 11.4756\n_cell_angle_alpha 89.7349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.5000 0.5283 0.2537 1.0000\n Cr Cr1 1.0000 0.0000 0.0176 0.7603 1.0000\n Cr Cr2 1.0000 0.0000 0.9689 0.2459 1.0000\n Cr Cr3 1.0000 0.5000 0.4868 0.7396 1.0000\n Cu Cu1 1.0000 0.5000 0.5041 0.9939 1.0000\n Cu Cu2 1.0000 0.0000 0.0086 0.5062 1.0000\n S S1 1.0000 0.5000 0.1744 0.8722 1.0000\n S S2 1.0000 0.5000 0.8368 0.1174 1.0000\n S S3 1.0000 0.0000 0.6659 0.3874 1.0000\n S S4 1.0000 0.0000 0.3320 0.6270 1.0000\n S S5 1.0000 0.0000 0.6621 0.8611 1.0000\n S S6 1.0000 0.0000 0.3218 0.1338 1.0000\n S S7 1.0000 0.5000 0.8428 0.6402 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.9173\n_cell_length_b 13.5205\n_cell_length_c 12.4585\n_cell_angle_alpha 90.7849\n_cell_angle_beta 91.5562\n_cell_angle_gamma 88.8885\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn50 S50'\n_cell_volume 2342.7832\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4391 0.9270 0.8954 1\n Zn Zn1 1 0.3837 0.2728 0.1907 1\n Zn Zn2 1 0.7397 0.2014 0.9349 1\n Zn Zn3 1 0.5662 0.2800 0.8805 1\n Zn Zn4 1 0.1469 0.1496 0.2029 1\n Zn Zn5 1 0.8430 0.2901 0.6516 1\n Zn Zn6 1 0.5105 0.9140 0.6344 1\n Zn Zn7 1 0.7933 0.1844 0.1504 1\n Zn Zn8 1 0.2777 0.1055 0.7041 1\n Zn Zn9 1 0.5152 0.7175 0.8708 1\n Zn Zn10 1 0.7179 0.4408 0.4941 1\n Zn Zn11 1 0.7339 0.9269 0.0905 1\n Zn Zn12 1 0.8037 0.6196 0.0890 1\n Zn Zn13 1 0.9762 0.0514 0.9888 1\n Zn Zn14 1 0.1928 0.6557 0.0276 1\n Zn Zn15 1 0.6934 0.4495 0.0517 1\n Zn Zn16 1 0.9811 0.1141 0.4616 1\n Zn Zn17 1 0.0615 0.7724 0.2662 1\n Zn Zn18 1 0.9480 0.0242 0.3037 1\n Zn Zn19 1 0.0717 0.9419 0.7202 1\n Zn Zn20 1 0.8936 0.2872 0.8527 1\n Zn Zn21 1 0.5866 0.2982 0.6784 1\n Zn Zn22 1 0.8186 0.4701 0.1994 1\n Zn Zn23 1 0.5943 0.1659 0.4206 1\n Zn Zn24 1 0.2907 0.0827 0.0223 1\n Zn Zn25 1 0.2913 0.7086 0.6751 1\n Zn Zn26 1 0.8352 0.8089 0.8401 1\n Zn Zn27 1 0.5735 0.7912 0.0296 1\n Zn Zn28 1 0.6697 0.0381 0.8970 1\n Zn Zn29 1 0.5224 0.1386 0.7458 1\n Zn Zn30 1 0.3644 0.8682 0.1681 1\n Zn Zn31 1 0.0028 0.3886 0.4418 1\n Zn Zn32 1 0.3869 0.7527 0.4119 1\n Zn Zn33 1 0.2647 0.3102 0.4528 1\n Zn Zn34 1 0.2961 0.0323 0.3600 1\n Zn Zn35 1 0.6111 0.7718 0.2788 1\n Zn Zn36 1 0.5760 0.3839 0.2642 1\n Zn Zn37 1 0.6608 0.7124 0.6639 1\n Zn Zn38 1 0.1739 0.2182 0.6033 1\n Zn Zn39 1 0.4472 0.5021 0.4671 1\n Zn Zn40 1 0.2228 0.4935 0.2764 1\n Zn Zn41 1 0.4718 0.5353 0.7431 1\n Zn Zn42 1 0.2894 0.3659 0.6443 1\n Zn Zn43 1 0.9780 0.5968 0.3537 1\n Zn Zn44 1 0.9288 0.1349 0.7365 1\n Zn Zn45 1 0.1429 0.7735 0.8900 1\n Zn Zn46 1 0.0145 0.6222 0.9917 1\n Zn Zn47 1 0.8141 0.5117 0.8038 1\n Zn Zn48 1 0.2125 0.4112 0.9947 1\n Zn Zn49 1 0.8268 0.8941 0.5344 1\n S S50 1 0.6283 0.0089 0.7145 1\n S S51 1 0.0490 0.0214 0.1557 1\n S S52 1 0.4610 0.1588 0.5525 1\n S S53 1 0.9069 0.2104 0.0218 1\n S S54 1 0.0085 0.2620 0.5602 1\n S S55 1 0.2400 0.2463 0.0858 1\n S S56 1 0.3519 0.3975 0.3354 1\n S S57 1 0.7124 0.7638 0.1374 1\n S S58 1 0.7294 0.3290 0.1931 1\n S S59 1 0.7196 0.3798 0.8845 1\n S S60 1 0.4556 0.4067 0.6275 1\n S S61 1 0.6173 0.6006 0.7857 1\n S S62 1 0.5296 0.2211 0.2582 1\n S S63 1 0.3254 0.5812 0.8182 1\n S S64 1 0.3314 0.6289 0.5120 1\n S S65 1 0.7760 0.0370 0.2345 1\n S S66 1 0.4200 0.8133 0.7449 1\n S S67 1 0.2746 0.5344 0.1107 1\n S S68 1 0.1327 0.7824 0.7093 1\n S S69 1 0.8110 0.7732 0.6651 1\n S S70 1 0.0417 0.4495 0.9887 1\n S S71 1 0.6945 0.2701 0.5428 1\n S S72 1 0.0665 0.0780 0.8361 1\n S S73 1 0.1897 0.1657 0.3863 1\n S S74 1 0.4546 0.7414 0.2456 1\n S S75 1 0.2069 0.9319 0.9622 1\n S S76 1 0.5965 0.5119 0.3900 1\n S S77 1 0.9980 0.7560 0.4349 1\n S S78 1 0.4658 0.3501 0.0090 1\n S S79 1 0.8351 0.4634 0.6314 1\n S S80 1 0.9905 0.4193 0.8334 1\n S S81 1 0.8600 0.6485 0.9119 1\n S S82 1 0.5568 0.7726 0.5315 1\n S S83 1 0.8662 0.4720 0.3744 1\n S S84 1 0.2166 0.8088 0.2561 1\n S S85 1 0.1150 0.5061 0.4079 1\n S S86 1 0.5701 0.9715 0.0251 1\n S S87 1 0.8343 0.9486 0.9440 1\n S S88 1 0.2418 0.4537 0.8039 1\n S S89 1 0.6804 0.7869 0.4409 1\n S S90 1 0.5306 0.4674 0.0932 1\n S S91 1 0.3837 0.0885 0.8531 1\n S S92 1 0.2519 0.8710 0.4057 1\n S S93 1 0.3643 0.0344 0.1901 1\n S S94 1 0.6964 0.0269 0.3737 1\n S S95 1 0.3224 0.8311 0.9903 1\n S S96 1 0.9413 0.0039 0.6133 1\n S S97 1 0.8884 0.8481 0.3665 1\n S S98 1 0.3926 0.0230 0.5456 1\n S S99 1 0.9710 0.6617 0.1701 1\n", + "output": "data_image0\n_chemical_formula_structural Zn49S50\n_chemical_formula_sum \"Zn49 S50\"\n_cell_length_a 13.9173\n_cell_length_b 13.5205\n_cell_length_c 12.4585\n_cell_angle_alpha 90.7849\n_cell_angle_beta 91.5562\n_cell_angle_gamma 88.8885\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4391 0.9270 0.8954 1.0000\n Zn Zn2 1.0000 0.3837 0.2728 0.1907 1.0000\n Zn Zn3 1.0000 0.7397 0.2014 0.9349 1.0000\n Zn Zn4 1.0000 0.5662 0.2800 0.8805 1.0000\n Zn Zn5 1.0000 0.1469 0.1496 0.2029 1.0000\n Zn Zn6 1.0000 0.8430 0.2901 0.6516 1.0000\n Zn Zn7 1.0000 0.5105 0.9140 0.6344 1.0000\n Zn Zn8 1.0000 0.7933 0.1844 0.1504 1.0000\n Zn Zn9 1.0000 0.2777 0.1055 0.7041 1.0000\n Zn Zn10 1.0000 0.5152 0.7175 0.8708 1.0000\n Zn Zn11 1.0000 0.7179 0.4408 0.4941 1.0000\n Zn Zn12 1.0000 0.7339 0.9269 0.0905 1.0000\n Zn Zn13 1.0000 0.8037 0.6196 0.0890 1.0000\n Zn Zn14 1.0000 0.9762 0.0514 0.9888 1.0000\n Zn Zn15 1.0000 0.1928 0.6557 0.0276 1.0000\n Zn Zn16 1.0000 0.6934 0.4495 0.0517 1.0000\n Zn Zn17 1.0000 0.9811 0.1141 0.4616 1.0000\n Zn Zn18 1.0000 0.0615 0.7724 0.2662 1.0000\n Zn Zn19 1.0000 0.9480 0.0242 0.3037 1.0000\n Zn Zn20 1.0000 0.8936 0.2872 0.8527 1.0000\n Zn Zn21 1.0000 0.5866 0.2982 0.6784 1.0000\n Zn Zn22 1.0000 0.8186 0.4701 0.1994 1.0000\n Zn Zn23 1.0000 0.5943 0.1659 0.4206 1.0000\n Zn Zn24 1.0000 0.2907 0.0827 0.0223 1.0000\n Zn Zn25 1.0000 0.2913 0.7086 0.6751 1.0000\n Zn Zn26 1.0000 0.8352 0.8089 0.8401 1.0000\n Zn Zn27 1.0000 0.5735 0.7912 0.0296 1.0000\n Zn Zn28 1.0000 0.6697 0.0381 0.8970 1.0000\n Zn Zn29 1.0000 0.5224 0.1386 0.7458 1.0000\n Zn Zn30 1.0000 0.3644 0.8682 0.1681 1.0000\n Zn Zn31 1.0000 0.0028 0.3886 0.4418 1.0000\n Zn Zn32 1.0000 0.3869 0.7527 0.4119 1.0000\n Zn Zn33 1.0000 0.2647 0.3102 0.4528 1.0000\n Zn Zn34 1.0000 0.2961 0.0323 0.3600 1.0000\n Zn Zn35 1.0000 0.6111 0.7718 0.2788 1.0000\n Zn Zn36 1.0000 0.5760 0.3839 0.2642 1.0000\n Zn Zn37 1.0000 0.6608 0.7124 0.6639 1.0000\n Zn Zn38 1.0000 0.1739 0.2182 0.6033 1.0000\n Zn Zn39 1.0000 0.4472 0.5021 0.4671 1.0000\n Zn Zn40 1.0000 0.2228 0.4935 0.2764 1.0000\n Zn Zn41 1.0000 0.4718 0.5353 0.7431 1.0000\n Zn Zn42 1.0000 0.2894 0.3659 0.6443 1.0000\n Zn Zn43 1.0000 0.9780 0.5968 0.3537 1.0000\n Zn Zn44 1.0000 0.9288 0.1349 0.7365 1.0000\n Zn Zn45 1.0000 0.1429 0.7735 0.8900 1.0000\n Zn Zn46 1.0000 0.0145 0.6222 0.9917 1.0000\n Zn Zn47 1.0000 0.8141 0.5117 0.8038 1.0000\n Zn Zn48 1.0000 0.2125 0.4112 0.9947 1.0000\n Zn Zn49 1.0000 0.8268 0.8941 0.5344 1.0000\n S S1 1.0000 0.6283 0.0089 0.7145 1.0000\n S S2 1.0000 0.0490 0.0214 0.1557 1.0000\n S S3 1.0000 0.4610 0.1588 0.5525 1.0000\n S S4 1.0000 0.9069 0.2104 0.0218 1.0000\n S S5 1.0000 0.0085 0.2620 0.5602 1.0000\n S S6 1.0000 0.2400 0.2463 0.0858 1.0000\n S S7 1.0000 0.3519 0.3975 0.3354 1.0000\n S S8 1.0000 0.7124 0.7638 0.1374 1.0000\n S S9 1.0000 0.7294 0.3290 0.1931 1.0000\n S S10 1.0000 0.7196 0.3798 0.8845 1.0000\n S S11 1.0000 0.4556 0.4067 0.6275 1.0000\n S S12 1.0000 0.6173 0.6006 0.7857 1.0000\n S S13 1.0000 0.5296 0.2211 0.2582 1.0000\n S S14 1.0000 0.3254 0.5812 0.8182 1.0000\n S S15 1.0000 0.3314 0.6289 0.5120 1.0000\n S S16 1.0000 0.7760 0.0370 0.2345 1.0000\n S S17 1.0000 0.4200 0.8133 0.7449 1.0000\n S S18 1.0000 0.2746 0.5344 0.1107 1.0000\n S S19 1.0000 0.1327 0.7824 0.7093 1.0000\n S S20 1.0000 0.8110 0.7732 0.6651 1.0000\n S S21 1.0000 0.0417 0.4495 0.9887 1.0000\n S S22 1.0000 0.6945 0.2701 0.5428 1.0000\n S S23 1.0000 0.0665 0.0780 0.8361 1.0000\n S S24 1.0000 0.1897 0.1657 0.3863 1.0000\n S S25 1.0000 0.4546 0.7414 0.2456 1.0000\n S S26 1.0000 0.2069 0.9319 0.9622 1.0000\n S S27 1.0000 0.5965 0.5119 0.3900 1.0000\n S S28 1.0000 0.9980 0.7560 0.4349 1.0000\n S S29 1.0000 0.4658 0.3501 0.0090 1.0000\n S S30 1.0000 0.8351 0.4634 0.6314 1.0000\n S S31 1.0000 0.9905 0.4193 0.8334 1.0000\n S S32 1.0000 0.8600 0.6485 0.9119 1.0000\n S S33 1.0000 0.5568 0.7726 0.5315 1.0000\n S S34 1.0000 0.8662 0.4720 0.3744 1.0000\n S S35 1.0000 0.2166 0.8088 0.2561 1.0000\n S S36 1.0000 0.1150 0.5061 0.4079 1.0000\n S S37 1.0000 0.5701 0.9715 0.0251 1.0000\n S S38 1.0000 0.8343 0.9486 0.9440 1.0000\n S S39 1.0000 0.2418 0.4537 0.8039 1.0000\n S S40 1.0000 0.6804 0.7869 0.4409 1.0000\n S S41 1.0000 0.5306 0.4674 0.0932 1.0000\n S S42 1.0000 0.3837 0.0885 0.8531 1.0000\n S S43 1.0000 0.2519 0.8710 0.4057 1.0000\n S S44 1.0000 0.3643 0.0344 0.1901 1.0000\n S S45 1.0000 0.6964 0.0269 0.3737 1.0000\n S S46 1.0000 0.3224 0.8311 0.9903 1.0000\n S S47 1.0000 0.9413 0.0039 0.6133 1.0000\n S S48 1.0000 0.8884 0.8481 0.3665 1.0000\n S S49 1.0000 0.3926 0.0230 0.5456 1.0000\n S S50 1.0000 0.9710 0.6617 0.1701 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 48 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Co5(SiN3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2951\n_cell_length_b 10.2951\n_cell_length_c 5.1539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co5(SiN3)2\n_chemical_formula_sum 'Co20 Si8 N24'\n_cell_volume 546.2500\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3140 0.1101 0.7745 1\n Co Co1 1 0.1860 0.6101 0.7745 1\n Co Co2 1 0.6860 0.8899 0.7745 1\n Co Co3 1 0.8140 0.3899 0.7745 1\n Co Co4 1 0.8899 0.3140 0.2255 1\n Co Co5 1 0.6101 0.8140 0.2255 1\n Co Co6 1 0.1101 0.6860 0.2255 1\n Co Co7 1 0.3899 0.1860 0.2255 1\n Co Co8 1 0.5000 0.0000 -0.0000 1\n Co Co9 1 0.0000 0.5000 0.0000 1\n Co Co10 1 0.4108 0.4234 0.6963 1\n Co Co11 1 0.0892 0.9234 0.6963 1\n Co Co12 1 0.5892 0.5766 0.6963 1\n Co Co13 1 0.9108 0.0766 0.6963 1\n Co Co14 1 0.5766 0.4108 0.3037 1\n Co Co15 1 0.9234 0.9108 0.3037 1\n Co Co16 1 0.4234 0.5892 0.3037 1\n Co Co17 1 0.0766 0.0892 0.3037 1\n Co Co18 1 0.5000 0.0000 0.5000 1\n Co Co19 1 -0.0000 0.5000 0.5000 1\n Si Si20 1 0.6159 0.2345 0.7598 1\n Si Si21 1 0.8841 0.7345 0.7598 1\n Si Si22 1 0.3841 0.7655 0.7598 1\n Si Si23 1 0.1159 0.2655 0.7598 1\n Si Si24 1 0.7655 0.6159 0.2402 1\n Si Si25 1 0.7345 0.1159 0.2402 1\n Si Si26 1 0.2345 0.3841 0.2402 1\n Si Si27 1 0.2655 0.8841 0.2402 1\n N N28 1 0.4726 0.1774 0.8980 1\n N N29 1 0.0274 0.6774 0.8980 1\n N N30 1 0.5274 0.8226 0.8980 1\n N N31 1 0.9726 0.3226 0.8980 1\n N N32 1 0.8226 0.4726 0.1020 1\n N N33 1 0.6774 0.9726 0.1020 1\n N N34 1 0.1774 0.5274 0.1020 1\n N N35 1 0.3226 0.0274 0.1020 1\n N N36 1 0.6341 0.3966 0.6596 1\n N N37 1 0.8659 0.8966 0.6596 1\n N N38 1 0.3659 0.6034 0.6596 1\n N N39 1 0.1341 0.1034 0.6596 1\n N N40 1 0.6034 0.6341 0.3404 1\n N N41 1 0.8966 0.1341 0.3404 1\n N N42 1 0.3966 0.3659 0.3404 1\n N N43 1 0.1034 0.8659 0.3404 1\n N N44 1 0.2294 0.2706 0.0000 1\n N N45 1 0.2706 0.7706 0.0000 1\n N N46 1 0.7706 0.7294 -0.0000 1\n N N47 1 0.7294 0.2294 -0.0000 1\n N N48 1 0.6307 0.1307 0.5000 1\n N N49 1 0.8693 0.6307 0.5000 1\n N N50 1 0.3693 0.8693 0.5000 1\n N N51 1 0.1307 0.3693 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Co20Si8N23\n_chemical_formula_sum \"Co20 Si8 N23\"\n_cell_length_a 10.2951\n_cell_length_b 10.2951\n_cell_length_c 5.1539\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.3140 0.1101 0.7745 1.0000\n Co Co2 1.0000 0.1860 0.6101 0.7745 1.0000\n Co Co3 1.0000 0.6860 0.8899 0.7745 1.0000\n Co Co4 1.0000 0.8140 0.3899 0.7745 1.0000\n Co Co5 1.0000 0.8899 0.3140 0.2255 1.0000\n Co Co6 1.0000 0.6101 0.8140 0.2255 1.0000\n Co Co7 1.0000 0.1101 0.6860 0.2255 1.0000\n Co Co8 1.0000 0.3899 0.1860 0.2255 1.0000\n Co Co9 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co10 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co11 1.0000 0.4108 0.4234 0.6963 1.0000\n Co Co12 1.0000 0.0892 0.9234 0.6963 1.0000\n Co Co13 1.0000 0.5892 0.5766 0.6963 1.0000\n Co Co14 1.0000 0.9108 0.0766 0.6963 1.0000\n Co Co15 1.0000 0.5766 0.4108 0.3037 1.0000\n Co Co16 1.0000 0.9234 0.9108 0.3037 1.0000\n Co Co17 1.0000 0.4234 0.5892 0.3037 1.0000\n Co Co18 1.0000 0.0766 0.0892 0.3037 1.0000\n Co Co19 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co20 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.6159 0.2345 0.7598 1.0000\n Si Si2 1.0000 0.8841 0.7345 0.7598 1.0000\n Si Si3 1.0000 0.3841 0.7655 0.7598 1.0000\n Si Si4 1.0000 0.1159 0.2655 0.7598 1.0000\n Si Si5 1.0000 0.7655 0.6159 0.2402 1.0000\n Si Si6 1.0000 0.7345 0.1159 0.2402 1.0000\n Si Si7 1.0000 0.2345 0.3841 0.2402 1.0000\n Si Si8 1.0000 0.2655 0.8841 0.2402 1.0000\n N N1 1.0000 0.4726 0.1774 0.8980 1.0000\n N N2 1.0000 0.0274 0.6774 0.8980 1.0000\n N N3 1.0000 0.5274 0.8226 0.8980 1.0000\n N N4 1.0000 0.9726 0.3226 0.8980 1.0000\n N N5 1.0000 0.8226 0.4726 0.1020 1.0000\n N N6 1.0000 0.6774 0.9726 0.1020 1.0000\n N N7 1.0000 0.1774 0.5274 0.1020 1.0000\n N N8 1.0000 0.3226 0.0274 0.1020 1.0000\n N N9 1.0000 0.6341 0.3966 0.6596 1.0000\n N N10 1.0000 0.8659 0.8966 0.6596 1.0000\n N N11 1.0000 0.3659 0.6034 0.6596 1.0000\n N N12 1.0000 0.1341 0.1034 0.6596 1.0000\n N N13 1.0000 0.6034 0.6341 0.3404 1.0000\n N N14 1.0000 0.8966 0.1341 0.3404 1.0000\n N N15 1.0000 0.3966 0.3659 0.3404 1.0000\n N N16 1.0000 0.1034 0.8659 0.3404 1.0000\n N N17 1.0000 0.2294 0.2706 0.0000 1.0000\n N N18 1.0000 0.2706 0.7706 0.0000 1.0000\n N N19 1.0000 0.7706 0.7294 0.0000 1.0000\n N N20 1.0000 0.7294 0.2294 0.0000 1.0000\n N N21 1.0000 0.8693 0.6307 0.5000 1.0000\n N N22 1.0000 0.3693 0.8693 0.5000 1.0000\n N N23 1.0000 0.1307 0.3693 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 49 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li7IrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7864\n_cell_length_b 9.7864\n_cell_length_c 9.7864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7IrN4\n_chemical_formula_sum 'Li56 Ir8 N32'\n_cell_volume 937.2807\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3663 0.6337 0.1337 1\n Li Li1 1 0.6337 0.1337 0.3663 1\n Li Li2 1 0.1337 0.3663 0.6337 1\n Li Li3 1 0.8663 0.8663 0.8663 1\n Li Li4 1 0.6337 0.3663 0.8663 1\n Li Li5 1 0.3663 0.8663 0.6337 1\n Li Li6 1 0.8663 0.6337 0.3663 1\n Li Li7 1 0.1337 0.1337 0.1337 1\n Li Li8 1 0.3675 0.6312 0.3842 1\n Li Li9 1 0.6325 0.1312 0.1158 1\n Li Li10 1 0.1325 0.3688 0.8842 1\n Li Li11 1 0.8675 0.8688 0.6158 1\n Li Li12 1 0.3842 0.3675 0.6312 1\n Li Li13 1 0.1158 0.6325 0.1312 1\n Li Li14 1 0.8842 0.1325 0.3688 1\n Li Li15 1 0.6158 0.8675 0.8688 1\n Li Li16 1 0.6312 0.3842 0.3675 1\n Li Li17 1 0.1312 0.1158 0.6325 1\n Li Li18 1 0.3688 0.8842 0.1325 1\n Li Li19 1 0.8688 0.6158 0.8675 1\n Li Li20 1 0.6325 0.3688 0.6158 1\n Li Li21 1 0.3675 0.8688 0.8842 1\n Li Li22 1 0.8675 0.6312 0.1158 1\n Li Li23 1 0.1325 0.1312 0.3842 1\n Li Li24 1 0.6158 0.6325 0.3688 1\n Li Li25 1 0.8842 0.3675 0.8688 1\n Li Li26 1 0.1158 0.8675 0.6312 1\n Li Li27 1 0.3842 0.1325 0.1312 1\n Li Li28 1 0.3688 0.6158 0.6325 1\n Li Li29 1 0.8688 0.8842 0.3675 1\n Li Li30 1 0.6312 0.1158 0.8675 1\n Li Li31 1 0.1312 0.3842 0.1325 1\n Li Li32 1 0.3934 0.8663 0.3824 1\n Li Li33 1 0.6066 0.3663 0.1176 1\n Li Li34 1 0.1066 0.1337 0.8824 1\n Li Li35 1 0.8934 0.6337 0.6176 1\n Li Li36 1 0.3824 0.3934 0.8663 1\n Li Li37 1 0.1176 0.6066 0.3663 1\n Li Li38 1 0.8824 0.1066 0.1337 1\n Li Li39 1 0.6176 0.8934 0.6337 1\n Li Li40 1 0.8663 0.3824 0.3934 1\n Li Li41 1 0.3663 0.1176 0.6066 1\n Li Li42 1 0.1337 0.8824 0.1066 1\n Li Li43 1 0.6337 0.6176 0.8934 1\n Li Li44 1 0.6066 0.1337 0.6176 1\n Li Li45 1 0.3934 0.6337 0.8824 1\n Li Li46 1 0.8934 0.8663 0.1176 1\n Li Li47 1 0.1066 0.3663 0.3824 1\n Li Li48 1 0.6176 0.6066 0.1337 1\n Li Li49 1 0.8824 0.3934 0.6337 1\n Li Li50 1 0.1176 0.8934 0.8663 1\n Li Li51 1 0.3824 0.1066 0.3663 1\n Li Li52 1 0.1337 0.6176 0.6066 1\n Li Li53 1 0.6337 0.8824 0.3934 1\n Li Li54 1 0.8663 0.1176 0.8934 1\n Li Li55 1 0.3663 0.3824 0.1066 1\n Ir Ir56 1 0.1270 0.8730 0.3730 1\n Ir Ir57 1 0.8730 0.3730 0.1270 1\n Ir Ir58 1 0.3730 0.1270 0.8730 1\n Ir Ir59 1 0.6270 0.6270 0.6270 1\n Ir Ir60 1 0.8730 0.1270 0.6270 1\n Ir Ir61 1 0.1270 0.6270 0.8730 1\n Ir Ir62 1 0.6270 0.8730 0.1270 1\n Ir Ir63 1 0.3730 0.3730 0.3730 1\n N N64 1 0.2437 0.7563 0.2563 1\n N N65 1 0.7563 0.2563 0.2437 1\n N N66 1 0.2563 0.2437 0.7563 1\n N N67 1 0.7437 0.7437 0.7437 1\n N N68 1 0.7563 0.2437 0.7437 1\n N N69 1 0.2437 0.7437 0.7563 1\n N N70 1 0.7437 0.7563 0.2437 1\n N N71 1 0.2563 0.2563 0.2563 1\n N N72 1 0.0156 0.9931 0.2538 1\n N N73 1 0.9844 0.4931 0.2462 1\n N N74 1 0.4844 0.0069 0.7538 1\n N N75 1 0.5156 0.5069 0.7462 1\n N N76 1 0.2538 0.0156 0.9931 1\n N N77 1 0.2462 0.9844 0.4931 1\n N N78 1 0.7538 0.4844 0.0069 1\n N N79 1 0.7462 0.5156 0.5069 1\n N N80 1 0.9931 0.2538 0.0156 1\n N N81 1 0.4931 0.2462 0.9844 1\n N N82 1 0.0069 0.7538 0.4844 1\n N N83 1 0.5069 0.7462 0.5156 1\n N N84 1 0.9844 0.0069 0.7462 1\n N N85 1 0.0156 0.5069 0.7538 1\n N N86 1 0.5156 0.9931 0.2462 1\n N N87 1 0.4844 0.4931 0.2538 1\n N N88 1 0.7462 0.9844 0.0069 1\n N N89 1 0.7538 0.0156 0.5069 1\n N N90 1 0.2462 0.5156 0.9931 1\n N N91 1 0.2538 0.4844 0.4931 1\n N N92 1 0.0069 0.7462 0.9844 1\n N N93 1 0.5069 0.7538 0.0156 1\n N N94 1 0.9931 0.2462 0.5156 1\n N N95 1 0.4931 0.2538 0.4844 1\n", + "output": "data_image0\n_chemical_formula_structural Li55Ir8N32\n_chemical_formula_sum \"Li55 Ir8 N32\"\n_cell_length_a 9.7864\n_cell_length_b 9.7864\n_cell_length_c 9.7864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3663 0.6337 0.1337 1.0000\n Li Li2 1.0000 0.6337 0.1337 0.3663 1.0000\n Li Li3 1.0000 0.1337 0.3663 0.6337 1.0000\n Li Li4 1.0000 0.8663 0.8663 0.8663 1.0000\n Li Li5 1.0000 0.6337 0.3663 0.8663 1.0000\n Li Li6 1.0000 0.3663 0.8663 0.6337 1.0000\n Li Li7 1.0000 0.8663 0.6337 0.3663 1.0000\n Li Li8 1.0000 0.1337 0.1337 0.1337 1.0000\n Li Li9 1.0000 0.3675 0.6312 0.3842 1.0000\n Li Li10 1.0000 0.6325 0.1312 0.1158 1.0000\n Li Li11 1.0000 0.1325 0.3688 0.8842 1.0000\n Li Li12 1.0000 0.8675 0.8688 0.6158 1.0000\n Li Li13 1.0000 0.3842 0.3675 0.6312 1.0000\n Li Li14 1.0000 0.1158 0.6325 0.1312 1.0000\n Li Li15 1.0000 0.8842 0.1325 0.3688 1.0000\n Li Li16 1.0000 0.6158 0.8675 0.8688 1.0000\n Li Li17 1.0000 0.6312 0.3842 0.3675 1.0000\n Li Li18 1.0000 0.1312 0.1158 0.6325 1.0000\n Li Li19 1.0000 0.3688 0.8842 0.1325 1.0000\n Li Li20 1.0000 0.8688 0.6158 0.8675 1.0000\n Li Li21 1.0000 0.6325 0.3688 0.6158 1.0000\n Li Li22 1.0000 0.3675 0.8688 0.8842 1.0000\n Li Li23 1.0000 0.8675 0.6312 0.1158 1.0000\n Li Li24 1.0000 0.1325 0.1312 0.3842 1.0000\n Li Li25 1.0000 0.6158 0.6325 0.3688 1.0000\n Li Li26 1.0000 0.8842 0.3675 0.8688 1.0000\n Li Li27 1.0000 0.1158 0.8675 0.6312 1.0000\n Li Li28 1.0000 0.3842 0.1325 0.1312 1.0000\n Li Li29 1.0000 0.3688 0.6158 0.6325 1.0000\n Li Li30 1.0000 0.8688 0.8842 0.3675 1.0000\n Li Li31 1.0000 0.6312 0.1158 0.8675 1.0000\n Li Li32 1.0000 0.1312 0.3842 0.1325 1.0000\n Li Li33 1.0000 0.3934 0.8663 0.3824 1.0000\n Li Li34 1.0000 0.6066 0.3663 0.1176 1.0000\n Li Li35 1.0000 0.1066 0.1337 0.8824 1.0000\n Li Li36 1.0000 0.8934 0.6337 0.6176 1.0000\n Li Li37 1.0000 0.3824 0.3934 0.8663 1.0000\n Li Li38 1.0000 0.1176 0.6066 0.3663 1.0000\n Li Li39 1.0000 0.8824 0.1066 0.1337 1.0000\n Li Li40 1.0000 0.6176 0.8934 0.6337 1.0000\n Li Li41 1.0000 0.8663 0.3824 0.3934 1.0000\n Li Li42 1.0000 0.3663 0.1176 0.6066 1.0000\n Li Li43 1.0000 0.1337 0.8824 0.1066 1.0000\n Li Li44 1.0000 0.6337 0.6176 0.8934 1.0000\n Li Li45 1.0000 0.6066 0.1337 0.6176 1.0000\n Li Li46 1.0000 0.3934 0.6337 0.8824 1.0000\n Li Li47 1.0000 0.8934 0.8663 0.1176 1.0000\n Li Li48 1.0000 0.1066 0.3663 0.3824 1.0000\n Li Li49 1.0000 0.6176 0.6066 0.1337 1.0000\n Li Li50 1.0000 0.1176 0.8934 0.8663 1.0000\n Li Li51 1.0000 0.3824 0.1066 0.3663 1.0000\n Li Li52 1.0000 0.1337 0.6176 0.6066 1.0000\n Li Li53 1.0000 0.6337 0.8824 0.3934 1.0000\n Li Li54 1.0000 0.8663 0.1176 0.8934 1.0000\n Li Li55 1.0000 0.3663 0.3824 0.1066 1.0000\n Ir Ir1 1.0000 0.1270 0.8730 0.3730 1.0000\n Ir Ir2 1.0000 0.8730 0.3730 0.1270 1.0000\n Ir Ir3 1.0000 0.3730 0.1270 0.8730 1.0000\n Ir Ir4 1.0000 0.6270 0.6270 0.6270 1.0000\n Ir Ir5 1.0000 0.8730 0.1270 0.6270 1.0000\n Ir Ir6 1.0000 0.1270 0.6270 0.8730 1.0000\n Ir Ir7 1.0000 0.6270 0.8730 0.1270 1.0000\n Ir Ir8 1.0000 0.3730 0.3730 0.3730 1.0000\n N N1 1.0000 0.2437 0.7563 0.2563 1.0000\n N N2 1.0000 0.7563 0.2563 0.2437 1.0000\n N N3 1.0000 0.2563 0.2437 0.7563 1.0000\n N N4 1.0000 0.7437 0.7437 0.7437 1.0000\n N N5 1.0000 0.7563 0.2437 0.7437 1.0000\n N N6 1.0000 0.2437 0.7437 0.7563 1.0000\n N N7 1.0000 0.7437 0.7563 0.2437 1.0000\n N N8 1.0000 0.2563 0.2563 0.2563 1.0000\n N N9 1.0000 0.0156 0.9931 0.2538 1.0000\n N N10 1.0000 0.9844 0.4931 0.2462 1.0000\n N N11 1.0000 0.4844 0.0069 0.7538 1.0000\n N N12 1.0000 0.5156 0.5069 0.7462 1.0000\n N N13 1.0000 0.2538 0.0156 0.9931 1.0000\n N N14 1.0000 0.2462 0.9844 0.4931 1.0000\n N N15 1.0000 0.7538 0.4844 0.0069 1.0000\n N N16 1.0000 0.7462 0.5156 0.5069 1.0000\n N N17 1.0000 0.9931 0.2538 0.0156 1.0000\n N N18 1.0000 0.4931 0.2462 0.9844 1.0000\n N N19 1.0000 0.0069 0.7538 0.4844 1.0000\n N N20 1.0000 0.5069 0.7462 0.5156 1.0000\n N N21 1.0000 0.9844 0.0069 0.7462 1.0000\n N N22 1.0000 0.0156 0.5069 0.7538 1.0000\n N N23 1.0000 0.5156 0.9931 0.2462 1.0000\n N N24 1.0000 0.4844 0.4931 0.2538 1.0000\n N N25 1.0000 0.7462 0.9844 0.0069 1.0000\n N N26 1.0000 0.7538 0.0156 0.5069 1.0000\n N N27 1.0000 0.2462 0.5156 0.9931 1.0000\n N N28 1.0000 0.2538 0.4844 0.4931 1.0000\n N N29 1.0000 0.0069 0.7462 0.9844 1.0000\n N N30 1.0000 0.5069 0.7538 0.0156 1.0000\n N N31 1.0000 0.9931 0.2462 0.5156 1.0000\n N N32 1.0000 0.4931 0.2538 0.4844 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaOsN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7675\n_cell_length_b 11.4327\n_cell_length_c 14.8684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaOsN2\n_chemical_formula_sum 'Na16 Os16 N32'\n_cell_volume 980.3926\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2215 0.9683 0.4415 1\n Na Na1 1 0.7215 0.5317 0.5585 1\n Na Na2 1 0.7785 0.4683 0.0585 1\n Na Na3 1 0.2785 0.0317 0.9415 1\n Na Na4 1 0.7785 0.0317 0.5585 1\n Na Na5 1 0.2785 0.4683 0.4415 1\n Na Na6 1 0.2215 0.5317 0.9415 1\n Na Na7 1 0.7215 0.9683 0.0585 1\n Na Na8 1 0.2773 0.2573 0.3125 1\n Na Na9 1 0.7773 0.2427 0.6875 1\n Na Na10 1 0.7227 0.7573 0.1875 1\n Na Na11 1 0.2227 0.7427 0.8125 1\n Na Na12 1 0.7227 0.7427 0.6875 1\n Na Na13 1 0.2227 0.7573 0.3125 1\n Na Na14 1 0.2773 0.2427 0.8125 1\n Na Na15 1 0.7773 0.2573 0.1875 1\n Os Os16 1 0.6806 0.0211 0.3118 1\n Os Os17 1 0.1806 0.4789 0.6882 1\n Os Os18 1 0.3194 0.5211 0.1882 1\n Os Os19 1 0.8194 0.9789 0.8118 1\n Os Os20 1 0.3194 0.9789 0.6882 1\n Os Os21 1 0.8194 0.5211 0.3118 1\n Os Os22 1 0.6806 0.4789 0.8118 1\n Os Os23 1 0.1806 0.0211 0.1882 1\n Os Os24 1 0.7706 0.2786 0.4355 1\n Os Os25 1 0.2706 0.2214 0.5645 1\n Os Os26 1 0.2294 0.7786 0.0645 1\n Os Os27 1 0.7294 0.7214 0.9355 1\n Os Os28 1 0.2294 0.7214 0.5645 1\n Os Os29 1 0.7294 0.7786 0.4355 1\n Os Os30 1 0.7706 0.2214 0.9355 1\n Os Os31 1 0.2706 0.2786 0.0645 1\n N N32 1 0.0890 0.2627 0.4644 1\n N N33 1 0.5890 0.2373 0.5356 1\n N N34 1 0.9110 0.7627 0.0356 1\n N N35 1 0.4110 0.7373 0.9644 1\n N N36 1 0.9110 0.7373 0.5356 1\n N N37 1 0.4110 0.7627 0.4644 1\n N N38 1 0.0890 0.2373 0.9644 1\n N N39 1 0.5890 0.2627 0.0356 1\n N N40 1 0.7056 0.4393 0.4127 1\n N N41 1 0.2056 0.0607 0.5873 1\n N N42 1 0.2944 0.9393 0.0873 1\n N N43 1 0.7944 0.5607 0.9127 1\n N N44 1 0.2944 0.5607 0.5873 1\n N N45 1 0.7944 0.9393 0.4127 1\n N N46 1 0.7056 0.0607 0.9127 1\n N N47 1 0.2056 0.4393 0.0873 1\n N N48 1 0.6834 0.1833 0.3367 1\n N N49 1 0.1834 0.3167 0.6633 1\n N N50 1 0.3166 0.6833 0.1633 1\n N N51 1 0.8166 0.8167 0.8367 1\n N N52 1 0.3166 0.8167 0.6633 1\n N N53 1 0.8166 0.6833 0.3367 1\n N N54 1 0.6834 0.3167 0.8367 1\n N N55 1 0.1834 0.1833 0.1633 1\n N N56 1 0.6318 0.4791 0.2116 1\n N N57 1 0.1318 0.0209 0.7884 1\n N N58 1 0.3682 0.9791 0.2884 1\n N N59 1 0.8682 0.5209 0.7116 1\n N N60 1 0.3682 0.5209 0.7884 1\n N N61 1 0.8682 0.9791 0.2116 1\n N N62 1 0.6318 0.0209 0.7116 1\n N N63 1 0.1318 0.4791 0.2884 1\n", + "output": "data_image0\n_chemical_formula_structural Na16Os15N32\n_chemical_formula_sum \"Na16 Os15 N32\"\n_cell_length_a 5.7675\n_cell_length_b 11.4327\n_cell_length_c 14.8684\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2215 0.9683 0.4415 1.0000\n Na Na2 1.0000 0.7215 0.5317 0.5585 1.0000\n Na Na3 1.0000 0.7785 0.4683 0.0585 1.0000\n Na Na4 1.0000 0.2785 0.0317 0.9415 1.0000\n Na Na5 1.0000 0.7785 0.0317 0.5585 1.0000\n Na Na6 1.0000 0.2785 0.4683 0.4415 1.0000\n Na Na7 1.0000 0.2215 0.5317 0.9415 1.0000\n Na Na8 1.0000 0.7215 0.9683 0.0585 1.0000\n Na Na9 1.0000 0.2773 0.2573 0.3125 1.0000\n Na Na10 1.0000 0.7773 0.2427 0.6875 1.0000\n Na Na11 1.0000 0.7227 0.7573 0.1875 1.0000\n Na Na12 1.0000 0.2227 0.7427 0.8125 1.0000\n Na Na13 1.0000 0.7227 0.7427 0.6875 1.0000\n Na Na14 1.0000 0.2227 0.7573 0.3125 1.0000\n Na Na15 1.0000 0.2773 0.2427 0.8125 1.0000\n Na Na16 1.0000 0.7773 0.2573 0.1875 1.0000\n Os Os1 1.0000 0.6806 0.0211 0.3118 1.0000\n Os Os2 1.0000 0.1806 0.4789 0.6882 1.0000\n Os Os3 1.0000 0.3194 0.5211 0.1882 1.0000\n Os Os4 1.0000 0.8194 0.9789 0.8118 1.0000\n Os Os5 1.0000 0.3194 0.9789 0.6882 1.0000\n Os Os6 1.0000 0.8194 0.5211 0.3118 1.0000\n Os Os7 1.0000 0.6806 0.4789 0.8118 1.0000\n Os Os8 1.0000 0.1806 0.0211 0.1882 1.0000\n Os Os9 1.0000 0.7706 0.2786 0.4355 1.0000\n Os Os10 1.0000 0.2294 0.7786 0.0645 1.0000\n Os Os11 1.0000 0.7294 0.7214 0.9355 1.0000\n Os Os12 1.0000 0.2294 0.7214 0.5645 1.0000\n Os Os13 1.0000 0.7294 0.7786 0.4355 1.0000\n Os Os14 1.0000 0.7706 0.2214 0.9355 1.0000\n Os Os15 1.0000 0.2706 0.2786 0.0645 1.0000\n N N1 1.0000 0.0890 0.2627 0.4644 1.0000\n N N2 1.0000 0.5890 0.2373 0.5356 1.0000\n N N3 1.0000 0.9110 0.7627 0.0356 1.0000\n N N4 1.0000 0.4110 0.7373 0.9644 1.0000\n N N5 1.0000 0.9110 0.7373 0.5356 1.0000\n N N6 1.0000 0.4110 0.7627 0.4644 1.0000\n N N7 1.0000 0.0890 0.2373 0.9644 1.0000\n N N8 1.0000 0.5890 0.2627 0.0356 1.0000\n N N9 1.0000 0.7056 0.4393 0.4127 1.0000\n N N10 1.0000 0.2056 0.0607 0.5873 1.0000\n N N11 1.0000 0.2944 0.9393 0.0873 1.0000\n N N12 1.0000 0.7944 0.5607 0.9127 1.0000\n N N13 1.0000 0.2944 0.5607 0.5873 1.0000\n N N14 1.0000 0.7944 0.9393 0.4127 1.0000\n N N15 1.0000 0.7056 0.0607 0.9127 1.0000\n N N16 1.0000 0.2056 0.4393 0.0873 1.0000\n N N17 1.0000 0.6834 0.1833 0.3367 1.0000\n N N18 1.0000 0.1834 0.3167 0.6633 1.0000\n N N19 1.0000 0.3166 0.6833 0.1633 1.0000\n N N20 1.0000 0.8166 0.8167 0.8367 1.0000\n N N21 1.0000 0.3166 0.8167 0.6633 1.0000\n N N22 1.0000 0.8166 0.6833 0.3367 1.0000\n N N23 1.0000 0.6834 0.3167 0.8367 1.0000\n N N24 1.0000 0.1834 0.1833 0.1633 1.0000\n N N25 1.0000 0.6318 0.4791 0.2116 1.0000\n N N26 1.0000 0.1318 0.0209 0.7884 1.0000\n N N27 1.0000 0.3682 0.9791 0.2884 1.0000\n N N28 1.0000 0.8682 0.5209 0.7116 1.0000\n N N29 1.0000 0.3682 0.5209 0.7884 1.0000\n N N30 1.0000 0.8682 0.9791 0.2116 1.0000\n N N31 1.0000 0.6318 0.0209 0.7116 1.0000\n N N32 1.0000 0.1318 0.4791 0.2884 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YAlN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7792\n_cell_length_b 6.8944\n_cell_length_c 5.7342\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.0591\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAlN2\n_chemical_formula_sum 'Y4 Al4 N8'\n_cell_volume 215.9483\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3678 0.9026 0.7018 1\n Y Y1 1 0.6322 0.4026 0.7982 1\n Y Y2 1 0.6322 0.0974 0.2982 1\n Y Y3 1 0.3678 0.5974 0.2018 1\n Al Al4 1 0.1168 0.3514 0.6056 1\n Al Al5 1 0.8832 0.8514 0.8944 1\n Al Al6 1 0.8832 0.6486 0.3944 1\n Al Al7 1 0.1168 0.1486 0.1056 1\n N N8 1 0.2248 0.8952 0.0324 1\n N N9 1 0.7752 0.3952 0.4676 1\n N N10 1 0.7752 0.1048 0.9676 1\n N N11 1 0.2248 0.6048 0.5324 1\n N N12 1 0.2652 0.3281 0.9510 1\n N N13 1 0.7348 0.8281 0.5490 1\n N N14 1 0.7348 0.6719 0.0490 1\n N N15 1 0.2652 0.1719 0.4510 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Al4N7\n_chemical_formula_sum \"Y4 Al4 N7\"\n_cell_length_a 5.7792\n_cell_length_b 6.8944\n_cell_length_c 5.7342\n_cell_angle_alpha 90.0000\n_cell_angle_beta 109.0591\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3678 0.9026 0.7018 1.0000\n Y Y2 1.0000 0.6322 0.4026 0.7982 1.0000\n Y Y3 1.0000 0.6322 0.0974 0.2982 1.0000\n Y Y4 1.0000 0.3678 0.5974 0.2018 1.0000\n Al Al1 1.0000 0.1168 0.3514 0.6056 1.0000\n Al Al2 1.0000 0.8832 0.8514 0.8944 1.0000\n Al Al3 1.0000 0.8832 0.6486 0.3944 1.0000\n Al Al4 1.0000 0.1168 0.1486 0.1056 1.0000\n N N1 1.0000 0.2248 0.8952 0.0324 1.0000\n N N2 1.0000 0.7752 0.1048 0.9676 1.0000\n N N3 1.0000 0.2248 0.6048 0.5324 1.0000\n N N4 1.0000 0.2652 0.3281 0.9510 1.0000\n N N5 1.0000 0.7348 0.8281 0.5490 1.0000\n N N6 1.0000 0.7348 0.6719 0.0490 1.0000\n N N7 1.0000 0.2652 0.1719 0.4510 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba7TiN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6364\n_cell_length_b 7.0708\n_cell_length_c 14.5896\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba7TiN6\n_chemical_formula_sum 'Ba28 Ti4 N24'\n_cell_volume 1303.5689\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0343 0.7423 0.9801 1\n Ba Ba1 1 0.4657 0.7577 0.4801 1\n Ba Ba2 1 0.5343 0.7577 0.0199 1\n Ba Ba3 1 0.9657 0.7423 0.5199 1\n Ba Ba4 1 0.9657 0.2577 0.0199 1\n Ba Ba5 1 0.5343 0.2423 0.5199 1\n Ba Ba6 1 0.4657 0.2423 0.9801 1\n Ba Ba7 1 0.0343 0.2577 0.4801 1\n Ba Ba8 1 0.2267 0.8364 0.6273 1\n Ba Ba9 1 0.2733 0.6636 0.1273 1\n Ba Ba10 1 0.7267 0.6636 0.3727 1\n Ba Ba11 1 0.7733 0.8364 0.8727 1\n Ba Ba12 1 0.7733 0.1636 0.3727 1\n Ba Ba13 1 0.7267 0.3364 0.8727 1\n Ba Ba14 1 0.2733 0.3364 0.6273 1\n Ba Ba15 1 0.2267 0.1636 0.1273 1\n Ba Ba16 1 0.2873 0.5979 0.8743 1\n Ba Ba17 1 0.2127 0.9021 0.3743 1\n Ba Ba18 1 0.7873 0.9021 0.1257 1\n Ba Ba19 1 0.7127 0.5979 0.6257 1\n Ba Ba20 1 0.7127 0.4021 0.1257 1\n Ba Ba21 1 0.7873 0.0979 0.6257 1\n Ba Ba22 1 0.2127 0.0979 0.8743 1\n Ba Ba23 1 0.2873 0.4021 0.3743 1\n Ba Ba24 1 0.0000 0.4294 0.7500 1\n Ba Ba25 1 0.5000 0.0706 0.2500 1\n Ba Ba26 1 0.0000 0.5706 0.2500 1\n Ba Ba27 1 0.5000 0.9294 0.7500 1\n Ti Ti28 1 0.0000 0.9231 0.7500 1\n Ti Ti29 1 0.5000 0.5769 0.2500 1\n Ti Ti30 1 0.0000 0.0769 0.2500 1\n Ti Ti31 1 0.5000 0.4231 0.7500 1\n N N32 1 0.1170 0.7566 0.7903 1\n N N33 1 0.3830 0.7434 0.2903 1\n N N34 1 0.6170 0.7434 0.2097 1\n N N35 1 0.8830 0.7566 0.7097 1\n N N36 1 0.8830 0.2434 0.2097 1\n N N37 1 0.6170 0.2566 0.7097 1\n N N38 1 0.3830 0.2566 0.7903 1\n N N39 1 0.1170 0.2434 0.2903 1\n N N40 1 0.1628 0.6020 0.4983 1\n N N41 1 0.3372 0.8980 0.9983 1\n N N42 1 0.6628 0.8980 0.5017 1\n N N43 1 0.8372 0.6020 0.0017 1\n N N44 1 0.8372 0.3980 0.5017 1\n N N45 1 0.6628 0.1020 0.0017 1\n N N46 1 0.3372 0.1020 0.4983 1\n N N47 1 0.1628 0.3980 0.9983 1\n N N48 1 0.4483 0.5804 0.6495 1\n N N49 1 0.0517 0.9196 0.1495 1\n N N50 1 0.9483 0.9196 0.3505 1\n N N51 1 0.5517 0.5804 0.8505 1\n N N52 1 0.5517 0.4196 0.3505 1\n N N53 1 0.9483 0.0804 0.8505 1\n N N54 1 0.0517 0.0804 0.6495 1\n N N55 1 0.4483 0.4196 0.1495 1\n", + "output": "data_image0\n_chemical_formula_structural Ba27Ti4N24\n_chemical_formula_sum \"Ba27 Ti4 N24\"\n_cell_length_a 12.6364\n_cell_length_b 7.0708\n_cell_length_c 14.5896\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0343 0.7423 0.9801 1.0000\n Ba Ba2 1.0000 0.4657 0.7577 0.4801 1.0000\n Ba Ba3 1.0000 0.5343 0.7577 0.0199 1.0000\n Ba Ba4 1.0000 0.9657 0.7423 0.5199 1.0000\n Ba Ba5 1.0000 0.9657 0.2577 0.0199 1.0000\n Ba Ba6 1.0000 0.5343 0.2423 0.5199 1.0000\n Ba Ba7 1.0000 0.4657 0.2423 0.9801 1.0000\n Ba Ba8 1.0000 0.0343 0.2577 0.4801 1.0000\n Ba Ba9 1.0000 0.2267 0.8364 0.6273 1.0000\n Ba Ba10 1.0000 0.2733 0.6636 0.1273 1.0000\n Ba Ba11 1.0000 0.7267 0.6636 0.3727 1.0000\n Ba Ba12 1.0000 0.7733 0.8364 0.8727 1.0000\n Ba Ba13 1.0000 0.7733 0.1636 0.3727 1.0000\n Ba Ba14 1.0000 0.7267 0.3364 0.8727 1.0000\n Ba Ba15 1.0000 0.2733 0.3364 0.6273 1.0000\n Ba Ba16 1.0000 0.2267 0.1636 0.1273 1.0000\n Ba Ba17 1.0000 0.2873 0.5979 0.8743 1.0000\n Ba Ba18 1.0000 0.2126 0.9021 0.3743 1.0000\n Ba Ba19 1.0000 0.7873 0.9021 0.1257 1.0000\n Ba Ba20 1.0000 0.7127 0.5979 0.6257 1.0000\n Ba Ba21 1.0000 0.7873 0.0979 0.6257 1.0000\n Ba Ba22 1.0000 0.2126 0.0979 0.8743 1.0000\n Ba Ba23 1.0000 0.2873 0.4021 0.3743 1.0000\n Ba Ba24 1.0000 0.0000 0.4294 0.7500 1.0000\n Ba Ba25 1.0000 0.5000 0.0706 0.2500 1.0000\n Ba Ba26 1.0000 0.0000 0.5706 0.2500 1.0000\n Ba Ba27 1.0000 0.5000 0.9294 0.7500 1.0000\n Ti Ti1 1.0000 0.0000 0.9231 0.7500 1.0000\n Ti Ti2 1.0000 0.5000 0.5769 0.2500 1.0000\n Ti Ti3 1.0000 0.0000 0.0769 0.2500 1.0000\n Ti Ti4 1.0000 0.5000 0.4231 0.7500 1.0000\n N N1 1.0000 0.1170 0.7566 0.7903 1.0000\n N N2 1.0000 0.3830 0.7434 0.2903 1.0000\n N N3 1.0000 0.6170 0.7434 0.2097 1.0000\n N N4 1.0000 0.8830 0.7566 0.7097 1.0000\n N N5 1.0000 0.8830 0.2434 0.2097 1.0000\n N N6 1.0000 0.6170 0.2566 0.7097 1.0000\n N N7 1.0000 0.3830 0.2566 0.7903 1.0000\n N N8 1.0000 0.1170 0.2434 0.2903 1.0000\n N N9 1.0000 0.1628 0.6020 0.4983 1.0000\n N N10 1.0000 0.3372 0.8980 0.9983 1.0000\n N N11 1.0000 0.6628 0.8980 0.5017 1.0000\n N N12 1.0000 0.8372 0.6020 0.0017 1.0000\n N N13 1.0000 0.8372 0.3980 0.5017 1.0000\n N N14 1.0000 0.6628 0.1020 0.0017 1.0000\n N N15 1.0000 0.3372 0.1020 0.4983 1.0000\n N N16 1.0000 0.1628 0.3980 0.9983 1.0000\n N N17 1.0000 0.4483 0.5804 0.6495 1.0000\n N N18 1.0000 0.0517 0.9196 0.1495 1.0000\n N N19 1.0000 0.9483 0.9196 0.3505 1.0000\n N N20 1.0000 0.5517 0.5804 0.8505 1.0000\n N N21 1.0000 0.5517 0.4196 0.3505 1.0000\n N N22 1.0000 0.9483 0.0804 0.8505 1.0000\n N N23 1.0000 0.0517 0.0804 0.6495 1.0000\n N N24 1.0000 0.4483 0.4196 0.1495 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca7SeN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.1308\n_cell_length_b 6.3898\n_cell_length_c 12.5240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca7SeN6\n_chemical_formula_sum 'Ca28 Se4 N24'\n_cell_volume 970.7823\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0604 0.7065 0.0012 1\n Ca Ca1 1 0.4396 0.7935 0.5012 1\n Ca Ca2 1 0.5604 0.7935 0.9988 1\n Ca Ca3 1 0.9396 0.7065 0.4988 1\n Ca Ca4 1 0.9396 0.2935 0.9988 1\n Ca Ca5 1 0.5604 0.2065 0.4988 1\n Ca Ca6 1 0.4396 0.2065 0.0012 1\n Ca Ca7 1 0.0604 0.2935 0.5012 1\n Ca Ca8 1 0.2204 0.8906 0.6537 1\n Ca Ca9 1 0.2796 0.6094 0.1537 1\n Ca Ca10 1 0.7204 0.6094 0.3463 1\n Ca Ca11 1 0.7796 0.8906 0.8463 1\n Ca Ca12 1 0.7796 0.1094 0.3463 1\n Ca Ca13 1 0.7204 0.3906 0.8463 1\n Ca Ca14 1 0.2796 0.3906 0.6537 1\n Ca Ca15 1 0.2204 0.1094 0.1537 1\n Ca Ca16 1 0.3041 0.6589 0.8867 1\n Ca Ca17 1 0.1959 0.8411 0.3867 1\n Ca Ca18 1 0.8041 0.8411 0.1133 1\n Ca Ca19 1 0.6959 0.6589 0.6133 1\n Ca Ca20 1 0.6959 0.3411 0.1133 1\n Ca Ca21 1 0.8041 0.1589 0.6133 1\n Ca Ca22 1 0.1959 0.1589 0.8867 1\n Ca Ca23 1 0.3041 0.3411 0.3867 1\n Ca Ca24 1 0.0000 0.5653 0.7500 1\n Ca Ca25 1 0.5000 0.9347 0.2500 1\n Ca Ca26 1 0.0000 0.4347 0.2500 1\n Ca Ca27 1 0.5000 0.0653 0.7500 1\n Se Se28 1 0.0000 0.0499 0.7500 1\n Se Se29 1 0.5000 0.4501 0.2500 1\n Se Se30 1 0.0000 0.9501 0.2500 1\n Se Se31 1 0.5000 0.5499 0.7500 1\n N N32 1 0.1405 0.8010 0.8335 1\n N N33 1 0.3595 0.6990 0.3335 1\n N N34 1 0.6405 0.6990 0.1665 1\n N N35 1 0.8595 0.8010 0.6665 1\n N N36 1 0.8595 0.1990 0.1665 1\n N N37 1 0.6405 0.3010 0.6665 1\n N N38 1 0.3595 0.3010 0.8335 1\n N N39 1 0.1405 0.1990 0.3335 1\n N N40 1 0.1319 0.6437 0.5372 1\n N N41 1 0.3681 0.8563 0.0372 1\n N N42 1 0.6319 0.8563 0.4628 1\n N N43 1 0.8681 0.6437 0.9628 1\n N N44 1 0.8681 0.3563 0.4628 1\n N N45 1 0.6319 0.1437 0.9628 1\n N N46 1 0.3681 0.1437 0.5372 1\n N N47 1 0.1319 0.3563 0.0372 1\n N N48 1 0.3938 0.7236 0.6966 1\n N N49 1 0.1062 0.7764 0.1966 1\n N N50 1 0.8938 0.7764 0.3034 1\n N N51 1 0.6062 0.7236 0.8034 1\n N N52 1 0.6062 0.2764 0.3034 1\n N N53 1 0.8938 0.2236 0.8034 1\n N N54 1 0.1062 0.2236 0.6966 1\n N N55 1 0.3938 0.2764 0.1966 1\n", + "output": "data_image0\n_chemical_formula_structural Ca27Se4N24\n_chemical_formula_sum \"Ca27 Se4 N24\"\n_cell_length_a 12.1308\n_cell_length_b 6.3898\n_cell_length_c 12.5240\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0604 0.7065 0.0012 1.0000\n Ca Ca2 1.0000 0.4396 0.7935 0.5012 1.0000\n Ca Ca3 1.0000 0.9396 0.7065 0.4988 1.0000\n Ca Ca4 1.0000 0.9396 0.2935 0.9988 1.0000\n Ca Ca5 1.0000 0.5604 0.2065 0.4988 1.0000\n Ca Ca6 1.0000 0.4396 0.2065 0.0012 1.0000\n Ca Ca7 1.0000 0.0604 0.2935 0.5012 1.0000\n Ca Ca8 1.0000 0.2204 0.8906 0.6537 1.0000\n Ca Ca9 1.0000 0.2796 0.6094 0.1537 1.0000\n Ca Ca10 1.0000 0.7204 0.6094 0.3463 1.0000\n Ca Ca11 1.0000 0.7796 0.8906 0.8463 1.0000\n Ca Ca12 1.0000 0.7796 0.1094 0.3463 1.0000\n Ca Ca13 1.0000 0.7204 0.3906 0.8463 1.0000\n Ca Ca14 1.0000 0.2796 0.3906 0.6537 1.0000\n Ca Ca15 1.0000 0.2204 0.1094 0.1537 1.0000\n Ca Ca16 1.0000 0.3041 0.6589 0.8867 1.0000\n Ca Ca17 1.0000 0.1959 0.8411 0.3867 1.0000\n Ca Ca18 1.0000 0.8041 0.8411 0.1133 1.0000\n Ca Ca19 1.0000 0.6959 0.6589 0.6133 1.0000\n Ca Ca20 1.0000 0.6959 0.3411 0.1133 1.0000\n Ca Ca21 1.0000 0.8041 0.1589 0.6133 1.0000\n Ca Ca22 1.0000 0.1959 0.1589 0.8867 1.0000\n Ca Ca23 1.0000 0.3041 0.3411 0.3867 1.0000\n Ca Ca24 1.0000 0.0000 0.5653 0.7500 1.0000\n Ca Ca25 1.0000 0.5000 0.9347 0.2500 1.0000\n Ca Ca26 1.0000 0.0000 0.4347 0.2500 1.0000\n Ca Ca27 1.0000 0.5000 0.0653 0.7500 1.0000\n Se Se1 1.0000 0.0000 0.0499 0.7500 1.0000\n Se Se2 1.0000 0.5000 0.4501 0.2500 1.0000\n Se Se3 1.0000 0.0000 0.9501 0.2500 1.0000\n Se Se4 1.0000 0.5000 0.5499 0.7500 1.0000\n N N1 1.0000 0.1405 0.8010 0.8335 1.0000\n N N2 1.0000 0.3595 0.6990 0.3335 1.0000\n N N3 1.0000 0.6405 0.6990 0.1665 1.0000\n N N4 1.0000 0.8595 0.8010 0.6665 1.0000\n N N5 1.0000 0.8595 0.1990 0.1665 1.0000\n N N6 1.0000 0.6405 0.3010 0.6665 1.0000\n N N7 1.0000 0.3595 0.3010 0.8335 1.0000\n N N8 1.0000 0.1405 0.1990 0.3335 1.0000\n N N9 1.0000 0.1319 0.6437 0.5372 1.0000\n N N10 1.0000 0.3681 0.8563 0.0372 1.0000\n N N11 1.0000 0.6319 0.8563 0.4628 1.0000\n N N12 1.0000 0.8681 0.6437 0.9628 1.0000\n N N13 1.0000 0.8681 0.3563 0.4628 1.0000\n N N14 1.0000 0.6319 0.1437 0.9628 1.0000\n N N15 1.0000 0.3681 0.1437 0.5372 1.0000\n N N16 1.0000 0.1319 0.3563 0.0372 1.0000\n N N17 1.0000 0.3938 0.7236 0.6966 1.0000\n N N18 1.0000 0.1062 0.7764 0.1966 1.0000\n N N19 1.0000 0.8938 0.7764 0.3034 1.0000\n N N20 1.0000 0.6062 0.7236 0.8034 1.0000\n N N21 1.0000 0.6062 0.2764 0.3034 1.0000\n N N22 1.0000 0.8938 0.2236 0.8034 1.0000\n N N23 1.0000 0.1062 0.2236 0.6966 1.0000\n N N24 1.0000 0.3938 0.2764 0.1966 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba4CoN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3335\n_cell_length_b 6.8012\n_cell_length_c 9.7034\n_cell_angle_alpha 74.5536\n_cell_angle_beta 67.9126\n_cell_angle_gamma 68.4333\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4CoN4\n_chemical_formula_sum 'Ba8 Co2 N8'\n_cell_volume 412.4224\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.8111 0.6073 0.1574 1\n Ba Ba1 1 0.1889 0.3927 0.8426 1\n Ba Ba2 1 0.6793 0.1734 0.0306 1\n Ba Ba3 1 0.3207 0.8266 0.9694 1\n Ba Ba4 1 0.7725 0.4360 0.6503 1\n Ba Ba5 1 0.2275 0.5640 0.3497 1\n Ba Ba6 1 0.2435 0.9403 0.5503 1\n Ba Ba7 1 0.7565 0.0597 0.4497 1\n Co Co8 1 0.8167 0.8157 0.7856 1\n Co Co9 1 0.1833 0.1843 0.2144 1\n N N10 1 0.9748 0.7281 0.6023 1\n N N11 1 0.0252 0.2719 0.3977 1\n N N12 1 0.9911 0.8455 0.8633 1\n N N13 1 0.0089 0.1545 0.1367 1\n N N14 1 0.7432 0.5804 0.9005 1\n N N15 1 0.2568 0.4196 0.0995 1\n N N16 1 0.3899 0.9486 0.2318 1\n N N17 1 0.6101 0.0514 0.7682 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Co2N7\n_chemical_formula_sum \"Ba8 Co2 N7\"\n_cell_length_a 7.3335\n_cell_length_b 6.8012\n_cell_length_c 9.7034\n_cell_angle_alpha 74.5536\n_cell_angle_beta 67.9126\n_cell_angle_gamma 68.4333\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.8111 0.6073 0.1574 1.0000\n Ba Ba2 1.0000 0.1889 0.3927 0.8426 1.0000\n Ba Ba3 1.0000 0.6793 0.1734 0.0306 1.0000\n Ba Ba4 1.0000 0.3207 0.8266 0.9694 1.0000\n Ba Ba5 1.0000 0.7725 0.4360 0.6503 1.0000\n Ba Ba6 1.0000 0.2275 0.5640 0.3497 1.0000\n Ba Ba7 1.0000 0.2435 0.9403 0.5503 1.0000\n Ba Ba8 1.0000 0.7565 0.0597 0.4497 1.0000\n Co Co1 1.0000 0.8167 0.8157 0.7856 1.0000\n Co Co2 1.0000 0.1833 0.1843 0.2144 1.0000\n N N1 1.0000 0.9748 0.7281 0.6023 1.0000\n N N2 1.0000 0.0252 0.2719 0.3977 1.0000\n N N3 1.0000 0.9911 0.8455 0.8633 1.0000\n N N4 1.0000 0.0089 0.1545 0.1367 1.0000\n N N5 1.0000 0.2568 0.4196 0.0995 1.0000\n N N6 1.0000 0.3899 0.9486 0.2318 1.0000\n N N7 1.0000 0.6101 0.0514 0.7682 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca3(TaN2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1549\n_cell_length_b 10.3337\n_cell_length_c 9.3864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3(TaN2)2\n_chemical_formula_sum 'Ca12 Ta8 N16'\n_cell_volume 597.0017\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6163 0.1533 0.4257 1\n Ca Ca1 1 0.8837 0.8467 0.4257 1\n Ca Ca2 1 0.6163 0.3467 0.0743 1\n Ca Ca3 1 0.8837 0.6533 0.0743 1\n Ca Ca4 1 0.3837 0.8467 0.5743 1\n Ca Ca5 1 0.1163 0.1533 0.5743 1\n Ca Ca6 1 0.3837 0.6533 0.9257 1\n Ca Ca7 1 0.1163 0.3467 0.9257 1\n Ca Ca8 1 0.7500 0.5000 0.3912 1\n Ca Ca9 1 0.7500 0.0000 0.1088 1\n Ca Ca10 1 0.2500 0.5000 0.6088 1\n Ca Ca11 1 0.2500 0.0000 0.8912 1\n Ta Ta12 1 0.7500 0.5000 0.7272 1\n Ta Ta13 1 0.7500 0.0000 0.7728 1\n Ta Ta14 1 0.2500 0.5000 0.2728 1\n Ta Ta15 1 0.2500 0.0000 0.2272 1\n Ta Ta16 1 0.5748 0.2500 0.7500 1\n Ta Ta17 1 0.9252 0.7500 0.7500 1\n Ta Ta18 1 0.4252 0.7500 0.2500 1\n Ta Ta19 1 0.0748 0.2500 0.2500 1\n N N20 1 0.7670 0.3401 0.6042 1\n N N21 1 0.7330 0.6599 0.6042 1\n N N22 1 0.7670 0.1599 0.8958 1\n N N23 1 0.7330 0.8401 0.8958 1\n N N24 1 0.2330 0.6599 0.3958 1\n N N25 1 0.2670 0.3401 0.3958 1\n N N26 1 0.2330 0.8401 0.1042 1\n N N27 1 0.2670 0.1599 0.1042 1\n N N28 1 0.4866 0.4329 0.8361 1\n N N29 1 0.0134 0.5671 0.8361 1\n N N30 1 0.4866 0.0671 0.6639 1\n N N31 1 0.0134 0.9329 0.6639 1\n N N32 1 0.5134 0.5671 0.1639 1\n N N33 1 0.9866 0.4329 0.1639 1\n N N34 1 0.5134 0.9329 0.3361 1\n N N35 1 0.9866 0.0671 0.3361 1\n", + "output": "data_image0\n_chemical_formula_structural Ca12Ta7N16\n_chemical_formula_sum \"Ca12 Ta7 N16\"\n_cell_length_a 6.1549\n_cell_length_b 10.3337\n_cell_length_c 9.3864\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6163 0.1533 0.4257 1.0000\n Ca Ca2 1.0000 0.8837 0.8467 0.4257 1.0000\n Ca Ca3 1.0000 0.6163 0.3467 0.0743 1.0000\n Ca Ca4 1.0000 0.8837 0.6533 0.0743 1.0000\n Ca Ca5 1.0000 0.3837 0.8467 0.5743 1.0000\n Ca Ca6 1.0000 0.1163 0.1533 0.5743 1.0000\n Ca Ca7 1.0000 0.3837 0.6533 0.9257 1.0000\n Ca Ca8 1.0000 0.1163 0.3467 0.9257 1.0000\n Ca Ca9 1.0000 0.7500 0.5000 0.3912 1.0000\n Ca Ca10 1.0000 0.7500 0.0000 0.1088 1.0000\n Ca Ca11 1.0000 0.2500 0.5000 0.6088 1.0000\n Ca Ca12 1.0000 0.2500 0.0000 0.8912 1.0000\n Ta Ta1 1.0000 0.7500 0.5000 0.7272 1.0000\n Ta Ta2 1.0000 0.7500 0.0000 0.7728 1.0000\n Ta Ta3 1.0000 0.2500 0.5000 0.2728 1.0000\n Ta Ta4 1.0000 0.5748 0.2500 0.7500 1.0000\n Ta Ta5 1.0000 0.9252 0.7500 0.7500 1.0000\n Ta Ta6 1.0000 0.4252 0.7500 0.2500 1.0000\n Ta Ta7 1.0000 0.0748 0.2500 0.2500 1.0000\n N N1 1.0000 0.7670 0.3401 0.6042 1.0000\n N N2 1.0000 0.7330 0.6599 0.6042 1.0000\n N N3 1.0000 0.7670 0.1599 0.8958 1.0000\n N N4 1.0000 0.7330 0.8401 0.8958 1.0000\n N N5 1.0000 0.2330 0.6599 0.3958 1.0000\n N N6 1.0000 0.2670 0.3401 0.3958 1.0000\n N N7 1.0000 0.2330 0.8401 0.1042 1.0000\n N N8 1.0000 0.2670 0.1599 0.1042 1.0000\n N N9 1.0000 0.4866 0.4329 0.8361 1.0000\n N N10 1.0000 0.0134 0.5671 0.8361 1.0000\n N N11 1.0000 0.4866 0.0671 0.6639 1.0000\n N N12 1.0000 0.0134 0.9329 0.6639 1.0000\n N N13 1.0000 0.5134 0.5671 0.1639 1.0000\n N N14 1.0000 0.9866 0.4329 0.1639 1.0000\n N N15 1.0000 0.5134 0.9329 0.3361 1.0000\n N N16 1.0000 0.9866 0.0671 0.3361 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cu9As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9906\n_cell_length_b 8.9906\n_cell_length_c 8.9906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu9As4\n_chemical_formula_sum 'Cu36 As16'\n_cell_volume 726.7095\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.3290 0.6710 0.6710 1\n Cu Cu1 1 0.6436 0.0000 0.0000 1\n Cu Cu2 1 0.0000 0.0000 0.3564 1\n Cu Cu3 1 0.0000 0.0000 0.6436 1\n Cu Cu4 1 0.0000 0.6436 0.0000 1\n Cu Cu5 1 0.0000 0.3564 0.0000 1\n Cu Cu6 1 0.8535 0.5000 0.5000 1\n Cu Cu7 1 0.1465 0.5000 0.5000 1\n Cu Cu8 1 0.5000 0.5000 0.8535 1\n Cu Cu9 1 0.5000 0.5000 0.1465 1\n Cu Cu10 1 0.3564 0.0000 0.0000 1\n Cu Cu11 1 0.5000 0.8535 0.5000 1\n Cu Cu12 1 0.3202 0.3202 0.0278 1\n Cu Cu13 1 0.6798 0.0278 0.6798 1\n Cu Cu14 1 0.6798 0.9722 0.3202 1\n Cu Cu15 1 0.9722 0.6798 0.3202 1\n Cu Cu16 1 0.0278 0.6798 0.6798 1\n Cu Cu17 1 0.3202 0.6798 0.9722 1\n Cu Cu18 1 0.6798 0.3202 0.9722 1\n Cu Cu19 1 0.0278 0.3202 0.3202 1\n Cu Cu20 1 0.3202 0.0278 0.3202 1\n Cu Cu21 1 0.9722 0.3202 0.6798 1\n Cu Cu22 1 0.3202 0.9722 0.6798 1\n Cu Cu23 1 0.6798 0.6798 0.0278 1\n Cu Cu24 1 0.6710 0.6710 0.3290 1\n Cu Cu25 1 0.6710 0.3290 0.6710 1\n Cu Cu26 1 0.3290 0.3290 0.3290 1\n Cu Cu27 1 0.8304 0.1696 0.1696 1\n Cu Cu28 1 0.1696 0.1696 0.8304 1\n Cu Cu29 1 0.1696 0.8304 0.1696 1\n Cu Cu30 1 0.8304 0.8304 0.8304 1\n Cu Cu31 1 0.6021 0.3979 0.3979 1\n Cu Cu32 1 0.3979 0.3979 0.6021 1\n Cu Cu33 1 0.3979 0.6021 0.3979 1\n Cu Cu34 1 0.6021 0.6021 0.6021 1\n Cu Cu35 1 0.5000 0.1465 0.5000 1\n As As36 1 0.1274 0.1274 0.1274 1\n As As37 1 0.8726 0.1274 0.8726 1\n As As38 1 0.8726 0.8726 0.1274 1\n As As39 1 0.1274 0.8726 0.8726 1\n As As40 1 0.8062 0.4673 0.1938 1\n As As41 1 0.4673 0.8062 0.1938 1\n As As42 1 0.8062 0.5327 0.8062 1\n As As43 1 0.5327 0.8062 0.8062 1\n As As44 1 0.1938 0.8062 0.4673 1\n As As45 1 0.8062 0.1938 0.4673 1\n As As46 1 0.5327 0.1938 0.1938 1\n As As47 1 0.4673 0.1938 0.8062 1\n As As48 1 0.1938 0.4673 0.8062 1\n As As49 1 0.1938 0.5327 0.1938 1\n As As50 1 0.8062 0.8062 0.5327 1\n As As51 1 0.1938 0.1938 0.5327 1\n", + "output": "data_image0\n_chemical_formula_structural Cu35As16\n_chemical_formula_sum \"Cu35 As16\"\n_cell_length_a 8.9906\n_cell_length_b 8.9906\n_cell_length_c 8.9906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.3290 0.6710 0.6710 1.0000\n Cu Cu2 1.0000 0.6436 0.0000 0.0000 1.0000\n Cu Cu3 1.0000 0.0000 0.0000 0.3564 1.0000\n Cu Cu4 1.0000 0.0000 0.0000 0.6436 1.0000\n Cu Cu5 1.0000 0.0000 0.6436 0.0000 1.0000\n Cu Cu6 1.0000 0.0000 0.3564 0.0000 1.0000\n Cu Cu7 1.0000 0.8535 0.5000 0.5000 1.0000\n Cu Cu8 1.0000 0.5000 0.5000 0.8535 1.0000\n Cu Cu9 1.0000 0.5000 0.5000 0.1465 1.0000\n Cu Cu10 1.0000 0.3564 0.0000 0.0000 1.0000\n Cu Cu11 1.0000 0.5000 0.8535 0.5000 1.0000\n Cu Cu12 1.0000 0.3202 0.3202 0.0278 1.0000\n Cu Cu13 1.0000 0.6798 0.0278 0.6798 1.0000\n Cu Cu14 1.0000 0.6798 0.9722 0.3202 1.0000\n Cu Cu15 1.0000 0.9722 0.6798 0.3202 1.0000\n Cu Cu16 1.0000 0.0278 0.6798 0.6798 1.0000\n Cu Cu17 1.0000 0.3202 0.6798 0.9722 1.0000\n Cu Cu18 1.0000 0.6798 0.3202 0.9722 1.0000\n Cu Cu19 1.0000 0.0278 0.3202 0.3202 1.0000\n Cu Cu20 1.0000 0.3202 0.0278 0.3202 1.0000\n Cu Cu21 1.0000 0.9722 0.3202 0.6798 1.0000\n Cu Cu22 1.0000 0.3202 0.9722 0.6798 1.0000\n Cu Cu23 1.0000 0.6798 0.6798 0.0278 1.0000\n Cu Cu24 1.0000 0.6710 0.6710 0.3290 1.0000\n Cu Cu25 1.0000 0.6710 0.3290 0.6710 1.0000\n Cu Cu26 1.0000 0.3290 0.3290 0.3290 1.0000\n Cu Cu27 1.0000 0.8304 0.1696 0.1696 1.0000\n Cu Cu28 1.0000 0.1696 0.1696 0.8304 1.0000\n Cu Cu29 1.0000 0.1696 0.8304 0.1696 1.0000\n Cu Cu30 1.0000 0.8304 0.8304 0.8304 1.0000\n Cu Cu31 1.0000 0.6021 0.3979 0.3979 1.0000\n Cu Cu32 1.0000 0.3979 0.3979 0.6021 1.0000\n Cu Cu33 1.0000 0.3979 0.6021 0.3979 1.0000\n Cu Cu34 1.0000 0.6021 0.6021 0.6021 1.0000\n Cu Cu35 1.0000 0.5000 0.1465 0.5000 1.0000\n As As1 1.0000 0.1274 0.1274 0.1274 1.0000\n As As2 1.0000 0.8726 0.1274 0.8726 1.0000\n As As3 1.0000 0.8726 0.8726 0.1274 1.0000\n As As4 1.0000 0.1274 0.8726 0.8726 1.0000\n As As5 1.0000 0.8062 0.4673 0.1938 1.0000\n As As6 1.0000 0.4673 0.8062 0.1938 1.0000\n As As7 1.0000 0.8062 0.5327 0.8062 1.0000\n As As8 1.0000 0.5327 0.8062 0.8062 1.0000\n As As9 1.0000 0.1938 0.8062 0.4673 1.0000\n As As10 1.0000 0.8062 0.1938 0.4673 1.0000\n As As11 1.0000 0.5327 0.1938 0.1938 1.0000\n As As12 1.0000 0.4673 0.1938 0.8062 1.0000\n As As13 1.0000 0.1938 0.4673 0.8062 1.0000\n As As14 1.0000 0.1938 0.5327 0.1938 1.0000\n As As15 1.0000 0.8062 0.8062 0.5327 1.0000\n As As16 1.0000 0.1938 0.1938 0.5327 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_VZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6025\n_cell_length_b 6.4222\n_cell_length_c 5.2475\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VZnN2\n_chemical_formula_sum 'V4 Zn4 N8'\n_cell_volume 188.8074\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5758 0.3761 0.9976 1\n V V1 1 0.4242 0.6239 0.4976 1\n V V2 1 0.9242 0.8761 0.4976 1\n V V3 1 0.0758 0.1239 0.9976 1\n Zn Zn4 1 0.5843 0.8772 0.0015 1\n Zn Zn5 1 0.4157 0.1228 0.5015 1\n Zn Zn6 1 0.9157 0.3772 0.5015 1\n Zn Zn7 1 0.0843 0.6228 0.0015 1\n N N8 1 0.5726 0.3874 0.3563 1\n N N9 1 0.4274 0.6126 0.8563 1\n N N10 1 0.9274 0.8874 0.8563 1\n N N11 1 0.0726 0.1126 0.3563 1\n N N12 1 0.6021 0.8607 0.3946 1\n N N13 1 0.3979 0.1393 0.8946 1\n N N14 1 0.8979 0.3607 0.8946 1\n N N15 1 0.1021 0.6393 0.3946 1\n", + "output": "data_image0\n_chemical_formula_structural V4Zn4N7\n_chemical_formula_sum \"V4 Zn4 N7\"\n_cell_length_a 5.6025\n_cell_length_b 6.4222\n_cell_length_c 5.2475\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5758 0.3761 0.9976 1.0000\n V V2 1.0000 0.4242 0.6239 0.4976 1.0000\n V V3 1.0000 0.9242 0.8761 0.4976 1.0000\n V V4 1.0000 0.0758 0.1239 0.9976 1.0000\n Zn Zn1 1.0000 0.5843 0.8772 0.0015 1.0000\n Zn Zn2 1.0000 0.4157 0.1228 0.5015 1.0000\n Zn Zn3 1.0000 0.9157 0.3772 0.5015 1.0000\n Zn Zn4 1.0000 0.0843 0.6228 0.0015 1.0000\n N N1 1.0000 0.5726 0.3874 0.3563 1.0000\n N N2 1.0000 0.9274 0.8874 0.8563 1.0000\n N N3 1.0000 0.0726 0.1126 0.3563 1.0000\n N N4 1.0000 0.6021 0.8607 0.3946 1.0000\n N N5 1.0000 0.3979 0.1393 0.8946 1.0000\n N N6 1.0000 0.8979 0.3607 0.8946 1.0000\n N N7 1.0000 0.1021 0.6393 0.3946 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_DyMg2Mn3S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4836\n_cell_length_b 7.4898\n_cell_length_c 7.4915\n_cell_angle_alpha 59.1886\n_cell_angle_beta 59.1828\n_cell_angle_gamma 59.1884\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyMg2Mn3S8\n_chemical_formula_sum 'Dy1 Mg2 Mn3 S8'\n_cell_volume 291.4138\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.8744 0.8745 0.8745 1\n Mg Mg2 1 0.1256 0.1255 0.1255 1\n Mn Mn3 1 0.5000 0.5000 1.0000 1\n Mn Mn4 1 1.0000 0.5001 0.5000 1\n Mn Mn5 1 0.5001 1.0000 0.5000 1\n S S6 1 0.7402 0.7402 0.7401 1\n S S7 1 0.2456 0.2454 0.7199 1\n S S8 1 0.2455 0.7199 0.2454 1\n S S9 1 0.7198 0.2455 0.2455 1\n S S10 1 0.7544 0.2801 0.7546 1\n S S11 1 0.2802 0.7545 0.7545 1\n S S12 1 0.2598 0.2598 0.2599 1\n S S13 1 0.7544 0.7546 0.2801 1\n", + "output": "data_image0\n_chemical_formula_structural DyMg2Mn3S7\n_chemical_formula_sum \"Dy1 Mg2 Mn3 S7\"\n_cell_length_a 7.4836\n_cell_length_b 7.4898\n_cell_length_c 7.4915\n_cell_angle_alpha 59.1886\n_cell_angle_beta 59.1828\n_cell_angle_gamma 59.1884\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8744 0.8745 0.8745 1.0000\n Mg Mg2 1.0000 0.1256 0.1255 0.1255 1.0000\n Mn Mn1 1.0000 0.5000 0.5000 1.0000 1.0000\n Mn Mn2 1.0000 1.0000 0.5001 0.5000 1.0000\n Mn Mn3 1.0000 0.5001 1.0000 0.5000 1.0000\n S S1 1.0000 0.2456 0.2454 0.7199 1.0000\n S S2 1.0000 0.2455 0.7199 0.2454 1.0000\n S S3 1.0000 0.7198 0.2455 0.2455 1.0000\n S S4 1.0000 0.7544 0.2801 0.7546 1.0000\n S S5 1.0000 0.2802 0.7545 0.7545 1.0000\n S S6 1.0000 0.2598 0.2598 0.2599 1.0000\n S S7 1.0000 0.7544 0.7546 0.2801 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr3(TiN2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3163\n_cell_length_b 8.8815\n_cell_length_c 5.7966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 92.3546\n_cell_angle_gamma 127.3707\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(TiN2)2\n_chemical_formula_sum 'Sr6 Ti4 N8'\n_cell_volume 298.9422\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2317 0.9827 0.0478 1\n Sr Sr1 1 0.7683 0.7511 0.4522 1\n Sr Sr2 1 0.7683 0.0173 0.9522 1\n Sr Sr3 1 0.2317 0.2489 0.5478 1\n Sr Sr4 1 0.0000 0.6049 0.7500 1\n Sr Sr5 1 0.0000 0.3951 0.2500 1\n Ti Ti6 1 0.5939 0.1792 0.5834 1\n Ti Ti7 1 0.4061 0.5853 0.9166 1\n Ti Ti8 1 0.4061 0.8208 0.4166 1\n Ti Ti9 1 0.5939 0.4147 0.0834 1\n N N10 1 0.2685 0.9553 0.5269 1\n N N11 1 0.7315 0.6869 0.9731 1\n N N12 1 0.7315 0.0447 0.4731 1\n N N13 1 0.2685 0.3131 0.0269 1\n N N14 1 0.6620 0.2647 0.9095 1\n N N15 1 0.3380 0.6027 0.5905 1\n N N16 1 0.3380 0.7353 0.0905 1\n N N17 1 0.6620 0.3973 0.4095 1\n", + "output": "data_image0\n_chemical_formula_structural Sr5Ti4N8\n_chemical_formula_sum \"Sr5 Ti4 N8\"\n_cell_length_a 7.3163\n_cell_length_b 8.8815\n_cell_length_c 5.7966\n_cell_angle_alpha 90.0000\n_cell_angle_beta 92.3546\n_cell_angle_gamma 127.3707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7683 0.7511 0.4522 1.0000\n Sr Sr2 1.0000 0.7683 0.0173 0.9522 1.0000\n Sr Sr3 1.0000 0.2317 0.2489 0.5478 1.0000\n Sr Sr4 1.0000 1.0000 0.6049 0.7500 1.0000\n Sr Sr5 1.0000 0.0000 0.3951 0.2500 1.0000\n Ti Ti1 1.0000 0.5939 0.1792 0.5834 1.0000\n Ti Ti2 1.0000 0.4061 0.5853 0.9166 1.0000\n Ti Ti3 1.0000 0.4061 0.8208 0.4166 1.0000\n Ti Ti4 1.0000 0.5939 0.4147 0.0834 1.0000\n N N1 1.0000 0.2685 0.9553 0.5269 1.0000\n N N2 1.0000 0.7315 0.6869 0.9731 1.0000\n N N3 1.0000 0.7315 0.0447 0.4731 1.0000\n N N4 1.0000 0.2685 0.3131 0.0269 1.0000\n N N5 1.0000 0.6620 0.2647 0.9095 1.0000\n N N6 1.0000 0.3380 0.6027 0.5905 1.0000\n N N7 1.0000 0.3380 0.7353 0.0905 1.0000\n N N8 1.0000 0.6620 0.3973 0.4095 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YMg2V3S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4965\n_cell_length_b 7.4727\n_cell_length_c 7.4781\n_cell_angle_alpha 59.1466\n_cell_angle_beta 59.1074\n_cell_angle_gamma 59.0152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg2V3S8\n_chemical_formula_sum 'Y1 Mg2 V3 S8'\n_cell_volume 290.0689\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.8736 0.8738 0.8739 1\n Mg Mg2 1 0.1264 0.1262 0.1261 1\n V V3 1 0.5001 0.5000 0.9999 1\n V V4 1 0.9999 0.4999 0.5001 1\n V V5 1 0.5000 0.0001 0.5000 1\n S S6 1 0.7378 0.7401 0.7373 1\n S S7 1 0.2447 0.2451 0.7230 1\n S S8 1 0.2463 0.7229 0.2456 1\n S S9 1 0.7228 0.2455 0.2446 1\n S S10 1 0.7537 0.2771 0.7544 1\n S S11 1 0.2772 0.7545 0.7554 1\n S S12 1 0.2622 0.2600 0.2626 1\n S S13 1 0.7553 0.7550 0.2771 1\n", + "output": "data_image0\n_chemical_formula_structural YMg2V3S7\n_chemical_formula_sum \"Y1 Mg2 V3 S7\"\n_cell_length_a 7.4965\n_cell_length_b 7.4727\n_cell_length_c 7.4781\n_cell_angle_alpha 59.1466\n_cell_angle_beta 59.1074\n_cell_angle_gamma 59.0152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8736 0.8738 0.8739 1.0000\n Mg Mg2 1.0000 0.1264 0.1262 0.1261 1.0000\n V V1 1.0000 0.5001 0.5000 0.9999 1.0000\n V V2 1.0000 0.9999 0.4999 0.5001 1.0000\n V V3 1.0000 0.5000 0.0001 0.5000 1.0000\n S S1 1.0000 0.2447 0.2451 0.7230 1.0000\n S S2 1.0000 0.2463 0.7229 0.2456 1.0000\n S S3 1.0000 0.7228 0.2455 0.2446 1.0000\n S S4 1.0000 0.7537 0.2771 0.7544 1.0000\n S S5 1.0000 0.2772 0.7545 0.7554 1.0000\n S S6 1.0000 0.2622 0.2600 0.2626 1.0000\n S S7 1.0000 0.7553 0.7550 0.2771 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_In7SiN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6043\n_cell_length_b 7.4417\n_cell_length_c 12.2057\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In7SiN6\n_chemical_formula_sum 'In28 Si4 N24'\n_cell_volume 963.2014\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0243 0.7681 0.9801 1\n In In1 1 0.4757 0.7319 0.4801 1\n In In2 1 0.5243 0.7319 0.0199 1\n In In3 1 0.9757 0.7681 0.5199 1\n In In4 1 0.9757 0.2319 0.0199 1\n In In5 1 0.5243 0.2681 0.5199 1\n In In6 1 0.4757 0.2681 0.9801 1\n In In7 1 0.0243 0.2319 0.4801 1\n In In8 1 0.2220 0.6449 0.5876 1\n In In9 1 0.2780 0.8551 0.0876 1\n In In10 1 0.7220 0.8551 0.4124 1\n In In11 1 0.7780 0.6449 0.9124 1\n In In12 1 0.7780 0.3551 0.4124 1\n In In13 1 0.7220 0.1449 0.9124 1\n In In14 1 0.2780 0.1449 0.5876 1\n In In15 1 0.2220 0.3551 0.0876 1\n In In16 1 0.2184 0.5620 0.8309 1\n In In17 1 0.2816 0.9380 0.3309 1\n In In18 1 0.7184 0.9380 0.1691 1\n In In19 1 0.7816 0.5620 0.6691 1\n In In20 1 0.7816 0.4380 0.1691 1\n In In21 1 0.7184 0.0620 0.6691 1\n In In22 1 0.2816 0.0620 0.8309 1\n In In23 1 0.2184 0.4380 0.3309 1\n In In24 1 0.0000 0.3703 0.7500 1\n In In25 1 0.5000 0.1297 0.2500 1\n In In26 1 0.0000 0.6297 0.2500 1\n In In27 1 0.5000 0.8703 0.7500 1\n Si Si28 1 0.0000 0.9800 0.7500 1\n Si Si29 1 0.5000 0.5200 0.2500 1\n Si Si30 1 0.0000 0.0200 0.2500 1\n Si Si31 1 0.5000 0.4800 0.7500 1\n N N32 1 0.1185 0.8683 0.8240 1\n N N33 1 0.3815 0.6317 0.3240 1\n N N34 1 0.6185 0.6317 0.1760 1\n N N35 1 0.8815 0.8683 0.6760 1\n N N36 1 0.8815 0.1317 0.1760 1\n N N37 1 0.6185 0.3683 0.6760 1\n N N38 1 0.3815 0.3683 0.8240 1\n N N39 1 0.1185 0.1317 0.3240 1\n N N40 1 0.2015 0.3882 0.5032 1\n N N41 1 0.2985 0.1118 0.0032 1\n N N42 1 0.7015 0.1118 0.4968 1\n N N43 1 0.7985 0.3882 0.9968 1\n N N44 1 0.7985 0.6118 0.4968 1\n N N45 1 0.7015 0.8882 0.9968 1\n N N46 1 0.2985 0.8882 0.5032 1\n N N47 1 0.2015 0.6118 0.0032 1\n N N48 1 0.4243 0.6293 0.6532 1\n N N49 1 0.0757 0.8707 0.1532 1\n N N50 1 0.9243 0.8707 0.3468 1\n N N51 1 0.5757 0.6293 0.8468 1\n N N52 1 0.5757 0.3707 0.3468 1\n N N53 1 0.9243 0.1293 0.8468 1\n N N54 1 0.0757 0.1293 0.6532 1\n N N55 1 0.4243 0.3707 0.1532 1\n", + "output": "data_image0\n_chemical_formula_structural In27Si4N24\n_chemical_formula_sum \"In27 Si4 N24\"\n_cell_length_a 10.6043\n_cell_length_b 7.4417\n_cell_length_c 12.2057\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.4757 0.7319 0.4801 1.0000\n In In2 1.0000 0.5243 0.7319 0.0199 1.0000\n In In3 1.0000 0.9757 0.7681 0.5199 1.0000\n In In4 1.0000 0.9757 0.2319 0.0199 1.0000\n In In5 1.0000 0.5243 0.2681 0.5199 1.0000\n In In6 1.0000 0.4757 0.2681 0.9801 1.0000\n In In7 1.0000 0.0243 0.2319 0.4801 1.0000\n In In8 1.0000 0.2220 0.6449 0.5876 1.0000\n In In9 1.0000 0.2780 0.8551 0.0876 1.0000\n In In10 1.0000 0.7220 0.8551 0.4124 1.0000\n In In11 1.0000 0.7780 0.6449 0.9124 1.0000\n In In12 1.0000 0.7780 0.3551 0.4124 1.0000\n In In13 1.0000 0.7220 0.1449 0.9124 1.0000\n In In14 1.0000 0.2780 0.1449 0.5876 1.0000\n In In15 1.0000 0.2220 0.3551 0.0876 1.0000\n In In16 1.0000 0.2184 0.5620 0.8309 1.0000\n In In17 1.0000 0.2816 0.9380 0.3309 1.0000\n In In18 1.0000 0.7184 0.9380 0.1691 1.0000\n In In19 1.0000 0.7816 0.5620 0.6691 1.0000\n In In20 1.0000 0.7816 0.4380 0.1691 1.0000\n In In21 1.0000 0.7184 0.0620 0.6691 1.0000\n In In22 1.0000 0.2816 0.0620 0.8309 1.0000\n In In23 1.0000 0.2184 0.4380 0.3309 1.0000\n In In24 1.0000 0.0000 0.3703 0.7500 1.0000\n In In25 1.0000 0.5000 0.1297 0.2500 1.0000\n In In26 1.0000 0.0000 0.6297 0.2500 1.0000\n In In27 1.0000 0.5000 0.8703 0.7500 1.0000\n Si Si1 1.0000 0.0000 0.9800 0.7500 1.0000\n Si Si2 1.0000 0.5000 0.5200 0.2500 1.0000\n Si Si3 1.0000 0.0000 0.0200 0.2500 1.0000\n Si Si4 1.0000 0.5000 0.4800 0.7500 1.0000\n N N1 1.0000 0.1185 0.8683 0.8240 1.0000\n N N2 1.0000 0.3815 0.6317 0.3240 1.0000\n N N3 1.0000 0.6185 0.6317 0.1760 1.0000\n N N4 1.0000 0.8815 0.8683 0.6760 1.0000\n N N5 1.0000 0.8815 0.1317 0.1760 1.0000\n N N6 1.0000 0.6185 0.3683 0.6760 1.0000\n N N7 1.0000 0.3815 0.3683 0.8240 1.0000\n N N8 1.0000 0.1185 0.1317 0.3240 1.0000\n N N9 1.0000 0.2015 0.3882 0.5032 1.0000\n N N10 1.0000 0.2985 0.1118 0.0032 1.0000\n N N11 1.0000 0.7015 0.1118 0.4968 1.0000\n N N12 1.0000 0.7985 0.3882 0.9968 1.0000\n N N13 1.0000 0.7985 0.6118 0.4968 1.0000\n N N14 1.0000 0.7015 0.8882 0.9968 1.0000\n N N15 1.0000 0.2985 0.8882 0.5032 1.0000\n N N16 1.0000 0.2015 0.6118 0.0032 1.0000\n N N17 1.0000 0.4243 0.6293 0.6532 1.0000\n N N18 1.0000 0.0757 0.8707 0.1532 1.0000\n N N19 1.0000 0.9243 0.8707 0.3468 1.0000\n N N20 1.0000 0.5757 0.6293 0.8468 1.0000\n N N21 1.0000 0.5757 0.3707 0.3468 1.0000\n N N22 1.0000 0.9243 0.1293 0.8468 1.0000\n N N23 1.0000 0.0757 0.1293 0.6532 1.0000\n N N24 1.0000 0.4243 0.3707 0.1532 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La3Mg2TiS8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0959\n_cell_length_b 7.9474\n_cell_length_c 8.0945\n_cell_angle_alpha 59.3873\n_cell_angle_beta 59.9974\n_cell_angle_gamma 59.3769\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Mg2TiS8\n_chemical_formula_sum 'La3 Mg2 Ti1 S8'\n_cell_volume 364.7815\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5000 0.5000 0.5000 1\n La La1 1 0.5000 0.5000 0.0000 1\n La La2 1 1.0000 0.5000 0.5000 1\n Mg Mg3 1 0.8752 0.8745 0.8752 1\n Mg Mg4 1 0.1248 0.1255 0.1248 1\n Ti Ti5 1 0.5000 1.0000 0.5000 1\n S S6 1 0.7296 0.7777 0.7295 1\n S S7 1 0.2704 0.2223 0.7368 1\n S S8 1 0.2514 0.7457 0.2514 1\n S S9 1 0.7367 0.2221 0.2706 1\n S S10 1 0.7486 0.2543 0.7485 1\n S S11 1 0.2633 0.7779 0.7294 1\n S S12 1 0.2704 0.2223 0.2705 1\n S S13 1 0.7296 0.7777 0.2632 1\n", + "output": "data_image0\n_chemical_formula_structural La3Mg2TiS7\n_chemical_formula_sum \"La3 Mg2 Ti1 S7\"\n_cell_length_a 8.0959\n_cell_length_b 7.9474\n_cell_length_c 8.0945\n_cell_angle_alpha 59.3873\n_cell_angle_beta 59.9974\n_cell_angle_gamma 59.3769\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.5000 0.5000 0.5000 1.0000\n La La2 1.0000 0.5000 0.5000 6e-06 1.0000\n La La3 1.0000 1.0000 0.5000 0.5000 1.0000\n Mg Mg1 1.0000 0.8752 0.8745 0.8752 1.0000\n Mg Mg2 1.0000 0.1248 0.1255 0.1248 1.0000\n Ti Ti1 1.0000 0.5000 1.0000 0.5000 1.0000\n S S1 1.0000 0.7296 0.7777 0.7295 1.0000\n S S2 1.0000 0.2704 0.2223 0.7368 1.0000\n S S3 1.0000 0.7367 0.2221 0.2706 1.0000\n S S4 1.0000 0.7486 0.2543 0.7485 1.0000\n S S5 1.0000 0.2633 0.7779 0.7294 1.0000\n S S6 1.0000 0.2704 0.2223 0.2705 1.0000\n S S7 1.0000 0.7296 0.7777 0.2632 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Re(C2N3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5058\n_cell_length_b 13.2603\n_cell_length_c 11.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 27.9519\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re(C2N3)3\n_chemical_formula_sum 'Re2 C12 N18'\n_cell_volume 532.1901\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0000 0.2803 0.2500 1\n Re Re1 1 0.0000 0.7197 0.7500 1\n C C2 1 0.6811 0.7851 0.2500 1\n C C3 1 0.6811 0.5338 0.7500 1\n C C4 1 0.3189 0.2149 0.7500 1\n C C5 1 0.3189 0.4662 0.2500 1\n C C6 1 0.6818 0.3036 0.9086 1\n C C7 1 0.6818 0.0146 0.0914 1\n C C8 1 0.6818 0.3036 0.5914 1\n C C9 1 0.6818 0.0146 0.4086 1\n C C10 1 0.3182 0.6964 0.0914 1\n C C11 1 0.3182 0.9854 0.9086 1\n C C12 1 0.3182 0.6964 0.4086 1\n C C13 1 0.3182 0.9854 0.5914 1\n N N14 1 0.0000 0.5775 0.2500 1\n N N15 1 0.0000 0.4225 0.7500 1\n N N16 1 0.3808 0.9753 0.2500 1\n N N17 1 0.3808 0.6439 0.7500 1\n N N18 1 0.6192 0.0247 0.7500 1\n N N19 1 0.6192 0.3561 0.2500 1\n N N20 1 0.0000 0.1197 0.9570 1\n N N21 1 0.0000 0.8803 0.0430 1\n N N22 1 0.0000 0.1197 0.5430 1\n N N23 1 0.0000 0.8803 0.4570 1\n N N24 1 0.3833 0.4733 0.8670 1\n N N25 1 0.3833 0.1433 0.1330 1\n N N26 1 0.3833 0.4733 0.6330 1\n N N27 1 0.3833 0.1433 0.3670 1\n N N28 1 0.6167 0.5267 0.1330 1\n N N29 1 0.6167 0.8567 0.8670 1\n N N30 1 0.6167 0.5267 0.3670 1\n N N31 1 0.6167 0.8567 0.6330 1\n", + "output": "data_image0\n_chemical_formula_structural Re2C11N18\n_chemical_formula_sum \"Re2 C11 N18\"\n_cell_length_a 7.5058\n_cell_length_b 13.2603\n_cell_length_c 11.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 27.9519\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1.0000 0.0000 0.2803 0.2500 1.0000\n Re Re2 1.0000 0.0000 0.7197 0.7500 1.0000\n C C1 1.0000 0.6811 0.7851 0.2500 1.0000\n C C2 1.0000 0.6811 0.5338 0.7500 1.0000\n C C3 1.0000 0.3189 0.2149 0.7500 1.0000\n C C4 1.0000 0.3189 0.4662 0.2500 1.0000\n C C5 1.0000 0.6818 0.3036 0.9086 1.0000\n C C6 1.0000 0.6818 0.0146 0.0914 1.0000\n C C7 1.0000 0.6818 0.3036 0.5914 1.0000\n C C8 1.0000 0.6818 0.0146 0.4086 1.0000\n C C9 1.0000 0.3182 0.6964 0.0914 1.0000\n C C10 1.0000 0.3182 0.6964 0.4086 1.0000\n C C11 1.0000 0.3182 0.9854 0.5914 1.0000\n N N1 1.0000 0.0000 0.5775 0.2500 1.0000\n N N2 1.0000 0.0000 0.4225 0.7500 1.0000\n N N3 1.0000 0.3808 0.9753 0.2500 1.0000\n N N4 1.0000 0.3808 0.6439 0.7500 1.0000\n N N5 1.0000 0.6192 0.0247 0.7500 1.0000\n N N6 1.0000 0.6192 0.3561 0.2500 1.0000\n N N7 1.0000 0.0000 0.1197 0.9570 1.0000\n N N8 1.0000 0.0000 0.8803 0.0430 1.0000\n N N9 1.0000 0.0000 0.1197 0.5430 1.0000\n N N10 1.0000 0.0000 0.8803 0.4570 1.0000\n N N11 1.0000 0.3833 0.4733 0.8670 1.0000\n N N12 1.0000 0.3833 0.1433 0.1330 1.0000\n N N13 1.0000 0.3833 0.4733 0.6330 1.0000\n N N14 1.0000 0.3833 0.1433 0.3670 1.0000\n N N15 1.0000 0.6167 0.5267 0.1330 1.0000\n N N16 1.0000 0.6167 0.8567 0.8670 1.0000\n N N17 1.0000 0.6167 0.5267 0.3670 1.0000\n N N18 1.0000 0.6167 0.8567 0.6330 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 63 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca4TiMn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5937\n_cell_length_b 11.0451\n_cell_length_c 15.6324\n_cell_angle_alpha 90.6108\n_cell_angle_beta 89.9871\n_cell_angle_gamma 92.2520\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4TiMn3O10\n_chemical_formula_sum 'Ca16 Ti4 Mn12 O40'\n_cell_volume 965.0183\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0600 0.9795 0.1196 1\n Ca Ca1 1 0.0428 0.9829 0.6198 1\n Ca Ca2 1 0.9673 0.5412 0.1239 1\n Ca Ca3 1 0.9648 0.5498 0.6259 1\n Ca Ca4 1 0.9947 0.5152 0.3716 1\n Ca Ca5 1 0.9572 0.5239 0.8694 1\n Ca Ca6 1 0.0194 0.9600 0.3883 1\n Ca Ca7 1 0.0160 0.9531 0.8781 1\n Ca Ca8 1 0.4597 0.2468 0.3949 1\n Ca Ca9 1 0.5255 0.2442 0.8847 1\n Ca Ca10 1 0.5297 0.7614 0.3805 1\n Ca Ca11 1 0.4916 0.7318 0.8644 1\n Ca Ca12 1 0.4614 0.2278 0.1217 1\n Ca Ca13 1 0.4784 0.2259 0.6199 1\n Ca Ca14 1 0.5088 0.7636 0.1269 1\n Ca Ca15 1 0.5206 0.7833 0.6206 1\n Ti Ti16 1 0.5308 0.9863 0.9943 1\n Ti Ti17 1 0.0346 0.2411 0.9789 1\n Ti Ti18 1 0.8942 0.2621 0.2419 1\n Ti Ti19 1 0.5555 0.9917 0.2542 1\n Mn Mn20 1 0.5171 0.0025 0.4980 1\n Mn Mn21 1 0.4471 0.5000 0.9938 1\n Mn Mn22 1 0.4731 0.5042 0.4945 1\n Mn Mn23 1 0.0221 0.2337 0.5168 1\n Mn Mn24 1 0.9827 0.7425 0.0011 1\n Mn Mn25 1 0.0063 0.7474 0.5020 1\n Mn Mn26 1 0.9072 0.2734 0.7378 1\n Mn Mn27 1 0.0156 0.7479 0.2481 1\n Mn Mn28 1 0.0074 0.7564 0.7490 1\n Mn Mn29 1 0.5343 0.0018 0.7556 1\n Mn Mn30 1 0.5141 0.5023 0.2548 1\n Mn Mn31 1 0.4951 0.5048 0.7434 1\n O O32 1 0.1941 0.5698 0.2485 1\n O O33 1 0.1883 0.5939 0.7581 1\n O O34 1 0.7365 0.3852 0.1851 1\n O O35 1 0.7075 0.4000 0.6718 1\n O O36 1 0.8253 0.9182 0.2297 1\n O O37 1 0.8392 0.9073 0.7401 1\n O O38 1 0.6059 0.1706 0.2588 1\n O O39 1 0.5901 0.1758 0.7541 1\n O O40 1 0.7118 0.6560 0.2307 1\n O O41 1 0.7094 0.6583 0.7280 1\n O O42 1 0.3097 0.8686 0.2623 1\n O O43 1 0.2990 0.8618 0.7803 1\n O O44 1 0.2923 0.3541 0.5158 1\n O O45 1 0.2346 0.3542 0.0343 1\n O O46 1 0.3007 0.8546 0.4837 1\n O O47 1 0.3244 0.8599 0.9773 1\n O O48 1 0.7286 0.1996 0.0107 1\n O O49 1 0.7027 0.1638 0.5024 1\n O O50 1 0.6766 0.6278 0.0342 1\n O O51 1 0.7024 0.6375 0.5225 1\n O O52 1 0.8110 0.9015 0.0139 1\n O O53 1 0.8003 0.8918 0.5140 1\n O O54 1 0.2307 0.0995 0.4723 1\n O O55 1 0.2242 0.1093 0.9715 1\n O O56 1 0.1822 0.5966 0.4938 1\n O O57 1 0.1567 0.5971 0.9868 1\n O O58 1 0.6054 0.9882 0.3697 1\n O O59 1 0.6153 0.0216 0.8804 1\n O O60 1 0.5934 0.4538 0.3794 1\n O O61 1 0.5563 0.4589 0.8708 1\n O O62 1 0.4738 0.0116 0.1191 1\n O O63 1 0.4621 0.9988 0.6347 1\n O O64 1 0.0792 0.1794 0.1699 1\n O O65 1 0.0736 0.1938 0.6427 1\n O O66 1 0.0852 0.7560 0.1230 1\n O O67 1 0.0864 0.7587 0.6281 1\n O O68 1 0.0516 0.3021 0.3397 1\n O O69 1 0.0047 0.2976 0.8686 1\n O O70 1 0.9483 0.7455 0.3717 1\n O O71 1 0.9129 0.7431 0.8773 1\n", + "output": "data_image0\n_chemical_formula_structural Ca16Ti4Mn12O39\n_chemical_formula_sum \"Ca16 Ti4 Mn12 O39\"\n_cell_length_a 5.5937\n_cell_length_b 11.0451\n_cell_length_c 15.6324\n_cell_angle_alpha 90.6108\n_cell_angle_beta 89.9871\n_cell_angle_gamma 92.2520\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0600 0.9795 0.1196 1.0000\n Ca Ca2 1.0000 0.0428 0.9829 0.6198 1.0000\n Ca Ca3 1.0000 0.9673 0.5412 0.1239 1.0000\n Ca Ca4 1.0000 0.9648 0.5498 0.6259 1.0000\n Ca Ca5 1.0000 0.9947 0.5152 0.3716 1.0000\n Ca Ca6 1.0000 0.9572 0.5239 0.8694 1.0000\n Ca Ca7 1.0000 0.0194 0.9600 0.3883 1.0000\n Ca Ca8 1.0000 0.0160 0.9531 0.8781 1.0000\n Ca Ca9 1.0000 0.4597 0.2468 0.3949 1.0000\n Ca Ca10 1.0000 0.5255 0.2442 0.8847 1.0000\n Ca Ca11 1.0000 0.5297 0.7614 0.3805 1.0000\n Ca Ca12 1.0000 0.4916 0.7318 0.8644 1.0000\n Ca Ca13 1.0000 0.4614 0.2278 0.1217 1.0000\n Ca Ca14 1.0000 0.4784 0.2259 0.6199 1.0000\n Ca Ca15 1.0000 0.5088 0.7636 0.1269 1.0000\n Ca Ca16 1.0000 0.5206 0.7833 0.6206 1.0000\n Ti Ti1 1.0000 0.5308 0.9863 0.9943 1.0000\n Ti Ti2 1.0000 0.0346 0.2411 0.9789 1.0000\n Ti Ti3 1.0000 0.8942 0.2621 0.2419 1.0000\n Ti Ti4 1.0000 0.5555 0.9917 0.2542 1.0000\n Mn Mn1 1.0000 0.5171 0.0025 0.4980 1.0000\n Mn Mn2 1.0000 0.4471 0.5000 0.9938 1.0000\n Mn Mn3 1.0000 0.4731 0.5042 0.4945 1.0000\n Mn Mn4 1.0000 0.0221 0.2337 0.5168 1.0000\n Mn Mn5 1.0000 0.9827 0.7425 0.0011 1.0000\n Mn Mn6 1.0000 0.0063 0.7474 0.5020 1.0000\n Mn Mn7 1.0000 0.9072 0.2734 0.7378 1.0000\n Mn Mn8 1.0000 0.0156 0.7479 0.2481 1.0000\n Mn Mn9 1.0000 0.0074 0.7564 0.7490 1.0000\n Mn Mn10 1.0000 0.5343 0.0018 0.7556 1.0000\n Mn Mn11 1.0000 0.5141 0.5023 0.2548 1.0000\n Mn Mn12 1.0000 0.4951 0.5048 0.7434 1.0000\n O O1 1.0000 0.1941 0.5698 0.2485 1.0000\n O O2 1.0000 0.1883 0.5939 0.7581 1.0000\n O O3 1.0000 0.7365 0.3852 0.1851 1.0000\n O O4 1.0000 0.7075 0.4000 0.6718 1.0000\n O O5 1.0000 0.8253 0.9182 0.2297 1.0000\n O O6 1.0000 0.8392 0.9073 0.7401 1.0000\n O O7 1.0000 0.6059 0.1706 0.2588 1.0000\n O O8 1.0000 0.5901 0.1758 0.7541 1.0000\n O O9 1.0000 0.7118 0.6560 0.2307 1.0000\n O O10 1.0000 0.7094 0.6583 0.7280 1.0000\n O O11 1.0000 0.3097 0.8686 0.2623 1.0000\n O O12 1.0000 0.2990 0.8618 0.7803 1.0000\n O O13 1.0000 0.2923 0.3541 0.5158 1.0000\n O O14 1.0000 0.2346 0.3542 0.0343 1.0000\n O O15 1.0000 0.3007 0.8546 0.4837 1.0000\n O O16 1.0000 0.3244 0.8599 0.9773 1.0000\n O O17 1.0000 0.7286 0.1996 0.0107 1.0000\n O O18 1.0000 0.7027 0.1638 0.5024 1.0000\n O O19 1.0000 0.6766 0.6278 0.0342 1.0000\n O O20 1.0000 0.7024 0.6375 0.5225 1.0000\n O O21 1.0000 0.8110 0.9015 0.0139 1.0000\n O O22 1.0000 0.8003 0.8918 0.5140 1.0000\n O O23 1.0000 0.2307 0.0995 0.4723 1.0000\n O O24 1.0000 0.2242 0.1093 0.9715 1.0000\n O O25 1.0000 0.1822 0.5966 0.4938 1.0000\n O O26 1.0000 0.1567 0.5971 0.9868 1.0000\n O O27 1.0000 0.6054 0.9882 0.3697 1.0000\n O O28 1.0000 0.6153 0.0216 0.8804 1.0000\n O O29 1.0000 0.5934 0.4538 0.3794 1.0000\n O O30 1.0000 0.5563 0.4589 0.8708 1.0000\n O O31 1.0000 0.4738 0.0116 0.1191 1.0000\n O O32 1.0000 0.0792 0.1794 0.1699 1.0000\n O O33 1.0000 0.0736 0.1938 0.6427 1.0000\n O O34 1.0000 0.0852 0.7560 0.1230 1.0000\n O O35 1.0000 0.0864 0.7587 0.6281 1.0000\n O O36 1.0000 0.0516 0.3021 0.3397 1.0000\n O O37 1.0000 0.0047 0.2976 0.8686 1.0000\n O O38 1.0000 0.9483 0.7455 0.3717 1.0000\n O O39 1.0000 0.9129 0.7431 0.8773 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrCa7Mn8O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6189\n_cell_length_b 7.6189\n_cell_length_c 7.6189\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCa7Mn8O24\n_chemical_formula_sum 'Sr1 Ca7 Mn8 O24'\n_cell_volume 442.2645\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.2500 0.2500 0.7500 1\n Ca Ca2 1 0.2500 0.7500 0.2500 1\n Ca Ca3 1 0.2500 0.7500 0.7500 1\n Ca Ca4 1 0.7500 0.2500 0.2500 1\n Ca Ca5 1 0.7500 0.2500 0.7500 1\n Ca Ca6 1 0.7500 0.7500 0.2500 1\n Ca Ca7 1 0.7500 0.7500 0.7500 1\n Mn Mn8 1 0.9996 0.9996 0.9996 1\n Mn Mn9 1 0.9996 0.9996 0.5004 1\n Mn Mn10 1 0.9996 0.5004 0.9996 1\n Mn Mn11 1 0.9996 0.5004 0.5004 1\n Mn Mn12 1 0.5004 0.9996 0.9996 1\n Mn Mn13 1 0.5004 0.9996 0.5004 1\n Mn Mn14 1 0.5004 0.5004 0.9996 1\n Mn Mn15 1 0.5004 0.5004 0.5004 1\n O O16 1 0.9983 0.9983 0.2500 1\n O O17 1 0.9999 0.9999 0.7500 1\n O O18 1 0.9983 0.5017 0.2500 1\n O O19 1 0.9999 0.5001 0.7500 1\n O O20 1 0.5017 0.9983 0.2500 1\n O O21 1 0.5001 0.9999 0.7500 1\n O O22 1 0.5017 0.5017 0.2500 1\n O O23 1 0.5001 0.5001 0.7500 1\n O O24 1 0.2500 0.9983 0.9983 1\n O O25 1 0.2500 0.9983 0.5017 1\n O O26 1 0.2500 0.5017 0.9983 1\n O O27 1 0.2500 0.5017 0.5017 1\n O O28 1 0.7500 0.9999 0.9999 1\n O O29 1 0.7500 0.9999 0.5001 1\n O O30 1 0.7500 0.5001 0.9999 1\n O O31 1 0.7500 0.5001 0.5001 1\n O O32 1 0.9983 0.2500 0.9983 1\n O O33 1 0.9983 0.2500 0.5017 1\n O O34 1 0.9999 0.7500 0.9999 1\n O O35 1 0.9999 0.7500 0.5001 1\n O O36 1 0.5017 0.2500 0.9983 1\n O O37 1 0.5017 0.2500 0.5017 1\n O O38 1 0.5001 0.7500 0.9999 1\n O O39 1 0.5001 0.7500 0.5001 1\n", + "output": "data_image0\n_chemical_formula_structural SrCa7Mn7O24\n_chemical_formula_sum \"Sr1 Ca7 Mn7 O24\"\n_cell_length_a 7.6189\n_cell_length_b 7.6189\n_cell_length_c 7.6189\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.7500 1.0000\n Ca Ca2 1.0000 0.2500 0.7500 0.2500 1.0000\n Ca Ca3 1.0000 0.2500 0.7500 0.7500 1.0000\n Ca Ca4 1.0000 0.7500 0.2500 0.2500 1.0000\n Ca Ca5 1.0000 0.7500 0.2500 0.7500 1.0000\n Ca Ca6 1.0000 0.7500 0.7500 0.2500 1.0000\n Ca Ca7 1.0000 0.7500 0.7500 0.7500 1.0000\n Mn Mn1 1.0000 0.9996 0.9996 0.9996 1.0000\n Mn Mn2 1.0000 0.9996 0.9996 0.5004 1.0000\n Mn Mn3 1.0000 0.9996 0.5004 0.9996 1.0000\n Mn Mn4 1.0000 0.9996 0.5004 0.5004 1.0000\n Mn Mn5 1.0000 0.5004 0.9996 0.5004 1.0000\n Mn Mn6 1.0000 0.5004 0.5004 0.9996 1.0000\n Mn Mn7 1.0000 0.5004 0.5004 0.5004 1.0000\n O O1 1.0000 0.9983 0.9983 0.2500 1.0000\n O O2 1.0000 0.9999 0.9999 0.7500 1.0000\n O O3 1.0000 0.9983 0.5017 0.2500 1.0000\n O O4 1.0000 0.9999 0.5001 0.7500 1.0000\n O O5 1.0000 0.5017 0.9983 0.2500 1.0000\n O O6 1.0000 0.5001 0.9999 0.7500 1.0000\n O O7 1.0000 0.5017 0.5017 0.2500 1.0000\n O O8 1.0000 0.5001 0.5001 0.7500 1.0000\n O O9 1.0000 0.2500 0.9983 0.9983 1.0000\n O O10 1.0000 0.2500 0.9983 0.5017 1.0000\n O O11 1.0000 0.2500 0.5017 0.9983 1.0000\n O O12 1.0000 0.2500 0.5017 0.5017 1.0000\n O O13 1.0000 0.7500 0.9999 0.9999 1.0000\n O O14 1.0000 0.7500 0.9999 0.5001 1.0000\n O O15 1.0000 0.7500 0.5001 0.9999 1.0000\n O O16 1.0000 0.7500 0.5001 0.5001 1.0000\n O O17 1.0000 0.9983 0.2500 0.9983 1.0000\n O O18 1.0000 0.9983 0.2500 0.5017 1.0000\n O O19 1.0000 0.9999 0.7500 0.9999 1.0000\n O O20 1.0000 0.9999 0.7500 0.5001 1.0000\n O O21 1.0000 0.5017 0.2500 0.9983 1.0000\n O O22 1.0000 0.5017 0.2500 0.5017 1.0000\n O O23 1.0000 0.5001 0.7500 0.9999 1.0000\n O O24 1.0000 0.5001 0.7500 0.5001 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na5(SiO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8167\n_cell_length_b 8.3375\n_cell_length_c 9.6072\n_cell_angle_alpha 65.3410\n_cell_angle_beta 69.0814\n_cell_angle_gamma 57.4602\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5(SiO3)6\n_chemical_formula_sum 'Na5 Si6 O18'\n_cell_volume 472.4507\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.5000 0.5000 1\n Na Na1 1 0.9047 0.3244 0.0080 1\n Na Na2 1 0.6737 0.0551 0.5153 1\n Na Na3 1 0.0953 0.6756 0.9920 1\n Na Na4 1 0.3263 0.9449 0.4847 1\n Si Si5 1 0.1889 0.8092 0.2595 1\n Si Si6 1 0.8111 0.1908 0.7405 1\n Si Si7 1 0.6479 0.5801 0.2712 1\n Si Si8 1 0.4331 0.3873 0.2379 1\n Si Si9 1 0.3521 0.4199 0.7288 1\n Si Si10 1 0.5669 0.6127 0.7621 1\n O O11 1 0.6229 0.3946 0.2708 1\n O O12 1 0.3771 0.6054 0.7292 1\n O O13 1 0.0862 0.9998 0.1183 1\n O O14 1 0.0087 0.8777 0.4031 1\n O O15 1 0.9138 0.0002 0.8817 1\n O O16 1 0.9913 0.1223 0.5969 1\n O O17 1 0.4137 0.7716 0.2730 1\n O O18 1 0.2213 0.6017 0.2458 1\n O O19 1 0.5863 0.2284 0.7270 1\n O O20 1 0.7787 0.3983 0.7542 1\n O O21 1 0.8260 0.6104 0.1282 1\n O O22 1 0.4109 0.1943 0.3423 1\n O O23 1 0.5087 0.5959 0.9566 1\n O O24 1 0.2568 0.4673 0.5843 1\n O O25 1 0.4913 0.4041 0.0434 1\n O O26 1 0.7432 0.5327 0.4157 1\n O O27 1 0.5891 0.8057 0.6577 1\n O O28 1 0.1740 0.3896 0.8718 1\n", + "output": "data_image0\n_chemical_formula_structural Na5Si6O17\n_chemical_formula_sum \"Na5 Si6 O17\"\n_cell_length_a 7.8167\n_cell_length_b 8.3375\n_cell_length_c 9.6072\n_cell_angle_alpha 65.3410\n_cell_angle_beta 69.0814\n_cell_angle_gamma 57.4602\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 1.0000 0.5000 0.5000 1.0000\n Na Na2 1.0000 0.9047 0.3244 0.0080 1.0000\n Na Na3 1.0000 0.6737 0.0551 0.5153 1.0000\n Na Na4 1.0000 0.0953 0.6756 0.9920 1.0000\n Na Na5 1.0000 0.3263 0.9449 0.4847 1.0000\n Si Si1 1.0000 0.1889 0.8092 0.2595 1.0000\n Si Si2 1.0000 0.8111 0.1908 0.7405 1.0000\n Si Si3 1.0000 0.6479 0.5801 0.2712 1.0000\n Si Si4 1.0000 0.4331 0.3873 0.2379 1.0000\n Si Si5 1.0000 0.3521 0.4199 0.7288 1.0000\n Si Si6 1.0000 0.5669 0.6127 0.7621 1.0000\n O O1 1.0000 0.6229 0.3946 0.2708 1.0000\n O O2 1.0000 0.3771 0.6054 0.7292 1.0000\n O O3 1.0000 0.0862 0.9998 0.1183 1.0000\n O O4 1.0000 0.0087 0.8777 0.4031 1.0000\n O O5 1.0000 0.9138 0.0002 0.8817 1.0000\n O O6 1.0000 0.9913 0.1223 0.5969 1.0000\n O O7 1.0000 0.4137 0.7716 0.2730 1.0000\n O O8 1.0000 0.2213 0.6017 0.2458 1.0000\n O O9 1.0000 0.5863 0.2284 0.7270 1.0000\n O O10 1.0000 0.7787 0.3983 0.7542 1.0000\n O O11 1.0000 0.8260 0.6104 0.1282 1.0000\n O O12 1.0000 0.4109 0.1943 0.3423 1.0000\n O O13 1.0000 0.5087 0.5959 0.9566 1.0000\n O O14 1.0000 0.2568 0.4673 0.5843 1.0000\n O O15 1.0000 0.7432 0.5327 0.4157 1.0000\n O O16 1.0000 0.5891 0.8057 0.6577 1.0000\n O O17 1.0000 0.1740 0.3896 0.8718 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Si2TeO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6170\n_cell_length_b 9.6170\n_cell_length_c 10.6609\n_cell_angle_alpha 58.9593\n_cell_angle_beta 58.9593\n_cell_angle_gamma 48.3120\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2TeO7\n_chemical_formula_sum 'Si8 Te4 O28'\n_cell_volume 607.4603\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5266 0.1327 0.6649 1\n Si Si1 1 0.1327 0.5266 0.1649 1\n Si Si2 1 0.5413 0.1904 0.0988 1\n Si Si3 1 0.1904 0.5413 0.5988 1\n Si Si4 1 0.8673 0.4734 0.8351 1\n Si Si5 1 0.4587 0.8096 0.9012 1\n Si Si6 1 0.8096 0.4587 0.4012 1\n Si Si7 1 0.4734 0.8673 0.3351 1\n Te Te8 1 0.7922 0.2078 0.7500 1\n Te Te9 1 0.2078 0.7922 0.2500 1\n Te Te10 1 0.0000 0.0000 0.0000 1\n Te Te11 1 0.0000 0.0000 0.5000 1\n O O12 1 0.8800 0.2625 0.3736 1\n O O13 1 0.9497 0.9225 0.4014 1\n O O14 1 0.4469 0.7125 0.0893 1\n O O15 1 0.9225 0.9497 0.9014 1\n O O16 1 0.2607 0.9122 0.3318 1\n O O17 1 0.0074 0.5218 0.6679 1\n O O18 1 0.7125 0.4469 0.5893 1\n O O19 1 0.0878 0.7393 0.1682 1\n O O20 1 0.9926 0.4782 0.3321 1\n O O21 1 0.6352 0.6427 0.3223 1\n O O22 1 0.0503 0.0775 0.5986 1\n O O23 1 0.7393 0.0878 0.6682 1\n O O24 1 0.4782 0.9926 0.8321 1\n O O25 1 0.2625 0.8800 0.8736 1\n O O26 1 0.6427 0.6352 0.8223 1\n O O27 1 0.9122 0.2607 0.8318 1\n O O28 1 0.9045 0.4205 0.9853 1\n O O29 1 0.3648 0.3573 0.6777 1\n O O30 1 0.5795 0.0955 0.5147 1\n O O31 1 0.3573 0.3648 0.1777 1\n O O32 1 0.5218 0.0074 0.1679 1\n O O33 1 0.0775 0.0503 0.0986 1\n O O34 1 0.4205 0.9045 0.4853 1\n O O35 1 0.5531 0.2875 0.9107 1\n O O36 1 0.0955 0.5795 0.0147 1\n O O37 1 0.2875 0.5531 0.4107 1\n O O38 1 0.7375 0.1200 0.1264 1\n O O39 1 0.1200 0.7375 0.6264 1\n", + "output": "data_image0\n_chemical_formula_structural Si7Te4O28\n_chemical_formula_sum \"Si7 Te4 O28\"\n_cell_length_a 9.6170\n_cell_length_b 9.6170\n_cell_length_c 10.6609\n_cell_angle_alpha 58.9593\n_cell_angle_beta 58.9593\n_cell_angle_gamma 48.3120\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.5266 0.1327 0.6649 1.0000\n Si Si2 1.0000 0.1327 0.5266 0.1649 1.0000\n Si Si3 1.0000 0.5413 0.1904 0.0988 1.0000\n Si Si4 1.0000 0.8673 0.4734 0.8351 1.0000\n Si Si5 1.0000 0.4587 0.8096 0.9012 1.0000\n Si Si6 1.0000 0.8096 0.4587 0.4012 1.0000\n Si Si7 1.0000 0.4734 0.8673 0.3351 1.0000\n Te Te1 1.0000 0.7922 0.2078 0.7500 1.0000\n Te Te2 1.0000 0.2078 0.7922 0.2500 1.0000\n Te Te3 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te4 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.8800 0.2625 0.3736 1.0000\n O O2 1.0000 0.9497 0.9225 0.4014 1.0000\n O O3 1.0000 0.4469 0.7125 0.0893 1.0000\n O O4 1.0000 0.9225 0.9497 0.9014 1.0000\n O O5 1.0000 0.2607 0.9122 0.3318 1.0000\n O O6 1.0000 0.0074 0.5218 0.6679 1.0000\n O O7 1.0000 0.7125 0.4469 0.5893 1.0000\n O O8 1.0000 0.0878 0.7393 0.1682 1.0000\n O O9 1.0000 0.9926 0.4782 0.3321 1.0000\n O O10 1.0000 0.6352 0.6427 0.3223 1.0000\n O O11 1.0000 0.0503 0.0775 0.5986 1.0000\n O O12 1.0000 0.7393 0.0878 0.6682 1.0000\n O O13 1.0000 0.4782 0.9926 0.8321 1.0000\n O O14 1.0000 0.2625 0.8800 0.8736 1.0000\n O O15 1.0000 0.6427 0.6352 0.8223 1.0000\n O O16 1.0000 0.9122 0.2607 0.8318 1.0000\n O O17 1.0000 0.9045 0.4205 0.9853 1.0000\n O O18 1.0000 0.3648 0.3573 0.6777 1.0000\n O O19 1.0000 0.5795 0.0955 0.5147 1.0000\n O O20 1.0000 0.3573 0.3648 0.1777 1.0000\n O O21 1.0000 0.5218 0.0074 0.1679 1.0000\n O O22 1.0000 0.0775 0.0503 0.0986 1.0000\n O O23 1.0000 0.4205 0.9045 0.4853 1.0000\n O O24 1.0000 0.5531 0.2875 0.9107 1.0000\n O O25 1.0000 0.0955 0.5795 0.0147 1.0000\n O O26 1.0000 0.2875 0.5531 0.4107 1.0000\n O O27 1.0000 0.7375 0.1200 0.1264 1.0000\n O O28 1.0000 0.1200 0.7375 0.6264 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1129\n_cell_length_b 10.7615\n_cell_length_c 18.8324\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SiO3)2\n_chemical_formula_sum 'Fe8 Si16 O48'\n_cell_volume 1036.2031\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.4373 0.5486 0.3744 1\n Fe Fe1 1 0.5627 0.4514 0.6256 1\n Fe Fe2 1 0.9373 0.4514 0.1256 1\n Fe Fe3 1 0.0627 0.5486 0.8744 1\n Fe Fe4 1 0.4373 0.0486 0.1256 1\n Fe Fe5 1 0.5627 0.9514 0.8744 1\n Fe Fe6 1 0.9373 0.9514 0.3744 1\n Fe Fe7 1 0.0627 0.0486 0.6256 1\n Si Si8 1 0.6226 0.1682 0.2778 1\n Si Si9 1 0.7623 0.3302 0.9724 1\n Si Si10 1 0.7377 0.3302 0.4724 1\n Si Si11 1 0.8774 0.6682 0.7222 1\n Si Si12 1 0.1226 0.8318 0.2222 1\n Si Si13 1 0.3774 0.3318 0.7778 1\n Si Si14 1 0.2623 0.1698 0.9724 1\n Si Si15 1 0.7623 0.8302 0.5276 1\n Si Si16 1 0.7377 0.8302 0.0276 1\n Si Si17 1 0.8774 0.1682 0.7778 1\n Si Si18 1 0.3774 0.8318 0.7222 1\n Si Si19 1 0.6226 0.6682 0.2222 1\n Si Si20 1 0.2377 0.6698 0.0276 1\n Si Si21 1 0.1226 0.3318 0.2778 1\n Si Si22 1 0.2377 0.1698 0.4724 1\n Si Si23 1 0.2623 0.6698 0.5276 1\n O O24 1 0.8057 0.0436 0.8219 1\n O O25 1 0.3302 0.5459 0.5730 1\n O O26 1 0.1943 0.9564 0.1781 1\n O O27 1 0.7674 0.8577 0.4430 1\n O O28 1 0.2674 0.6423 0.4430 1\n O O29 1 0.9653 0.7168 0.5473 1\n O O30 1 0.8708 0.1383 0.6929 1\n O O31 1 0.1292 0.3617 0.1929 1\n O O32 1 0.7674 0.3577 0.0570 1\n O O33 1 0.8708 0.6383 0.8071 1\n O O34 1 0.3057 0.9564 0.6781 1\n O O35 1 0.7326 0.8577 0.9430 1\n O O36 1 0.6698 0.4541 0.4270 1\n O O37 1 0.3708 0.3617 0.6929 1\n O O38 1 0.6943 0.5436 0.1781 1\n O O39 1 0.3302 0.0459 0.9270 1\n O O40 1 0.3057 0.4564 0.8219 1\n O O41 1 0.1711 0.2198 0.7972 1\n O O42 1 0.3289 0.2198 0.2972 1\n O O43 1 0.5347 0.2168 0.4527 1\n O O44 1 0.7326 0.3577 0.5570 1\n O O45 1 0.6292 0.1383 0.1929 1\n O O46 1 0.8302 0.9541 0.5730 1\n O O47 1 0.1711 0.7198 0.7028 1\n O O48 1 0.2326 0.6423 0.9430 1\n O O49 1 0.6292 0.6383 0.3071 1\n O O50 1 0.6698 0.9541 0.0730 1\n O O51 1 0.2674 0.1423 0.0570 1\n O O52 1 0.1698 0.0459 0.4270 1\n O O53 1 0.6711 0.2802 0.7972 1\n O O54 1 0.1943 0.4564 0.3219 1\n O O55 1 0.8289 0.2802 0.2972 1\n O O56 1 0.8289 0.7802 0.2028 1\n O O57 1 0.8302 0.4541 0.9270 1\n O O58 1 0.2326 0.1423 0.5570 1\n O O59 1 0.1698 0.5459 0.0730 1\n O O60 1 0.3289 0.7198 0.2028 1\n O O61 1 0.0347 0.2832 0.4527 1\n O O62 1 0.4653 0.2832 0.9527 1\n O O63 1 0.6711 0.7802 0.7028 1\n O O64 1 0.4653 0.7832 0.5473 1\n O O65 1 0.5347 0.7168 0.0473 1\n O O66 1 0.0347 0.7832 0.0473 1\n O O67 1 0.3708 0.8617 0.8071 1\n O O68 1 0.6943 0.0436 0.3219 1\n O O69 1 0.9653 0.2168 0.9527 1\n O O70 1 0.1292 0.8617 0.3071 1\n O O71 1 0.8057 0.5436 0.6781 1\n", + "output": "data_image0\n_chemical_formula_structural Fe8Si16O47\n_chemical_formula_sum \"Fe8 Si16 O47\"\n_cell_length_a 5.1129\n_cell_length_b 10.7615\n_cell_length_c 18.8324\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.4373 0.5486 0.3744 1.0000\n Fe Fe2 1.0000 0.5627 0.4514 0.6256 1.0000\n Fe Fe3 1.0000 0.9373 0.4514 0.1256 1.0000\n Fe Fe4 1.0000 0.0627 0.5486 0.8744 1.0000\n Fe Fe5 1.0000 0.4373 0.0486 0.1256 1.0000\n Fe Fe6 1.0000 0.5627 0.9514 0.8744 1.0000\n Fe Fe7 1.0000 0.9373 0.9514 0.3744 1.0000\n Fe Fe8 1.0000 0.0627 0.0486 0.6256 1.0000\n Si Si1 1.0000 0.6226 0.1682 0.2778 1.0000\n Si Si2 1.0000 0.7623 0.3302 0.9724 1.0000\n Si Si3 1.0000 0.7377 0.3302 0.4724 1.0000\n Si Si4 1.0000 0.8774 0.6682 0.7222 1.0000\n Si Si5 1.0000 0.1226 0.8318 0.2222 1.0000\n Si Si6 1.0000 0.3774 0.3318 0.7778 1.0000\n Si Si7 1.0000 0.2623 0.1698 0.9724 1.0000\n Si Si8 1.0000 0.7623 0.8302 0.5276 1.0000\n Si Si9 1.0000 0.7377 0.8302 0.0276 1.0000\n Si Si10 1.0000 0.8774 0.1682 0.7778 1.0000\n Si Si11 1.0000 0.3774 0.8318 0.7222 1.0000\n Si Si12 1.0000 0.6226 0.6682 0.2222 1.0000\n Si Si13 1.0000 0.2377 0.6698 0.0276 1.0000\n Si Si14 1.0000 0.1226 0.3318 0.2778 1.0000\n Si Si15 1.0000 0.2377 0.1698 0.4724 1.0000\n Si Si16 1.0000 0.2623 0.6698 0.5276 1.0000\n O O1 1.0000 0.8057 0.0436 0.8219 1.0000\n O O2 1.0000 0.3302 0.5459 0.5730 1.0000\n O O3 1.0000 0.1943 0.9564 0.1781 1.0000\n O O4 1.0000 0.7674 0.8577 0.4430 1.0000\n O O5 1.0000 0.2674 0.6423 0.4430 1.0000\n O O6 1.0000 0.8708 0.1383 0.6929 1.0000\n O O7 1.0000 0.1292 0.3617 0.1929 1.0000\n O O8 1.0000 0.7674 0.3577 0.0570 1.0000\n O O9 1.0000 0.8708 0.6383 0.8071 1.0000\n O O10 1.0000 0.3057 0.9564 0.6781 1.0000\n O O11 1.0000 0.7326 0.8577 0.9430 1.0000\n O O12 1.0000 0.6698 0.4541 0.4270 1.0000\n O O13 1.0000 0.3708 0.3617 0.6929 1.0000\n O O14 1.0000 0.6943 0.5436 0.1781 1.0000\n O O15 1.0000 0.3302 0.0459 0.9270 1.0000\n O O16 1.0000 0.3057 0.4564 0.8219 1.0000\n O O17 1.0000 0.1711 0.2198 0.7972 1.0000\n O O18 1.0000 0.3289 0.2198 0.2972 1.0000\n O O19 1.0000 0.5347 0.2168 0.4527 1.0000\n O O20 1.0000 0.7326 0.3577 0.5570 1.0000\n O O21 1.0000 0.6292 0.1383 0.1929 1.0000\n O O22 1.0000 0.8302 0.9541 0.5730 1.0000\n O O23 1.0000 0.1711 0.7198 0.7028 1.0000\n O O24 1.0000 0.2326 0.6423 0.9430 1.0000\n O O25 1.0000 0.6292 0.6383 0.3071 1.0000\n O O26 1.0000 0.6698 0.9541 0.0730 1.0000\n O O27 1.0000 0.2674 0.1423 0.0570 1.0000\n O O28 1.0000 0.1698 0.0459 0.4270 1.0000\n O O29 1.0000 0.6711 0.2802 0.7972 1.0000\n O O30 1.0000 0.1943 0.4564 0.3219 1.0000\n O O31 1.0000 0.8289 0.2802 0.2972 1.0000\n O O32 1.0000 0.8289 0.7802 0.2028 1.0000\n O O33 1.0000 0.8302 0.4541 0.9270 1.0000\n O O34 1.0000 0.2326 0.1423 0.5570 1.0000\n O O35 1.0000 0.1698 0.5459 0.0730 1.0000\n O O36 1.0000 0.3289 0.7198 0.2028 1.0000\n O O37 1.0000 0.0347 0.2832 0.4527 1.0000\n O O38 1.0000 0.4653 0.2832 0.9527 1.0000\n O O39 1.0000 0.6711 0.7802 0.7028 1.0000\n O O40 1.0000 0.4653 0.7832 0.5473 1.0000\n O O41 1.0000 0.5347 0.7168 0.0473 1.0000\n O O42 1.0000 0.0347 0.7832 0.0473 1.0000\n O O43 1.0000 0.3708 0.8617 0.8071 1.0000\n O O44 1.0000 0.6943 0.0436 0.3219 1.0000\n O O45 1.0000 0.9653 0.2168 0.9527 1.0000\n O O46 1.0000 0.1292 0.8617 0.3071 1.0000\n O O47 1.0000 0.8057 0.5436 0.6781 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Al13(CuS8)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0168\n_cell_length_b 7.0168\n_cell_length_c 17.2611\n_cell_angle_alpha 89.7878\n_cell_angle_beta 89.7878\n_cell_angle_gamma 60.3830\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al13(CuS8)3\n_chemical_formula_sum 'Al13 Cu3 S24'\n_cell_volume 738.8226\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.3392 0.8216 0.1628 1\n Al Al1 1 0.0045 0.4927 0.4993 1\n Al Al2 1 0.6679 0.1630 0.8359 1\n Al Al3 1 0.1636 0.1636 0.3390 1\n Al Al4 1 0.8369 0.8369 0.6677 1\n Al Al5 1 0.8216 0.3392 0.1628 1\n Al Al6 1 0.4927 0.0045 0.4993 1\n Al Al7 1 0.1630 0.6679 0.8359 1\n Al Al8 1 0.3394 0.3394 0.1625 1\n Al Al9 1 0.6688 0.6688 0.8359 1\n Al Al10 1 0.8304 0.8304 0.2938 1\n Al Al11 1 0.4927 0.4927 0.6248 1\n Al Al12 1 0.1664 0.1664 0.9509 1\n Cu Cu13 1 0.8337 0.8337 0.0448 1\n Cu Cu14 1 0.5035 0.5035 0.3769 1\n Cu Cu15 1 0.1664 0.1664 0.7059 1\n S S16 1 0.6572 0.6572 0.0855 1\n S S17 1 0.3238 0.3238 0.4181 1\n S S18 1 0.9905 0.9905 0.7535 1\n S S19 1 0.1849 0.6578 0.0855 1\n S S20 1 0.8514 0.3269 0.4193 1\n S S21 1 0.5219 0.9882 0.7522 1\n S S22 1 0.4997 0.4997 0.2427 1\n S S23 1 0.1700 0.1700 0.5772 1\n S S24 1 0.8332 0.8332 0.9106 1\n S S25 1 0.6578 0.1849 0.0855 1\n S S26 1 0.3269 0.8514 0.4193 1\n S S27 1 0.9882 0.5219 0.7522 1\n S S28 1 0.0125 0.4758 0.2468 1\n S S29 1 0.6752 0.1461 0.5808 1\n S S30 1 0.3430 0.8135 0.9136 1\n S S31 1 0.1665 0.1665 0.0900 1\n S S32 1 0.8316 0.8316 0.4236 1\n S S33 1 0.5006 0.5006 0.7581 1\n S S34 1 0.4758 0.0125 0.2468 1\n S S35 1 0.1461 0.6752 0.5808 1\n S S36 1 0.8135 0.3430 0.9136 1\n S S37 1 0.0105 0.0105 0.2474 1\n S S38 1 0.6759 0.6759 0.5808 1\n S S39 1 0.3435 0.3435 0.9134 1\n", + "output": "data_image0\n_chemical_formula_structural Al13Cu3S23\n_chemical_formula_sum \"Al13 Cu3 S23\"\n_cell_length_a 7.0168\n_cell_length_b 7.0168\n_cell_length_c 17.2611\n_cell_angle_alpha 89.7878\n_cell_angle_beta 89.7878\n_cell_angle_gamma 60.3830\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3392 0.8216 0.1628 1.0000\n Al Al2 1.0000 0.0045 0.4927 0.4993 1.0000\n Al Al3 1.0000 0.6679 0.1630 0.8359 1.0000\n Al Al4 1.0000 0.1636 0.1636 0.3390 1.0000\n Al Al5 1.0000 0.8369 0.8369 0.6677 1.0000\n Al Al6 1.0000 0.8216 0.3392 0.1628 1.0000\n Al Al7 1.0000 0.4927 0.0045 0.4993 1.0000\n Al Al8 1.0000 0.1630 0.6679 0.8359 1.0000\n Al Al9 1.0000 0.3394 0.3394 0.1625 1.0000\n Al Al10 1.0000 0.6688 0.6688 0.8359 1.0000\n Al Al11 1.0000 0.8304 0.8304 0.2938 1.0000\n Al Al12 1.0000 0.4927 0.4927 0.6248 1.0000\n Al Al13 1.0000 0.1664 0.1664 0.9510 1.0000\n Cu Cu1 1.0000 0.8337 0.8337 0.0448 1.0000\n Cu Cu2 1.0000 0.5035 0.5035 0.3769 1.0000\n Cu Cu3 1.0000 0.1664 0.1664 0.7059 1.0000\n S S1 1.0000 0.6572 0.6572 0.0855 1.0000\n S S2 1.0000 0.3238 0.3238 0.4181 1.0000\n S S3 1.0000 0.9905 0.9905 0.7535 1.0000\n S S4 1.0000 0.1849 0.6578 0.0855 1.0000\n S S5 1.0000 0.8514 0.3269 0.4193 1.0000\n S S6 1.0000 0.5219 0.9882 0.7522 1.0000\n S S7 1.0000 0.4997 0.4997 0.2427 1.0000\n S S8 1.0000 0.1700 0.1700 0.5772 1.0000\n S S9 1.0000 0.8332 0.8332 0.9106 1.0000\n S S10 1.0000 0.6578 0.1849 0.0855 1.0000\n S S11 1.0000 0.3269 0.8514 0.4193 1.0000\n S S12 1.0000 0.0125 0.4758 0.2468 1.0000\n S S13 1.0000 0.6752 0.1461 0.5808 1.0000\n S S14 1.0000 0.3430 0.8135 0.9136 1.0000\n S S15 1.0000 0.1665 0.1665 0.0900 1.0000\n S S16 1.0000 0.8316 0.8316 0.4236 1.0000\n S S17 1.0000 0.5006 0.5006 0.7581 1.0000\n S S18 1.0000 0.4758 0.0125 0.2468 1.0000\n S S19 1.0000 0.1461 0.6752 0.5808 1.0000\n S S20 1.0000 0.8135 0.3430 0.9136 1.0000\n S S21 1.0000 0.0105 0.0105 0.2474 1.0000\n S S22 1.0000 0.6759 0.6759 0.5808 1.0000\n S S23 1.0000 0.3435 0.3435 0.9134 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiHoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1327\n_cell_length_b 6.0941\n_cell_length_c 6.2171\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.3362\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHoO2\n_chemical_formula_sum 'Li4 Ho4 O8'\n_cell_volume 202.5553\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2935 0.6564 0.0628 1\n Li Li1 1 0.7065 0.1564 0.4372 1\n Li Li2 1 0.7065 0.3436 0.9372 1\n Li Li3 1 0.2935 0.8436 0.5628 1\n Ho Ho4 1 0.2328 0.1308 0.9774 1\n Ho Ho5 1 0.2328 0.3692 0.4774 1\n Ho Ho6 1 0.7672 0.8692 0.0226 1\n Ho Ho7 1 0.7672 0.6308 0.5226 1\n O O8 1 0.4540 0.3917 0.2629 1\n O O9 1 0.9879 0.1729 0.1533 1\n O O10 1 0.5460 0.8917 0.2371 1\n O O11 1 0.5460 0.6083 0.7371 1\n O O12 1 0.0121 0.8271 0.8467 1\n O O13 1 0.0121 0.6729 0.3467 1\n O O14 1 0.9879 0.3271 0.6533 1\n O O15 1 0.4540 0.1083 0.7629 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ho4O7\n_chemical_formula_sum \"Li4 Ho4 O7\"\n_cell_length_a 6.1327\n_cell_length_b 6.0941\n_cell_length_c 6.2171\n_cell_angle_alpha 90.0000\n_cell_angle_beta 119.3362\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2935 0.6564 0.0628 1.0000\n Li Li2 1.0000 0.7065 0.1564 0.4372 1.0000\n Li Li3 1.0000 0.7065 0.3436 0.9372 1.0000\n Li Li4 1.0000 0.2935 0.8436 0.5628 1.0000\n Ho Ho1 1.0000 0.2328 0.1308 0.9774 1.0000\n Ho Ho2 1.0000 0.2328 0.3692 0.4774 1.0000\n Ho Ho3 1.0000 0.7672 0.8692 0.0226 1.0000\n Ho Ho4 1.0000 0.7672 0.6308 0.5226 1.0000\n O O1 1.0000 0.9879 0.1729 0.1533 1.0000\n O O2 1.0000 0.5460 0.8917 0.2371 1.0000\n O O3 1.0000 0.5460 0.6083 0.7371 1.0000\n O O4 1.0000 0.0121 0.8271 0.8467 1.0000\n O O5 1.0000 0.0121 0.6729 0.3467 1.0000\n O O6 1.0000 0.9879 0.3271 0.6533 1.0000\n O O7 1.0000 0.4540 0.1083 0.7629 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Fe3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9593\n_cell_length_b 10.1887\n_cell_length_c 6.0971\n_cell_angle_alpha 106.0731\n_cell_angle_beta 60.5178\n_cell_angle_gamma 89.3761\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe3SnO8\n_chemical_formula_sum 'Li4 Fe6 Sn2 O16'\n_cell_volume 304.8332\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3133 0.5642 0.3649 1\n Li Li1 1 0.8213 0.0639 0.3632 1\n Li Li2 1 0.1871 0.9359 0.6343 1\n Li Li3 1 0.6787 0.4361 0.6374 1\n Fe Fe4 1 0.2502 0.7503 0.9997 1\n Fe Fe5 1 0.7500 0.7500 0.9996 1\n Fe Fe6 1 0.9936 0.4991 0.0011 1\n Fe Fe7 1 0.7499 0.2499 0.0002 1\n Fe Fe8 1 0.2498 0.2501 0.0005 1\n Fe Fe9 1 0.5062 0.0007 0.9992 1\n Sn Sn10 1 0.7500 0.7497 0.4999 1\n Sn Sn11 1 0.2499 0.2503 0.5003 1\n O O12 1 0.0868 0.6339 0.7981 1\n O O13 1 0.6045 0.1345 0.8025 1\n O O14 1 0.4131 0.8666 0.2014 1\n O O15 1 0.8958 0.3648 0.1980 1\n O O16 1 0.8755 0.8596 0.2264 1\n O O17 1 0.4065 0.3612 0.2315 1\n O O18 1 0.1104 0.6221 0.2254 1\n O O19 1 0.6230 0.1277 0.2197 1\n O O20 1 0.6519 0.6317 0.2262 1\n O O21 1 0.1611 0.1293 0.2268 1\n O O22 1 0.8489 0.8678 0.7727 1\n O O23 1 0.3380 0.3715 0.7746 1\n O O24 1 0.3894 0.8772 0.7739 1\n O O25 1 0.8771 0.3727 0.7802 1\n O O26 1 0.6242 0.6404 0.7738 1\n O O27 1 0.0940 0.1389 0.7686 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe6Sn2O15\n_chemical_formula_sum \"Li4 Fe6 Sn2 O15\"\n_cell_length_a 5.9593\n_cell_length_b 10.1887\n_cell_length_c 6.0971\n_cell_angle_alpha 106.0731\n_cell_angle_beta 60.5178\n_cell_angle_gamma 89.3761\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3133 0.5642 0.3649 1.0000\n Li Li2 1.0000 0.8213 0.0639 0.3632 1.0000\n Li Li3 1.0000 0.1871 0.9359 0.6343 1.0000\n Li Li4 1.0000 0.6787 0.4361 0.6374 1.0000\n Fe Fe1 1.0000 0.2502 0.7503 0.9997 1.0000\n Fe Fe2 1.0000 0.7500 0.7500 0.9995 1.0000\n Fe Fe3 1.0000 0.9936 0.4991 0.0011 1.0000\n Fe Fe4 1.0000 0.7499 0.2499 0.0002 1.0000\n Fe Fe5 1.0000 0.2498 0.2501 0.0005 1.0000\n Fe Fe6 1.0000 0.5062 0.0007 0.9992 1.0000\n Sn Sn1 1.0000 0.7500 0.7497 0.4999 1.0000\n Sn Sn2 1.0000 0.2499 0.2503 0.5003 1.0000\n O O1 1.0000 0.0868 0.6339 0.7981 1.0000\n O O2 1.0000 0.6045 0.1345 0.8025 1.0000\n O O3 1.0000 0.4131 0.8666 0.2014 1.0000\n O O4 1.0000 0.8958 0.3648 0.1980 1.0000\n O O5 1.0000 0.8755 0.8596 0.2264 1.0000\n O O6 1.0000 0.1104 0.6221 0.2254 1.0000\n O O7 1.0000 0.6230 0.1277 0.2197 1.0000\n O O8 1.0000 0.6519 0.6317 0.2262 1.0000\n O O9 1.0000 0.1611 0.1293 0.2268 1.0000\n O O10 1.0000 0.8489 0.8678 0.7727 1.0000\n O O11 1.0000 0.3380 0.3715 0.7746 1.0000\n O O12 1.0000 0.3894 0.8772 0.7739 1.0000\n O O13 1.0000 0.8771 0.3727 0.7802 1.0000\n O O14 1.0000 0.6242 0.6404 0.7738 1.0000\n O O15 1.0000 0.0940 0.1389 0.7686 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaMn3V4O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5406\n_cell_length_b 6.5246\n_cell_length_c 6.5369\n_cell_angle_alpha 70.1852\n_cell_angle_beta 71.1875\n_cell_angle_gamma 109.8523\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMn3V4O12\n_chemical_formula_sum 'Ca1 Mn3 V4 O12'\n_cell_volume 214.5543\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9998 0.9999 0.0001 1\n Mn Mn1 1 0.4998 0.4999 0.9999 1\n Mn Mn2 1 0.0004 0.5002 0.4999 1\n Mn Mn3 1 0.5000 0.0003 0.5003 1\n V V4 1 0.5000 0.0000 0.0000 1\n V V5 1 0.0000 0.0000 0.5000 1\n V V6 1 0.0000 0.4999 0.0001 1\n V V7 1 0.5000 0.5000 0.5001 1\n O O8 1 0.1032 0.8020 0.7136 1\n O O9 1 0.4843 0.1978 0.6990 1\n O O10 1 0.5155 0.8021 0.3012 1\n O O11 1 0.8969 0.1980 0.2864 1\n O O12 1 0.7024 0.8960 0.8059 1\n O O13 1 0.7048 0.5145 0.1902 1\n O O14 1 0.2951 0.4855 0.8097 1\n O O15 1 0.2976 0.1040 0.1940 1\n O O16 1 0.1856 0.2901 0.5107 1\n O O17 1 0.8006 0.2897 0.8954 1\n O O18 1 0.1994 0.7103 0.1044 1\n O O19 1 0.8146 0.7098 0.4892 1\n", + "output": "data_image0\n_chemical_formula_structural CaMn3V4O11\n_chemical_formula_sum \"Ca1 Mn3 V4 O11\"\n_cell_length_a 6.5406\n_cell_length_b 6.5246\n_cell_length_c 6.5369\n_cell_angle_alpha 70.1852\n_cell_angle_beta 71.1875\n_cell_angle_gamma 109.8523\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9998 0.9999 0.0001 1.0000\n Mn Mn1 1.0000 0.4998 0.4999 0.9999 1.0000\n Mn Mn2 1.0000 0.0004 0.5002 0.4999 1.0000\n Mn Mn3 1.0000 0.5000 0.0003 0.5003 1.0000\n V V1 1.0000 0.5000 0.0000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.5000 1.0000\n V V3 1.0000 0.0000 0.4999 0.0001 1.0000\n V V4 1.0000 0.5000 0.5000 0.5001 1.0000\n O O1 1.0000 0.4843 0.1978 0.6990 1.0000\n O O2 1.0000 0.5155 0.8021 0.3012 1.0000\n O O3 1.0000 0.8969 0.1980 0.2864 1.0000\n O O4 1.0000 0.7024 0.8960 0.8059 1.0000\n O O5 1.0000 0.7048 0.5145 0.1902 1.0000\n O O6 1.0000 0.2951 0.4855 0.8097 1.0000\n O O7 1.0000 0.2976 0.1040 0.1940 1.0000\n O O8 1.0000 0.1856 0.2901 0.5107 1.0000\n O O9 1.0000 0.8006 0.2897 0.8954 1.0000\n O O10 1.0000 0.1994 0.7103 0.1044 1.0000\n O O11 1.0000 0.8146 0.7098 0.4892 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3TiV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9731\n_cell_length_b 6.6617\n_cell_length_c 6.7318\n_cell_angle_alpha 97.1067\n_cell_angle_beta 64.2271\n_cell_angle_gamma 77.0489\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3TiV2O6\n_chemical_formula_sum 'Li6 Ti2 V4 O12'\n_cell_volume 227.4948\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7468 0.3348 0.8396 1\n Li Li1 1 0.2482 0.3351 0.8388 1\n Li Li2 1 0.7531 0.9956 0.5016 1\n Li Li3 1 0.2527 0.9954 0.5015 1\n Li Li4 1 0.2534 0.6697 0.1610 1\n Li Li5 1 0.7535 0.6696 0.1611 1\n Ti Ti6 1 0.9957 0.3407 0.3427 1\n Ti Ti7 1 0.4962 0.3406 0.3417 1\n V V8 1 0.0015 0.6673 0.6661 1\n V V9 1 0.0039 0.9919 0.9932 1\n V V10 1 0.5018 0.6676 0.6663 1\n V V11 1 0.5039 0.9916 0.9931 1\n O O12 1 0.1188 0.0194 0.2404 1\n O O13 1 0.6191 0.0191 0.2403 1\n O O14 1 0.8839 0.6491 0.4089 1\n O O15 1 0.3841 0.6489 0.4092 1\n O O16 1 0.6260 0.6731 0.9158 1\n O O17 1 0.1261 0.6735 0.9155 1\n O O18 1 0.8755 0.0028 0.7607 1\n O O19 1 0.3754 0.0026 0.7609 1\n O O20 1 0.1390 0.3309 0.5613 1\n O O21 1 0.6386 0.3313 0.5616 1\n O O22 1 0.3637 0.3250 0.1088 1\n O O23 1 0.8633 0.3250 0.1089 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Ti2V4O11\n_chemical_formula_sum \"Li6 Ti2 V4 O11\"\n_cell_length_a 5.9731\n_cell_length_b 6.6617\n_cell_length_c 6.7318\n_cell_angle_alpha 97.1067\n_cell_angle_beta 64.2271\n_cell_angle_gamma 77.0489\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7468 0.3348 0.8396 1.0000\n Li Li2 1.0000 0.2482 0.3351 0.8388 1.0000\n Li Li3 1.0000 0.7531 0.9956 0.5016 1.0000\n Li Li4 1.0000 0.2527 0.9954 0.5015 1.0000\n Li Li5 1.0000 0.2534 0.6697 0.1610 1.0000\n Li Li6 1.0000 0.7535 0.6696 0.1611 1.0000\n Ti Ti1 1.0000 0.9957 0.3407 0.3427 1.0000\n Ti Ti2 1.0000 0.4962 0.3406 0.3417 1.0000\n V V1 1.0000 0.0015 0.6673 0.6661 1.0000\n V V2 1.0000 0.0039 0.9919 0.9932 1.0000\n V V3 1.0000 0.5018 0.6676 0.6663 1.0000\n V V4 1.0000 0.5039 0.9916 0.9931 1.0000\n O O1 1.0000 0.1188 0.0194 0.2404 1.0000\n O O2 1.0000 0.6191 0.0191 0.2403 1.0000\n O O3 1.0000 0.8839 0.6491 0.4089 1.0000\n O O4 1.0000 0.3841 0.6489 0.4092 1.0000\n O O5 1.0000 0.6260 0.6731 0.9158 1.0000\n O O6 1.0000 0.1261 0.6735 0.9155 1.0000\n O O7 1.0000 0.8755 0.0028 0.7607 1.0000\n O O8 1.0000 0.3754 0.0026 0.7609 1.0000\n O O9 1.0000 0.1390 0.3309 0.5613 1.0000\n O O10 1.0000 0.6386 0.3313 0.5616 1.0000\n O O11 1.0000 0.8633 0.3250 0.1089 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9475\n_cell_length_b 5.5683\n_cell_length_c 5.5683\n_cell_angle_alpha 90.0143\n_cell_angle_beta 89.9996\n_cell_angle_gamma 90.0005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La2 Mn2 O6'\n_cell_volume 122.3988\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 1.0000 1.0000 1\n La La1 1 0.0000 0.5000 0.5000 1\n Mn Mn2 1 0.5000 0.0000 0.5000 1\n Mn Mn3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.0000 0.5000 0.0000 1\n O O5 1 0.0000 1.0000 0.5000 1\n O O6 1 0.5000 0.2411 0.7411 1\n O O7 1 0.5000 0.7589 0.2589 1\n O O8 1 0.5000 0.2411 0.2589 1\n O O9 1 0.5000 0.7589 0.7411 1\n", + "output": "data_image0\n_chemical_formula_structural LaMn2O6\n_chemical_formula_sum \"La1 Mn2 O6\"\n_cell_length_a 3.9475\n_cell_length_b 5.5683\n_cell_length_c 5.5683\n_cell_angle_alpha 90.0143\n_cell_angle_beta 89.9996\n_cell_angle_gamma 90.0005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.0000 1.0000 1.0000 1.0000\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 2e-06 1.0000\n O O1 1.0000 0.0000 0.5000 0.0000 1.0000\n O O2 1.0000 0.0000 1.0000 0.5000 1.0000\n O O3 1.0000 0.5000 0.2411 0.7411 1.0000\n O O4 1.0000 0.5000 0.7589 0.2589 1.0000\n O O5 1.0000 0.5000 0.2411 0.2589 1.0000\n O O6 1.0000 0.5000 0.7589 0.7411 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 32 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3(CoO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9458\n_cell_length_b 11.2814\n_cell_length_c 7.7873\n_cell_angle_alpha 87.6194\n_cell_angle_beta 108.5299\n_cell_angle_gamma 97.6043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3(CoO2)5\n_chemical_formula_sum 'Na6 Co10 O20'\n_cell_volume 408.3544\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8121 0.2514 0.8000 1\n Na Na1 1 0.3179 0.7508 0.8002 1\n Na Na2 1 0.0188 0.2491 0.1949 1\n Na Na3 1 0.5054 0.7442 0.1935 1\n Na Na4 1 0.6228 0.2487 0.4045 1\n Na Na5 1 0.1111 0.7444 0.4068 1\n Co Co6 1 0.9090 0.5074 0.7999 1\n Co Co7 1 0.3977 0.0153 0.8002 1\n Co Co8 1 0.4961 0.4981 0.9960 1\n Co Co9 1 0.9946 0.9903 0.9985 1\n Co Co10 1 0.3000 0.4981 0.6038 1\n Co Co11 1 0.7975 0.9901 0.6024 1\n Co Co12 1 0.6049 0.0030 0.2047 1\n Co Co13 1 0.0986 0.5021 0.1958 1\n Co Co14 1 0.1995 0.0027 0.3942 1\n Co Co15 1 0.7027 0.5020 0.4041 1\n O O16 1 0.0883 0.0943 0.7998 1\n O O17 1 0.5889 0.5857 0.8000 1\n O O18 1 0.2096 0.4160 0.7999 1\n O O19 1 0.6838 0.9076 0.8012 1\n O O20 1 0.3060 0.0928 0.2140 1\n O O21 1 0.7865 0.5869 0.2001 1\n O O22 1 0.8928 0.0924 0.3847 1\n O O23 1 0.3865 0.5870 0.4001 1\n O O24 1 0.7078 0.0948 0.0185 1\n O O25 1 0.2116 0.5950 0.9881 1\n O O26 1 0.4911 0.0946 0.5820 1\n O O27 1 0.0234 0.5949 0.6120 1\n O O28 1 0.8112 0.4161 0.9954 1\n O O29 1 0.3252 0.9108 0.0184 1\n O O30 1 0.6155 0.4160 0.6043 1\n O O31 1 0.1064 0.9103 0.5828 1\n O O32 1 0.0045 0.4076 0.4161 1\n O O33 1 0.4870 0.9082 0.3823 1\n O O34 1 0.3882 0.4077 0.1837 1\n O O35 1 0.9053 0.9075 0.2170 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Co10O19\n_chemical_formula_sum \"Na6 Co10 O19\"\n_cell_length_a 4.9458\n_cell_length_b 11.2814\n_cell_length_c 7.7873\n_cell_angle_alpha 87.6194\n_cell_angle_beta 108.5299\n_cell_angle_gamma 97.6043\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8121 0.2514 0.8000 1.0000\n Na Na2 1.0000 0.3179 0.7508 0.8002 1.0000\n Na Na3 1.0000 0.0188 0.2491 0.1949 1.0000\n Na Na4 1.0000 0.5054 0.7442 0.1935 1.0000\n Na Na5 1.0000 0.6228 0.2487 0.4045 1.0000\n Na Na6 1.0000 0.1111 0.7444 0.4068 1.0000\n Co Co1 1.0000 0.9090 0.5074 0.7999 1.0000\n Co Co2 1.0000 0.3977 0.0153 0.8002 1.0000\n Co Co3 1.0000 0.4961 0.4981 0.9960 1.0000\n Co Co4 1.0000 0.9946 0.9903 0.9985 1.0000\n Co Co5 1.0000 0.3000 0.4981 0.6038 1.0000\n Co Co6 1.0000 0.7975 0.9901 0.6024 1.0000\n Co Co7 1.0000 0.6049 0.0030 0.2047 1.0000\n Co Co8 1.0000 0.0986 0.5021 0.1958 1.0000\n Co Co9 1.0000 0.1995 0.0027 0.3942 1.0000\n Co Co10 1.0000 0.7027 0.5020 0.4041 1.0000\n O O1 1.0000 0.0883 0.0943 0.7998 1.0000\n O O2 1.0000 0.5889 0.5857 0.8000 1.0000\n O O3 1.0000 0.2096 0.4160 0.7999 1.0000\n O O4 1.0000 0.6838 0.9076 0.8012 1.0000\n O O5 1.0000 0.3060 0.0928 0.2140 1.0000\n O O6 1.0000 0.7865 0.5869 0.2001 1.0000\n O O7 1.0000 0.8928 0.0924 0.3847 1.0000\n O O8 1.0000 0.3865 0.5870 0.4001 1.0000\n O O9 1.0000 0.7078 0.0948 0.0185 1.0000\n O O10 1.0000 0.2116 0.5950 0.9881 1.0000\n O O11 1.0000 0.4911 0.0946 0.5820 1.0000\n O O12 1.0000 0.0234 0.5949 0.6120 1.0000\n O O13 1.0000 0.8112 0.4161 0.9954 1.0000\n O O14 1.0000 0.3252 0.9108 0.0184 1.0000\n O O15 1.0000 0.6155 0.4160 0.6043 1.0000\n O O16 1.0000 0.1064 0.9103 0.5828 1.0000\n O O17 1.0000 0.4870 0.9082 0.3823 1.0000\n O O18 1.0000 0.3882 0.4077 0.1837 1.0000\n O O19 1.0000 0.9053 0.9075 0.2170 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3Mn2P2O8F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4736\n_cell_length_b 6.4440\n_cell_length_c 6.9753\n_cell_angle_alpha 61.1512\n_cell_angle_beta 62.0806\n_cell_angle_gamma 88.3183\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn2P2O8F3\n_chemical_formula_sum 'Li3 Mn2 P2 O8 F3'\n_cell_volume 217.8185\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2080 0.2372 0.0053 1\n Li Li1 1 0.2319 0.7088 0.0597 1\n Li Li2 1 0.7581 0.7897 0.0034 1\n Mn Mn3 1 0.2033 0.1954 0.6014 1\n Mn Mn4 1 0.8055 0.8106 0.3842 1\n P P5 1 0.7590 0.2418 0.4994 1\n P P6 1 0.2606 0.7428 0.4967 1\n O O7 1 0.8605 0.1532 0.3101 1\n O O8 1 0.4782 0.1527 0.6726 1\n O O9 1 0.8548 0.1381 0.6861 1\n O O10 1 0.8468 0.5243 0.3241 1\n O O11 1 0.1765 0.4596 0.6846 1\n O O12 1 0.5369 0.8289 0.3089 1\n O O13 1 0.1537 0.8304 0.3217 1\n O O14 1 0.1763 0.8503 0.6712 1\n F F15 1 0.0085 0.9746 0.0167 1\n F F16 1 0.3399 0.4322 0.2236 1\n F F17 1 0.6166 0.6545 0.7304 1\n", + "output": "data_image0\n_chemical_formula_structural Li3Mn2P2O7F3\n_chemical_formula_sum \"Li3 Mn2 P2 O7 F3\"\n_cell_length_a 6.4736\n_cell_length_b 6.4440\n_cell_length_c 6.9753\n_cell_angle_alpha 61.1512\n_cell_angle_beta 62.0806\n_cell_angle_gamma 88.3183\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2080 0.2372 0.0053 1.0000\n Li Li2 1.0000 0.2319 0.7088 0.0597 1.0000\n Li Li3 1.0000 0.7581 0.7897 0.0034 1.0000\n Mn Mn1 1.0000 0.2033 0.1954 0.6014 1.0000\n Mn Mn2 1.0000 0.8055 0.8106 0.3842 1.0000\n P P1 1.0000 0.7590 0.2418 0.4994 1.0000\n P P2 1.0000 0.2606 0.7428 0.4967 1.0000\n O O1 1.0000 0.8605 0.1532 0.3101 1.0000\n O O2 1.0000 0.8548 0.1381 0.6861 1.0000\n O O3 1.0000 0.8468 0.5243 0.3241 1.0000\n O O4 1.0000 0.1765 0.4596 0.6846 1.0000\n O O5 1.0000 0.5369 0.8289 0.3089 1.0000\n O O6 1.0000 0.1537 0.8304 0.3217 1.0000\n O O7 1.0000 0.1763 0.8503 0.6712 1.0000\n F F1 1.0000 0.0085 0.9746 0.0167 1.0000\n F F2 1.0000 0.3399 0.4322 0.2236 1.0000\n F F3 1.0000 0.6166 0.6545 0.7304 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiVPO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4915\n_cell_length_b 7.2763\n_cell_length_c 11.5053\n_cell_angle_alpha 86.0259\n_cell_angle_beta 75.0830\n_cell_angle_gamma 109.6792\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVPO5\n_chemical_formula_sum 'Li4 V4 P4 O20'\n_cell_volume 412.0926\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9887 0.4088 0.1960 1\n Li Li1 1 0.4889 0.9086 0.6964 1\n Li Li2 1 0.5111 0.0914 0.3036 1\n Li Li3 1 0.0113 0.5912 0.8040 1\n V V4 1 0.3855 0.3416 0.9428 1\n V V5 1 0.6147 0.6582 0.0571 1\n V V6 1 0.8852 0.8418 0.4429 1\n V V7 1 0.1146 0.1583 0.5571 1\n P P8 1 0.0412 0.9947 0.1641 1\n P P9 1 0.5413 0.4948 0.6641 1\n P P10 1 0.4587 0.5053 0.3359 1\n P P11 1 0.9587 0.0052 0.8360 1\n O O12 1 0.6382 0.3860 0.3009 1\n O O13 1 0.1384 0.8861 0.8012 1\n O O14 1 0.8616 0.1139 0.1988 1\n O O15 1 0.3619 0.6141 0.6991 1\n O O16 1 0.7709 0.0110 0.5121 1\n O O17 1 0.2711 0.5108 0.0120 1\n O O18 1 0.7292 0.4890 0.9879 1\n O O19 1 0.2289 0.9890 0.4879 1\n O O20 1 0.9046 0.7996 0.1210 1\n O O21 1 0.4044 0.2999 0.6209 1\n O O22 1 0.5955 0.7001 0.3790 1\n O O23 1 0.0954 0.2004 0.8790 1\n O O24 1 0.1348 0.9391 0.2768 1\n O O25 1 0.6350 0.4387 0.7767 1\n O O26 1 0.3651 0.5613 0.2232 1\n O O27 1 0.8651 0.0609 0.7232 1\n O O28 1 0.3128 0.1211 0.0639 1\n O O29 1 0.8128 0.6212 0.5639 1\n O O30 1 0.1871 0.3788 0.4361 1\n O O31 1 0.6872 0.8788 0.9362 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V4P4O19\n_chemical_formula_sum \"Li4 V4 P4 O19\"\n_cell_length_a 5.4915\n_cell_length_b 7.2763\n_cell_length_c 11.5053\n_cell_angle_alpha 86.0259\n_cell_angle_beta 75.0830\n_cell_angle_gamma 109.6792\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9887 0.4088 0.1960 1.0000\n Li Li2 1.0000 0.4889 0.9086 0.6964 1.0000\n Li Li3 1.0000 0.5111 0.0914 0.3036 1.0000\n Li Li4 1.0000 0.0113 0.5912 0.8040 1.0000\n V V1 1.0000 0.3855 0.3416 0.9428 1.0000\n V V2 1.0000 0.6147 0.6582 0.0571 1.0000\n V V3 1.0000 0.8852 0.8418 0.4429 1.0000\n V V4 1.0000 0.1146 0.1583 0.5571 1.0000\n P P1 1.0000 0.0412 0.9947 0.1641 1.0000\n P P2 1.0000 0.5413 0.4948 0.6641 1.0000\n P P3 1.0000 0.4587 0.5053 0.3359 1.0000\n P P4 1.0000 0.9587 0.0052 0.8360 1.0000\n O O1 1.0000 0.6382 0.3860 0.3009 1.0000\n O O2 1.0000 0.1384 0.8861 0.8012 1.0000\n O O3 1.0000 0.8616 0.1139 0.1988 1.0000\n O O4 1.0000 0.3619 0.6141 0.6991 1.0000\n O O5 1.0000 0.7709 0.0110 0.5121 1.0000\n O O6 1.0000 0.2711 0.5108 0.0120 1.0000\n O O7 1.0000 0.7292 0.4890 0.9879 1.0000\n O O8 1.0000 0.2289 0.9890 0.4879 1.0000\n O O9 1.0000 0.9046 0.7996 0.1210 1.0000\n O O10 1.0000 0.4044 0.2999 0.6209 1.0000\n O O11 1.0000 0.5955 0.7001 0.3790 1.0000\n O O12 1.0000 0.0954 0.2004 0.8790 1.0000\n O O13 1.0000 0.1348 0.9391 0.2768 1.0000\n O O14 1.0000 0.6350 0.4387 0.7767 1.0000\n O O15 1.0000 0.3651 0.5613 0.2232 1.0000\n O O16 1.0000 0.8651 0.0610 0.7232 1.0000\n O O17 1.0000 0.3128 0.1211 0.0639 1.0000\n O O18 1.0000 0.8128 0.6212 0.5639 1.0000\n O O19 1.0000 0.6872 0.8788 0.9362 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KMnIO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1259\n_cell_length_b 5.1319\n_cell_length_c 24.4442\n_cell_angle_alpha 90.1688\n_cell_angle_beta 90.0796\n_cell_angle_gamma 120.3227\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnIO6\n_chemical_formula_sum 'K4 Mn4 I4 O24'\n_cell_volume 555.0437\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6667 0.3332 0.1250 1\n K K1 1 0.6672 0.3347 0.3751 1\n K K2 1 0.6654 0.3321 0.6249 1\n K K3 1 0.6669 0.3333 0.8749 1\n Mn Mn4 1 0.3242 0.6713 0.5000 1\n Mn Mn5 1 0.3335 0.6662 0.7500 1\n Mn Mn6 1 0.3330 0.6669 1.0000 1\n Mn Mn7 1 0.3329 0.6669 0.2500 1\n I I8 1 0.0004 0.9998 1.0000 1\n I I9 1 0.0004 0.9999 0.2500 1\n I I10 1 0.9996 0.0002 0.5000 1\n I I11 1 0.0005 0.9998 0.7500 1\n O O12 1 0.0446 0.3273 0.2058 1\n O O13 1 0.0723 0.3422 0.4552 1\n O O14 1 0.0464 0.3289 0.7059 1\n O O15 1 0.0444 0.3273 0.9558 1\n O O16 1 0.2835 0.9542 0.2059 1\n O O17 1 0.2790 0.9452 0.4554 1\n O O18 1 0.2822 0.9508 0.7059 1\n O O19 1 0.2834 0.9543 0.9559 1\n O O20 1 0.2851 0.3308 0.0441 1\n O O21 1 0.2853 0.3308 0.2942 1\n O O22 1 0.2688 0.3257 0.5456 1\n O O23 1 0.2843 0.3344 0.7942 1\n O O24 1 0.6695 0.7149 0.2059 1\n O O25 1 0.6729 0.7311 0.4545 1\n O O26 1 0.6659 0.7159 0.7058 1\n O O27 1 0.6694 0.7148 0.9558 1\n O O28 1 0.6722 0.9556 0.0442 1\n O O29 1 0.6723 0.9558 0.2942 1\n O O30 1 0.6597 0.9296 0.5447 1\n O O31 1 0.6706 0.9531 0.7941 1\n O O32 1 0.0454 0.7171 0.0441 1\n O O33 1 0.0454 0.7169 0.2941 1\n O O34 1 0.0574 0.7207 0.5448 1\n O O35 1 0.0492 0.7183 0.7941 1\n", + "output": "data_image0\n_chemical_formula_structural K4Mn4I4O23\n_chemical_formula_sum \"K4 Mn4 I4 O23\"\n_cell_length_a 5.1259\n_cell_length_b 5.1319\n_cell_length_c 24.4442\n_cell_angle_alpha 90.1688\n_cell_angle_beta 90.0796\n_cell_angle_gamma 120.3227\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6667 0.3332 0.1250 1.0000\n K K2 1.0000 0.6672 0.3347 0.3751 1.0000\n K K3 1.0000 0.6654 0.3321 0.6249 1.0000\n K K4 1.0000 0.6669 0.3333 0.8749 1.0000\n Mn Mn1 1.0000 0.3242 0.6713 0.5000 1.0000\n Mn Mn2 1.0000 0.3335 0.6662 0.7500 1.0000\n Mn Mn3 1.0000 0.3330 0.6669 1.0000 1.0000\n Mn Mn4 1.0000 0.3329 0.6669 0.2500 1.0000\n I I1 1.0000 0.0004 0.9998 1.0000 1.0000\n I I2 1.0000 0.0004 0.9999 0.2500 1.0000\n I I3 1.0000 0.9996 0.0002 0.5000 1.0000\n I I4 1.0000 0.0005 0.9997 0.7500 1.0000\n O O1 1.0000 0.0446 0.3273 0.2058 1.0000\n O O2 1.0000 0.0723 0.3422 0.4552 1.0000\n O O3 1.0000 0.0464 0.3289 0.7059 1.0000\n O O4 1.0000 0.0444 0.3273 0.9558 1.0000\n O O5 1.0000 0.2835 0.9542 0.2059 1.0000\n O O6 1.0000 0.2790 0.9452 0.4554 1.0000\n O O7 1.0000 0.2822 0.9508 0.7059 1.0000\n O O8 1.0000 0.2834 0.9543 0.9559 1.0000\n O O9 1.0000 0.2851 0.3308 0.0441 1.0000\n O O10 1.0000 0.2853 0.3308 0.2942 1.0000\n O O11 1.0000 0.2688 0.3257 0.5456 1.0000\n O O12 1.0000 0.2843 0.3344 0.7942 1.0000\n O O13 1.0000 0.6695 0.7149 0.2059 1.0000\n O O14 1.0000 0.6729 0.7311 0.4545 1.0000\n O O15 1.0000 0.6659 0.7159 0.7058 1.0000\n O O16 1.0000 0.6694 0.7148 0.9558 1.0000\n O O17 1.0000 0.6723 0.9558 0.2942 1.0000\n O O18 1.0000 0.6597 0.9296 0.5447 1.0000\n O O19 1.0000 0.6706 0.9531 0.7941 1.0000\n O O20 1.0000 0.0454 0.7171 0.0441 1.0000\n O O21 1.0000 0.0454 0.7169 0.2941 1.0000\n O O22 1.0000 0.0574 0.7207 0.5448 1.0000\n O O23 1.0000 0.0492 0.7183 0.7941 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 34 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaFeTeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2702\n_cell_length_b 10.4295\n_cell_length_c 9.1242\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9999\n_cell_angle_gamma 89.9695\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaFeTeO6\n_chemical_formula_sum 'La4 Fe4 Te4 O24'\n_cell_volume 501.5087\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0000 0.5000 0.0000 1\n La La1 1 0.5000 0.5000 0.5000 1\n La La2 1 0.0000 1.0000 0.0000 1\n La La3 1 0.5000 0.0000 0.5000 1\n Fe Fe4 1 0.5000 0.7500 0.8335 1\n Fe Fe5 1 0.0000 0.2500 0.6665 1\n Fe Fe6 1 1.0000 0.7500 0.3335 1\n Fe Fe7 1 0.5000 0.2500 0.1664 1\n Te Te8 1 0.0000 0.7500 0.6672 1\n Te Te9 1 0.5000 0.7500 0.1673 1\n Te Te10 1 0.0000 0.2500 0.3328 1\n Te Te11 1 0.5000 0.2500 0.8327 1\n O O12 1 0.6953 0.6441 0.6827 1\n O O13 1 0.1953 0.6441 0.1827 1\n O O14 1 0.6953 0.1441 0.3173 1\n O O15 1 0.1953 0.1441 0.8174 1\n O O16 1 0.3047 0.3559 0.3173 1\n O O17 1 0.8047 0.3559 0.8174 1\n O O18 1 0.3047 0.8559 0.6827 1\n O O19 1 0.8047 0.8559 0.1827 1\n O O20 1 0.1756 0.6441 0.8119 1\n O O21 1 0.6756 0.6441 0.3119 1\n O O22 1 0.1756 0.1441 0.1881 1\n O O23 1 0.6756 0.1441 0.6881 1\n O O24 1 0.8244 0.3559 0.1881 1\n O O25 1 0.3244 0.3559 0.6881 1\n O O26 1 0.8244 0.8559 0.8119 1\n O O27 1 0.3244 0.8559 0.3119 1\n O O28 1 0.1303 0.6446 0.5069 1\n O O29 1 0.6303 0.6446 0.0069 1\n O O30 1 0.1303 0.1446 0.4931 1\n O O31 1 0.6303 0.1446 0.9931 1\n O O32 1 0.8697 0.3554 0.4931 1\n O O33 1 0.3697 0.3554 0.9931 1\n O O34 1 0.8697 0.8554 0.5069 1\n O O35 1 0.3697 0.8554 0.0069 1\n", + "output": "data_image0\n_chemical_formula_structural La4Fe4Te4O23\n_chemical_formula_sum \"La4 Fe4 Te4 O23\"\n_cell_length_a 5.2702\n_cell_length_b 10.4295\n_cell_length_c 9.1242\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9999\n_cell_angle_gamma 89.9695\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 1e-06 0.5000 9e-06 1.0000\n La La2 1.0000 0.5000 0.5000 0.5000 1.0000\n La La3 1.0000 0.0000 1.0000 6e-06 1.0000\n La La4 1.0000 0.5000 2e-06 0.5000 1.0000\n Fe Fe1 1.0000 0.5000 0.7500 0.8335 1.0000\n Fe Fe2 1.0000 0.0000 0.2500 0.6665 1.0000\n Fe Fe3 1.0000 1.0000 0.7500 0.3335 1.0000\n Fe Fe4 1.0000 0.5000 0.2500 0.1664 1.0000\n Te Te1 1.0000 0.0000 0.7500 0.6672 1.0000\n Te Te2 1.0000 0.5000 0.7500 0.1672 1.0000\n Te Te3 1.0000 1e-06 0.2500 0.3328 1.0000\n Te Te4 1.0000 0.5000 0.2500 0.8327 1.0000\n O O1 1.0000 0.6953 0.6441 0.6827 1.0000\n O O2 1.0000 0.1953 0.6441 0.1827 1.0000\n O O3 1.0000 0.6953 0.1441 0.3173 1.0000\n O O4 1.0000 0.1953 0.1441 0.8174 1.0000\n O O5 1.0000 0.3047 0.3559 0.3173 1.0000\n O O6 1.0000 0.8047 0.3559 0.8174 1.0000\n O O7 1.0000 0.3047 0.8559 0.6827 1.0000\n O O8 1.0000 0.8047 0.8559 0.1827 1.0000\n O O9 1.0000 0.1756 0.6441 0.8119 1.0000\n O O10 1.0000 0.6756 0.6441 0.3119 1.0000\n O O11 1.0000 0.1756 0.1441 0.1881 1.0000\n O O12 1.0000 0.6756 0.1441 0.6881 1.0000\n O O13 1.0000 0.8244 0.3559 0.1881 1.0000\n O O14 1.0000 0.3244 0.3559 0.6881 1.0000\n O O15 1.0000 0.8244 0.8559 0.8119 1.0000\n O O16 1.0000 0.3244 0.8559 0.3119 1.0000\n O O17 1.0000 0.1303 0.6446 0.5069 1.0000\n O O18 1.0000 0.6303 0.6446 0.0069 1.0000\n O O19 1.0000 0.1303 0.1446 0.4931 1.0000\n O O20 1.0000 0.6303 0.1446 0.9931 1.0000\n O O21 1.0000 0.8697 0.3554 0.4931 1.0000\n O O22 1.0000 0.3697 0.3554 0.9931 1.0000\n O O23 1.0000 0.3697 0.8554 0.0069 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3Mn3TeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2750\n_cell_length_b 6.2734\n_cell_length_c 10.4253\n_cell_angle_alpha 105.7852\n_cell_angle_beta 105.7052\n_cell_angle_gamma 60.9952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn3TeO8\n_chemical_formula_sum 'Li6 Mn6 Te2 O16'\n_cell_volume 340.6573\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2152 0.7582 0.7382 1\n Li Li1 1 0.7853 0.2408 0.2618 1\n Li Li2 1 0.7518 0.7465 0.7500 1\n Li Li3 1 0.2482 0.2530 0.2501 1\n Li Li4 1 0.2608 0.7162 0.2380 1\n Li Li5 1 0.7397 0.2837 0.7620 1\n Mn Mn6 1 0.9991 0.5004 0.0001 1\n Mn Mn7 1 0.5005 0.0001 0.5003 1\n Mn Mn8 1 0.4995 0.0003 0.9998 1\n Mn Mn9 1 0.0006 0.0002 0.5004 1\n Mn Mn10 1 0.4994 0.4998 0.9998 1\n Mn Mn11 1 0.0003 0.5000 0.5000 1\n Te Te12 1 0.5003 0.5000 0.5000 1\n Te Te13 1 0.9997 0.0001 0.9999 1\n O O14 1 0.6723 0.6152 0.8964 1\n O O15 1 0.1150 0.1720 0.3966 1\n O O16 1 0.8858 0.8280 0.6036 1\n O O17 1 0.3268 0.3850 0.1036 1\n O O18 1 0.1636 0.6011 0.3925 1\n O O19 1 0.6737 0.1110 0.8872 1\n O O20 1 0.5959 0.6148 0.3791 1\n O O21 1 0.1135 0.0985 0.8797 1\n O O22 1 0.1018 0.6639 0.8913 1\n O O23 1 0.6109 0.1737 0.3871 1\n O O24 1 0.3258 0.8890 0.1125 1\n O O25 1 0.8369 0.3991 0.6076 1\n O O26 1 0.8858 0.9016 0.1200 1\n O O27 1 0.4046 0.3853 0.6210 1\n O O28 1 0.3899 0.8262 0.6131 1\n O O29 1 0.8974 0.3361 0.1085 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn5Te2O16\n_chemical_formula_sum \"Li6 Mn5 Te2 O16\"\n_cell_length_a 6.2750\n_cell_length_b 6.2734\n_cell_length_c 10.4253\n_cell_angle_alpha 105.7852\n_cell_angle_beta 105.7052\n_cell_angle_gamma 60.9952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2152 0.7582 0.7382 1.0000\n Li Li2 1.0000 0.7853 0.2408 0.2618 1.0000\n Li Li3 1.0000 0.7518 0.7465 0.7500 1.0000\n Li Li4 1.0000 0.2482 0.2530 0.2501 1.0000\n Li Li5 1.0000 0.2608 0.7162 0.2380 1.0000\n Li Li6 1.0000 0.7397 0.2837 0.7620 1.0000\n Mn Mn1 1.0000 0.5005 0.0001 0.5003 1.0000\n Mn Mn2 1.0000 0.4995 0.0003 0.9998 1.0000\n Mn Mn3 1.0000 0.0006 0.0002 0.5004 1.0000\n Mn Mn4 1.0000 0.4994 0.4998 0.9998 1.0000\n Mn Mn5 1.0000 0.0003 0.5000 0.5000 1.0000\n Te Te1 1.0000 0.5003 0.5000 0.5000 1.0000\n Te Te2 1.0000 0.9997 0.0001 0.9999 1.0000\n O O1 1.0000 0.6723 0.6152 0.8964 1.0000\n O O2 1.0000 0.1150 0.1720 0.3966 1.0000\n O O3 1.0000 0.8858 0.8280 0.6036 1.0000\n O O4 1.0000 0.3268 0.3850 0.1036 1.0000\n O O5 1.0000 0.1636 0.6011 0.3925 1.0000\n O O6 1.0000 0.6737 0.1110 0.8872 1.0000\n O O7 1.0000 0.5959 0.6148 0.3791 1.0000\n O O8 1.0000 0.1135 0.0985 0.8797 1.0000\n O O9 1.0000 0.1018 0.6639 0.8913 1.0000\n O O10 1.0000 0.6109 0.1737 0.3871 1.0000\n O O11 1.0000 0.3258 0.8890 0.1125 1.0000\n O O12 1.0000 0.8369 0.3991 0.6076 1.0000\n O O13 1.0000 0.8858 0.9016 0.1200 1.0000\n O O14 1.0000 0.4046 0.3853 0.6210 1.0000\n O O15 1.0000 0.3899 0.8262 0.6131 1.0000\n O O16 1.0000 0.8974 0.3361 0.1085 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2YNi3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5640\n_cell_length_b 12.1673\n_cell_length_c 5.5640\n_cell_angle_alpha 76.9681\n_cell_angle_beta 90.7648\n_cell_angle_gamma 76.9678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YNi3O7\n_chemical_formula_sum 'Ba4 Y2 Ni6 O14'\n_cell_volume 356.7008\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5912 0.8177 0.0912 1\n Ba Ba1 1 0.0912 0.8177 0.5912 1\n Ba Ba2 1 0.9088 0.1823 0.4088 1\n Ba Ba3 1 0.4088 0.1823 0.9088 1\n Y Y4 1 0.7500 0.5000 0.2500 1\n Y Y5 1 0.2500 0.5000 0.7500 1\n Ni Ni6 1 0.5000 0.9999 0.5000 1\n Ni Ni7 1 0.0000 1.0000 0.0000 1\n Ni Ni8 1 0.6707 0.6588 0.6707 1\n Ni Ni9 1 0.1713 0.6574 0.1714 1\n Ni Ni10 1 0.3293 0.3412 0.3293 1\n Ni Ni11 1 0.8286 0.3427 0.8286 1\n O O12 1 0.7632 1.0000 0.2369 1\n O O13 1 0.2368 1.0000 0.7632 1\n O O14 1 0.4377 0.6237 0.4377 1\n O O15 1 0.9385 0.6237 0.9385 1\n O O16 1 0.0615 0.3763 0.0615 1\n O O17 1 0.5623 0.3763 0.5623 1\n O O18 1 0.9386 0.6239 0.4375 1\n O O19 1 0.4375 0.6239 0.9386 1\n O O20 1 0.5625 0.3761 0.0614 1\n O O21 1 0.0614 0.3761 0.5625 1\n O O22 1 0.5817 0.8364 0.5817 1\n O O23 1 0.0811 0.8379 0.0811 1\n O O24 1 0.4182 0.1636 0.4183 1\n O O25 1 0.9189 0.1621 0.9189 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Y2Ni6O13\n_chemical_formula_sum \"Ba4 Y2 Ni6 O13\"\n_cell_length_a 5.5640\n_cell_length_b 12.1673\n_cell_length_c 5.5640\n_cell_angle_alpha 76.9681\n_cell_angle_beta 90.7648\n_cell_angle_gamma 76.9678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5912 0.8177 0.0912 1.0000\n Ba Ba2 1.0000 0.0912 0.8177 0.5912 1.0000\n Ba Ba3 1.0000 0.9088 0.1823 0.4088 1.0000\n Ba Ba4 1.0000 0.4088 0.1823 0.9088 1.0000\n Y Y1 1.0000 0.7500 0.5000 0.2500 1.0000\n Y Y2 1.0000 0.2500 0.5000 0.7500 1.0000\n Ni Ni1 1.0000 0.5000 0.9999 0.5000 1.0000\n Ni Ni2 1.0000 0.0000 1.0000 0.0000 1.0000\n Ni Ni3 1.0000 0.6707 0.6588 0.6707 1.0000\n Ni Ni4 1.0000 0.1713 0.6574 0.1714 1.0000\n Ni Ni5 1.0000 0.3293 0.3412 0.3293 1.0000\n Ni Ni6 1.0000 0.8286 0.3427 0.8286 1.0000\n O O1 1.0000 0.7632 1.0000 0.2369 1.0000\n O O2 1.0000 0.2368 1.0000 0.7632 1.0000\n O O3 1.0000 0.4377 0.6237 0.4377 1.0000\n O O4 1.0000 0.9385 0.6237 0.9385 1.0000\n O O5 1.0000 0.0615 0.3763 0.0615 1.0000\n O O6 1.0000 0.9386 0.6239 0.4375 1.0000\n O O7 1.0000 0.4375 0.6239 0.9386 1.0000\n O O8 1.0000 0.5625 0.3761 0.0614 1.0000\n O O9 1.0000 0.0614 0.3761 0.5625 1.0000\n O O10 1.0000 0.5817 0.8364 0.5817 1.0000\n O O11 1.0000 0.0811 0.8379 0.0811 1.0000\n O O12 1.0000 0.4182 0.1636 0.4183 1.0000\n O O13 1.0000 0.9189 0.1621 0.9189 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Ti2Mn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1560\n_cell_length_b 10.1057\n_cell_length_c 8.2102\n_cell_angle_alpha 113.5704\n_cell_angle_beta 97.8501\n_cell_angle_gamma 98.4789\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Ti2Mn3O10\n_chemical_formula_sum 'Li4 Ti4 Mn6 O20'\n_cell_volume 378.6867\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2397 0.4587 0.4028 1\n Li Li1 1 0.2395 0.9588 0.4027 1\n Li Li2 1 0.7675 0.0387 0.5935 1\n Li Li3 1 0.7669 0.5388 0.5931 1\n Ti Ti4 1 0.1305 0.3428 0.6816 1\n Ti Ti5 1 0.1311 0.8426 0.6818 1\n Ti Ti6 1 0.8609 0.1521 0.3201 1\n Ti Ti7 1 0.8613 0.6523 0.3202 1\n Mn Mn8 1 0.9956 0.7491 0.9969 1\n Mn Mn9 1 0.6938 0.9428 0.8968 1\n Mn Mn10 1 0.3039 0.5604 0.1050 1\n Mn Mn11 1 0.9956 0.2490 0.9970 1\n Mn Mn12 1 0.6934 0.4428 0.8969 1\n Mn Mn13 1 0.3042 0.0606 0.1050 1\n O O14 1 0.0089 0.0405 0.8506 1\n O O15 1 0.0087 0.5406 0.8508 1\n O O16 1 0.9545 0.4579 0.1255 1\n O O17 1 0.9546 0.9578 0.1253 1\n O O18 1 0.3519 0.3643 0.9355 1\n O O19 1 0.3522 0.8644 0.9355 1\n O O20 1 0.6500 0.1345 0.0655 1\n O O21 1 0.6497 0.6346 0.0659 1\n O O22 1 0.0950 0.1455 0.5171 1\n O O23 1 0.0953 0.6454 0.5172 1\n O O24 1 0.9231 0.3562 0.4845 1\n O O25 1 0.9239 0.8562 0.4848 1\n O O26 1 0.1783 0.2411 0.2106 1\n O O27 1 0.1783 0.7411 0.2106 1\n O O28 1 0.8179 0.2646 0.7825 1\n O O29 1 0.8179 0.7645 0.7825 1\n O O30 1 0.4749 0.4362 0.6875 1\n O O31 1 0.4753 0.9362 0.6876 1\n O O32 1 0.5526 0.0645 0.3435 1\n O O33 1 0.5529 0.5645 0.3435 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ti4Mn5O20\n_chemical_formula_sum \"Li4 Ti4 Mn5 O20\"\n_cell_length_a 5.1560\n_cell_length_b 10.1057\n_cell_length_c 8.2102\n_cell_angle_alpha 113.5704\n_cell_angle_beta 97.8501\n_cell_angle_gamma 98.4789\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2397 0.4587 0.4028 1.0000\n Li Li2 1.0000 0.2395 0.9588 0.4027 1.0000\n Li Li3 1.0000 0.7675 0.0387 0.5935 1.0000\n Li Li4 1.0000 0.7669 0.5388 0.5931 1.0000\n Ti Ti1 1.0000 0.1305 0.3428 0.6816 1.0000\n Ti Ti2 1.0000 0.1311 0.8426 0.6818 1.0000\n Ti Ti3 1.0000 0.8609 0.1521 0.3201 1.0000\n Ti Ti4 1.0000 0.8613 0.6523 0.3202 1.0000\n Mn Mn1 1.0000 0.9956 0.7491 0.9969 1.0000\n Mn Mn2 1.0000 0.6938 0.9428 0.8968 1.0000\n Mn Mn3 1.0000 0.9956 0.2490 0.9970 1.0000\n Mn Mn4 1.0000 0.6934 0.4428 0.8969 1.0000\n Mn Mn5 1.0000 0.3042 0.0606 0.1050 1.0000\n O O1 1.0000 0.0089 0.0405 0.8506 1.0000\n O O2 1.0000 0.0087 0.5406 0.8508 1.0000\n O O3 1.0000 0.9545 0.4579 0.1255 1.0000\n O O4 1.0000 0.9546 0.9578 0.1253 1.0000\n O O5 1.0000 0.3519 0.3643 0.9355 1.0000\n O O6 1.0000 0.3522 0.8644 0.9355 1.0000\n O O7 1.0000 0.6500 0.1345 0.0655 1.0000\n O O8 1.0000 0.6497 0.6346 0.0659 1.0000\n O O9 1.0000 0.0950 0.1455 0.5171 1.0000\n O O10 1.0000 0.0953 0.6454 0.5172 1.0000\n O O11 1.0000 0.9231 0.3562 0.4845 1.0000\n O O12 1.0000 0.9239 0.8562 0.4848 1.0000\n O O13 1.0000 0.1783 0.2411 0.2106 1.0000\n O O14 1.0000 0.1783 0.7411 0.2106 1.0000\n O O15 1.0000 0.8179 0.2646 0.7825 1.0000\n O O16 1.0000 0.8179 0.7645 0.7825 1.0000\n O O17 1.0000 0.4749 0.4362 0.6875 1.0000\n O O18 1.0000 0.4753 0.9362 0.6876 1.0000\n O O19 1.0000 0.5526 0.0645 0.3435 1.0000\n O O20 1.0000 0.5529 0.5645 0.3435 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Cr3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0069\n_cell_length_b 5.9538\n_cell_length_c 10.7091\n_cell_angle_alpha 89.7507\n_cell_angle_beta 106.3011\n_cell_angle_gamma 120.2863\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cr3SnO8\n_chemical_formula_sum 'Li4 Cr6 Sn2 O16'\n_cell_volume 313.0463\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1239 0.0655 0.1813 1\n Li Li1 1 0.1230 0.5656 0.6813 1\n Li Li2 1 0.8770 0.4344 0.3188 1\n Li Li3 1 0.8761 0.9344 0.8187 1\n Cr Cr4 1 0.5001 0.0000 1.0000 1\n Cr Cr5 1 0.0001 0.0003 0.5000 1\n Cr Cr6 1 1.0000 0.5000 0.0000 1\n Cr Cr7 1 0.5001 0.9999 0.5001 1\n Cr Cr8 1 0.4998 0.5000 0.0000 1\n Cr Cr9 1 0.4999 0.5000 0.4999 1\n Sn Sn10 1 0.5043 0.2501 0.7500 1\n Sn Sn11 1 0.4957 0.7500 0.2500 1\n O O12 1 0.2765 0.1487 0.3997 1\n O O13 1 0.2718 0.6488 0.8997 1\n O O14 1 0.7281 0.3512 0.1003 1\n O O15 1 0.7235 0.8512 0.6003 1\n O O16 1 0.7178 0.3626 0.6140 1\n O O17 1 0.7136 0.8661 0.1130 1\n O O18 1 0.2569 0.9012 0.6155 1\n O O19 1 0.2597 0.4011 0.1155 1\n O O20 1 0.2655 0.3662 0.6130 1\n O O21 1 0.2588 0.8626 0.1140 1\n O O22 1 0.7413 0.1374 0.8860 1\n O O23 1 0.7345 0.6340 0.3870 1\n O O24 1 0.7402 0.5989 0.8846 1\n O O25 1 0.7430 0.0989 0.3845 1\n O O26 1 0.2865 0.1339 0.8871 1\n O O27 1 0.2821 0.6373 0.3860 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr6Sn2O15\n_chemical_formula_sum \"Li4 Cr6 Sn2 O15\"\n_cell_length_a 6.0069\n_cell_length_b 5.9538\n_cell_length_c 10.7091\n_cell_angle_alpha 89.7507\n_cell_angle_beta 106.3011\n_cell_angle_gamma 120.2863\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1239 0.0655 0.1813 1.0000\n Li Li2 1.0000 0.1230 0.5656 0.6813 1.0000\n Li Li3 1.0000 0.8770 0.4344 0.3188 1.0000\n Li Li4 1.0000 0.8761 0.9344 0.8187 1.0000\n Cr Cr1 1.0000 0.5001 0.0000 1.0000 1.0000\n Cr Cr2 1.0000 0.0001 0.0003 0.5000 1.0000\n Cr Cr3 1.0000 1.0000 0.5000 0.0000 1.0000\n Cr Cr4 1.0000 0.5001 0.9999 0.5001 1.0000\n Cr Cr5 1.0000 0.4998 0.5000 0.0000 1.0000\n Cr Cr6 1.0000 0.4999 0.5000 0.4999 1.0000\n Sn Sn1 1.0000 0.5043 0.2501 0.7500 1.0000\n Sn Sn2 1.0000 0.4957 0.7500 0.2500 1.0000\n O O1 1.0000 0.2765 0.1487 0.3997 1.0000\n O O2 1.0000 0.2718 0.6488 0.8997 1.0000\n O O3 1.0000 0.7281 0.3512 0.1003 1.0000\n O O4 1.0000 0.7235 0.8512 0.6003 1.0000\n O O5 1.0000 0.7178 0.3626 0.6140 1.0000\n O O6 1.0000 0.7136 0.8661 0.1130 1.0000\n O O7 1.0000 0.2569 0.9012 0.6155 1.0000\n O O8 1.0000 0.2597 0.4011 0.1155 1.0000\n O O9 1.0000 0.2655 0.3662 0.6130 1.0000\n O O10 1.0000 0.2588 0.8626 0.1140 1.0000\n O O11 1.0000 0.7413 0.1374 0.8860 1.0000\n O O12 1.0000 0.7345 0.6340 0.3870 1.0000\n O O13 1.0000 0.7402 0.5989 0.8846 1.0000\n O O14 1.0000 0.2865 0.1339 0.8871 1.0000\n O O15 1.0000 0.2821 0.6373 0.3860 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li6Mn(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2278\n_cell_length_b 14.7990\n_cell_length_c 6.1592\n_cell_angle_alpha 82.9714\n_cell_angle_beta 105.3287\n_cell_angle_gamma 94.8733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn(FeO3)2\n_chemical_formula_sum 'Li12 Mn2 Fe4 O12'\n_cell_volume 281.1909\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9900 0.3000 0.6863 1\n Li Li1 1 0.9941 0.8025 0.1866 1\n Li Li2 1 0.6378 0.3125 0.9614 1\n Li Li3 1 0.6351 0.8107 0.4626 1\n Li Li4 1 0.9665 0.1426 0.7959 1\n Li Li5 1 0.9787 0.6457 0.2964 1\n Li Li6 1 0.6632 0.4699 0.8521 1\n Li Li7 1 0.6542 0.9677 0.3512 1\n Li Li8 1 0.3321 0.1345 0.5160 1\n Li Li9 1 0.3318 0.6335 0.0173 1\n Li Li10 1 0.3007 0.4787 0.1311 1\n Li Li11 1 0.2976 0.9800 0.6298 1\n Mn Mn12 1 0.3149 0.8073 0.8245 1\n Mn Mn13 1 0.3136 0.3067 0.3233 1\n Fe Fe14 1 0.9866 0.4727 0.4951 1\n Fe Fe15 1 0.6501 0.6390 0.6581 1\n Fe Fe16 1 0.9798 0.9734 0.9897 1\n Fe Fe17 1 0.6467 0.1397 0.1523 1\n O O18 1 0.4891 0.3781 0.6375 1\n O O19 1 0.5030 0.8760 0.1417 1\n O O20 1 0.1374 0.2352 0.0069 1\n O O21 1 0.1268 0.7372 0.5073 1\n O O22 1 0.8407 0.2086 0.4708 1\n O O23 1 0.8375 0.7074 0.9679 1\n O O24 1 0.7912 0.4039 0.1752 1\n O O25 1 0.7912 0.9060 0.6799 1\n O O26 1 0.1533 0.0428 0.2974 1\n O O27 1 0.1734 0.5432 0.8085 1\n O O28 1 0.4563 0.0699 0.8408 1\n O O29 1 0.4826 0.5699 0.3532 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Mn2Fe4O11\n_chemical_formula_sum \"Li12 Mn2 Fe4 O11\"\n_cell_length_a 3.2278\n_cell_length_b 14.7990\n_cell_length_c 6.1592\n_cell_angle_alpha 82.9714\n_cell_angle_beta 105.3287\n_cell_angle_gamma 94.8733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9900 0.3000 0.6863 1.0000\n Li Li2 1.0000 0.9941 0.8025 0.1866 1.0000\n Li Li3 1.0000 0.6378 0.3125 0.9614 1.0000\n Li Li4 1.0000 0.6351 0.8107 0.4626 1.0000\n Li Li5 1.0000 0.9665 0.1426 0.7959 1.0000\n Li Li6 1.0000 0.9787 0.6457 0.2964 1.0000\n Li Li7 1.0000 0.6632 0.4699 0.8521 1.0000\n Li Li8 1.0000 0.6542 0.9677 0.3512 1.0000\n Li Li9 1.0000 0.3321 0.1345 0.5160 1.0000\n Li Li10 1.0000 0.3318 0.6335 0.0173 1.0000\n Li Li11 1.0000 0.3007 0.4787 0.1311 1.0000\n Li Li12 1.0000 0.2976 0.9800 0.6298 1.0000\n Mn Mn1 1.0000 0.3149 0.8073 0.8245 1.0000\n Mn Mn2 1.0000 0.3136 0.3067 0.3233 1.0000\n Fe Fe1 1.0000 0.9866 0.4727 0.4951 1.0000\n Fe Fe2 1.0000 0.6501 0.6390 0.6581 1.0000\n Fe Fe3 1.0000 0.9798 0.9734 0.9897 1.0000\n Fe Fe4 1.0000 0.6467 0.1397 0.1523 1.0000\n O O1 1.0000 0.4891 0.3781 0.6375 1.0000\n O O2 1.0000 0.5030 0.8760 0.1417 1.0000\n O O3 1.0000 0.1268 0.7372 0.5073 1.0000\n O O4 1.0000 0.8407 0.2086 0.4708 1.0000\n O O5 1.0000 0.8375 0.7074 0.9679 1.0000\n O O6 1.0000 0.7912 0.4039 0.1752 1.0000\n O O7 1.0000 0.7912 0.9060 0.6799 1.0000\n O O8 1.0000 0.1533 0.0428 0.2974 1.0000\n O O9 1.0000 0.1734 0.5432 0.8085 1.0000\n O O10 1.0000 0.4563 0.0699 0.8408 1.0000\n O O11 1.0000 0.4826 0.5699 0.3532 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Co4(CuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2335\n_cell_length_b 6.2273\n_cell_length_c 6.2339\n_cell_angle_alpha 71.7303\n_cell_angle_beta 109.7240\n_cell_angle_gamma 69.4588\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co4(CuO4)3\n_chemical_formula_sum 'Co4 Cu3 O12'\n_cell_volume 185.9440\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0001 0.5000 0.0001 1\n Co Co1 1 0.0001 1.0000 0.5000 1\n Co Co2 1 0.4999 0.5000 0.5000 1\n Co Co3 1 0.5000 0.0000 0.9999 1\n Cu Cu4 1 0.5002 0.9999 0.5001 1\n Cu Cu5 1 0.9999 0.5002 0.5000 1\n Cu Cu6 1 0.5000 0.4999 0.0001 1\n O O7 1 0.1792 0.1371 0.6736 1\n O O8 1 0.8206 0.8631 0.3263 1\n O O9 1 0.1825 0.5012 0.3195 1\n O O10 1 0.3141 0.1835 0.1343 1\n O O11 1 0.8639 0.2949 0.1924 1\n O O12 1 0.5032 0.3317 0.8044 1\n O O13 1 0.6915 0.1719 0.5249 1\n O O14 1 0.1363 0.7050 0.8076 1\n O O15 1 0.8173 0.4989 0.6805 1\n O O16 1 0.6860 0.8165 0.8657 1\n O O17 1 0.4969 0.6682 0.1956 1\n O O18 1 0.3085 0.8281 0.4750 1\n", + "output": "data_image0\n_chemical_formula_structural Co4Cu3O11\n_chemical_formula_sum \"Co4 Cu3 O11\"\n_cell_length_a 6.2335\n_cell_length_b 6.2273\n_cell_length_c 6.2339\n_cell_angle_alpha 71.7303\n_cell_angle_beta 109.7240\n_cell_angle_gamma 69.4588\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.0000 0.5000 0.0001 1.0000\n Co Co2 1.0000 0.0001 1.0000 0.5000 1.0000\n Co Co3 1.0000 0.4999 0.5000 0.5000 1.0000\n Co Co4 1.0000 0.5000 0.0000 0.9999 1.0000\n Cu Cu1 1.0000 0.5002 0.9999 0.5001 1.0000\n Cu Cu2 1.0000 0.9999 0.5002 0.5000 1.0000\n Cu Cu3 1.0000 0.5000 0.4999 0.0001 1.0000\n O O1 1.0000 0.1792 0.1371 0.6736 1.0000\n O O2 1.0000 0.8206 0.8631 0.3263 1.0000\n O O3 1.0000 0.1825 0.5012 0.3195 1.0000\n O O4 1.0000 0.3141 0.1835 0.1343 1.0000\n O O5 1.0000 0.8639 0.2949 0.1924 1.0000\n O O6 1.0000 0.5032 0.3317 0.8044 1.0000\n O O7 1.0000 0.6915 0.1719 0.5249 1.0000\n O O8 1.0000 0.8173 0.4989 0.6805 1.0000\n O O9 1.0000 0.6860 0.8165 0.8657 1.0000\n O O10 1.0000 0.4968 0.6682 0.1956 1.0000\n O O11 1.0000 0.3085 0.8281 0.4750 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3266\n_cell_length_b 10.3266\n_cell_length_c 7.2758\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al16 F48'\n_cell_volume 775.8778\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5000 0.3364 0.6716 1\n Al Al1 1 0.5000 0.6636 0.6716 1\n Al Al2 1 0.1636 0.0000 0.6716 1\n Al Al3 1 0.8364 0.0000 0.6716 1\n Al Al4 1 0.3364 0.5000 0.3284 1\n Al Al5 1 0.0000 0.1636 0.3284 1\n Al Al6 1 0.0000 0.8364 0.3284 1\n Al Al7 1 0.6636 0.5000 0.3284 1\n Al Al8 1 0.5000 0.0000 0.5877 1\n Al Al9 1 0.0000 0.5000 0.4123 1\n Al Al10 1 0.5000 0.0000 0.0907 1\n Al Al11 1 0.0000 0.5000 0.9093 1\n Al Al12 1 0.2500 0.7500 0.0000 1\n Al Al13 1 0.2500 0.2500 0.0000 1\n Al Al14 1 0.7500 0.7500 0.0000 1\n Al Al15 1 0.7500 0.2500 0.0000 1\n F F16 1 0.5000 0.5000 0.7551 1\n F F17 1 0.0000 0.0000 0.7551 1\n F F18 1 0.0000 0.0000 0.2449 1\n F F19 1 0.5000 0.5000 0.2449 1\n F F20 1 0.1234 0.8766 0.5000 1\n F F21 1 0.3766 0.3766 0.5000 1\n F F22 1 0.6234 0.6234 0.5000 1\n F F23 1 0.8766 0.1234 0.5000 1\n F F24 1 0.3766 0.6234 0.5000 1\n F F25 1 0.1234 0.1234 0.5000 1\n F F26 1 0.8766 0.8766 0.5000 1\n F F27 1 0.6234 0.3766 0.5000 1\n F F28 1 0.5000 0.1736 0.5892 1\n F F29 1 0.5000 0.8264 0.5892 1\n F F30 1 0.3264 0.0000 0.5892 1\n F F31 1 0.1736 0.5000 0.4108 1\n F F32 1 0.6736 0.0000 0.5892 1\n F F33 1 0.8713 0.6287 0.9093 1\n F F34 1 0.1287 0.3713 0.9093 1\n F F35 1 0.1287 0.6287 0.9093 1\n F F36 1 0.6287 0.8713 0.0907 1\n F F37 1 0.3713 0.1287 0.0907 1\n F F38 1 0.3713 0.8713 0.0907 1\n F F39 1 0.6287 0.1287 0.0907 1\n F F40 1 0.6981 0.3722 0.1630 1\n F F41 1 0.8722 0.8019 0.1630 1\n F F42 1 0.1278 0.1981 0.1630 1\n F F43 1 0.3019 0.6278 0.1630 1\n F F44 1 0.8019 0.8722 0.8370 1\n F F45 1 0.1981 0.1278 0.8370 1\n F F46 1 0.3722 0.6981 0.8370 1\n F F47 1 0.6278 0.3019 0.8370 1\n F F48 1 0.8019 0.1278 0.8370 1\n F F49 1 0.6278 0.6981 0.8370 1\n F F50 1 0.3722 0.3019 0.8370 1\n F F51 1 0.1981 0.8722 0.8370 1\n F F52 1 0.6981 0.6278 0.1630 1\n F F53 1 0.3019 0.3722 0.1630 1\n F F54 1 0.1278 0.8019 0.1630 1\n F F55 1 0.8722 0.1981 0.1630 1\n F F56 1 0.0000 0.5000 0.1586 1\n F F57 1 0.5000 0.0000 0.8414 1\n F F58 1 0.0000 0.5000 0.6621 1\n F F59 1 0.5000 0.0000 0.3379 1\n F F60 1 0.8264 0.5000 0.4108 1\n F F61 1 0.0000 0.6736 0.4108 1\n F F62 1 0.0000 0.3264 0.4108 1\n F F63 1 0.8713 0.3713 0.9093 1\n", + "output": "data_image0\n_chemical_formula_structural Al16F47\n_chemical_formula_sum \"Al16 F47\"\n_cell_length_a 10.3266\n_cell_length_b 10.3266\n_cell_length_c 7.2758\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.5000 0.3364 0.6716 1.0000\n Al Al2 1.0000 0.5000 0.6636 0.6716 1.0000\n Al Al3 1.0000 0.1636 0.0000 0.6716 1.0000\n Al Al4 1.0000 0.8364 0.0000 0.6716 1.0000\n Al Al5 1.0000 0.3364 0.5000 0.3284 1.0000\n Al Al6 1.0000 0.0000 0.1636 0.3284 1.0000\n Al Al7 1.0000 0.0000 0.8364 0.3284 1.0000\n Al Al8 1.0000 0.6636 0.5000 0.3284 1.0000\n Al Al9 1.0000 0.5000 0.0000 0.5877 1.0000\n Al Al10 1.0000 0.0000 0.5000 0.4123 1.0000\n Al Al11 1.0000 0.5000 0.0000 0.0907 1.0000\n Al Al12 1.0000 0.0000 0.5000 0.9093 1.0000\n Al Al13 1.0000 0.2500 0.7500 0.0000 1.0000\n Al Al14 1.0000 0.2500 0.2500 0.0000 1.0000\n Al Al15 1.0000 0.7500 0.7500 0.0000 1.0000\n Al Al16 1.0000 0.7500 0.2500 0.0000 1.0000\n F F1 1.0000 0.5000 0.5000 0.7551 1.0000\n F F2 1.0000 0.0000 0.0000 0.7551 1.0000\n F F3 1.0000 0.0000 0.0000 0.2449 1.0000\n F F4 1.0000 0.5000 0.5000 0.2449 1.0000\n F F5 1.0000 0.1234 0.8766 0.5000 1.0000\n F F6 1.0000 0.3766 0.3766 0.5000 1.0000\n F F7 1.0000 0.6234 0.6234 0.5000 1.0000\n F F8 1.0000 0.8766 0.1234 0.5000 1.0000\n F F9 1.0000 0.3766 0.6234 0.5000 1.0000\n F F10 1.0000 0.1234 0.1234 0.5000 1.0000\n F F11 1.0000 0.8766 0.8766 0.5000 1.0000\n F F12 1.0000 0.6234 0.3766 0.5000 1.0000\n F F13 1.0000 0.5000 0.1736 0.5892 1.0000\n F F14 1.0000 0.5000 0.8264 0.5892 1.0000\n F F15 1.0000 0.1736 0.5000 0.4108 1.0000\n F F16 1.0000 0.6736 0.0000 0.5892 1.0000\n F F17 1.0000 0.8713 0.6287 0.9093 1.0000\n F F18 1.0000 0.1287 0.3713 0.9093 1.0000\n F F19 1.0000 0.1287 0.6287 0.9093 1.0000\n F F20 1.0000 0.6287 0.8713 0.0907 1.0000\n F F21 1.0000 0.3713 0.1287 0.0907 1.0000\n F F22 1.0000 0.3713 0.8713 0.0907 1.0000\n F F23 1.0000 0.6287 0.1287 0.0907 1.0000\n F F24 1.0000 0.6981 0.3722 0.1630 1.0000\n F F25 1.0000 0.8722 0.8019 0.1630 1.0000\n F F26 1.0000 0.1278 0.1981 0.1630 1.0000\n F F27 1.0000 0.3019 0.6278 0.1630 1.0000\n F F28 1.0000 0.8019 0.8722 0.8370 1.0000\n F F29 1.0000 0.1981 0.1278 0.8370 1.0000\n F F30 1.0000 0.3722 0.6981 0.8370 1.0000\n F F31 1.0000 0.6278 0.3019 0.8370 1.0000\n F F32 1.0000 0.8019 0.1278 0.8370 1.0000\n F F33 1.0000 0.6278 0.6981 0.8370 1.0000\n F F34 1.0000 0.3722 0.3019 0.8370 1.0000\n F F35 1.0000 0.1981 0.8722 0.8370 1.0000\n F F36 1.0000 0.6981 0.6278 0.1630 1.0000\n F F37 1.0000 0.3019 0.3722 0.1630 1.0000\n F F38 1.0000 0.1278 0.8019 0.1630 1.0000\n F F39 1.0000 0.8722 0.1981 0.1630 1.0000\n F F40 1.0000 0.0000 0.5000 0.1586 1.0000\n F F41 1.0000 0.5000 0.0000 0.8414 1.0000\n F F42 1.0000 0.0000 0.5000 0.6621 1.0000\n F F43 1.0000 0.5000 0.0000 0.3379 1.0000\n F F44 1.0000 0.8264 0.5000 0.4108 1.0000\n F F45 1.0000 0.0000 0.6736 0.4108 1.0000\n F F46 1.0000 0.0000 0.3264 0.4108 1.0000\n F F47 1.0000 0.8713 0.3713 0.9093 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YCu3(WO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9931\n_cell_length_b 9.5256\n_cell_length_c 17.5000\n_cell_angle_alpha 60.2969\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu3(WO4)6\n_chemical_formula_sum 'Y2 Cu6 W12 O48'\n_cell_volume 867.7735\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3400 0.5000 0.2500 1\n Y Y1 1 0.6600 0.5000 0.7500 1\n Cu Cu2 1 0.7071 0.3333 0.4147 1\n Cu Cu3 1 0.7071 0.6667 0.0853 1\n Cu Cu4 1 0.6950 0.0000 0.7500 1\n Cu Cu5 1 0.2929 0.6667 0.5853 1\n Cu Cu6 1 0.3050 0.0000 0.2500 1\n Cu Cu7 1 0.2929 0.3333 0.9147 1\n W W8 1 0.8258 0.9177 0.5840 1\n W W9 1 0.8257 0.2348 0.2524 1\n W W10 1 0.8336 0.5789 0.9235 1\n W W11 1 0.8336 0.4211 0.5765 1\n W W12 1 0.8257 0.7652 0.2476 1\n W W13 1 0.8258 0.0823 0.9160 1\n W W14 1 0.1742 0.0823 0.4160 1\n W W15 1 0.1664 0.4211 0.0765 1\n W W16 1 0.1743 0.7652 0.7476 1\n W W17 1 0.1664 0.5789 0.4235 1\n W W18 1 0.1742 0.9177 0.0840 1\n W W19 1 0.1743 0.2348 0.7524 1\n O O20 1 0.6729 0.3353 0.5192 1\n O O21 1 0.6583 0.6659 0.1923 1\n O O22 1 0.6654 0.0041 0.8543 1\n O O23 1 0.6654 0.9959 0.6457 1\n O O24 1 0.6583 0.3341 0.3077 1\n O O25 1 0.6729 0.6647 0.9808 1\n O O26 1 0.3271 0.6647 0.4808 1\n O O27 1 0.3346 0.9959 0.1457 1\n O O28 1 0.3417 0.3341 0.8077 1\n O O29 1 0.3346 0.0041 0.3543 1\n O O30 1 0.3271 0.3353 0.0192 1\n O O31 1 0.3417 0.6659 0.6923 1\n O O32 1 0.0993 0.8740 0.5238 1\n O O33 1 0.0949 0.2070 0.1883 1\n O O34 1 0.0949 0.5404 0.8544 1\n O O35 1 0.0949 0.4596 0.6456 1\n O O36 1 0.0949 0.7930 0.3117 1\n O O37 1 0.0993 0.1260 0.9762 1\n O O38 1 0.9007 0.1260 0.4762 1\n O O39 1 0.9051 0.4596 0.1456 1\n O O40 1 0.9051 0.7930 0.8117 1\n O O41 1 0.9051 0.5404 0.3544 1\n O O42 1 0.9007 0.8740 0.0238 1\n O O43 1 0.9051 0.2070 0.6883 1\n O O44 1 0.3861 0.5184 0.3718 1\n O O45 1 0.3973 0.8455 0.0460 1\n O O46 1 0.4014 0.1795 0.7080 1\n O O47 1 0.3973 0.1545 0.4540 1\n O O48 1 0.3861 0.4816 0.1282 1\n O O49 1 0.4014 0.8205 0.7920 1\n O O50 1 0.6139 0.4816 0.6282 1\n O O51 1 0.5986 0.8205 0.2920 1\n O O52 1 0.6027 0.1545 0.9540 1\n O O53 1 0.6027 0.8455 0.5460 1\n O O54 1 0.5986 0.1795 0.2080 1\n O O55 1 0.6139 0.5184 0.8718 1\n O O56 1 0.1106 0.3741 0.5187 1\n O O57 1 0.1069 0.7061 0.1840 1\n O O58 1 0.1079 0.0405 0.8505 1\n O O59 1 0.8894 0.6259 0.4813 1\n O O60 1 0.8921 0.9595 0.1495 1\n O O61 1 0.8931 0.2939 0.8160 1\n O O62 1 0.1079 0.9595 0.6495 1\n O O63 1 0.1069 0.2939 0.3160 1\n O O64 1 0.1106 0.6259 0.9813 1\n O O65 1 0.8921 0.0405 0.3505 1\n O O66 1 0.8894 0.3741 0.0187 1\n O O67 1 0.8931 0.7061 0.6840 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Cu6W12O47\n_chemical_formula_sum \"Y2 Cu6 W12 O47\"\n_cell_length_a 5.9931\n_cell_length_b 9.5256\n_cell_length_c 17.5000\n_cell_angle_alpha 60.2969\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3400 0.5000 0.2500 1.0000\n Y Y2 1.0000 0.6600 0.5000 0.7500 1.0000\n Cu Cu1 1.0000 0.7071 0.3333 0.4147 1.0000\n Cu Cu2 1.0000 0.7071 0.6667 0.0853 1.0000\n Cu Cu3 1.0000 0.6950 0.0000 0.7500 1.0000\n Cu Cu4 1.0000 0.2929 0.6667 0.5853 1.0000\n Cu Cu5 1.0000 0.3050 0.0000 0.2500 1.0000\n Cu Cu6 1.0000 0.2929 0.3333 0.9147 1.0000\n W W1 1.0000 0.8258 0.9177 0.5840 1.0000\n W W2 1.0000 0.8257 0.2348 0.2524 1.0000\n W W3 1.0000 0.8336 0.5789 0.9235 1.0000\n W W4 1.0000 0.8336 0.4211 0.5765 1.0000\n W W5 1.0000 0.8257 0.7652 0.2476 1.0000\n W W6 1.0000 0.8258 0.0823 0.9160 1.0000\n W W7 1.0000 0.1742 0.0823 0.4160 1.0000\n W W8 1.0000 0.1664 0.4211 0.0765 1.0000\n W W9 1.0000 0.1743 0.7652 0.7476 1.0000\n W W10 1.0000 0.1664 0.5789 0.4235 1.0000\n W W11 1.0000 0.1742 0.9177 0.0840 1.0000\n W W12 1.0000 0.1743 0.2348 0.7524 1.0000\n O O1 1.0000 0.6729 0.3353 0.5192 1.0000\n O O2 1.0000 0.6583 0.6659 0.1923 1.0000\n O O3 1.0000 0.6654 0.0041 0.8543 1.0000\n O O4 1.0000 0.6654 0.9959 0.6457 1.0000\n O O5 1.0000 0.6583 0.3341 0.3077 1.0000\n O O6 1.0000 0.6729 0.6647 0.9808 1.0000\n O O7 1.0000 0.3271 0.6647 0.4808 1.0000\n O O8 1.0000 0.3346 0.9959 0.1457 1.0000\n O O9 1.0000 0.3417 0.3341 0.8077 1.0000\n O O10 1.0000 0.3346 0.0041 0.3543 1.0000\n O O11 1.0000 0.3271 0.3353 0.0192 1.0000\n O O12 1.0000 0.3417 0.6659 0.6923 1.0000\n O O13 1.0000 0.0993 0.8740 0.5238 1.0000\n O O14 1.0000 0.0949 0.2070 0.1883 1.0000\n O O15 1.0000 0.0949 0.5404 0.8544 1.0000\n O O16 1.0000 0.0949 0.7930 0.3117 1.0000\n O O17 1.0000 0.0993 0.1260 0.9762 1.0000\n O O18 1.0000 0.9007 0.1260 0.4762 1.0000\n O O19 1.0000 0.9051 0.4596 0.1456 1.0000\n O O20 1.0000 0.9051 0.7930 0.8117 1.0000\n O O21 1.0000 0.9051 0.5404 0.3544 1.0000\n O O22 1.0000 0.9007 0.8740 0.0238 1.0000\n O O23 1.0000 0.9051 0.2070 0.6883 1.0000\n O O24 1.0000 0.3861 0.5184 0.3718 1.0000\n O O25 1.0000 0.3973 0.8455 0.0460 1.0000\n O O26 1.0000 0.4014 0.1795 0.7080 1.0000\n O O27 1.0000 0.3973 0.1545 0.4540 1.0000\n O O28 1.0000 0.3861 0.4816 0.1282 1.0000\n O O29 1.0000 0.4014 0.8205 0.7920 1.0000\n O O30 1.0000 0.6139 0.4816 0.6282 1.0000\n O O31 1.0000 0.5986 0.8205 0.2920 1.0000\n O O32 1.0000 0.6027 0.1545 0.9540 1.0000\n O O33 1.0000 0.6027 0.8455 0.5460 1.0000\n O O34 1.0000 0.5986 0.1795 0.2080 1.0000\n O O35 1.0000 0.6139 0.5184 0.8718 1.0000\n O O36 1.0000 0.1106 0.3741 0.5187 1.0000\n O O37 1.0000 0.1069 0.7061 0.1840 1.0000\n O O38 1.0000 0.1079 0.0405 0.8505 1.0000\n O O39 1.0000 0.8894 0.6259 0.4813 1.0000\n O O40 1.0000 0.8921 0.9595 0.1495 1.0000\n O O41 1.0000 0.8931 0.2939 0.8160 1.0000\n O O42 1.0000 0.1079 0.9595 0.6495 1.0000\n O O43 1.0000 0.1069 0.2939 0.3160 1.0000\n O O44 1.0000 0.1106 0.6259 0.9813 1.0000\n O O45 1.0000 0.8921 0.0405 0.3505 1.0000\n O O46 1.0000 0.8894 0.3741 0.0187 1.0000\n O O47 1.0000 0.8931 0.7061 0.6840 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ZnCuSb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5315\n_cell_length_b 10.3598\n_cell_length_c 10.8399\n_cell_angle_alpha 83.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCuSb2O7\n_chemical_formula_sum 'Zn6 Cu6 Sb12 O42'\n_cell_volume 951.1963\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.4429 0.8640 0.5793 1\n Zn Zn1 1 0.9359 0.5000 0.7500 1\n Zn Zn2 1 0.4429 0.1360 0.9207 1\n Zn Zn3 1 0.0641 0.5000 0.2500 1\n Zn Zn4 1 0.5571 0.1360 0.4207 1\n Zn Zn5 1 0.5571 0.8640 0.0793 1\n Cu Cu6 1 0.9244 0.1979 0.4144 1\n Cu Cu7 1 0.0756 0.8021 0.5856 1\n Cu Cu8 1 0.4305 0.5000 0.2500 1\n Cu Cu9 1 0.9244 0.8021 0.0856 1\n Cu Cu10 1 0.5695 0.5000 0.7500 1\n Cu Cu11 1 0.0756 0.1979 0.9144 1\n Sb Sb12 1 0.2221 0.8211 0.2944 1\n Sb Sb13 1 0.7511 0.8367 0.3736 1\n Sb Sb14 1 0.2489 0.8367 0.8736 1\n Sb Sb15 1 0.7779 0.8211 0.7944 1\n Sb Sb16 1 0.2742 0.4964 0.9636 1\n Sb Sb17 1 0.7511 0.1633 0.1264 1\n Sb Sb18 1 0.7258 0.4964 0.4636 1\n Sb Sb19 1 0.2489 0.1633 0.6264 1\n Sb Sb20 1 0.2742 0.5036 0.5364 1\n Sb Sb21 1 0.7258 0.5036 0.0364 1\n Sb Sb22 1 0.7779 0.1789 0.7056 1\n Sb Sb23 1 0.2221 0.1789 0.2056 1\n O O24 1 0.7427 0.7887 0.9738 1\n O O25 1 0.7609 0.1441 0.3044 1\n O O26 1 0.8496 0.0000 0.7500 1\n O O27 1 0.9218 0.4942 0.1118 1\n O O28 1 0.4097 0.0628 0.5631 1\n O O29 1 0.9311 0.7273 0.7098 1\n O O30 1 0.3464 0.6765 0.9416 1\n O O31 1 0.0782 0.4942 0.6118 1\n O O32 1 0.7412 0.5444 0.8580 1\n O O33 1 0.4097 0.9372 0.9369 1\n O O34 1 0.7412 0.4556 0.6420 1\n O O35 1 0.4398 0.4204 0.8804 1\n O O36 1 0.9567 0.1449 0.0624 1\n O O37 1 0.0689 0.7273 0.2098 1\n O O38 1 0.6536 0.3235 0.0584 1\n O O39 1 0.3464 0.3235 0.5584 1\n O O40 1 0.9311 0.2727 0.7902 1\n O O41 1 0.5903 0.9372 0.4369 1\n O O42 1 0.2573 0.7887 0.4738 1\n O O43 1 0.5602 0.5796 0.1196 1\n O O44 1 0.4189 0.1954 0.2803 1\n O O45 1 0.2588 0.4556 0.1420 1\n O O46 1 0.0433 0.1449 0.5624 1\n O O47 1 0.2588 0.5444 0.3580 1\n O O48 1 0.9218 0.5058 0.3882 1\n O O49 1 0.5602 0.4204 0.3804 1\n O O50 1 0.0782 0.5058 0.8882 1\n O O51 1 0.5811 0.1954 0.7803 1\n O O52 1 0.5811 0.8046 0.7197 1\n O O53 1 0.0433 0.8551 0.9376 1\n O O54 1 0.0689 0.2727 0.2902 1\n O O55 1 0.7427 0.2113 0.5262 1\n O O56 1 0.1504 0.0000 0.2500 1\n O O57 1 0.2391 0.1441 0.8044 1\n O O58 1 0.5903 0.0628 0.0631 1\n O O59 1 0.9567 0.8551 0.4376 1\n O O60 1 0.2573 0.2113 0.0262 1\n O O61 1 0.7609 0.8559 0.1956 1\n O O62 1 0.4398 0.5796 0.6196 1\n O O63 1 0.6536 0.6765 0.4416 1\n O O64 1 0.2391 0.8559 0.6956 1\n O O65 1 0.4189 0.8046 0.2197 1\n", + "output": "data_image0\n_chemical_formula_structural Zn6Cu6Sb12O41\n_chemical_formula_sum \"Zn6 Cu6 Sb12 O41\"\n_cell_length_a 8.5315\n_cell_length_b 10.3598\n_cell_length_c 10.8399\n_cell_angle_alpha 83.1285\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.4429 0.8640 0.5793 1.0000\n Zn Zn2 1.0000 0.9359 0.5000 0.7500 1.0000\n Zn Zn3 1.0000 0.4429 0.1360 0.9207 1.0000\n Zn Zn4 1.0000 0.0641 0.5000 0.2500 1.0000\n Zn Zn5 1.0000 0.5571 0.1360 0.4207 1.0000\n Zn Zn6 1.0000 0.5571 0.8640 0.0793 1.0000\n Cu Cu1 1.0000 0.9244 0.1979 0.4144 1.0000\n Cu Cu2 1.0000 0.0756 0.8021 0.5856 1.0000\n Cu Cu3 1.0000 0.4305 0.5000 0.2500 1.0000\n Cu Cu4 1.0000 0.9244 0.8021 0.0856 1.0000\n Cu Cu5 1.0000 0.5695 0.5000 0.7500 1.0000\n Cu Cu6 1.0000 0.0756 0.1979 0.9144 1.0000\n Sb Sb1 1.0000 0.2221 0.8211 0.2944 1.0000\n Sb Sb2 1.0000 0.7511 0.8367 0.3736 1.0000\n Sb Sb3 1.0000 0.2489 0.8367 0.8736 1.0000\n Sb Sb4 1.0000 0.7779 0.8211 0.7944 1.0000\n Sb Sb5 1.0000 0.2742 0.4964 0.9636 1.0000\n Sb Sb6 1.0000 0.7511 0.1633 0.1264 1.0000\n Sb Sb7 1.0000 0.7258 0.4964 0.4636 1.0000\n Sb Sb8 1.0000 0.2489 0.1633 0.6264 1.0000\n Sb Sb9 1.0000 0.2742 0.5036 0.5364 1.0000\n Sb Sb10 1.0000 0.7258 0.5036 0.0364 1.0000\n Sb Sb11 1.0000 0.7779 0.1789 0.7056 1.0000\n Sb Sb12 1.0000 0.2221 0.1789 0.2056 1.0000\n O O1 1.0000 0.7427 0.7887 0.9738 1.0000\n O O2 1.0000 0.8496 0.0000 0.7500 1.0000\n O O3 1.0000 0.9218 0.4942 0.1118 1.0000\n O O4 1.0000 0.4097 0.0628 0.5631 1.0000\n O O5 1.0000 0.9311 0.7273 0.7098 1.0000\n O O6 1.0000 0.3464 0.6765 0.9416 1.0000\n O O7 1.0000 0.0782 0.4942 0.6118 1.0000\n O O8 1.0000 0.7412 0.5444 0.8580 1.0000\n O O9 1.0000 0.4097 0.9372 0.9369 1.0000\n O O10 1.0000 0.7412 0.4556 0.6420 1.0000\n O O11 1.0000 0.4398 0.4204 0.8804 1.0000\n O O12 1.0000 0.9567 0.1449 0.0624 1.0000\n O O13 1.0000 0.0689 0.7273 0.2098 1.0000\n O O14 1.0000 0.6536 0.3235 0.0584 1.0000\n O O15 1.0000 0.3464 0.3235 0.5584 1.0000\n O O16 1.0000 0.9311 0.2727 0.7902 1.0000\n O O17 1.0000 0.5903 0.9372 0.4369 1.0000\n O O18 1.0000 0.2573 0.7887 0.4738 1.0000\n O O19 1.0000 0.5602 0.5796 0.1196 1.0000\n O O20 1.0000 0.4189 0.1954 0.2803 1.0000\n O O21 1.0000 0.2588 0.4556 0.1420 1.0000\n O O22 1.0000 0.0433 0.1449 0.5624 1.0000\n O O23 1.0000 0.2588 0.5444 0.3580 1.0000\n O O24 1.0000 0.9218 0.5058 0.3882 1.0000\n O O25 1.0000 0.5602 0.4204 0.3804 1.0000\n O O26 1.0000 0.0782 0.5058 0.8882 1.0000\n O O27 1.0000 0.5811 0.1954 0.7803 1.0000\n O O28 1.0000 0.5811 0.8046 0.7197 1.0000\n O O29 1.0000 0.0433 0.8551 0.9376 1.0000\n O O30 1.0000 0.0689 0.2727 0.2902 1.0000\n O O31 1.0000 0.7427 0.2113 0.5262 1.0000\n O O32 1.0000 0.1504 0.0000 0.2500 1.0000\n O O33 1.0000 0.2391 0.1441 0.8044 1.0000\n O O34 1.0000 0.5903 0.0628 0.0631 1.0000\n O O35 1.0000 0.9567 0.8551 0.4376 1.0000\n O O36 1.0000 0.2573 0.2113 0.0262 1.0000\n O O37 1.0000 0.7609 0.8559 0.1956 1.0000\n O O38 1.0000 0.4398 0.5796 0.6196 1.0000\n O O39 1.0000 0.6536 0.6765 0.4416 1.0000\n O O40 1.0000 0.2391 0.8559 0.6956 1.0000\n O O41 1.0000 0.4189 0.8046 0.2197 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti4(FeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4784\n_cell_length_b 6.4784\n_cell_length_c 6.4784\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti4(FeO4)3\n_chemical_formula_sum 'Ti4 Fe3 O12'\n_cell_volume 209.3072\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.5000 0.5000 1\n Ti Ti1 1 0.0000 0.5000 0.0000 1\n Ti Ti2 1 0.0000 0.0000 0.5000 1\n Ti Ti3 1 0.5000 0.0000 0.0000 1\n Fe Fe4 1 0.5000 0.5000 0.0000 1\n Fe Fe5 1 0.5000 0.0000 0.5000 1\n Fe Fe6 1 0.0000 0.5000 0.5000 1\n O O7 1 0.1979 0.8890 0.6911 1\n O O8 1 0.1979 0.5067 0.3089 1\n O O9 1 0.8021 0.4933 0.6911 1\n O O10 1 0.3089 0.1979 0.5067 1\n O O11 1 0.8890 0.6911 0.1979 1\n O O12 1 0.1110 0.3089 0.8021 1\n O O13 1 0.3089 0.8021 0.1110 1\n O O14 1 0.5067 0.3089 0.1979 1\n O O15 1 0.8021 0.1110 0.3089 1\n O O16 1 0.6911 0.1979 0.8890 1\n O O17 1 0.6911 0.8021 0.4933 1\n O O18 1 0.4933 0.6911 0.8021 1\n", + "output": "data_image0\n_chemical_formula_structural Ti4Fe2O12\n_chemical_formula_sum \"Ti4 Fe2 O12\"\n_cell_length_a 6.4784\n_cell_length_b 6.4784\n_cell_length_c 6.4784\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.5000 0.5000 1.0000\n Ti Ti2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ti Ti3 1.0000 0.0000 0.0000 0.5000 1.0000\n Ti Ti4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.1979 0.8890 0.6911 1.0000\n O O2 1.0000 0.1979 0.5067 0.3089 1.0000\n O O3 1.0000 0.8021 0.4933 0.6911 1.0000\n O O4 1.0000 0.3089 0.1979 0.5067 1.0000\n O O5 1.0000 0.8890 0.6911 0.1979 1.0000\n O O6 1.0000 0.1110 0.3089 0.8021 1.0000\n O O7 1.0000 0.3089 0.8021 0.1110 1.0000\n O O8 1.0000 0.5067 0.3089 0.1979 1.0000\n O O9 1.0000 0.8021 0.1110 0.3089 1.0000\n O O10 1.0000 0.6911 0.1979 0.8890 1.0000\n O O11 1.0000 0.6911 0.8021 0.4933 1.0000\n O O12 1.0000 0.4933 0.6911 0.8021 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 75 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RhSCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.9943\n_cell_length_b 13.9943\n_cell_length_c 27.5338\n_cell_angle_alpha 61.8623\n_cell_angle_beta 61.8623\n_cell_angle_gamma 29.2912\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhSCl5\n_chemical_formula_sum 'Rh12 S12 Cl60'\n_cell_volume 2303.5357\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.9376 0.8398 0.9378 1\n Rh Rh1 1 0.3150 0.0601 0.4156 1\n Rh Rh2 1 0.0601 0.3150 0.9156 1\n Rh Rh3 1 0.0180 0.6372 0.8525 1\n Rh Rh4 1 0.6850 0.9399 0.5844 1\n Rh Rh5 1 0.1602 0.0624 0.5622 1\n Rh Rh6 1 0.0624 0.1602 0.0622 1\n Rh Rh7 1 0.9399 0.6850 0.0844 1\n Rh Rh8 1 0.3628 0.9820 0.6475 1\n Rh Rh9 1 0.6372 0.0180 0.3525 1\n Rh Rh10 1 0.8398 0.9376 0.4378 1\n Rh Rh11 1 0.9820 0.3628 0.1475 1\n S S12 1 0.9199 0.2948 0.9137 1\n S S13 1 0.2948 0.9199 0.4137 1\n S S14 1 0.7544 0.5392 0.2173 1\n S S15 1 0.7053 0.0801 0.5863 1\n S S16 1 0.0801 0.7053 0.0863 1\n S S17 1 0.7291 0.1292 0.8815 1\n S S18 1 0.2456 0.4608 0.7827 1\n S S19 1 0.2709 0.8708 0.1185 1\n S S20 1 0.5392 0.7544 0.7173 1\n S S21 1 0.4608 0.2456 0.2827 1\n S S22 1 0.1292 0.7291 0.3815 1\n S S23 1 0.8708 0.2709 0.6185 1\n Cl Cl24 1 0.1730 0.2131 0.5675 1\n Cl Cl25 1 0.3765 0.4426 0.0683 1\n Cl Cl26 1 0.9352 0.3144 0.8329 1\n Cl Cl27 1 0.5574 0.6235 0.4317 1\n Cl Cl28 1 0.5323 0.1451 0.5012 1\n Cl Cl29 1 0.4426 0.3765 0.5683 1\n Cl Cl30 1 0.6959 0.8538 0.1599 1\n Cl Cl31 1 0.6856 0.0648 0.6671 1\n Cl Cl32 1 0.1451 0.5323 0.0012 1\n Cl Cl33 1 0.5835 0.3381 0.9180 1\n Cl Cl34 1 0.6619 0.4165 0.5820 1\n Cl Cl35 1 0.3734 0.1407 0.6419 1\n Cl Cl36 1 0.1407 0.3734 0.1419 1\n Cl Cl37 1 0.3354 0.8389 0.6389 1\n Cl Cl38 1 0.2131 0.1730 0.0675 1\n Cl Cl39 1 0.3284 0.5443 0.7353 1\n Cl Cl40 1 0.1209 0.8820 0.3138 1\n Cl Cl41 1 0.9045 0.1505 0.0569 1\n Cl Cl42 1 0.2706 0.0122 0.9781 1\n Cl Cl43 1 0.1395 0.3024 0.3401 1\n Cl Cl44 1 0.8270 0.7869 0.4325 1\n Cl Cl45 1 0.5443 0.3284 0.2353 1\n Cl Cl46 1 0.6235 0.5574 0.9317 1\n Cl Cl47 1 0.3144 0.9352 0.3329 1\n Cl Cl48 1 0.4461 0.8882 0.7730 1\n Cl Cl49 1 0.6646 0.1611 0.3611 1\n Cl Cl50 1 0.8389 0.3354 0.1389 1\n Cl Cl51 1 0.3381 0.5835 0.4180 1\n Cl Cl52 1 0.3024 0.1395 0.8401 1\n Cl Cl53 1 0.6215 0.8569 0.3579 1\n Cl Cl54 1 0.4503 0.6690 0.7645 1\n Cl Cl55 1 0.7801 0.6611 0.0837 1\n Cl Cl56 1 0.8495 0.0955 0.4431 1\n Cl Cl57 1 0.0533 0.1953 0.7053 1\n Cl Cl58 1 0.0122 0.2706 0.4781 1\n Cl Cl59 1 0.0955 0.8495 0.9431 1\n Cl Cl60 1 0.1611 0.6646 0.8611 1\n Cl Cl61 1 0.1180 0.8791 0.1862 1\n Cl Cl62 1 0.1144 0.5418 0.7277 1\n Cl Cl63 1 0.6611 0.7801 0.5837 1\n Cl Cl64 1 0.0603 0.6812 0.1679 1\n Cl Cl65 1 0.8549 0.4677 0.9988 1\n Cl Cl66 1 0.8882 0.4461 0.2730 1\n Cl Cl67 1 0.8538 0.6959 0.6599 1\n Cl Cl68 1 0.7869 0.8270 0.9325 1\n Cl Cl69 1 0.2199 0.3389 0.9163 1\n Cl Cl70 1 0.8056 0.9397 0.7939 1\n Cl Cl71 1 0.9878 0.7294 0.5219 1\n Cl Cl72 1 0.4677 0.8549 0.4988 1\n Cl Cl73 1 0.1505 0.9045 0.5569 1\n Cl Cl74 1 0.8820 0.1209 0.8138 1\n Cl Cl75 1 0.4165 0.6619 0.0820 1\n Cl Cl76 1 0.3389 0.2199 0.4163 1\n Cl Cl77 1 0.6716 0.4557 0.2647 1\n Cl Cl78 1 0.8791 0.1180 0.6862 1\n Cl Cl79 1 0.9397 0.8056 0.2939 1\n Cl Cl80 1 0.5418 0.1144 0.2277 1\n Cl Cl81 1 0.8593 0.6266 0.8581 1\n Cl Cl82 1 0.1953 0.0533 0.2053 1\n Cl Cl83 1 0.7294 0.9878 0.0219 1\n", + "output": "data_image0\n_chemical_formula_structural Rh12S12Cl59\n_chemical_formula_sum \"Rh12 S12 Cl59\"\n_cell_length_a 13.9943\n_cell_length_b 13.9943\n_cell_length_c 27.5338\n_cell_angle_alpha 61.8623\n_cell_angle_beta 61.8623\n_cell_angle_gamma 29.2912\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0000 0.9376 0.8398 0.9378 1.0000\n Rh Rh2 1.0000 0.3150 0.0601 0.4156 1.0000\n Rh Rh3 1.0000 0.0601 0.3150 0.9156 1.0000\n Rh Rh4 1.0000 0.0180 0.6372 0.8525 1.0000\n Rh Rh5 1.0000 0.6850 0.9399 0.5844 1.0000\n Rh Rh6 1.0000 0.1602 0.0624 0.5622 1.0000\n Rh Rh7 1.0000 0.0624 0.1602 0.0622 1.0000\n Rh Rh8 1.0000 0.9399 0.6850 0.0844 1.0000\n Rh Rh9 1.0000 0.3628 0.9820 0.6475 1.0000\n Rh Rh10 1.0000 0.6372 0.0180 0.3525 1.0000\n Rh Rh11 1.0000 0.8398 0.9376 0.4378 1.0000\n Rh Rh12 1.0000 0.9820 0.3628 0.1475 1.0000\n S S1 1.0000 0.9199 0.2948 0.9137 1.0000\n S S2 1.0000 0.2948 0.9199 0.4137 1.0000\n S S3 1.0000 0.7544 0.5392 0.2173 1.0000\n S S4 1.0000 0.7053 0.0801 0.5863 1.0000\n S S5 1.0000 0.0801 0.7053 0.0863 1.0000\n S S6 1.0000 0.7291 0.1292 0.8815 1.0000\n S S7 1.0000 0.2456 0.4608 0.7827 1.0000\n S S8 1.0000 0.2709 0.8708 0.1185 1.0000\n S S9 1.0000 0.5392 0.7544 0.7173 1.0000\n S S10 1.0000 0.4608 0.2456 0.2827 1.0000\n S S11 1.0000 0.1292 0.7291 0.3815 1.0000\n S S12 1.0000 0.8708 0.2709 0.6185 1.0000\n Cl Cl1 1.0000 0.1730 0.2131 0.5675 1.0000\n Cl Cl2 1.0000 0.3765 0.4426 0.0683 1.0000\n Cl Cl3 1.0000 0.9352 0.3144 0.8329 1.0000\n Cl Cl4 1.0000 0.5574 0.6235 0.4317 1.0000\n Cl Cl5 1.0000 0.5323 0.1451 0.5012 1.0000\n Cl Cl6 1.0000 0.4426 0.3765 0.5683 1.0000\n Cl Cl7 1.0000 0.6959 0.8538 0.1599 1.0000\n Cl Cl8 1.0000 0.6856 0.0648 0.6671 1.0000\n Cl Cl9 1.0000 0.1451 0.5323 0.0012 1.0000\n Cl Cl10 1.0000 0.5835 0.3381 0.9180 1.0000\n Cl Cl11 1.0000 0.6619 0.4165 0.5820 1.0000\n Cl Cl12 1.0000 0.3734 0.1407 0.6419 1.0000\n Cl Cl13 1.0000 0.1407 0.3734 0.1419 1.0000\n Cl Cl14 1.0000 0.3354 0.8389 0.6389 1.0000\n Cl Cl15 1.0000 0.2131 0.1730 0.0675 1.0000\n Cl Cl16 1.0000 0.3284 0.5443 0.7353 1.0000\n Cl Cl17 1.0000 0.1209 0.8820 0.3138 1.0000\n Cl Cl18 1.0000 0.9045 0.1505 0.0569 1.0000\n Cl Cl19 1.0000 0.2706 0.0122 0.9781 1.0000\n Cl Cl20 1.0000 0.1395 0.3024 0.3401 1.0000\n Cl Cl21 1.0000 0.8270 0.7869 0.4325 1.0000\n Cl Cl22 1.0000 0.5443 0.3284 0.2353 1.0000\n Cl Cl23 1.0000 0.6235 0.5574 0.9317 1.0000\n Cl Cl24 1.0000 0.3144 0.9352 0.3329 1.0000\n Cl Cl25 1.0000 0.4461 0.8882 0.7730 1.0000\n Cl Cl26 1.0000 0.6646 0.1611 0.3611 1.0000\n Cl Cl27 1.0000 0.8389 0.3354 0.1389 1.0000\n Cl Cl28 1.0000 0.3381 0.5835 0.4180 1.0000\n Cl Cl29 1.0000 0.3024 0.1395 0.8401 1.0000\n Cl Cl30 1.0000 0.6215 0.8569 0.3579 1.0000\n Cl Cl31 1.0000 0.4503 0.6690 0.7645 1.0000\n Cl Cl32 1.0000 0.7801 0.6611 0.0837 1.0000\n Cl Cl33 1.0000 0.8495 0.0955 0.4431 1.0000\n Cl Cl34 1.0000 0.0533 0.1953 0.7053 1.0000\n Cl Cl35 1.0000 0.0122 0.2706 0.4781 1.0000\n Cl Cl36 1.0000 0.0955 0.8495 0.9431 1.0000\n Cl Cl37 1.0000 0.1611 0.6646 0.8611 1.0000\n Cl Cl38 1.0000 0.1180 0.8791 0.1862 1.0000\n Cl Cl39 1.0000 0.1144 0.5418 0.7277 1.0000\n Cl Cl40 1.0000 0.6611 0.7801 0.5837 1.0000\n Cl Cl41 1.0000 0.0603 0.6812 0.1679 1.0000\n Cl Cl42 1.0000 0.8549 0.4677 0.9988 1.0000\n Cl Cl43 1.0000 0.8882 0.4461 0.2730 1.0000\n Cl Cl44 1.0000 0.8538 0.6959 0.6599 1.0000\n Cl Cl45 1.0000 0.7869 0.8270 0.9325 1.0000\n Cl Cl46 1.0000 0.2199 0.3389 0.9163 1.0000\n Cl Cl47 1.0000 0.8056 0.9397 0.7939 1.0000\n Cl Cl48 1.0000 0.9878 0.7294 0.5219 1.0000\n Cl Cl49 1.0000 0.4677 0.8549 0.4988 1.0000\n Cl Cl50 1.0000 0.1505 0.9045 0.5569 1.0000\n Cl Cl51 1.0000 0.8820 0.1209 0.8138 1.0000\n Cl Cl52 1.0000 0.3389 0.2199 0.4163 1.0000\n Cl Cl53 1.0000 0.6716 0.4557 0.2647 1.0000\n Cl Cl54 1.0000 0.8791 0.1180 0.6862 1.0000\n Cl Cl55 1.0000 0.9397 0.8056 0.2939 1.0000\n Cl Cl56 1.0000 0.5418 0.1144 0.2277 1.0000\n Cl Cl57 1.0000 0.8593 0.6266 0.8581 1.0000\n Cl Cl58 1.0000 0.1953 0.0533 0.2053 1.0000\n Cl Cl59 1.0000 0.7294 0.9878 0.0219 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zn2AgSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7537\n_cell_length_b 5.4890\n_cell_length_c 5.5900\n_cell_angle_alpha 82.4694\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2AgSbO6\n_chemical_formula_sum 'Zn4 Ag2 Sb2 O12'\n_cell_volume 235.8578\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2500 0.5443 0.4845 1\n Zn Zn1 1 0.7500 0.4557 0.5155 1\n Zn Zn2 1 0.2500 0.0152 0.9392 1\n Zn Zn3 1 0.7500 0.9848 0.0608 1\n Ag Ag4 1 0.5000 0.0000 0.5000 1\n Ag Ag5 1 0.0000 0.0000 0.5000 1\n Sb Sb6 1 0.5000 0.5000 0.0000 1\n Sb Sb7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.5621 0.6540 0.6607 1\n O O9 1 0.9264 0.2010 0.8803 1\n O O10 1 0.0621 0.3460 0.3393 1\n O O11 1 0.4264 0.7990 0.1197 1\n O O12 1 0.5736 0.2010 0.8803 1\n O O13 1 0.0736 0.7990 0.1197 1\n O O14 1 0.7500 0.6022 0.1251 1\n O O15 1 0.9379 0.6540 0.6607 1\n O O16 1 0.2500 0.8889 0.6030 1\n O O17 1 0.4379 0.3460 0.3393 1\n O O18 1 0.2500 0.3978 0.8749 1\n O O19 1 0.7500 0.1111 0.3970 1\n", + "output": "data_image0\n_chemical_formula_structural Zn4Ag2Sb2O11\n_chemical_formula_sum \"Zn4 Ag2 Sb2 O11\"\n_cell_length_a 7.7537\n_cell_length_b 5.4890\n_cell_length_c 5.5900\n_cell_angle_alpha 82.4694\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1.0000 0.2500 0.5443 0.4845 1.0000\n Zn Zn2 1.0000 0.7500 0.4557 0.5155 1.0000\n Zn Zn3 1.0000 0.2500 0.0152 0.9392 1.0000\n Zn Zn4 1.0000 0.7500 0.9848 0.0608 1.0000\n Ag Ag1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ag Ag2 1.0000 0.0000 0.0000 0.5000 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.5621 0.6540 0.6607 1.0000\n O O2 1.0000 0.9264 0.2010 0.8803 1.0000\n O O3 1.0000 0.0621 0.3460 0.3393 1.0000\n O O4 1.0000 0.4264 0.7990 0.1197 1.0000\n O O5 1.0000 0.5736 0.2010 0.8803 1.0000\n O O6 1.0000 0.0736 0.7990 0.1197 1.0000\n O O7 1.0000 0.9379 0.6540 0.6607 1.0000\n O O8 1.0000 0.2500 0.8889 0.6030 1.0000\n O O9 1.0000 0.4379 0.3460 0.3393 1.0000\n O O10 1.0000 0.2500 0.3978 0.8749 1.0000\n O O11 1.0000 0.7500 0.1111 0.3970 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HoZn(CoO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4749\n_cell_length_b 5.1556\n_cell_length_c 8.9818\n_cell_angle_alpha 56.4517\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoZn(CoO3)2\n_chemical_formula_sum 'Ho2 Zn2 Co4 O12'\n_cell_volume 211.2913\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.3274 0.7730 0.2472 1\n Ho Ho1 1 0.6726 0.7730 0.7472 1\n Zn Zn2 1 0.7954 0.2335 0.2517 1\n Zn Zn3 1 0.2046 0.2335 0.7517 1\n Co Co4 1 0.7629 0.0024 0.9988 1\n Co Co5 1 0.7644 0.4990 0.5009 1\n Co Co6 1 0.2371 0.0024 0.4988 1\n Co Co7 1 0.2356 0.4990 0.0009 1\n O O8 1 0.8001 0.3690 0.7390 1\n O O9 1 0.0554 0.1370 0.0615 1\n O O10 1 0.0629 0.7693 0.4394 1\n O O11 1 0.5716 0.2420 0.0591 1\n O O12 1 0.5672 0.8689 0.4411 1\n O O13 1 0.2803 0.6078 0.7609 1\n O O14 1 0.1999 0.3690 0.2390 1\n O O15 1 0.9446 0.1370 0.5615 1\n O O16 1 0.9371 0.7693 0.9394 1\n O O17 1 0.4328 0.8689 0.9411 1\n O O18 1 0.4284 0.2420 0.5591 1\n O O19 1 0.7197 0.6078 0.2609 1\n", + "output": "data_image0\n_chemical_formula_structural Ho2Zn2Co3O12\n_chemical_formula_sum \"Ho2 Zn2 Co3 O12\"\n_cell_length_a 5.4749\n_cell_length_b 5.1556\n_cell_length_c 8.9818\n_cell_angle_alpha 56.4517\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.3274 0.7730 0.2472 1.0000\n Ho Ho2 1.0000 0.6726 0.7730 0.7472 1.0000\n Zn Zn1 1.0000 0.7954 0.2335 0.2517 1.0000\n Zn Zn2 1.0000 0.2046 0.2335 0.7517 1.0000\n Co Co1 1.0000 0.7644 0.4990 0.5009 1.0000\n Co Co2 1.0000 0.2371 0.0024 0.4988 1.0000\n Co Co3 1.0000 0.2356 0.4990 0.0009 1.0000\n O O1 1.0000 0.8001 0.3690 0.7390 1.0000\n O O2 1.0000 0.0554 0.1370 0.0615 1.0000\n O O3 1.0000 0.0629 0.7693 0.4394 1.0000\n O O4 1.0000 0.5716 0.2420 0.0591 1.0000\n O O5 1.0000 0.5672 0.8689 0.4411 1.0000\n O O6 1.0000 0.2803 0.6078 0.7609 1.0000\n O O7 1.0000 0.1999 0.3690 0.2390 1.0000\n O O8 1.0000 0.9446 0.1370 0.5615 1.0000\n O O9 1.0000 0.9371 0.7693 0.9394 1.0000\n O O10 1.0000 0.4328 0.8689 0.9411 1.0000\n O O11 1.0000 0.4284 0.2420 0.5591 1.0000\n O O12 1.0000 0.7197 0.6078 0.2609 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg2TaVO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5551\n_cell_length_b 5.2222\n_cell_length_c 5.4450\n_cell_angle_alpha 89.6958\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2TaVO6\n_chemical_formula_sum 'Mg4 Ta2 V2 O12'\n_cell_volume 214.8263\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.9958 0.0420 1\n Mg Mg1 1 0.7500 0.5168 0.5651 1\n Mg Mg2 1 0.2500 0.4832 0.4349 1\n Mg Mg3 1 0.2500 0.0042 0.9580 1\n Ta Ta4 1 0.0000 0.0000 0.5000 1\n Ta Ta5 1 0.5000 0.0000 0.5000 1\n V V6 1 0.0000 0.5000 0.0000 1\n V V7 1 0.5000 0.5000 0.0000 1\n O O8 1 0.4307 0.1716 0.1887 1\n O O9 1 0.5692 0.6868 0.3211 1\n O O10 1 0.5693 0.8284 0.8113 1\n O O11 1 0.0692 0.3132 0.6789 1\n O O12 1 0.2500 0.8642 0.5568 1\n O O13 1 0.4308 0.3132 0.6789 1\n O O14 1 0.9308 0.6868 0.3211 1\n O O15 1 0.0693 0.1716 0.1887 1\n O O16 1 0.7500 0.3824 0.9419 1\n O O17 1 0.9307 0.8284 0.8113 1\n O O18 1 0.2500 0.6176 0.0581 1\n O O19 1 0.7500 0.1358 0.4432 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Ta2V2O11\n_chemical_formula_sum \"Mg4 Ta2 V2 O11\"\n_cell_length_a 7.5551\n_cell_length_b 5.2222\n_cell_length_c 5.4450\n_cell_angle_alpha 89.6958\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.9958 0.0420 1.0000\n Mg Mg2 1.0000 0.7500 0.5168 0.5651 1.0000\n Mg Mg3 1.0000 0.2500 0.4832 0.4349 1.0000\n Mg Mg4 1.0000 0.2500 0.0042 0.9580 1.0000\n Ta Ta1 1.0000 0.0000 0.0000 0.5000 1.0000\n Ta Ta2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V1 1.0000 0.0000 0.5000 0.0000 1.0000\n V V2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4307 0.1716 0.1887 1.0000\n O O2 1.0000 0.5693 0.8284 0.8113 1.0000\n O O3 1.0000 0.0692 0.3132 0.6789 1.0000\n O O4 1.0000 0.2500 0.8642 0.5568 1.0000\n O O5 1.0000 0.4308 0.3132 0.6789 1.0000\n O O6 1.0000 0.9308 0.6868 0.3211 1.0000\n O O7 1.0000 0.0693 0.1716 0.1887 1.0000\n O O8 1.0000 0.7500 0.3824 0.9419 1.0000\n O O9 1.0000 0.9307 0.8284 0.8113 1.0000\n O O10 1.0000 0.2500 0.6176 0.0581 1.0000\n O O11 1.0000 0.7500 0.1358 0.4432 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MnFe4(BiO3)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6470\n_cell_length_b 5.7106\n_cell_length_c 23.2512\n_cell_angle_alpha 96.2859\n_cell_angle_beta 89.7392\n_cell_angle_gamma 119.6250\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnFe4(BiO3)5\n_chemical_formula_sum 'Mn2 Fe8 Bi10 O30'\n_cell_volume 646.7969\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0085 0.8739 0.1434 1\n Mn Mn1 1 0.4060 0.4637 0.3445 1\n Fe Fe2 1 0.8130 0.0821 0.5450 1\n Fe Fe3 1 0.2114 0.6791 0.7450 1\n Fe Fe4 1 0.6111 0.2807 0.9446 1\n Fe Fe5 1 0.1140 0.7811 0.4444 1\n Fe Fe6 1 0.5137 0.3806 0.6450 1\n Fe Fe7 1 0.9130 0.9800 0.8444 1\n Fe Fe8 1 0.3084 0.5779 0.0439 1\n Fe Fe9 1 0.7182 0.1855 0.2462 1\n Bi Bi10 1 0.1040 0.8980 0.2988 1\n Bi Bi11 1 0.5039 0.5054 0.5006 1\n Bi Bi12 1 0.9026 0.1032 0.7008 1\n Bi Bi13 1 0.3017 0.7031 0.9001 1\n Bi Bi14 1 0.7017 0.3047 0.1016 1\n Bi Bi15 1 0.9966 0.0008 0.0001 1\n Bi Bi16 1 0.4095 0.6158 0.2009 1\n Bi Bi17 1 0.8029 0.2012 0.4003 1\n Bi Bi18 1 0.2030 0.8052 0.6011 1\n Bi Bi19 1 0.6012 0.4032 0.8004 1\n O O20 1 0.6100 0.7781 0.2926 1\n O O21 1 0.0126 0.3932 0.4866 1\n O O22 1 0.4155 0.9917 0.6871 1\n O O23 1 0.8157 0.5928 0.8867 1\n O O24 1 0.2105 0.1890 0.0878 1\n O O25 1 0.3200 0.9578 0.2120 1\n O O26 1 0.7034 0.5548 0.4068 1\n O O27 1 0.1061 0.1499 0.6078 1\n O O28 1 0.5065 0.7504 0.8073 1\n O O29 1 0.9023 0.3486 0.0080 1\n O O30 1 0.2006 0.6128 0.3771 1\n O O31 1 0.5955 0.2153 0.5779 1\n O O32 1 0.9952 0.8148 0.7772 1\n O O33 1 0.3888 0.4104 0.9763 1\n O O34 1 0.8010 0.0153 0.1780 1\n O O35 1 0.1074 0.3168 0.2820 1\n O O36 1 0.4954 0.9125 0.4776 1\n O O37 1 0.8965 0.5142 0.6777 1\n O O38 1 0.2962 0.1138 0.8764 1\n O O39 1 0.6842 0.7044 0.0733 1\n O O40 1 0.5476 0.2587 0.3121 1\n O O41 1 0.9517 0.8488 0.5075 1\n O O42 1 0.3503 0.4481 0.7077 1\n O O43 1 0.7529 0.0502 0.9074 1\n O O44 1 0.1574 0.6555 0.1077 1\n O O45 1 0.1709 0.1003 0.3898 1\n O O46 1 0.5626 0.6921 0.5875 1\n O O47 1 0.9629 0.2923 0.7871 1\n O O48 1 0.3594 0.8901 0.9862 1\n O O49 1 0.7758 0.5148 0.1853 1\n", + "output": "data_image0\n_chemical_formula_structural Mn2Fe8Bi9O30\n_chemical_formula_sum \"Mn2 Fe8 Bi9 O30\"\n_cell_length_a 5.6470\n_cell_length_b 5.7106\n_cell_length_c 23.2512\n_cell_angle_alpha 96.2859\n_cell_angle_beta 89.7392\n_cell_angle_gamma 119.6250\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0085 0.8739 0.1434 1.0000\n Mn Mn2 1.0000 0.4060 0.4637 0.3445 1.0000\n Fe Fe1 1.0000 0.8130 0.0821 0.5450 1.0000\n Fe Fe2 1.0000 0.2114 0.6791 0.7450 1.0000\n Fe Fe3 1.0000 0.6111 0.2807 0.9446 1.0000\n Fe Fe4 1.0000 0.1140 0.7811 0.4444 1.0000\n Fe Fe5 1.0000 0.5137 0.3806 0.6450 1.0000\n Fe Fe6 1.0000 0.9130 0.9800 0.8444 1.0000\n Fe Fe7 1.0000 0.3084 0.5779 0.0439 1.0000\n Fe Fe8 1.0000 0.7182 0.1855 0.2462 1.0000\n Bi Bi1 1.0000 0.1040 0.8980 0.2988 1.0000\n Bi Bi2 1.0000 0.9026 0.1032 0.7008 1.0000\n Bi Bi3 1.0000 0.3017 0.7031 0.9001 1.0000\n Bi Bi4 1.0000 0.7017 0.3047 0.1016 1.0000\n Bi Bi5 1.0000 0.9966 0.0008 0.0001 1.0000\n Bi Bi6 1.0000 0.4095 0.6158 0.2009 1.0000\n Bi Bi7 1.0000 0.8029 0.2012 0.4003 1.0000\n Bi Bi8 1.0000 0.2030 0.8052 0.6011 1.0000\n Bi Bi9 1.0000 0.6012 0.4032 0.8004 1.0000\n O O1 1.0000 0.6100 0.7781 0.2926 1.0000\n O O2 1.0000 0.0126 0.3932 0.4866 1.0000\n O O3 1.0000 0.4155 0.9917 0.6871 1.0000\n O O4 1.0000 0.8157 0.5928 0.8867 1.0000\n O O5 1.0000 0.2105 0.1890 0.0878 1.0000\n O O6 1.0000 0.3200 0.9578 0.2120 1.0000\n O O7 1.0000 0.7034 0.5548 0.4068 1.0000\n O O8 1.0000 0.1061 0.1499 0.6078 1.0000\n O O9 1.0000 0.5065 0.7504 0.8073 1.0000\n O O10 1.0000 0.9023 0.3486 0.0080 1.0000\n O O11 1.0000 0.2006 0.6128 0.3771 1.0000\n O O12 1.0000 0.5955 0.2153 0.5779 1.0000\n O O13 1.0000 0.9952 0.8148 0.7772 1.0000\n O O14 1.0000 0.3888 0.4104 0.9763 1.0000\n O O15 1.0000 0.8010 0.0153 0.1780 1.0000\n O O16 1.0000 0.1074 0.3168 0.2820 1.0000\n O O17 1.0000 0.4954 0.9125 0.4776 1.0000\n O O18 1.0000 0.8965 0.5142 0.6777 1.0000\n O O19 1.0000 0.2962 0.1138 0.8764 1.0000\n O O20 1.0000 0.6842 0.7044 0.0733 1.0000\n O O21 1.0000 0.5476 0.2587 0.3121 1.0000\n O O22 1.0000 0.9517 0.8488 0.5075 1.0000\n O O23 1.0000 0.3503 0.4481 0.7077 1.0000\n O O24 1.0000 0.7529 0.0502 0.9074 1.0000\n O O25 1.0000 0.1574 0.6555 0.1077 1.0000\n O O26 1.0000 0.1709 0.1003 0.3898 1.0000\n O O27 1.0000 0.5626 0.6921 0.5875 1.0000\n O O28 1.0000 0.9629 0.2923 0.7871 1.0000\n O O29 1.0000 0.3594 0.8901 0.9862 1.0000\n O O30 1.0000 0.7758 0.5148 0.1853 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6330\n_cell_length_b 5.6381\n_cell_length_c 16.9358\n_cell_angle_alpha 60.0029\n_cell_angle_beta 60.0952\n_cell_angle_gamma 59.9813\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiO2\n_chemical_formula_sum 'Ni12 O24'\n_cell_volume 380.5603\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.4965 0.4963 0.1692 1\n Ni Ni1 1 0.0003 0.5007 0.4997 1\n Ni Ni2 1 0.5004 0.4979 0.3341 1\n Ni Ni3 1 0.4964 0.9988 0.1693 1\n Ni Ni4 1 0.5006 0.5006 0.4997 1\n Ni Ni5 1 0.9997 0.4959 0.1692 1\n Ni Ni6 1 0.5006 0.5030 0.6657 1\n Ni Ni7 1 0.5007 0.0004 0.4997 1\n Ni Ni8 1 0.5015 0.5018 0.8317 1\n Ni Ni9 1 0.5016 0.0021 0.8314 1\n Ni Ni10 1 0.0014 0.5018 0.8316 1\n Ni Ni11 1 0.8822 0.8802 0.9512 1\n O O12 1 0.2423 0.2423 0.1004 1\n O O13 1 0.2429 0.7133 0.1002 1\n O O14 1 0.2621 0.2611 0.2385 1\n O O15 1 0.7097 0.2459 0.0994 1\n O O16 1 0.2644 0.2645 0.4218 1\n O O17 1 0.2937 0.7332 0.2462 1\n O O18 1 0.7371 0.7370 0.0962 1\n O O19 1 0.7359 0.2918 0.2460 1\n O O20 1 0.2658 0.7050 0.4213 1\n O O21 1 0.2660 0.2652 0.5679 1\n O O22 1 0.7064 0.2641 0.4219 1\n O O23 1 0.7358 0.7331 0.2460 1\n O O24 1 0.2663 0.2684 0.7527 1\n O O25 1 0.2953 0.7370 0.5775 1\n O O26 1 0.7353 0.7360 0.4312 1\n O O27 1 0.7352 0.2968 0.5781 1\n O O28 1 0.2675 0.2671 0.8993 1\n O O29 1 0.2652 0.7093 0.7533 1\n O O30 1 0.7078 0.2673 0.7531 1\n O O31 1 0.7366 0.7368 0.5775 1\n O O32 1 0.2886 0.7507 0.9033 1\n O O33 1 0.7516 0.2872 0.9033 1\n O O34 1 0.7355 0.7365 0.7638 1\n O O35 1 0.7496 0.7494 0.9036 1\n", + "output": "data_image0\n_chemical_formula_structural Ni11O24\n_chemical_formula_sum \"Ni11 O24\"\n_cell_length_a 5.6330\n_cell_length_b 5.6381\n_cell_length_c 16.9358\n_cell_angle_alpha 60.0029\n_cell_angle_beta 60.0952\n_cell_angle_gamma 59.9813\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.4965 0.4963 0.1692 1.0000\n Ni Ni2 1.0000 0.0003 0.5007 0.4997 1.0000\n Ni Ni3 1.0000 0.5004 0.4979 0.3341 1.0000\n Ni Ni4 1.0000 0.4964 0.9988 0.1693 1.0000\n Ni Ni5 1.0000 0.5006 0.5006 0.4997 1.0000\n Ni Ni6 1.0000 0.9997 0.4959 0.1692 1.0000\n Ni Ni7 1.0000 0.5006 0.5030 0.6657 1.0000\n Ni Ni8 1.0000 0.5007 0.0004 0.4997 1.0000\n Ni Ni9 1.0000 0.5015 0.5018 0.8317 1.0000\n Ni Ni10 1.0000 0.5016 0.0021 0.8314 1.0000\n Ni Ni11 1.0000 0.8822 0.8802 0.9512 1.0000\n O O1 1.0000 0.2423 0.2423 0.1004 1.0000\n O O2 1.0000 0.2429 0.7133 0.1002 1.0000\n O O3 1.0000 0.2621 0.2611 0.2385 1.0000\n O O4 1.0000 0.7097 0.2459 0.0994 1.0000\n O O5 1.0000 0.2644 0.2645 0.4218 1.0000\n O O6 1.0000 0.2937 0.7332 0.2462 1.0000\n O O7 1.0000 0.7371 0.7370 0.0962 1.0000\n O O8 1.0000 0.7359 0.2918 0.2460 1.0000\n O O9 1.0000 0.2658 0.7050 0.4213 1.0000\n O O10 1.0000 0.2660 0.2652 0.5679 1.0000\n O O11 1.0000 0.7064 0.2641 0.4219 1.0000\n O O12 1.0000 0.7358 0.7331 0.2460 1.0000\n O O13 1.0000 0.2663 0.2684 0.7527 1.0000\n O O14 1.0000 0.2953 0.7370 0.5775 1.0000\n O O15 1.0000 0.7353 0.7360 0.4312 1.0000\n O O16 1.0000 0.7352 0.2968 0.5781 1.0000\n O O17 1.0000 0.2675 0.2671 0.8993 1.0000\n O O18 1.0000 0.2652 0.7093 0.7533 1.0000\n O O19 1.0000 0.7078 0.2673 0.7531 1.0000\n O O20 1.0000 0.7366 0.7368 0.5775 1.0000\n O O21 1.0000 0.2886 0.7507 0.9033 1.0000\n O O22 1.0000 0.7516 0.2872 0.9033 1.0000\n O O23 1.0000 0.7355 0.7365 0.7638 1.0000\n O O24 1.0000 0.7496 0.7494 0.9036 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YB2Pd7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9942\n_cell_length_b 5.9942\n_cell_length_c 5.9942\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YB2Pd7\n_chemical_formula_sum 'Y1 B2 Pd7'\n_cell_volume 152.2914\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.0000 0.0000 1\n B B1 1 0.7500 0.7500 0.7500 1\n B B2 1 0.2500 0.2500 0.2500 1\n Pd Pd3 1 0.5000 0.0000 0.5000 1\n Pd Pd4 1 0.0000 0.0000 0.5000 1\n Pd Pd5 1 0.5000 0.5000 0.0000 1\n Pd Pd6 1 0.5000 0.5000 0.5000 1\n Pd Pd7 1 0.0000 0.5000 0.5000 1\n Pd Pd8 1 0.5000 0.0000 0.0000 1\n Pd Pd9 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural B2Pd7\n_chemical_formula_sum \"B2 Pd7\"\n_cell_length_a 5.9942\n_cell_length_b 5.9942\n_cell_length_c 5.9942\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.7500 0.7500 0.7500 1.0000\n B B2 1.0000 0.2500 0.2500 0.2500 1.0000\n Pd Pd1 1.0000 0.5000 0.0000 0.5000 1.0000\n Pd Pd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Pd Pd3 1.0000 0.5000 0.5000 0.0000 1.0000\n Pd Pd4 1.0000 0.5000 0.5000 0.5000 1.0000\n Pd Pd5 1.0000 0.0000 0.5000 0.5000 1.0000\n Pd Pd6 1.0000 0.5000 0.0000 0.0000 1.0000\n Pd Pd7 1.0000 0.0000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca2CuWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7216\n_cell_length_b 5.5096\n_cell_length_c 9.4007\n_cell_angle_alpha 54.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2CuWO6\n_chemical_formula_sum 'Ca4 Cu2 W2 O12'\n_cell_volume 240.8788\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0573 0.2661 0.7472 1\n Ca Ca1 1 0.5573 0.7339 0.7528 1\n Ca Ca2 1 0.9427 0.7339 0.2528 1\n Ca Ca3 1 0.4427 0.2661 0.2472 1\n Cu Cu4 1 0.0000 0.5000 0.0000 1\n Cu Cu5 1 0.5000 0.5000 0.5000 1\n W W6 1 0.0000 0.0000 0.5000 1\n W W7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.2814 0.7611 0.5538 1\n O O9 1 0.7814 0.2389 0.9462 1\n O O10 1 0.7186 0.2389 0.4462 1\n O O11 1 0.2186 0.7611 0.0538 1\n O O12 1 0.1890 0.3332 0.4538 1\n O O13 1 0.6890 0.6668 0.0462 1\n O O14 1 0.8110 0.6668 0.5462 1\n O O15 1 0.3110 0.3332 0.9538 1\n O O16 1 0.4674 0.1505 0.7540 1\n O O17 1 0.9674 0.8495 0.7460 1\n O O18 1 0.0326 0.1505 0.2540 1\n O O19 1 0.5326 0.8495 0.2460 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Cu2W2O11\n_chemical_formula_sum \"Ca4 Cu2 W2 O11\"\n_cell_length_a 5.7216\n_cell_length_b 5.5096\n_cell_length_c 9.4007\n_cell_angle_alpha 54.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0573 0.2661 0.7472 1.0000\n Ca Ca2 1.0000 0.5573 0.7339 0.7528 1.0000\n Ca Ca3 1.0000 0.9427 0.7339 0.2528 1.0000\n Ca Ca4 1.0000 0.4427 0.2661 0.2472 1.0000\n Cu Cu1 1.0000 0.0000 0.5000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.5000 1.0000\n W W2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2814 0.7611 0.5538 1.0000\n O O2 1.0000 0.7814 0.2389 0.9462 1.0000\n O O3 1.0000 0.7186 0.2389 0.4462 1.0000\n O O4 1.0000 0.2186 0.7611 0.0538 1.0000\n O O5 1.0000 0.1890 0.3332 0.4538 1.0000\n O O6 1.0000 0.6890 0.6668 0.0462 1.0000\n O O7 1.0000 0.8110 0.6668 0.5462 1.0000\n O O8 1.0000 0.3110 0.3332 0.9538 1.0000\n O O9 1.0000 0.9674 0.8495 0.7460 1.0000\n O O10 1.0000 0.0326 0.1505 0.2540 1.0000\n O O11 1.0000 0.5326 0.8495 0.2460 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5Ti2Mn3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2404\n_cell_length_b 5.2908\n_cell_length_c 7.8887\n_cell_angle_alpha 107.9592\n_cell_angle_beta 101.1121\n_cell_angle_gamma 101.6364\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Ti2Mn3O10\n_chemical_formula_sum 'Li5 Ti2 Mn3 O10'\n_cell_volume 196.0161\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2176 0.4952 0.3996 1\n Li Li1 1 0.3926 0.5099 0.7845 1\n Li Li2 1 0.5051 0.9888 0.5061 1\n Li Li3 1 0.7855 0.5006 0.6038 1\n Li Li4 1 0.6053 0.4855 0.2213 1\n Ti Ti5 1 0.0995 0.0290 0.6882 1\n Ti Ti6 1 0.9011 0.9693 0.3144 1\n Mn Mn7 1 0.9977 0.5001 0.0007 1\n Mn Mn8 1 0.6872 0.9904 0.8952 1\n Mn Mn9 1 0.3115 0.0083 0.1077 1\n O O10 1 0.0505 0.2325 0.8332 1\n O O11 1 0.1349 0.7857 0.5422 1\n O O12 1 0.3160 0.7519 0.9352 1\n O O13 1 0.2172 0.2612 0.2345 1\n O O14 1 0.4250 0.2344 0.6527 1\n O O15 1 0.5745 0.7630 0.3495 1\n O O16 1 0.7782 0.7382 0.7656 1\n O O17 1 0.6801 0.2475 0.0659 1\n O O18 1 0.8647 0.2111 0.4596 1\n O O19 1 0.9475 0.7664 0.1678 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ti2Mn3O10\n_chemical_formula_sum \"Li4 Ti2 Mn3 O10\"\n_cell_length_a 5.2404\n_cell_length_b 5.2908\n_cell_length_c 7.8887\n_cell_angle_alpha 107.9592\n_cell_angle_beta 101.1121\n_cell_angle_gamma 101.6364\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2176 0.4952 0.3996 1.0000\n Li Li2 1.0000 0.3926 0.5099 0.7845 1.0000\n Li Li3 1.0000 0.5051 0.9888 0.5061 1.0000\n Li Li4 1.0000 0.6053 0.4855 0.2213 1.0000\n Ti Ti1 1.0000 0.0995 0.0290 0.6882 1.0000\n Ti Ti2 1.0000 0.9011 0.9693 0.3144 1.0000\n Mn Mn1 1.0000 0.9977 0.5001 0.0007 1.0000\n Mn Mn2 1.0000 0.6872 0.9904 0.8952 1.0000\n Mn Mn3 1.0000 0.3115 0.0083 0.1077 1.0000\n O O1 1.0000 0.0505 0.2325 0.8332 1.0000\n O O2 1.0000 0.1349 0.7857 0.5422 1.0000\n O O3 1.0000 0.3160 0.7519 0.9352 1.0000\n O O4 1.0000 0.2172 0.2612 0.2345 1.0000\n O O5 1.0000 0.4250 0.2344 0.6527 1.0000\n O O6 1.0000 0.5745 0.7630 0.3495 1.0000\n O O7 1.0000 0.7782 0.7382 0.7656 1.0000\n O O8 1.0000 0.6801 0.2475 0.0659 1.0000\n O O9 1.0000 0.8647 0.2111 0.4596 1.0000\n O O10 1.0000 0.9475 0.7664 0.1678 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li9Mn2Co5O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1401\n_cell_length_b 5.8303\n_cell_length_c 10.3370\n_cell_angle_alpha 104.8057\n_cell_angle_beta 95.1781\n_cell_angle_gamma 108.1616\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Mn2Co5O16\n_chemical_formula_sum 'Li9 Mn2 Co5 O16'\n_cell_volume 279.6610\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3786 0.8062 0.1222 1\n Li Li1 1 0.1229 0.9405 0.3718 1\n Li Li2 1 0.8814 0.0710 0.6205 1\n Li Li3 1 0.6243 0.2000 0.8815 1\n Li Li4 1 0.3787 0.3196 0.1239 1\n Li Li5 1 0.1250 0.4347 0.3728 1\n Li Li6 1 0.8783 0.5588 0.6230 1\n Li Li7 1 0.6101 0.6714 0.8847 1\n Li Li8 1 0.9995 0.4960 0.0021 1\n Mn Mn9 1 0.0057 0.0011 0.0022 1\n Mn Mn10 1 0.2431 0.8748 0.7523 1\n Co Co11 1 0.7527 0.1220 0.2488 1\n Co Co12 1 0.4938 0.2524 0.4982 1\n Co Co13 1 0.2456 0.3815 0.7510 1\n Co Co14 1 0.7520 0.6147 0.2503 1\n Co Co15 1 0.5003 0.7502 0.5002 1\n O O16 1 0.7078 0.6718 0.0658 1\n O O17 1 0.4856 0.7816 0.3125 1\n O O18 1 0.1976 0.9264 0.5691 1\n O O19 1 0.9673 0.0375 0.8137 1\n O O20 1 0.7207 0.1401 0.0661 1\n O O21 1 0.4336 0.2736 0.3233 1\n O O22 1 0.2062 0.4318 0.5682 1\n O O23 1 0.9712 0.5441 0.8035 1\n O O24 1 0.0762 0.9678 0.1735 1\n O O25 1 0.7868 0.0711 0.4356 1\n O O26 1 0.5251 0.2219 0.6837 1\n O O27 1 0.2993 0.3298 0.9301 1\n O O28 1 0.0165 0.4511 0.1979 1\n O O29 1 0.7952 0.5753 0.4343 1\n O O30 1 0.5226 0.7230 0.6896 1\n O O31 1 0.2965 0.8580 0.9277 1\n", + "output": "data_image0\n_chemical_formula_structural Li9Mn2Co5O15\n_chemical_formula_sum \"Li9 Mn2 Co5 O15\"\n_cell_length_a 5.1401\n_cell_length_b 5.8303\n_cell_length_c 10.3370\n_cell_angle_alpha 104.8057\n_cell_angle_beta 95.1781\n_cell_angle_gamma 108.1616\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3786 0.8062 0.1222 1.0000\n Li Li2 1.0000 0.1229 0.9405 0.3718 1.0000\n Li Li3 1.0000 0.8814 0.0710 0.6205 1.0000\n Li Li4 1.0000 0.6243 0.2000 0.8815 1.0000\n Li Li5 1.0000 0.3787 0.3196 0.1239 1.0000\n Li Li6 1.0000 0.1250 0.4347 0.3728 1.0000\n Li Li7 1.0000 0.8783 0.5588 0.6230 1.0000\n Li Li8 1.0000 0.6101 0.6714 0.8847 1.0000\n Li Li9 1.0000 0.9995 0.4960 0.0021 1.0000\n Mn Mn1 1.0000 0.0057 0.0011 0.0022 1.0000\n Mn Mn2 1.0000 0.2431 0.8748 0.7523 1.0000\n Co Co1 1.0000 0.7527 0.1220 0.2488 1.0000\n Co Co2 1.0000 0.4938 0.2524 0.4982 1.0000\n Co Co3 1.0000 0.2456 0.3815 0.7510 1.0000\n Co Co4 1.0000 0.7520 0.6147 0.2503 1.0000\n Co Co5 1.0000 0.5003 0.7502 0.5002 1.0000\n O O1 1.0000 0.7078 0.6718 0.0658 1.0000\n O O2 1.0000 0.4856 0.7816 0.3125 1.0000\n O O3 1.0000 0.1976 0.9264 0.5691 1.0000\n O O4 1.0000 0.9673 0.0375 0.8137 1.0000\n O O5 1.0000 0.7207 0.1401 0.0661 1.0000\n O O6 1.0000 0.4336 0.2736 0.3233 1.0000\n O O7 1.0000 0.2062 0.4318 0.5682 1.0000\n O O8 1.0000 0.9712 0.5441 0.8035 1.0000\n O O9 1.0000 0.0762 0.9678 0.1735 1.0000\n O O10 1.0000 0.7868 0.0711 0.4356 1.0000\n O O11 1.0000 0.5251 0.2219 0.6837 1.0000\n O O12 1.0000 0.0165 0.4511 0.1979 1.0000\n O O13 1.0000 0.7952 0.5753 0.4343 1.0000\n O O14 1.0000 0.5226 0.7230 0.6896 1.0000\n O O15 1.0000 0.2965 0.8580 0.9277 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaNiF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9721\n_cell_length_b 5.4009\n_cell_length_c 7.5252\n_cell_angle_alpha 69.8367\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiF5\n_chemical_formula_sum 'Ca4 Ni4 F20'\n_cell_volume 380.4583\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0220 0.5372 0.7415 1\n Ca Ca1 1 0.5220 0.4628 0.7585 1\n Ca Ca2 1 0.9780 0.4628 0.2585 1\n Ca Ca3 1 0.4780 0.5372 0.2415 1\n Ni Ni4 1 0.7527 0.1109 0.6004 1\n Ni Ni5 1 0.2527 0.8891 0.8996 1\n Ni Ni6 1 0.2473 0.8891 0.3996 1\n Ni Ni7 1 0.7473 0.1109 0.1004 1\n F F8 1 0.8748 0.4045 0.5557 1\n F F9 1 0.3748 0.5955 0.9443 1\n F F10 1 0.1252 0.5955 0.4443 1\n F F11 1 0.6252 0.4045 0.0557 1\n F F12 1 0.6155 0.3632 0.5002 1\n F F13 1 0.1155 0.6368 -0.0002 1\n F F14 1 0.3845 0.6368 0.4998 1\n F F15 1 0.8845 0.3632 0.0002 1\n F F16 1 0.3961 0.1034 0.7995 1\n F F17 1 0.8961 0.8966 0.7005 1\n F F18 1 0.6039 0.8966 0.2005 1\n F F19 1 0.1039 0.1034 0.2995 1\n F F20 1 0.1375 0.1628 0.8691 1\n F F21 1 0.6375 0.8372 0.6309 1\n F F22 1 0.8625 0.8372 0.1309 1\n F F23 1 0.3625 0.1628 0.3691 1\n F F24 1 0.6931 0.1412 0.8421 1\n F F25 1 0.1931 0.8588 0.6579 1\n F F26 1 0.3069 0.8588 0.1579 1\n F F27 1 0.8069 0.1412 0.3421 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Ni3F20\n_chemical_formula_sum \"Ca4 Ni3 F20\"\n_cell_length_a 9.9721\n_cell_length_b 5.4009\n_cell_length_c 7.5252\n_cell_angle_alpha 69.8367\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0220 0.5372 0.7415 1.0000\n Ca Ca2 1.0000 0.5220 0.4628 0.7585 1.0000\n Ca Ca3 1.0000 0.9780 0.4628 0.2585 1.0000\n Ca Ca4 1.0000 0.4780 0.5372 0.2415 1.0000\n Ni Ni1 1.0000 0.7527 0.1109 0.6004 1.0000\n Ni Ni2 1.0000 0.2527 0.8891 0.8996 1.0000\n Ni Ni3 1.0000 0.2473 0.8891 0.3996 1.0000\n F F1 1.0000 0.8748 0.4045 0.5557 1.0000\n F F2 1.0000 0.3748 0.5955 0.9443 1.0000\n F F3 1.0000 0.1252 0.5955 0.4443 1.0000\n F F4 1.0000 0.6252 0.4045 0.0557 1.0000\n F F5 1.0000 0.6155 0.3632 0.5002 1.0000\n F F6 1.0000 0.1155 0.6368 0.9998 1.0000\n F F7 1.0000 0.3845 0.6368 0.4998 1.0000\n F F8 1.0000 0.8845 0.3632 0.0002 1.0000\n F F9 1.0000 0.3961 0.1034 0.7995 1.0000\n F F10 1.0000 0.8961 0.8966 0.7005 1.0000\n F F11 1.0000 0.6039 0.8966 0.2005 1.0000\n F F12 1.0000 0.1039 0.1034 0.2995 1.0000\n F F13 1.0000 0.1375 0.1628 0.8691 1.0000\n F F14 1.0000 0.6375 0.8372 0.6309 1.0000\n F F15 1.0000 0.8625 0.8372 0.1309 1.0000\n F F16 1.0000 0.3625 0.1628 0.3691 1.0000\n F F17 1.0000 0.6931 0.1412 0.8421 1.0000\n F F18 1.0000 0.1931 0.8588 0.6579 1.0000\n F F19 1.0000 0.3069 0.8588 0.1579 1.0000\n F F20 1.0000 0.8069 0.1412 0.3421 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr9Zn2(CuO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.3528\n_cell_length_b 11.3528\n_cell_length_c 11.3641\n_cell_angle_alpha 81.5230\n_cell_angle_beta 81.5230\n_cell_angle_gamma 18.5286\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr9Zn2(CuO7)2\n_chemical_formula_sum 'Sr9 Zn2 Cu2 O14'\n_cell_volume 460.2230\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.6944 0.6944 0.4275 1\n Sr Sr1 1 0.6793 0.6793 0.0831 1\n Sr Sr2 1 0.6816 0.6816 0.7880 1\n Sr Sr3 1 0.3087 0.3087 0.2177 1\n Sr Sr4 1 0.5152 0.5152 0.1746 1\n Sr Sr5 1 0.4961 0.4961 0.5005 1\n Sr Sr6 1 0.3075 0.3075 0.5811 1\n Sr Sr7 1 0.4819 0.4819 0.8058 1\n Sr Sr8 1 0.3213 0.3213 0.8755 1\n Zn Zn9 1 0.8951 0.8951 0.0444 1\n Zn Zn10 1 0.1102 0.1102 0.2980 1\n Cu Cu11 1 0.1054 0.1054 0.6217 1\n Cu Cu12 1 0.8923 0.8923 0.3748 1\n O O13 1 0.2009 0.2009 0.2756 1\n O O14 1 0.8034 0.8034 0.0735 1\n O O15 1 0.9725 0.9725 0.3529 1\n O O16 1 0.0888 0.0888 0.1392 1\n O O17 1 0.8106 0.8106 0.4015 1\n O O18 1 0.5919 0.5919 0.3649 1\n O O19 1 0.2053 0.2053 0.9256 1\n O O20 1 0.7902 0.7902 0.7287 1\n O O21 1 0.4174 0.4174 0.1006 1\n O O22 1 0.1872 0.1872 0.5981 1\n O O23 1 0.0251 0.0251 0.6449 1\n O O24 1 0.5772 0.5772 0.9119 1\n O O25 1 0.9113 0.9113 0.8727 1\n O O26 1 0.4037 0.4037 0.6540 1\n", + "output": "data_image0\n_chemical_formula_structural Sr8Zn2Cu2O14\n_chemical_formula_sum \"Sr8 Zn2 Cu2 O14\"\n_cell_length_a 11.3528\n_cell_length_b 11.3528\n_cell_length_c 11.3641\n_cell_angle_alpha 81.5230\n_cell_angle_beta 81.5230\n_cell_angle_gamma 18.5286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.6944 0.6944 0.4275 1.0000\n Sr Sr2 1.0000 0.6793 0.6793 0.0831 1.0000\n Sr Sr3 1.0000 0.6816 0.6816 0.7880 1.0000\n Sr Sr4 1.0000 0.3087 0.3087 0.2177 1.0000\n Sr Sr5 1.0000 0.5152 0.5152 0.1746 1.0000\n Sr Sr6 1.0000 0.4961 0.4961 0.5005 1.0000\n Sr Sr7 1.0000 0.3075 0.3075 0.5811 1.0000\n Sr Sr8 1.0000 0.4819 0.4819 0.8058 1.0000\n Zn Zn1 1.0000 0.8951 0.8951 0.0444 1.0000\n Zn Zn2 1.0000 0.1102 0.1102 0.2980 1.0000\n Cu Cu1 1.0000 0.1054 0.1054 0.6217 1.0000\n Cu Cu2 1.0000 0.8923 0.8923 0.3748 1.0000\n O O1 1.0000 0.2008 0.2009 0.2756 1.0000\n O O2 1.0000 0.8034 0.8034 0.0735 1.0000\n O O3 1.0000 0.9725 0.9725 0.3529 1.0000\n O O4 1.0000 0.0888 0.0888 0.1392 1.0000\n O O5 1.0000 0.8106 0.8106 0.4015 1.0000\n O O6 1.0000 0.5919 0.5919 0.3649 1.0000\n O O7 1.0000 0.2053 0.2053 0.9256 1.0000\n O O8 1.0000 0.7902 0.7902 0.7287 1.0000\n O O9 1.0000 0.4174 0.4174 0.1006 1.0000\n O O10 1.0000 0.1872 0.1872 0.5981 1.0000\n O O11 1.0000 0.0251 0.0251 0.6449 1.0000\n O O12 1.0000 0.5772 0.5772 0.9119 1.0000\n O O13 1.0000 0.9113 0.9113 0.8727 1.0000\n O O14 1.0000 0.4037 0.4037 0.6540 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg3V2(BiO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5272\n_cell_length_b 7.5808\n_cell_length_c 7.4158\n_cell_angle_alpha 114.9675\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3V2(BiO6)2\n_chemical_formula_sum 'Mg3 V2 Bi2 O12'\n_cell_volume 281.6879\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7500 0.1002 0.2726 1\n Mg Mg1 1 0.2500 0.9002 0.7263 1\n Mg Mg2 1 0.2500 0.2855 0.1069 1\n V V3 1 0.7500 0.1938 0.8001 1\n V V4 1 0.2500 0.8028 0.2012 1\n Bi Bi5 1 0.2500 0.4099 0.5954 1\n Bi Bi6 1 0.7500 0.5859 0.4086 1\n O O7 1 0.7500 0.1022 0.5443 1\n O O8 1 0.2500 0.8961 0.4553 1\n O O9 1 0.2500 0.5477 0.0981 1\n O O10 1 0.7500 0.4369 0.8984 1\n O O11 1 0.0027 0.8974 0.1259 1\n O O12 1 0.4855 0.1178 0.8868 1\n O O13 1 0.0145 0.1178 0.8868 1\n O O14 1 0.4973 0.8974 0.1259 1\n O O15 1 0.5007 0.3275 0.3308 1\n O O16 1 0.0170 0.6675 0.6544 1\n O O17 1 0.9993 0.3275 0.3308 1\n O O18 1 0.4830 0.6675 0.6544 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2V2Bi2O12\n_chemical_formula_sum \"Mg2 V2 Bi2 O12\"\n_cell_length_a 5.5272\n_cell_length_b 7.5808\n_cell_length_c 7.4158\n_cell_angle_alpha 114.9675\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7500 0.1002 0.2726 1.0000\n Mg Mg2 1.0000 0.2500 0.2855 0.1069 1.0000\n V V1 1.0000 0.7500 0.1938 0.8001 1.0000\n V V2 1.0000 0.2500 0.8028 0.2012 1.0000\n Bi Bi1 1.0000 0.2500 0.4099 0.5954 1.0000\n Bi Bi2 1.0000 0.7500 0.5859 0.4086 1.0000\n O O1 1.0000 0.7500 0.1022 0.5443 1.0000\n O O2 1.0000 0.2500 0.8961 0.4553 1.0000\n O O3 1.0000 0.2500 0.5477 0.0981 1.0000\n O O4 1.0000 0.7500 0.4369 0.8984 1.0000\n O O5 1.0000 0.0027 0.8974 0.1259 1.0000\n O O6 1.0000 0.4855 0.1178 0.8868 1.0000\n O O7 1.0000 0.0145 0.1178 0.8868 1.0000\n O O8 1.0000 0.4973 0.8974 0.1259 1.0000\n O O9 1.0000 0.5007 0.3275 0.3308 1.0000\n O O10 1.0000 0.0170 0.6675 0.6544 1.0000\n O O11 1.0000 0.9993 0.3275 0.3308 1.0000\n O O12 1.0000 0.4830 0.6675 0.6544 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaLa2VO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6918\n_cell_length_b 5.6918\n_cell_length_c 5.6918\n_cell_angle_alpha 62.3738\n_cell_angle_beta 62.3738\n_cell_angle_gamma 62.3738\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaLa2VO6\n_chemical_formula_sum 'Ca1 La2 V1 O6'\n_cell_volume 137.2889\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5000 0.5000 0.5000 1\n La La1 1 0.7614 0.7614 0.7614 1\n La La2 1 0.2386 0.2386 0.2386 1\n V V3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7858 0.3294 0.1311 1\n O O5 1 0.1311 0.7858 0.3294 1\n O O6 1 0.3294 0.1311 0.7858 1\n O O7 1 0.2142 0.6706 0.8689 1\n O O8 1 0.6706 0.8689 0.2142 1\n O O9 1 0.8689 0.2142 0.6706 1\n", + "output": "data_image0\n_chemical_formula_structural CaLa2VO5\n_chemical_formula_sum \"Ca1 La2 V1 O5\"\n_cell_length_a 5.6918\n_cell_length_b 5.6918\n_cell_length_c 5.6918\n_cell_angle_alpha 62.3738\n_cell_angle_beta 62.3738\n_cell_angle_gamma 62.3738\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.5000 0.5000 0.5000 1.0000\n La La1 1.0000 0.7614 0.7614 0.7614 1.0000\n La La2 1.0000 0.2386 0.2386 0.2386 1.0000\n V V1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7858 0.3294 0.1311 1.0000\n O O2 1.0000 0.1311 0.7858 0.3294 1.0000\n O O3 1.0000 0.3294 0.1311 0.7858 1.0000\n O O4 1.0000 0.2142 0.6706 0.8689 1.0000\n O O5 1.0000 0.6706 0.8689 0.2142 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaCrF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5377\n_cell_length_b 6.5377\n_cell_length_c 6.5377\n_cell_angle_alpha 130.9414\n_cell_angle_beta 130.9415\n_cell_angle_gamma 71.9067\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCrF4\n_chemical_formula_sum 'Ca2 Cr2 F8'\n_cell_volume 155.9459\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7500 0.7500 1.0000 1\n Ca Ca1 1 0.2500 0.2500 0.0000 1\n Cr Cr2 1 0.0000 0.5000 0.5000 1\n Cr Cr3 1 0.5000 1.0000 0.5000 1\n F F4 1 0.9462 0.4462 0.1321 1\n F F5 1 0.6858 0.1859 0.1321 1\n F F6 1 0.0538 0.5538 0.8679 1\n F F7 1 0.5538 0.6859 0.5000 1\n F F8 1 0.3141 0.8141 0.8679 1\n F F9 1 0.8141 0.9462 0.5000 1\n F F10 1 0.4462 0.3141 0.5000 1\n F F11 1 0.1859 0.0538 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Cr2F7\n_chemical_formula_sum \"Ca2 Cr2 F7\"\n_cell_length_a 6.5377\n_cell_length_b 6.5377\n_cell_length_c 6.5377\n_cell_angle_alpha 130.9414\n_cell_angle_beta 130.9415\n_cell_angle_gamma 71.9067\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7500 0.7500 0.0000 1.0000\n Ca Ca2 1.0000 0.2500 0.2500 0.0000 1.0000\n Cr Cr1 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr2 1.0000 0.5000 1.0000 0.5000 1.0000\n F F1 1.0000 0.9462 0.4462 0.1321 1.0000\n F F2 1.0000 0.6858 0.1859 0.1321 1.0000\n F F3 1.0000 0.0538 0.5538 0.8679 1.0000\n F F4 1.0000 0.5538 0.6859 0.5000 1.0000\n F F5 1.0000 0.3141 0.8141 0.8679 1.0000\n F F6 1.0000 0.8141 0.9462 0.5000 1.0000\n F F7 1.0000 0.1859 0.0538 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V2ZnO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4256\n_cell_length_b 4.9159\n_cell_length_c 11.7791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2ZnO5\n_chemical_formula_sum 'V4 Zn2 O10'\n_cell_volume 198.3581\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.6010 0.8494 1\n V V1 1 0.5000 0.3990 0.6506 1\n V V2 1 0.5000 0.3990 0.3494 1\n V V3 1 0.0000 0.6010 0.1506 1\n Zn Zn4 1 0.5000 0.1706 0.0000 1\n Zn Zn5 1 0.0000 0.8294 0.5000 1\n O O6 1 0.5000 0.5863 0.5000 1\n O O7 1 0.0000 0.4137 0.0000 1\n O O8 1 0.5000 0.4316 0.8224 1\n O O9 1 0.0000 0.5684 0.6776 1\n O O10 1 0.5000 0.4316 0.1776 1\n O O11 1 0.0000 0.5684 0.3224 1\n O O12 1 0.0000 0.9320 0.1144 1\n O O13 1 0.5000 0.0680 0.3856 1\n O O14 1 0.5000 0.0680 0.6144 1\n O O15 1 0.0000 0.9320 0.8856 1\n", + "output": "data_image0\n_chemical_formula_structural V4Zn2O9\n_chemical_formula_sum \"V4 Zn2 O9\"\n_cell_length_a 3.4256\n_cell_length_b 4.9159\n_cell_length_c 11.7791\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.6010 0.8494 1.0000\n V V2 1.0000 0.5000 0.3990 0.6506 1.0000\n V V3 1.0000 0.5000 0.3990 0.3494 1.0000\n V V4 1.0000 0.0000 0.6010 0.1506 1.0000\n Zn Zn1 1.0000 0.5000 0.1706 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.8294 0.5000 1.0000\n O O1 1.0000 0.5000 0.5863 0.5000 1.0000\n O O2 1.0000 0.0000 0.4137 0.0000 1.0000\n O O3 1.0000 0.5000 0.4316 0.8224 1.0000\n O O4 1.0000 0.0000 0.5684 0.6776 1.0000\n O O5 1.0000 0.5000 0.4316 0.1776 1.0000\n O O6 1.0000 0.0000 0.5684 0.3224 1.0000\n O O7 1.0000 0.0000 0.9320 0.1144 1.0000\n O O8 1.0000 0.5000 0.0680 0.6144 1.0000\n O O9 1.0000 0.0000 0.9320 0.8856 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V4ZnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0985\n_cell_length_b 6.0985\n_cell_length_c 6.0985\n_cell_angle_alpha 58.2711\n_cell_angle_beta 58.2711\n_cell_angle_gamma 58.2711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4ZnO8\n_chemical_formula_sum 'V4 Zn1 O8'\n_cell_volume 154.0313\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.5000 0.5000 1\n V V1 1 0.5000 0.0000 0.5000 1\n V V2 1 0.5000 0.5000 0.0000 1\n V V3 1 0.0000 0.0000 0.0000 1\n Zn Zn4 1 0.5000 0.5000 0.5000 1\n O O5 1 0.2734 0.7567 0.7567 1\n O O6 1 0.2433 0.2433 0.7266 1\n O O7 1 0.7266 0.2433 0.2433 1\n O O8 1 0.2433 0.7266 0.2433 1\n O O9 1 0.2686 0.2686 0.2686 1\n O O10 1 0.7314 0.7314 0.7314 1\n O O11 1 0.7567 0.2734 0.7567 1\n O O12 1 0.7567 0.7567 0.2734 1\n", + "output": "data_image0\n_chemical_formula_structural V3ZnO8\n_chemical_formula_sum \"V3 Zn1 O8\"\n_cell_length_a 6.0985\n_cell_length_b 6.0985\n_cell_length_c 6.0985\n_cell_angle_alpha 58.2711\n_cell_angle_beta 58.2711\n_cell_angle_gamma 58.2711\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.5000 0.5000 1.0000\n V V2 1.0000 0.5000 0.0000 0.5000 1.0000\n V V3 1.0000 0.5000 0.5000 0.0000 1.0000\n Zn Zn1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2734 0.7567 0.7567 1.0000\n O O2 1.0000 0.2433 0.2433 0.7266 1.0000\n O O3 1.0000 0.7266 0.2433 0.2433 1.0000\n O O4 1.0000 0.2433 0.7266 0.2433 1.0000\n O O5 1.0000 0.2686 0.2686 0.2686 1.0000\n O O6 1.0000 0.7314 0.7314 0.7314 1.0000\n O O7 1.0000 0.7567 0.2734 0.7567 1.0000\n O O8 1.0000 0.7567 0.7567 0.2734 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KRuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6287\n_cell_length_b 5.6284\n_cell_length_c 7.4644\n_cell_angle_alpha 112.1402\n_cell_angle_beta 112.1404\n_cell_angle_gamma 90.0107\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRuO4\n_chemical_formula_sum 'K2 Ru2 O8'\n_cell_volume 200.0838\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6250 0.8752 0.2503 1\n K K1 1 0.3752 0.1251 0.7504 1\n Ru Ru2 1 0.1251 0.3753 0.2503 1\n Ru Ru3 1 0.8753 0.6250 0.7504 1\n O O4 1 0.2742 0.4229 0.0991 1\n O O5 1 0.6765 0.7742 0.5993 1\n O O6 1 0.9229 0.3248 0.5993 1\n O O7 1 0.8248 0.1765 0.0993 1\n O O8 1 0.1769 0.8213 0.9003 1\n O O9 1 0.0789 0.6769 0.4003 1\n O O10 1 0.3213 0.2238 0.4004 1\n O O11 1 0.7238 0.5789 0.9006 1\n", + "output": "data_image0\n_chemical_formula_structural K2Ru2O7\n_chemical_formula_sum \"K2 Ru2 O7\"\n_cell_length_a 5.6287\n_cell_length_b 5.6284\n_cell_length_c 7.4644\n_cell_angle_alpha 112.1402\n_cell_angle_beta 112.1404\n_cell_angle_gamma 90.0107\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6250 0.8752 0.2503 1.0000\n K K2 1.0000 0.3752 0.1251 0.7504 1.0000\n Ru Ru1 1.0000 0.1251 0.3753 0.2503 1.0000\n Ru Ru2 1.0000 0.8753 0.6250 0.7504 1.0000\n O O1 1.0000 0.2742 0.4229 0.0991 1.0000\n O O2 1.0000 0.6765 0.7742 0.5993 1.0000\n O O3 1.0000 0.9229 0.3248 0.5993 1.0000\n O O4 1.0000 0.8248 0.1765 0.0993 1.0000\n O O5 1.0000 0.1769 0.8213 0.9003 1.0000\n O O6 1.0000 0.0789 0.6769 0.4003 1.0000\n O O7 1.0000 0.7238 0.5789 0.9006 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaWO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9634\n_cell_length_b 8.6212\n_cell_length_c 8.8959\n_cell_angle_alpha 88.9527\n_cell_angle_beta 99.3777\n_cell_angle_gamma 99.0602\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWO2\n_chemical_formula_sum 'Ca4 W4 O8'\n_cell_volume 221.4351\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8463 0.4784 0.7318 1\n Ca Ca1 1 0.1537 0.5216 0.2682 1\n Ca Ca2 1 0.6553 0.8146 0.9744 1\n Ca Ca3 1 0.3447 0.1854 0.0256 1\n W W4 1 0.0673 0.1723 0.3907 1\n W W5 1 0.6698 0.1128 0.6949 1\n W W6 1 0.3302 0.8872 0.3051 1\n W W7 1 0.9327 0.8277 0.6093 1\n O O8 1 0.3188 0.7053 0.4660 1\n O O9 1 0.8582 0.0336 0.1720 1\n O O10 1 0.1418 0.9664 0.8280 1\n O O11 1 0.6812 0.2947 0.5340 1\n O O12 1 0.5517 0.3135 0.2556 1\n O O13 1 0.2880 0.2800 0.7932 1\n O O14 1 0.4483 0.6865 0.7444 1\n O O15 1 0.7120 0.7200 0.2068 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4W4O7\n_chemical_formula_sum \"Ca4 W4 O7\"\n_cell_length_a 2.9634\n_cell_length_b 8.6212\n_cell_length_c 8.8959\n_cell_angle_alpha 88.9527\n_cell_angle_beta 99.3777\n_cell_angle_gamma 99.0602\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8463 0.4784 0.7318 1.0000\n Ca Ca2 1.0000 0.1537 0.5216 0.2682 1.0000\n Ca Ca3 1.0000 0.6553 0.8146 0.9744 1.0000\n Ca Ca4 1.0000 0.3447 0.1854 0.0256 1.0000\n W W1 1.0000 0.0673 0.1723 0.3907 1.0000\n W W2 1.0000 0.6698 0.1128 0.6949 1.0000\n W W3 1.0000 0.3302 0.8872 0.3051 1.0000\n W W4 1.0000 0.9327 0.8277 0.6093 1.0000\n O O1 1.0000 0.8582 0.0336 0.1720 1.0000\n O O2 1.0000 0.1418 0.9664 0.8280 1.0000\n O O3 1.0000 0.6812 0.2947 0.5340 1.0000\n O O4 1.0000 0.5517 0.3135 0.2556 1.0000\n O O5 1.0000 0.2880 0.2800 0.7932 1.0000\n O O6 1.0000 0.4483 0.6865 0.7444 1.0000\n O O7 1.0000 0.7120 0.7200 0.2068 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8872\n_cell_length_b 8.1425\n_cell_length_c 8.4132\n_cell_angle_alpha 83.3537\n_cell_angle_beta 80.1801\n_cell_angle_gamma 80.0422\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNiO2\n_chemical_formula_sum 'Mg4 Ni4 O8'\n_cell_volume 191.1937\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8451 0.2280 0.5719 1\n Mg Mg1 1 0.1549 0.7720 0.4281 1\n Mg Mg2 1 0.5790 0.1310 0.2092 1\n Mg Mg3 1 0.4210 0.8690 0.7908 1\n Ni Ni4 1 0.1292 0.5541 0.6917 1\n Ni Ni5 1 0.7122 0.1901 0.8828 1\n Ni Ni6 1 0.2878 0.8099 0.1172 1\n Ni Ni7 1 0.8708 0.4459 0.3083 1\n O O8 1 0.3191 0.5954 0.2663 1\n O O9 1 0.8668 0.8217 0.9457 1\n O O10 1 0.1332 0.1783 0.0543 1\n O O11 1 0.6809 0.4047 0.7337 1\n O O12 1 0.5894 0.7188 0.6115 1\n O O13 1 0.3359 0.1063 0.7106 1\n O O14 1 0.4106 0.2812 0.3885 1\n O O15 1 0.6641 0.8937 0.2894 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Ni4O7\n_chemical_formula_sum \"Mg4 Ni4 O7\"\n_cell_length_a 2.8872\n_cell_length_b 8.1425\n_cell_length_c 8.4132\n_cell_angle_alpha 83.3537\n_cell_angle_beta 80.1801\n_cell_angle_gamma 80.0422\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8451 0.2280 0.5719 1.0000\n Mg Mg2 1.0000 0.1549 0.7720 0.4281 1.0000\n Mg Mg3 1.0000 0.5790 0.1310 0.2092 1.0000\n Mg Mg4 1.0000 0.4210 0.8690 0.7908 1.0000\n Ni Ni1 1.0000 0.1292 0.5541 0.6917 1.0000\n Ni Ni2 1.0000 0.7122 0.1901 0.8828 1.0000\n Ni Ni3 1.0000 0.2878 0.8099 0.1172 1.0000\n Ni Ni4 1.0000 0.8708 0.4459 0.3083 1.0000\n O O1 1.0000 0.3191 0.5954 0.2663 1.0000\n O O2 1.0000 0.8668 0.8217 0.9457 1.0000\n O O3 1.0000 0.1332 0.1783 0.0543 1.0000\n O O4 1.0000 0.6809 0.4047 0.7337 1.0000\n O O5 1.0000 0.3359 0.1063 0.7106 1.0000\n O O6 1.0000 0.4106 0.2812 0.3885 1.0000\n O O7 1.0000 0.6641 0.8937 0.2894 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg2Fe3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9161\n_cell_length_b 5.9161\n_cell_length_c 4.9285\n_cell_angle_alpha 71.9926\n_cell_angle_beta 71.9926\n_cell_angle_gamma 58.7128\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Fe3O8\n_chemical_formula_sum 'Mg2 Fe3 O8'\n_cell_volume 137.8302\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7229 0.7229 0.3397 1\n Mg Mg1 1 0.2771 0.2771 0.6603 1\n Fe Fe2 1 0.0000 0.0000 0.5000 1\n Fe Fe3 1 0.7416 0.2584 0.0000 1\n Fe Fe4 1 0.2584 0.7416 0.0000 1\n O O5 1 0.3936 0.3936 0.9342 1\n O O6 1 0.6064 0.6064 0.0658 1\n O O7 1 0.8923 0.8923 0.9260 1\n O O8 1 0.1077 0.1077 0.0740 1\n O O9 1 0.3452 0.8845 0.6042 1\n O O10 1 0.8845 0.3452 0.6042 1\n O O11 1 0.1155 0.6548 0.3958 1\n O O12 1 0.6548 0.1155 0.3958 1\n", + "output": "data_image0\n_chemical_formula_structural Mg2Fe3O7\n_chemical_formula_sum \"Mg2 Fe3 O7\"\n_cell_length_a 5.9161\n_cell_length_b 5.9161\n_cell_length_c 4.9285\n_cell_angle_alpha 71.9926\n_cell_angle_beta 71.9926\n_cell_angle_gamma 58.7128\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7229 0.7229 0.3397 1.0000\n Mg Mg2 1.0000 0.2771 0.2771 0.6603 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe2 1.0000 0.7416 0.2584 0.0000 1.0000\n Fe Fe3 1.0000 0.2584 0.7416 0.0000 1.0000\n O O1 1.0000 0.6064 0.6064 0.0658 1.0000\n O O2 1.0000 0.8923 0.8923 0.9260 1.0000\n O O3 1.0000 0.1077 0.1077 0.0740 1.0000\n O O4 1.0000 0.3452 0.8845 0.6042 1.0000\n O O5 1.0000 0.8845 0.3452 0.6042 1.0000\n O O6 1.0000 0.1155 0.6548 0.3958 1.0000\n O O7 1.0000 0.6548 0.1155 0.3958 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_UCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9134\n_cell_length_b 7.5458\n_cell_length_c 10.2672\n_cell_angle_alpha 108.5498\n_cell_angle_beta 91.0426\n_cell_angle_gamma 116.2038\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UCl5\n_chemical_formula_sum 'U2 Cl10'\n_cell_volume 447.6014\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.8926 0.0005 0.2113 1\n U U1 1 0.1074 0.9995 0.7887 1\n Cl Cl2 1 0.5174 0.7718 0.4204 1\n Cl Cl3 1 0.4826 0.2282 0.5796 1\n Cl Cl4 1 0.2726 0.2135 0.9575 1\n Cl Cl5 1 0.7274 0.7865 0.0425 1\n Cl Cl6 1 0.2551 0.7705 0.8477 1\n Cl Cl7 1 0.7449 0.2295 0.1523 1\n Cl Cl8 1 0.9516 0.2290 0.7478 1\n Cl Cl9 1 0.0484 0.7710 0.2522 1\n Cl Cl10 1 0.8946 0.7662 0.6735 1\n Cl Cl11 1 0.1054 0.2338 0.3265 1\n", + "output": "data_image0\n_chemical_formula_structural U2Cl9\n_chemical_formula_sum \"U2 Cl9\"\n_cell_length_a 6.9134\n_cell_length_b 7.5458\n_cell_length_c 10.2672\n_cell_angle_alpha 108.5498\n_cell_angle_beta 91.0426\n_cell_angle_gamma 116.2038\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.8926 0.0005 0.2113 1.0000\n U U2 1.0000 0.1074 0.9995 0.7887 1.0000\n Cl Cl1 1.0000 0.5174 0.7718 0.4204 1.0000\n Cl Cl2 1.0000 0.4826 0.2282 0.5796 1.0000\n Cl Cl3 1.0000 0.7274 0.7865 0.0425 1.0000\n Cl Cl4 1.0000 0.2551 0.7705 0.8477 1.0000\n Cl Cl5 1.0000 0.7449 0.2295 0.1523 1.0000\n Cl Cl6 1.0000 0.9516 0.2290 0.7478 1.0000\n Cl Cl7 1.0000 0.0484 0.7710 0.2522 1.0000\n Cl Cl8 1.0000 0.8946 0.7662 0.6735 1.0000\n Cl Cl9 1.0000 0.1054 0.2338 0.3265 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5453\n_cell_length_b 4.9092\n_cell_length_c 5.5196\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 123.1649\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.7500 0.3270 1\n Ti Ti1 1 -0.0000 0.2500 0.1730 1\n Ti Ti2 1 0.5000 0.2500 0.6730 1\n Ti Ti3 1 -0.0000 0.7500 0.8270 1\n O O4 1 0.7285 0.0814 0.3817 1\n O O5 1 0.2285 0.9186 0.1183 1\n O O6 1 0.7715 0.5814 0.1183 1\n O O7 1 0.2715 0.4186 0.3817 1\n O O8 1 0.7285 0.5814 0.6183 1\n O O9 1 0.2285 0.4186 0.8817 1\n O O10 1 0.7715 0.0814 0.8817 1\n O O11 1 0.2715 0.9186 0.6183 1\n", + "output": "data_image0\n_chemical_formula_structural Ti4O7\n_chemical_formula_sum \"Ti4 O7\"\n_cell_length_a 4.5453\n_cell_length_b 4.9092\n_cell_length_c 5.5196\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.5000 0.7500 0.3270 1.0000\n Ti Ti2 1.0000 0.0000 0.2500 0.1730 1.0000\n Ti Ti3 1.0000 0.5000 0.2500 0.6730 1.0000\n Ti Ti4 1.0000 0.0000 0.7500 0.8270 1.0000\n O O1 1.0000 0.7285 0.0814 0.3817 1.0000\n O O2 1.0000 0.2285 0.9186 0.1183 1.0000\n O O3 1.0000 0.7715 0.5814 0.1183 1.0000\n O O4 1.0000 0.2715 0.4186 0.3817 1.0000\n O O5 1.0000 0.7285 0.5814 0.6183 1.0000\n O O6 1.0000 0.2285 0.4186 0.8817 1.0000\n O O7 1.0000 0.2715 0.9186 0.6183 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 67 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaCd(BO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9879\n_cell_length_b 8.8833\n_cell_length_c 13.0421\n_cell_angle_alpha 48.0920\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCd(BO2)5\n_chemical_formula_sum 'La4 Cd4 B20 O40'\n_cell_volume 688.7466\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1774 0.9579 0.2350 1\n La La1 1 0.6774 0.0421 0.2650 1\n La La2 1 0.8226 0.0421 0.7650 1\n La La3 1 0.3226 0.9579 0.7350 1\n Cd Cd4 1 0.4090 0.4854 0.1240 1\n Cd Cd5 1 0.9090 0.5146 0.3760 1\n Cd Cd6 1 0.5910 0.5146 0.8760 1\n Cd Cd7 1 0.0910 0.4854 0.6240 1\n B B8 1 0.5784 0.6612 0.2548 1\n B B9 1 0.1739 0.5253 0.9073 1\n B B10 1 0.6739 0.4747 0.5927 1\n B B11 1 0.8261 0.4747 0.0927 1\n B B12 1 0.3261 0.5253 0.4073 1\n B B13 1 0.8952 0.8541 0.4973 1\n B B14 1 0.3952 0.1459 0.0027 1\n B B15 1 0.1048 0.1459 0.5027 1\n B B16 1 0.6048 0.8541 0.9973 1\n B B17 1 0.0784 0.3388 0.2452 1\n B B18 1 0.4216 0.3388 0.7452 1\n B B19 1 0.9216 0.6612 0.7548 1\n B B20 1 0.3268 0.0842 0.4004 1\n B B21 1 0.8268 0.9158 0.0996 1\n B B22 1 0.6732 0.9158 0.5996 1\n B B23 1 0.1732 0.0842 0.9004 1\n B B24 1 0.5296 0.2755 0.4425 1\n B B25 1 0.0296 0.7245 0.0575 1\n B B26 1 0.4704 0.7245 0.5575 1\n B B27 1 0.9704 0.2755 0.9425 1\n O O28 1 0.2129 0.1962 0.2754 1\n O O29 1 0.6711 0.4205 0.0784 1\n O O30 1 0.1711 0.5795 0.4216 1\n O O31 1 0.3289 0.5795 0.9216 1\n O O32 1 0.8289 0.4205 0.5784 1\n O O33 1 0.4445 0.1232 0.1124 1\n O O34 1 0.9445 0.8768 0.3876 1\n O O35 1 0.5555 0.8768 0.8875 1\n O O36 1 0.7129 0.8038 0.2246 1\n O O37 1 0.0555 0.1232 0.6125 1\n O O38 1 0.2871 0.1962 0.7754 1\n O O39 1 0.7871 0.8038 0.7246 1\n O O40 1 0.5348 0.7079 0.1253 1\n O O41 1 0.0348 0.2921 0.3747 1\n O O42 1 0.4652 0.2921 0.8747 1\n O O43 1 0.9652 0.7079 0.6253 1\n O O44 1 0.4248 0.6876 0.3043 1\n O O45 1 0.9248 0.3124 0.1957 1\n O O46 1 0.5752 0.3124 0.6957 1\n O O47 1 0.0752 0.6876 0.8043 1\n O O48 1 0.6403 0.4517 0.3571 1\n O O49 1 0.1403 0.5483 0.1429 1\n O O50 1 0.3597 0.5483 0.6429 1\n O O51 1 0.8597 0.4517 0.8571 1\n O O52 1 0.4681 0.2232 0.3612 1\n O O53 1 0.9681 0.7768 0.1388 1\n O O54 1 0.5319 0.7768 0.6388 1\n O O55 1 0.0319 0.2232 0.8612 1\n O O56 1 0.3906 0.9052 0.4242 1\n O O57 1 0.8906 0.0948 0.0758 1\n O O58 1 0.6094 0.0948 0.5758 1\n O O59 1 0.1196 0.3287 0.9857 1\n O O60 1 0.2322 0.0238 0.5199 1\n O O61 1 0.7322 0.9762 0.9801 1\n O O62 1 0.7678 0.9762 0.4801 1\n O O63 1 0.2678 0.0238 0.0199 1\n O O64 1 0.3804 0.3287 0.4857 1\n O O65 1 0.8804 0.6713 0.0143 1\n O O66 1 0.6196 0.6713 0.5143 1\n O O67 1 0.1094 0.9052 0.9242 1\n", + "output": "data_image0\n_chemical_formula_structural La4Cd4B20O39\n_chemical_formula_sum \"La4 Cd4 B20 O39\"\n_cell_length_a 7.9879\n_cell_length_b 8.8833\n_cell_length_c 13.0421\n_cell_angle_alpha 48.0920\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.1774 0.9579 0.2350 1.0000\n La La2 1.0000 0.6774 0.0421 0.2650 1.0000\n La La3 1.0000 0.8226 0.0421 0.7650 1.0000\n La La4 1.0000 0.3226 0.9579 0.7350 1.0000\n Cd Cd1 1.0000 0.4090 0.4854 0.1240 1.0000\n Cd Cd2 1.0000 0.9090 0.5146 0.3760 1.0000\n Cd Cd3 1.0000 0.5910 0.5146 0.8760 1.0000\n Cd Cd4 1.0000 0.0910 0.4854 0.6240 1.0000\n B B1 1.0000 0.5784 0.6612 0.2548 1.0000\n B B2 1.0000 0.1739 0.5253 0.9073 1.0000\n B B3 1.0000 0.6739 0.4747 0.5927 1.0000\n B B4 1.0000 0.8261 0.4747 0.0927 1.0000\n B B5 1.0000 0.3261 0.5253 0.4073 1.0000\n B B6 1.0000 0.8952 0.8541 0.4973 1.0000\n B B7 1.0000 0.3952 0.1459 0.0027 1.0000\n B B8 1.0000 0.1048 0.1459 0.5027 1.0000\n B B9 1.0000 0.6048 0.8541 0.9973 1.0000\n B B10 1.0000 0.0784 0.3388 0.2452 1.0000\n B B11 1.0000 0.4216 0.3388 0.7452 1.0000\n B B12 1.0000 0.9216 0.6612 0.7548 1.0000\n B B13 1.0000 0.3268 0.0842 0.4004 1.0000\n B B14 1.0000 0.8268 0.9158 0.0996 1.0000\n B B15 1.0000 0.6732 0.9158 0.5996 1.0000\n B B16 1.0000 0.1732 0.0842 0.9004 1.0000\n B B17 1.0000 0.5296 0.2755 0.4425 1.0000\n B B18 1.0000 0.0296 0.7245 0.0575 1.0000\n B B19 1.0000 0.4704 0.7245 0.5575 1.0000\n B B20 1.0000 0.9704 0.2755 0.9425 1.0000\n O O1 1.0000 0.2129 0.1962 0.2754 1.0000\n O O2 1.0000 0.6711 0.4205 0.0784 1.0000\n O O3 1.0000 0.1711 0.5795 0.4216 1.0000\n O O4 1.0000 0.3289 0.5795 0.9216 1.0000\n O O5 1.0000 0.8289 0.4205 0.5784 1.0000\n O O6 1.0000 0.4445 0.1232 0.1124 1.0000\n O O7 1.0000 0.9445 0.8768 0.3876 1.0000\n O O8 1.0000 0.5555 0.8768 0.8875 1.0000\n O O9 1.0000 0.7129 0.8038 0.2246 1.0000\n O O10 1.0000 0.0555 0.1232 0.6125 1.0000\n O O11 1.0000 0.2871 0.1962 0.7754 1.0000\n O O12 1.0000 0.7871 0.8038 0.7246 1.0000\n O O13 1.0000 0.5348 0.7079 0.1253 1.0000\n O O14 1.0000 0.0348 0.2921 0.3747 1.0000\n O O15 1.0000 0.4652 0.2921 0.8747 1.0000\n O O16 1.0000 0.9652 0.7079 0.6253 1.0000\n O O17 1.0000 0.4248 0.6876 0.3043 1.0000\n O O18 1.0000 0.9248 0.3124 0.1957 1.0000\n O O19 1.0000 0.5752 0.3124 0.6957 1.0000\n O O20 1.0000 0.0752 0.6876 0.8043 1.0000\n O O21 1.0000 0.6403 0.4517 0.3571 1.0000\n O O22 1.0000 0.1403 0.5483 0.1429 1.0000\n O O23 1.0000 0.3597 0.5483 0.6429 1.0000\n O O24 1.0000 0.8597 0.4517 0.8571 1.0000\n O O25 1.0000 0.4681 0.2232 0.3612 1.0000\n O O26 1.0000 0.9681 0.7768 0.1388 1.0000\n O O27 1.0000 0.5319 0.7768 0.6388 1.0000\n O O28 1.0000 0.0319 0.2232 0.8612 1.0000\n O O29 1.0000 0.3906 0.9052 0.4242 1.0000\n O O30 1.0000 0.8906 0.0948 0.0758 1.0000\n O O31 1.0000 0.6094 0.0948 0.5758 1.0000\n O O32 1.0000 0.1196 0.3287 0.9857 1.0000\n O O33 1.0000 0.2322 0.0238 0.5199 1.0000\n O O34 1.0000 0.7322 0.9762 0.9801 1.0000\n O O35 1.0000 0.7678 0.9762 0.4801 1.0000\n O O36 1.0000 0.2678 0.0238 0.0199 1.0000\n O O37 1.0000 0.3804 0.3287 0.4857 1.0000\n O O38 1.0000 0.8804 0.6713 0.0143 1.0000\n O O39 1.0000 0.6196 0.6713 0.5143 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 54 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SmCd(BO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9803\n_cell_length_b 8.7086\n_cell_length_c 12.7559\n_cell_angle_alpha 49.0293\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCd(BO2)5\n_chemical_formula_sum 'Sm4 Cd4 B20 O40'\n_cell_volume 669.3453\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.1831 0.9520 0.2403 1\n Sm Sm1 1 0.6831 0.0480 0.2597 1\n Sm Sm2 1 0.8169 0.0480 0.7597 1\n Sm Sm3 1 0.3169 0.9520 0.7403 1\n Cd Cd4 1 0.4050 0.4731 0.1287 1\n Cd Cd5 1 0.9050 0.5269 0.3713 1\n Cd Cd6 1 0.5950 0.5269 0.8713 1\n Cd Cd7 1 0.0950 0.4731 0.6287 1\n B B8 1 0.5738 0.6683 0.2478 1\n B B9 1 0.1746 0.5292 0.9055 1\n B B10 1 0.6746 0.4708 0.5945 1\n B B11 1 0.8254 0.4708 0.0945 1\n B B12 1 0.3254 0.5292 0.4055 1\n B B13 1 0.8945 0.8547 0.4889 1\n B B14 1 0.3945 0.1453 0.0111 1\n B B15 1 0.1055 0.1453 0.5111 1\n B B16 1 0.6055 0.8547 0.9889 1\n B B17 1 0.0738 0.3317 0.2522 1\n B B18 1 0.4262 0.3317 0.7522 1\n B B19 1 0.9262 0.6683 0.7478 1\n B B20 1 0.3238 0.0776 0.4052 1\n B B21 1 0.8238 0.9224 0.0948 1\n B B22 1 0.6762 0.9224 0.5948 1\n B B23 1 0.1762 0.0776 0.9052 1\n B B24 1 0.5303 0.2791 0.4418 1\n B B25 1 0.0303 0.7209 0.0582 1\n B B26 1 0.4697 0.7209 0.5582 1\n B B27 1 0.9697 0.2791 0.9418 1\n O O28 1 0.2054 0.1849 0.2823 1\n O O29 1 0.6709 0.4135 0.0806 1\n O O30 1 0.1709 0.5865 0.4194 1\n O O31 1 0.3291 0.5865 0.9194 1\n O O32 1 0.8291 0.4135 0.5806 1\n O O33 1 0.4401 0.1229 0.1233 1\n O O34 1 0.9401 0.8771 0.3767 1\n O O35 1 0.5599 0.8771 0.8767 1\n O O36 1 0.7054 0.8151 0.2177 1\n O O37 1 0.0599 0.1229 0.6233 1\n O O38 1 0.2946 0.1849 0.7823 1\n O O39 1 0.7946 0.8151 0.7177 1\n O O40 1 0.5321 0.7126 0.1165 1\n O O41 1 0.0321 0.2874 0.3835 1\n O O42 1 0.4679 0.2874 0.8835 1\n O O43 1 0.9679 0.7126 0.6165 1\n O O44 1 0.4186 0.6931 0.2976 1\n O O45 1 0.9186 0.3069 0.2024 1\n O O46 1 0.5814 0.3069 0.7024 1\n O O47 1 0.0814 0.6931 0.7976 1\n O O48 1 0.6377 0.4589 0.3505 1\n O O49 1 0.1377 0.5411 0.1495 1\n O O50 1 0.3623 0.5411 0.6495 1\n O O51 1 0.8623 0.4589 0.8505 1\n O O52 1 0.4661 0.2184 0.3628 1\n O O53 1 0.9661 0.7816 0.1372 1\n O O54 1 0.5339 0.7816 0.6372 1\n O O55 1 0.0339 0.2184 0.8628 1\n O O56 1 0.3839 0.8970 0.4270 1\n O O57 1 0.8839 0.1030 0.0730 1\n O O58 1 0.6161 0.1030 0.5730 1\n O O59 1 0.1171 0.3324 0.9879 1\n O O60 1 0.2342 0.0227 0.5271 1\n O O61 1 0.7342 0.9773 0.9729 1\n O O62 1 0.7658 0.9773 0.4729 1\n O O63 1 0.2658 0.0227 0.0271 1\n O O64 1 0.3829 0.3324 0.4879 1\n O O65 1 0.8829 0.6676 0.0121 1\n O O66 1 0.6171 0.6676 0.5121 1\n O O67 1 0.1161 0.8970 0.9270 1\n", + "output": "data_image0\n_chemical_formula_structural Sm4Cd4B20O39\n_chemical_formula_sum \"Sm4 Cd4 B20 O39\"\n_cell_length_a 7.9803\n_cell_length_b 8.7086\n_cell_length_c 12.7559\n_cell_angle_alpha 49.0293\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.1831 0.9520 0.2403 1.0000\n Sm Sm2 1.0000 0.6831 0.0480 0.2597 1.0000\n Sm Sm3 1.0000 0.8169 0.0480 0.7597 1.0000\n Sm Sm4 1.0000 0.3169 0.9520 0.7403 1.0000\n Cd Cd1 1.0000 0.4050 0.4731 0.1287 1.0000\n Cd Cd2 1.0000 0.9050 0.5269 0.3713 1.0000\n Cd Cd3 1.0000 0.5950 0.5269 0.8713 1.0000\n Cd Cd4 1.0000 0.0950 0.4731 0.6287 1.0000\n B B1 1.0000 0.5738 0.6683 0.2478 1.0000\n B B2 1.0000 0.1746 0.5292 0.9055 1.0000\n B B3 1.0000 0.6746 0.4708 0.5945 1.0000\n B B4 1.0000 0.8254 0.4708 0.0945 1.0000\n B B5 1.0000 0.3254 0.5292 0.4055 1.0000\n B B6 1.0000 0.8945 0.8547 0.4890 1.0000\n B B7 1.0000 0.3945 0.1453 0.0111 1.0000\n B B8 1.0000 0.1055 0.1453 0.5111 1.0000\n B B9 1.0000 0.6055 0.8547 0.9889 1.0000\n B B10 1.0000 0.0738 0.3317 0.2522 1.0000\n B B11 1.0000 0.4262 0.3317 0.7522 1.0000\n B B12 1.0000 0.9262 0.6683 0.7478 1.0000\n B B13 1.0000 0.3238 0.0776 0.4052 1.0000\n B B14 1.0000 0.8238 0.9224 0.0948 1.0000\n B B15 1.0000 0.6762 0.9224 0.5948 1.0000\n B B16 1.0000 0.1762 0.0776 0.9052 1.0000\n B B17 1.0000 0.5303 0.2791 0.4418 1.0000\n B B18 1.0000 0.0303 0.7209 0.0582 1.0000\n B B19 1.0000 0.4697 0.7209 0.5582 1.0000\n B B20 1.0000 0.9697 0.2791 0.9418 1.0000\n O O1 1.0000 0.2054 0.1849 0.2823 1.0000\n O O2 1.0000 0.6709 0.4135 0.0806 1.0000\n O O3 1.0000 0.1709 0.5865 0.4194 1.0000\n O O4 1.0000 0.3291 0.5865 0.9194 1.0000\n O O5 1.0000 0.8291 0.4135 0.5806 1.0000\n O O6 1.0000 0.4401 0.1229 0.1233 1.0000\n O O7 1.0000 0.9401 0.8771 0.3767 1.0000\n O O8 1.0000 0.5599 0.8771 0.8767 1.0000\n O O9 1.0000 0.7054 0.8151 0.2177 1.0000\n O O10 1.0000 0.0599 0.1229 0.6233 1.0000\n O O11 1.0000 0.2946 0.1849 0.7823 1.0000\n O O12 1.0000 0.7946 0.8151 0.7177 1.0000\n O O13 1.0000 0.5321 0.7126 0.1165 1.0000\n O O14 1.0000 0.0321 0.2874 0.3835 1.0000\n O O15 1.0000 0.4679 0.2874 0.8835 1.0000\n O O16 1.0000 0.9679 0.7126 0.6165 1.0000\n O O17 1.0000 0.4186 0.6931 0.2976 1.0000\n O O18 1.0000 0.9186 0.3069 0.2024 1.0000\n O O19 1.0000 0.5814 0.3069 0.7024 1.0000\n O O20 1.0000 0.0814 0.6931 0.7976 1.0000\n O O21 1.0000 0.6377 0.4589 0.3505 1.0000\n O O22 1.0000 0.1377 0.5411 0.1495 1.0000\n O O23 1.0000 0.3623 0.5411 0.6495 1.0000\n O O24 1.0000 0.8623 0.4589 0.8505 1.0000\n O O25 1.0000 0.4661 0.2184 0.3628 1.0000\n O O26 1.0000 0.9661 0.7816 0.1372 1.0000\n O O27 1.0000 0.0339 0.2184 0.8628 1.0000\n O O28 1.0000 0.3839 0.8970 0.4270 1.0000\n O O29 1.0000 0.8839 0.1030 0.0730 1.0000\n O O30 1.0000 0.6161 0.1030 0.5730 1.0000\n O O31 1.0000 0.1171 0.3324 0.9879 1.0000\n O O32 1.0000 0.2342 0.0227 0.5271 1.0000\n O O33 1.0000 0.7342 0.9773 0.9729 1.0000\n O O34 1.0000 0.7658 0.9773 0.4729 1.0000\n O O35 1.0000 0.2658 0.0227 0.0271 1.0000\n O O36 1.0000 0.3829 0.3324 0.4879 1.0000\n O O37 1.0000 0.8829 0.6676 0.0121 1.0000\n O O38 1.0000 0.6171 0.6676 0.5121 1.0000\n O O39 1.0000 0.1161 0.8970 0.9270 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaDyNbSnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9373\n_cell_length_b 5.9727\n_cell_length_c 8.4913\n_cell_angle_alpha 89.6151\n_cell_angle_beta 89.8849\n_cell_angle_gamma 90.6953\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaDyNbSnO6\n_chemical_formula_sum 'Ba2 Dy2 Nb2 Sn2 O12'\n_cell_volume 301.0838\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5042 0.5188 0.2509 1\n Ba Ba1 1 0.4958 0.4812 0.7491 1\n Dy Dy2 1 -0.0000 0.5000 -0.0000 1\n Dy Dy3 1 0.5000 0.0000 0.5000 1\n Nb Nb4 1 0.5000 0.0000 -0.0000 1\n Nb Nb5 1 -0.0000 0.5000 0.5000 1\n Sn Sn6 1 0.0034 0.0137 0.2528 1\n Sn Sn7 1 0.9966 0.9863 0.7472 1\n O O8 1 0.2322 0.2012 0.9493 1\n O O9 1 0.2733 0.6987 0.5197 1\n O O10 1 0.7678 0.7988 0.0507 1\n O O11 1 0.7267 0.3013 0.4803 1\n O O12 1 0.3029 0.7291 0.9734 1\n O O13 1 0.1965 0.2237 0.5435 1\n O O14 1 0.6971 0.2709 0.0266 1\n O O15 1 0.8035 0.7763 0.4565 1\n O O16 1 0.4081 0.0034 0.2360 1\n O O17 1 0.0537 0.4711 0.2644 1\n O O18 1 0.5919 0.9966 0.7640 1\n O O19 1 0.9463 0.5289 0.7356 1\n", + "output": "data_image0\n_chemical_formula_structural BaDy2Nb2Sn2O12\n_chemical_formula_sum \"Ba1 Dy2 Nb2 Sn2 O12\"\n_cell_length_a 5.9373\n_cell_length_b 5.9727\n_cell_length_c 8.4913\n_cell_angle_alpha 89.6151\n_cell_angle_beta 89.8849\n_cell_angle_gamma 90.6953\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5042 0.5188 0.2509 1.0000\n Dy Dy1 1.0000 0.0000 0.5000 0.0000 1.0000\n Dy Dy2 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb2 1.0000 0.0000 0.5000 0.5000 1.0000\n Sn Sn1 1.0000 0.0034 0.0137 0.2528 1.0000\n Sn Sn2 1.0000 0.9966 0.9863 0.7472 1.0000\n O O1 1.0000 0.2322 0.2012 0.9493 1.0000\n O O2 1.0000 0.2733 0.6987 0.5197 1.0000\n O O3 1.0000 0.7678 0.7988 0.0507 1.0000\n O O4 1.0000 0.7267 0.3013 0.4803 1.0000\n O O5 1.0000 0.3029 0.7291 0.9734 1.0000\n O O6 1.0000 0.1965 0.2237 0.5435 1.0000\n O O7 1.0000 0.6971 0.2709 0.0266 1.0000\n O O8 1.0000 0.8035 0.7763 0.4565 1.0000\n O O9 1.0000 0.4081 0.0034 0.2360 1.0000\n O O10 1.0000 0.0537 0.4711 0.2644 1.0000\n O O11 1.0000 0.5919 0.9966 0.7640 1.0000\n O O12 1.0000 0.9463 0.5289 0.7356 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrCaDyFeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7194\n_cell_length_b 5.7194\n_cell_length_c 5.7194\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaDyFeO6\n_chemical_formula_sum 'Sr1 Ca1 Dy1 Fe1 O6'\n_cell_volume 132.2944\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Dy Dy2 1 0.0000 0.0000 0.0000 1\n Fe Fe3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7312 0.2688 0.2688 1\n O O5 1 0.2688 0.7312 0.7312 1\n O O6 1 0.7312 0.2688 0.7312 1\n O O7 1 0.2688 0.7312 0.2688 1\n O O8 1 0.7312 0.7312 0.2688 1\n O O9 1 0.2688 0.2688 0.7312 1\n", + "output": "data_image0\n_chemical_formula_structural SrCaDyFeO5\n_chemical_formula_sum \"Sr1 Ca1 Dy1 Fe1 O5\"\n_cell_length_a 5.7194\n_cell_length_b 5.7194\n_cell_length_c 5.7194\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Dy Dy1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7312 0.2688 0.2688 1.0000\n O O2 1.0000 0.2688 0.7312 0.7312 1.0000\n O O3 1.0000 0.7312 0.2688 0.7312 1.0000\n O O4 1.0000 0.7312 0.7312 0.2688 1.0000\n O O5 1.0000 0.2688 0.2688 0.7312 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KSrNbBiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9854\n_cell_length_b 5.9854\n_cell_length_c 5.9854\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrNbBiO6\n_chemical_formula_sum 'K1 Sr1 Nb1 Bi1 O6'\n_cell_volume 151.6239\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Nb Nb2 1 0.5000 0.5000 0.5000 1\n Bi Bi3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7371 0.2629 0.2629 1\n O O5 1 0.2629 0.7371 0.7371 1\n O O6 1 0.7371 0.2629 0.7371 1\n O O7 1 0.2629 0.7371 0.2629 1\n O O8 1 0.7371 0.7371 0.2629 1\n O O9 1 0.2629 0.2629 0.7371 1\n", + "output": "data_image0\n_chemical_formula_structural KSrNbBiO5\n_chemical_formula_sum \"K1 Sr1 Nb1 Bi1 O5\"\n_cell_length_a 5.9854\n_cell_length_b 5.9854\n_cell_length_c 5.9854\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7371 0.2629 0.2629 1.0000\n O O2 1.0000 0.2629 0.7371 0.7371 1.0000\n O O3 1.0000 0.7371 0.2629 0.7371 1.0000\n O O4 1.0000 0.2629 0.7371 0.2629 1.0000\n O O5 1.0000 0.7371 0.7371 0.2629 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaCaEuNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4335\n_cell_length_b 8.4839\n_cell_length_c 8.4704\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCaEuNbO6\n_chemical_formula_sum 'Ba4 Ca4 Eu4 Nb4 O24'\n_cell_volume 606.0477\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 -0.0000 0.0000 1\n Ba Ba1 1 0.5000 0.5000 0.5000 1\n Ba Ba2 1 0.5000 -0.0000 0.5000 1\n Ba Ba3 1 0.0000 -0.0000 0.5000 1\n Ca Ca4 1 0.0000 0.5000 0.5000 1\n Ca Ca5 1 0.5000 0.5000 0.0000 1\n Ca Ca6 1 0.5000 -0.0000 0.0000 1\n Ca Ca7 1 0.0000 0.5000 0.0000 1\n Eu Eu8 1 0.7475 0.7470 0.7552 1\n Eu Eu9 1 0.2525 0.2530 0.7552 1\n Eu Eu10 1 0.2525 0.7470 0.2448 1\n Eu Eu11 1 0.7475 0.2530 0.2448 1\n Nb Nb12 1 0.2471 0.2580 0.2451 1\n Nb Nb13 1 0.7529 0.7420 0.2451 1\n Nb Nb14 1 0.7529 0.2580 0.7549 1\n Nb Nb15 1 0.2471 0.7420 0.7549 1\n O O16 1 0.0164 0.2073 0.2678 1\n O O17 1 0.9836 0.7927 0.2678 1\n O O18 1 0.9836 0.2073 0.7322 1\n O O19 1 0.0164 0.7927 0.7322 1\n O O20 1 0.2954 0.0224 0.1996 1\n O O21 1 0.2954 0.9776 0.8004 1\n O O22 1 0.7046 0.9776 0.1996 1\n O O23 1 0.7046 0.0224 0.8004 1\n O O24 1 0.2041 0.3072 0.0155 1\n O O25 1 0.7959 0.3072 0.9845 1\n O O26 1 0.2041 0.6928 0.9845 1\n O O27 1 0.7959 0.6928 0.0155 1\n O O28 1 0.4809 0.3059 0.2048 1\n O O29 1 0.5191 0.6941 0.2048 1\n O O30 1 0.5191 0.3059 0.7952 1\n O O31 1 0.4809 0.6941 0.7952 1\n O O32 1 0.2030 0.4852 0.3023 1\n O O33 1 0.2030 0.5148 0.6977 1\n O O34 1 0.7970 0.5148 0.3023 1\n O O35 1 0.7970 0.4852 0.6977 1\n O O36 1 0.2811 0.2216 0.4800 1\n O O37 1 0.7189 0.2216 0.5200 1\n O O38 1 0.2811 0.7784 0.5200 1\n O O39 1 0.7189 0.7784 0.4800 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Ca4Eu4Nb4O23\n_chemical_formula_sum \"Ba4 Ca4 Eu4 Nb4 O23\"\n_cell_length_a 8.4335\n_cell_length_b 8.4839\n_cell_length_c 8.4704\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ba Ba2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ba Ba3 1.0000 0.5000 0.0000 0.5000 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.5000 1.0000\n Ca Ca1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ca Ca2 1.0000 0.5000 0.5000 0.0000 1.0000\n Ca Ca3 1.0000 0.5000 0.0000 0.0000 1.0000\n Ca Ca4 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.7475 0.7470 0.7552 1.0000\n Eu Eu2 1.0000 0.2525 0.2530 0.7552 1.0000\n Eu Eu3 1.0000 0.2525 0.7470 0.2448 1.0000\n Eu Eu4 1.0000 0.7475 0.2530 0.2448 1.0000\n Nb Nb1 1.0000 0.2471 0.2580 0.2451 1.0000\n Nb Nb2 1.0000 0.7529 0.7420 0.2451 1.0000\n Nb Nb3 1.0000 0.7529 0.2580 0.7549 1.0000\n Nb Nb4 1.0000 0.2471 0.7420 0.7549 1.0000\n O O1 1.0000 0.0164 0.2073 0.2678 1.0000\n O O2 1.0000 0.9836 0.7927 0.2678 1.0000\n O O3 1.0000 0.9836 0.2073 0.7322 1.0000\n O O4 1.0000 0.0164 0.7927 0.7322 1.0000\n O O5 1.0000 0.2954 0.0224 0.1996 1.0000\n O O6 1.0000 0.2954 0.9776 0.8004 1.0000\n O O7 1.0000 0.7046 0.9776 0.1996 1.0000\n O O8 1.0000 0.7046 0.0224 0.8004 1.0000\n O O9 1.0000 0.2041 0.3072 0.0155 1.0000\n O O10 1.0000 0.7959 0.3072 0.9845 1.0000\n O O11 1.0000 0.2041 0.6928 0.9845 1.0000\n O O12 1.0000 0.7959 0.6928 0.0155 1.0000\n O O13 1.0000 0.5191 0.6941 0.2048 1.0000\n O O14 1.0000 0.5191 0.3059 0.7952 1.0000\n O O15 1.0000 0.4809 0.6941 0.7952 1.0000\n O O16 1.0000 0.2030 0.4852 0.3023 1.0000\n O O17 1.0000 0.2030 0.5148 0.6977 1.0000\n O O18 1.0000 0.7970 0.5148 0.3023 1.0000\n O O19 1.0000 0.7970 0.4852 0.6977 1.0000\n O O20 1.0000 0.2811 0.2216 0.4800 1.0000\n O O21 1.0000 0.7189 0.2216 0.5200 1.0000\n O O22 1.0000 0.2811 0.7784 0.5200 1.0000\n O O23 1.0000 0.7189 0.7784 0.4800 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrLaEuSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9841\n_cell_length_b 5.9841\n_cell_length_c 8.6807\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLaEuSbO6\n_chemical_formula_sum 'Sr2 La2 Eu2 Sb2 O12'\n_cell_volume 310.8485\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 -0.0000 0.2500 1\n Sr Sr1 1 0.0000 0.5000 0.7500 1\n La La2 1 -0.0000 -0.0000 0.0000 1\n La La3 1 0.5000 0.5000 0.5000 1\n Eu Eu4 1 -0.0000 0.5000 0.2500 1\n Eu Eu5 1 0.5000 0.0000 0.7500 1\n Sb Sb6 1 0.0000 0.0000 0.5000 1\n Sb Sb7 1 0.5000 0.5000 0.0000 1\n O O8 1 -0.0000 0.0000 0.2683 1\n O O9 1 0.5000 0.5000 0.2317 1\n O O10 1 0.0000 0.0000 0.7317 1\n O O11 1 0.5000 0.5000 0.7683 1\n O O12 1 0.3437 0.2016 0.9983 1\n O O13 1 0.6563 0.7984 0.9983 1\n O O14 1 0.7984 0.3437 0.0017 1\n O O15 1 0.2016 0.6563 0.0017 1\n O O16 1 0.8437 0.2984 0.4983 1\n O O17 1 0.1563 0.7016 0.4983 1\n O O18 1 0.2984 0.1563 0.5017 1\n O O19 1 0.7016 0.8437 0.5017 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2LaEu2Sb2O12\n_chemical_formula_sum \"Sr2 La1 Eu2 Sb2 O12\"\n_cell_length_a 5.9841\n_cell_length_b 5.9841\n_cell_length_c 8.6807\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.0000 0.2500 1.0000\n Sr Sr2 1.0000 0.0000 0.5000 0.7500 1.0000\n La La1 1.0000 0.0000 0.0000 0.0000 1.0000\n Eu Eu1 1.0000 0.0000 0.5000 0.2500 1.0000\n Eu Eu2 1.0000 0.5000 0.0000 0.7500 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.5000 1.0000\n Sb Sb2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.2683 1.0000\n O O2 1.0000 0.5000 0.5000 0.2317 1.0000\n O O3 1.0000 0.0000 0.0000 0.7317 1.0000\n O O4 1.0000 0.5000 0.5000 0.7683 1.0000\n O O5 1.0000 0.3437 0.2016 0.9983 1.0000\n O O6 1.0000 0.6563 0.7984 0.9983 1.0000\n O O7 1.0000 0.7984 0.3437 0.0017 1.0000\n O O8 1.0000 0.2016 0.6563 0.0017 1.0000\n O O9 1.0000 0.8437 0.2984 0.4983 1.0000\n O O10 1.0000 0.1563 0.7016 0.4983 1.0000\n O O11 1.0000 0.2984 0.1563 0.5017 1.0000\n O O12 1.0000 0.7016 0.8437 0.5017 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrCaTbGeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7978\n_cell_length_b 5.7978\n_cell_length_c 5.7978\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaTbGeO6\n_chemical_formula_sum 'Sr1 Ca1 Tb1 Ge1 O6'\n_cell_volume 137.8087\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Ca Ca1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.5000 0.5000 0.5000 1\n Ge Ge3 1 -0.0000 0.0000 0.0000 1\n O O4 1 0.7691 0.2309 0.2309 1\n O O5 1 0.2309 0.7691 0.7691 1\n O O6 1 0.7691 0.2309 0.7691 1\n O O7 1 0.2309 0.7691 0.2309 1\n O O8 1 0.7691 0.7691 0.2309 1\n O O9 1 0.2309 0.2309 0.7691 1\n", + "output": "data_image0\n_chemical_formula_structural SrCaGeO6\n_chemical_formula_sum \"Sr1 Ca1 Ge1 O6\"\n_cell_length_a 5.7978\n_cell_length_b 5.7978\n_cell_length_c 5.7978\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ge Ge1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7691 0.2309 0.2309 1.0000\n O O2 1.0000 0.2309 0.7691 0.7691 1.0000\n O O3 1.0000 0.7691 0.2309 0.7691 1.0000\n O O4 1.0000 0.2309 0.7691 0.2309 1.0000\n O O5 1.0000 0.7691 0.7691 0.2309 1.0000\n O O6 1.0000 0.2309 0.2309 0.7691 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaSrCeNiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8065\n_cell_length_b 5.8065\n_cell_length_c 5.8065\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrCeNiO6\n_chemical_formula_sum 'Ba1 Sr1 Ce1 Ni1 O6'\n_cell_volume 138.4304\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Ce Ce2 1 0.0000 -0.0000 -0.0000 1\n Ni Ni3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7321 0.2679 0.2679 1\n O O5 1 0.2679 0.7321 0.7321 1\n O O6 1 0.7321 0.2679 0.7321 1\n O O7 1 0.2679 0.7321 0.2679 1\n O O8 1 0.7321 0.7321 0.2679 1\n O O9 1 0.2679 0.2679 0.7321 1\n", + "output": "data_image0\n_chemical_formula_structural BaSrCeNiO5\n_chemical_formula_sum \"Ba1 Sr1 Ce1 Ni1 O5\"\n_cell_length_a 5.8065\n_cell_length_b 5.8065\n_cell_length_c 5.8065\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7321 0.2679 0.2679 1.0000\n O O2 1.0000 0.2679 0.7321 0.7321 1.0000\n O O3 1.0000 0.7321 0.2679 0.7321 1.0000\n O O4 1.0000 0.7321 0.7321 0.2679 1.0000\n O O5 1.0000 0.2679 0.2679 0.7321 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_EuZr2SnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2282\n_cell_length_b 5.8021\n_cell_length_c 5.8021\n_cell_angle_alpha 90.4160\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuZr2SnO6\n_chemical_formula_sum 'Eu1 Zr2 Sn1 O6'\n_cell_volume 142.3384\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5000 0.5000 0.5000 1\n Zr Zr1 1 -0.0000 -0.0000 0.5000 1\n Zr Zr2 1 -0.0000 0.5000 0.0000 1\n Sn Sn3 1 0.5000 -0.0000 0.0000 1\n O O4 1 0.5000 -0.0000 0.5000 1\n O O5 1 0.5000 0.5000 0.0000 1\n O O6 1 -0.0000 0.3167 0.6833 1\n O O7 1 -0.0000 0.6833 0.3167 1\n O O8 1 -0.0000 0.8135 0.8135 1\n O O9 1 0.0000 0.1865 0.1865 1\n", + "output": "data_image0\n_chemical_formula_structural EuZr2SnO5\n_chemical_formula_sum \"Eu1 Zr2 Sn1 O5\"\n_cell_length_a 4.2282\n_cell_length_b 5.8021\n_cell_length_c 5.8021\n_cell_angle_alpha 90.4160\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.5000 0.5000 0.5000 1.0000\n Zr Zr1 1.0000 0.0000 0.0000 0.5000 1.0000\n Zr Zr2 1.0000 0.0000 0.5000 0.0000 1.0000\n Sn Sn1 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.5000 0.5000 0.0000 1.0000\n O O2 1.0000 0.0000 0.3167 0.6833 1.0000\n O O3 1.0000 0.0000 0.6833 0.3167 1.0000\n O O4 1.0000 0.0000 0.8135 0.8135 1.0000\n O O5 1.0000 0.0000 0.1865 0.1865 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaEuZrNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8271\n_cell_length_b 5.8271\n_cell_length_c 5.8271\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaEuZrNbO6\n_chemical_formula_sum 'Ca1 Eu1 Zr1 Nb1 O6'\n_cell_volume 139.9077\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7500 0.7500 0.7500 1\n Eu Eu1 1 0.2500 0.2500 0.2500 1\n Zr Zr2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.0000 -0.0000 0.0000 1\n O O4 1 0.7540 0.2460 0.2460 1\n O O5 1 0.2460 0.7540 0.7540 1\n O O6 1 0.7540 0.2460 0.7540 1\n O O7 1 0.2460 0.7540 0.2460 1\n O O8 1 0.7540 0.7540 0.2460 1\n O O9 1 0.2460 0.2460 0.7540 1\n", + "output": "data_image0\n_chemical_formula_structural CaEuZrO6\n_chemical_formula_sum \"Ca1 Eu1 Zr1 O6\"\n_cell_length_a 5.8271\n_cell_length_b 5.8271\n_cell_length_c 5.8271\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.7500 0.7500 0.7500 1.0000\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Zr Zr1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7540 0.2460 0.2460 1.0000\n O O2 1.0000 0.2460 0.7540 0.7540 1.0000\n O O3 1.0000 0.7540 0.2460 0.7540 1.0000\n O O4 1.0000 0.2460 0.7540 0.2460 1.0000\n O O5 1.0000 0.7540 0.7540 0.2460 1.0000\n O O6 1.0000 0.2460 0.2460 0.7540 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KEuDyBiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6906\n_cell_length_b 8.6327\n_cell_length_c 8.6242\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEuDyBiO6\n_chemical_formula_sum 'K4 Eu4 Dy4 Bi4 O24'\n_cell_volume 647.0221\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 -0.0000 0.5000 0.5000 1\n K K1 1 0.5000 -0.0000 0.5000 1\n K K2 1 0.5000 -0.0000 -0.0000 1\n K K3 1 -0.0000 0.5000 -0.0000 1\n Eu Eu4 1 0.5000 0.5000 -0.0000 1\n Eu Eu5 1 -0.0000 -0.0000 0.5000 1\n Eu Eu6 1 -0.0000 -0.0000 -0.0000 1\n Eu Eu7 1 0.5000 0.5000 0.5000 1\n Dy Dy8 1 0.2500 0.2500 0.2500 1\n Dy Dy9 1 0.7500 0.7500 0.2500 1\n Dy Dy10 1 0.7500 0.2500 0.7500 1\n Dy Dy11 1 0.2500 0.7500 0.7500 1\n Bi Bi12 1 0.7500 0.7500 0.7500 1\n Bi Bi13 1 0.2500 0.2500 0.7500 1\n Bi Bi14 1 0.2500 0.7500 0.2500 1\n Bi Bi15 1 0.7500 0.2500 0.2500 1\n O O16 1 0.9932 0.2002 0.2909 1\n O O17 1 0.0068 0.7998 0.2909 1\n O O18 1 0.0068 0.2002 0.7091 1\n O O19 1 0.9932 0.7998 0.7091 1\n O O20 1 0.2874 0.9922 0.2030 1\n O O21 1 0.2874 0.0078 0.7970 1\n O O22 1 0.7126 0.0078 0.2030 1\n O O23 1 0.7126 0.9922 0.7970 1\n O O24 1 0.2035 0.2890 0.9924 1\n O O25 1 0.7965 0.2890 0.0076 1\n O O26 1 0.2035 0.7110 0.0076 1\n O O27 1 0.7965 0.7110 0.9924 1\n O O28 1 0.5068 0.2998 0.2091 1\n O O29 1 0.4932 0.7002 0.2091 1\n O O30 1 0.4932 0.2998 0.7909 1\n O O31 1 0.5068 0.7002 0.7909 1\n O O32 1 0.2126 0.5078 0.2970 1\n O O33 1 0.2126 0.4922 0.7030 1\n O O34 1 0.7874 0.4922 0.2970 1\n O O35 1 0.7874 0.5078 0.7030 1\n O O36 1 0.2965 0.2110 0.5076 1\n O O37 1 0.7035 0.2110 0.4924 1\n O O38 1 0.2965 0.7890 0.4924 1\n O O39 1 0.7035 0.7890 0.5076 1\n", + "output": "data_image0\n_chemical_formula_structural K4Eu4Dy4Bi4O23\n_chemical_formula_sum \"K4 Eu4 Dy4 Bi4 O23\"\n_cell_length_a 8.6906\n_cell_length_b 8.6327\n_cell_length_c 8.6242\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.5000 0.5000 1.0000\n K K2 1.0000 0.5000 0.0000 0.5000 1.0000\n K K3 1.0000 0.5000 0.0000 0.0000 1.0000\n K K4 1.0000 0.0000 0.5000 0.0000 1.0000\n Eu Eu1 1.0000 0.5000 0.5000 0.0000 1.0000\n Eu Eu2 1.0000 0.0000 0.0000 0.5000 1.0000\n Eu Eu3 1.0000 0.0000 0.0000 0.0000 1.0000\n Eu Eu4 1.0000 0.5000 0.5000 0.5000 1.0000\n Dy Dy1 1.0000 0.2500 0.2500 0.2500 1.0000\n Dy Dy2 1.0000 0.7500 0.7500 0.2500 1.0000\n Dy Dy3 1.0000 0.7500 0.2500 0.7500 1.0000\n Dy Dy4 1.0000 0.2500 0.7500 0.7500 1.0000\n Bi Bi1 1.0000 0.7500 0.7500 0.7500 1.0000\n Bi Bi2 1.0000 0.2500 0.2500 0.7500 1.0000\n Bi Bi3 1.0000 0.2500 0.7500 0.2500 1.0000\n Bi Bi4 1.0000 0.7500 0.2500 0.2500 1.0000\n O O1 1.0000 0.0068 0.7998 0.2909 1.0000\n O O2 1.0000 0.0068 0.2002 0.7091 1.0000\n O O3 1.0000 0.9932 0.7998 0.7091 1.0000\n O O4 1.0000 0.2874 0.9922 0.2030 1.0000\n O O5 1.0000 0.2874 0.0078 0.7970 1.0000\n O O6 1.0000 0.7126 0.0078 0.2030 1.0000\n O O7 1.0000 0.7126 0.9922 0.7970 1.0000\n O O8 1.0000 0.2035 0.2890 0.9924 1.0000\n O O9 1.0000 0.7965 0.2890 0.0076 1.0000\n O O10 1.0000 0.2035 0.7110 0.0076 1.0000\n O O11 1.0000 0.7965 0.7110 0.9924 1.0000\n O O12 1.0000 0.5068 0.2998 0.2091 1.0000\n O O13 1.0000 0.4932 0.7002 0.2091 1.0000\n O O14 1.0000 0.4932 0.2998 0.7909 1.0000\n O O15 1.0000 0.5068 0.7002 0.7909 1.0000\n O O16 1.0000 0.2126 0.5078 0.2970 1.0000\n O O17 1.0000 0.2126 0.4922 0.7030 1.0000\n O O18 1.0000 0.7874 0.4922 0.2970 1.0000\n O O19 1.0000 0.7874 0.5078 0.7030 1.0000\n O O20 1.0000 0.2965 0.2110 0.5076 1.0000\n O O21 1.0000 0.7035 0.2110 0.4924 1.0000\n O O22 1.0000 0.2965 0.7890 0.4924 1.0000\n O O23 1.0000 0.7035 0.7890 0.5076 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrCaYNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9449\n_cell_length_b 5.9449\n_cell_length_c 5.9449\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaYNbO6\n_chemical_formula_sum 'Sr1 Ca1 Y1 Nb1 O6'\n_cell_volume 148.5634\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Ca Ca1 1 0.2500 0.2500 0.2500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 0.0000 -0.0000 0.0000 1\n O O4 1 0.7621 0.2379 0.2379 1\n O O5 1 0.2379 0.7621 0.7621 1\n O O6 1 0.7621 0.2379 0.7621 1\n O O7 1 0.2379 0.7621 0.2379 1\n O O8 1 0.7621 0.7621 0.2379 1\n O O9 1 0.2379 0.2379 0.7621 1\n", + "output": "data_image0\n_chemical_formula_structural SrCaYNbO5\n_chemical_formula_sum \"Sr1 Ca1 Y1 Nb1 O5\"\n_cell_length_a 5.9449\n_cell_length_b 5.9449\n_cell_length_c 5.9449\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ca Ca1 1.0000 0.2500 0.2500 0.2500 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7621 0.2379 0.2379 1.0000\n O O2 1.0000 0.2379 0.7621 0.7621 1.0000\n O O3 1.0000 0.2379 0.7621 0.2379 1.0000\n O O4 1.0000 0.7621 0.7621 0.2379 1.0000\n O O5 1.0000 0.2379 0.2379 0.7621 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KIn(GeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3064\n_cell_length_b 5.3064\n_cell_length_c 7.5105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.8390\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIn(GeO3)4\n_chemical_formula_sum 'K1 In1 Ge4 O12'\n_cell_volume 211.4323\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9844 0.0156 0.0000 1\n In In1 1 0.5185 0.4815 0.5000 1\n Ge Ge2 1 0.4944 0.9905 0.2452 1\n Ge Ge3 1 0.4944 0.9905 0.7548 1\n Ge Ge4 1 0.0095 0.5056 0.7548 1\n Ge Ge5 1 0.0095 0.5056 0.2452 1\n O O6 1 0.2211 0.2203 0.2652 1\n O O7 1 0.7797 0.7789 0.2652 1\n O O8 1 0.7797 0.7789 0.7348 1\n O O9 1 0.2211 0.2203 0.7348 1\n O O10 1 0.2960 0.7040 0.3058 1\n O O11 1 0.7108 0.2892 0.2371 1\n O O12 1 0.7108 0.2892 0.7629 1\n O O13 1 0.2960 0.7040 0.6942 1\n O O14 1 0.4746 0.9579 -0.0000 1\n O O15 1 0.5212 0.0682 0.5000 1\n O O16 1 0.0421 0.5254 0.0000 1\n O O17 1 0.9318 0.4788 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KInGe4O11\n_chemical_formula_sum \"K1 In1 Ge4 O11\"\n_cell_length_a 5.3064\n_cell_length_b 5.3064\n_cell_length_c 7.5105\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.8390\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9844 0.0156 0.0000 1.0000\n In In1 1.0000 0.5185 0.4815 0.5000 1.0000\n Ge Ge1 1.0000 0.4944 0.9905 0.2452 1.0000\n Ge Ge2 1.0000 0.4944 0.9905 0.7548 1.0000\n Ge Ge3 1.0000 0.0095 0.5056 0.7548 1.0000\n Ge Ge4 1.0000 0.0095 0.5056 0.2452 1.0000\n O O1 1.0000 0.2211 0.2203 0.2652 1.0000\n O O2 1.0000 0.7797 0.7789 0.2652 1.0000\n O O3 1.0000 0.7797 0.7789 0.7348 1.0000\n O O4 1.0000 0.2211 0.2203 0.7348 1.0000\n O O5 1.0000 0.2960 0.7040 0.3058 1.0000\n O O6 1.0000 0.7108 0.2892 0.2371 1.0000\n O O7 1.0000 0.7108 0.2892 0.7629 1.0000\n O O8 1.0000 0.2960 0.7040 0.6942 1.0000\n O O9 1.0000 0.4746 0.9579 0.0000 1.0000\n O O10 1.0000 0.5212 0.0682 0.5000 1.0000\n O O11 1.0000 0.0421 0.5254 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Eu2YNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9619\n_cell_length_b 5.9619\n_cell_length_c 5.9619\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2YNbO6\n_chemical_formula_sum 'Eu2 Y1 Nb1 O6'\n_cell_volume 149.8422\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.2500 0.2500 0.2500 1\n Eu Eu1 1 0.7500 0.7500 0.7500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n Nb Nb3 1 -0.0000 0.0000 0.0000 1\n O O4 1 0.7619 0.2381 0.2381 1\n O O5 1 0.2381 0.7619 0.7619 1\n O O6 1 0.7619 0.2381 0.7619 1\n O O7 1 0.2381 0.7619 0.2381 1\n O O8 1 0.7619 0.7619 0.2381 1\n O O9 1 0.2381 0.2381 0.7619 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2NbO6\n_chemical_formula_sum \"Eu2 Nb1 O6\"\n_cell_length_a 5.9619\n_cell_length_b 5.9619\n_cell_length_c 5.9619\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Eu Eu2 1.0000 0.7500 0.7500 0.7500 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7619 0.2381 0.2381 1.0000\n O O2 1.0000 0.2381 0.7619 0.7619 1.0000\n O O3 1.0000 0.7619 0.2381 0.7619 1.0000\n O O4 1.0000 0.2381 0.7619 0.2381 1.0000\n O O5 1.0000 0.7619 0.7619 0.2381 1.0000\n O O6 1.0000 0.2381 0.2381 0.7619 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KPrMnNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6660\n_cell_length_b 5.6660\n_cell_length_c 5.6660\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPrMnNbO6\n_chemical_formula_sum 'K1 Pr1 Mn1 Nb1 O6'\n_cell_volume 128.6241\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7500 0.7500 0.7500 1\n Pr Pr1 1 0.2500 0.2500 0.2500 1\n Mn Mn2 1 0.0000 -0.0000 -0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7491 0.2509 0.2509 1\n O O5 1 0.2509 0.7491 0.7491 1\n O O6 1 0.7491 0.2509 0.7491 1\n O O7 1 0.2509 0.7491 0.2509 1\n O O8 1 0.7491 0.7491 0.2509 1\n O O9 1 0.2509 0.2509 0.7491 1\n", + "output": "data_image0\n_chemical_formula_structural KPrMnNbO5\n_chemical_formula_sum \"K1 Pr1 Mn1 Nb1 O5\"\n_cell_length_a 5.6660\n_cell_length_b 5.6660\n_cell_length_c 5.6660\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7500 0.7500 0.7500 1.0000\n Pr Pr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7491 0.2509 0.2509 1.0000\n O O2 1.0000 0.2509 0.7491 0.7491 1.0000\n O O3 1.0000 0.7491 0.2509 0.7491 1.0000\n O O4 1.0000 0.2509 0.7491 0.2509 1.0000\n O O5 1.0000 0.2509 0.2509 0.7491 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 39 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2CeHfO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4835\n_cell_length_b 8.4835\n_cell_length_c 8.4835\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2CeHfO6\n_chemical_formula_sum 'Sr8 Ce4 Hf4 O24'\n_cell_volume 610.5647\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.5000 0.5000 1\n Sr Sr1 1 -0.0000 0.0000 -0.0000 1\n Sr Sr2 1 -0.0000 0.0000 0.5000 1\n Sr Sr3 1 -0.0000 0.5000 -0.0000 1\n Sr Sr4 1 0.5000 0.0000 -0.0000 1\n Sr Sr5 1 0.5000 0.5000 -0.0000 1\n Sr Sr6 1 0.5000 0.0000 0.5000 1\n Sr Sr7 1 -0.0000 0.5000 0.5000 1\n Ce Ce8 1 0.7500 0.7500 0.7500 1\n Ce Ce9 1 0.7500 0.2500 0.2500 1\n Ce Ce10 1 0.2500 0.7500 0.2500 1\n Ce Ce11 1 0.2500 0.2500 0.7500 1\n Hf Hf12 1 0.2500 0.2500 0.2500 1\n Hf Hf13 1 0.2500 0.7500 0.7500 1\n Hf Hf14 1 0.7500 0.2500 0.7500 1\n Hf Hf15 1 0.7500 0.7500 0.2500 1\n O O16 1 0.2144 0.2931 0.4911 1\n O O17 1 0.2144 0.7069 0.5089 1\n O O18 1 0.7856 0.2931 0.5089 1\n O O19 1 0.7856 0.7069 0.4911 1\n O O20 1 0.2931 0.4911 0.2144 1\n O O21 1 0.7069 0.5089 0.2144 1\n O O22 1 0.2931 0.5089 0.7856 1\n O O23 1 0.7069 0.4911 0.7856 1\n O O24 1 0.4911 0.2144 0.2931 1\n O O25 1 0.5089 0.2144 0.7069 1\n O O26 1 0.5089 0.7856 0.2931 1\n O O27 1 0.4911 0.7856 0.7069 1\n O O28 1 0.2856 0.2069 0.0089 1\n O O29 1 0.2856 0.7931 0.9911 1\n O O30 1 0.7144 0.2069 0.9911 1\n O O31 1 0.7144 0.7931 0.0089 1\n O O32 1 0.2069 0.0089 0.2856 1\n O O33 1 0.7931 0.9911 0.2856 1\n O O34 1 0.2069 0.9911 0.7144 1\n O O35 1 0.7931 0.0089 0.7144 1\n O O36 1 0.0089 0.2856 0.2069 1\n O O37 1 0.9911 0.2856 0.7931 1\n O O38 1 0.9911 0.7144 0.2069 1\n O O39 1 0.0089 0.7144 0.7931 1\n", + "output": "data_image0\n_chemical_formula_structural Sr8Ce4Hf4O23\n_chemical_formula_sum \"Sr8 Ce4 Hf4 O23\"\n_cell_length_a 8.4835\n_cell_length_b 8.4835\n_cell_length_c 8.4835\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr2 1.0000 0.0000 0.0000 0.0000 1.0000\n Sr Sr3 1.0000 0.0000 0.0000 0.5000 1.0000\n Sr Sr4 1.0000 0.0000 0.5000 0.0000 1.0000\n Sr Sr5 1.0000 0.5000 0.0000 0.0000 1.0000\n Sr Sr6 1.0000 0.5000 0.5000 0.0000 1.0000\n Sr Sr7 1.0000 0.5000 0.0000 0.5000 1.0000\n Sr Sr8 1.0000 0.0000 0.5000 0.5000 1.0000\n Ce Ce1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ce Ce2 1.0000 0.7500 0.2500 0.2500 1.0000\n Ce Ce3 1.0000 0.2500 0.7500 0.2500 1.0000\n Ce Ce4 1.0000 0.2500 0.2500 0.7500 1.0000\n Hf Hf1 1.0000 0.2500 0.2500 0.2500 1.0000\n Hf Hf2 1.0000 0.2500 0.7500 0.7500 1.0000\n Hf Hf3 1.0000 0.7500 0.2500 0.7500 1.0000\n Hf Hf4 1.0000 0.7500 0.7500 0.2500 1.0000\n O O1 1.0000 0.2144 0.2931 0.4911 1.0000\n O O2 1.0000 0.2144 0.7069 0.5089 1.0000\n O O3 1.0000 0.7856 0.2931 0.5089 1.0000\n O O4 1.0000 0.7856 0.7069 0.4911 1.0000\n O O5 1.0000 0.2931 0.4911 0.2144 1.0000\n O O6 1.0000 0.7069 0.5089 0.2144 1.0000\n O O7 1.0000 0.2931 0.5089 0.7856 1.0000\n O O8 1.0000 0.7069 0.4911 0.7856 1.0000\n O O9 1.0000 0.4911 0.2144 0.2931 1.0000\n O O10 1.0000 0.5089 0.2144 0.7069 1.0000\n O O11 1.0000 0.5089 0.7856 0.2931 1.0000\n O O12 1.0000 0.4911 0.7856 0.7069 1.0000\n O O13 1.0000 0.2856 0.2069 0.0089 1.0000\n O O14 1.0000 0.2856 0.7931 0.9911 1.0000\n O O15 1.0000 0.7144 0.2069 0.9911 1.0000\n O O16 1.0000 0.7144 0.7931 0.0089 1.0000\n O O17 1.0000 0.2069 0.0089 0.2856 1.0000\n O O18 1.0000 0.7931 0.9911 0.2856 1.0000\n O O19 1.0000 0.2069 0.9911 0.7144 1.0000\n O O20 1.0000 0.7931 0.0089 0.7144 1.0000\n O O21 1.0000 0.0089 0.2856 0.2069 1.0000\n O O22 1.0000 0.9911 0.2856 0.7931 1.0000\n O O23 1.0000 0.9911 0.7144 0.2069 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaCaYWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8736\n_cell_length_b 5.8736\n_cell_length_c 5.8736\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaYWO6\n_chemical_formula_sum 'Na1 Ca1 Y1 W1 O6'\n_cell_volume 143.2855\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2500 0.2500 0.2500 1\n Ca Ca1 1 0.7500 0.7500 0.7500 1\n Y Y2 1 0.5000 0.5000 0.5000 1\n W W3 1 0.0000 -0.0000 -0.0000 1\n O O4 1 0.7663 0.2337 0.2337 1\n O O5 1 0.2337 0.7663 0.7663 1\n O O6 1 0.7663 0.2337 0.7663 1\n O O7 1 0.2337 0.7663 0.2337 1\n O O8 1 0.7663 0.7663 0.2337 1\n O O9 1 0.2337 0.2337 0.7663 1\n", + "output": "data_image0\n_chemical_formula_structural NaYWO6\n_chemical_formula_sum \"Na1 Y1 W1 O6\"\n_cell_length_a 5.8736\n_cell_length_b 5.8736\n_cell_length_c 5.8736\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2500 0.2500 0.2500 1.0000\n Y Y1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7663 0.2337 0.2337 1.0000\n O O2 1.0000 0.2337 0.7663 0.7663 1.0000\n O O3 1.0000 0.7663 0.2337 0.7663 1.0000\n O O4 1.0000 0.2337 0.7663 0.2337 1.0000\n O O5 1.0000 0.7663 0.7663 0.2337 1.0000\n O O6 1.0000 0.2337 0.2337 0.7663 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2SmSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0123\n_cell_length_b 6.0123\n_cell_length_c 6.0123\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SmSbO6\n_chemical_formula_sum 'Sr2 Sm1 Sb1 O6'\n_cell_volume 153.6746\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Sm Sm2 1 0.5000 0.5000 0.5000 1\n Sb Sb3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7654 0.2346 0.2346 1\n O O5 1 0.2346 0.7654 0.7654 1\n O O6 1 0.7654 0.2346 0.7654 1\n O O7 1 0.2346 0.7654 0.2346 1\n O O8 1 0.7654 0.7654 0.2346 1\n O O9 1 0.2346 0.2346 0.7654 1\n", + "output": "data_image0\n_chemical_formula_structural SrSmSbO6\n_chemical_formula_sum \"Sr1 Sm1 Sb1 O6\"\n_cell_length_a 6.0123\n_cell_length_b 6.0123\n_cell_length_c 6.0123\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sm Sm1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sb Sb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7654 0.2346 0.2346 1.0000\n O O2 1.0000 0.2346 0.7654 0.7654 1.0000\n O O3 1.0000 0.7654 0.2346 0.7654 1.0000\n O O4 1.0000 0.2346 0.7654 0.2346 1.0000\n O O5 1.0000 0.7654 0.7654 0.2346 1.0000\n O O6 1.0000 0.2346 0.2346 0.7654 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2PrSeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0763\n_cell_length_b 6.0763\n_cell_length_c 6.0763\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2PrSeO6\n_chemical_formula_sum 'Ba2 Pr1 Se1 O6'\n_cell_volume 158.6397\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Ba Ba1 1 0.7500 0.7500 0.7500 1\n Pr Pr2 1 0.0000 0.0000 0.0000 1\n Se Se3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7289 0.2711 0.2711 1\n O O5 1 0.2711 0.7289 0.7289 1\n O O6 1 0.7289 0.2711 0.7289 1\n O O7 1 0.2711 0.7289 0.2711 1\n O O8 1 0.7289 0.7289 0.2711 1\n O O9 1 0.2711 0.2711 0.7289 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2PrSeO5\n_chemical_formula_sum \"Ba2 Pr1 Se1 O5\"\n_cell_length_a 6.0763\n_cell_length_b 6.0763\n_cell_length_c 6.0763\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.7500 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Se Se1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7289 0.2711 0.2711 1.0000\n O O2 1.0000 0.7289 0.2711 0.7289 1.0000\n O O3 1.0000 0.2711 0.7289 0.2711 1.0000\n O O4 1.0000 0.7289 0.7289 0.2711 1.0000\n O O5 1.0000 0.2711 0.2711 0.7289 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaSrPrZrO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2429\n_cell_length_b 6.2429\n_cell_length_c 6.2429\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrPrZrO6\n_chemical_formula_sum 'Ba1 Sr1 Pr1 Zr1 O6'\n_cell_volume 172.0470\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Pr Pr2 1 0.0000 0.0000 -0.0000 1\n Zr Zr3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7376 0.2624 0.2624 1\n O O5 1 0.2624 0.7376 0.7376 1\n O O6 1 0.7376 0.2624 0.7376 1\n O O7 1 0.2624 0.7376 0.2624 1\n O O8 1 0.7376 0.7376 0.2624 1\n O O9 1 0.2624 0.2624 0.7376 1\n", + "output": "data_image0\n_chemical_formula_structural BaSrPrZrO5\n_chemical_formula_sum \"Ba1 Sr1 Pr1 Zr1 O5\"\n_cell_length_a 6.2429\n_cell_length_b 6.2429\n_cell_length_c 6.2429\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Zr Zr1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7376 0.2624 0.2624 1.0000\n O O2 1.0000 0.2624 0.7376 0.7376 1.0000\n O O3 1.0000 0.7376 0.2624 0.7376 1.0000\n O O4 1.0000 0.2624 0.7376 0.2624 1.0000\n O O5 1.0000 0.7376 0.7376 0.2624 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2SmVO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8847\n_cell_length_b 5.8847\n_cell_length_c 5.8847\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SmVO6\n_chemical_formula_sum 'Sr2 Sm1 V1 O6'\n_cell_volume 144.0952\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Sr Sr1 1 0.7500 0.7500 0.7500 1\n Sm Sm2 1 0.0000 0.0000 0.0000 1\n V V3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7283 0.2717 0.2717 1\n O O5 1 0.2717 0.7283 0.7283 1\n O O6 1 0.7283 0.2717 0.7283 1\n O O7 1 0.2717 0.7283 0.2717 1\n O O8 1 0.7283 0.7283 0.2717 1\n O O9 1 0.2717 0.2717 0.7283 1\n", + "output": "data_image0\n_chemical_formula_structural SrSmVO6\n_chemical_formula_sum \"Sr1 Sm1 V1 O6\"\n_cell_length_a 5.8847\n_cell_length_b 5.8847\n_cell_length_c 5.8847\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sm Sm1 1.0000 0.0000 0.0000 0.0000 1.0000\n V V1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7283 0.2717 0.2717 1.0000\n O O2 1.0000 0.2717 0.7283 0.7283 1.0000\n O O3 1.0000 0.7283 0.2717 0.7283 1.0000\n O O4 1.0000 0.2717 0.7283 0.2717 1.0000\n O O5 1.0000 0.7283 0.7283 0.2717 1.0000\n O O6 1.0000 0.2717 0.2717 0.7283 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KEu(GeO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4313\n_cell_length_b 5.4313\n_cell_length_c 7.6651\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3090\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEu(GeO3)4\n_chemical_formula_sum 'K1 Eu1 Ge4 O12'\n_cell_volume 226.0968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9950 0.9950 0.5000 1\n Eu Eu1 1 0.5156 0.5156 -0.0000 1\n Ge Ge2 1 0.4944 0.0101 0.7434 1\n Ge Ge3 1 0.4944 0.0101 0.2566 1\n Ge Ge4 1 0.0101 0.4944 0.2566 1\n Ge Ge5 1 0.0101 0.4944 0.7434 1\n O O6 1 0.7464 0.2518 0.7792 1\n O O7 1 0.2518 0.7464 0.7792 1\n O O8 1 0.2518 0.7464 0.2208 1\n O O9 1 0.7464 0.2518 0.2208 1\n O O10 1 0.7141 0.7141 0.7613 1\n O O11 1 0.2706 0.2706 0.7778 1\n O O12 1 0.2706 0.2706 0.2222 1\n O O13 1 0.7141 0.7141 0.2387 1\n O O14 1 0.5154 0.9828 -0.0000 1\n O O15 1 0.4914 0.0240 0.5000 1\n O O16 1 0.9828 0.5154 -0.0000 1\n O O17 1 0.0240 0.4914 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KEuGe3O12\n_chemical_formula_sum \"K1 Eu1 Ge3 O12\"\n_cell_length_a 5.4313\n_cell_length_b 5.4313\n_cell_length_c 7.6651\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3090\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9950 0.9950 0.5000 1.0000\n Eu Eu1 1.0000 0.5156 0.5156 0.0000 1.0000\n Ge Ge1 1.0000 0.4944 0.0101 0.7434 1.0000\n Ge Ge2 1.0000 0.4944 0.0101 0.2566 1.0000\n Ge Ge3 1.0000 0.0101 0.4944 0.7434 1.0000\n O O1 1.0000 0.7464 0.2518 0.7792 1.0000\n O O2 1.0000 0.2518 0.7464 0.7792 1.0000\n O O3 1.0000 0.2518 0.7464 0.2208 1.0000\n O O4 1.0000 0.7464 0.2518 0.2208 1.0000\n O O5 1.0000 0.7141 0.7141 0.7613 1.0000\n O O6 1.0000 0.2706 0.2706 0.7778 1.0000\n O O7 1.0000 0.2706 0.2706 0.2222 1.0000\n O O8 1.0000 0.7141 0.7141 0.2387 1.0000\n O O9 1.0000 0.5154 0.9828 0.0000 1.0000\n O O10 1.0000 0.4914 0.0240 0.5000 1.0000\n O O11 1.0000 0.9828 0.5154 0.0000 1.0000\n O O12 1.0000 0.0240 0.4914 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KSm(NiO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4191\n_cell_length_b 5.4191\n_cell_length_c 7.6348\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3974\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSm(NiO3)4\n_chemical_formula_sum 'K1 Sm1 Ni4 O12'\n_cell_volume 224.1991\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0096 0.0096 -0.0000 1\n Sm Sm1 1 0.4875 0.4875 0.5000 1\n Ni Ni2 1 0.5018 0.9969 0.7533 1\n Ni Ni3 1 0.5018 0.9969 0.2467 1\n Ni Ni4 1 0.9969 0.5018 0.2467 1\n Ni Ni5 1 0.9969 0.5018 0.7533 1\n O O6 1 0.7381 0.2608 0.7284 1\n O O7 1 0.2608 0.7381 0.7284 1\n O O8 1 0.2608 0.7381 0.2716 1\n O O9 1 0.7381 0.2608 0.2716 1\n O O10 1 0.7242 0.7242 0.7153 1\n O O11 1 0.2726 0.2726 0.7454 1\n O O12 1 0.2726 0.2726 0.2546 1\n O O13 1 0.7242 0.7242 0.2847 1\n O O14 1 0.5175 0.9862 -0.0000 1\n O O15 1 0.4856 0.0270 0.5000 1\n O O16 1 0.9862 0.5175 -0.0000 1\n O O17 1 0.0270 0.4856 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KSmNi4O11\n_chemical_formula_sum \"K1 Sm1 Ni4 O11\"\n_cell_length_a 5.4191\n_cell_length_b 5.4191\n_cell_length_c 7.6348\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.3974\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0096 0.0096 0.0000 1.0000\n Sm Sm1 1.0000 0.4875 0.4875 0.5000 1.0000\n Ni Ni1 1.0000 0.5018 0.9969 0.7533 1.0000\n Ni Ni2 1.0000 0.5018 0.9969 0.2467 1.0000\n Ni Ni3 1.0000 0.9969 0.5018 0.2467 1.0000\n Ni Ni4 1.0000 0.9969 0.5018 0.7533 1.0000\n O O1 1.0000 0.7381 0.2608 0.7284 1.0000\n O O2 1.0000 0.2608 0.7381 0.7284 1.0000\n O O3 1.0000 0.2608 0.7381 0.2716 1.0000\n O O4 1.0000 0.7381 0.2608 0.2716 1.0000\n O O5 1.0000 0.7242 0.7242 0.7153 1.0000\n O O6 1.0000 0.2726 0.2726 0.7454 1.0000\n O O7 1.0000 0.2726 0.2726 0.2546 1.0000\n O O8 1.0000 0.7242 0.7242 0.2847 1.0000\n O O9 1.0000 0.5175 0.9862 0.0000 1.0000\n O O10 1.0000 0.4856 0.0270 0.5000 1.0000\n O O11 1.0000 0.9862 0.5175 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KGd(FeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6103\n_cell_length_b 5.6875\n_cell_length_c 8.0872\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGd(FeO3)2\n_chemical_formula_sum 'K2 Gd2 Fe4 O12'\n_cell_volume 258.0482\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5059 0.7299 0.5000 1\n K K1 1 0.0059 0.2701 -0.0000 1\n Gd Gd2 1 0.4933 0.7781 -0.0000 1\n Gd Gd3 1 0.9933 0.2219 0.5000 1\n Fe Fe4 1 0.9986 0.7556 0.2519 1\n Fe Fe5 1 0.4986 0.2444 0.2481 1\n Fe Fe6 1 0.9986 0.7556 0.7481 1\n Fe Fe7 1 0.4986 0.2444 0.7519 1\n O O8 1 0.4053 0.2544 0.5000 1\n O O9 1 0.9053 0.7456 0.0000 1\n O O10 1 0.5338 0.2232 -0.0000 1\n O O11 1 0.0338 0.7768 0.5000 1\n O O12 1 0.2354 0.0208 0.2296 1\n O O13 1 0.7354 0.9792 0.2704 1\n O O14 1 0.7968 0.4508 0.7034 1\n O O15 1 0.2968 0.5492 0.7966 1\n O O16 1 0.7968 0.4508 0.2966 1\n O O17 1 0.2968 0.5492 0.2034 1\n O O18 1 0.2354 0.0208 0.7704 1\n O O19 1 0.7354 0.9792 0.7296 1\n", + "output": "data_image0\n_chemical_formula_structural K2Gd2Fe4O11\n_chemical_formula_sum \"K2 Gd2 Fe4 O11\"\n_cell_length_a 5.6103\n_cell_length_b 5.6875\n_cell_length_c 8.0872\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5059 0.7299 0.5000 1.0000\n K K2 1.0000 0.0059 0.2701 0.0000 1.0000\n Gd Gd1 1.0000 0.4933 0.7781 0.0000 1.0000\n Gd Gd2 1.0000 0.9933 0.2219 0.5000 1.0000\n Fe Fe1 1.0000 0.9986 0.7556 0.2519 1.0000\n Fe Fe2 1.0000 0.4986 0.2444 0.2481 1.0000\n Fe Fe3 1.0000 0.9986 0.7556 0.7481 1.0000\n Fe Fe4 1.0000 0.4986 0.2444 0.7519 1.0000\n O O1 1.0000 0.9053 0.7456 0.0000 1.0000\n O O2 1.0000 0.5338 0.2232 0.0000 1.0000\n O O3 1.0000 0.0338 0.7768 0.5000 1.0000\n O O4 1.0000 0.2354 0.0208 0.2296 1.0000\n O O5 1.0000 0.7354 0.9792 0.2704 1.0000\n O O6 1.0000 0.7968 0.4508 0.7034 1.0000\n O O7 1.0000 0.2968 0.5492 0.7966 1.0000\n O O8 1.0000 0.7968 0.4508 0.2966 1.0000\n O O9 1.0000 0.2968 0.5492 0.2034 1.0000\n O O10 1.0000 0.2354 0.0208 0.7704 1.0000\n O O11 1.0000 0.7354 0.9792 0.7296 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaNaSrMnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8352\n_cell_length_b 5.8352\n_cell_length_c 5.8352\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaSrMnO6\n_chemical_formula_sum 'Ba1 Na1 Sr1 Mn1 O6'\n_cell_volume 140.4954\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Na Na1 1 0.5000 0.5000 0.5000 1\n Sr Sr2 1 0.2500 0.2500 0.2500 1\n Mn Mn3 1 0.0000 0.0000 -0.0000 1\n O O4 1 0.7711 0.2289 0.2289 1\n O O5 1 0.2289 0.7711 0.7711 1\n O O6 1 0.7711 0.2289 0.7711 1\n O O7 1 0.2289 0.7711 0.2289 1\n O O8 1 0.7711 0.7711 0.2289 1\n O O9 1 0.2289 0.2289 0.7711 1\n", + "output": "data_image0\n_chemical_formula_structural BaNaSrMnO5\n_chemical_formula_sum \"Ba1 Na1 Sr1 Mn1 O5\"\n_cell_length_a 5.8352\n_cell_length_b 5.8352\n_cell_length_c 5.8352\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Na Na1 1.0000 0.5000 0.5000 0.5000 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7711 0.2289 0.2289 1.0000\n O O2 1.0000 0.2289 0.7711 0.7711 1.0000\n O O3 1.0000 0.2289 0.7711 0.2289 1.0000\n O O4 1.0000 0.7711 0.7711 0.2289 1.0000\n O O5 1.0000 0.2289 0.2289 0.7711 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaSrTbSeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7068\n_cell_length_b 5.7068\n_cell_length_c 5.7068\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSrTbSeO6\n_chemical_formula_sum 'Na1 Sr1 Tb1 Se1 O6'\n_cell_volume 131.4228\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Tb Tb2 1 0.5000 0.5000 0.5000 1\n Se Se3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.7743 0.2257 0.2257 1\n O O5 1 0.2257 0.7743 0.7743 1\n O O6 1 0.7743 0.2257 0.7743 1\n O O7 1 0.2257 0.7743 0.2257 1\n O O8 1 0.7743 0.7743 0.2257 1\n O O9 1 0.2257 0.2257 0.7743 1\n", + "output": "data_image0\n_chemical_formula_structural NaSrTbSeO5\n_chemical_formula_sum \"Na1 Sr1 Tb1 Se1 O5\"\n_cell_length_a 5.7068\n_cell_length_b 5.7068\n_cell_length_c 5.7068\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.5000 0.5000 0.5000 1.0000\n Se Se1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.7743 0.2257 0.2257 1.0000\n O O2 1.0000 0.2257 0.7743 0.7743 1.0000\n O O3 1.0000 0.7743 0.2257 0.7743 1.0000\n O O4 1.0000 0.7743 0.7743 0.2257 1.0000\n O O5 1.0000 0.2257 0.2257 0.7743 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrCePrCoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7503\n_cell_length_b 5.7503\n_cell_length_c 5.7503\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCePrCoO6\n_chemical_formula_sum 'Sr1 Ce1 Pr1 Co1 O6'\n_cell_volume 134.4504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2500 0.2500 0.2500 1\n Ce Ce1 1 0.0000 0.0000 0.0000 1\n Pr Pr2 1 0.7500 0.7500 0.7500 1\n Co Co3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7325 0.2675 0.2675 1\n O O5 1 0.2675 0.7325 0.7325 1\n O O6 1 0.7325 0.2675 0.7325 1\n O O7 1 0.2675 0.7325 0.2675 1\n O O8 1 0.7325 0.7325 0.2675 1\n O O9 1 0.2675 0.2675 0.7325 1\n", + "output": "data_image0\n_chemical_formula_structural SrCePrCoO5\n_chemical_formula_sum \"Sr1 Ce1 Pr1 Co1 O5\"\n_cell_length_a 5.7503\n_cell_length_b 5.7503\n_cell_length_c 5.7503\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ce Ce1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr1 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.2675 0.7325 0.7325 1.0000\n O O2 1.0000 0.7325 0.2675 0.7325 1.0000\n O O3 1.0000 0.2675 0.7325 0.2675 1.0000\n O O4 1.0000 0.7325 0.7325 0.2675 1.0000\n O O5 1.0000 0.2675 0.2675 0.7325 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_EuHfCrSnO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6894\n_cell_length_b 5.6894\n_cell_length_c 5.6894\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuHfCrSnO6\n_chemical_formula_sum 'Eu1 Hf1 Cr1 Sn1 O6'\n_cell_volume 130.2207\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.2500 0.2500 0.2500 1\n Hf Hf1 1 0.5000 0.5000 0.5000 1\n Cr Cr2 1 -0.0000 -0.0000 -0.0000 1\n Sn Sn3 1 0.7500 0.7500 0.7500 1\n O O4 1 0.7560 0.2440 0.2440 1\n O O5 1 0.2440 0.7560 0.7560 1\n O O6 1 0.7560 0.2440 0.7560 1\n O O7 1 0.2440 0.7560 0.2440 1\n O O8 1 0.7560 0.7560 0.2440 1\n O O9 1 0.2440 0.2440 0.7560 1\n", + "output": "data_image0\n_chemical_formula_structural EuHfCrSnO5\n_chemical_formula_sum \"Eu1 Hf1 Cr1 Sn1 O5\"\n_cell_length_a 5.6894\n_cell_length_b 5.6894\n_cell_length_c 5.6894\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.2500 0.2500 0.2500 1.0000\n Hf Hf1 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Sn Sn1 1.0000 0.7500 0.7500 0.7500 1.0000\n O O1 1.0000 0.7560 0.2440 0.2440 1.0000\n O O2 1.0000 0.2440 0.7560 0.7560 1.0000\n O O3 1.0000 0.7560 0.2440 0.7560 1.0000\n O O4 1.0000 0.7560 0.7560 0.2440 1.0000\n O O5 1.0000 0.2440 0.2440 0.7560 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KEuNb4O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6255\n_cell_length_b 5.6255\n_cell_length_c 7.9911\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4597\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KEuNb4O12\n_chemical_formula_sum 'K1 Eu1 Nb4 O12'\n_cell_volume 252.8830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9860 0.0140 0.0000 1\n Eu Eu1 1 0.5199 0.4801 0.5000 1\n Nb Nb2 1 0.4888 0.0043 0.2484 1\n Nb Nb3 1 0.4888 0.0043 0.7516 1\n Nb Nb4 1 0.9957 0.5112 0.7516 1\n Nb Nb5 1 0.9957 0.5112 0.2484 1\n O O6 1 0.2271 0.2245 0.2630 1\n O O7 1 0.7755 0.7729 0.2630 1\n O O8 1 0.7755 0.7729 0.7370 1\n O O9 1 0.2271 0.2245 0.7370 1\n O O10 1 0.2903 0.7097 0.2931 1\n O O11 1 0.7186 0.2814 0.2378 1\n O O12 1 0.7186 0.2814 0.7622 1\n O O13 1 0.2903 0.7097 0.7069 1\n O O14 1 0.4778 0.9691 0.0000 1\n O O15 1 0.5238 0.0418 0.5000 1\n O O16 1 0.0309 0.5222 0.0000 1\n O O17 1 0.9582 0.4762 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KEuNb3O12\n_chemical_formula_sum \"K1 Eu1 Nb3 O12\"\n_cell_length_a 5.6255\n_cell_length_b 5.6255\n_cell_length_c 7.9911\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.4597\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9860 0.0140 0.0000 1.0000\n Eu Eu1 1.0000 0.5199 0.4801 0.5000 1.0000\n Nb Nb1 1.0000 0.4888 0.0043 0.2484 1.0000\n Nb Nb2 1.0000 0.9957 0.5112 0.7516 1.0000\n Nb Nb3 1.0000 0.9957 0.5112 0.2484 1.0000\n O O1 1.0000 0.2271 0.2245 0.2630 1.0000\n O O2 1.0000 0.7755 0.7729 0.2630 1.0000\n O O3 1.0000 0.7755 0.7729 0.7370 1.0000\n O O4 1.0000 0.2271 0.2245 0.7370 1.0000\n O O5 1.0000 0.2903 0.7097 0.2931 1.0000\n O O6 1.0000 0.7186 0.2814 0.2378 1.0000\n O O7 1.0000 0.7186 0.2814 0.7622 1.0000\n O O8 1.0000 0.2903 0.7097 0.7069 1.0000\n O O9 1.0000 0.4778 0.9691 0.0000 1.0000\n O O10 1.0000 0.5238 0.0418 0.5000 1.0000\n O O11 1.0000 0.0309 0.5222 0.0000 1.0000\n O O12 1.0000 0.9582 0.4762 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cu2SiSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6856\n_cell_length_b 6.6710\n_cell_length_c 6.7444\n_cell_angle_alpha 60.3594\n_cell_angle_beta 80.9871\n_cell_angle_gamma 71.5330\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SiSe3\n_chemical_formula_sum 'Cu4 Si2 Se6'\n_cell_volume 247.9727\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5026 0.2332 0.5096 1\n Cu Cu1 1 0.0026 0.7428 0.4904 1\n Cu Cu2 1 0.5002 0.5841 0.8260 1\n Cu Cu3 1 0.0002 0.4101 0.1740 1\n Si Si4 1 0.5243 0.8858 0.1697 1\n Si Si5 1 0.0243 0.0555 0.8303 1\n Se Se6 1 0.1226 0.6987 0.8305 1\n Se Se7 1 0.6226 0.5292 0.1695 1\n Se Se8 1 0.6269 0.8671 0.4839 1\n Se Se9 1 0.1269 0.3510 0.5161 1\n Se Se10 1 0.1449 0.0306 0.1571 1\n Se Se11 1 0.6449 0.1877 0.8429 1\n", + "output": "data_image0\n_chemical_formula_structural Cu4Si2Se5\n_chemical_formula_sum \"Cu4 Si2 Se5\"\n_cell_length_a 6.6856\n_cell_length_b 6.6710\n_cell_length_c 6.7444\n_cell_angle_alpha 60.3594\n_cell_angle_beta 80.9871\n_cell_angle_gamma 71.5330\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.5026 0.2332 0.5096 1.0000\n Cu Cu2 1.0000 0.0026 0.7428 0.4904 1.0000\n Cu Cu3 1.0000 0.5002 0.5841 0.8260 1.0000\n Cu Cu4 1.0000 0.0002 0.4101 0.1740 1.0000\n Si Si1 1.0000 0.5243 0.8858 0.1697 1.0000\n Si Si2 1.0000 0.0243 0.0555 0.8303 1.0000\n Se Se1 1.0000 0.1226 0.6987 0.8305 1.0000\n Se Se2 1.0000 0.6226 0.5292 0.1695 1.0000\n Se Se3 1.0000 0.6269 0.8671 0.4839 1.0000\n Se Se4 1.0000 0.1269 0.3510 0.5161 1.0000\n Se Se5 1.0000 0.1449 0.0306 0.1571 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn5(Si2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8126\n_cell_length_b 8.9715\n_cell_length_c 9.5800\n_cell_angle_alpha 103.6498\n_cell_angle_beta 80.5975\n_cell_angle_gamma 75.9498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn5(Si2O7)2\n_chemical_formula_sum 'Mn10 Si8 O28'\n_cell_volume 615.3934\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5124 0.4898 0.4883 1\n Mn Mn1 1 0.9871 0.0104 0.0116 1\n Mn Mn2 1 0.0065 0.4456 0.6500 1\n Mn Mn3 1 0.4749 0.9427 0.1549 1\n Mn Mn4 1 0.0250 0.5578 0.3457 1\n Mn Mn5 1 0.4941 0.0539 0.8497 1\n Mn Mn6 1 0.8837 0.6784 0.9815 1\n Mn Mn7 1 0.3863 0.1744 0.4745 1\n Mn Mn8 1 0.1143 0.3259 0.0252 1\n Mn Mn9 1 0.6155 0.8216 0.5190 1\n Si Si10 1 0.5528 0.6699 0.8123 1\n Si Si11 1 0.0370 0.1801 0.3331 1\n Si Si12 1 0.4633 0.3200 0.1667 1\n Si Si13 1 0.9478 0.8297 0.6877 1\n Si Si14 1 0.6711 0.5600 0.1799 1\n Si Si15 1 0.1612 0.0673 0.6991 1\n Si Si16 1 0.3388 0.4331 0.8008 1\n Si Si17 1 0.8286 0.9400 0.3204 1\n O O18 1 0.4739 0.8623 0.9108 1\n O O19 1 0.9787 0.3696 0.4386 1\n O O20 1 0.5214 0.1304 0.0614 1\n O O21 1 0.0262 0.6376 0.5885 1\n O O22 1 0.6072 0.7099 0.1152 1\n O O23 1 0.1165 0.2192 0.6303 1\n O O24 1 0.3842 0.2806 0.8688 1\n O O25 1 0.8899 0.7904 0.3863 1\n O O26 1 0.6122 0.4026 0.1013 1\n O O27 1 0.0883 0.9207 0.6211 1\n O O28 1 0.4118 0.5793 0.8790 1\n O O29 1 0.8882 0.0971 0.3985 1\n O O30 1 0.7636 0.5818 0.8058 1\n O O31 1 0.2468 0.0826 0.3191 1\n O O32 1 0.2532 0.4175 0.1809 1\n O O33 1 0.7369 0.9181 0.6947 1\n O O34 1 0.5864 0.6084 0.3609 1\n O O35 1 0.0751 0.1232 0.8794 1\n O O36 1 0.4236 0.3787 0.6204 1\n O O37 1 0.9133 0.8904 0.1392 1\n O O38 1 0.8939 0.5197 0.1430 1\n O O39 1 0.3857 0.0071 0.6676 1\n O O40 1 0.1143 0.4925 0.8326 1\n O O41 1 0.6058 0.9815 0.3570 1\n O O42 1 0.0168 0.1785 0.1622 1\n O O43 1 0.5354 0.6571 0.6393 1\n O O44 1 0.9664 0.8407 0.8603 1\n O O45 1 0.4841 0.3221 0.3375 1\n", + "output": "data_image0\n_chemical_formula_structural Mn10Si7O28\n_chemical_formula_sum \"Mn10 Si7 O28\"\n_cell_length_a 7.8126\n_cell_length_b 8.9715\n_cell_length_c 9.5800\n_cell_angle_alpha 103.6498\n_cell_angle_beta 80.5975\n_cell_angle_gamma 75.9498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5124 0.4898 0.4883 1.0000\n Mn Mn2 1.0000 0.9871 0.0104 0.0116 1.0000\n Mn Mn3 1.0000 0.0065 0.4456 0.6500 1.0000\n Mn Mn4 1.0000 0.4749 0.9427 0.1549 1.0000\n Mn Mn5 1.0000 0.0250 0.5578 0.3457 1.0000\n Mn Mn6 1.0000 0.4941 0.0539 0.8497 1.0000\n Mn Mn7 1.0000 0.8837 0.6784 0.9815 1.0000\n Mn Mn8 1.0000 0.3863 0.1744 0.4745 1.0000\n Mn Mn9 1.0000 0.1143 0.3259 0.0252 1.0000\n Mn Mn10 1.0000 0.6155 0.8216 0.5190 1.0000\n Si Si1 1.0000 0.5528 0.6699 0.8123 1.0000\n Si Si2 1.0000 0.0370 0.1801 0.3331 1.0000\n Si Si3 1.0000 0.4633 0.3200 0.1667 1.0000\n Si Si4 1.0000 0.9478 0.8297 0.6877 1.0000\n Si Si5 1.0000 0.1612 0.0673 0.6991 1.0000\n Si Si6 1.0000 0.3388 0.4331 0.8008 1.0000\n Si Si7 1.0000 0.8286 0.9400 0.3204 1.0000\n O O1 1.0000 0.4739 0.8623 0.9108 1.0000\n O O2 1.0000 0.9787 0.3696 0.4386 1.0000\n O O3 1.0000 0.5214 0.1304 0.0614 1.0000\n O O4 1.0000 0.0262 0.6376 0.5885 1.0000\n O O5 1.0000 0.6072 0.7099 0.1152 1.0000\n O O6 1.0000 0.1165 0.2192 0.6303 1.0000\n O O7 1.0000 0.3842 0.2806 0.8688 1.0000\n O O8 1.0000 0.8899 0.7904 0.3863 1.0000\n O O9 1.0000 0.6122 0.4026 0.1013 1.0000\n O O10 1.0000 0.0883 0.9207 0.6211 1.0000\n O O11 1.0000 0.4118 0.5793 0.8790 1.0000\n O O12 1.0000 0.8882 0.0971 0.3985 1.0000\n O O13 1.0000 0.7636 0.5818 0.8058 1.0000\n O O14 1.0000 0.2468 0.0826 0.3191 1.0000\n O O15 1.0000 0.2532 0.4175 0.1809 1.0000\n O O16 1.0000 0.7369 0.9181 0.6947 1.0000\n O O17 1.0000 0.5864 0.6084 0.3609 1.0000\n O O18 1.0000 0.0751 0.1232 0.8794 1.0000\n O O19 1.0000 0.4236 0.3787 0.6204 1.0000\n O O20 1.0000 0.9133 0.8904 0.1392 1.0000\n O O21 1.0000 0.8939 0.5197 0.1430 1.0000\n O O22 1.0000 0.3857 0.0071 0.6676 1.0000\n O O23 1.0000 0.1143 0.4925 0.8326 1.0000\n O O24 1.0000 0.6058 0.9815 0.3570 1.0000\n O O25 1.0000 0.0168 0.1785 0.1622 1.0000\n O O26 1.0000 0.5354 0.6571 0.6393 1.0000\n O O27 1.0000 0.9664 0.8406 0.8603 1.0000\n O O28 1.0000 0.4841 0.3221 0.3375 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4TiCo5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9756\n_cell_length_b 20.0437\n_cell_length_c 4.9493\n_cell_angle_alpha 94.3754\n_cell_angle_beta 119.6915\n_cell_angle_gamma 93.7550\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCo5O12\n_chemical_formula_sum 'Li8 Ti2 Co10 O24'\n_cell_volume 424.4795\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5820 0.3730 0.2386 1\n Li Li1 1 0.5723 0.8742 0.2290 1\n Li Li2 1 0.7632 0.1273 0.4163 1\n Li Li3 1 0.7725 0.6261 0.4347 1\n Li Li4 1 0.2229 0.3698 0.5796 1\n Li Li5 1 0.2245 0.8709 0.5763 1\n Li Li6 1 0.4182 0.1298 0.7667 1\n Li Li7 1 0.4178 0.6287 0.7748 1\n Ti Ti8 1 0.9946 0.0005 0.0037 1\n Ti Ti9 1 0.9921 0.4996 0.0061 1\n Co Co10 1 0.8341 0.7499 0.1686 1\n Co Co11 1 0.1582 0.2498 0.8373 1\n Co Co12 1 0.1620 0.7501 0.8344 1\n Co Co13 1 0.6786 0.0006 0.3265 1\n Co Co14 1 0.6761 0.4997 0.3278 1\n Co Co15 1 0.4912 0.2499 0.5028 1\n Co Co16 1 0.4944 0.7501 0.5035 1\n Co Co17 1 0.8235 0.2499 0.1693 1\n Co Co18 1 0.3448 0.0004 0.6604 1\n Co Co19 1 0.3429 0.4996 0.6623 1\n O O20 1 0.2029 0.2996 0.2185 1\n O O21 1 0.2003 0.7996 0.2047 1\n O O22 1 0.7786 0.2000 0.7885 1\n O O23 1 0.7945 0.7008 0.7983 1\n O O24 1 0.3849 0.0526 0.3691 1\n O O25 1 0.3841 0.5519 0.3712 1\n O O26 1 0.6358 0.4471 0.6186 1\n O O27 1 0.6380 0.9477 0.6168 1\n O O28 1 0.7256 0.0585 0.0515 1\n O O29 1 0.7249 0.5581 0.0544 1\n O O30 1 0.9519 0.4420 0.2790 1\n O O31 1 0.9545 0.9428 0.2786 1\n O O32 1 0.0402 0.0514 0.6833 1\n O O33 1 0.0382 0.5502 0.6855 1\n O O34 1 0.3197 0.4490 0.9632 1\n O O35 1 0.3219 0.9498 0.9623 1\n O O36 1 0.4752 0.1980 0.1297 1\n O O37 1 0.4698 0.7002 0.1315 1\n O O38 1 0.1198 0.1983 0.4851 1\n O O39 1 0.1353 0.6939 0.5063 1\n O O40 1 0.8624 0.3014 0.5217 1\n O O41 1 0.8763 0.8016 0.5294 1\n O O42 1 0.5055 0.3018 0.8761 1\n O O43 1 0.4943 0.8041 0.8576 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Ti2Co10O23\n_chemical_formula_sum \"Li8 Ti2 Co10 O23\"\n_cell_length_a 4.9756\n_cell_length_b 20.0437\n_cell_length_c 4.9493\n_cell_angle_alpha 94.3754\n_cell_angle_beta 119.6915\n_cell_angle_gamma 93.7550\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5820 0.3730 0.2386 1.0000\n Li Li2 1.0000 0.5723 0.8742 0.2290 1.0000\n Li Li3 1.0000 0.7632 0.1273 0.4163 1.0000\n Li Li4 1.0000 0.7725 0.6261 0.4347 1.0000\n Li Li5 1.0000 0.2229 0.3698 0.5796 1.0000\n Li Li6 1.0000 0.2245 0.8709 0.5763 1.0000\n Li Li7 1.0000 0.4182 0.1298 0.7667 1.0000\n Li Li8 1.0000 0.4178 0.6287 0.7748 1.0000\n Ti Ti1 1.0000 0.9946 0.0005 0.0037 1.0000\n Ti Ti2 1.0000 0.9921 0.4996 0.0061 1.0000\n Co Co1 1.0000 0.8341 0.7499 0.1686 1.0000\n Co Co2 1.0000 0.1582 0.2498 0.8373 1.0000\n Co Co3 1.0000 0.1620 0.7501 0.8344 1.0000\n Co Co4 1.0000 0.6786 0.0006 0.3265 1.0000\n Co Co5 1.0000 0.6761 0.4997 0.3278 1.0000\n Co Co6 1.0000 0.4912 0.2499 0.5028 1.0000\n Co Co7 1.0000 0.4944 0.7501 0.5035 1.0000\n Co Co8 1.0000 0.8235 0.2499 0.1693 1.0000\n Co Co9 1.0000 0.3448 0.0004 0.6604 1.0000\n Co Co10 1.0000 0.3429 0.4996 0.6623 1.0000\n O O1 1.0000 0.2029 0.2996 0.2185 1.0000\n O O2 1.0000 0.2003 0.7996 0.2047 1.0000\n O O3 1.0000 0.7786 0.2000 0.7885 1.0000\n O O4 1.0000 0.7945 0.7008 0.7983 1.0000\n O O5 1.0000 0.3849 0.0526 0.3691 1.0000\n O O6 1.0000 0.3841 0.5519 0.3712 1.0000\n O O7 1.0000 0.6358 0.4471 0.6186 1.0000\n O O8 1.0000 0.6380 0.9477 0.6168 1.0000\n O O9 1.0000 0.7256 0.0585 0.0515 1.0000\n O O10 1.0000 0.7249 0.5581 0.0544 1.0000\n O O11 1.0000 0.9519 0.4420 0.2790 1.0000\n O O12 1.0000 0.0402 0.0514 0.6833 1.0000\n O O13 1.0000 0.0382 0.5502 0.6855 1.0000\n O O14 1.0000 0.3197 0.4490 0.9632 1.0000\n O O15 1.0000 0.3219 0.9498 0.9623 1.0000\n O O16 1.0000 0.4752 0.1980 0.1297 1.0000\n O O17 1.0000 0.4698 0.7002 0.1315 1.0000\n O O18 1.0000 0.1198 0.1983 0.4851 1.0000\n O O19 1.0000 0.1353 0.6939 0.5063 1.0000\n O O20 1.0000 0.8624 0.3014 0.5217 1.0000\n O O21 1.0000 0.8763 0.8016 0.5294 1.0000\n O O22 1.0000 0.5055 0.3018 0.8761 1.0000\n O O23 1.0000 0.4943 0.8041 0.8576 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMnCO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3776\n_cell_length_b 9.1845\n_cell_length_c 9.6131\n_cell_angle_alpha 90.0003\n_cell_angle_beta 98.2526\n_cell_angle_gamma 89.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnCO4\n_chemical_formula_sum 'Li4 Mn4 C4 O16'\n_cell_volume 295.1266\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2027 0.3201 0.9118 1\n Li Li1 1 0.2027 0.1799 0.4118 1\n Li Li2 1 0.7973 0.8201 0.5882 1\n Li Li3 1 0.7973 0.6799 0.0882 1\n Mn Mn4 1 0.2243 0.5645 0.3896 1\n Mn Mn5 1 0.7757 0.0645 0.1104 1\n Mn Mn6 1 0.2243 0.9355 0.8896 1\n Mn Mn7 1 0.7757 0.4355 0.6104 1\n C C8 1 0.2071 0.6320 0.8422 1\n C C9 1 0.2070 0.8680 0.3422 1\n C C10 1 0.7929 0.1320 0.6578 1\n C C11 1 0.7930 0.3680 0.1578 1\n O O12 1 0.1874 0.5090 0.7716 1\n O O13 1 0.1874 0.9910 0.2716 1\n O O14 1 0.8126 0.0090 0.7285 1\n O O15 1 0.8126 0.4910 0.2284 1\n O O16 1 0.2712 0.1105 0.9965 1\n O O17 1 0.2712 0.3895 0.4965 1\n O O18 1 0.7288 0.6105 0.5035 1\n O O19 1 0.7288 0.8895 0.0035 1\n O O20 1 0.1900 0.7550 0.7710 1\n O O21 1 0.1900 0.7450 0.2710 1\n O O22 1 0.8100 0.2550 0.7290 1\n O O23 1 0.8100 0.2450 0.2290 1\n O O24 1 0.2479 0.6320 0.9749 1\n O O25 1 0.2479 0.8680 0.4749 1\n O O26 1 0.7521 0.1320 0.5251 1\n O O27 1 0.7522 0.3680 0.0251 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn4C4O15\n_chemical_formula_sum \"Li4 Mn4 C4 O15\"\n_cell_length_a 3.3776\n_cell_length_b 9.1845\n_cell_length_c 9.6131\n_cell_angle_alpha 90.0003\n_cell_angle_beta 98.2526\n_cell_angle_gamma 89.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2027 0.3201 0.9118 1.0000\n Li Li2 1.0000 0.2027 0.1799 0.4118 1.0000\n Li Li3 1.0000 0.7973 0.8201 0.5882 1.0000\n Li Li4 1.0000 0.7973 0.6799 0.0882 1.0000\n Mn Mn1 1.0000 0.2243 0.5645 0.3896 1.0000\n Mn Mn2 1.0000 0.7757 0.0645 0.1104 1.0000\n Mn Mn3 1.0000 0.2243 0.9355 0.8896 1.0000\n Mn Mn4 1.0000 0.7757 0.4355 0.6104 1.0000\n C C1 1.0000 0.2071 0.6320 0.8422 1.0000\n C C2 1.0000 0.2070 0.8680 0.3422 1.0000\n C C3 1.0000 0.7929 0.1320 0.6578 1.0000\n C C4 1.0000 0.7930 0.3680 0.1578 1.0000\n O O1 1.0000 0.1874 0.9910 0.2716 1.0000\n O O2 1.0000 0.8126 0.0090 0.7284 1.0000\n O O3 1.0000 0.8126 0.4910 0.2284 1.0000\n O O4 1.0000 0.2712 0.1105 0.9965 1.0000\n O O5 1.0000 0.2712 0.3895 0.4965 1.0000\n O O6 1.0000 0.7288 0.6105 0.5035 1.0000\n O O7 1.0000 0.7288 0.8895 0.0035 1.0000\n O O8 1.0000 0.1900 0.7550 0.7710 1.0000\n O O9 1.0000 0.1900 0.7450 0.2710 1.0000\n O O10 1.0000 0.8100 0.2550 0.7290 1.0000\n O O11 1.0000 0.8100 0.2450 0.2290 1.0000\n O O12 1.0000 0.2479 0.6320 0.9749 1.0000\n O O13 1.0000 0.2479 0.8680 0.4749 1.0000\n O O14 1.0000 0.7521 0.1320 0.5251 1.0000\n O O15 1.0000 0.7522 0.3680 0.0251 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg2V3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9158\n_cell_length_b 5.9159\n_cell_length_c 9.5056\n_cell_angle_alpha 90.0017\n_cell_angle_beta 89.9978\n_cell_angle_gamma 120.0004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2V3O8\n_chemical_formula_sum 'Mg4 V6 O16'\n_cell_volume 288.0998\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6667 0.3333 0.0222 1\n Mg Mg1 1 0.3333 0.6667 0.5223 1\n Mg Mg2 1 0.6667 0.3333 0.4215 1\n Mg Mg3 1 0.3334 0.6667 0.9215 1\n V V4 1 0.8377 0.1638 0.7444 1\n V V5 1 0.8362 0.6738 0.7444 1\n V V6 1 0.3262 0.1623 0.7444 1\n V V7 1 0.6737 0.8365 0.2442 1\n V V8 1 0.1627 0.3263 0.2442 1\n V V9 1 0.1635 0.8373 0.2442 1\n O O10 1 1.0000 0.0000 0.3531 1\n O O11 1 0.0000 0.0000 0.8534 1\n O O12 1 0.3333 0.6667 0.1318 1\n O O13 1 0.6667 0.3333 0.6319 1\n O O14 1 0.8516 0.1781 0.1456 1\n O O15 1 0.6734 0.8220 0.6459 1\n O O16 1 0.1486 0.3266 0.6459 1\n O O17 1 0.8218 0.6734 0.1456 1\n O O18 1 0.3265 0.1484 0.1456 1\n O O19 1 0.1780 0.8514 0.6459 1\n O O20 1 0.5056 0.4684 0.8650 1\n O O21 1 0.0372 0.5317 0.3648 1\n O O22 1 0.4944 0.9628 0.3648 1\n O O23 1 0.5316 0.0372 0.8650 1\n O O24 1 0.9628 0.4944 0.8650 1\n O O25 1 0.4683 0.5056 0.3648 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4V6O15\n_chemical_formula_sum \"Mg4 V6 O15\"\n_cell_length_a 5.9158\n_cell_length_b 5.9159\n_cell_length_c 9.5056\n_cell_angle_alpha 90.0017\n_cell_angle_beta 89.9978\n_cell_angle_gamma 120.0004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6667 0.3333 0.0222 1.0000\n Mg Mg2 1.0000 0.3333 0.6667 0.5223 1.0000\n Mg Mg3 1.0000 0.6667 0.3333 0.4215 1.0000\n Mg Mg4 1.0000 0.3334 0.6667 0.9215 1.0000\n V V1 1.0000 0.8377 0.1638 0.7444 1.0000\n V V2 1.0000 0.8362 0.6738 0.7444 1.0000\n V V3 1.0000 0.3262 0.1623 0.7444 1.0000\n V V4 1.0000 0.6737 0.8365 0.2442 1.0000\n V V5 1.0000 0.1627 0.3263 0.2442 1.0000\n V V6 1.0000 0.1635 0.8373 0.2442 1.0000\n O O1 1.0000 1.0000 0.0000 0.3531 1.0000\n O O2 1.0000 0.0000 0.0000 0.8534 1.0000\n O O3 1.0000 0.3333 0.6667 0.1318 1.0000\n O O4 1.0000 0.6667 0.3333 0.6319 1.0000\n O O5 1.0000 0.8516 0.1781 0.1456 1.0000\n O O6 1.0000 0.6734 0.8220 0.6459 1.0000\n O O7 1.0000 0.1486 0.3266 0.6459 1.0000\n O O8 1.0000 0.8218 0.6734 0.1456 1.0000\n O O9 1.0000 0.3265 0.1484 0.1456 1.0000\n O O10 1.0000 0.1780 0.8514 0.6459 1.0000\n O O11 1.0000 0.5056 0.4684 0.8650 1.0000\n O O12 1.0000 0.0372 0.5317 0.3648 1.0000\n O O13 1.0000 0.4944 0.9628 0.3648 1.0000\n O O14 1.0000 0.9628 0.4944 0.8650 1.0000\n O O15 1.0000 0.4683 0.5056 0.3648 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Ti2Fe3Sb3O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2734\n_cell_length_b 10.6651\n_cell_length_c 9.8256\n_cell_angle_alpha 89.7187\n_cell_angle_beta 91.4250\n_cell_angle_gamma 90.9513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Ti2Fe3Sb3O16\n_chemical_formula_sum 'Li8 Ti4 Fe6 Sb6 O32'\n_cell_volume 657.0863\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5041 0.1640 0.8992 1\n Li Li1 1 0.0154 0.6598 0.8953 1\n Li Li2 1 0.9838 0.0124 0.9851 1\n Li Li3 1 0.4829 0.5035 0.9826 1\n Li Li4 1 0.0020 0.0020 0.5045 1\n Li Li5 1 0.5049 0.5032 0.5016 1\n Li Li6 1 0.4762 0.8386 0.4010 1\n Li Li7 1 0.9815 0.3311 0.4028 1\n Ti Ti8 1 0.5212 0.1548 0.4997 1\n Ti Ti9 1 0.0215 0.6544 0.5028 1\n Ti Ti10 1 0.5542 0.8179 0.9676 1\n Ti Ti11 1 0.0418 0.3296 0.9736 1\n Fe Fe12 1 0.2370 0.5899 0.2086 1\n Fe Fe13 1 0.7593 0.9098 0.7081 1\n Fe Fe14 1 0.2557 0.4062 0.7071 1\n Fe Fe15 1 0.7296 0.0855 0.2140 1\n Fe Fe16 1 0.5147 0.6639 0.7102 1\n Fe Fe17 1 0.0148 0.1658 0.7133 1\n Sb Sb18 1 0.2695 0.9085 0.7174 1\n Sb Sb19 1 0.7654 0.4071 0.7143 1\n Sb Sb20 1 0.4944 0.3354 0.2228 1\n Sb Sb21 1 0.9896 0.8375 0.2171 1\n Sb Sb22 1 0.2381 0.0905 0.2208 1\n Sb Sb23 1 0.7436 0.5931 0.2140 1\n O O24 1 0.2474 0.2295 0.3567 1\n O O25 1 0.7617 0.7542 0.3304 1\n O O26 1 0.4708 0.1575 0.1037 1\n O O27 1 0.9757 0.6800 0.1032 1\n O O28 1 0.9914 0.0010 0.3180 1\n O O29 1 0.5033 0.5293 0.3201 1\n O O30 1 0.0217 0.9912 0.8018 1\n O O31 1 0.5211 0.4930 0.7972 1\n O O32 1 0.2102 0.9288 0.1080 1\n O O33 1 0.7356 0.4387 0.1010 1\n O O34 1 0.7411 0.0789 0.5814 1\n O O35 1 0.2434 0.5789 0.5780 1\n O O36 1 0.4990 0.8300 0.6081 1\n O O37 1 0.9917 0.3294 0.6044 1\n O O38 1 0.7422 0.7548 0.8569 1\n O O39 1 0.2320 0.2619 0.8595 1\n O O40 1 0.5254 0.3256 0.5921 1\n O O41 1 0.0325 0.8229 0.5958 1\n O O42 1 0.2757 0.0673 0.6000 1\n O O43 1 0.7780 0.5723 0.5931 1\n O O44 1 0.7034 0.2367 0.3508 1\n O O45 1 0.1961 0.7500 0.3407 1\n O O46 1 0.4688 0.0205 0.3447 1\n O O47 1 0.9727 0.5305 0.3428 1\n O O48 1 0.4994 0.9736 0.8505 1\n O O49 1 0.9937 0.4781 0.8392 1\n O O50 1 0.2907 0.7616 0.8498 1\n O O51 1 0.7809 0.2635 0.8492 1\n O O52 1 0.7566 0.9155 0.0930 1\n O O53 1 0.2162 0.4374 0.0737 1\n O O54 1 0.5119 0.6726 0.0893 1\n O O55 1 0.0084 0.1709 0.0993 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Ti4Fe6Sb6O32\n_chemical_formula_sum \"Li7 Ti4 Fe6 Sb6 O32\"\n_cell_length_a 6.2734\n_cell_length_b 10.6651\n_cell_length_c 9.8256\n_cell_angle_alpha 89.7187\n_cell_angle_beta 91.4250\n_cell_angle_gamma 90.9513\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5041 0.1640 0.8992 1.0000\n Li Li2 1.0000 0.0154 0.6598 0.8953 1.0000\n Li Li3 1.0000 0.4829 0.5035 0.9826 1.0000\n Li Li4 1.0000 0.0020 0.0020 0.5045 1.0000\n Li Li5 1.0000 0.5049 0.5032 0.5016 1.0000\n Li Li6 1.0000 0.4762 0.8386 0.4010 1.0000\n Li Li7 1.0000 0.9815 0.3311 0.4028 1.0000\n Ti Ti1 1.0000 0.5212 0.1548 0.4997 1.0000\n Ti Ti2 1.0000 0.0215 0.6544 0.5028 1.0000\n Ti Ti3 1.0000 0.5542 0.8179 0.9676 1.0000\n Ti Ti4 1.0000 0.0418 0.3296 0.9736 1.0000\n Fe Fe1 1.0000 0.2370 0.5899 0.2086 1.0000\n Fe Fe2 1.0000 0.7593 0.9098 0.7081 1.0000\n Fe Fe3 1.0000 0.2557 0.4062 0.7071 1.0000\n Fe Fe4 1.0000 0.7296 0.0855 0.2140 1.0000\n Fe Fe5 1.0000 0.5147 0.6639 0.7102 1.0000\n Fe Fe6 1.0000 0.0148 0.1658 0.7133 1.0000\n Sb Sb1 1.0000 0.2695 0.9085 0.7174 1.0000\n Sb Sb2 1.0000 0.7654 0.4071 0.7143 1.0000\n Sb Sb3 1.0000 0.4944 0.3354 0.2228 1.0000\n Sb Sb4 1.0000 0.9896 0.8375 0.2171 1.0000\n Sb Sb5 1.0000 0.2381 0.0905 0.2208 1.0000\n Sb Sb6 1.0000 0.7436 0.5931 0.2140 1.0000\n O O1 1.0000 0.2474 0.2295 0.3567 1.0000\n O O2 1.0000 0.7617 0.7542 0.3304 1.0000\n O O3 1.0000 0.4708 0.1575 0.1037 1.0000\n O O4 1.0000 0.9757 0.6800 0.1032 1.0000\n O O5 1.0000 0.9914 0.0010 0.3180 1.0000\n O O6 1.0000 0.5033 0.5293 0.3201 1.0000\n O O7 1.0000 0.0217 0.9912 0.8018 1.0000\n O O8 1.0000 0.5211 0.4930 0.7972 1.0000\n O O9 1.0000 0.2102 0.9288 0.1080 1.0000\n O O10 1.0000 0.7356 0.4387 0.1010 1.0000\n O O11 1.0000 0.7411 0.0789 0.5814 1.0000\n O O12 1.0000 0.2434 0.5789 0.5780 1.0000\n O O13 1.0000 0.4990 0.8300 0.6081 1.0000\n O O14 1.0000 0.9917 0.3294 0.6044 1.0000\n O O15 1.0000 0.7422 0.7548 0.8569 1.0000\n O O16 1.0000 0.2320 0.2619 0.8595 1.0000\n O O17 1.0000 0.5254 0.3256 0.5921 1.0000\n O O18 1.0000 0.0325 0.8229 0.5958 1.0000\n O O19 1.0000 0.2757 0.0673 0.6000 1.0000\n O O20 1.0000 0.7780 0.5723 0.5931 1.0000\n O O21 1.0000 0.7034 0.2367 0.3508 1.0000\n O O22 1.0000 0.1961 0.7500 0.3407 1.0000\n O O23 1.0000 0.4688 0.0205 0.3447 1.0000\n O O24 1.0000 0.9727 0.5305 0.3428 1.0000\n O O25 1.0000 0.4994 0.9736 0.8505 1.0000\n O O26 1.0000 0.9937 0.4781 0.8392 1.0000\n O O27 1.0000 0.2907 0.7616 0.8498 1.0000\n O O28 1.0000 0.7809 0.2635 0.8492 1.0000\n O O29 1.0000 0.7566 0.9155 0.0930 1.0000\n O O30 1.0000 0.2162 0.4374 0.0737 1.0000\n O O31 1.0000 0.5119 0.6726 0.0893 1.0000\n O O32 1.0000 0.0084 0.1709 0.0993 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5Cr2Co3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0762\n_cell_length_b 7.8044\n_cell_length_c 10.1599\n_cell_angle_alpha 109.3086\n_cell_angle_beta 99.4559\n_cell_angle_gamma 70.6573\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Cr2Co3O10\n_chemical_formula_sum 'Li10 Cr4 Co6 O20'\n_cell_volume 357.7441\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0062 0.5042 0.2501 1\n Li Li1 1 0.9990 0.5023 0.7511 1\n Li Li2 1 0.5015 0.4171 0.1050 1\n Li Li3 1 0.4957 0.4140 0.6025 1\n Li Li4 1 0.4907 0.5885 0.3923 1\n Li Li5 1 0.5002 0.5859 0.8994 1\n Li Li6 1 0.5117 0.7823 0.2034 1\n Li Li7 1 0.5140 0.7876 0.6983 1\n Li Li8 1 0.4924 0.2125 0.3023 1\n Li Li9 1 0.4848 0.2131 0.7981 1\n Cr Cr10 1 0.0053 0.6946 0.0553 1\n Cr Cr11 1 0.9999 0.6963 0.5471 1\n Cr Cr12 1 0.9993 0.3031 0.4498 1\n Cr Cr13 1 0.0007 0.3039 0.9493 1\n Co Co14 1 0.4997 0.9987 0.4974 1\n Co Co15 1 0.5021 0.9983 0.0009 1\n Co Co16 1 0.9993 0.8988 0.3504 1\n Co Co17 1 0.0095 0.8886 0.8454 1\n Co Co18 1 0.9935 0.1097 0.1566 1\n Co Co19 1 0.9873 0.1144 0.6554 1\n O O20 1 0.2333 0.8594 0.0268 1\n O O21 1 0.2322 0.8665 0.5176 1\n O O22 1 0.7570 0.1326 0.4728 1\n O O23 1 0.7711 0.1378 0.9728 1\n O O24 1 0.7709 0.9459 0.1790 1\n O O25 1 0.7504 0.9479 0.6614 1\n O O26 1 0.2378 0.0440 0.3352 1\n O O27 1 0.2404 0.0507 0.8280 1\n O O28 1 0.7708 0.5445 0.0701 1\n O O29 1 0.7674 0.5484 0.5673 1\n O O30 1 0.2320 0.4501 0.4301 1\n O O31 1 0.2323 0.4528 0.9307 1\n O O32 1 0.2600 0.2298 0.1122 1\n O O33 1 0.2521 0.2295 0.6101 1\n O O34 1 0.7573 0.7731 0.3849 1\n O O35 1 0.7443 0.7688 0.8903 1\n O O36 1 0.2293 0.6675 0.2298 1\n O O37 1 0.2254 0.6691 0.7254 1\n O O38 1 0.7741 0.3318 0.2724 1\n O O39 1 0.7690 0.3358 0.7730 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Cr3Co6O20\n_chemical_formula_sum \"Li10 Cr3 Co6 O20\"\n_cell_length_a 5.0762\n_cell_length_b 7.8044\n_cell_length_c 10.1599\n_cell_angle_alpha 109.3086\n_cell_angle_beta 99.4559\n_cell_angle_gamma 70.6573\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0062 0.5042 0.2501 1.0000\n Li Li2 1.0000 0.9990 0.5023 0.7511 1.0000\n Li Li3 1.0000 0.5015 0.4171 0.1050 1.0000\n Li Li4 1.0000 0.4957 0.4140 0.6025 1.0000\n Li Li5 1.0000 0.4907 0.5885 0.3923 1.0000\n Li Li6 1.0000 0.5002 0.5859 0.8994 1.0000\n Li Li7 1.0000 0.5117 0.7823 0.2034 1.0000\n Li Li8 1.0000 0.5140 0.7876 0.6983 1.0000\n Li Li9 1.0000 0.4924 0.2125 0.3023 1.0000\n Li Li10 1.0000 0.4848 0.2131 0.7981 1.0000\n Cr Cr1 1.0000 0.0053 0.6946 0.0553 1.0000\n Cr Cr2 1.0000 0.9999 0.6963 0.5471 1.0000\n Cr Cr3 1.0000 0.9993 0.3031 0.4498 1.0000\n Co Co1 1.0000 0.4997 0.9987 0.4974 1.0000\n Co Co2 1.0000 0.5021 0.9983 0.0009 1.0000\n Co Co3 1.0000 0.9993 0.8988 0.3504 1.0000\n Co Co4 1.0000 0.0095 0.8886 0.8454 1.0000\n Co Co5 1.0000 0.9935 0.1097 0.1566 1.0000\n Co Co6 1.0000 0.9873 0.1144 0.6554 1.0000\n O O1 1.0000 0.2333 0.8594 0.0268 1.0000\n O O2 1.0000 0.2322 0.8665 0.5176 1.0000\n O O3 1.0000 0.7570 0.1326 0.4728 1.0000\n O O4 1.0000 0.7711 0.1378 0.9728 1.0000\n O O5 1.0000 0.7709 0.9459 0.1790 1.0000\n O O6 1.0000 0.7504 0.9479 0.6614 1.0000\n O O7 1.0000 0.2378 0.0440 0.3352 1.0000\n O O8 1.0000 0.2404 0.0507 0.8280 1.0000\n O O9 1.0000 0.7708 0.5445 0.0701 1.0000\n O O10 1.0000 0.7674 0.5484 0.5673 1.0000\n O O11 1.0000 0.2320 0.4501 0.4301 1.0000\n O O12 1.0000 0.2323 0.4528 0.9307 1.0000\n O O13 1.0000 0.2600 0.2298 0.1122 1.0000\n O O14 1.0000 0.2521 0.2295 0.6101 1.0000\n O O15 1.0000 0.7573 0.7731 0.3849 1.0000\n O O16 1.0000 0.7443 0.7688 0.8903 1.0000\n O O17 1.0000 0.2293 0.6675 0.2298 1.0000\n O O18 1.0000 0.2254 0.6691 0.7254 1.0000\n O O19 1.0000 0.7741 0.3318 0.2724 1.0000\n O O20 1.0000 0.7690 0.3358 0.7730 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2NbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7158\n_cell_length_b 6.7158\n_cell_length_c 13.3569\n_cell_angle_alpha 89.3250\n_cell_angle_beta 89.3250\n_cell_angle_gamma 124.8547\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2NbN3\n_chemical_formula_sum 'Ba8 Nb4 N12'\n_cell_volume 494.1925\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0476 0.4444 0.1428 1\n Ba Ba1 1 0.4444 0.0476 0.6428 1\n Ba Ba2 1 0.9524 0.5556 0.8572 1\n Ba Ba3 1 0.5556 0.9524 0.3572 1\n Ba Ba4 1 0.1285 0.3556 0.5770 1\n Ba Ba5 1 0.6444 0.8715 0.9230 1\n Ba Ba6 1 0.8715 0.6444 0.4230 1\n Ba Ba7 1 0.3556 0.1285 0.0770 1\n Nb Nb8 1 0.2587 0.2639 0.3342 1\n Nb Nb9 1 0.7413 0.7361 0.6658 1\n Nb Nb10 1 0.7361 0.7413 0.1658 1\n Nb Nb11 1 0.2639 0.2587 0.8342 1\n N N12 1 0.1336 0.3126 0.9512 1\n N N13 1 0.6874 0.8664 0.5488 1\n N N14 1 0.8664 0.6874 0.0488 1\n N N15 1 0.3126 0.1336 0.4512 1\n N N16 1 0.9948 0.0052 0.7500 1\n N N17 1 0.0052 0.9948 0.2500 1\n N N18 1 0.4343 0.5657 0.7500 1\n N N19 1 0.5287 0.8439 0.1290 1\n N N20 1 0.8439 0.5287 0.6290 1\n N N21 1 0.4713 0.1561 0.8710 1\n N N22 1 0.1561 0.4713 0.3710 1\n N N23 1 0.5657 0.4343 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba7Nb4N12\n_chemical_formula_sum \"Ba7 Nb4 N12\"\n_cell_length_a 6.7158\n_cell_length_b 6.7158\n_cell_length_c 13.3569\n_cell_angle_alpha 89.3250\n_cell_angle_beta 89.3250\n_cell_angle_gamma 124.8547\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0476 0.4444 0.1428 1.0000\n Ba Ba2 1.0000 0.4444 0.0476 0.6428 1.0000\n Ba Ba3 1.0000 0.9524 0.5556 0.8572 1.0000\n Ba Ba4 1.0000 0.5556 0.9524 0.3572 1.0000\n Ba Ba5 1.0000 0.1285 0.3556 0.5770 1.0000\n Ba Ba6 1.0000 0.6444 0.8715 0.9230 1.0000\n Ba Ba7 1.0000 0.8715 0.6444 0.4230 1.0000\n Nb Nb1 1.0000 0.2587 0.2639 0.3342 1.0000\n Nb Nb2 1.0000 0.7413 0.7361 0.6658 1.0000\n Nb Nb3 1.0000 0.7361 0.7413 0.1658 1.0000\n Nb Nb4 1.0000 0.2639 0.2587 0.8342 1.0000\n N N1 1.0000 0.1336 0.3126 0.9512 1.0000\n N N2 1.0000 0.6874 0.8664 0.5488 1.0000\n N N3 1.0000 0.8664 0.6874 0.0488 1.0000\n N N4 1.0000 0.3126 0.1336 0.4512 1.0000\n N N5 1.0000 0.9948 0.0052 0.7500 1.0000\n N N6 1.0000 0.0052 0.9948 0.2500 1.0000\n N N7 1.0000 0.4343 0.5657 0.7500 1.0000\n N N8 1.0000 0.5287 0.8439 0.1290 1.0000\n N N9 1.0000 0.8439 0.5287 0.6290 1.0000\n N N10 1.0000 0.4713 0.1561 0.8710 1.0000\n N N11 1.0000 0.1561 0.4713 0.3710 1.0000\n N N12 1.0000 0.5657 0.4343 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrTh2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9526\n_cell_length_b 8.7874\n_cell_length_c 12.6553\n_cell_angle_alpha 90.0280\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTh2Se5\n_chemical_formula_sum 'Sr4 Th8 Se20'\n_cell_volume 884.3924\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9659 0.5056 0.8258 1\n Sr Sr1 1 0.4659 0.4944 0.6742 1\n Sr Sr2 1 0.0341 0.4944 0.1742 1\n Sr Sr3 1 0.5341 0.5056 0.3258 1\n Th Th4 1 0.5738 0.2518 0.0083 1\n Th Th5 1 0.9262 0.2518 0.5083 1\n Th Th6 1 0.4262 0.7482 0.9917 1\n Th Th7 1 0.0738 0.7482 0.4917 1\n Th Th8 1 0.5178 0.0021 0.3205 1\n Th Th9 1 0.0178 0.9979 0.1795 1\n Th Th10 1 0.4822 0.9979 0.6795 1\n Th Th11 1 0.9822 0.0021 0.8205 1\n Se Se12 1 0.8396 0.9575 0.6014 1\n Se Se13 1 0.8283 0.7750 0.3149 1\n Se Se14 1 0.6717 0.7750 0.8149 1\n Se Se15 1 0.1717 0.2250 0.6851 1\n Se Se16 1 0.5429 0.2218 0.5017 1\n Se Se17 1 0.0429 0.7782 0.9983 1\n Se Se18 1 0.4571 0.7782 0.4983 1\n Se Se19 1 0.9571 0.2218 0.0017 1\n Se Se20 1 0.1973 0.7644 0.7167 1\n Se Se21 1 0.6973 0.2356 0.7833 1\n Se Se22 1 0.8027 0.2356 0.2833 1\n Se Se23 1 0.6604 0.9575 0.1014 1\n Se Se24 1 0.8284 0.5409 0.5892 1\n Se Se25 1 0.3284 0.4591 0.9108 1\n Se Se26 1 0.1716 0.4591 0.4108 1\n Se Se27 1 0.6716 0.5409 0.0892 1\n Se Se28 1 0.3027 0.7644 0.2167 1\n Se Se29 1 0.3396 0.0425 0.8986 1\n Se Se30 1 0.1604 0.0425 0.3986 1\n Se Se31 1 0.3283 0.2250 0.1851 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Th8Se19\n_chemical_formula_sum \"Sr4 Th8 Se19\"\n_cell_length_a 7.9526\n_cell_length_b 8.7874\n_cell_length_c 12.6553\n_cell_angle_alpha 90.0280\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.9659 0.5056 0.8258 1.0000\n Sr Sr2 1.0000 0.4659 0.4944 0.6742 1.0000\n Sr Sr3 1.0000 0.0341 0.4944 0.1742 1.0000\n Sr Sr4 1.0000 0.5341 0.5056 0.3258 1.0000\n Th Th1 1.0000 0.5738 0.2518 0.0083 1.0000\n Th Th2 1.0000 0.9262 0.2518 0.5083 1.0000\n Th Th3 1.0000 0.4262 0.7482 0.9917 1.0000\n Th Th4 1.0000 0.0738 0.7482 0.4917 1.0000\n Th Th5 1.0000 0.5178 0.0021 0.3205 1.0000\n Th Th6 1.0000 0.0178 0.9979 0.1795 1.0000\n Th Th7 1.0000 0.4822 0.9979 0.6795 1.0000\n Th Th8 1.0000 0.9822 0.0021 0.8205 1.0000\n Se Se1 1.0000 0.8396 0.9575 0.6014 1.0000\n Se Se2 1.0000 0.8283 0.7750 0.3149 1.0000\n Se Se3 1.0000 0.6717 0.7750 0.8149 1.0000\n Se Se4 1.0000 0.5429 0.2218 0.5017 1.0000\n Se Se5 1.0000 0.0429 0.7782 0.9983 1.0000\n Se Se6 1.0000 0.4571 0.7782 0.4983 1.0000\n Se Se7 1.0000 0.9571 0.2218 0.0017 1.0000\n Se Se8 1.0000 0.1973 0.7644 0.7167 1.0000\n Se Se9 1.0000 0.6973 0.2356 0.7833 1.0000\n Se Se10 1.0000 0.8027 0.2356 0.2833 1.0000\n Se Se11 1.0000 0.6604 0.9575 0.1014 1.0000\n Se Se12 1.0000 0.8284 0.5409 0.5892 1.0000\n Se Se13 1.0000 0.3284 0.4591 0.9108 1.0000\n Se Se14 1.0000 0.1716 0.4591 0.4108 1.0000\n Se Se15 1.0000 0.6716 0.5409 0.0892 1.0000\n Se Se16 1.0000 0.3027 0.7644 0.2167 1.0000\n Se Se17 1.0000 0.3396 0.0425 0.8986 1.0000\n Se Se18 1.0000 0.1604 0.0425 0.3986 1.0000\n Se Se19 1.0000 0.3283 0.2250 0.1851 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbEr2Cu3S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2294\n_cell_length_b 7.2294\n_cell_length_c 16.4334\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 148.4308\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbEr2Cu3S5\n_chemical_formula_sum 'Rb2 Er4 Cu6 S10'\n_cell_volume 449.6486\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5655 0.4345 0.7500 1\n Rb Rb1 1 0.4345 0.5655 0.2500 1\n Er Er2 1 0.3079 0.6921 0.5929 1\n Er Er3 1 0.6921 0.3079 0.4071 1\n Er Er4 1 0.3079 0.6921 0.9071 1\n Er Er5 1 0.6921 0.3079 0.0929 1\n Cu Cu6 1 0.0840 0.9160 0.9634 1\n Cu Cu7 1 0.9160 0.0840 0.0366 1\n Cu Cu8 1 0.9160 0.0840 0.4634 1\n Cu Cu9 1 0.8453 0.1547 0.7500 1\n Cu Cu10 1 0.1547 0.8453 0.2500 1\n Cu Cu11 1 0.0840 0.9160 0.5366 1\n S S12 1 0.6683 0.3317 0.5694 1\n S S13 1 0.3317 0.6683 0.4306 1\n S S14 1 0.3317 0.6683 0.0694 1\n S S15 1 0.6683 0.3317 0.9306 1\n S S16 1 0.7382 0.2618 0.2500 1\n S S17 1 0.2618 0.7382 0.7500 1\n S S18 1 0.0619 0.9381 0.1133 1\n S S19 1 0.0619 0.9381 0.3867 1\n S S20 1 0.9381 0.0619 0.8867 1\n S S21 1 0.9381 0.0619 0.6133 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Er4Cu6S9\n_chemical_formula_sum \"Rb2 Er4 Cu6 S9\"\n_cell_length_a 7.2294\n_cell_length_b 7.2294\n_cell_length_c 16.4334\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 148.4308\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5655 0.4345 0.7500 1.0000\n Rb Rb2 1.0000 0.4345 0.5655 0.2500 1.0000\n Er Er1 1.0000 0.3079 0.6921 0.5929 1.0000\n Er Er2 1.0000 0.6921 0.3079 0.4071 1.0000\n Er Er3 1.0000 0.3079 0.6921 0.9071 1.0000\n Er Er4 1.0000 0.6921 0.3079 0.0929 1.0000\n Cu Cu1 1.0000 0.0840 0.9160 0.9634 1.0000\n Cu Cu2 1.0000 0.9160 0.0840 0.0366 1.0000\n Cu Cu3 1.0000 0.9160 0.0840 0.4634 1.0000\n Cu Cu4 1.0000 0.8453 0.1547 0.7500 1.0000\n Cu Cu5 1.0000 0.1547 0.8453 0.2500 1.0000\n Cu Cu6 1.0000 0.0840 0.9160 0.5366 1.0000\n S S1 1.0000 0.6683 0.3317 0.5694 1.0000\n S S2 1.0000 0.3317 0.6683 0.4306 1.0000\n S S3 1.0000 0.3317 0.6683 0.0694 1.0000\n S S4 1.0000 0.6683 0.3317 0.9306 1.0000\n S S5 1.0000 0.7382 0.2618 0.2500 1.0000\n S S6 1.0000 0.2618 0.7382 0.7500 1.0000\n S S7 1.0000 0.0619 0.9381 0.1133 1.0000\n S S8 1.0000 0.0619 0.9381 0.3867 1.0000\n S S9 1.0000 0.9381 0.0619 0.8867 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2SnS3F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0142\n_cell_length_b 6.0347\n_cell_length_c 19.0946\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2SnS3F2\n_chemical_formula_sum 'Sr8 Sn4 S12 F8'\n_cell_volume 693.0164\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2469 0.4977 0.0737 1\n Sr Sr1 1 0.7469 0.0023 0.4263 1\n Sr Sr2 1 0.2531 0.9977 0.9263 1\n Sr Sr3 1 0.7531 0.5023 0.5737 1\n Sr Sr4 1 0.2469 0.4977 0.4263 1\n Sr Sr5 1 0.7469 0.0023 0.0737 1\n Sr Sr6 1 0.2531 0.9977 0.5737 1\n Sr Sr7 1 0.7531 0.5023 0.9263 1\n Sn Sn8 1 0.8430 0.4256 0.2500 1\n Sn Sn9 1 0.3430 0.0744 0.2500 1\n Sn Sn10 1 0.6570 0.9256 0.7500 1\n Sn Sn11 1 0.1570 0.5744 0.7500 1\n S S12 1 0.7435 0.5139 0.3669 1\n S S13 1 0.2435 0.9861 0.1331 1\n S S14 1 0.7565 0.0139 0.6331 1\n S S15 1 0.2565 0.4861 0.8669 1\n S S16 1 0.2513 0.4764 0.2500 1\n S S17 1 0.7513 0.0236 0.2500 1\n S S18 1 0.2487 0.9764 0.7500 1\n S S19 1 0.7487 0.5236 0.7500 1\n S S20 1 0.7435 0.5139 0.1331 1\n S S21 1 0.2435 0.9861 0.3669 1\n S S22 1 0.7565 0.0139 0.8669 1\n S S23 1 0.2565 0.4861 0.6331 1\n F F24 1 0.5009 0.7477 0.4998 1\n F F25 1 0.0009 0.7523 0.0002 1\n F F26 1 0.9991 0.2477 0.5002 1\n F F27 1 0.4991 0.2523 0.9998 1\n F F28 1 0.4991 0.2523 0.5002 1\n F F29 1 0.9991 0.2477 0.9998 1\n F F30 1 0.0009 0.7523 0.4998 1\n F F31 1 0.5009 0.7477 0.0002 1\n", + "output": "data_image0\n_chemical_formula_structural Sr8Sn4S11F8\n_chemical_formula_sum \"Sr8 Sn4 S11 F8\"\n_cell_length_a 6.0142\n_cell_length_b 6.0347\n_cell_length_c 19.0946\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2469 0.4977 0.0737 1.0000\n Sr Sr2 1.0000 0.7469 0.0023 0.4263 1.0000\n Sr Sr3 1.0000 0.2531 0.9977 0.9263 1.0000\n Sr Sr4 1.0000 0.7531 0.5023 0.5737 1.0000\n Sr Sr5 1.0000 0.2469 0.4977 0.4263 1.0000\n Sr Sr6 1.0000 0.7469 0.0023 0.0737 1.0000\n Sr Sr7 1.0000 0.2531 0.9977 0.5737 1.0000\n Sr Sr8 1.0000 0.7531 0.5023 0.9263 1.0000\n Sn Sn1 1.0000 0.8430 0.4256 0.2500 1.0000\n Sn Sn2 1.0000 0.3430 0.0744 0.2500 1.0000\n Sn Sn3 1.0000 0.6570 0.9256 0.7500 1.0000\n Sn Sn4 1.0000 0.1570 0.5744 0.7500 1.0000\n S S1 1.0000 0.2435 0.9861 0.1331 1.0000\n S S2 1.0000 0.7565 0.0139 0.6331 1.0000\n S S3 1.0000 0.2565 0.4861 0.8669 1.0000\n S S4 1.0000 0.2513 0.4764 0.2500 1.0000\n S S5 1.0000 0.7513 0.0236 0.2500 1.0000\n S S6 1.0000 0.2487 0.9764 0.7500 1.0000\n S S7 1.0000 0.7487 0.5236 0.7500 1.0000\n S S8 1.0000 0.7435 0.5139 0.1331 1.0000\n S S9 1.0000 0.2435 0.9861 0.3669 1.0000\n S S10 1.0000 0.7565 0.0139 0.8669 1.0000\n S S11 1.0000 0.2565 0.4861 0.6331 1.0000\n F F1 1.0000 0.5009 0.7477 0.4998 1.0000\n F F2 1.0000 0.0009 0.7523 0.0002 1.0000\n F F3 1.0000 0.9991 0.2477 0.5002 1.0000\n F F4 1.0000 0.4991 0.2523 0.9998 1.0000\n F F5 1.0000 0.4991 0.2523 0.5002 1.0000\n F F6 1.0000 0.9991 0.2477 0.9998 1.0000\n F F7 1.0000 0.0009 0.7523 0.4998 1.0000\n F F8 1.0000 0.5009 0.7477 0.0002 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsPr(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1736\n_cell_length_b 8.8178\n_cell_length_c 9.2268\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.4569\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPr(PO3)4\n_chemical_formula_sum 'Cs2 Pr2 P8 O24'\n_cell_volume 575.7145\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.6702 0.1746 0.3321 1\n Cs Cs1 1 0.3298 0.8254 0.8321 1\n Pr Pr2 1 0.7984 0.6976 0.4956 1\n Pr Pr3 1 0.2016 0.3024 0.9956 1\n P P4 1 0.6455 0.5436 0.8692 1\n P P5 1 0.3545 0.4564 0.3692 1\n P P6 1 0.0602 0.3742 0.6041 1\n P P7 1 0.9398 0.6258 0.1041 1\n P P8 1 0.3065 0.7731 0.4230 1\n P P9 1 0.6935 0.2269 0.9230 1\n P P10 1 0.0838 0.9297 0.2216 1\n P P11 1 0.9162 0.0703 0.7216 1\n O O12 1 0.8477 0.5941 0.2469 1\n O O13 1 0.1523 0.4059 0.7469 1\n O O14 1 0.2097 0.3618 0.4797 1\n O O15 1 0.7903 0.6382 0.9797 1\n O O16 1 0.2750 0.6122 0.3388 1\n O O17 1 0.7250 0.3878 0.8388 1\n O O18 1 0.5399 0.4906 0.4428 1\n O O19 1 0.4601 0.5094 0.9428 1\n O O20 1 0.5074 0.8168 0.4667 1\n O O21 1 0.4926 0.1832 0.9667 1\n O O22 1 0.0451 0.8015 0.0980 1\n O O23 1 0.9549 0.1985 0.5980 1\n O O24 1 0.0746 0.0896 0.8269 1\n O O25 1 0.9254 0.9104 0.3269 1\n O O26 1 0.1426 0.0778 0.1490 1\n O O27 1 0.8574 0.9222 0.6490 1\n O O28 1 0.9233 0.4693 0.5505 1\n O O29 1 0.0767 0.5307 0.0505 1\n O O30 1 0.7271 0.1126 0.7953 1\n O O31 1 0.2729 0.8874 0.2953 1\n O O32 1 0.3406 0.3673 0.2332 1\n O O33 1 0.6594 0.6327 0.7332 1\n O O34 1 0.8448 0.2322 0.0334 1\n O O35 1 0.1552 0.7678 0.5334 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Pr2P8O23\n_chemical_formula_sum \"Cs2 Pr2 P8 O23\"\n_cell_length_a 7.1736\n_cell_length_b 8.8178\n_cell_length_c 9.2268\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 99.4569\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.6702 0.1746 0.3321 1.0000\n Cs Cs2 1.0000 0.3298 0.8254 0.8321 1.0000\n Pr Pr1 1.0000 0.7984 0.6976 0.4956 1.0000\n Pr Pr2 1.0000 0.2016 0.3024 0.9956 1.0000\n P P1 1.0000 0.6455 0.5436 0.8692 1.0000\n P P2 1.0000 0.3545 0.4564 0.3692 1.0000\n P P3 1.0000 0.0602 0.3742 0.6041 1.0000\n P P4 1.0000 0.9398 0.6258 0.1041 1.0000\n P P5 1.0000 0.3065 0.7731 0.4230 1.0000\n P P6 1.0000 0.6935 0.2269 0.9230 1.0000\n P P7 1.0000 0.0838 0.9297 0.2216 1.0000\n P P8 1.0000 0.9162 0.0703 0.7216 1.0000\n O O1 1.0000 0.1523 0.4059 0.7469 1.0000\n O O2 1.0000 0.2097 0.3618 0.4797 1.0000\n O O3 1.0000 0.7903 0.6382 0.9797 1.0000\n O O4 1.0000 0.2750 0.6122 0.3388 1.0000\n O O5 1.0000 0.7250 0.3878 0.8388 1.0000\n O O6 1.0000 0.5399 0.4906 0.4428 1.0000\n O O7 1.0000 0.4601 0.5094 0.9428 1.0000\n O O8 1.0000 0.5074 0.8168 0.4667 1.0000\n O O9 1.0000 0.4926 0.1832 0.9667 1.0000\n O O10 1.0000 0.0451 0.8015 0.0980 1.0000\n O O11 1.0000 0.9549 0.1985 0.5980 1.0000\n O O12 1.0000 0.0746 0.0896 0.8269 1.0000\n O O13 1.0000 0.9254 0.9104 0.3269 1.0000\n O O14 1.0000 0.1426 0.0778 0.1490 1.0000\n O O15 1.0000 0.8574 0.9222 0.6490 1.0000\n O O16 1.0000 0.9233 0.4693 0.5505 1.0000\n O O17 1.0000 0.0767 0.5307 0.0505 1.0000\n O O18 1.0000 0.7271 0.1126 0.7953 1.0000\n O O19 1.0000 0.2729 0.8874 0.2953 1.0000\n O O20 1.0000 0.3406 0.3673 0.2332 1.0000\n O O21 1.0000 0.6594 0.6327 0.7332 1.0000\n O O22 1.0000 0.8448 0.2322 0.0334 1.0000\n O O23 1.0000 0.1552 0.7678 0.5334 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KTb3F10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1852\n_cell_length_b 8.1851\n_cell_length_c 8.1851\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTb3F10\n_chemical_formula_sum 'K2 Tb6 F20'\n_cell_volume 387.7626\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2500 0.2500 0.2500 1\n K K1 1 0.7500 0.7500 0.7500 1\n Tb Tb2 1 0.7601 0.7601 0.2399 1\n Tb Tb3 1 0.7601 0.2399 0.2399 1\n Tb Tb4 1 0.2399 0.7601 0.7601 1\n Tb Tb5 1 0.2399 0.7601 0.2399 1\n Tb Tb6 1 0.2399 0.2399 0.7601 1\n Tb Tb7 1 0.7601 0.2399 0.7601 1\n F F8 1 0.8878 0.8879 0.8879 1\n F F9 1 0.6634 0.1122 0.1122 1\n F F10 1 0.1122 0.1121 0.6636 1\n F F11 1 0.1122 0.6636 0.1121 1\n F F12 1 0.8878 0.8879 0.3364 1\n F F13 1 0.8878 0.3364 0.8879 1\n F F14 1 0.3366 0.8878 0.8878 1\n F F15 1 0.1122 0.1121 0.1121 1\n F F16 1 0.5000 0.1678 0.5000 1\n F F17 1 0.1680 0.4999 0.4999 1\n F F18 1 0.5000 0.1678 0.8321 1\n F F19 1 0.8320 0.5001 0.1679 1\n F F20 1 0.1680 0.4999 0.8321 1\n F F21 1 0.5000 0.5000 0.1679 1\n F F22 1 0.8320 0.1679 0.5001 1\n F F23 1 0.5000 0.8322 0.1679 1\n F F24 1 0.5000 0.5000 0.8321 1\n F F25 1 0.1680 0.8321 0.4999 1\n F F26 1 0.8320 0.5001 0.5001 1\n F F27 1 0.5000 0.8322 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural KTb6F20\n_chemical_formula_sum \"K1 Tb6 F20\"\n_cell_length_a 8.1852\n_cell_length_b 8.1851\n_cell_length_c 8.1851\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2500 0.2500 0.2500 1.0000\n Tb Tb1 1.0000 0.7601 0.7601 0.2399 1.0000\n Tb Tb2 1.0000 0.7601 0.2399 0.2399 1.0000\n Tb Tb3 1.0000 0.2399 0.7601 0.7601 1.0000\n Tb Tb4 1.0000 0.2399 0.7601 0.2399 1.0000\n Tb Tb5 1.0000 0.2399 0.2399 0.7601 1.0000\n Tb Tb6 1.0000 0.7601 0.2399 0.7601 1.0000\n F F1 1.0000 0.8878 0.8879 0.8879 1.0000\n F F2 1.0000 0.6634 0.1122 0.1122 1.0000\n F F3 1.0000 0.1122 0.1121 0.6636 1.0000\n F F4 1.0000 0.1122 0.6636 0.1121 1.0000\n F F5 1.0000 0.8878 0.8879 0.3364 1.0000\n F F6 1.0000 0.8878 0.3364 0.8879 1.0000\n F F7 1.0000 0.3366 0.8878 0.8878 1.0000\n F F8 1.0000 0.1122 0.1121 0.1121 1.0000\n F F9 1.0000 0.5000 0.1678 0.5000 1.0000\n F F10 1.0000 0.1680 0.4999 0.4999 1.0000\n F F11 1.0000 0.5000 0.1678 0.8321 1.0000\n F F12 1.0000 0.8320 0.5001 0.1679 1.0000\n F F13 1.0000 0.1680 0.4999 0.8321 1.0000\n F F14 1.0000 0.5000 0.5000 0.1679 1.0000\n F F15 1.0000 0.8320 0.1679 0.5001 1.0000\n F F16 1.0000 0.5000 0.8322 0.1679 1.0000\n F F17 1.0000 0.5000 0.5000 0.8321 1.0000\n F F18 1.0000 0.1680 0.8321 0.4999 1.0000\n F F19 1.0000 0.8320 0.5001 0.5001 1.0000\n F F20 1.0000 0.5000 0.8322 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tm3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0957\n_cell_length_b 12.1682\n_cell_length_c 12.1684\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9992\n_cell_angle_gamma 89.9994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm3Sb\n_chemical_formula_sum 'Tm24 Sb8'\n_cell_volume 902.5701\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.2667 0.4242 0.5356 1\n Tm Tm1 1 0.7667 0.4644 0.9242 1\n Tm Tm2 1 0.7667 0.0356 0.5758 1\n Tm Tm3 1 0.2667 0.0758 0.9644 1\n Tm Tm4 1 0.7333 0.5758 0.4644 1\n Tm Tm5 1 0.2333 0.5356 0.0758 1\n Tm Tm6 1 0.2333 0.9644 0.4242 1\n Tm Tm7 1 0.7333 0.9242 0.0356 1\n Tm Tm8 1 0.9628 0.3952 0.2812 1\n Tm Tm9 1 0.4628 0.7188 0.8952 1\n Tm Tm10 1 0.4628 0.7812 0.6048 1\n Tm Tm11 1 0.9628 0.1048 0.2188 1\n Tm Tm12 1 0.0372 0.6048 0.7188 1\n Tm Tm13 1 0.5372 0.2812 0.1048 1\n Tm Tm14 1 0.5372 0.2188 0.3952 1\n Tm Tm15 1 0.0372 0.8952 0.7812 1\n Tm Tm16 1 0.7876 0.1668 0.8587 1\n Tm Tm17 1 0.2876 0.1413 0.6668 1\n Tm Tm18 1 0.2876 0.3587 0.8332 1\n Tm Tm19 1 0.7876 0.3332 0.6413 1\n Tm Tm20 1 0.2124 0.8332 0.1413 1\n Tm Tm21 1 0.7124 0.8587 0.3332 1\n Tm Tm22 1 0.7124 0.6413 0.1668 1\n Tm Tm23 1 0.2124 0.6668 0.3587 1\n Sb Sb24 1 0.0407 0.2929 0.0505 1\n Sb Sb25 1 0.5407 0.9494 0.7929 1\n Sb Sb26 1 0.5407 0.5505 0.7071 1\n Sb Sb27 1 0.0407 0.2071 0.4494 1\n Sb Sb28 1 0.9593 0.7071 0.9495 1\n Sb Sb29 1 0.4593 0.0506 0.2071 1\n Sb Sb30 1 0.4593 0.4495 0.2929 1\n Sb Sb31 1 0.9593 0.7929 0.5506 1\n", + "output": "data_image0\n_chemical_formula_structural Tm23Sb8\n_chemical_formula_sum \"Tm23 Sb8\"\n_cell_length_a 6.0957\n_cell_length_b 12.1682\n_cell_length_c 12.1684\n_cell_angle_alpha 90.0003\n_cell_angle_beta 89.9992\n_cell_angle_gamma 89.9994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1.0000 0.2667 0.4242 0.5356 1.0000\n Tm Tm2 1.0000 0.7667 0.4644 0.9242 1.0000\n Tm Tm3 1.0000 0.7667 0.0356 0.5758 1.0000\n Tm Tm4 1.0000 0.2667 0.0758 0.9644 1.0000\n Tm Tm5 1.0000 0.7333 0.5758 0.4644 1.0000\n Tm Tm6 1.0000 0.2333 0.5356 0.0758 1.0000\n Tm Tm7 1.0000 0.2333 0.9644 0.4242 1.0000\n Tm Tm8 1.0000 0.7333 0.9242 0.0356 1.0000\n Tm Tm9 1.0000 0.9628 0.3952 0.2812 1.0000\n Tm Tm10 1.0000 0.4628 0.7188 0.8952 1.0000\n Tm Tm11 1.0000 0.4628 0.7812 0.6048 1.0000\n Tm Tm12 1.0000 0.9628 0.1048 0.2188 1.0000\n Tm Tm13 1.0000 0.0372 0.6048 0.7188 1.0000\n Tm Tm14 1.0000 0.5372 0.2812 0.1048 1.0000\n Tm Tm15 1.0000 0.5372 0.2188 0.3952 1.0000\n Tm Tm16 1.0000 0.0372 0.8952 0.7812 1.0000\n Tm Tm17 1.0000 0.2876 0.1413 0.6668 1.0000\n Tm Tm18 1.0000 0.2876 0.3587 0.8332 1.0000\n Tm Tm19 1.0000 0.7876 0.3332 0.6413 1.0000\n Tm Tm20 1.0000 0.2124 0.8332 0.1413 1.0000\n Tm Tm21 1.0000 0.7124 0.8587 0.3332 1.0000\n Tm Tm22 1.0000 0.7124 0.6413 0.1668 1.0000\n Tm Tm23 1.0000 0.2124 0.6668 0.3587 1.0000\n Sb Sb1 1.0000 0.0407 0.2929 0.0505 1.0000\n Sb Sb2 1.0000 0.5407 0.9494 0.7929 1.0000\n Sb Sb3 1.0000 0.5407 0.5505 0.7071 1.0000\n Sb Sb4 1.0000 0.0407 0.2071 0.4494 1.0000\n Sb Sb5 1.0000 0.9593 0.7071 0.9495 1.0000\n Sb Sb6 1.0000 0.4593 0.0506 0.2071 1.0000\n Sb Sb7 1.0000 0.4593 0.4495 0.2929 1.0000\n Sb Sb8 1.0000 0.9593 0.7929 0.5506 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrMgP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3907\n_cell_length_b 5.3731\n_cell_length_c 13.9455\n_cell_angle_alpha 68.0921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgP2O7\n_chemical_formula_sum 'Sr4 Mg4 P8 O28'\n_cell_volume 583.3164\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.1643 0.5097 0.7779 1\n Sr Sr1 1 0.6643 0.4903 0.7221 1\n Sr Sr2 1 0.8357 0.4903 0.2221 1\n Sr Sr3 1 0.3357 0.5097 0.2779 1\n Mg Mg4 1 0.3495 0.2148 0.6073 1\n Mg Mg5 1 0.1505 0.2148 0.1073 1\n Mg Mg6 1 0.6505 0.7852 0.3927 1\n Mg Mg7 1 0.8495 0.7852 0.8927 1\n P P8 1 0.9655 0.0758 0.6698 1\n P P9 1 0.2016 0.8326 0.9790 1\n P P10 1 0.5345 0.0758 0.1698 1\n P P11 1 0.0345 0.9242 0.3302 1\n P P12 1 0.7984 0.1674 0.0210 1\n P P13 1 0.2984 0.8326 0.4790 1\n P P14 1 0.7016 0.1674 0.5210 1\n P P15 1 0.4655 0.9242 0.8302 1\n O O16 1 0.0956 0.7695 0.9005 1\n O O17 1 0.5956 0.2305 0.5995 1\n O O18 1 0.9044 0.2305 0.0995 1\n O O19 1 0.4044 0.7695 0.4005 1\n O O20 1 0.1701 0.1155 0.9774 1\n O O21 1 0.6701 0.8845 0.5226 1\n O O22 1 0.8299 0.8845 0.0226 1\n O O23 1 0.3299 0.1155 0.4774 1\n O O24 1 0.1953 0.6060 0.0858 1\n O O25 1 0.6953 0.3940 0.4142 1\n O O26 1 0.8047 0.3940 0.9142 1\n O O27 1 0.3047 0.6060 0.5858 1\n O O28 1 0.3846 0.1895 0.7623 1\n O O29 1 0.8846 0.8105 0.7377 1\n O O30 1 0.6154 0.8105 0.2377 1\n O O31 1 0.1154 0.1895 0.2623 1\n O O32 1 0.1143 0.8242 0.4437 1\n O O33 1 0.6143 0.1758 0.0563 1\n O O34 1 0.8857 0.1758 0.5563 1\n O O35 1 0.3857 0.8242 0.9437 1\n O O36 1 0.8595 0.9756 0.3453 1\n O O37 1 0.3595 0.0244 0.1547 1\n O O38 1 0.1405 0.0244 0.6547 1\n O O39 1 0.6405 0.9756 0.8453 1\n O O40 1 0.0612 0.7067 0.2859 1\n O O41 1 0.5612 0.2933 0.2141 1\n O O42 1 0.9388 0.2933 0.7141 1\n O O43 1 0.4388 0.7067 0.7859 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3Mg4P8O28\n_chemical_formula_sum \"Sr3 Mg4 P8 O28\"\n_cell_length_a 8.3907\n_cell_length_b 5.3731\n_cell_length_c 13.9455\n_cell_angle_alpha 68.0921\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.6643 0.4903 0.7221 1.0000\n Sr Sr2 1.0000 0.8357 0.4903 0.2221 1.0000\n Sr Sr3 1.0000 0.3357 0.5097 0.2779 1.0000\n Mg Mg1 1.0000 0.3495 0.2148 0.6073 1.0000\n Mg Mg2 1.0000 0.1505 0.2148 0.1073 1.0000\n Mg Mg3 1.0000 0.6505 0.7852 0.3927 1.0000\n Mg Mg4 1.0000 0.8495 0.7852 0.8927 1.0000\n P P1 1.0000 0.9655 0.0758 0.6698 1.0000\n P P2 1.0000 0.2016 0.8326 0.9790 1.0000\n P P3 1.0000 0.5345 0.0758 0.1698 1.0000\n P P4 1.0000 0.0345 0.9242 0.3302 1.0000\n P P5 1.0000 0.7984 0.1674 0.0210 1.0000\n P P6 1.0000 0.2984 0.8326 0.4790 1.0000\n P P7 1.0000 0.7016 0.1674 0.5210 1.0000\n P P8 1.0000 0.4655 0.9242 0.8302 1.0000\n O O1 1.0000 0.0956 0.7695 0.9005 1.0000\n O O2 1.0000 0.5956 0.2305 0.5995 1.0000\n O O3 1.0000 0.9044 0.2305 0.0995 1.0000\n O O4 1.0000 0.4044 0.7695 0.4005 1.0000\n O O5 1.0000 0.1701 0.1155 0.9774 1.0000\n O O6 1.0000 0.6701 0.8845 0.5226 1.0000\n O O7 1.0000 0.8299 0.8845 0.0226 1.0000\n O O8 1.0000 0.3299 0.1155 0.4774 1.0000\n O O9 1.0000 0.1953 0.6060 0.0858 1.0000\n O O10 1.0000 0.6953 0.3940 0.4142 1.0000\n O O11 1.0000 0.8047 0.3940 0.9142 1.0000\n O O12 1.0000 0.3047 0.6060 0.5858 1.0000\n O O13 1.0000 0.3846 0.1895 0.7623 1.0000\n O O14 1.0000 0.8846 0.8105 0.7377 1.0000\n O O15 1.0000 0.6154 0.8105 0.2377 1.0000\n O O16 1.0000 0.1154 0.1895 0.2623 1.0000\n O O17 1.0000 0.1143 0.8242 0.4437 1.0000\n O O18 1.0000 0.6143 0.1758 0.0563 1.0000\n O O19 1.0000 0.8857 0.1758 0.5563 1.0000\n O O20 1.0000 0.3857 0.8242 0.9437 1.0000\n O O21 1.0000 0.8595 0.9756 0.3453 1.0000\n O O22 1.0000 0.3595 0.0244 0.1547 1.0000\n O O23 1.0000 0.1405 0.0244 0.6547 1.0000\n O O24 1.0000 0.6405 0.9756 0.8453 1.0000\n O O25 1.0000 0.0612 0.7067 0.2859 1.0000\n O O26 1.0000 0.5612 0.2933 0.2141 1.0000\n O O27 1.0000 0.9388 0.2933 0.7141 1.0000\n O O28 1.0000 0.4388 0.7067 0.7859 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TbMn2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6849\n_cell_length_b 7.2680\n_cell_length_c 8.4944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbMn2O5\n_chemical_formula_sum 'Tb4 Mn8 O20'\n_cell_volume 350.9676\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0000 0.3625 0.6714 1\n Tb Tb1 1 0.0000 0.6375 0.3286 1\n Tb Tb2 1 0.0000 0.8625 0.8286 1\n Tb Tb3 1 0.0000 0.1375 0.1714 1\n Mn Mn4 1 0.5000 0.0884 0.8495 1\n Mn Mn5 1 0.5000 0.9116 0.1505 1\n Mn Mn6 1 0.5000 0.5884 0.6505 1\n Mn Mn7 1 0.5000 0.4116 0.3495 1\n Mn Mn8 1 0.2545 0.5000 -0.0000 1\n Mn Mn9 1 0.7455 -0.0000 0.5000 1\n Mn Mn10 1 0.7455 0.5000 -0.0000 1\n Mn Mn11 1 0.2545 -0.0000 0.5000 1\n O O12 1 0.2445 0.8953 0.2936 1\n O O13 1 0.2445 0.1047 0.7064 1\n O O14 1 0.7555 0.3953 0.2064 1\n O O15 1 0.7555 0.6047 0.7936 1\n O O16 1 0.7555 0.1047 0.7064 1\n O O17 1 0.7555 0.8953 0.2936 1\n O O18 1 0.2445 0.6047 0.7936 1\n O O19 1 0.2445 0.3953 0.2064 1\n O O20 1 0.5000 0.3467 0.9339 1\n O O21 1 0.5000 0.6533 0.0661 1\n O O22 1 0.5000 0.8467 0.5661 1\n O O23 1 0.5000 0.1533 0.4339 1\n O O24 1 0.2724 -0.0000 -0.0000 1\n O O25 1 0.7276 0.5000 0.5000 1\n O O26 1 0.7276 -0.0000 -0.0000 1\n O O27 1 0.2724 0.5000 0.5000 1\n O O28 1 0.0000 0.1627 0.4444 1\n O O29 1 0.0000 0.8373 0.5556 1\n O O30 1 0.0000 0.6627 0.0556 1\n O O31 1 0.0000 0.3373 0.9444 1\n", + "output": "data_image0\n_chemical_formula_structural Tb4Mn7O20\n_chemical_formula_sum \"Tb4 Mn7 O20\"\n_cell_length_a 5.6849\n_cell_length_b 7.2680\n_cell_length_c 8.4944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0000 0.3625 0.6714 1.0000\n Tb Tb2 1.0000 0.0000 0.6375 0.3286 1.0000\n Tb Tb3 1.0000 0.0000 0.8625 0.8286 1.0000\n Tb Tb4 1.0000 0.0000 0.1375 0.1714 1.0000\n Mn Mn1 1.0000 0.5000 0.0884 0.8495 1.0000\n Mn Mn2 1.0000 0.5000 0.9116 0.1505 1.0000\n Mn Mn3 1.0000 0.5000 0.5884 0.6505 1.0000\n Mn Mn4 1.0000 0.5000 0.4116 0.3495 1.0000\n Mn Mn5 1.0000 0.2545 0.5000 0.0000 1.0000\n Mn Mn6 1.0000 0.7455 0.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.7455 0.5000 0.0000 1.0000\n O O1 1.0000 0.2445 0.8953 0.2936 1.0000\n O O2 1.0000 0.2445 0.1047 0.7064 1.0000\n O O3 1.0000 0.7555 0.3953 0.2064 1.0000\n O O4 1.0000 0.7555 0.6047 0.7936 1.0000\n O O5 1.0000 0.7555 0.1047 0.7064 1.0000\n O O6 1.0000 0.7555 0.8953 0.2936 1.0000\n O O7 1.0000 0.2445 0.6047 0.7936 1.0000\n O O8 1.0000 0.2445 0.3953 0.2064 1.0000\n O O9 1.0000 0.5000 0.3467 0.9339 1.0000\n O O10 1.0000 0.5000 0.6533 0.0661 1.0000\n O O11 1.0000 0.5000 0.8467 0.5661 1.0000\n O O12 1.0000 0.5000 0.1533 0.4339 1.0000\n O O13 1.0000 0.2724 0.0000 0.0000 1.0000\n O O14 1.0000 0.7276 0.5000 0.5000 1.0000\n O O15 1.0000 0.7276 0.0000 0.0000 1.0000\n O O16 1.0000 0.2724 0.5000 0.5000 1.0000\n O O17 1.0000 0.0000 0.1627 0.4444 1.0000\n O O18 1.0000 0.0000 0.8373 0.5556 1.0000\n O O19 1.0000 0.0000 0.6627 0.0556 1.0000\n O O20 1.0000 0.0000 0.3373 0.9444 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2MoS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0615\n_cell_length_b 9.7642\n_cell_length_c 12.5319\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MoS4\n_chemical_formula_sum 'Rb8 Mo4 S16'\n_cell_volume 864.0736\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7500 0.4618 0.3320 1\n Rb Rb1 1 0.2500 0.3457 0.1052 1\n Rb Rb2 1 0.7500 0.6543 0.8948 1\n Rb Rb3 1 0.2500 0.8457 0.3948 1\n Rb Rb4 1 0.2500 0.0382 0.8320 1\n Rb Rb5 1 0.7500 0.9618 0.1680 1\n Rb Rb6 1 0.7500 0.1543 0.6052 1\n Rb Rb7 1 0.2500 0.5382 0.6680 1\n Mo Mo8 1 0.7500 0.7456 0.5734 1\n Mo Mo9 1 0.2500 0.2544 0.4266 1\n Mo Mo10 1 0.7500 0.2456 0.9266 1\n Mo Mo11 1 0.2500 0.7544 0.0734 1\n S S12 1 0.5003 0.1606 0.3556 1\n S S13 1 0.9997 0.1606 0.3556 1\n S S14 1 0.4997 0.8394 0.6444 1\n S S15 1 0.5003 0.6606 0.1444 1\n S S16 1 0.2500 0.9755 0.1053 1\n S S17 1 0.7500 0.0245 0.8947 1\n S S18 1 0.2500 0.4755 0.3947 1\n S S19 1 0.7500 0.5245 0.6053 1\n S S20 1 0.2500 0.7132 0.9018 1\n S S21 1 0.7500 0.2868 0.0982 1\n S S22 1 0.2500 0.2132 0.5982 1\n S S23 1 0.0003 0.8394 0.6444 1\n S S24 1 0.9997 0.6606 0.1444 1\n S S25 1 0.4997 0.3394 0.8556 1\n S S26 1 0.7500 0.7868 0.4018 1\n S S27 1 0.0003 0.3394 0.8556 1\n", + "output": "data_image0\n_chemical_formula_structural Rb7Mo4S16\n_chemical_formula_sum \"Rb7 Mo4 S16\"\n_cell_length_a 7.0615\n_cell_length_b 9.7642\n_cell_length_c 12.5319\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7500 0.4618 0.3320 1.0000\n Rb Rb2 1.0000 0.2500 0.3457 0.1052 1.0000\n Rb Rb3 1.0000 0.7500 0.6543 0.8948 1.0000\n Rb Rb4 1.0000 0.2500 0.8457 0.3948 1.0000\n Rb Rb5 1.0000 0.2500 0.0382 0.8320 1.0000\n Rb Rb6 1.0000 0.7500 0.9618 0.1680 1.0000\n Rb Rb7 1.0000 0.7500 0.1543 0.6052 1.0000\n Mo Mo1 1.0000 0.7500 0.7456 0.5734 1.0000\n Mo Mo2 1.0000 0.2500 0.2544 0.4266 1.0000\n Mo Mo3 1.0000 0.7500 0.2456 0.9266 1.0000\n Mo Mo4 1.0000 0.2500 0.7544 0.0734 1.0000\n S S1 1.0000 0.5003 0.1606 0.3556 1.0000\n S S2 1.0000 0.9997 0.1606 0.3556 1.0000\n S S3 1.0000 0.4997 0.8394 0.6444 1.0000\n S S4 1.0000 0.5003 0.6606 0.1444 1.0000\n S S5 1.0000 0.2500 0.9755 0.1053 1.0000\n S S6 1.0000 0.7500 0.0245 0.8947 1.0000\n S S7 1.0000 0.2500 0.4755 0.3947 1.0000\n S S8 1.0000 0.7500 0.5245 0.6053 1.0000\n S S9 1.0000 0.2500 0.7132 0.9018 1.0000\n S S10 1.0000 0.7500 0.2868 0.0982 1.0000\n S S11 1.0000 0.2500 0.2132 0.5982 1.0000\n S S12 1.0000 0.0003 0.8394 0.6444 1.0000\n S S13 1.0000 0.9997 0.6606 0.1444 1.0000\n S S14 1.0000 0.4997 0.3394 0.8556 1.0000\n S S15 1.0000 0.7500 0.7868 0.4018 1.0000\n S S16 1.0000 0.0003 0.3394 0.8556 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3YRu2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9621\n_cell_length_b 5.9621\n_cell_length_c 14.6174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3YRu2O9\n_chemical_formula_sum 'Ba6 Y2 Ru4 O18'\n_cell_volume 449.9883\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3333 0.6667 0.5946 1\n Ba Ba1 1 0.6667 0.3333 0.0946 1\n Ba Ba2 1 0.6667 0.3333 0.4054 1\n Ba Ba3 1 0.3333 0.6667 0.9054 1\n Ba Ba4 1 0.0000 0.0000 0.7500 1\n Ba Ba5 1 0.0000 0.0000 0.2500 1\n Y Y6 1 0.0000 0.0000 0.0000 1\n Y Y7 1 0.0000 0.0000 0.5000 1\n Ru Ru8 1 0.6667 0.3333 0.6644 1\n Ru Ru9 1 0.3333 0.6667 0.1644 1\n Ru Ru10 1 0.6667 0.3333 0.8356 1\n Ru Ru11 1 0.3333 0.6667 0.3356 1\n O O12 1 0.1762 0.8238 0.0883 1\n O O13 1 0.1762 0.3525 0.0883 1\n O O14 1 0.6475 0.8238 0.0883 1\n O O15 1 0.3525 0.1762 0.5883 1\n O O16 1 0.8238 0.6475 0.9117 1\n O O17 1 0.8238 0.1762 0.5883 1\n O O18 1 0.8238 0.6475 0.5883 1\n O O19 1 0.1762 0.8238 0.4117 1\n O O20 1 0.6475 0.8238 0.4117 1\n O O21 1 0.3525 0.1762 0.9117 1\n O O22 1 0.8238 0.1762 0.9117 1\n O O23 1 0.1762 0.3525 0.4117 1\n O O24 1 0.4901 0.9802 0.2500 1\n O O25 1 0.5099 0.4901 0.7500 1\n O O26 1 0.9802 0.4901 0.7500 1\n O O27 1 0.0198 0.5099 0.2500 1\n O O28 1 0.4901 0.5099 0.2500 1\n O O29 1 0.5099 0.0198 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba5Y2Ru4O18\n_chemical_formula_sum \"Ba5 Y2 Ru4 O18\"\n_cell_length_a 5.9621\n_cell_length_b 5.9621\n_cell_length_c 14.6174\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3333 0.6667 0.5946 1.0000\n Ba Ba2 1.0000 0.6667 0.3333 0.4054 1.0000\n Ba Ba3 1.0000 0.3333 0.6667 0.9054 1.0000\n Ba Ba4 1.0000 0.0000 0.0000 0.7500 1.0000\n Ba Ba5 1.0000 0.0000 0.0000 0.2500 1.0000\n Y Y1 1.0000 0.0000 0.0000 0.0000 1.0000\n Y Y2 1.0000 0.0000 0.0000 0.5000 1.0000\n Ru Ru1 1.0000 0.6667 0.3333 0.6644 1.0000\n Ru Ru2 1.0000 0.3333 0.6667 0.1644 1.0000\n Ru Ru3 1.0000 0.6667 0.3333 0.8356 1.0000\n Ru Ru4 1.0000 0.3333 0.6667 0.3356 1.0000\n O O1 1.0000 0.1762 0.8238 0.0883 1.0000\n O O2 1.0000 0.1762 0.3525 0.0883 1.0000\n O O3 1.0000 0.6475 0.8238 0.0883 1.0000\n O O4 1.0000 0.3525 0.1762 0.5883 1.0000\n O O5 1.0000 0.8238 0.6475 0.9117 1.0000\n O O6 1.0000 0.8238 0.1762 0.5883 1.0000\n O O7 1.0000 0.8238 0.6475 0.5883 1.0000\n O O8 1.0000 0.1762 0.8238 0.4117 1.0000\n O O9 1.0000 0.6475 0.8238 0.4117 1.0000\n O O10 1.0000 0.3525 0.1762 0.9117 1.0000\n O O11 1.0000 0.8238 0.1762 0.9117 1.0000\n O O12 1.0000 0.1762 0.3525 0.4117 1.0000\n O O13 1.0000 0.4901 0.9802 0.2500 1.0000\n O O14 1.0000 0.5099 0.4901 0.7500 1.0000\n O O15 1.0000 0.9802 0.4901 0.7500 1.0000\n O O16 1.0000 0.0198 0.5099 0.2500 1.0000\n O O17 1.0000 0.4901 0.5099 0.2500 1.0000\n O O18 1.0000 0.5099 0.0198 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2Li(CuO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1709\n_cell_length_b 8.2486\n_cell_length_c 7.1278\n_cell_angle_alpha 72.8169\n_cell_angle_beta 59.2358\n_cell_angle_gamma 47.9473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Li(CuO2)3\n_chemical_formula_sum 'Ba4 Li2 Cu6 O12'\n_cell_volume 343.0894\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.7500 0.7500 1\n Ba Ba1 1 0.2500 0.2500 0.2500 1\n Ba Ba2 1 0.2302 0.7698 0.2302 1\n Ba Ba3 1 0.7698 0.2302 0.7698 1\n Li Li4 1 0.6658 0.6658 0.3342 1\n Li Li5 1 0.3342 0.3342 0.6658 1\n Cu Cu6 1 0.9959 0.3101 0.0041 1\n Cu Cu7 1 0.6899 0.0041 0.3101 1\n Cu Cu8 1 0.0041 0.6899 0.9959 1\n Cu Cu9 1 0.3101 0.9959 0.6899 1\n Cu Cu10 1 0.6791 0.3209 0.3209 1\n Cu Cu11 1 0.3209 0.6791 0.6791 1\n O O12 1 0.8972 0.2952 0.3227 1\n O O13 1 0.4848 0.3227 0.2952 1\n O O14 1 0.6773 0.5152 0.1028 1\n O O15 1 0.7048 0.1028 0.5152 1\n O O16 1 0.1028 0.7048 0.6773 1\n O O17 1 0.5152 0.6773 0.7048 1\n O O18 1 0.9216 0.6937 0.3063 1\n O O19 1 0.0784 0.3063 0.6937 1\n O O20 1 0.3227 0.4848 0.8972 1\n O O21 1 0.2952 0.8972 0.4848 1\n O O22 1 0.6937 0.9216 0.0784 1\n O O23 1 0.3063 0.0784 0.9216 1\n", + "output": "data_image0\n_chemical_formula_structural Ba3Li2Cu6O12\n_chemical_formula_sum \"Ba3 Li2 Cu6 O12\"\n_cell_length_a 9.1709\n_cell_length_b 8.2486\n_cell_length_c 7.1278\n_cell_angle_alpha 72.8169\n_cell_angle_beta 59.2358\n_cell_angle_gamma 47.9473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.7500 0.7500 1.0000\n Ba Ba2 1.0000 0.2302 0.7698 0.2302 1.0000\n Ba Ba3 1.0000 0.7698 0.2302 0.7698 1.0000\n Li Li1 1.0000 0.6658 0.6658 0.3342 1.0000\n Li Li2 1.0000 0.3342 0.3342 0.6658 1.0000\n Cu Cu1 1.0000 0.9959 0.3101 0.0041 1.0000\n Cu Cu2 1.0000 0.6899 0.0041 0.3101 1.0000\n Cu Cu3 1.0000 0.0041 0.6899 0.9959 1.0000\n Cu Cu4 1.0000 0.3101 0.9959 0.6899 1.0000\n Cu Cu5 1.0000 0.6791 0.3209 0.3209 1.0000\n Cu Cu6 1.0000 0.3209 0.6791 0.6791 1.0000\n O O1 1.0000 0.8972 0.2952 0.3227 1.0000\n O O2 1.0000 0.4848 0.3227 0.2952 1.0000\n O O3 1.0000 0.6773 0.5152 0.1028 1.0000\n O O4 1.0000 0.7048 0.1028 0.5152 1.0000\n O O5 1.0000 0.1028 0.7048 0.6773 1.0000\n O O6 1.0000 0.5152 0.6773 0.7048 1.0000\n O O7 1.0000 0.9216 0.6937 0.3063 1.0000\n O O8 1.0000 0.0784 0.3063 0.6937 1.0000\n O O9 1.0000 0.3227 0.4848 0.8972 1.0000\n O O10 1.0000 0.2952 0.8972 0.4848 1.0000\n O O11 1.0000 0.6937 0.9216 0.0784 1.0000\n O O12 1.0000 0.3063 0.0784 0.9216 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NiSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8934\n_cell_length_b 4.8934\n_cell_length_c 6.2812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6674\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSeO4\n_chemical_formula_sum 'Ni2 Se2 O8'\n_cell_volume 138.7849\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0000 -0.0000 -0.0000 1\n Ni Ni1 1 0.0000 -0.0000 0.5000 1\n Se Se2 1 0.3513 0.6487 0.7500 1\n Se Se3 1 0.6487 0.3513 0.2500 1\n O O4 1 0.2278 0.2752 0.7500 1\n O O5 1 0.7722 0.7248 0.2500 1\n O O6 1 0.2752 0.2278 0.2500 1\n O O7 1 0.7248 0.7722 0.7500 1\n O O8 1 0.2449 0.7551 0.9707 1\n O O9 1 0.7551 0.2449 0.4707 1\n O O10 1 0.2449 0.7551 0.5293 1\n O O11 1 0.7551 0.2449 0.0293 1\n", + "output": "data_image0\n_chemical_formula_structural Ni2Se2O7\n_chemical_formula_sum \"Ni2 Se2 O7\"\n_cell_length_a 4.8934\n_cell_length_b 4.8934\n_cell_length_c 6.2812\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6674\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.0000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.3513 0.6487 0.7500 1.0000\n Se Se2 1.0000 0.6487 0.3513 0.2500 1.0000\n O O1 1.0000 0.2278 0.2752 0.7500 1.0000\n O O2 1.0000 0.7722 0.7248 0.2500 1.0000\n O O3 1.0000 0.2752 0.2278 0.2500 1.0000\n O O4 1.0000 0.2449 0.7551 0.9707 1.0000\n O O5 1.0000 0.7551 0.2449 0.4707 1.0000\n O O6 1.0000 0.2449 0.7551 0.5293 1.0000\n O O7 1.0000 0.7551 0.2449 0.0293 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr3Cr2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4655\n_cell_length_b 7.4655\n_cell_length_c 7.4655\n_cell_angle_alpha 43.7062\n_cell_angle_beta 43.7062\n_cell_angle_gamma 43.7062\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Cr2O8\n_chemical_formula_sum 'Sr3 Cr2 O8'\n_cell_volume 180.3158\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7968 0.7968 0.7968 1\n Sr Sr1 1 0.2032 0.2032 0.2032 1\n Sr Sr2 1 -0.0000 -0.0000 -0.0000 1\n Cr Cr3 1 0.5939 0.5939 0.5939 1\n Cr Cr4 1 0.4061 0.4061 0.4061 1\n O O5 1 0.2691 0.2691 0.7673 1\n O O6 1 0.2691 0.7673 0.2691 1\n O O7 1 0.7673 0.2691 0.2691 1\n O O8 1 0.2327 0.7309 0.7309 1\n O O9 1 0.7309 0.7309 0.2327 1\n O O10 1 0.3227 0.3227 0.3228 1\n O O11 1 0.7309 0.2327 0.7309 1\n O O12 1 0.6772 0.6772 0.6772 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3Cr2O7\n_chemical_formula_sum \"Sr3 Cr2 O7\"\n_cell_length_a 7.4655\n_cell_length_b 7.4655\n_cell_length_c 7.4655\n_cell_angle_alpha 43.7062\n_cell_angle_beta 43.7062\n_cell_angle_gamma 43.7062\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7968 0.7968 0.7968 1.0000\n Sr Sr2 1.0000 0.2032 0.2032 0.2032 1.0000\n Sr Sr3 1.0000 1.0000 1.0000 1.0000 1.0000\n Cr Cr1 1.0000 0.5939 0.5939 0.5939 1.0000\n Cr Cr2 1.0000 0.4061 0.4061 0.4061 1.0000\n O O1 1.0000 0.2691 0.7673 0.2691 1.0000\n O O2 1.0000 0.7673 0.2691 0.2691 1.0000\n O O3 1.0000 0.2327 0.7309 0.7309 1.0000\n O O4 1.0000 0.7309 0.7309 0.2327 1.0000\n O O5 1.0000 0.3227 0.3227 0.3228 1.0000\n O O6 1.0000 0.7309 0.2327 0.7309 1.0000\n O O7 1.0000 0.6772 0.6772 0.6772 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr2MgWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6776\n_cell_length_b 5.6776\n_cell_length_c 5.6776\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr2 Mg1 W1 O6'\n_cell_volume 129.4102\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.7500 0.7500 1\n Sr Sr1 1 0.2500 0.2500 0.2500 1\n Mg Mg2 1 0.5000 0.5000 0.5000 1\n W W3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.2427 0.7573 0.2427 1\n O O5 1 0.2427 0.7573 0.7573 1\n O O6 1 0.7573 0.2427 0.2427 1\n O O7 1 0.7573 0.7573 0.2427 1\n O O8 1 0.7573 0.2427 0.7573 1\n O O9 1 0.2427 0.2427 0.7573 1\n", + "output": "data_image0\n_chemical_formula_structural SrMgWO6\n_chemical_formula_sum \"Sr1 Mg1 W1 O6\"\n_cell_length_a 5.6776\n_cell_length_b 5.6776\n_cell_length_c 5.6776\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2500 0.2500 0.2500 1.0000\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2427 0.7573 0.2427 1.0000\n O O2 1.0000 0.2427 0.7573 0.7573 1.0000\n O O3 1.0000 0.7573 0.2427 0.2427 1.0000\n O O4 1.0000 0.7573 0.7573 0.2427 1.0000\n O O5 1.0000 0.7573 0.2427 0.7573 1.0000\n O O6 1.0000 0.2427 0.2427 0.7573 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TlV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4032\n_cell_length_b 5.0162\n_cell_length_c 7.7994\n_cell_angle_alpha 82.0489\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlV3O8\n_chemical_formula_sum 'Tl2 V6 O16'\n_cell_volume 325.6037\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.0254 0.0616 1\n Tl Tl1 1 0.7500 0.9746 0.9384 1\n V V2 1 0.9462 0.4439 0.3150 1\n V V3 1 0.4462 0.5561 0.6850 1\n V V4 1 0.2500 0.0730 0.5745 1\n V V5 1 0.7500 0.9270 0.4255 1\n V V6 1 0.0538 0.5561 0.6850 1\n V V7 1 0.5538 0.4439 0.3150 1\n O O8 1 0.4004 0.8807 0.7309 1\n O O9 1 0.5996 0.1193 0.2691 1\n O O10 1 0.0996 0.8807 0.7309 1\n O O11 1 0.9346 0.4211 0.8344 1\n O O12 1 0.7500 0.1190 0.5751 1\n O O13 1 0.2500 0.8810 0.4249 1\n O O14 1 0.5875 0.6827 0.4943 1\n O O15 1 0.4125 0.3173 0.5057 1\n O O16 1 0.0875 0.3173 0.5057 1\n O O17 1 0.9125 0.6827 0.4943 1\n O O18 1 0.0654 0.5789 0.1656 1\n O O19 1 0.2500 0.4108 0.7564 1\n O O20 1 0.5654 0.4211 0.8344 1\n O O21 1 0.9004 0.1193 0.2691 1\n O O22 1 0.4346 0.5789 0.1656 1\n O O23 1 0.7500 0.5892 0.2436 1\n", + "output": "data_image0\n_chemical_formula_structural Tl2V5O16\n_chemical_formula_sum \"Tl2 V5 O16\"\n_cell_length_a 8.4032\n_cell_length_b 5.0162\n_cell_length_c 7.7994\n_cell_angle_alpha 82.0489\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.0254 0.0616 1.0000\n Tl Tl2 1.0000 0.7500 0.9746 0.9384 1.0000\n V V1 1.0000 0.9462 0.4439 0.3150 1.0000\n V V2 1.0000 0.4462 0.5561 0.6850 1.0000\n V V3 1.0000 0.2500 0.0730 0.5745 1.0000\n V V4 1.0000 0.0538 0.5561 0.6850 1.0000\n V V5 1.0000 0.5538 0.4439 0.3150 1.0000\n O O1 1.0000 0.4004 0.8807 0.7309 1.0000\n O O2 1.0000 0.5996 0.1193 0.2691 1.0000\n O O3 1.0000 0.0996 0.8807 0.7309 1.0000\n O O4 1.0000 0.9346 0.4211 0.8344 1.0000\n O O5 1.0000 0.7500 0.1190 0.5751 1.0000\n O O6 1.0000 0.2500 0.8810 0.4249 1.0000\n O O7 1.0000 0.5875 0.6827 0.4943 1.0000\n O O8 1.0000 0.4125 0.3173 0.5057 1.0000\n O O9 1.0000 0.0875 0.3173 0.5057 1.0000\n O O10 1.0000 0.9125 0.6827 0.4943 1.0000\n O O11 1.0000 0.0654 0.5789 0.1656 1.0000\n O O12 1.0000 0.2500 0.4108 0.7564 1.0000\n O O13 1.0000 0.5654 0.4211 0.8344 1.0000\n O O14 1.0000 0.9004 0.1193 0.2691 1.0000\n O O15 1.0000 0.4346 0.5789 0.1656 1.0000\n O O16 1.0000 0.7500 0.5892 0.2436 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr3Mn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8801\n_cell_length_b 3.8801\n_cell_length_c 10.5039\n_cell_angle_alpha 100.6434\n_cell_angle_beta 100.6434\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Mn2O7\n_chemical_formula_sum 'Sr3 Mn2 O7'\n_cell_volume 152.6446\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5000 0.5000 0.0000 1\n Sr Sr1 1 0.3170 0.3170 0.6341 1\n Sr Sr2 1 0.6830 0.6830 0.3659 1\n Mn Mn3 1 0.0973 0.0973 0.1946 1\n Mn Mn4 1 0.9027 0.9027 0.8054 1\n O O5 1 0.9042 0.4042 0.8085 1\n O O6 1 0.4042 0.9042 0.8085 1\n O O7 1 0.0958 0.5958 0.1915 1\n O O8 1 0.5958 0.0958 0.1915 1\n O O9 1 0.8074 0.8074 0.6148 1\n O O10 1 0.0000 0.0000 0.0000 1\n O O11 1 0.1926 0.1926 0.3852 1\n", + "output": "data_image0\n_chemical_formula_structural Sr3Mn2O6\n_chemical_formula_sum \"Sr3 Mn2 O6\"\n_cell_length_a 3.8801\n_cell_length_b 3.8801\n_cell_length_c 10.5039\n_cell_angle_alpha 100.6434\n_cell_angle_beta 100.6434\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sr Sr2 1.0000 0.3170 0.3170 0.6341 1.0000\n Sr Sr3 1.0000 0.6830 0.6830 0.3659 1.0000\n Mn Mn1 1.0000 0.0973 0.0973 0.1946 1.0000\n Mn Mn2 1.0000 0.9027 0.9027 0.8054 1.0000\n O O1 1.0000 0.9042 0.4042 0.8085 1.0000\n O O2 1.0000 0.4042 0.9042 0.8085 1.0000\n O O3 1.0000 0.0958 0.5958 0.1915 1.0000\n O O4 1.0000 0.5958 0.0958 0.1915 1.0000\n O O5 1.0000 0.8074 0.8074 0.6148 1.0000\n O O6 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3Co2SbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4260\n_cell_length_b 5.7233\n_cell_length_c 5.4162\n_cell_angle_alpha 99.5300\n_cell_angle_beta 119.7576\n_cell_angle_gamma 99.0166\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Co2SbO6\n_chemical_formula_sum 'Na3 Co2 Sb1 O6'\n_cell_volume 138.2830\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5008 0.5005 0.4994 1\n Na Na1 1 0.8260 0.4999 0.1740 1\n Na Na2 1 0.1731 0.4995 0.8268 1\n Co Co3 1 0.6651 0.0002 0.3331 1\n Co Co4 1 0.3338 0.9999 0.6664 1\n Sb Sb5 1 0.9995 0.9999 0.9993 1\n O O6 1 0.7552 0.2041 0.7537 1\n O O7 1 0.2478 0.7975 0.2474 1\n O O8 1 0.9305 0.7934 0.6151 1\n O O9 1 0.3833 0.2047 0.0678 1\n O O10 1 0.6169 0.7947 0.9321 1\n O O11 1 0.0679 0.2056 0.3848 1\n", + "output": "data_image0\n_chemical_formula_structural Na3CoSbO6\n_chemical_formula_sum \"Na3 Co1 Sb1 O6\"\n_cell_length_a 5.4260\n_cell_length_b 5.7233\n_cell_length_c 5.4162\n_cell_angle_alpha 99.5300\n_cell_angle_beta 119.7576\n_cell_angle_gamma 99.0166\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5008 0.5005 0.4994 1.0000\n Na Na2 1.0000 0.8261 0.4999 0.1740 1.0000\n Na Na3 1.0000 0.1731 0.4995 0.8268 1.0000\n Co Co1 1.0000 0.3338 0.9999 0.6664 1.0000\n Sb Sb1 1.0000 0.9995 0.9999 0.9993 1.0000\n O O1 1.0000 0.7552 0.2041 0.7537 1.0000\n O O2 1.0000 0.2478 0.7975 0.2474 1.0000\n O O3 1.0000 0.9305 0.7934 0.6151 1.0000\n O O4 1.0000 0.3833 0.2047 0.0678 1.0000\n O O5 1.0000 0.6169 0.7947 0.9321 1.0000\n O O6 1.0000 0.0679 0.2056 0.3848 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2LiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5382\n_cell_length_b 6.5382\n_cell_length_c 7.8755\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.7762\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2LiVO4\n_chemical_formula_sum 'Rb4 Li2 V2 O8'\n_cell_volume 269.6604\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3958 0.6042 0.5493 1\n Rb Rb1 1 0.6042 0.3958 0.0493 1\n Rb Rb2 1 0.0624 0.9376 0.4107 1\n Rb Rb3 1 0.9376 0.0624 0.9107 1\n Li Li4 1 0.2012 0.7988 0.8292 1\n Li Li5 1 0.7988 0.2012 0.3292 1\n V V6 1 0.6911 0.3089 0.6108 1\n V V7 1 0.3089 0.6911 0.1108 1\n O O8 1 0.1145 0.4064 0.2177 1\n O O9 1 0.8855 0.5936 0.7177 1\n O O10 1 0.3654 0.6346 0.9088 1\n O O11 1 0.6346 0.3654 0.4088 1\n O O12 1 0.5936 0.8855 0.2177 1\n O O13 1 0.4064 0.1145 0.7177 1\n O O14 1 0.8370 0.1630 0.5771 1\n O O15 1 0.1630 0.8370 0.0771 1\n", + "output": "data_image0\n_chemical_formula_structural Rb3Li2V2O8\n_chemical_formula_sum \"Rb3 Li2 V2 O8\"\n_cell_length_a 6.5382\n_cell_length_b 6.5382\n_cell_length_c 7.8755\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 126.7762\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3958 0.6042 0.5493 1.0000\n Rb Rb2 1.0000 0.6042 0.3958 0.0493 1.0000\n Rb Rb3 1.0000 0.9376 0.0624 0.9107 1.0000\n Li Li1 1.0000 0.2012 0.7988 0.8292 1.0000\n Li Li2 1.0000 0.7988 0.2012 0.3292 1.0000\n V V1 1.0000 0.6911 0.3089 0.6108 1.0000\n V V2 1.0000 0.3089 0.6911 0.1108 1.0000\n O O1 1.0000 0.1145 0.4064 0.2177 1.0000\n O O2 1.0000 0.8855 0.5936 0.7177 1.0000\n O O3 1.0000 0.3654 0.6346 0.9088 1.0000\n O O4 1.0000 0.6346 0.3654 0.4088 1.0000\n O O5 1.0000 0.5936 0.8855 0.2177 1.0000\n O O6 1.0000 0.4064 0.1145 0.7177 1.0000\n O O7 1.0000 0.8370 0.1630 0.5771 1.0000\n O O8 1.0000 0.1630 0.8370 0.0771 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2106\n_cell_length_b 6.2106\n_cell_length_c 6.2106\n_cell_angle_alpha 106.1543\n_cell_angle_beta 106.1543\n_cell_angle_gamma 116.3305\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVO4\n_chemical_formula_sum 'La2 V2 O8'\n_cell_volume 182.4062\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1250 0.8750 0.2500 1\n La La1 1 0.8750 0.1250 0.7500 1\n V V2 1 0.3750 0.6250 0.7500 1\n V V3 1 0.6250 0.3750 0.2500 1\n O O4 1 0.7923 0.7199 0.4277 1\n O O5 1 0.3646 0.7923 0.5723 1\n O O6 1 0.7199 0.7923 0.9277 1\n O O7 1 0.7923 0.3646 0.0723 1\n O O8 1 0.6354 0.2077 0.4277 1\n O O9 1 0.2077 0.2801 0.5723 1\n O O10 1 0.2077 0.6354 0.9277 1\n O O11 1 0.2801 0.2077 0.0723 1\n", + "output": "data_image0\n_chemical_formula_structural La2V2O7\n_chemical_formula_sum \"La2 V2 O7\"\n_cell_length_a 6.2106\n_cell_length_b 6.2106\n_cell_length_c 6.2106\n_cell_angle_alpha 106.1543\n_cell_angle_beta 106.1543\n_cell_angle_gamma 116.3305\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.1250 0.8750 0.2500 1.0000\n La La2 1.0000 0.8750 0.1250 0.7500 1.0000\n V V1 1.0000 0.3750 0.6250 0.7500 1.0000\n V V2 1.0000 0.6250 0.3750 0.2500 1.0000\n O O1 1.0000 0.7923 0.7199 0.4277 1.0000\n O O2 1.0000 0.3646 0.7923 0.5723 1.0000\n O O3 1.0000 0.7199 0.7923 0.9277 1.0000\n O O4 1.0000 0.7923 0.3646 0.0723 1.0000\n O O5 1.0000 0.6354 0.2077 0.4277 1.0000\n O O6 1.0000 0.2077 0.6354 0.9277 1.0000\n O O7 1.0000 0.2801 0.2077 0.0723 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2541\n_cell_length_b 5.2579\n_cell_length_c 6.7838\n_cell_angle_alpha 112.8175\n_cell_angle_beta 112.8016\n_cell_angle_gamma 89.9576\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWO4\n_chemical_formula_sum 'Ca2 W2 O8'\n_cell_volume 156.7562\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.8751 0.6251 0.2501 1\n Ca Ca1 1 0.1249 0.3749 0.7499 1\n W W2 1 0.3748 0.1248 0.2496 1\n W W3 1 0.6252 0.8752 0.7504 1\n O O4 1 0.5571 0.7199 0.9232 1\n O O5 1 0.8661 0.2032 0.9232 1\n O O6 1 0.4429 0.2801 0.0768 1\n O O7 1 0.1339 0.7968 0.0768 1\n O O8 1 0.2197 0.3655 0.4228 1\n O O9 1 0.7031 0.0573 0.4227 1\n O O10 1 0.7803 0.6345 0.5772 1\n O O11 1 0.2969 0.9427 0.5773 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2WO8\n_chemical_formula_sum \"Ca2 W1 O8\"\n_cell_length_a 5.2541\n_cell_length_b 5.2579\n_cell_length_c 6.7838\n_cell_angle_alpha 112.8175\n_cell_angle_beta 112.8016\n_cell_angle_gamma 89.9576\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.8751 0.6251 0.2501 1.0000\n Ca Ca2 1.0000 0.1249 0.3749 0.7499 1.0000\n W W1 1.0000 0.6252 0.8752 0.7504 1.0000\n O O1 1.0000 0.5571 0.7199 0.9232 1.0000\n O O2 1.0000 0.8661 0.2032 0.9232 1.0000\n O O3 1.0000 0.4429 0.2801 0.0768 1.0000\n O O4 1.0000 0.1339 0.7968 0.0768 1.0000\n O O5 1.0000 0.2197 0.3655 0.4228 1.0000\n O O6 1.0000 0.7031 0.0573 0.4227 1.0000\n O O7 1.0000 0.7803 0.6345 0.5772 1.0000\n O O8 1.0000 0.2969 0.9427 0.5773 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HoFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2564\n_cell_length_b 5.6006\n_cell_length_c 7.6068\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoFeO3\n_chemical_formula_sum 'Ho4 Fe4 O12'\n_cell_volume 223.9373\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0196 0.9282 0.7500 1\n Ho Ho1 1 0.5196 0.5718 0.2500 1\n Ho Ho2 1 0.4804 0.4282 0.7500 1\n Ho Ho3 1 0.9804 0.0718 0.2500 1\n Fe Fe4 1 0.0000 0.5000 0.5000 1\n Fe Fe5 1 0.5000 -0.0000 0.5000 1\n Fe Fe6 1 0.5000 -0.0000 0.0000 1\n Fe Fe7 1 0.0000 0.5000 0.0000 1\n O O8 1 0.6891 0.3076 0.4395 1\n O O9 1 0.1891 0.1924 0.5605 1\n O O10 1 0.8109 0.8076 0.0605 1\n O O11 1 0.3109 0.6924 0.9395 1\n O O12 1 0.3109 0.6924 0.5605 1\n O O13 1 0.8109 0.8076 0.4395 1\n O O14 1 0.1891 0.1924 0.9395 1\n O O15 1 0.6891 0.3076 0.0605 1\n O O16 1 0.1190 0.4561 0.2500 1\n O O17 1 0.6190 0.0439 0.7500 1\n O O18 1 0.3810 0.9561 0.2500 1\n O O19 1 0.8810 0.5439 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ho4Fe4O11\n_chemical_formula_sum \"Ho4 Fe4 O11\"\n_cell_length_a 5.2564\n_cell_length_b 5.6006\n_cell_length_c 7.6068\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.0196 0.9282 0.7500 1.0000\n Ho Ho2 1.0000 0.5196 0.5718 0.2500 1.0000\n Ho Ho3 1.0000 0.4804 0.4282 0.7500 1.0000\n Ho Ho4 1.0000 0.9804 0.0718 0.2500 1.0000\n Fe Fe1 1.0000 0.0000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.5000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe4 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6891 0.3076 0.4395 1.0000\n O O2 1.0000 0.1891 0.1924 0.5605 1.0000\n O O3 1.0000 0.8109 0.8076 0.0605 1.0000\n O O4 1.0000 0.3109 0.6924 0.9395 1.0000\n O O5 1.0000 0.3109 0.6924 0.5605 1.0000\n O O6 1.0000 0.8109 0.8076 0.4395 1.0000\n O O7 1.0000 0.1891 0.1924 0.9395 1.0000\n O O8 1.0000 0.6891 0.3076 0.0605 1.0000\n O O9 1.0000 0.1190 0.4561 0.2500 1.0000\n O O10 1.0000 0.3810 0.9561 0.2500 1.0000\n O O11 1.0000 0.8810 0.5439 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_U\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3810\n_cell_length_b 7.3810\n_cell_length_c 16.3206\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.1460\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U\n_chemical_formula_sum U16\n_cell_volume 886.8145\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.6312 0.3688 0.7500 1\n U U1 1 0.8688 0.1312 0.2500 1\n U U2 1 0.3688 0.6312 0.2500 1\n U U3 1 0.1312 0.8688 0.7500 1\n U U4 1 0.8814 0.1186 0.7500 1\n U U5 1 0.6186 0.3814 0.2500 1\n U U6 1 0.1186 0.8814 0.2500 1\n U U7 1 0.3814 0.6186 0.7500 1\n U U8 1 0.0050 0.4950 0.7646 1\n U U9 1 0.5050 0.9950 0.7354 1\n U U10 1 0.4950 0.0050 0.2646 1\n U U11 1 0.9950 0.5050 0.2354 1\n U U12 1 0.7567 0.7433 0.7381 1\n U U13 1 0.2567 0.2433 0.7619 1\n U U14 1 0.7433 0.7567 0.2381 1\n U U15 1 0.2433 0.2567 0.2619 1\n", + "output": "data_image0\n_chemical_formula_structural U15\n_chemical_formula_sum \"U15\"\n_cell_length_a 7.3810\n_cell_length_b 7.3810\n_cell_length_c 16.3206\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 94.1460\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.6312 0.3688 0.7500 1.0000\n U U2 1.0000 0.8688 0.1312 0.2500 1.0000\n U U3 1.0000 0.3688 0.6312 0.2500 1.0000\n U U4 1.0000 0.1312 0.8688 0.7500 1.0000\n U U5 1.0000 0.8814 0.1186 0.7500 1.0000\n U U6 1.0000 0.6186 0.3814 0.2500 1.0000\n U U7 1.0000 0.1186 0.8814 0.2500 1.0000\n U U8 1.0000 0.0051 0.4950 0.7646 1.0000\n U U9 1.0000 0.5050 0.9950 0.7354 1.0000\n U U10 1.0000 0.4950 0.0051 0.2646 1.0000\n U U11 1.0000 0.9949 0.5050 0.2354 1.0000\n U U12 1.0000 0.7567 0.7433 0.7381 1.0000\n U U13 1.0000 0.2567 0.2433 0.7619 1.0000\n U U14 1.0000 0.7433 0.7567 0.2381 1.0000\n U U15 1.0000 0.2433 0.2567 0.2619 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V2Pb3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6615\n_cell_length_b 5.6615\n_cell_length_c 7.4774\n_cell_angle_alpha 68.1220\n_cell_angle_beta 68.1220\n_cell_angle_gamma 67.4874\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Pb3O8\n_chemical_formula_sum 'V2 Pb3 O8'\n_cell_volume 197.9264\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5897 0.5971 0.2029 1\n V V1 1 0.4029 0.4103 0.7971 1\n Pb Pb2 1 0.1641 0.2812 0.3849 1\n Pb Pb3 1 0.7188 0.8359 0.6151 1\n Pb Pb4 1 0.9926 0.0074 -0.0000 1\n O O5 1 0.6764 0.7771 0.9594 1\n O O6 1 0.2229 0.3236 0.0406 1\n O O7 1 0.7561 0.6523 0.3284 1\n O O8 1 0.3477 0.2439 0.6716 1\n O O9 1 0.6601 0.2585 0.2355 1\n O O10 1 0.3020 0.7512 0.7051 1\n O O11 1 0.2488 0.6980 0.2949 1\n O O12 1 0.7415 0.3399 0.7645 1\n", + "output": "data_image0\n_chemical_formula_structural V2Pb3O7\n_chemical_formula_sum \"V2 Pb3 O7\"\n_cell_length_a 5.6615\n_cell_length_b 5.6615\n_cell_length_c 7.4774\n_cell_angle_alpha 68.1220\n_cell_angle_beta 68.1220\n_cell_angle_gamma 67.4874\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5897 0.5971 0.2029 1.0000\n V V2 1.0000 0.4029 0.4103 0.7971 1.0000\n Pb Pb1 1.0000 0.1641 0.2812 0.3849 1.0000\n Pb Pb2 1.0000 0.7188 0.8359 0.6151 1.0000\n Pb Pb3 1.0000 0.9926 0.0074 0.0000 1.0000\n O O1 1.0000 0.2229 0.3236 0.0406 1.0000\n O O2 1.0000 0.7561 0.6523 0.3284 1.0000\n O O3 1.0000 0.3477 0.2439 0.6716 1.0000\n O O4 1.0000 0.6601 0.2585 0.2355 1.0000\n O O5 1.0000 0.3020 0.7512 0.7051 1.0000\n O O6 1.0000 0.2488 0.6980 0.2949 1.0000\n O O7 1.0000 0.7415 0.3399 0.7645 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2MgAlF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2375\n_cell_length_b 7.2375\n_cell_length_c 7.2375\n_cell_angle_alpha 120.7152\n_cell_angle_beta 118.0730\n_cell_angle_gamma 91.0676\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MgAlF7\n_chemical_formula_sum 'Na4 Mg2 Al2 F14'\n_cell_volume 270.2973\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9729 0.4141 0.8870 1\n Na Na1 1 0.0271 0.9141 0.4412 1\n Na Na2 1 0.0000 0.9201 0.9201 1\n Na Na3 1 0.5000 0.4201 0.9201 1\n Mg Mg4 1 0.5019 0.9097 0.9116 1\n Mg Mg5 1 0.4981 0.4097 0.4078 1\n Al Al6 1 0.0000 0.4098 0.4098 1\n Al Al7 1 0.5000 0.9098 0.4098 1\n F F8 1 0.5437 0.2073 0.5251 1\n F F9 1 0.4563 0.9814 0.6636 1\n F F10 1 0.1822 0.7073 0.6636 1\n F F11 1 0.8178 0.4814 0.5251 1\n F F12 1 0.5405 0.8374 0.1549 1\n F F13 1 0.4595 0.6144 0.2969 1\n F F14 1 0.1825 0.3374 0.2969 1\n F F15 1 0.8175 0.1144 0.1549 1\n F F16 1 0.3874 0.1590 0.0464 1\n F F17 1 0.6126 0.6590 0.7715 1\n F F18 1 0.1335 0.3247 0.6306 1\n F F19 1 0.8665 0.4971 0.1912 1\n F F20 1 0.1941 0.8247 0.1912 1\n F F21 1 0.8059 0.9971 0.6306 1\n", + "output": "data_image0\n_chemical_formula_structural Na3Mg2Al2F14\n_chemical_formula_sum \"Na3 Mg2 Al2 F14\"\n_cell_length_a 7.2375\n_cell_length_b 7.2375\n_cell_length_c 7.2375\n_cell_angle_alpha 120.7152\n_cell_angle_beta 118.0730\n_cell_angle_gamma 91.0676\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0271 0.9141 0.4412 1.0000\n Na Na2 1.0000 0.0000 0.9201 0.9201 1.0000\n Na Na3 1.0000 0.5000 0.4201 0.9201 1.0000\n Mg Mg1 1.0000 0.5019 0.9097 0.9116 1.0000\n Mg Mg2 1.0000 0.4981 0.4097 0.4078 1.0000\n Al Al1 1.0000 1.0000 0.4098 0.4098 1.0000\n Al Al2 1.0000 0.5000 0.9098 0.4098 1.0000\n F F1 1.0000 0.5437 0.2073 0.5251 1.0000\n F F2 1.0000 0.4563 0.9814 0.6636 1.0000\n F F3 1.0000 0.1822 0.7073 0.6636 1.0000\n F F4 1.0000 0.8178 0.4814 0.5251 1.0000\n F F5 1.0000 0.5405 0.8374 0.1549 1.0000\n F F6 1.0000 0.4595 0.6144 0.2969 1.0000\n F F7 1.0000 0.1825 0.3374 0.2969 1.0000\n F F8 1.0000 0.8175 0.1144 0.1549 1.0000\n F F9 1.0000 0.3874 0.1590 0.0464 1.0000\n F F10 1.0000 0.6126 0.6590 0.7715 1.0000\n F F11 1.0000 0.1335 0.3247 0.6306 1.0000\n F F12 1.0000 0.8665 0.4971 0.1912 1.0000\n F F13 1.0000 0.1941 0.8247 0.1912 1.0000\n F F14 1.0000 0.8059 0.9971 0.6306 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_U2F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3075\n_cell_length_b 7.3072\n_cell_length_c 7.3113\n_cell_angle_alpha 109.4923\n_cell_angle_beta 109.4926\n_cell_angle_gamma 109.4382\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2F9\n_chemical_formula_sum 'U4 F18'\n_cell_volume 300.4938\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0003 0.0007 0.6248 1\n U U1 1 -0.0006 0.6243 -0.0006 1\n U U2 1 0.6246 -0.0005 -0.0000 1\n U U3 1 0.3757 0.3752 0.3747 1\n F F4 1 0.7731 -0.0022 0.7728 1\n F F5 1 0.2248 -0.0001 0.2272 1\n F F6 1 -0.0000 0.2270 0.2249 1\n F F7 1 0.0022 0.7753 0.7751 1\n F F8 1 0.6504 0.6504 0.4142 1\n F F9 1 0.3499 0.7638 -0.0001 1\n F F10 1 0.7640 0.3499 0.0001 1\n F F11 1 -0.0016 0.7639 0.3499 1\n F F12 1 0.5842 0.2347 0.2361 1\n F F13 1 0.2364 0.5860 0.2348 1\n F F14 1 0.7653 0.0012 0.3497 1\n F F15 1 0.3510 0.0020 0.7654 1\n F F16 1 -0.0017 0.3476 0.7635 1\n F F17 1 0.4143 0.6491 0.6507 1\n F F18 1 0.6519 0.4157 0.6506 1\n F F19 1 0.2359 0.2359 0.5862 1\n F F20 1 0.2269 0.2271 -0.0003 1\n F F21 1 0.7730 0.7730 0.0002 1\n", + "output": "data_image0\n_chemical_formula_structural U4F17\n_chemical_formula_sum \"U4 F17\"\n_cell_length_a 7.3075\n_cell_length_b 7.3072\n_cell_length_c 7.3113\n_cell_angle_alpha 109.4923\n_cell_angle_beta 109.4926\n_cell_angle_gamma 109.4382\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0003 0.0007 0.6248 1.0000\n U U2 1.0000 0.9994 0.6243 0.9994 1.0000\n U U3 1.0000 0.6246 0.9995 1.0000 1.0000\n U U4 1.0000 0.3757 0.3752 0.3747 1.0000\n F F1 1.0000 0.7731 0.9978 0.7728 1.0000\n F F2 1.0000 0.2248 0.9999 0.2272 1.0000\n F F3 1.0000 1.0000 0.2270 0.2249 1.0000\n F F4 1.0000 0.0022 0.7753 0.7751 1.0000\n F F5 1.0000 0.6504 0.6504 0.4142 1.0000\n F F6 1.0000 0.3499 0.7638 0.9999 1.0000\n F F7 1.0000 0.7640 0.3499 0.0001 1.0000\n F F8 1.0000 0.9984 0.7639 0.3499 1.0000\n F F9 1.0000 0.5842 0.2347 0.2361 1.0000\n F F10 1.0000 0.2364 0.5860 0.2348 1.0000\n F F11 1.0000 0.3510 0.0020 0.7654 1.0000\n F F12 1.0000 0.9983 0.3476 0.7635 1.0000\n F F13 1.0000 0.4143 0.6491 0.6507 1.0000\n F F14 1.0000 0.6519 0.4157 0.6506 1.0000\n F F15 1.0000 0.2359 0.2359 0.5862 1.0000\n F F16 1.0000 0.2269 0.2271 0.9997 1.0000\n F F17 1.0000 0.7730 0.7730 0.0002 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5077\n_cell_length_b 6.5292\n_cell_length_c 3.8329\n_cell_angle_alpha 88.6635\n_cell_angle_beta 91.1656\n_cell_angle_gamma 119.8794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La(HO)3\n_chemical_formula_sum 'La2 H6 O6'\n_cell_volume 141.1659\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3391 0.6631 0.2153 1\n La La1 1 0.6731 0.3281 0.7144 1\n H H2 1 0.8686 0.7157 0.1677 1\n H H3 1 0.8652 0.1276 0.2237 1\n H H4 1 0.2810 0.1387 0.2333 1\n H H5 1 0.1431 0.2747 0.7501 1\n H H6 1 0.1468 0.8628 0.6918 1\n H H7 1 0.7311 0.8524 0.6850 1\n O O8 1 0.9243 0.6059 0.2202 1\n O O9 1 0.6979 0.0763 0.2258 1\n O O10 1 0.3957 0.3046 0.2057 1\n O O11 1 0.0884 0.3868 0.7147 1\n O O12 1 0.3141 0.9150 0.7087 1\n O O13 1 0.6179 0.6877 0.7286 1\n", + "output": "data_image0\n_chemical_formula_structural LaH6O6\n_chemical_formula_sum \"La1 H6 O6\"\n_cell_length_a 6.5077\n_cell_length_b 6.5292\n_cell_length_c 3.8329\n_cell_angle_alpha 88.6635\n_cell_angle_beta 91.1656\n_cell_angle_gamma 119.8794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3391 0.6631 0.2153 1.0000\n H H1 1.0000 0.8686 0.7157 0.1677 1.0000\n H H2 1.0000 0.8652 0.1276 0.2237 1.0000\n H H3 1.0000 0.2810 0.1387 0.2333 1.0000\n H H4 1.0000 0.1431 0.2747 0.7501 1.0000\n H H5 1.0000 0.1468 0.8628 0.6918 1.0000\n H H6 1.0000 0.7311 0.8524 0.6850 1.0000\n O O1 1.0000 0.9243 0.6059 0.2202 1.0000\n O O2 1.0000 0.6979 0.0763 0.2258 1.0000\n O O3 1.0000 0.3957 0.3046 0.2057 1.0000\n O O4 1.0000 0.0884 0.3868 0.7147 1.0000\n O O5 1.0000 0.3141 0.9150 0.7087 1.0000\n O O6 1.0000 0.6179 0.6877 0.7286 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NiSeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9412\n_cell_length_b 5.8723\n_cell_length_c 7.4979\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSeO3\n_chemical_formula_sum 'Ni4 Se4 O12'\n_cell_volume 217.5614\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5000 -0.0000 0.0000 1\n Ni Ni1 1 1.0000 0.5000 0.0000 1\n Ni Ni2 1 1.0000 0.5000 0.5000 1\n Ni Ni3 1 0.5000 -0.0000 0.5000 1\n Se Se4 1 0.9802 0.0181 0.2500 1\n Se Se5 1 0.4802 0.4819 0.7500 1\n Se Se6 1 0.5198 0.5181 0.2500 1\n Se Se7 1 0.0198 0.9819 0.7500 1\n O O8 1 0.8607 0.1827 0.4261 1\n O O9 1 0.3607 0.3173 0.5739 1\n O O10 1 0.6393 0.6827 0.0739 1\n O O11 1 0.1393 0.8173 0.9261 1\n O O12 1 0.1393 0.8173 0.5739 1\n O O13 1 0.6393 0.6827 0.4261 1\n O O14 1 0.3607 0.3173 0.9261 1\n O O15 1 0.8607 0.1827 0.0739 1\n O O16 1 0.3253 0.0705 0.2500 1\n O O17 1 0.8253 0.4295 0.7500 1\n O O18 1 0.6747 0.9295 0.7500 1\n O O19 1 0.1747 0.5705 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ni4Se4O11\n_chemical_formula_sum \"Ni4 Se4 O11\"\n_cell_length_a 4.9412\n_cell_length_b 5.8723\n_cell_length_c 7.4979\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.5000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 1.0000 0.5000 0.5000 1.0000\n Ni Ni4 1.0000 0.5000 0.0000 0.5000 1.0000\n Se Se1 1.0000 0.9802 0.0181 0.2500 1.0000\n Se Se2 1.0000 0.4802 0.4819 0.7500 1.0000\n Se Se3 1.0000 0.5198 0.5181 0.2500 1.0000\n Se Se4 1.0000 0.0198 0.9819 0.7500 1.0000\n O O1 1.0000 0.8607 0.1827 0.4261 1.0000\n O O2 1.0000 0.6393 0.6827 0.0739 1.0000\n O O3 1.0000 0.1393 0.8173 0.9261 1.0000\n O O4 1.0000 0.1393 0.8173 0.5739 1.0000\n O O5 1.0000 0.6393 0.6827 0.4261 1.0000\n O O6 1.0000 0.3607 0.3173 0.9261 1.0000\n O O7 1.0000 0.8607 0.1827 0.0739 1.0000\n O O8 1.0000 0.3253 0.0705 0.2500 1.0000\n O O9 1.0000 0.8253 0.4295 0.7500 1.0000\n O O10 1.0000 0.6747 0.9295 0.7500 1.0000\n O O11 1.0000 0.1747 0.5705 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sc2FeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4291\n_cell_length_b 7.4291\n_cell_length_c 7.4291\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2FeS4\n_chemical_formula_sum 'Sc4 Fe2 S8'\n_cell_volume 289.9323\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.1250 0.1250 0.1250 1\n Sc Sc1 1 0.6250 0.1250 0.1250 1\n Sc Sc2 1 0.1250 0.1250 0.6250 1\n Sc Sc3 1 0.1250 0.6250 0.1250 1\n Fe Fe4 1 0.7500 0.7500 0.7500 1\n Fe Fe5 1 0.5000 0.5000 0.5000 1\n S S6 1 0.8785 0.3644 0.8785 1\n S S7 1 0.3715 0.3715 0.8856 1\n S S8 1 0.3715 0.3715 0.3715 1\n S S9 1 0.8856 0.3715 0.3715 1\n S S10 1 0.8785 0.8785 0.8785 1\n S S11 1 0.3644 0.8785 0.8785 1\n S S12 1 0.3715 0.8856 0.3715 1\n S S13 1 0.8785 0.8785 0.3644 1\n", + "output": "data_image0\n_chemical_formula_structural Sc3Fe2S8\n_chemical_formula_sum \"Sc3 Fe2 S8\"\n_cell_length_a 7.4291\n_cell_length_b 7.4291\n_cell_length_c 7.4291\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.1250 0.1250 0.1250 1.0000\n Sc Sc2 1.0000 0.1250 0.1250 0.6250 1.0000\n Sc Sc3 1.0000 0.1250 0.6250 0.1250 1.0000\n Fe Fe1 1.0000 0.7500 0.7500 0.7500 1.0000\n Fe Fe2 1.0000 0.5000 0.5000 0.5000 1.0000\n S S1 1.0000 0.8785 0.3644 0.8785 1.0000\n S S2 1.0000 0.3715 0.3715 0.8856 1.0000\n S S3 1.0000 0.3715 0.3715 0.3715 1.0000\n S S4 1.0000 0.8856 0.3715 0.3715 1.0000\n S S5 1.0000 0.8785 0.8785 0.8785 1.0000\n S S6 1.0000 0.3644 0.8785 0.8785 1.0000\n S S7 1.0000 0.3715 0.8856 0.3715 1.0000\n S S8 1.0000 0.8785 0.8785 0.3644 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ErAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7867\n_cell_length_b 3.8195\n_cell_length_c 16.8073\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAsS\n_chemical_formula_sum 'Er4 As4 S4'\n_cell_volume 243.0878\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.2500 0.2333 0.8540 1\n Er Er1 1 0.2500 0.2667 0.3540 1\n Er Er2 1 0.7500 0.7667 0.1460 1\n Er Er3 1 0.7500 0.7333 0.6460 1\n As As4 1 0.7500 0.2157 0.5019 1\n As As5 1 0.7500 0.2843 0.0019 1\n As As6 1 0.2500 0.7843 0.4981 1\n As As7 1 0.2500 0.7157 0.9981 1\n S S8 1 0.2500 0.2367 0.6872 1\n S S9 1 0.2500 0.2633 0.1872 1\n S S10 1 0.7500 0.7633 0.3128 1\n S S11 1 0.7500 0.7367 0.8128 1\n", + "output": "data_image0\n_chemical_formula_structural Er4As3S4\n_chemical_formula_sum \"Er4 As3 S4\"\n_cell_length_a 3.7867\n_cell_length_b 3.8195\n_cell_length_c 16.8073\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.2500 0.2333 0.8540 1.0000\n Er Er2 1.0000 0.2500 0.2667 0.3540 1.0000\n Er Er3 1.0000 0.7500 0.7667 0.1460 1.0000\n Er Er4 1.0000 0.7500 0.7333 0.6460 1.0000\n As As1 1.0000 0.7500 0.2157 0.5019 1.0000\n As As2 1.0000 0.7500 0.2843 0.0019 1.0000\n As As3 1.0000 0.2500 0.7157 0.9981 1.0000\n S S1 1.0000 0.2500 0.2367 0.6872 1.0000\n S S2 1.0000 0.2500 0.2633 0.1872 1.0000\n S S3 1.0000 0.7500 0.7633 0.3128 1.0000\n S S4 1.0000 0.7500 0.7367 0.8128 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_PbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0474\n_cell_length_b 5.4931\n_cell_length_c 5.9546\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb4 O8'\n_cell_volume 165.0967\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.5000 0.7500 0.8213 1\n Pb Pb1 1 -0.0000 0.2500 0.6787 1\n Pb Pb2 1 0.5000 0.2500 0.1787 1\n Pb Pb3 1 -0.0000 0.7500 0.3213 1\n O O4 1 0.2669 0.4278 0.9045 1\n O O5 1 0.7669 0.5722 0.5955 1\n O O6 1 0.2331 0.9278 0.5955 1\n O O7 1 0.7331 0.0722 0.9045 1\n O O8 1 0.2669 0.9278 0.0955 1\n O O9 1 0.7669 0.0722 0.4045 1\n O O10 1 0.2331 0.4278 0.4045 1\n O O11 1 0.7331 0.5722 0.0955 1\n", + "output": "data_image0\n_chemical_formula_structural Pb4O7\n_chemical_formula_sum \"Pb4 O7\"\n_cell_length_a 5.0474\n_cell_length_b 5.4931\n_cell_length_c 5.9546\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.5000 0.7500 0.8213 1.0000\n Pb Pb2 1.0000 0.0000 0.2500 0.6787 1.0000\n Pb Pb3 1.0000 0.5000 0.2500 0.1787 1.0000\n Pb Pb4 1.0000 0.0000 0.7500 0.3213 1.0000\n O O1 1.0000 0.2669 0.4278 0.9045 1.0000\n O O2 1.0000 0.7669 0.5722 0.5955 1.0000\n O O3 1.0000 0.2331 0.9278 0.5955 1.0000\n O O4 1.0000 0.7331 0.0722 0.9045 1.0000\n O O5 1.0000 0.2669 0.9278 0.0955 1.0000\n O O6 1.0000 0.7669 0.0722 0.4045 1.0000\n O O7 1.0000 0.7331 0.5722 0.0955 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RhF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0144\n_cell_length_b 5.0144\n_cell_length_c 7.3199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhF3\n_chemical_formula_sum 'Rh3 F9'\n_cell_volume 159.3938\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.6667 0.3333 0.3394 1\n Rh Rh1 1 0.3333 0.6667 0.6606 1\n Rh Rh2 1 0.0000 0.0000 0.0000 1\n F F3 1 0.6662 0.9642 0.8218 1\n F F4 1 0.0358 0.7019 0.8218 1\n F F5 1 0.2981 0.3338 0.8218 1\n F F6 1 0.6531 0.6531 0.5000 1\n F F7 1 0.3469 0.0000 0.5000 1\n F F8 1 0.0000 0.3469 0.5000 1\n F F9 1 0.9642 0.6662 0.1782 1\n F F10 1 0.3338 0.2981 0.1782 1\n F F11 1 0.7019 0.0358 0.1782 1\n", + "output": "data_image0\n_chemical_formula_structural Rh3F8\n_chemical_formula_sum \"Rh3 F8\"\n_cell_length_a 5.0144\n_cell_length_b 5.0144\n_cell_length_c 7.3199\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1.0000 0.6667 0.3333 0.3394 1.0000\n Rh Rh2 1.0000 0.3333 0.6667 0.6606 1.0000\n Rh Rh3 1.0000 0.0000 0.0000 0.0000 1.0000\n F F1 1.0000 0.6662 0.9642 0.8218 1.0000\n F F2 1.0000 0.0358 0.7019 0.8218 1.0000\n F F3 1.0000 0.2981 0.3338 0.8218 1.0000\n F F4 1.0000 0.3469 0.0000 0.5000 1.0000\n F F5 1.0000 0.0000 0.3469 0.5000 1.0000\n F F6 1.0000 0.9642 0.6662 0.1782 1.0000\n F F7 1.0000 0.3338 0.2981 0.1782 1.0000\n F F8 1.0000 0.7019 0.0358 0.1782 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_U2Ga8Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3010\n_cell_length_b 4.3010\n_cell_length_c 11.0220\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2Ga8Ru\n_chemical_formula_sum 'U2 Ga8 Ru1'\n_cell_volume 203.8910\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0000 0.0000 0.6911 1\n U U1 1 0.0000 0.0000 0.3089 1\n Ga Ga2 1 0.0000 0.5000 0.5000 1\n Ga Ga3 1 0.5000 0.0000 0.5000 1\n Ga Ga4 1 0.5000 0.5000 0.6910 1\n Ga Ga5 1 0.5000 0.5000 0.3090 1\n Ga Ga6 1 0.0000 0.5000 0.8767 1\n Ga Ga7 1 0.5000 0.0000 0.8767 1\n Ga Ga8 1 0.0000 0.5000 0.1233 1\n Ga Ga9 1 0.5000 0.0000 0.1233 1\n Ru Ru10 1 0.0000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural UGa8Ru\n_chemical_formula_sum \"U1 Ga8 Ru1\"\n_cell_length_a 4.3010\n_cell_length_b 4.3010\n_cell_length_c 11.0220\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0000 0.0000 0.3089 1.0000\n Ga Ga1 1.0000 0.0000 0.5000 0.5000 1.0000\n Ga Ga2 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga3 1.0000 0.5000 0.5000 0.6910 1.0000\n Ga Ga4 1.0000 0.5000 0.5000 0.3090 1.0000\n Ga Ga5 1.0000 0.0000 0.5000 0.8767 1.0000\n Ga Ga6 1.0000 0.5000 0.0000 0.8767 1.0000\n Ga Ga7 1.0000 0.0000 0.5000 0.1233 1.0000\n Ga Ga8 1.0000 0.5000 0.0000 0.1233 1.0000\n Ru Ru1 1.0000 0.0000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7701\n_cell_length_b 7.7701\n_cell_length_c 14.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm5Ga3\n_chemical_formula_sum 'Sm20 Ga12'\n_cell_volume 869.8398\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0926 0.5643 0.8964 1\n Sm Sm1 1 0.5926 0.4357 0.6036 1\n Sm Sm2 1 0.5643 0.4074 0.8964 1\n Sm Sm3 1 0.9357 0.0926 0.8964 1\n Sm Sm4 1 0.2500 0.2500 0.2206 1\n Sm Sm5 1 0.7500 0.7500 0.2794 1\n Sm Sm6 1 0.7500 0.7500 0.7794 1\n Sm Sm7 1 0.2500 0.2500 0.7206 1\n Sm Sm8 1 0.4074 0.9357 0.8964 1\n Sm Sm9 1 0.0643 0.5926 0.6036 1\n Sm Sm10 1 0.4357 0.9074 0.6036 1\n Sm Sm11 1 0.9074 0.0643 0.6036 1\n Sm Sm12 1 0.0643 0.9074 0.1036 1\n Sm Sm13 1 0.4357 0.5926 0.1036 1\n Sm Sm14 1 0.4074 0.5643 0.3964 1\n Sm Sm15 1 0.9074 0.4357 0.1036 1\n Sm Sm16 1 0.5926 0.0643 0.1036 1\n Sm Sm17 1 0.9357 0.4074 0.3964 1\n Sm Sm18 1 0.5643 0.0926 0.3964 1\n Sm Sm19 1 0.0926 0.9357 0.3964 1\n Ga Ga20 1 0.6307 0.1307 0.7500 1\n Ga Ga21 1 0.3693 0.6307 0.7500 1\n Ga Ga22 1 0.1307 0.8693 0.7500 1\n Ga Ga23 1 0.8693 0.3693 0.7500 1\n Ga Ga24 1 0.3693 0.8693 0.2500 1\n Ga Ga25 1 0.6307 0.3693 0.2500 1\n Ga Ga26 1 0.8693 0.1307 0.2500 1\n Ga Ga27 1 0.1307 0.6307 0.2500 1\n Ga Ga28 1 0.7500 0.7500 0.9937 1\n Ga Ga29 1 0.2500 0.2500 0.5063 1\n Ga Ga30 1 0.2500 0.2500 0.0063 1\n Ga Ga31 1 0.7500 0.7500 0.4937 1\n", + "output": "data_image0\n_chemical_formula_structural Sm19Ga12\n_chemical_formula_sum \"Sm19 Ga12\"\n_cell_length_a 7.7701\n_cell_length_b 7.7701\n_cell_length_c 14.4076\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0926 0.5643 0.8964 1.0000\n Sm Sm2 1.0000 0.5926 0.4357 0.6036 1.0000\n Sm Sm3 1.0000 0.5643 0.4074 0.8964 1.0000\n Sm Sm4 1.0000 0.2500 0.2500 0.2206 1.0000\n Sm Sm5 1.0000 0.7500 0.7500 0.2794 1.0000\n Sm Sm6 1.0000 0.7500 0.7500 0.7794 1.0000\n Sm Sm7 1.0000 0.2500 0.2500 0.7206 1.0000\n Sm Sm8 1.0000 0.4074 0.9357 0.8964 1.0000\n Sm Sm9 1.0000 0.0643 0.5926 0.6036 1.0000\n Sm Sm10 1.0000 0.4357 0.9074 0.6036 1.0000\n Sm Sm11 1.0000 0.9074 0.0643 0.6036 1.0000\n Sm Sm12 1.0000 0.0643 0.9074 0.1036 1.0000\n Sm Sm13 1.0000 0.4357 0.5926 0.1036 1.0000\n Sm Sm14 1.0000 0.4074 0.5643 0.3964 1.0000\n Sm Sm15 1.0000 0.9074 0.4357 0.1036 1.0000\n Sm Sm16 1.0000 0.5926 0.0643 0.1036 1.0000\n Sm Sm17 1.0000 0.9357 0.4074 0.3964 1.0000\n Sm Sm18 1.0000 0.5643 0.0926 0.3964 1.0000\n Sm Sm19 1.0000 0.0926 0.9357 0.3964 1.0000\n Ga Ga1 1.0000 0.6307 0.1307 0.7500 1.0000\n Ga Ga2 1.0000 0.3693 0.6307 0.7500 1.0000\n Ga Ga3 1.0000 0.1307 0.8693 0.7500 1.0000\n Ga Ga4 1.0000 0.8693 0.3693 0.7500 1.0000\n Ga Ga5 1.0000 0.3693 0.8693 0.2500 1.0000\n Ga Ga6 1.0000 0.6307 0.3693 0.2500 1.0000\n Ga Ga7 1.0000 0.8693 0.1307 0.2500 1.0000\n Ga Ga8 1.0000 0.1307 0.6307 0.2500 1.0000\n Ga Ga9 1.0000 0.7500 0.7500 0.9937 1.0000\n Ga Ga10 1.0000 0.2500 0.2500 0.5063 1.0000\n Ga Ga11 1.0000 0.2500 0.2500 0.0063 1.0000\n Ga Ga12 1.0000 0.7500 0.7500 0.4937 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ta5P3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4176\n_cell_length_b 11.5528\n_cell_length_c 25.5294\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5P3\n_chemical_formula_sum 'Ta40 P24'\n_cell_volume 1007.9660\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2500 0.8785 0.7246 1\n Ta Ta1 1 0.7500 0.4436 0.6526 1\n Ta Ta2 1 0.7500 0.0564 0.1526 1\n Ta Ta3 1 0.2500 0.9436 0.8474 1\n Ta Ta4 1 0.2500 0.6911 0.4551 1\n Ta Ta5 1 0.7500 0.3089 0.5449 1\n Ta Ta6 1 0.7500 0.1911 0.0449 1\n Ta Ta7 1 0.2500 0.8089 0.9551 1\n Ta Ta8 1 0.2500 0.5564 0.3474 1\n Ta Ta9 1 0.7500 0.5843 0.5369 1\n Ta Ta10 1 0.7500 0.9157 0.0369 1\n Ta Ta11 1 0.2500 0.0843 0.9631 1\n Ta Ta12 1 0.2500 0.1081 0.4999 1\n Ta Ta13 1 0.7500 0.8919 0.5001 1\n Ta Ta14 1 0.7500 0.6081 0.0001 1\n Ta Ta15 1 0.2500 0.3919 0.9999 1\n Ta Ta16 1 0.2500 0.5437 0.8233 1\n Ta Ta17 1 0.7500 0.4563 0.1767 1\n Ta Ta18 1 0.7500 0.0437 0.6767 1\n Ta Ta19 1 0.2500 0.9563 0.3233 1\n Ta Ta20 1 0.2500 0.1556 0.7607 1\n Ta Ta21 1 0.7500 0.8444 0.2393 1\n Ta Ta22 1 0.7500 0.6556 0.7393 1\n Ta Ta23 1 0.2500 0.3444 0.2607 1\n Ta Ta24 1 0.2500 0.4157 0.4631 1\n Ta Ta25 1 0.7500 0.1215 0.2754 1\n Ta Ta26 1 0.7500 0.3785 0.7754 1\n Ta Ta27 1 0.2500 0.6215 0.2246 1\n Ta Ta28 1 0.2500 0.6584 0.6381 1\n Ta Ta29 1 0.7500 0.3416 0.3619 1\n Ta Ta30 1 0.7500 0.1584 0.8619 1\n Ta Ta31 1 0.2500 0.8416 0.1381 1\n Ta Ta32 1 0.2500 0.2158 0.6246 1\n Ta Ta33 1 0.7500 0.7842 0.3754 1\n Ta Ta34 1 0.7500 0.7158 0.8754 1\n Ta Ta35 1 0.2500 0.2842 0.1246 1\n Ta Ta36 1 0.2500 0.9353 0.5994 1\n Ta Ta37 1 0.7500 0.0647 0.4006 1\n Ta Ta38 1 0.7500 0.4353 0.9006 1\n Ta Ta39 1 0.2500 0.5647 0.0994 1\n P P40 1 0.2500 0.5864 0.9267 1\n P P41 1 0.7500 0.4136 0.0733 1\n P P42 1 0.7500 0.0864 0.5733 1\n P P43 1 0.2500 0.9136 0.4267 1\n P P44 1 0.2500 0.3160 0.8439 1\n P P45 1 0.7500 0.6840 0.1561 1\n P P46 1 0.7500 0.8160 0.6561 1\n P P47 1 0.2500 0.1840 0.3439 1\n P P48 1 0.2500 0.7552 0.8021 1\n P P49 1 0.7500 0.2448 0.1979 1\n P P50 1 0.7500 0.2552 0.6979 1\n P P51 1 0.2500 0.7448 0.3021 1\n P P52 1 0.2500 0.4979 0.7211 1\n P P53 1 0.7500 0.5021 0.2789 1\n P P54 1 0.7500 0.9979 0.7789 1\n P P55 1 0.2500 0.0022 0.2211 1\n P P56 1 0.2500 0.4497 0.5779 1\n P P57 1 0.7500 0.5503 0.4221 1\n P P58 1 0.7500 0.9497 0.9221 1\n P P59 1 0.2500 0.0503 0.0779 1\n P P60 1 0.2500 0.7510 0.5492 1\n P P61 1 0.7500 0.2490 0.4508 1\n P P62 1 0.7500 0.2510 0.9508 1\n P P63 1 0.2500 0.7490 0.0492 1\n", + "output": "data_image0\n_chemical_formula_structural Ta39P24\n_chemical_formula_sum \"Ta39 P24\"\n_cell_length_a 3.4176\n_cell_length_b 11.5528\n_cell_length_c 25.5294\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2500 0.8785 0.7246 1.0000\n Ta Ta2 1.0000 0.7500 0.4436 0.6526 1.0000\n Ta Ta3 1.0000 0.7500 0.0564 0.1526 1.0000\n Ta Ta4 1.0000 0.2500 0.9436 0.8474 1.0000\n Ta Ta5 1.0000 0.2500 0.6911 0.4551 1.0000\n Ta Ta6 1.0000 0.7500 0.3089 0.5449 1.0000\n Ta Ta7 1.0000 0.7500 0.1911 0.0449 1.0000\n Ta Ta8 1.0000 0.2500 0.8089 0.9551 1.0000\n Ta Ta9 1.0000 0.2500 0.5564 0.3474 1.0000\n Ta Ta10 1.0000 0.7500 0.5843 0.5369 1.0000\n Ta Ta11 1.0000 0.7500 0.9157 0.0369 1.0000\n Ta Ta12 1.0000 0.2500 0.0843 0.9631 1.0000\n Ta Ta13 1.0000 0.2500 0.1081 0.4999 1.0000\n Ta Ta14 1.0000 0.7500 0.8919 0.5001 1.0000\n Ta Ta15 1.0000 0.7500 0.6081 0.0001 1.0000\n Ta Ta16 1.0000 0.2500 0.3919 0.9999 1.0000\n Ta Ta17 1.0000 0.2500 0.5437 0.8233 1.0000\n Ta Ta18 1.0000 0.7500 0.4563 0.1767 1.0000\n Ta Ta19 1.0000 0.7500 0.0437 0.6767 1.0000\n Ta Ta20 1.0000 0.2500 0.9563 0.3233 1.0000\n Ta Ta21 1.0000 0.2500 0.1556 0.7607 1.0000\n Ta Ta22 1.0000 0.7500 0.8444 0.2393 1.0000\n Ta Ta23 1.0000 0.7500 0.6556 0.7393 1.0000\n Ta Ta24 1.0000 0.2500 0.3444 0.2607 1.0000\n Ta Ta25 1.0000 0.2500 0.4157 0.4631 1.0000\n Ta Ta26 1.0000 0.7500 0.1215 0.2754 1.0000\n Ta Ta27 1.0000 0.7500 0.3785 0.7754 1.0000\n Ta Ta28 1.0000 0.2500 0.6215 0.2246 1.0000\n Ta Ta29 1.0000 0.2500 0.6584 0.6381 1.0000\n Ta Ta30 1.0000 0.7500 0.1584 0.8619 1.0000\n Ta Ta31 1.0000 0.2500 0.8416 0.1381 1.0000\n Ta Ta32 1.0000 0.2500 0.2158 0.6246 1.0000\n Ta Ta33 1.0000 0.7500 0.7842 0.3754 1.0000\n Ta Ta34 1.0000 0.7500 0.7158 0.8754 1.0000\n Ta Ta35 1.0000 0.2500 0.2842 0.1246 1.0000\n Ta Ta36 1.0000 0.2500 0.9353 0.5994 1.0000\n Ta Ta37 1.0000 0.7500 0.0647 0.4006 1.0000\n Ta Ta38 1.0000 0.7500 0.4353 0.9006 1.0000\n Ta Ta39 1.0000 0.2500 0.5647 0.0994 1.0000\n P P1 1.0000 0.2500 0.5864 0.9267 1.0000\n P P2 1.0000 0.7500 0.4136 0.0733 1.0000\n P P3 1.0000 0.7500 0.0864 0.5733 1.0000\n P P4 1.0000 0.2500 0.9136 0.4267 1.0000\n P P5 1.0000 0.2500 0.3160 0.8439 1.0000\n P P6 1.0000 0.7500 0.6840 0.1561 1.0000\n P P7 1.0000 0.7500 0.8160 0.6561 1.0000\n P P8 1.0000 0.2500 0.1840 0.3439 1.0000\n P P9 1.0000 0.2500 0.7552 0.8021 1.0000\n P P10 1.0000 0.7500 0.2448 0.1979 1.0000\n P P11 1.0000 0.7500 0.2552 0.6979 1.0000\n P P12 1.0000 0.2500 0.7448 0.3021 1.0000\n P P13 1.0000 0.2500 0.4979 0.7211 1.0000\n P P14 1.0000 0.7500 0.5021 0.2789 1.0000\n P P15 1.0000 0.7500 0.9979 0.7789 1.0000\n P P16 1.0000 0.2500 0.0021 0.2211 1.0000\n P P17 1.0000 0.2500 0.4497 0.5779 1.0000\n P P18 1.0000 0.7500 0.5503 0.4221 1.0000\n P P19 1.0000 0.7500 0.9497 0.9221 1.0000\n P P20 1.0000 0.2500 0.0503 0.0779 1.0000\n P P21 1.0000 0.2500 0.7510 0.5492 1.0000\n P P22 1.0000 0.7500 0.2490 0.4508 1.0000\n P P23 1.0000 0.7500 0.2510 0.9508 1.0000\n P P24 1.0000 0.2500 0.7490 0.0492 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiCo2P3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5707\n_cell_length_b 4.6562\n_cell_length_c 9.0733\n_cell_angle_alpha 82.1349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCo2P3O10\n_chemical_formula_sum 'Li2 Co4 P6 O20'\n_cell_volume 358.6778\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.0000 1\n Co Co2 1 0.5699 0.9633 0.3361 1\n Co Co3 1 0.0699 0.0367 0.6640 1\n Co Co4 1 0.4301 0.0367 0.6640 1\n Co Co5 1 0.9301 0.9633 0.3361 1\n P P6 1 0.2500 0.4575 0.8554 1\n P P7 1 0.7500 0.5425 0.1446 1\n P P8 1 0.2500 0.3283 0.1774 1\n P P9 1 0.7500 0.6717 0.8226 1\n P P10 1 0.2500 0.6054 0.4614 1\n P P11 1 0.7500 0.3946 0.5386 1\n O O12 1 0.9003 0.2239 0.5180 1\n O O13 1 0.7500 0.2423 0.2394 1\n O O14 1 0.6006 0.7166 0.1584 1\n O O15 1 0.1006 0.2834 0.8416 1\n O O16 1 0.3994 0.2834 0.8416 1\n O O17 1 0.8994 0.7166 0.1584 1\n O O18 1 0.2500 0.5492 0.0241 1\n O O19 1 0.7500 0.4508 0.9759 1\n O O20 1 0.2500 0.7577 0.7606 1\n O O21 1 0.4003 0.7761 0.4820 1\n O O22 1 0.0997 0.7761 0.4820 1\n O O23 1 0.5997 0.2239 0.5180 1\n O O24 1 0.7500 0.6972 0.4474 1\n O O25 1 0.2500 0.3028 0.5526 1\n O O26 1 0.5995 0.8415 0.8138 1\n O O27 1 0.2500 0.5644 0.2876 1\n O O28 1 0.9005 0.8415 0.8138 1\n O O29 1 0.4005 0.1585 0.1862 1\n O O30 1 0.0995 0.1585 0.1862 1\n O O31 1 0.7500 0.4356 0.7124 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Co4P6O19\n_chemical_formula_sum \"Li2 Co4 P6 O19\"\n_cell_length_a 8.5707\n_cell_length_b 4.6562\n_cell_length_c 9.0733\n_cell_angle_alpha 82.1349\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.5699 0.9633 0.3361 1.0000\n Co Co2 1.0000 0.0699 0.0367 0.6640 1.0000\n Co Co3 1.0000 0.4301 0.0367 0.6640 1.0000\n Co Co4 1.0000 0.9301 0.9633 0.3361 1.0000\n P P1 1.0000 0.2500 0.4575 0.8554 1.0000\n P P2 1.0000 0.7500 0.5425 0.1446 1.0000\n P P3 1.0000 0.2500 0.3283 0.1774 1.0000\n P P4 1.0000 0.7500 0.6717 0.8226 1.0000\n P P5 1.0000 0.2500 0.6054 0.4614 1.0000\n P P6 1.0000 0.7500 0.3946 0.5386 1.0000\n O O1 1.0000 0.9003 0.2239 0.5180 1.0000\n O O2 1.0000 0.7500 0.2423 0.2394 1.0000\n O O3 1.0000 0.6006 0.7166 0.1584 1.0000\n O O4 1.0000 0.1006 0.2834 0.8416 1.0000\n O O5 1.0000 0.3994 0.2834 0.8416 1.0000\n O O6 1.0000 0.8994 0.7166 0.1584 1.0000\n O O7 1.0000 0.2500 0.5492 0.0241 1.0000\n O O8 1.0000 0.7500 0.4508 0.9759 1.0000\n O O9 1.0000 0.2500 0.7577 0.7606 1.0000\n O O10 1.0000 0.4003 0.7761 0.4820 1.0000\n O O11 1.0000 0.0997 0.7761 0.4820 1.0000\n O O12 1.0000 0.7500 0.6972 0.4474 1.0000\n O O13 1.0000 0.2500 0.3028 0.5526 1.0000\n O O14 1.0000 0.5995 0.8415 0.8138 1.0000\n O O15 1.0000 0.2500 0.5644 0.2876 1.0000\n O O16 1.0000 0.9005 0.8415 0.8138 1.0000\n O O17 1.0000 0.4005 0.1585 0.1862 1.0000\n O O18 1.0000 0.0995 0.1585 0.1862 1.0000\n O O19 1.0000 0.7500 0.4356 0.7124 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Al11TlO17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5927\n_cell_length_b 5.5927\n_cell_length_c 22.8567\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al11TlO17\n_chemical_formula_sum 'Al22 Tl2 O34'\n_cell_volume 619.1690\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.3351 0.1681 0.6051 1\n Al Al1 1 0.3351 0.1681 0.8949 1\n Al Al2 1 0.6675 0.3338 0.3249 1\n Al Al3 1 0.6673 0.3339 0.4751 1\n Al Al4 1 0.6675 0.3338 0.1751 1\n Al Al5 1 0.0008 0.0008 0.5000 1\n Al Al6 1 0.0008 0.0008 0.0000 1\n Al Al7 1 0.6673 0.3339 0.0249 1\n Al Al8 1 0.8332 0.1680 0.8949 1\n Al Al9 1 0.8332 0.1680 0.6051 1\n Al Al10 1 0.8333 0.6662 0.8949 1\n Al Al11 1 0.8333 0.6662 0.6051 1\n Al Al12 1 0.1681 0.3351 0.1051 1\n Al Al13 1 0.1681 0.3351 0.3949 1\n Al Al14 1 0.1680 0.8332 0.1051 1\n Al Al15 1 0.3338 0.6675 0.8249 1\n Al Al16 1 0.3338 0.6675 0.6751 1\n Al Al17 1 0.3339 0.6673 0.5249 1\n Al Al18 1 0.3339 0.6673 0.9751 1\n Al Al19 1 0.1680 0.8332 0.3949 1\n Al Al20 1 0.6662 0.8333 0.3949 1\n Al Al21 1 0.6662 0.8333 0.1051 1\n Tl Tl22 1 0.6683 0.3366 0.7500 1\n Tl Tl23 1 0.3366 0.6683 0.2500 1\n O O24 1 0.3143 0.1574 0.4510 1\n O O25 1 0.3143 0.1574 0.0490 1\n O O26 1 0.5018 0.0033 0.6433 1\n O O27 1 0.5018 0.0033 0.8567 1\n O O28 1 0.6665 0.3333 0.2500 1\n O O29 1 0.8439 0.1574 0.0490 1\n O O30 1 0.6672 0.3340 0.5546 1\n O O31 1 0.0008 0.0006 0.3604 1\n O O32 1 0.0008 0.0006 0.1396 1\n O O33 1 0.0006 0.0008 0.8604 1\n O O34 1 0.0006 0.0008 0.6396 1\n O O35 1 0.6672 0.3340 0.9454 1\n O O36 1 0.5018 0.4997 0.6432 1\n O O37 1 0.8439 0.1574 0.4510 1\n O O38 1 0.5018 0.4997 0.8568 1\n O O39 1 0.1574 0.3143 0.9510 1\n O O40 1 0.1574 0.3143 0.5490 1\n O O41 1 0.9982 0.4996 0.6432 1\n O O42 1 0.9982 0.4996 0.8568 1\n O O43 1 0.0033 0.5018 0.3567 1\n O O44 1 0.0033 0.5018 0.1433 1\n O O45 1 0.8439 0.6871 0.4510 1\n O O46 1 0.8439 0.6871 0.0490 1\n O O47 1 0.4997 0.5018 0.1432 1\n O O48 1 0.3333 0.6665 0.7500 1\n O O49 1 0.3340 0.6672 0.0546 1\n O O50 1 0.4997 0.5018 0.3568 1\n O O51 1 0.1574 0.8439 0.5490 1\n O O52 1 0.1574 0.8439 0.9510 1\n O O53 1 0.3340 0.6672 0.4454 1\n O O54 1 0.4996 0.9982 0.3568 1\n O O55 1 0.4996 0.9982 0.1432 1\n O O56 1 0.6871 0.8439 0.9510 1\n O O57 1 0.6871 0.8439 0.5490 1\n", + "output": "data_image0\n_chemical_formula_structural Al22Tl2O33\n_chemical_formula_sum \"Al22 Tl2 O33\"\n_cell_length_a 5.5927\n_cell_length_b 5.5927\n_cell_length_c 22.8567\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.3351 0.1681 0.6051 1.0000\n Al Al2 1.0000 0.3351 0.1681 0.8949 1.0000\n Al Al3 1.0000 0.6675 0.3338 0.3249 1.0000\n Al Al4 1.0000 0.6673 0.3339 0.4751 1.0000\n Al Al5 1.0000 0.6675 0.3338 0.1751 1.0000\n Al Al6 1.0000 0.0008 0.0008 0.5000 1.0000\n Al Al7 1.0000 0.0008 0.0008 0.0000 1.0000\n Al Al8 1.0000 0.6673 0.3339 0.0249 1.0000\n Al Al9 1.0000 0.8332 0.1680 0.8949 1.0000\n Al Al10 1.0000 0.8332 0.1680 0.6051 1.0000\n Al Al11 1.0000 0.8333 0.6662 0.8949 1.0000\n Al Al12 1.0000 0.8333 0.6662 0.6051 1.0000\n Al Al13 1.0000 0.1681 0.3351 0.1051 1.0000\n Al Al14 1.0000 0.1681 0.3351 0.3949 1.0000\n Al Al15 1.0000 0.1680 0.8332 0.1051 1.0000\n Al Al16 1.0000 0.3338 0.6675 0.8249 1.0000\n Al Al17 1.0000 0.3338 0.6675 0.6751 1.0000\n Al Al18 1.0000 0.3339 0.6673 0.5249 1.0000\n Al Al19 1.0000 0.3339 0.6673 0.9751 1.0000\n Al Al20 1.0000 0.1680 0.8332 0.3949 1.0000\n Al Al21 1.0000 0.6662 0.8333 0.3949 1.0000\n Al Al22 1.0000 0.6662 0.8333 0.1051 1.0000\n Tl Tl1 1.0000 0.6683 0.3366 0.7500 1.0000\n Tl Tl2 1.0000 0.3366 0.6683 0.2500 1.0000\n O O1 1.0000 0.3143 0.1574 0.4510 1.0000\n O O2 1.0000 0.5018 0.0033 0.6433 1.0000\n O O3 1.0000 0.5018 0.0033 0.8567 1.0000\n O O4 1.0000 0.6665 0.3333 0.2500 1.0000\n O O5 1.0000 0.8439 0.1574 0.0490 1.0000\n O O6 1.0000 0.6672 0.3340 0.5546 1.0000\n O O7 1.0000 0.0008 0.0006 0.3604 1.0000\n O O8 1.0000 0.0008 0.0006 0.1396 1.0000\n O O9 1.0000 0.0006 0.0008 0.8604 1.0000\n O O10 1.0000 0.0006 0.0008 0.6396 1.0000\n O O11 1.0000 0.6672 0.3340 0.9454 1.0000\n O O12 1.0000 0.5018 0.4997 0.6432 1.0000\n O O13 1.0000 0.8439 0.1574 0.4510 1.0000\n O O14 1.0000 0.5018 0.4997 0.8568 1.0000\n O O15 1.0000 0.1574 0.3143 0.9510 1.0000\n O O16 1.0000 0.1574 0.3143 0.5490 1.0000\n O O17 1.0000 0.9982 0.4996 0.6432 1.0000\n O O18 1.0000 0.9982 0.4996 0.8568 1.0000\n O O19 1.0000 0.0033 0.5018 0.3567 1.0000\n O O20 1.0000 0.0033 0.5018 0.1433 1.0000\n O O21 1.0000 0.8439 0.6871 0.4510 1.0000\n O O22 1.0000 0.8439 0.6871 0.0490 1.0000\n O O23 1.0000 0.4997 0.5018 0.1432 1.0000\n O O24 1.0000 0.3333 0.6665 0.7500 1.0000\n O O25 1.0000 0.3340 0.6672 0.0546 1.0000\n O O26 1.0000 0.4997 0.5018 0.3568 1.0000\n O O27 1.0000 0.1574 0.8439 0.5490 1.0000\n O O28 1.0000 0.1574 0.8439 0.9510 1.0000\n O O29 1.0000 0.3340 0.6672 0.4454 1.0000\n O O30 1.0000 0.4996 0.9982 0.3568 1.0000\n O O31 1.0000 0.4996 0.9982 0.1432 1.0000\n O O32 1.0000 0.6871 0.8439 0.9510 1.0000\n O O33 1.0000 0.6871 0.8439 0.5490 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaFe(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8297\n_cell_length_b 5.0778\n_cell_length_c 10.0260\n_cell_angle_alpha 89.0794\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFe(WO4)2\n_chemical_formula_sum 'Na2 Fe2 W4 O16'\n_cell_volume 296.7493\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6877 0.7500 0.5000 1\n Na Na1 1 0.3123 0.2500 0.5000 1\n Fe Fe2 1 0.6608 0.7500 0.0000 1\n Fe Fe3 1 0.3392 0.2500 0.0000 1\n W W4 1 0.1763 0.7605 0.7644 1\n W W5 1 0.1763 0.7395 0.2356 1\n W W6 1 0.8237 0.2395 0.2356 1\n W W7 1 0.8237 0.2605 0.7644 1\n O O8 1 0.1248 0.0774 0.8749 1\n O O9 1 0.1248 0.4226 0.1251 1\n O O10 1 0.8752 0.9226 0.1251 1\n O O11 1 0.8752 0.5774 0.8749 1\n O O12 1 0.0906 0.4486 0.6710 1\n O O13 1 0.0906 0.0514 0.3290 1\n O O14 1 0.9094 0.5514 0.3290 1\n O O15 1 0.9094 0.9486 0.6710 1\n O O16 1 0.3751 0.5915 0.8925 1\n O O17 1 0.3751 0.9085 0.1075 1\n O O18 1 0.6249 0.4085 0.1075 1\n O O19 1 0.6249 0.0915 0.8925 1\n O O20 1 0.6233 0.3785 0.6459 1\n O O21 1 0.6233 0.1215 0.3541 1\n O O22 1 0.3767 0.6215 0.3541 1\n O O23 1 0.3767 0.8785 0.6459 1\n", + "output": "data_image0\n_chemical_formula_structural Na2Fe2W3O16\n_chemical_formula_sum \"Na2 Fe2 W3 O16\"\n_cell_length_a 5.8297\n_cell_length_b 5.0778\n_cell_length_c 10.0260\n_cell_angle_alpha 89.0794\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6877 0.7500 0.5000 1.0000\n Na Na2 1.0000 0.3123 0.2500 0.5000 1.0000\n Fe Fe1 1.0000 0.6608 0.7500 0.0000 1.0000\n Fe Fe2 1.0000 0.3392 0.2500 0.0000 1.0000\n W W1 1.0000 0.1763 0.7605 0.7644 1.0000\n W W2 1.0000 0.1763 0.7395 0.2356 1.0000\n W W3 1.0000 0.8237 0.2395 0.2356 1.0000\n O O1 1.0000 0.1248 0.0774 0.8749 1.0000\n O O2 1.0000 0.1248 0.4226 0.1251 1.0000\n O O3 1.0000 0.8752 0.9226 0.1251 1.0000\n O O4 1.0000 0.8752 0.5774 0.8749 1.0000\n O O5 1.0000 0.0906 0.4486 0.6710 1.0000\n O O6 1.0000 0.0906 0.0514 0.3290 1.0000\n O O7 1.0000 0.9094 0.5514 0.3290 1.0000\n O O8 1.0000 0.9094 0.9486 0.6710 1.0000\n O O9 1.0000 0.3751 0.5915 0.8925 1.0000\n O O10 1.0000 0.3751 0.9085 0.1075 1.0000\n O O11 1.0000 0.6249 0.4085 0.1075 1.0000\n O O12 1.0000 0.6249 0.0915 0.8925 1.0000\n O O13 1.0000 0.6233 0.3785 0.6459 1.0000\n O O14 1.0000 0.6233 0.1215 0.3541 1.0000\n O O15 1.0000 0.3767 0.6215 0.3541 1.0000\n O O16 1.0000 0.3767 0.8785 0.6459 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgZn2(FeO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3429\n_cell_length_b 6.3429\n_cell_length_c 6.4190\n_cell_angle_alpha 56.2661\n_cell_angle_beta 56.2661\n_cell_angle_gamma 56.4284\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZn2(FeO2)4\n_chemical_formula_sum 'Mg1 Zn2 Fe4 O8'\n_cell_volume 167.0660\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1250 0.1250 0.1250 1\n Zn Zn1 1 0.1250 0.6250 0.6250 1\n Zn Zn2 1 0.6250 0.1250 0.6250 1\n Fe Fe3 1 0.9419 0.9419 0.0125 1\n Fe Fe4 1 0.3081 0.3081 0.2375 1\n Fe Fe5 1 0.6250 0.6250 0.1250 1\n Fe Fe6 1 0.6250 0.6250 0.6250 1\n O O7 1 0.3989 0.3989 0.4076 1\n O O8 1 0.3880 0.3880 0.8576 1\n O O9 1 0.3942 0.8772 0.3512 1\n O O10 1 0.8772 0.3942 0.3512 1\n O O11 1 0.3728 0.8558 0.8988 1\n O O12 1 0.8558 0.3728 0.8988 1\n O O13 1 0.8620 0.8620 0.3924 1\n O O14 1 0.8511 0.8511 0.8424 1\n", + "output": "data_image0\n_chemical_formula_structural MgZn2Fe4O7\n_chemical_formula_sum \"Mg1 Zn2 Fe4 O7\"\n_cell_length_a 6.3429\n_cell_length_b 6.3429\n_cell_length_c 6.4190\n_cell_angle_alpha 56.2661\n_cell_angle_beta 56.2661\n_cell_angle_gamma 56.4284\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1250 0.1250 0.1250 1.0000\n Zn Zn1 1.0000 0.1250 0.6250 0.6250 1.0000\n Zn Zn2 1.0000 0.6250 0.1250 0.6250 1.0000\n Fe Fe1 1.0000 0.9419 0.9419 0.0125 1.0000\n Fe Fe2 1.0000 0.3081 0.3081 0.2375 1.0000\n Fe Fe3 1.0000 0.6250 0.6250 0.1250 1.0000\n Fe Fe4 1.0000 0.6250 0.6250 0.6250 1.0000\n O O1 1.0000 0.3880 0.3880 0.8576 1.0000\n O O2 1.0000 0.3942 0.8772 0.3512 1.0000\n O O3 1.0000 0.8772 0.3942 0.3512 1.0000\n O O4 1.0000 0.3728 0.8558 0.8988 1.0000\n O O5 1.0000 0.8558 0.3728 0.8988 1.0000\n O O6 1.0000 0.8620 0.8620 0.3924 1.0000\n O O7 1.0000 0.8511 0.8511 0.8424 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2Mg(TiS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0532\n_cell_length_b 7.0532\n_cell_length_c 7.2882\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Mg(TiS3)2\n_chemical_formula_sum 'Ba2 Mg1 Ti2 S6'\n_cell_volume 313.9967\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.3333 0.6667 0.7500 1\n Ba Ba1 1 0.6667 0.3333 0.2500 1\n Mg Mg2 1 0.0000 0.0000 0.2500 1\n Ti Ti3 1 0.0000 0.0000 0.9141 1\n Ti Ti4 1 0.0000 0.0000 0.5859 1\n S S5 1 0.8350 0.1650 0.7500 1\n S S6 1 0.6362 0.8181 0.2500 1\n S S7 1 0.1819 0.3638 0.2500 1\n S S8 1 0.8350 0.6699 0.7500 1\n S S9 1 0.1819 0.8181 0.2500 1\n S S10 1 0.3301 0.1650 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2MgTi2S5\n_chemical_formula_sum \"Ba2 Mg1 Ti2 S5\"\n_cell_length_a 7.0532\n_cell_length_b 7.0532\n_cell_length_c 7.2882\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.3333 0.6667 0.7500 1.0000\n Ba Ba2 1.0000 0.6667 0.3333 0.2500 1.0000\n Mg Mg1 1.0000 0.0000 0.0000 0.2500 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 0.9141 1.0000\n Ti Ti2 1.0000 0.0000 0.0000 0.5859 1.0000\n S S1 1.0000 0.8350 0.1650 0.7500 1.0000\n S S2 1.0000 0.6362 0.8181 0.2500 1.0000\n S S3 1.0000 0.1819 0.3638 0.2500 1.0000\n S S4 1.0000 0.8350 0.6699 0.7500 1.0000\n S S5 1.0000 0.1819 0.8181 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2MgVMoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8501\n_cell_length_b 5.8501\n_cell_length_c 6.4681\n_cell_angle_alpha 63.1135\n_cell_angle_beta 63.1135\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MgVMoO6\n_chemical_formula_sum 'Ba2 Mg1 V1 Mo1 O6'\n_cell_volume 163.4923\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.1990 0.1990 0.4031 1\n Ba Ba1 1 0.7378 0.7378 0.7865 1\n Mg Mg2 1 0.3656 0.3656 0.9032 1\n V V3 1 0.9932 0.9932 0.0205 1\n Mo Mo4 1 0.5226 0.5226 0.4321 1\n O O5 1 0.7645 0.2645 0.2066 1\n O O6 1 0.7513 0.2560 0.7367 1\n O O7 1 0.7645 0.7645 0.2066 1\n O O8 1 0.2560 0.7513 0.7367 1\n O O9 1 0.2645 0.7645 0.2066 1\n O O10 1 0.2560 0.2560 0.7367 1\n", + "output": "data_image0\n_chemical_formula_structural BaMgVMoO6\n_chemical_formula_sum \"Ba1 Mg1 V1 Mo1 O6\"\n_cell_length_a 5.8501\n_cell_length_b 5.8501\n_cell_length_c 6.4681\n_cell_angle_alpha 63.1135\n_cell_angle_beta 63.1135\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7378 0.7378 0.7865 1.0000\n Mg Mg1 1.0000 0.3656 0.3656 0.9032 1.0000\n V V1 1.0000 0.9932 0.9932 0.0205 1.0000\n Mo Mo1 1.0000 0.5226 0.5226 0.4321 1.0000\n O O1 1.0000 0.7645 0.2645 0.2066 1.0000\n O O2 1.0000 0.7513 0.2560 0.7367 1.0000\n O O3 1.0000 0.7645 0.7645 0.2066 1.0000\n O O4 1.0000 0.2560 0.7513 0.7367 1.0000\n O O5 1.0000 0.2645 0.7645 0.2066 1.0000\n O O6 1.0000 0.2560 0.2560 0.7367 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn2Al2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1273\n_cell_length_b 5.1245\n_cell_length_c 5.7575\n_cell_angle_alpha 63.6389\n_cell_angle_beta 116.6189\n_cell_angle_gamma 119.9636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2Al2O6\n_chemical_formula_sum 'Mg1 Mn2 Al2 O6'\n_cell_volume 112.3301\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.6246 0.3782 0.8698 1\n Mn Mn2 1 0.3754 0.6218 0.1302 1\n Al Al3 1 0.8237 0.1757 0.4722 1\n Al Al4 1 0.1763 0.8243 0.5278 1\n O O5 1 0.9599 0.8104 0.7296 1\n O O6 1 0.5816 0.0433 0.7287 1\n O O7 1 0.1911 0.4202 0.7311 1\n O O8 1 0.8089 0.5798 0.2689 1\n O O9 1 0.4184 0.9567 0.2713 1\n O O10 1 0.0401 0.1896 0.2704 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn2Al2O5\n_chemical_formula_sum \"Mg1 Mn2 Al2 O5\"\n_cell_length_a 5.1273\n_cell_length_b 5.1245\n_cell_length_c 5.7575\n_cell_angle_alpha 63.6389\n_cell_angle_beta 116.6189\n_cell_angle_gamma 119.9636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 2e-06 0.0000 1e-06 1.0000\n Mn Mn1 1.0000 0.6246 0.3782 0.8698 1.0000\n Mn Mn2 1.0000 0.3754 0.6218 0.1302 1.0000\n Al Al1 1.0000 0.8237 0.1757 0.4722 1.0000\n Al Al2 1.0000 0.1763 0.8243 0.5278 1.0000\n O O1 1.0000 0.9599 0.8104 0.7296 1.0000\n O O2 1.0000 0.1911 0.4202 0.7311 1.0000\n O O3 1.0000 0.8089 0.5798 0.2689 1.0000\n O O4 1.0000 0.4184 0.9567 0.2713 1.0000\n O O5 1.0000 0.0401 0.1896 0.2704 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgCu2(GeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1154\n_cell_length_b 5.4563\n_cell_length_c 8.4905\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCu2(GeO3)2\n_chemical_formula_sum 'Mg1 Cu2 Ge2 O6'\n_cell_volume 144.3268\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.6034 0.2500 1\n Cu Cu1 1 0.0000 0.4971 0.5347 1\n Cu Cu2 1 0.0000 0.4971 0.9653 1\n Ge Ge3 1 0.5000 0.0971 0.2500 1\n Ge Ge4 1 0.5000 0.9024 0.7500 1\n O O5 1 0.0000 0.8703 0.2500 1\n O O6 1 0.0000 0.0832 0.7500 1\n O O7 1 0.5000 0.3193 0.4092 1\n O O8 1 0.5000 0.7116 0.5805 1\n O O9 1 0.5000 0.3193 0.0908 1\n O O10 1 0.5000 0.7116 0.9195 1\n", + "output": "data_image0\n_chemical_formula_structural MgCu2Ge2O5\n_chemical_formula_sum \"Mg1 Cu2 Ge2 O5\"\n_cell_length_a 3.1154\n_cell_length_b 5.4563\n_cell_length_c 8.4905\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.6034 0.2500 1.0000\n Cu Cu1 1.0000 0.0000 0.4971 0.5347 1.0000\n Cu Cu2 1.0000 0.0000 0.4971 0.9653 1.0000\n Ge Ge1 1.0000 0.5000 0.0971 0.2500 1.0000\n Ge Ge2 1.0000 0.5000 0.9024 0.7500 1.0000\n O O1 1.0000 0.0000 0.8703 0.2500 1.0000\n O O2 1.0000 0.0000 0.0832 0.7500 1.0000\n O O3 1.0000 0.5000 0.3193 0.4092 1.0000\n O O4 1.0000 0.5000 0.3193 0.0908 1.0000\n O O5 1.0000 0.5000 0.7116 0.9195 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgCo(WO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0202\n_cell_length_b 5.7952\n_cell_length_c 6.2360\n_cell_angle_alpha 82.4395\n_cell_angle_beta 86.6858\n_cell_angle_gamma 118.6610\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCo(WO4)2\n_chemical_formula_sum 'Mg1 Co1 W2 O8'\n_cell_volume 156.2788\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 -0.0000 0.5000 1\n Co Co1 1 0.5000 -0.0000 0.0000 1\n W W2 1 0.2417 0.4255 0.7094 1\n W W3 1 0.7583 0.5745 0.2906 1\n O O4 1 0.6509 0.7238 0.5259 1\n O O5 1 0.1752 0.7623 0.3058 1\n O O6 1 0.2637 0.7346 0.7922 1\n O O7 1 0.3048 0.2447 0.9340 1\n O O8 1 0.3491 0.2762 0.4741 1\n O O9 1 0.8248 0.2377 0.6942 1\n O O10 1 0.6952 0.7553 0.0660 1\n O O11 1 0.7363 0.2654 0.2078 1\n", + "output": "data_image0\n_chemical_formula_structural MgCoW2O7\n_chemical_formula_sum \"Mg1 Co1 W2 O7\"\n_cell_length_a 5.0202\n_cell_length_b 5.7952\n_cell_length_c 6.2360\n_cell_angle_alpha 82.4395\n_cell_angle_beta 86.6858\n_cell_angle_gamma 118.6610\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n W W1 1.0000 0.2417 0.4255 0.7094 1.0000\n W W2 1.0000 0.7583 0.5745 0.2906 1.0000\n O O1 1.0000 0.6509 0.7238 0.5259 1.0000\n O O2 1.0000 0.1752 0.7623 0.3058 1.0000\n O O3 1.0000 0.2637 0.7346 0.7922 1.0000\n O O4 1.0000 0.3048 0.2447 0.9340 1.0000\n O O5 1.0000 0.3491 0.2762 0.4741 1.0000\n O O6 1.0000 0.6952 0.7553 0.0660 1.0000\n O O7 1.0000 0.7363 0.2654 0.2078 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgV3(OF)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8903\n_cell_length_b 9.8076\n_cell_length_c 3.0605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5522\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV3(OF)4\n_chemical_formula_sum 'Mg1 V3 O4 F4'\n_cell_volume 146.7803\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4462 0.0942 0.7500 1\n V V1 1 0.0346 0.8401 0.7500 1\n V V2 1 0.4107 0.3863 0.7500 1\n V V3 1 0.5504 0.6363 0.2500 1\n O O4 1 0.2784 0.4864 0.2500 1\n O O5 1 0.3655 0.7374 0.7500 1\n O O6 1 0.6902 0.5292 0.7500 1\n O O7 1 0.8616 0.7580 0.2500 1\n F F8 1 0.1561 0.2332 0.7500 1\n F F9 1 0.2734 0.9819 0.2500 1\n F F10 1 0.5750 0.2378 0.2500 1\n F F11 1 0.7899 0.0011 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural MgV3O3F4\n_chemical_formula_sum \"Mg1 V3 O3 F4\"\n_cell_length_a 4.8903\n_cell_length_b 9.8076\n_cell_length_c 3.0605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5522\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4462 0.0942 0.7500 1.0000\n V V1 1.0000 0.0346 0.8401 0.7500 1.0000\n V V2 1.0000 0.4107 0.3863 0.7500 1.0000\n V V3 1.0000 0.5504 0.6363 0.2500 1.0000\n O O1 1.0000 0.2784 0.4864 0.2500 1.0000\n O O2 1.0000 0.3655 0.7374 0.7500 1.0000\n O O3 1.0000 0.8616 0.7580 0.2500 1.0000\n F F1 1.0000 0.1561 0.2332 0.7500 1.0000\n F F2 1.0000 0.2734 0.9819 0.2500 1.0000\n F F3 1.0000 0.5750 0.2378 0.2500 1.0000\n F F4 1.0000 0.7899 0.0011 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn2(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0509\n_cell_length_b 5.0657\n_cell_length_c 6.4645\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 67.2410\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2(PO4)2\n_chemical_formula_sum 'Mg1 Mn2 P2 O8'\n_cell_volume 152.5257\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6772 0.6688 0.2500 1\n Mn Mn1 1 0.0088 0.0076 0.5163 1\n Mn Mn2 1 0.0088 0.0076 0.9837 1\n P P3 1 0.3502 0.3499 0.2500 1\n P P4 1 0.6442 0.6433 0.7500 1\n O O5 1 0.6931 0.2490 0.2500 1\n O O6 1 0.7484 0.7477 0.5486 1\n O O7 1 0.2494 0.2512 0.0555 1\n O O8 1 0.2494 0.2512 0.4445 1\n O O9 1 0.7682 0.3115 0.7500 1\n O O10 1 0.3114 0.7673 0.7500 1\n O O11 1 0.7484 0.7477 0.9514 1\n O O12 1 0.2508 0.6917 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn2P2O7\n_chemical_formula_sum \"Mg1 Mn2 P2 O7\"\n_cell_length_a 5.0509\n_cell_length_b 5.0657\n_cell_length_c 6.4645\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 67.2410\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6772 0.6688 0.2500 1.0000\n Mn Mn1 1.0000 0.0088 0.0076 0.5163 1.0000\n Mn Mn2 1.0000 0.0088 0.0076 0.9837 1.0000\n P P1 1.0000 0.3502 0.3499 0.2500 1.0000\n P P2 1.0000 0.6442 0.6433 0.7500 1.0000\n O O1 1.0000 0.7484 0.7477 0.5486 1.0000\n O O2 1.0000 0.2494 0.2512 0.0555 1.0000\n O O3 1.0000 0.2494 0.2512 0.4445 1.0000\n O O4 1.0000 0.7682 0.3115 0.7500 1.0000\n O O5 1.0000 0.3114 0.7673 0.7500 1.0000\n O O6 1.0000 0.7484 0.7477 0.9514 1.0000\n O O7 1.0000 0.2508 0.6917 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Eu2MgV2O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2540\n_cell_length_b 6.2540\n_cell_length_c 6.4922\n_cell_angle_alpha 105.8706\n_cell_angle_beta 105.8706\n_cell_angle_gamma 116.9976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2MgV2O8\n_chemical_formula_sum 'Eu2 Mg1 V2 O8'\n_cell_volume 192.7940\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.1547 0.8453 0.2500 1\n Eu Eu1 1 0.8759 0.1241 0.7500 1\n Mg Mg2 1 0.8643 0.1357 0.2500 1\n V V3 1 0.3768 0.6232 0.7500 1\n V V4 1 0.6063 0.3937 0.2500 1\n O O5 1 0.7873 0.7467 0.4109 1\n O O6 1 0.3736 0.7991 0.5873 1\n O O7 1 0.7255 0.8033 0.9553 1\n O O8 1 0.8022 0.3527 0.0933 1\n O O9 1 0.6473 0.1978 0.4067 1\n O O10 1 0.1967 0.2745 0.5447 1\n O O11 1 0.2009 0.6264 0.9127 1\n O O12 1 0.2533 0.2127 0.0891 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2MgV2O7\n_chemical_formula_sum \"Eu2 Mg1 V2 O7\"\n_cell_length_a 6.2540\n_cell_length_b 6.2540\n_cell_length_c 6.4922\n_cell_angle_alpha 105.8706\n_cell_angle_beta 105.8706\n_cell_angle_gamma 116.9976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.1547 0.8453 0.2500 1.0000\n Eu Eu2 1.0000 0.8759 0.1241 0.7500 1.0000\n Mg Mg1 1.0000 0.8643 0.1357 0.2500 1.0000\n V V1 1.0000 0.3768 0.6232 0.7500 1.0000\n V V2 1.0000 0.6063 0.3937 0.2500 1.0000\n O O1 1.0000 0.7873 0.7467 0.4109 1.0000\n O O2 1.0000 0.3736 0.7991 0.5873 1.0000\n O O3 1.0000 0.7255 0.8033 0.9553 1.0000\n O O4 1.0000 0.8022 0.3527 0.0933 1.0000\n O O5 1.0000 0.6473 0.1978 0.4067 1.0000\n O O6 1.0000 0.2009 0.6264 0.9127 1.0000\n O O7 1.0000 0.2533 0.2127 0.0891 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMnV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6028\n_cell_length_b 7.0858\n_cell_length_c 5.4055\n_cell_angle_alpha 91.2837\n_cell_angle_beta 90.1436\n_cell_angle_gamma 87.4209\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnV3O8\n_chemical_formula_sum 'Mg1 Mn1 V3 O8'\n_cell_volume 214.3246\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9177 0.3735 0.5056 1\n Mn Mn1 1 0.9016 0.8719 0.4902 1\n V V2 1 0.0801 0.1074 0.0095 1\n V V3 1 0.4145 0.6413 0.4985 1\n V V4 1 0.5821 0.3769 0.9991 1\n O O5 1 0.9976 0.1259 0.3362 1\n O O6 1 0.0986 0.6063 0.4509 1\n O O7 1 0.3931 0.1829 0.9754 1\n O O8 1 0.5155 0.5788 0.8183 1\n O O9 1 0.6080 0.4450 0.3363 1\n O O10 1 0.5455 0.8472 0.4278 1\n O O11 1 0.8833 0.3031 0.8616 1\n O O12 1 0.0103 0.9066 0.8493 1\n", + "output": "data_image0\n_chemical_formula_structural MgMnV3O7\n_chemical_formula_sum \"Mg1 Mn1 V3 O7\"\n_cell_length_a 5.6028\n_cell_length_b 7.0858\n_cell_length_c 5.4055\n_cell_angle_alpha 91.2837\n_cell_angle_beta 90.1436\n_cell_angle_gamma 87.4209\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.9177 0.3735 0.5056 1.0000\n Mn Mn1 1.0000 0.9016 0.8719 0.4902 1.0000\n V V1 1.0000 0.0801 0.1074 0.0095 1.0000\n V V2 1.0000 0.4145 0.6413 0.4985 1.0000\n V V3 1.0000 0.5821 0.3769 0.9991 1.0000\n O O1 1.0000 0.9976 0.1259 0.3362 1.0000\n O O2 1.0000 0.0986 0.6063 0.4509 1.0000\n O O3 1.0000 0.3931 0.1829 0.9754 1.0000\n O O4 1.0000 0.5155 0.5788 0.8183 1.0000\n O O5 1.0000 0.6080 0.4450 0.3363 1.0000\n O O6 1.0000 0.8833 0.3031 0.8616 1.0000\n O O7 1.0000 0.0103 0.9066 0.8493 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMnCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9332\n_cell_length_b 5.8160\n_cell_length_c 5.9158\n_cell_angle_alpha 61.3231\n_cell_angle_beta 61.3682\n_cell_angle_gamma 57.4136\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnCo3O8\n_chemical_formula_sum 'Mg1 Mn1 Co3 O8'\n_cell_volume 144.0194\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Co Co2 1 0.5000 0.0000 0.0000 1\n Co Co3 1 0.0000 0.5000 0.0000 1\n Co Co4 1 0.5000 0.5000 0.0000 1\n O O5 1 0.2581 0.2556 0.7826 1\n O O6 1 0.7176 0.2309 0.7965 1\n O O7 1 0.2556 0.7339 0.7885 1\n O O8 1 0.7138 0.7268 0.8128 1\n O O9 1 0.2862 0.2732 0.1872 1\n O O10 1 0.7444 0.2661 0.2115 1\n O O11 1 0.2824 0.7691 0.2035 1\n O O12 1 0.7419 0.7444 0.2174 1\n", + "output": "data_image0\n_chemical_formula_structural MgMnCo3O7\n_chemical_formula_sum \"Mg1 Mn1 Co3 O7\"\n_cell_length_a 5.9332\n_cell_length_b 5.8160\n_cell_length_c 5.9158\n_cell_angle_alpha 61.3231\n_cell_angle_beta 61.3682\n_cell_angle_gamma 57.4136\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.0000 1.0000\n Co Co3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7176 0.2309 0.7965 1.0000\n O O2 1.0000 0.2556 0.7339 0.7885 1.0000\n O O3 1.0000 0.7138 0.7268 0.8128 1.0000\n O O4 1.0000 0.2862 0.2732 0.1872 1.0000\n O O5 1.0000 0.7444 0.2661 0.2115 1.0000\n O O6 1.0000 0.2824 0.7691 0.2035 1.0000\n O O7 1.0000 0.7419 0.7444 0.2174 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgTe2Mo2W2(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3324\n_cell_length_b 3.3325\n_cell_length_c 38.0960\n_cell_angle_alpha 90.0010\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2Mo2W2(Se2S)2\n_chemical_formula_sum 'Mg1 Te2 Mo2 W2 Se4 S2'\n_cell_volume 366.3777\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6475 0.2196 0.8820 1\n Te Te1 1 0.3334 0.6667 0.7074 1\n Te Te2 1 0.3334 0.6667 0.6077 1\n Mo Mo3 1 0.3334 0.6667 0.0939 1\n Mo Mo4 1 0.6667 0.3334 0.6576 1\n W W5 1 0.3333 0.6666 0.4696 1\n W W6 1 0.6667 0.3334 0.2818 1\n Se Se7 1 0.3334 0.6667 0.3259 1\n Se Se8 1 0.6666 0.3333 0.0501 1\n Se Se9 1 0.6666 0.3333 0.1377 1\n Se Se10 1 0.3334 0.6667 0.2378 1\n S S11 1 0.6666 0.3333 0.4296 1\n S S12 1 0.6667 0.3333 0.5097 1\n", + "output": "data_image0\n_chemical_formula_structural MgTe2Mo2W2Se3S2\n_chemical_formula_sum \"Mg1 Te2 Mo2 W2 Se3 S2\"\n_cell_length_a 3.3324\n_cell_length_b 3.3325\n_cell_length_c 38.0960\n_cell_angle_alpha 90.0010\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0008\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6475 0.2196 0.8820 1.0000\n Te Te1 1.0000 0.3334 0.6667 0.7074 1.0000\n Te Te2 1.0000 0.3334 0.6667 0.6077 1.0000\n Mo Mo1 1.0000 0.3334 0.6667 0.0939 1.0000\n Mo Mo2 1.0000 0.6667 0.3334 0.6576 1.0000\n W W1 1.0000 0.3333 0.6666 0.4696 1.0000\n W W2 1.0000 0.6667 0.3334 0.2818 1.0000\n Se Se1 1.0000 0.3334 0.6667 0.3259 1.0000\n Se Se2 1.0000 0.6666 0.3333 0.1377 1.0000\n Se Se3 1.0000 0.3334 0.6667 0.2378 1.0000\n S S1 1.0000 0.6666 0.3333 0.4296 1.0000\n S S2 1.0000 0.6667 0.3333 0.5097 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgNb2(BO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8183\n_cell_length_b 5.6530\n_cell_length_c 5.8183\n_cell_angle_alpha 95.8098\n_cell_angle_beta 111.8809\n_cell_angle_gamma 122.9859\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNb2(BO4)2\n_chemical_formula_sum 'Mg1 Nb2 B2 O8'\n_cell_volume 137.1154\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.0000 0.0000 1\n Nb Nb1 1 0.1149 0.9038 0.2889 1\n Nb Nb2 1 0.8851 0.0962 0.7111 1\n B B3 1 0.6321 0.4117 0.2796 1\n B B4 1 0.3679 0.5883 0.7204 1\n O O5 1 0.8081 0.4429 0.1348 1\n O O6 1 0.7246 0.8178 0.9313 1\n O O7 1 0.2754 0.1822 0.0687 1\n O O8 1 0.1919 0.5571 0.8652 1\n O O9 1 0.2178 0.2812 0.5633 1\n O O10 1 0.6135 0.1822 0.4068 1\n O O11 1 0.7822 0.7188 0.4367 1\n O O12 1 0.3865 0.8178 0.5932 1\n", + "output": "data_image0\n_chemical_formula_structural MgNb2B2O7\n_chemical_formula_sum \"Mg1 Nb2 B2 O7\"\n_cell_length_a 5.8183\n_cell_length_b 5.6530\n_cell_length_c 5.8183\n_cell_angle_alpha 95.8098\n_cell_angle_beta 111.8809\n_cell_angle_gamma 122.9859\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.1149 0.9038 0.2889 1.0000\n Nb Nb2 1.0000 0.8851 0.0962 0.7111 1.0000\n B B1 1.0000 0.6321 0.4117 0.2796 1.0000\n B B2 1.0000 0.3679 0.5883 0.7204 1.0000\n O O1 1.0000 0.8081 0.4429 0.1348 1.0000\n O O2 1.0000 0.2754 0.1822 0.0687 1.0000\n O O3 1.0000 0.1919 0.5571 0.8652 1.0000\n O O4 1.0000 0.2178 0.2812 0.5633 1.0000\n O O5 1.0000 0.6135 0.1822 0.4068 1.0000\n O O6 1.0000 0.7822 0.7188 0.4367 1.0000\n O O7 1.0000 0.3865 0.8178 0.5932 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgTl2(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0414\n_cell_length_b 8.0414\n_cell_length_c 8.0414\n_cell_angle_alpha 39.6636\n_cell_angle_beta 39.6636\n_cell_angle_gamma 39.6636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTl2(SbO3)2\n_chemical_formula_sum 'Mg1 Tl2 Sb2 O6'\n_cell_volume 190.7509\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.0000 0.0000 1\n Tl Tl1 1 0.6238 0.6238 0.6238 1\n Tl Tl2 1 0.3762 0.3762 0.3762 1\n Sb Sb3 1 0.8317 0.8317 0.8317 1\n Sb Sb4 1 0.1683 0.1683 0.1683 1\n O O5 1 0.8369 0.4448 0.0637 1\n O O6 1 0.4448 0.0637 0.8369 1\n O O7 1 0.0637 0.8369 0.4448 1\n O O8 1 0.1631 0.5552 0.9363 1\n O O9 1 0.9363 0.1631 0.5552 1\n O O10 1 0.5552 0.9363 0.1631 1\n", + "output": "data_image0\n_chemical_formula_structural MgTl2Sb2O5\n_chemical_formula_sum \"Mg1 Tl2 Sb2 O5\"\n_cell_length_a 8.0414\n_cell_length_b 8.0414\n_cell_length_c 8.0414\n_cell_angle_alpha 39.6636\n_cell_angle_beta 39.6636\n_cell_angle_gamma 39.6636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.0000 1.0000\n Tl Tl1 1.0000 0.6238 0.6238 0.6238 1.0000\n Tl Tl2 1.0000 0.3762 0.3762 0.3762 1.0000\n Sb Sb1 1.0000 0.8317 0.8317 0.8317 1.0000\n Sb Sb2 1.0000 0.1683 0.1683 0.1683 1.0000\n O O1 1.0000 0.8369 0.4448 0.0637 1.0000\n O O2 1.0000 0.4448 0.0637 0.8369 1.0000\n O O3 1.0000 0.1631 0.5552 0.9363 1.0000\n O O4 1.0000 0.9363 0.1631 0.5552 1.0000\n O O5 1.0000 0.5552 0.9363 0.1631 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgTe2Mo2W(SeS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3486\n_cell_length_b 3.3485\n_cell_length_c 37.7688\n_cell_angle_alpha 89.9875\n_cell_angle_beta 90.0104\n_cell_angle_gamma 120.0019\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2Mo2W(SeS)2\n_chemical_formula_sum 'Mg1 Te2 Mo2 W1 Se2 S2'\n_cell_volume 366.7458\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 1.0000 0.0004 0.4487 1\n Te Te1 1 0.6666 0.3334 0.5351 1\n Te Te2 1 0.6667 0.3333 0.6363 1\n Mo Mo3 1 0.3333 0.6666 0.1156 1\n Mo Mo4 1 0.6667 0.3332 0.3390 1\n W W5 1 0.3333 0.6667 0.5859 1\n Se Se6 1 0.6666 0.3333 0.0715 1\n Se Se7 1 0.6667 0.3332 0.1597 1\n S S8 1 0.3334 0.6664 0.3798 1\n S S9 1 0.3333 0.6666 0.2991 1\n", + "output": "data_image0\n_chemical_formula_structural MgTeMo2WSe2S2\n_chemical_formula_sum \"Mg1 Te1 Mo2 W1 Se2 S2\"\n_cell_length_a 3.3486\n_cell_length_b 3.3485\n_cell_length_c 37.7688\n_cell_angle_alpha 89.9875\n_cell_angle_beta 90.0104\n_cell_angle_gamma 120.0019\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 1.0000 0.0004 0.4487 1.0000\n Te Te1 1.0000 0.6667 0.3333 0.6363 1.0000\n Mo Mo1 1.0000 0.3333 0.6666 0.1156 1.0000\n Mo Mo2 1.0000 0.6667 0.3332 0.3390 1.0000\n W W1 1.0000 0.3333 0.6667 0.5859 1.0000\n Se Se1 1.0000 0.6666 0.3333 0.0715 1.0000\n Se Se2 1.0000 0.6667 0.3332 0.1597 1.0000\n S S1 1.0000 0.3334 0.6664 0.3798 1.0000\n S S2 1.0000 0.3333 0.6666 0.2991 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgV4O5F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3050\n_cell_length_b 5.4474\n_cell_length_c 8.8828\n_cell_angle_alpha 76.2541\n_cell_angle_beta 90.3290\n_cell_angle_gamma 60.4974\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV4O5F7\n_chemical_formula_sum 'Mg1 V4 O5 F7'\n_cell_volume 214.7171\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0549 0.9059 0.3490 1\n V V1 1 0.7134 0.5361 0.2348 1\n V V2 1 0.4995 0.9752 0.5151 1\n V V3 1 0.2960 0.4846 0.7496 1\n V V4 1 0.0404 0.0087 0.0025 1\n O O5 1 0.9586 0.2289 0.1402 1\n O O6 1 0.4926 0.7648 0.3763 1\n O O7 1 0.4138 0.7618 0.0627 1\n O O8 1 0.4296 0.7069 0.6744 1\n O O9 1 0.4658 0.2054 0.6301 1\n F F10 1 0.9500 0.7316 0.5526 1\n F F11 1 0.9565 0.7402 0.1947 1\n F F12 1 0.5989 0.2127 0.3355 1\n F F13 1 0.5928 0.2246 0.9276 1\n F F14 1 0.0345 0.7539 0.8690 1\n F F15 1 0.0676 0.2826 0.8250 1\n F F16 1 0.0603 0.2262 0.4325 1\n", + "output": "data_image0\n_chemical_formula_structural V4O5F7\n_chemical_formula_sum \"V4 O5 F7\"\n_cell_length_a 5.3050\n_cell_length_b 5.4474\n_cell_length_c 8.8828\n_cell_angle_alpha 76.2541\n_cell_angle_beta 90.3290\n_cell_angle_gamma 60.4974\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.7134 0.5361 0.2348 1.0000\n V V2 1.0000 0.4995 0.9752 0.5151 1.0000\n V V3 1.0000 0.2960 0.4846 0.7496 1.0000\n V V4 1.0000 0.0404 0.0087 0.0025 1.0000\n O O1 1.0000 0.9586 0.2289 0.1402 1.0000\n O O2 1.0000 0.4926 0.7648 0.3763 1.0000\n O O3 1.0000 0.4138 0.7618 0.0627 1.0000\n O O4 1.0000 0.4296 0.7069 0.6744 1.0000\n O O5 1.0000 0.4658 0.2054 0.6301 1.0000\n F F1 1.0000 0.9500 0.7316 0.5526 1.0000\n F F2 1.0000 0.9565 0.7402 0.1947 1.0000\n F F3 1.0000 0.5989 0.2127 0.3355 1.0000\n F F4 1.0000 0.5928 0.2246 0.9276 1.0000\n F F5 1.0000 0.0345 0.7539 0.8690 1.0000\n F F6 1.0000 0.0676 0.2826 0.8250 1.0000\n F F7 1.0000 0.0603 0.2262 0.4325 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgV3OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3365\n_cell_length_b 6.0951\n_cell_length_c 5.2104\n_cell_angle_alpha 95.5303\n_cell_angle_beta 101.3383\n_cell_angle_gamma 95.4058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV3OF11\n_chemical_formula_sum 'Mg1 V3 O1 F11'\n_cell_volume 225.8487\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.1893 0.4910 0.0978 1\n V V1 1 0.0113 0.9992 0.0385 1\n V V2 1 0.3730 0.1582 0.5992 1\n V V3 1 0.6381 0.8279 0.4071 1\n O O4 1 0.1646 0.9902 0.3274 1\n F F5 1 0.0618 0.7050 0.9003 1\n F F6 1 0.2805 0.4185 0.4571 1\n F F7 1 0.2059 0.1856 0.8819 1\n F F8 1 0.4710 0.8623 0.6545 1\n F F9 1 0.4307 0.6854 0.1481 1\n F F10 1 0.5580 0.3120 0.8512 1\n F F11 1 0.5527 0.1075 0.3438 1\n F F12 1 0.7836 0.8601 0.1391 1\n F F13 1 0.7128 0.5765 0.4929 1\n F F14 1 0.8459 0.9877 0.6703 1\n F F15 1 0.9547 0.2961 0.1071 1\n", + "output": "data_image0\n_chemical_formula_structural MgV3OF10\n_chemical_formula_sum \"Mg1 V3 O1 F10\"\n_cell_length_a 7.3365\n_cell_length_b 6.0951\n_cell_length_c 5.2104\n_cell_angle_alpha 95.5303\n_cell_angle_beta 101.3383\n_cell_angle_gamma 95.4058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.1893 0.4910 0.0978 1.0000\n V V1 1.0000 0.0113 0.9992 0.0385 1.0000\n V V2 1.0000 0.3730 0.1581 0.5992 1.0000\n V V3 1.0000 0.6381 0.8279 0.4071 1.0000\n O O1 1.0000 0.1646 0.9902 0.3274 1.0000\n F F1 1.0000 0.0618 0.7050 0.9003 1.0000\n F F2 1.0000 0.2805 0.4185 0.4571 1.0000\n F F3 1.0000 0.2059 0.1856 0.8819 1.0000\n F F4 1.0000 0.4307 0.6854 0.1481 1.0000\n F F5 1.0000 0.5580 0.3120 0.8512 1.0000\n F F6 1.0000 0.5527 0.1075 0.3438 1.0000\n F F7 1.0000 0.7836 0.8601 0.1391 1.0000\n F F8 1.0000 0.7128 0.5765 0.4929 1.0000\n F F9 1.0000 0.8459 0.9877 0.6703 1.0000\n F F10 1.0000 0.9547 0.2961 0.1071 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Eu(BO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3738\n_cell_length_b 6.3738\n_cell_length_c 6.3026\n_cell_angle_alpha 62.6041\n_cell_angle_beta 62.6041\n_cell_angle_gamma 79.3714\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(BO2)3\n_chemical_formula_sum 'Eu2 B6 O12'\n_cell_volume 201.7130\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.7884 0.2116 0.7500 1\n Eu Eu1 1 0.2116 0.7884 0.2500 1\n B B2 1 0.7733 0.2267 0.2500 1\n B B3 1 0.2267 0.7733 0.7500 1\n B B4 1 0.3355 0.2025 0.5909 1\n B B5 1 0.7975 0.6645 0.9091 1\n B B6 1 0.6645 0.7975 0.4091 1\n B B7 1 0.2025 0.3355 0.0909 1\n O O8 1 0.7761 0.0164 0.2082 1\n O O9 1 0.1989 0.3769 0.5111 1\n O O10 1 0.6231 0.8011 0.9889 1\n O O11 1 0.8011 0.6231 0.4889 1\n O O12 1 0.2204 0.5785 0.9937 1\n O O13 1 0.4215 0.7796 0.5063 1\n O O14 1 0.7796 0.4215 0.0063 1\n O O15 1 0.5785 0.2204 0.4937 1\n O O16 1 0.2239 0.9836 0.7918 1\n O O17 1 0.0164 0.7761 0.7082 1\n O O18 1 0.3769 0.1989 0.0111 1\n O O19 1 0.9836 0.2239 0.2918 1\n", + "output": "data_image0\n_chemical_formula_structural Eu2B5O12\n_chemical_formula_sum \"Eu2 B5 O12\"\n_cell_length_a 6.3738\n_cell_length_b 6.3738\n_cell_length_c 6.3026\n_cell_angle_alpha 62.6041\n_cell_angle_beta 62.6041\n_cell_angle_gamma 79.3714\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.7884 0.2116 0.7500 1.0000\n Eu Eu2 1.0000 0.2116 0.7884 0.2500 1.0000\n B B1 1.0000 0.7733 0.2267 0.2500 1.0000\n B B2 1.0000 0.3355 0.2025 0.5909 1.0000\n B B3 1.0000 0.7975 0.6645 0.9091 1.0000\n B B4 1.0000 0.6645 0.7975 0.4091 1.0000\n B B5 1.0000 0.2025 0.3355 0.0909 1.0000\n O O1 1.0000 0.7761 0.0164 0.2082 1.0000\n O O2 1.0000 0.1989 0.3769 0.5111 1.0000\n O O3 1.0000 0.6231 0.8011 0.9889 1.0000\n O O4 1.0000 0.8011 0.6231 0.4889 1.0000\n O O5 1.0000 0.2204 0.5785 0.9937 1.0000\n O O6 1.0000 0.4215 0.7796 0.5063 1.0000\n O O7 1.0000 0.7796 0.4215 0.0063 1.0000\n O O8 1.0000 0.5785 0.2204 0.4937 1.0000\n O O9 1.0000 0.2239 0.9836 0.7918 1.0000\n O O10 1.0000 0.0164 0.7761 0.7082 1.0000\n O O11 1.0000 0.3769 0.1989 0.0111 1.0000\n O O12 1.0000 0.9836 0.2239 0.2918 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm2Mg(BiO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6042\n_cell_length_b 5.7757\n_cell_length_c 7.0464\n_cell_angle_alpha 70.2153\n_cell_angle_beta 71.2169\n_cell_angle_gamma 100.5022\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Mg(BiO4)2\n_chemical_formula_sum 'Sm2 Mg1 Bi2 O8'\n_cell_volume 192.0220\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.3710 0.1222 0.7599 1\n Sm Sm1 1 0.6265 0.8789 0.2483 1\n Mg Mg2 1 0.6764 0.4290 0.1479 1\n Bi Bi3 1 0.0766 0.3288 0.3475 1\n Bi Bi4 1 0.9118 0.6631 0.6785 1\n O O5 1 0.6054 0.2719 0.9347 1\n O O6 1 0.3324 0.0904 0.4060 1\n O O7 1 0.7624 0.5085 0.4058 1\n O O8 1 0.9786 0.2519 0.1064 1\n O O9 1 0.9616 0.7984 0.9341 1\n O O10 1 0.2190 0.4545 0.5683 1\n O O11 1 0.7140 0.9819 0.5678 1\n O O12 1 0.4158 0.6479 0.1066 1\n", + "output": "data_image0\n_chemical_formula_structural Sm2MgBiO8\n_chemical_formula_sum \"Sm2 Mg1 Bi1 O8\"\n_cell_length_a 5.6042\n_cell_length_b 5.7757\n_cell_length_c 7.0464\n_cell_angle_alpha 70.2153\n_cell_angle_beta 71.2169\n_cell_angle_gamma 100.5022\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.3710 0.1222 0.7599 1.0000\n Sm Sm2 1.0000 0.6265 0.8789 0.2483 1.0000\n Mg Mg1 1.0000 0.6764 0.4290 0.1479 1.0000\n Bi Bi1 1.0000 0.0766 0.3288 0.3475 1.0000\n O O1 1.0000 0.6054 0.2719 0.9347 1.0000\n O O2 1.0000 0.3324 0.0904 0.4060 1.0000\n O O3 1.0000 0.7624 0.5085 0.4058 1.0000\n O O4 1.0000 0.9786 0.2519 0.1064 1.0000\n O O5 1.0000 0.9616 0.7984 0.9341 1.0000\n O O6 1.0000 0.2190 0.4545 0.5683 1.0000\n O O7 1.0000 0.7140 0.9819 0.5678 1.0000\n O O8 1.0000 0.4158 0.6479 0.1066 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe4(PO3)12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7215\n_cell_length_b 8.6933\n_cell_length_c 8.8670\n_cell_angle_alpha 90.9746\n_cell_angle_beta 91.8687\n_cell_angle_gamma 90.6173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe4(PO3)12\n_chemical_formula_sum 'Mg1 Fe4 P12 O36'\n_cell_volume 671.7862\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.4810 0.5908 0.9484 1\n Fe Fe1 1 0.8654 0.6485 0.3591 1\n Fe Fe2 1 0.6494 0.3402 0.8191 1\n Fe Fe3 1 0.3690 0.8607 0.6359 1\n Fe Fe4 1 0.1270 0.1418 0.1523 1\n P P5 1 0.6937 0.9859 0.8199 1\n P P6 1 0.7051 0.3109 0.4326 1\n P P7 1 0.8146 0.6975 0.9561 1\n P P8 1 0.8217 0.0139 0.3054 1\n P P9 1 0.0309 0.6819 0.6905 1\n P P10 1 0.1689 0.5081 0.2156 1\n P P11 1 0.2003 0.1827 0.5524 1\n P P12 1 0.2914 0.7942 0.0663 1\n P P13 1 0.3050 0.4931 0.6666 1\n P P14 1 0.4455 0.3323 0.1962 1\n P P15 1 0.5439 0.8279 0.3108 1\n P P16 1 0.9740 0.1774 0.8090 1\n O O17 1 0.6420 0.6944 0.3588 1\n O O18 1 0.9630 0.7052 0.8576 1\n O O19 1 0.8976 0.8801 0.3816 1\n O O20 1 0.9003 0.6327 0.5834 1\n O O21 1 0.0477 0.2039 0.6480 1\n O O22 1 0.0881 0.3710 0.1435 1\n O O23 1 0.0934 0.1266 0.9248 1\n O O24 1 0.0912 0.5980 0.3366 1\n O O25 1 0.1269 0.8178 0.6542 1\n O O26 1 0.1380 0.5347 0.7281 1\n O O27 1 0.1510 0.1477 0.3908 1\n O O28 1 0.1953 0.9153 0.1329 1\n O O29 1 0.2154 0.6234 0.0816 1\n O O30 1 0.2659 0.3580 0.5499 1\n O O31 1 0.3150 0.0900 0.6376 1\n O O32 1 0.3458 0.7848 0.9060 1\n O O33 1 0.3369 0.4588 0.2764 1\n O O34 1 0.3499 0.1963 0.1415 1\n O O35 1 0.3992 0.4331 0.8011 1\n O O36 1 0.4275 0.8950 0.4090 1\n O O37 1 0.3759 0.6250 0.5882 1\n O O38 1 0.4566 0.7664 0.1544 1\n O O39 1 0.5494 0.2764 0.3330 1\n O O40 1 0.8830 0.3167 0.8484 1\n O O41 1 0.5377 0.4167 0.0826 1\n O O42 1 0.6059 0.8989 0.6980 1\n O O43 1 0.9050 0.0878 0.1785 1\n O O44 1 0.6527 0.9612 0.2432 1\n O O45 1 0.6581 0.3431 0.5895 1\n O O46 1 0.6935 0.5909 0.8808 1\n O O47 1 0.7454 0.8675 0.9527 1\n O O48 1 0.7820 0.1425 0.4301 1\n O O49 1 0.8056 0.4229 0.3528 1\n O O50 1 0.8604 0.6672 0.1170 1\n O O51 1 0.8604 0.0343 0.7601 1\n O O52 1 0.6204 0.1214 0.8956 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe4P11O36\n_chemical_formula_sum \"Mg1 Fe4 P11 O36\"\n_cell_length_a 8.7215\n_cell_length_b 8.6933\n_cell_length_c 8.8670\n_cell_angle_alpha 90.9746\n_cell_angle_beta 91.8687\n_cell_angle_gamma 90.6173\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.4810 0.5908 0.9484 1.0000\n Fe Fe1 1.0000 0.8654 0.6485 0.3591 1.0000\n Fe Fe2 1.0000 0.6494 0.3402 0.8191 1.0000\n Fe Fe3 1.0000 0.3690 0.8607 0.6359 1.0000\n Fe Fe4 1.0000 0.1270 0.1418 0.1523 1.0000\n P P1 1.0000 0.6937 0.9859 0.8199 1.0000\n P P2 1.0000 0.7051 0.3109 0.4326 1.0000\n P P3 1.0000 0.8146 0.6975 0.9561 1.0000\n P P4 1.0000 0.8217 0.0139 0.3054 1.0000\n P P5 1.0000 0.0309 0.6819 0.6905 1.0000\n P P6 1.0000 0.1689 0.5081 0.2156 1.0000\n P P7 1.0000 0.2003 0.1827 0.5524 1.0000\n P P8 1.0000 0.2914 0.7942 0.0663 1.0000\n P P9 1.0000 0.3050 0.4931 0.6666 1.0000\n P P10 1.0000 0.4455 0.3323 0.1962 1.0000\n P P11 1.0000 0.5439 0.8279 0.3108 1.0000\n O O1 1.0000 0.6420 0.6944 0.3588 1.0000\n O O2 1.0000 0.9630 0.7052 0.8576 1.0000\n O O3 1.0000 0.8976 0.8801 0.3816 1.0000\n O O4 1.0000 0.9003 0.6327 0.5834 1.0000\n O O5 1.0000 0.0477 0.2039 0.6480 1.0000\n O O6 1.0000 0.0881 0.3710 0.1435 1.0000\n O O7 1.0000 0.0934 0.1266 0.9248 1.0000\n O O8 1.0000 0.0912 0.5980 0.3366 1.0000\n O O9 1.0000 0.1269 0.8178 0.6542 1.0000\n O O10 1.0000 0.1380 0.5347 0.7281 1.0000\n O O11 1.0000 0.1510 0.1477 0.3908 1.0000\n O O12 1.0000 0.1953 0.9153 0.1329 1.0000\n O O13 1.0000 0.2154 0.6234 0.0816 1.0000\n O O14 1.0000 0.2659 0.3580 0.5499 1.0000\n O O15 1.0000 0.3150 0.0900 0.6376 1.0000\n O O16 1.0000 0.3458 0.7848 0.9060 1.0000\n O O17 1.0000 0.3369 0.4588 0.2764 1.0000\n O O18 1.0000 0.3499 0.1963 0.1415 1.0000\n O O19 1.0000 0.3992 0.4331 0.8011 1.0000\n O O20 1.0000 0.4275 0.8950 0.4090 1.0000\n O O21 1.0000 0.3759 0.6250 0.5882 1.0000\n O O22 1.0000 0.4566 0.7664 0.1544 1.0000\n O O23 1.0000 0.5494 0.2764 0.3330 1.0000\n O O24 1.0000 0.8830 0.3167 0.8484 1.0000\n O O25 1.0000 0.5377 0.4167 0.0826 1.0000\n O O26 1.0000 0.6059 0.8989 0.6980 1.0000\n O O27 1.0000 0.9050 0.0878 0.1785 1.0000\n O O28 1.0000 0.6527 0.9612 0.2432 1.0000\n O O29 1.0000 0.6581 0.3431 0.5895 1.0000\n O O30 1.0000 0.6935 0.5909 0.8808 1.0000\n O O31 1.0000 0.7454 0.8675 0.9527 1.0000\n O O32 1.0000 0.7820 0.1425 0.4301 1.0000\n O O33 1.0000 0.8056 0.4229 0.3528 1.0000\n O O34 1.0000 0.8604 0.6672 0.1170 1.0000\n O O35 1.0000 0.8604 0.0343 0.7601 1.0000\n O O36 1.0000 0.6204 0.1214 0.8956 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe5CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2553\n_cell_length_b 6.2553\n_cell_length_c 6.0891\n_cell_angle_alpha 61.8015\n_cell_angle_beta 61.8013\n_cell_angle_gamma 59.9422\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe5CuO8\n_chemical_formula_sum 'Mg1 Fe5 Cu1 O8'\n_cell_volume 172.8405\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.7841 0.7840 0.2098 1\n Fe Fe1 1 0.0807 0.0807 0.9031 1\n Fe Fe2 1 0.1165 0.6415 0.6176 1\n Fe Fe3 1 0.6415 0.1165 0.6176 1\n Fe Fe4 1 0.5697 0.5697 0.1513 1\n Fe Fe5 1 0.5720 0.5720 0.6987 1\n Cu Cu6 1 0.2254 0.2254 0.2759 1\n O O7 1 0.3547 0.3547 0.4380 1\n O O8 1 0.3628 0.3629 0.8716 1\n O O9 1 0.3992 0.8173 0.4040 1\n O O10 1 0.8173 0.3992 0.4040 1\n O O11 1 0.4422 0.8568 0.8449 1\n O O12 1 0.8567 0.4422 0.8449 1\n O O13 1 0.8991 0.8991 0.3660 1\n O O14 1 0.8988 0.8988 0.8318 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe5CuO7\n_chemical_formula_sum \"Mg1 Fe5 Cu1 O7\"\n_cell_length_a 6.2553\n_cell_length_b 6.2553\n_cell_length_c 6.0891\n_cell_angle_alpha 61.8015\n_cell_angle_beta 61.8013\n_cell_angle_gamma 59.9422\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.7841 0.7840 0.2098 1.0000\n Fe Fe1 1.0000 0.0807 0.0807 0.9031 1.0000\n Fe Fe2 1.0000 0.1165 0.6415 0.6176 1.0000\n Fe Fe3 1.0000 0.6415 0.1165 0.6176 1.0000\n Fe Fe4 1.0000 0.5697 0.5697 0.1513 1.0000\n Fe Fe5 1.0000 0.5720 0.5720 0.6987 1.0000\n Cu Cu1 1.0000 0.2254 0.2254 0.2759 1.0000\n O O1 1.0000 0.3547 0.3547 0.4380 1.0000\n O O2 1.0000 0.3628 0.3629 0.8716 1.0000\n O O3 1.0000 0.3992 0.8173 0.4040 1.0000\n O O4 1.0000 0.8173 0.3992 0.4040 1.0000\n O O5 1.0000 0.4422 0.8568 0.8449 1.0000\n O O6 1.0000 0.8567 0.4422 0.8449 1.0000\n O O7 1.0000 0.8991 0.8991 0.3660 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn6(O5F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.1065\n_cell_length_b 6.8425\n_cell_length_c 2.9519\n_cell_angle_alpha 89.9866\n_cell_angle_beta 90.0114\n_cell_angle_gamma 106.6628\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O5F)2\n_chemical_formula_sum 'Mg1 Mn6 O10 F2'\n_cell_volume 214.9117\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8283 0.6636 0.5118 1\n Mn Mn1 1 0.0443 0.0311 0.0105 1\n Mn Mn2 1 0.3427 0.1551 0.5104 1\n Mn Mn3 1 0.0250 0.4971 0.5107 1\n Mn Mn4 1 0.6403 0.3031 0.0112 1\n Mn Mn5 1 0.3282 0.6810 0.0107 1\n Mn Mn6 1 0.6280 0.8315 0.5117 1\n O O7 1 0.1573 0.0588 0.5103 1\n O O8 1 0.0292 0.3213 0.0107 1\n O O9 1 0.9690 0.6629 0.0113 1\n O O10 1 0.6324 0.0125 0.0116 1\n O O11 1 0.5232 0.2854 0.5110 1\n O O12 1 0.2110 0.6274 0.5106 1\n O O13 1 0.4445 0.7077 0.5108 1\n O O14 1 0.7587 0.3639 0.5114 1\n O O15 1 0.6914 0.6778 0.0114 1\n O O16 1 0.3478 0.9792 0.0104 1\n F F17 1 0.3264 0.3539 0.0105 1\n F F18 1 0.9037 0.9639 0.5114 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn6O10F\n_chemical_formula_sum \"Mg1 Mn6 O10 F1\"\n_cell_length_a 11.1065\n_cell_length_b 6.8425\n_cell_length_c 2.9519\n_cell_angle_alpha 89.9866\n_cell_angle_beta 90.0114\n_cell_angle_gamma 106.6628\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8283 0.6636 0.5118 1.0000\n Mn Mn1 1.0000 0.0443 0.0311 0.0105 1.0000\n Mn Mn2 1.0000 0.3427 0.1551 0.5104 1.0000\n Mn Mn3 1.0000 0.0250 0.4971 0.5107 1.0000\n Mn Mn4 1.0000 0.6403 0.3031 0.0113 1.0000\n Mn Mn5 1.0000 0.3282 0.6810 0.0107 1.0000\n Mn Mn6 1.0000 0.6280 0.8315 0.5117 1.0000\n O O1 1.0000 0.1573 0.0588 0.5103 1.0000\n O O2 1.0000 0.0292 0.3213 0.0107 1.0000\n O O3 1.0000 0.9690 0.6629 0.0113 1.0000\n O O4 1.0000 0.6324 0.0125 0.0116 1.0000\n O O5 1.0000 0.5232 0.2854 0.5110 1.0000\n O O6 1.0000 0.2110 0.6274 0.5106 1.0000\n O O7 1.0000 0.4445 0.7077 0.5108 1.0000\n O O8 1.0000 0.7587 0.3639 0.5114 1.0000\n O O9 1.0000 0.6914 0.6778 0.0114 1.0000\n O O10 1.0000 0.3478 0.9792 0.0104 1.0000\n F F1 1.0000 0.3264 0.3539 0.0105 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr4Mg(Co2O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8283\n_cell_length_b 5.8749\n_cell_length_c 10.2898\n_cell_angle_alpha 115.9363\n_cell_angle_beta 115.7992\n_cell_angle_gamma 78.8015\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4Mg(Co2O5)2\n_chemical_formula_sum 'Sr4 Mg1 Co4 O10'\n_cell_volume 285.2552\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5788 0.0881 0.1733 1\n Sr Sr1 1 0.8888 0.4189 0.7626 1\n Sr Sr2 1 0.1597 0.6860 0.1663 1\n Sr Sr3 1 0.3297 0.8206 0.7708 1\n Mg Mg4 1 0.9557 0.4759 0.3213 1\n Co Co5 1 0.7470 0.8204 0.5160 1\n Co Co6 1 0.9637 0.0278 0.9601 1\n Co Co7 1 0.2536 0.1171 0.5198 1\n Co Co8 1 0.4900 0.4437 0.9621 1\n O O9 1 0.6056 0.5589 0.3265 1\n O O10 1 0.3219 0.3453 0.7216 1\n O O11 1 0.5731 0.1178 0.5019 1\n O O12 1 0.8506 0.8292 0.7103 1\n O O13 1 0.8437 0.3693 0.0903 1\n O O14 1 0.2463 0.2437 0.9639 1\n O O15 1 0.0464 0.1472 0.3357 1\n O O16 1 0.7592 0.8011 0.9653 1\n O O17 1 0.0992 0.8090 0.4897 1\n O O18 1 0.2736 0.7610 0.9925 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4MgCo3O10\n_chemical_formula_sum \"Sr4 Mg1 Co3 O10\"\n_cell_length_a 5.8283\n_cell_length_b 5.8749\n_cell_length_c 10.2898\n_cell_angle_alpha 115.9363\n_cell_angle_beta 115.7992\n_cell_angle_gamma 78.8015\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5788 0.0881 0.1733 1.0000\n Sr Sr2 1.0000 0.8888 0.4189 0.7626 1.0000\n Sr Sr3 1.0000 0.1597 0.6860 0.1663 1.0000\n Sr Sr4 1.0000 0.3297 0.8206 0.7708 1.0000\n Mg Mg1 1.0000 0.9557 0.4759 0.3213 1.0000\n Co Co1 1.0000 0.7470 0.8204 0.5160 1.0000\n Co Co2 1.0000 0.9637 0.0278 0.9601 1.0000\n Co Co3 1.0000 0.2536 0.1171 0.5198 1.0000\n O O1 1.0000 0.6056 0.5589 0.3265 1.0000\n O O2 1.0000 0.3219 0.3453 0.7216 1.0000\n O O3 1.0000 0.5731 0.1178 0.5019 1.0000\n O O4 1.0000 0.8506 0.8292 0.7103 1.0000\n O O5 1.0000 0.8437 0.3693 0.0903 1.0000\n O O6 1.0000 0.2463 0.2437 0.9639 1.0000\n O O7 1.0000 0.0464 0.1472 0.3357 1.0000\n O O8 1.0000 0.7592 0.8011 0.9653 1.0000\n O O9 1.0000 0.0992 0.8090 0.4897 1.0000\n O O10 1.0000 0.2736 0.7610 0.9925 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgTi4Bi2O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6818\n_cell_length_b 8.5098\n_cell_length_c 8.0939\n_cell_angle_alpha 85.2489\n_cell_angle_beta 76.8535\n_cell_angle_gamma 77.5066\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi4Bi2O11\n_chemical_formula_sum 'Mg1 Ti4 Bi2 O11'\n_cell_volume 240.9496\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 0.5000 0.5000 1\n Ti Ti1 1 0.6431 0.2133 0.5005 1\n Ti Ti2 1 0.3569 0.7867 0.4995 1\n Ti Ti3 1 0.6587 0.8667 0.8159 1\n Ti Ti4 1 0.3413 0.1333 0.1841 1\n Bi Bi5 1 0.1128 0.6520 0.1224 1\n Bi Bi6 1 0.8872 0.3480 0.8776 1\n O O7 1 0.7103 0.6328 0.9466 1\n O O8 1 0.2897 0.3672 0.0534 1\n O O9 1 0.6451 0.0547 0.6550 1\n O O10 1 0.3549 0.9453 0.3450 1\n O O11 1 0.4823 0.3977 0.6376 1\n O O12 1 0.5177 0.6023 0.3624 1\n O O13 1 0.7930 0.1691 0.2449 1\n O O14 1 0.2070 0.8309 0.7551 1\n O O15 1 0.1477 0.2702 0.4344 1\n O O16 1 0.8523 0.7298 0.5656 1\n O O17 1 0.5000 0.0000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Ti4Bi2O11\n_chemical_formula_sum \"Ti4 Bi2 O11\"\n_cell_length_a 3.6818\n_cell_length_b 8.5098\n_cell_length_c 8.0939\n_cell_angle_alpha 85.2489\n_cell_angle_beta 76.8535\n_cell_angle_gamma 77.5066\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.6431 0.2133 0.5005 1.0000\n Ti Ti2 1.0000 0.3569 0.7867 0.4995 1.0000\n Ti Ti3 1.0000 0.6587 0.8667 0.8159 1.0000\n Ti Ti4 1.0000 0.3413 0.1333 0.1841 1.0000\n Bi Bi1 1.0000 0.1128 0.6520 0.1224 1.0000\n Bi Bi2 1.0000 0.8872 0.3480 0.8776 1.0000\n O O1 1.0000 0.7103 0.6328 0.9466 1.0000\n O O2 1.0000 0.2897 0.3672 0.0534 1.0000\n O O3 1.0000 0.6451 0.0547 0.6550 1.0000\n O O4 1.0000 0.3549 0.9453 0.3450 1.0000\n O O5 1.0000 0.4823 0.3977 0.6376 1.0000\n O O6 1.0000 0.5177 0.6023 0.3624 1.0000\n O O7 1.0000 0.7930 0.1691 0.2449 1.0000\n O O8 1.0000 0.2070 0.8309 0.7551 1.0000\n O O9 1.0000 0.1477 0.2702 0.4344 1.0000\n O O10 1.0000 0.8523 0.7298 0.5656 1.0000\n O O11 1.0000 0.5000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrMg(NiO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4126\n_cell_length_b 6.4930\n_cell_length_c 6.4126\n_cell_angle_alpha 53.9433\n_cell_angle_beta 55.8015\n_cell_angle_gamma 53.9433\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg(NiO2)4\n_chemical_formula_sum 'Sr1 Mg1 Ni4 O8'\n_cell_volume 164.7357\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5013 0.4986 0.5013 1\n Mg Mg1 1 0.8641 0.8287 0.8641 1\n Ni Ni2 1 0.0048 0.0123 0.0048 1\n Ni Ni3 1 0.4969 0.0013 0.4969 1\n Ni Ni4 1 0.4929 0.5013 0.0038 1\n Ni Ni5 1 0.0038 0.5013 0.4929 1\n O O6 1 0.7831 0.2240 0.7831 1\n O O7 1 0.2219 0.2395 0.7222 1\n O O8 1 0.2224 0.7606 0.2224 1\n O O9 1 0.7222 0.2395 0.2219 1\n O O10 1 0.2682 0.2904 0.2682 1\n O O11 1 0.7342 0.7159 0.7342 1\n O O12 1 0.7820 0.7646 0.2542 1\n O O13 1 0.2542 0.7646 0.7820 1\n", + "output": "data_image0\n_chemical_formula_structural SrMgNi4O7\n_chemical_formula_sum \"Sr1 Mg1 Ni4 O7\"\n_cell_length_a 6.4126\n_cell_length_b 6.4930\n_cell_length_c 6.4126\n_cell_angle_alpha 53.9433\n_cell_angle_beta 55.8015\n_cell_angle_gamma 53.9433\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.5013 0.4986 0.5013 1.0000\n Mg Mg1 1.0000 0.8641 0.8287 0.8641 1.0000\n Ni Ni1 1.0000 0.0048 0.0123 0.0048 1.0000\n Ni Ni2 1.0000 0.4969 0.0013 0.4969 1.0000\n Ni Ni3 1.0000 0.4929 0.5013 0.0038 1.0000\n Ni Ni4 1.0000 0.0038 0.5013 0.4929 1.0000\n O O1 1.0000 0.7831 0.2240 0.7831 1.0000\n O O2 1.0000 0.2219 0.2395 0.7222 1.0000\n O O3 1.0000 0.2224 0.7606 0.2224 1.0000\n O O4 1.0000 0.2682 0.2904 0.2682 1.0000\n O O5 1.0000 0.7342 0.7159 0.7342 1.0000\n O O6 1.0000 0.7820 0.7646 0.2542 1.0000\n O O7 1.0000 0.2542 0.7646 0.7820 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb4MgMo2(SO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6343\n_cell_length_b 7.6343\n_cell_length_c 9.3875\n_cell_angle_alpha 94.6858\n_cell_angle_beta 125.7901\n_cell_angle_gamma 100.3952\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4MgMo2(SO)4\n_chemical_formula_sum 'Rb4 Mg1 Mo2 S4 O4'\n_cell_volume 424.3402\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3792 0.3481 0.6598 1\n Rb Rb1 1 0.1883 0.7194 0.8402 1\n Rb Rb2 1 0.6343 0.6860 0.3445 1\n Rb Rb3 1 0.8416 0.2898 0.1555 1\n Mg Mg4 1 0.3981 0.1481 0.2500 1\n Mo Mo5 1 0.8953 0.1453 0.7500 1\n Mo Mo6 1 0.1077 0.8577 0.2500 1\n S S7 1 0.2860 0.2926 0.9909 1\n S S8 1 0.8017 0.2951 0.5091 1\n S S9 1 0.7310 0.7500 0.0331 1\n S S10 1 0.2169 0.6979 0.4669 1\n O O11 1 0.8774 0.9149 0.6792 1\n O O12 1 0.7357 0.1982 0.8208 1\n O O13 1 0.1888 0.1162 0.3180 1\n O O14 1 0.2983 0.8709 0.1820 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4MgMo2S4O3\n_chemical_formula_sum \"Rb4 Mg1 Mo2 S4 O3\"\n_cell_length_a 7.6343\n_cell_length_b 7.6343\n_cell_length_c 9.3875\n_cell_angle_alpha 94.6858\n_cell_angle_beta 125.7901\n_cell_angle_gamma 100.3952\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3792 0.3481 0.6598 1.0000\n Rb Rb2 1.0000 0.1883 0.7194 0.8402 1.0000\n Rb Rb3 1.0000 0.6343 0.6860 0.3445 1.0000\n Rb Rb4 1.0000 0.8416 0.2898 0.1555 1.0000\n Mg Mg1 1.0000 0.3981 0.1481 0.2500 1.0000\n Mo Mo1 1.0000 0.8953 0.1453 0.7500 1.0000\n Mo Mo2 1.0000 0.1077 0.8577 0.2500 1.0000\n S S1 1.0000 0.2860 0.2926 0.9909 1.0000\n S S2 1.0000 0.8017 0.2951 0.5091 1.0000\n S S3 1.0000 0.7310 0.7500 0.0331 1.0000\n S S4 1.0000 0.2169 0.6979 0.4669 1.0000\n O O1 1.0000 0.8774 0.9149 0.6792 1.0000\n O O2 1.0000 0.7357 0.1982 0.8208 1.0000\n O O3 1.0000 0.2983 0.8709 0.1820 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgV5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7925\n_cell_length_b 6.8856\n_cell_length_c 5.8847\n_cell_angle_alpha 74.4909\n_cell_angle_beta 104.8694\n_cell_angle_gamma 95.2376\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgV5O12\n_chemical_formula_sum 'Mg1 V5 O12'\n_cell_volume 256.2516\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0792 0.0648 0.7592 1\n V V1 1 0.2040 0.5827 0.7662 1\n V V2 1 0.3868 0.7786 0.2612 1\n V V3 1 0.6092 0.1923 0.7642 1\n V V4 1 0.7840 0.3746 0.2545 1\n V V5 1 0.9140 0.8965 0.2755 1\n O O6 1 0.0402 0.8080 0.6175 1\n O O7 1 0.0737 0.3613 0.7681 1\n O O8 1 0.1797 0.9411 0.1491 1\n O O9 1 0.3690 0.6267 0.5441 1\n O O10 1 0.3818 0.0760 0.7464 1\n O O11 1 0.3595 0.6259 0.0574 1\n O O12 1 0.6326 0.3573 0.9611 1\n O O13 1 0.6233 0.8982 0.2880 1\n O O14 1 0.6256 0.3316 0.4645 1\n O O15 1 0.8046 0.0228 0.8894 1\n O O16 1 0.8947 0.6062 0.2306 1\n O O17 1 0.9562 0.1832 0.3593 1\n", + "output": "data_image0\n_chemical_formula_structural MgV4O12\n_chemical_formula_sum \"Mg1 V4 O12\"\n_cell_length_a 6.7925\n_cell_length_b 6.8856\n_cell_length_c 5.8847\n_cell_angle_alpha 74.4909\n_cell_angle_beta 104.8694\n_cell_angle_gamma 95.2376\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0792 0.0648 0.7592 1.0000\n V V1 1.0000 0.3868 0.7786 0.2612 1.0000\n V V2 1.0000 0.6092 0.1923 0.7642 1.0000\n V V3 1.0000 0.7840 0.3746 0.2545 1.0000\n V V4 1.0000 0.9140 0.8965 0.2755 1.0000\n O O1 1.0000 0.0402 0.8080 0.6175 1.0000\n O O2 1.0000 0.0737 0.3613 0.7681 1.0000\n O O3 1.0000 0.1797 0.9411 0.1491 1.0000\n O O4 1.0000 0.3690 0.6267 0.5440 1.0000\n O O5 1.0000 0.3818 0.0760 0.7464 1.0000\n O O6 1.0000 0.3595 0.6259 0.0574 1.0000\n O O7 1.0000 0.6326 0.3573 0.9611 1.0000\n O O8 1.0000 0.6233 0.8982 0.2880 1.0000\n O O9 1.0000 0.6256 0.3316 0.4645 1.0000\n O O10 1.0000 0.8046 0.0228 0.8894 1.0000\n O O11 1.0000 0.8947 0.6062 0.2306 1.0000\n O O12 1.0000 0.9562 0.1832 0.3593 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2Mg(NiO2)5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6364\n_cell_length_b 5.0138\n_cell_length_c 5.7462\n_cell_angle_alpha 79.1124\n_cell_angle_beta 111.6757\n_cell_angle_gamma 79.3355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Mg(NiO2)5\n_chemical_formula_sum 'Na2 Mg1 Ni5 O10'\n_cell_volume 192.7826\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8873 0.9978 0.4072 1\n Na Na1 1 0.7274 0.5735 0.2530 1\n Mg Mg2 1 0.3115 0.7851 0.8468 1\n Ni Ni3 1 0.9918 0.0133 0.9885 1\n Ni Ni4 1 0.1890 0.4130 0.1926 1\n Ni Ni5 1 0.3831 0.8141 0.3931 1\n Ni Ni6 1 0.5745 0.2093 0.6144 1\n Ni Ni7 1 0.7876 0.6097 0.7984 1\n O O8 1 0.2441 0.0738 0.0500 1\n O O9 1 0.1366 0.7581 0.3245 1\n O O10 1 0.3337 0.0980 0.5537 1\n O O11 1 0.4376 0.5289 0.2415 1\n O O12 1 0.0498 0.7303 0.8353 1\n O O13 1 0.9320 0.3238 0.1182 1\n O O14 1 0.5015 0.5504 0.7289 1\n O O15 1 0.6294 0.8864 0.4695 1\n O O16 1 0.8264 0.2913 0.6625 1\n O O17 1 0.7622 0.9072 0.9618 1\n", + "output": "data_image0\n_chemical_formula_structural Na2MgNi5O9\n_chemical_formula_sum \"Na2 Mg1 Ni5 O9\"\n_cell_length_a 7.6364\n_cell_length_b 5.0138\n_cell_length_c 5.7462\n_cell_angle_alpha 79.1124\n_cell_angle_beta 111.6757\n_cell_angle_gamma 79.3355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8873 0.9978 0.4072 1.0000\n Na Na2 1.0000 0.7274 0.5735 0.2530 1.0000\n Mg Mg1 1.0000 0.3115 0.7851 0.8468 1.0000\n Ni Ni1 1.0000 0.9918 0.0133 0.9885 1.0000\n Ni Ni2 1.0000 0.1890 0.4130 0.1926 1.0000\n Ni Ni3 1.0000 0.3831 0.8141 0.3931 1.0000\n Ni Ni4 1.0000 0.5745 0.2093 0.6144 1.0000\n Ni Ni5 1.0000 0.7876 0.6097 0.7984 1.0000\n O O1 1.0000 0.2441 0.0738 0.0500 1.0000\n O O2 1.0000 0.1366 0.7581 0.3245 1.0000\n O O3 1.0000 0.3337 0.0980 0.5537 1.0000\n O O4 1.0000 0.0498 0.7303 0.8353 1.0000\n O O5 1.0000 0.9320 0.3238 0.1182 1.0000\n O O6 1.0000 0.5015 0.5504 0.7289 1.0000\n O O7 1.0000 0.6294 0.8864 0.4695 1.0000\n O O8 1.0000 0.8264 0.2913 0.6625 1.0000\n O O9 1.0000 0.7622 0.9072 0.9618 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na6MgMo2(NO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7611\n_cell_length_b 6.5219\n_cell_length_c 7.1573\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6MgMo2(NO3)2\n_chemical_formula_sum 'Na6 Mg1 Mo2 N2 O6'\n_cell_volume 268.9129\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5423 0.8321 0.0000 1\n Na Na1 1 0.4871 0.3196 0.2624 1\n Na Na2 1 0.4871 0.3196 0.7376 1\n Na Na3 1 0.0375 0.7072 0.8039 1\n Na Na4 1 0.9794 0.0795 0.5000 1\n Na Na5 1 0.0375 0.7072 0.1961 1\n Mg Mg6 1 0.8915 0.5386 0.5000 1\n Mo Mo7 1 0.4776 0.8056 0.5000 1\n Mo Mo8 1 0.9925 0.2056 0.0000 1\n N N9 1 0.6947 0.1681 0.0000 1\n N N10 1 0.1571 0.7529 0.5000 1\n O O11 1 0.6660 0.6414 0.6955 1\n O O12 1 0.0676 0.3448 0.7764 1\n O O13 1 0.0676 0.3448 0.2235 1\n O O14 1 0.6660 0.6414 0.3045 1\n O O15 1 0.1413 0.9504 0.0000 1\n O O16 1 0.5662 0.0993 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Na6MgMo2N2O5\n_chemical_formula_sum \"Na6 Mg1 Mo2 N2 O5\"\n_cell_length_a 5.7611\n_cell_length_b 6.5219\n_cell_length_c 7.1573\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.5101\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5423 0.8321 0.0000 1.0000\n Na Na2 1.0000 0.4871 0.3196 0.2624 1.0000\n Na Na3 1.0000 0.4871 0.3196 0.7376 1.0000\n Na Na4 1.0000 0.0375 0.7072 0.8039 1.0000\n Na Na5 1.0000 0.9794 0.0795 0.5000 1.0000\n Na Na6 1.0000 0.0375 0.7072 0.1961 1.0000\n Mg Mg1 1.0000 0.8915 0.5386 0.5000 1.0000\n Mo Mo1 1.0000 0.4776 0.8056 0.5000 1.0000\n Mo Mo2 1.0000 0.9925 0.2056 0.0000 1.0000\n N N1 1.0000 0.6947 0.1681 0.0000 1.0000\n N N2 1.0000 0.1571 0.7529 0.5000 1.0000\n O O1 1.0000 0.6660 0.6414 0.6955 1.0000\n O O2 1.0000 0.0676 0.3448 0.7764 1.0000\n O O3 1.0000 0.0676 0.3448 0.2235 1.0000\n O O4 1.0000 0.6660 0.6414 0.3045 1.0000\n O O5 1.0000 0.1413 0.9504 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe4(TeO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3070\n_cell_length_b 5.3046\n_cell_length_c 9.0080\n_cell_angle_alpha 89.9975\n_cell_angle_beta 89.9972\n_cell_angle_gamma 76.3509\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe4(TeO6)2\n_chemical_formula_sum 'Mg1 Fe4 Te2 O12'\n_cell_volume 246.4289\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8103 0.8112 0.5000 1\n Fe Fe1 1 0.0895 0.0899 0.3164 1\n Fe Fe2 1 0.4959 0.4968 0.8412 1\n Fe Fe3 1 0.0895 0.0899 0.6836 1\n Fe Fe4 1 0.4960 0.4969 0.1587 1\n Te Te5 1 0.9270 0.9283 -0.0000 1\n Te Te6 1 0.4739 0.4744 0.5000 1\n O O7 1 0.6400 0.6412 0.6521 1\n O O8 1 0.3257 0.3255 0.6632 1\n O O9 1 0.6400 0.6412 0.3479 1\n O O10 1 0.1792 0.8039 0.1562 1\n O O11 1 0.8040 0.1811 0.1561 1\n O O12 1 0.8040 0.1811 0.8439 1\n O O13 1 0.3529 0.3526 0.0000 1\n O O14 1 0.1833 0.7911 0.5000 1\n O O15 1 0.7910 0.1843 0.5000 1\n O O16 1 0.1792 0.8039 0.8438 1\n O O17 1 0.3256 0.3255 0.3368 1\n O O18 1 0.6983 0.7007 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe4Te2O11\n_chemical_formula_sum \"Mg1 Fe4 Te2 O11\"\n_cell_length_a 5.3070\n_cell_length_b 5.3046\n_cell_length_c 9.0080\n_cell_angle_alpha 89.9975\n_cell_angle_beta 89.9972\n_cell_angle_gamma 76.3509\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8103 0.8112 0.5000 1.0000\n Fe Fe1 1.0000 0.0895 0.0899 0.3164 1.0000\n Fe Fe2 1.0000 0.4959 0.4968 0.8412 1.0000\n Fe Fe3 1.0000 0.0895 0.0899 0.6836 1.0000\n Fe Fe4 1.0000 0.4960 0.4969 0.1587 1.0000\n Te Te1 1.0000 0.9270 0.9283 1.0000 1.0000\n Te Te2 1.0000 0.4739 0.4744 0.5000 1.0000\n O O1 1.0000 0.6400 0.6412 0.6521 1.0000\n O O2 1.0000 0.3257 0.3255 0.6632 1.0000\n O O3 1.0000 0.6400 0.6412 0.3479 1.0000\n O O4 1.0000 0.1792 0.8039 0.1562 1.0000\n O O5 1.0000 0.8040 0.1811 0.8439 1.0000\n O O6 1.0000 0.3529 0.3526 0.0000 1.0000\n O O7 1.0000 0.1833 0.7911 0.5000 1.0000\n O O8 1.0000 0.7910 0.1843 0.5000 1.0000\n O O9 1.0000 0.1792 0.8039 0.8438 1.0000\n O O10 1.0000 0.3256 0.3255 0.3368 1.0000\n O O11 1.0000 0.6983 0.7007 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn5Cr2O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3587\n_cell_length_b 5.2550\n_cell_length_c 9.9536\n_cell_angle_alpha 83.0436\n_cell_angle_beta 96.6178\n_cell_angle_gamma 56.9472\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn5Cr2O12\n_chemical_formula_sum 'Mg1 Mn5 Cr2 O12'\n_cell_volume 227.6029\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8292 0.2942 0.5141 1\n Mn Mn1 1 0.0813 0.0805 0.2398 1\n Mn Mn2 1 0.0073 0.5472 0.9769 1\n Mn Mn3 1 0.5054 0.0021 0.5136 1\n Mn Mn4 1 0.4172 0.4244 0.2411 1\n Mn Mn5 1 0.5804 0.5652 0.7561 1\n Cr Cr6 1 0.2694 0.2551 0.7515 1\n Cr Cr7 1 0.7466 0.7490 0.2483 1\n O O8 1 0.9841 0.2676 0.8711 1\n O O9 1 0.2543 0.9724 0.6289 1\n O O10 1 0.1044 0.3268 0.3747 1\n O O11 1 0.3636 0.1676 0.1377 1\n O O12 1 0.3155 0.5181 0.8534 1\n O O13 1 0.5408 0.2972 0.6372 1\n O O14 1 0.4658 0.6951 0.3499 1\n O O15 1 0.7367 0.4651 0.1398 1\n O O16 1 0.6006 0.8372 0.8651 1\n O O17 1 0.8338 0.5938 0.6243 1\n O O18 1 0.7442 0.0443 0.3785 1\n O O19 1 0.0231 0.7882 0.1419 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn5Cr2O11\n_chemical_formula_sum \"Mg1 Mn5 Cr2 O11\"\n_cell_length_a 5.3587\n_cell_length_b 5.2550\n_cell_length_c 9.9536\n_cell_angle_alpha 83.0436\n_cell_angle_beta 96.6178\n_cell_angle_gamma 56.9472\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8292 0.2942 0.5141 1.0000\n Mn Mn1 1.0000 0.0813 0.0805 0.2398 1.0000\n Mn Mn2 1.0000 0.0073 0.5472 0.9769 1.0000\n Mn Mn3 1.0000 0.5054 0.0021 0.5136 1.0000\n Mn Mn4 1.0000 0.4172 0.4244 0.2411 1.0000\n Mn Mn5 1.0000 0.5804 0.5652 0.7561 1.0000\n Cr Cr1 1.0000 0.2694 0.2551 0.7515 1.0000\n Cr Cr2 1.0000 0.7466 0.7490 0.2483 1.0000\n O O1 1.0000 0.9841 0.2676 0.8711 1.0000\n O O2 1.0000 0.2543 0.9724 0.6289 1.0000\n O O3 1.0000 0.1044 0.3268 0.3747 1.0000\n O O4 1.0000 0.3636 0.1676 0.1377 1.0000\n O O5 1.0000 0.5408 0.2972 0.6372 1.0000\n O O6 1.0000 0.4658 0.6951 0.3499 1.0000\n O O7 1.0000 0.7367 0.4651 0.1398 1.0000\n O O8 1.0000 0.6006 0.8372 0.8651 1.0000\n O O9 1.0000 0.8338 0.5938 0.6243 1.0000\n O O10 1.0000 0.7442 0.0443 0.3785 1.0000\n O O11 1.0000 0.0231 0.7882 0.1419 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn2(SbO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9059\n_cell_length_b 4.9171\n_cell_length_c 10.2453\n_cell_angle_alpha 89.9915\n_cell_angle_beta 89.9917\n_cell_angle_gamma 87.6250\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn2(SbO3)4\n_chemical_formula_sum 'Mg1 Mn2 Sb4 O12'\n_cell_volume 246.9379\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0001 0.5001 0.7594 1\n Mn Mn1 1 0.9999 0.9999 0.3181 1\n Mn Mn2 1 0.5002 0.5002 0.8827 1\n Sb Sb3 1 0.0001 0.0001 0.0131 1\n Sb Sb4 1 1.0000 0.0000 0.6205 1\n Sb Sb5 1 0.5000 0.5000 0.1749 1\n Sb Sb6 1 0.4999 0.4999 0.4858 1\n O O7 1 0.1713 0.7759 0.8685 1\n O O8 1 0.1972 0.7956 0.1610 1\n O O9 1 0.2213 0.8173 0.4790 1\n O O10 1 0.3045 0.2862 0.0298 1\n O O11 1 0.3132 0.3250 0.3290 1\n O O12 1 0.2821 0.3412 0.6338 1\n O O13 1 0.6957 0.7140 0.0299 1\n O O14 1 0.6868 0.6749 0.3290 1\n O O15 1 0.7172 0.6583 0.6340 1\n O O16 1 0.8029 0.2045 0.1610 1\n O O17 1 0.8290 0.2243 0.8685 1\n O O18 1 0.7785 0.1825 0.4790 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn2Sb4O11\n_chemical_formula_sum \"Mg1 Mn2 Sb4 O11\"\n_cell_length_a 4.9059\n_cell_length_b 4.9171\n_cell_length_c 10.2453\n_cell_angle_alpha 89.9915\n_cell_angle_beta 89.9917\n_cell_angle_gamma 87.6250\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0001 0.5001 0.7594 1.0000\n Mn Mn1 1.0000 0.9999 0.9999 0.3181 1.0000\n Mn Mn2 1.0000 0.5002 0.5002 0.8827 1.0000\n Sb Sb1 1.0000 0.0001 0.0001 0.0131 1.0000\n Sb Sb2 1.0000 1.0000 0.0000 0.6205 1.0000\n Sb Sb3 1.0000 0.5000 0.5000 0.1749 1.0000\n Sb Sb4 1.0000 0.4999 0.4999 0.4858 1.0000\n O O1 1.0000 0.1713 0.7759 0.8685 1.0000\n O O2 1.0000 0.1972 0.7956 0.1610 1.0000\n O O3 1.0000 0.2213 0.8173 0.4790 1.0000\n O O4 1.0000 0.3045 0.2862 0.0298 1.0000\n O O5 1.0000 0.3132 0.3250 0.3290 1.0000\n O O6 1.0000 0.2821 0.3412 0.6338 1.0000\n O O7 1.0000 0.6957 0.7140 0.0299 1.0000\n O O8 1.0000 0.7172 0.6583 0.6340 1.0000\n O O9 1.0000 0.8029 0.2045 0.1610 1.0000\n O O10 1.0000 0.8290 0.2243 0.8685 1.0000\n O O11 1.0000 0.7785 0.1825 0.4790 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgFe6O7F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1580\n_cell_length_b 5.0648\n_cell_length_c 8.9717\n_cell_angle_alpha 90.3349\n_cell_angle_beta 87.5889\n_cell_angle_gamma 99.7510\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFe6O7F5\n_chemical_formula_sum 'Mg1 Fe6 O7 F5'\n_cell_volume 230.7912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0063 0.5100 0.3272 1\n Fe Fe1 1 0.9674 0.0040 0.0086 1\n Fe Fe2 1 0.0529 0.0274 0.3329 1\n Fe Fe3 1 0.0113 0.9830 0.6557 1\n Fe Fe4 1 0.5441 0.4009 0.1367 1\n Fe Fe5 1 0.4510 0.5352 0.8327 1\n Fe Fe6 1 0.4434 0.5593 0.5154 1\n O O7 1 0.1705 0.7833 0.4917 1\n O O8 1 0.3084 0.2600 0.9879 1\n O O9 1 0.3364 0.3522 0.3257 1\n O O10 1 0.2975 0.3013 0.6666 1\n O O11 1 0.6737 0.6936 0.0004 1\n O O12 1 0.6741 0.7238 0.6661 1\n O O13 1 0.8394 0.2202 0.1746 1\n F F14 1 0.1416 0.7807 0.1582 1\n F F15 1 0.1660 0.7864 0.8288 1\n F F16 1 0.7180 0.7162 0.3403 1\n F F17 1 0.8420 0.1627 0.8331 1\n F F18 1 0.8561 0.2275 0.4960 1\n", + "output": "data_image0\n_chemical_formula_structural MgFe5O7F5\n_chemical_formula_sum \"Mg1 Fe5 O7 F5\"\n_cell_length_a 5.1580\n_cell_length_b 5.0648\n_cell_length_c 8.9717\n_cell_angle_alpha 90.3349\n_cell_angle_beta 87.5889\n_cell_angle_gamma 99.7510\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0063 0.5100 0.3272 1.0000\n Fe Fe1 1.0000 0.9674 0.0040 0.0086 1.0000\n Fe Fe2 1.0000 0.0529 0.0274 0.3329 1.0000\n Fe Fe3 1.0000 0.5441 0.4009 0.1367 1.0000\n Fe Fe4 1.0000 0.4510 0.5352 0.8327 1.0000\n Fe Fe5 1.0000 0.4434 0.5593 0.5154 1.0000\n O O1 1.0000 0.1705 0.7833 0.4917 1.0000\n O O2 1.0000 0.3084 0.2600 0.9879 1.0000\n O O3 1.0000 0.3364 0.3522 0.3257 1.0000\n O O4 1.0000 0.2975 0.3013 0.6666 1.0000\n O O5 1.0000 0.6737 0.6936 0.0004 1.0000\n O O6 1.0000 0.6741 0.7238 0.6661 1.0000\n O O7 1.0000 0.8394 0.2202 0.1746 1.0000\n F F1 1.0000 0.1416 0.7807 0.1582 1.0000\n F F2 1.0000 0.1660 0.7864 0.8288 1.0000\n F F3 1.0000 0.7180 0.7162 0.3403 1.0000\n F F4 1.0000 0.8420 0.1627 0.8331 1.0000\n F F5 1.0000 0.8561 0.2275 0.4960 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgTi2Tl2W2(O5F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6102\n_cell_length_b 7.5057\n_cell_length_c 7.5057\n_cell_angle_alpha 59.6302\n_cell_angle_beta 58.5638\n_cell_angle_gamma 58.5638\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTi2Tl2W2(O5F)2\n_chemical_formula_sum 'Mg1 Ti2 Tl2 W2 O10 F2'\n_cell_volume 295.6078\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6815 0.7668 0.7668 1\n Ti Ti1 1 0.0117 0.0129 0.0129 1\n Ti Ti2 1 0.4979 0.0276 0.0276 1\n Tl Tl3 1 0.4165 0.4141 0.4141 1\n Tl Tl4 1 0.7505 0.5337 0.5337 1\n W W5 1 0.0038 0.0016 0.5127 1\n W W6 1 0.0038 0.5127 0.0016 1\n O O7 1 0.0518 0.0611 0.6932 1\n O O8 1 0.0518 0.6932 0.0611 1\n O O9 1 0.0422 0.6765 0.6765 1\n O O10 1 0.3230 0.3087 0.9370 1\n O O11 1 0.3230 0.9370 0.3087 1\n O O12 1 0.6783 0.0599 0.6904 1\n O O13 1 0.6783 0.6904 0.0599 1\n O O14 1 0.9122 0.3246 0.3246 1\n O O15 1 0.9571 0.3025 0.9408 1\n O O16 1 0.9571 0.9408 0.3025 1\n F F17 1 0.6873 0.0796 0.0796 1\n F F18 1 0.3423 0.9152 0.9152 1\n", + "output": "data_image0\n_chemical_formula_structural MgTi2Tl2W2O9F2\n_chemical_formula_sum \"Mg1 Ti2 Tl2 W2 O9 F2\"\n_cell_length_a 7.6102\n_cell_length_b 7.5057\n_cell_length_c 7.5057\n_cell_angle_alpha 59.6302\n_cell_angle_beta 58.5638\n_cell_angle_gamma 58.5638\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6815 0.7668 0.7668 1.0000\n Ti Ti1 1.0000 0.0117 0.0129 0.0129 1.0000\n Ti Ti2 1.0000 0.4979 0.0276 0.0276 1.0000\n Tl Tl1 1.0000 0.4165 0.4141 0.4141 1.0000\n Tl Tl2 1.0000 0.7505 0.5337 0.5337 1.0000\n W W1 1.0000 0.0038 0.0016 0.5127 1.0000\n W W2 1.0000 0.0038 0.5127 0.0016 1.0000\n O O1 1.0000 0.0518 0.0611 0.6932 1.0000\n O O2 1.0000 0.0518 0.6932 0.0611 1.0000\n O O3 1.0000 0.0422 0.6765 0.6765 1.0000\n O O4 1.0000 0.3230 0.3087 0.9370 1.0000\n O O5 1.0000 0.3230 0.9370 0.3087 1.0000\n O O6 1.0000 0.6783 0.0599 0.6904 1.0000\n O O7 1.0000 0.6783 0.6904 0.0599 1.0000\n O O8 1.0000 0.9122 0.3246 0.3246 1.0000\n O O9 1.0000 0.9571 0.3025 0.9408 1.0000\n F F1 1.0000 0.6873 0.0796 0.0796 1.0000\n F F2 1.0000 0.3423 0.9152 0.9152 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn6(O2F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2407\n_cell_length_b 5.6842\n_cell_length_c 5.8986\n_cell_angle_alpha 67.5419\n_cell_angle_beta 64.9680\n_cell_angle_gamma 67.5480\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O2F)4\n_chemical_formula_sum 'Mg1 Mn6 O8 F4'\n_cell_volume 223.2097\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5034 0.9782 0.5047 1\n Mn Mn1 1 0.8546 0.6887 0.6867 1\n Mn Mn2 1 0.6899 0.3593 0.3347 1\n Mn Mn3 1 0.2729 0.6014 0.6533 1\n Mn Mn4 1 0.1352 0.2924 0.3120 1\n Mn Mn5 1 0.4958 0.9857 0.0011 1\n Mn Mn6 1 0.0056 0.0299 0.9745 1\n O O7 1 0.6749 0.0324 0.6436 1\n O O8 1 0.3144 0.3389 0.9708 1\n O O9 1 0.9549 0.2419 0.2064 1\n O O10 1 0.0295 0.8014 0.7862 1\n O O11 1 0.4312 0.3810 0.4402 1\n O O12 1 0.3358 0.9325 0.3673 1\n O O13 1 0.6703 0.6410 0.0252 1\n O O14 1 0.0193 0.3300 0.6729 1\n F F15 1 0.3188 0.8964 0.8581 1\n F F16 1 0.6539 0.6051 0.5519 1\n F F17 1 0.6952 0.0727 0.1442 1\n F F18 1 0.0158 0.7196 0.2948 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn6O8F3\n_chemical_formula_sum \"Mg1 Mn6 O8 F3\"\n_cell_length_a 8.2407\n_cell_length_b 5.6842\n_cell_length_c 5.8986\n_cell_angle_alpha 67.5419\n_cell_angle_beta 64.9680\n_cell_angle_gamma 67.5480\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5034 0.9782 0.5047 1.0000\n Mn Mn1 1.0000 0.8546 0.6887 0.6867 1.0000\n Mn Mn2 1.0000 0.6899 0.3593 0.3347 1.0000\n Mn Mn3 1.0000 0.2729 0.6014 0.6533 1.0000\n Mn Mn4 1.0000 0.1352 0.2924 0.3120 1.0000\n Mn Mn5 1.0000 0.4958 0.9857 0.0011 1.0000\n Mn Mn6 1.0000 0.0056 0.0299 0.9745 1.0000\n O O1 1.0000 0.6749 0.0324 0.6436 1.0000\n O O2 1.0000 0.3144 0.3389 0.9708 1.0000\n O O3 1.0000 0.9549 0.2419 0.2064 1.0000\n O O4 1.0000 0.0295 0.8014 0.7862 1.0000\n O O5 1.0000 0.4312 0.3810 0.4402 1.0000\n O O6 1.0000 0.3358 0.9325 0.3673 1.0000\n O O7 1.0000 0.6703 0.6410 0.0252 1.0000\n O O8 1.0000 0.0193 0.3300 0.6729 1.0000\n F F1 1.0000 0.3188 0.8964 0.8581 1.0000\n F F2 1.0000 0.6539 0.6051 0.5519 1.0000\n F F3 1.0000 0.6952 0.0727 0.1442 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgMn6(O2F)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1762\n_cell_length_b 5.9421\n_cell_length_c 5.7716\n_cell_angle_alpha 81.8085\n_cell_angle_beta 74.9420\n_cell_angle_gamma 71.0196\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMn6(O2F)4\n_chemical_formula_sum 'Mg1 Mn6 O8 F4'\n_cell_volume 224.2856\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8200 0.1811 0.6758 1\n Mn Mn1 1 0.8305 0.6764 0.6651 1\n Mn Mn2 1 0.6993 0.4181 0.2417 1\n Mn Mn3 1 0.3294 0.7226 0.6193 1\n Mn Mn4 1 0.1687 0.3162 0.3294 1\n Mn Mn5 1 0.4886 0.0104 0.0290 1\n Mn Mn6 1 0.9778 0.9238 0.0859 1\n O O7 1 0.2969 0.3133 0.0155 1\n O O8 1 0.6484 0.5331 0.5690 1\n O O9 1 0.9537 0.1781 0.3097 1\n O O10 1 0.7189 0.1643 0.0428 1\n O O11 1 0.0077 0.8298 0.7534 1\n O O12 1 0.3479 0.9980 0.3598 1\n O O13 1 0.6814 0.6939 0.0071 1\n O O14 1 0.9900 0.6420 0.3325 1\n F F15 1 0.6123 0.0383 0.6643 1\n F F16 1 0.2863 0.8522 0.9518 1\n F F17 1 0.3723 0.4487 0.3971 1\n F F18 1 0.0384 0.3097 0.6891 1\n", + "output": "data_image0\n_chemical_formula_structural MgMn5O8F4\n_chemical_formula_sum \"Mg1 Mn5 O8 F4\"\n_cell_length_a 7.1762\n_cell_length_b 5.9421\n_cell_length_c 5.7716\n_cell_angle_alpha 81.8085\n_cell_angle_beta 74.9420\n_cell_angle_gamma 71.0196\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8200 0.1811 0.6758 1.0000\n Mn Mn1 1.0000 0.8305 0.6764 0.6651 1.0000\n Mn Mn2 1.0000 0.6993 0.4181 0.2417 1.0000\n Mn Mn3 1.0000 0.3294 0.7226 0.6193 1.0000\n Mn Mn4 1.0000 0.1687 0.3162 0.3294 1.0000\n Mn Mn5 1.0000 0.4886 0.0104 0.0290 1.0000\n O O1 1.0000 0.2969 0.3133 0.0155 1.0000\n O O2 1.0000 0.6484 0.5331 0.5690 1.0000\n O O3 1.0000 0.9537 0.1781 0.3097 1.0000\n O O4 1.0000 0.7189 0.1643 0.0428 1.0000\n O O5 1.0000 0.0077 0.8298 0.7534 1.0000\n O O6 1.0000 0.3479 0.9980 0.3598 1.0000\n O O7 1.0000 0.6814 0.6939 0.0071 1.0000\n O O8 1.0000 0.9900 0.6420 0.3325 1.0000\n F F1 1.0000 0.6123 0.0383 0.6643 1.0000\n F F2 1.0000 0.2863 0.8522 0.9518 1.0000\n F F3 1.0000 0.3723 0.4487 0.3971 1.0000\n F F4 1.0000 0.0384 0.3097 0.6891 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm2Mg(CuO2)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7402\n_cell_length_b 5.7382\n_cell_length_c 7.0321\n_cell_angle_alpha 114.1886\n_cell_angle_beta 114.0394\n_cell_angle_gamma 89.9820\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Mg(CuO2)4\n_chemical_formula_sum 'Sm2 Mg1 Cu4 O8'\n_cell_volume 189.0648\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8753 0.1248 0.7501 1\n Sm Sm1 1 0.1247 0.8754 0.2501 1\n Mg Mg2 1 0.3757 0.6237 0.7498 1\n Cu Cu3 1 0.5145 0.0638 0.0764 1\n Cu Cu4 1 0.5628 0.5133 0.0776 1\n Cu Cu5 1 0.9358 0.4383 0.4238 1\n Cu Cu6 1 0.4865 0.4853 0.4220 1\n O O7 1 0.7272 0.5292 0.9024 1\n O O8 1 0.1751 0.8721 0.9014 1\n O O9 1 0.2697 0.4723 0.1194 1\n O O10 1 0.8498 0.1481 0.1201 1\n O O11 1 0.5275 0.1500 0.3795 1\n O O12 1 0.8525 0.7306 0.3808 1\n O O13 1 0.1271 0.2729 0.5979 1\n O O14 1 0.4710 0.8251 0.5987 1\n", + "output": "data_image0\n_chemical_formula_structural Sm2MgCu4O7\n_chemical_formula_sum \"Sm2 Mg1 Cu4 O7\"\n_cell_length_a 5.7402\n_cell_length_b 5.7382\n_cell_length_c 7.0321\n_cell_angle_alpha 114.1886\n_cell_angle_beta 114.0394\n_cell_angle_gamma 89.9820\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8753 0.1248 0.7501 1.0000\n Sm Sm2 1.0000 0.1247 0.8754 0.2501 1.0000\n Mg Mg1 1.0000 0.3757 0.6237 0.7498 1.0000\n Cu Cu1 1.0000 0.5145 0.0638 0.0764 1.0000\n Cu Cu2 1.0000 0.5628 0.5133 0.0776 1.0000\n Cu Cu3 1.0000 0.9358 0.4383 0.4238 1.0000\n Cu Cu4 1.0000 0.4865 0.4853 0.4220 1.0000\n O O1 1.0000 0.7272 0.5292 0.9024 1.0000\n O O2 1.0000 0.1751 0.8721 0.9014 1.0000\n O O3 1.0000 0.8498 0.1481 0.1201 1.0000\n O O4 1.0000 0.5275 0.1500 0.3795 1.0000\n O O5 1.0000 0.8525 0.7306 0.3808 1.0000\n O O6 1.0000 0.1271 0.2729 0.5979 1.0000\n O O7 1.0000 0.4710 0.8251 0.5987 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2MgFeWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7822\n_cell_length_b 6.7398\n_cell_length_c 6.7809\n_cell_angle_alpha 74.4787\n_cell_angle_beta 130.2687\n_cell_angle_gamma 128.6831\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MgFeWO6\n_chemical_formula_sum 'Ba2 Mg1 Fe1 W1 O6'\n_cell_volume 179.7149\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5001 0.8148 0.3146 1\n Ba Ba1 1 0.5005 0.1856 0.6857 1\n Mg Mg2 1 0.4998 0.4997 0.0002 1\n Fe Fe3 1 0.9995 0.4995 0.4995 1\n W W4 1 0.9997 0.9996 0.0001 1\n O O5 1 0.4877 0.7338 0.7485 1\n O O6 1 0.9862 0.7337 0.2471 1\n O O7 1 0.0132 0.2661 0.7525 1\n O O8 1 0.5118 0.2655 0.2518 1\n O O9 1 0.9989 0.1902 0.1922 1\n O O10 1 0.0026 0.8113 0.8079 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2MgWO6\n_chemical_formula_sum \"Ba2 Mg1 W1 O6\"\n_cell_length_a 6.7822\n_cell_length_b 6.7398\n_cell_length_c 6.7809\n_cell_angle_alpha 74.4787\n_cell_angle_beta 130.2687\n_cell_angle_gamma 128.6831\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5001 0.8148 0.3146 1.0000\n Ba Ba2 1.0000 0.5005 0.1856 0.6857 1.0000\n Mg Mg1 1.0000 0.4998 0.4997 0.0002 1.0000\n W W1 1.0000 0.9997 0.9996 0.0001 1.0000\n O O1 1.0000 0.4877 0.7338 0.7485 1.0000\n O O2 1.0000 0.9862 0.7337 0.2471 1.0000\n O O3 1.0000 0.0132 0.2661 0.7525 1.0000\n O O4 1.0000 0.5118 0.2655 0.2518 1.0000\n O O5 1.0000 0.9989 0.1902 0.1922 1.0000\n O O6 1.0000 0.0026 0.8113 0.8079 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TmMgSb(PbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5150\n_cell_length_b 7.5150\n_cell_length_c 7.5150\n_cell_angle_alpha 45.5179\n_cell_angle_beta 45.5179\n_cell_angle_gamma 45.5179\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmMgSb(PbO3)2\n_chemical_formula_sum 'Tm1 Mg1 Sb1 Pb2 O6'\n_cell_volume 196.8509\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0071 0.0071 0.0071 1\n Mg Mg1 1 0.6402 0.6402 0.6402 1\n Sb Sb2 1 0.4305 0.4305 0.4305 1\n Pb Pb3 1 0.8537 0.8537 0.8537 1\n Pb Pb4 1 0.2672 0.2672 0.2672 1\n O O5 1 0.3879 0.0836 0.6616 1\n O O6 1 0.6616 0.3879 0.0836 1\n O O7 1 0.0836 0.6616 0.3879 1\n O O8 1 0.6943 0.8535 0.2456 1\n O O9 1 0.2456 0.6943 0.8535 1\n O O10 1 0.8535 0.2456 0.6943 1\n", + "output": "data_image0\n_chemical_formula_structural MgSbPb2O6\n_chemical_formula_sum \"Mg1 Sb1 Pb2 O6\"\n_cell_length_a 7.5150\n_cell_length_b 7.5150\n_cell_length_c 7.5150\n_cell_angle_alpha 45.5179\n_cell_angle_beta 45.5179\n_cell_angle_gamma 45.5179\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6402 0.6402 0.6402 1.0000\n Sb Sb1 1.0000 0.4305 0.4305 0.4305 1.0000\n Pb Pb1 1.0000 0.8537 0.8537 0.8537 1.0000\n Pb Pb2 1.0000 0.2672 0.2672 0.2672 1.0000\n O O1 1.0000 0.3879 0.0836 0.6616 1.0000\n O O2 1.0000 0.6616 0.3879 0.0836 1.0000\n O O3 1.0000 0.0836 0.6616 0.3879 1.0000\n O O4 1.0000 0.6943 0.8535 0.2456 1.0000\n O O5 1.0000 0.2456 0.6943 0.8535 1.0000\n O O6 1.0000 0.8535 0.2456 0.6943 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2ErMgSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4043\n_cell_length_b 7.4065\n_cell_length_c 7.4043\n_cell_angle_alpha 49.6214\n_cell_angle_beta 49.6274\n_cell_angle_gamma 49.6214\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ErMgSbO6\n_chemical_formula_sum 'Ba2 Er1 Mg1 Sb1 O6'\n_cell_volume 216.6788\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7232 0.7222 0.7232 1\n Ba Ba1 1 0.1748 0.1739 0.1748 1\n Er Er2 1 0.9967 0.9963 0.9967 1\n Mg Mg3 1 0.4013 0.4004 0.4013 1\n Sb Sb4 1 0.5503 0.5503 0.5503 1\n O O5 1 0.2883 0.7586 0.7575 1\n O O6 1 0.2298 0.7589 0.2298 1\n O O7 1 0.7581 0.2899 0.7581 1\n O O8 1 0.2299 0.2291 0.7598 1\n O O9 1 0.7598 0.2291 0.2299 1\n O O10 1 0.7575 0.7586 0.2883 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2ErMgSbO5\n_chemical_formula_sum \"Ba2 Er1 Mg1 Sb1 O5\"\n_cell_length_a 7.4043\n_cell_length_b 7.4065\n_cell_length_c 7.4043\n_cell_angle_alpha 49.6214\n_cell_angle_beta 49.6274\n_cell_angle_gamma 49.6214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7232 0.7222 0.7232 1.0000\n Ba Ba2 1.0000 0.1748 0.1739 0.1748 1.0000\n Er Er1 1.0000 0.9967 0.9963 0.9967 1.0000\n Mg Mg1 1.0000 0.4013 0.4004 0.4013 1.0000\n Sb Sb1 1.0000 0.5503 0.5503 0.5503 1.0000\n O O1 1.0000 0.2883 0.7586 0.7575 1.0000\n O O2 1.0000 0.2298 0.7589 0.2298 1.0000\n O O3 1.0000 0.7581 0.2899 0.7581 1.0000\n O O4 1.0000 0.7598 0.2291 0.2299 1.0000\n O O5 1.0000 0.7575 0.7586 0.2883 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8328\n_cell_length_b 8.3033\n_cell_length_c 8.9239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al16 O24'\n_cell_volume 358.1016\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.6769 0.1522 0.2070 1\n Al Al1 1 0.8231 0.6522 0.7070 1\n Al Al2 1 0.6836 0.8399 0.0161 1\n Al Al3 1 0.8164 0.3399 0.5161 1\n Al Al4 1 0.3164 0.1601 0.5161 1\n Al Al5 1 0.1732 0.0303 0.0064 1\n Al Al6 1 0.6862 0.1540 0.7942 1\n Al Al7 1 0.1862 0.3460 0.7942 1\n Al Al8 1 0.3138 0.8460 0.2942 1\n Al Al9 1 0.8268 0.9697 0.5064 1\n Al Al10 1 0.6732 0.4697 0.0064 1\n Al Al11 1 0.1769 0.3478 0.2070 1\n Al Al12 1 0.3231 0.8478 0.7070 1\n Al Al13 1 0.8138 0.6540 0.2942 1\n Al Al14 1 0.3268 0.5303 0.5064 1\n Al Al15 1 0.1836 0.6601 0.0161 1\n O O16 1 0.9780 0.5122 0.1416 1\n O O17 1 0.3431 0.8388 0.9060 1\n O O18 1 0.0201 0.8243 0.1353 1\n O O19 1 0.4813 0.6684 0.6474 1\n O O20 1 0.8431 0.6612 0.9060 1\n O O21 1 0.3432 0.1684 0.8804 1\n O O22 1 0.9799 0.1757 0.6353 1\n O O23 1 0.1569 0.3388 0.4060 1\n O O24 1 0.9813 0.8316 0.6474 1\n O O25 1 0.5201 0.6757 0.1353 1\n O O26 1 0.5220 0.0122 0.6416 1\n O O27 1 0.6569 0.1612 0.4060 1\n O O28 1 0.6573 0.5011 0.4118 1\n O O29 1 0.5187 0.3316 0.1474 1\n O O30 1 0.0187 0.1684 0.1474 1\n O O31 1 0.0220 0.4878 0.6416 1\n O O32 1 0.1573 0.9989 0.4118 1\n O O33 1 0.1568 0.6684 0.3804 1\n O O34 1 0.4799 0.3243 0.6353 1\n O O35 1 0.6568 0.8316 0.3804 1\n O O36 1 0.4780 0.9878 0.1416 1\n O O37 1 0.8427 0.0011 0.9118 1\n O O38 1 0.3427 0.4989 0.9118 1\n O O39 1 0.8432 0.3316 0.8804 1\n", + "output": "data_image0\n_chemical_formula_structural Al16O23\n_chemical_formula_sum \"Al16 O23\"\n_cell_length_a 4.8328\n_cell_length_b 8.3033\n_cell_length_c 8.9239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.6769 0.1522 0.2070 1.0000\n Al Al2 1.0000 0.8231 0.6522 0.7070 1.0000\n Al Al3 1.0000 0.6836 0.8399 0.0161 1.0000\n Al Al4 1.0000 0.8164 0.3399 0.5161 1.0000\n Al Al5 1.0000 0.3164 0.1601 0.5161 1.0000\n Al Al6 1.0000 0.1732 0.0303 0.0064 1.0000\n Al Al7 1.0000 0.6862 0.1540 0.7942 1.0000\n Al Al8 1.0000 0.1862 0.3460 0.7942 1.0000\n Al Al9 1.0000 0.3138 0.8460 0.2942 1.0000\n Al Al10 1.0000 0.8268 0.9697 0.5064 1.0000\n Al Al11 1.0000 0.6732 0.4697 0.0064 1.0000\n Al Al12 1.0000 0.1769 0.3478 0.2070 1.0000\n Al Al13 1.0000 0.3231 0.8478 0.7070 1.0000\n Al Al14 1.0000 0.8138 0.6540 0.2942 1.0000\n Al Al15 1.0000 0.3268 0.5303 0.5064 1.0000\n Al Al16 1.0000 0.1836 0.6601 0.0161 1.0000\n O O1 1.0000 0.9780 0.5122 0.1416 1.0000\n O O2 1.0000 0.3431 0.8388 0.9060 1.0000\n O O3 1.0000 0.0201 0.8243 0.1353 1.0000\n O O4 1.0000 0.4813 0.6684 0.6474 1.0000\n O O5 1.0000 0.8431 0.6612 0.9060 1.0000\n O O6 1.0000 0.9799 0.1757 0.6353 1.0000\n O O7 1.0000 0.1569 0.3388 0.4060 1.0000\n O O8 1.0000 0.9813 0.8316 0.6474 1.0000\n O O9 1.0000 0.5201 0.6757 0.1353 1.0000\n O O10 1.0000 0.5220 0.0122 0.6416 1.0000\n O O11 1.0000 0.6569 0.1612 0.4060 1.0000\n O O12 1.0000 0.6573 0.5011 0.4118 1.0000\n O O13 1.0000 0.5187 0.3316 0.1474 1.0000\n O O14 1.0000 0.0187 0.1684 0.1474 1.0000\n O O15 1.0000 0.0220 0.4878 0.6416 1.0000\n O O16 1.0000 0.1573 0.9989 0.4118 1.0000\n O O17 1.0000 0.1568 0.6684 0.3804 1.0000\n O O18 1.0000 0.4799 0.3243 0.6353 1.0000\n O O19 1.0000 0.6568 0.8316 0.3804 1.0000\n O O20 1.0000 0.4780 0.9878 0.1416 1.0000\n O O21 1.0000 0.8427 0.0011 0.9118 1.0000\n O O22 1.0000 0.3427 0.4989 0.9118 1.0000\n O O23 1.0000 0.8432 0.3316 0.8804 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hg3(SCl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8548\n_cell_length_b 7.8548\n_cell_length_c 7.8548\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg3(SCl)2\n_chemical_formula_sum 'Hg6 S4 Cl4'\n_cell_volume 373.0673\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.7500 0.9486 0.1986 1\n Hg Hg1 1 0.3014 0.2500 0.5514 1\n Hg Hg2 1 0.5514 0.3014 0.2500 1\n Hg Hg3 1 0.1986 0.7500 0.9486 1\n Hg Hg4 1 0.9486 0.1986 0.7500 1\n Hg Hg5 1 0.2500 0.5514 0.3014 1\n S S6 1 0.0000 0.9707 0.5000 1\n S S7 1 0.5000 0.0000 0.9707 1\n S S8 1 0.9707 0.5000 0.0000 1\n S S9 1 0.5293 0.5293 0.5293 1\n Cl Cl10 1 -0.0000 0.4806 0.5000 1\n Cl Cl11 1 0.5000 -0.0000 0.4806 1\n Cl Cl12 1 0.0194 0.0194 0.0194 1\n Cl Cl13 1 0.4806 0.5000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Hg6S3Cl4\n_chemical_formula_sum \"Hg6 S3 Cl4\"\n_cell_length_a 7.8548\n_cell_length_b 7.8548\n_cell_length_c 7.8548\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.7500 0.9486 0.1986 1.0000\n Hg Hg2 1.0000 0.3014 0.2500 0.5514 1.0000\n Hg Hg3 1.0000 0.5514 0.3014 0.2500 1.0000\n Hg Hg4 1.0000 0.1986 0.7500 0.9486 1.0000\n Hg Hg5 1.0000 0.9486 0.1986 0.7500 1.0000\n Hg Hg6 1.0000 0.2500 0.5514 0.3014 1.0000\n S S1 1.0000 0.0000 0.9707 0.5000 1.0000\n S S2 1.0000 0.9707 0.5000 0.0000 1.0000\n S S3 1.0000 0.5293 0.5293 0.5293 1.0000\n Cl Cl1 1.0000 0.0000 0.4806 0.5000 1.0000\n Cl Cl2 1.0000 0.5000 0.0000 0.4806 1.0000\n Cl Cl3 1.0000 0.0194 0.0194 0.0194 1.0000\n Cl Cl4 1.0000 0.4806 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NbSeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1358\n_cell_length_b 6.8552\n_cell_length_c 12.7078\n_cell_angle_alpha 81.6172\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSeBr3\n_chemical_formula_sum 'Nb4 Se4 Br12'\n_cell_volume 614.9831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.6343 0.0703 0.8497 1\n Nb Nb1 1 0.6343 0.9297 0.6503 1\n Nb Nb2 1 0.3657 0.9297 0.1503 1\n Nb Nb3 1 0.3657 0.0703 0.3497 1\n Se Se4 1 0.1007 0.1566 0.2017 1\n Se Se5 1 0.8993 0.1566 0.7017 1\n Se Se6 1 0.8993 0.8434 0.7983 1\n Se Se7 1 0.1007 0.8434 0.2983 1\n Br Br8 1 0.7758 0.3634 0.9215 1\n Br Br9 1 0.7758 0.6366 0.5785 1\n Br Br10 1 0.2242 0.6366 0.0785 1\n Br Br11 1 0.2242 0.3634 0.4215 1\n Br Br12 1 0.4308 0.2456 0.6950 1\n Br Br13 1 0.4308 0.7544 0.8050 1\n Br Br14 1 0.5692 0.7544 0.3050 1\n Br Br15 1 0.5692 0.2456 0.1950 1\n Br Br16 1 0.3143 0.1475 0.9600 1\n Br Br17 1 0.6857 0.1475 0.4600 1\n Br Br18 1 0.6857 0.8525 0.0400 1\n Br Br19 1 0.3143 0.8525 0.5400 1\n", + "output": "data_image0\n_chemical_formula_structural Nb4Se3Br12\n_chemical_formula_sum \"Nb4 Se3 Br12\"\n_cell_length_a 7.1358\n_cell_length_b 6.8552\n_cell_length_c 12.7078\n_cell_angle_alpha 81.6172\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.6343 0.0703 0.8497 1.0000\n Nb Nb2 1.0000 0.6343 0.9297 0.6503 1.0000\n Nb Nb3 1.0000 0.3657 0.9297 0.1503 1.0000\n Nb Nb4 1.0000 0.3657 0.0703 0.3497 1.0000\n Se Se1 1.0000 0.1007 0.1566 0.2017 1.0000\n Se Se2 1.0000 0.8993 0.1566 0.7017 1.0000\n Se Se3 1.0000 0.1007 0.8434 0.2983 1.0000\n Br Br1 1.0000 0.7758 0.3634 0.9215 1.0000\n Br Br2 1.0000 0.7758 0.6366 0.5785 1.0000\n Br Br3 1.0000 0.2242 0.6366 0.0785 1.0000\n Br Br4 1.0000 0.2242 0.3634 0.4215 1.0000\n Br Br5 1.0000 0.4308 0.2456 0.6950 1.0000\n Br Br6 1.0000 0.4308 0.7544 0.8050 1.0000\n Br Br7 1.0000 0.5692 0.7544 0.3050 1.0000\n Br Br8 1.0000 0.5692 0.2456 0.1950 1.0000\n Br Br9 1.0000 0.3143 0.1475 0.9600 1.0000\n Br Br10 1.0000 0.6857 0.1475 0.4600 1.0000\n Br Br11 1.0000 0.6857 0.8525 0.0400 1.0000\n Br Br12 1.0000 0.3143 0.8525 0.5400 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hg6S4Br3Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4692\n_cell_length_b 10.4692\n_cell_length_c 10.5942\n_cell_angle_alpha 66.2031\n_cell_angle_beta 66.2031\n_cell_angle_gamma 53.7448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg6S4Br3Cl\n_chemical_formula_sum 'Hg12 S8 Br6 Cl2'\n_cell_volume 835.0849\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1575 0.6944 0.7948 1\n Hg Hg1 1 0.3056 0.8425 0.2052 1\n Hg Hg2 1 0.8425 0.3056 0.2052 1\n Hg Hg3 1 0.6944 0.1575 0.7948 1\n Hg Hg4 1 0.4257 0.4257 0.2253 1\n Hg Hg5 1 0.5743 0.5743 0.7747 1\n Hg Hg6 1 0.2826 0.2826 0.7881 1\n Hg Hg7 1 0.7174 0.7174 0.2119 1\n Hg Hg8 1 0.3677 0.8941 0.4954 1\n Hg Hg9 1 0.1059 0.6323 0.5046 1\n Hg Hg10 1 0.6323 0.1059 0.5046 1\n Hg Hg11 1 0.8941 0.3677 0.4954 1\n S S12 1 0.1762 0.6911 0.2468 1\n S S13 1 0.6911 0.1762 0.2468 1\n S S14 1 0.8238 0.3089 0.7532 1\n S S15 1 0.9524 0.4403 0.2376 1\n S S16 1 0.5597 0.0476 0.7624 1\n S S17 1 0.0476 0.5597 0.7624 1\n S S18 1 0.4403 0.9524 0.2376 1\n S S19 1 0.3089 0.8238 0.7532 1\n Br Br20 1 0.2512 0.2512 0.5020 1\n Br Br21 1 0.7488 0.7488 0.4980 1\n Br Br22 1 0.5000 0.5000 0.5000 1\n Br Br23 1 0.6192 0.6192 0.0104 1\n Br Br24 1 0.3808 0.3808 0.9896 1\n Br Br25 1 0.0000 0.0000 0.5000 1\n Cl Cl26 1 0.1253 0.1253 0.0133 1\n Cl Cl27 1 0.8747 0.8747 0.9867 1\n", + "output": "data_image0\n_chemical_formula_structural Hg12S7Br6Cl2\n_chemical_formula_sum \"Hg12 S7 Br6 Cl2\"\n_cell_length_a 10.4692\n_cell_length_b 10.4692\n_cell_length_c 10.5942\n_cell_angle_alpha 66.2031\n_cell_angle_beta 66.2031\n_cell_angle_gamma 53.7448\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1575 0.6944 0.7948 1.0000\n Hg Hg2 1.0000 0.3056 0.8425 0.2052 1.0000\n Hg Hg3 1.0000 0.8425 0.3056 0.2052 1.0000\n Hg Hg4 1.0000 0.6944 0.1575 0.7948 1.0000\n Hg Hg5 1.0000 0.4257 0.4257 0.2253 1.0000\n Hg Hg6 1.0000 0.5743 0.5743 0.7747 1.0000\n Hg Hg7 1.0000 0.2826 0.2826 0.7881 1.0000\n Hg Hg8 1.0000 0.7174 0.7174 0.2119 1.0000\n Hg Hg9 1.0000 0.3677 0.8941 0.4954 1.0000\n Hg Hg10 1.0000 0.1059 0.6323 0.5046 1.0000\n Hg Hg11 1.0000 0.6323 0.1059 0.5046 1.0000\n Hg Hg12 1.0000 0.8941 0.3677 0.4954 1.0000\n S S1 1.0000 0.1762 0.6911 0.2468 1.0000\n S S2 1.0000 0.8238 0.3089 0.7532 1.0000\n S S3 1.0000 0.9523 0.4403 0.2376 1.0000\n S S4 1.0000 0.5597 0.0477 0.7624 1.0000\n S S5 1.0000 0.0477 0.5597 0.7624 1.0000\n S S6 1.0000 0.4403 0.9524 0.2376 1.0000\n S S7 1.0000 0.3089 0.8238 0.7532 1.0000\n Br Br1 1.0000 0.2512 0.2512 0.5020 1.0000\n Br Br2 1.0000 0.7488 0.7488 0.4980 1.0000\n Br Br3 1.0000 0.5000 0.5000 0.5000 1.0000\n Br Br4 1.0000 0.6192 0.6192 0.0104 1.0000\n Br Br5 1.0000 0.3808 0.3808 0.9896 1.0000\n Br Br6 1.0000 0.0000 0.0000 0.5000 1.0000\n Cl Cl1 1.0000 0.1253 0.1253 0.0133 1.0000\n Cl Cl2 1.0000 0.8747 0.8747 0.9867 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K3H(SeO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2522\n_cell_length_b 8.2522\n_cell_length_c 10.3455\n_cell_angle_alpha 77.4309\n_cell_angle_beta 77.4309\n_cell_angle_gamma 42.8304\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3H(SeO4)2\n_chemical_formula_sum 'K6 H2 Se4 O16'\n_cell_volume 465.6797\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.7572 0.2428 0.2500 1\n K K1 1 0.2428 0.7572 0.7500 1\n K K2 1 0.5390 0.0717 0.6520 1\n K K3 1 0.9283 0.4610 0.8480 1\n K K4 1 0.0717 0.5390 0.1520 1\n K K5 1 0.4610 0.9283 0.3480 1\n H H6 1 0.0000 0.0000 0.0000 1\n H H7 1 0.0000 0.0000 0.5000 1\n Se Se8 1 0.1124 0.6551 0.4613 1\n Se Se9 1 0.3449 0.8876 0.0387 1\n Se Se10 1 0.8876 0.3449 0.5387 1\n Se Se11 1 0.6551 0.1124 0.9613 1\n O O12 1 0.4112 0.3344 0.8814 1\n O O13 1 0.6656 0.5888 0.6186 1\n O O14 1 0.5888 0.6656 0.1186 1\n O O15 1 0.3344 0.4112 0.3814 1\n O O16 1 0.5944 0.0956 0.1253 1\n O O17 1 0.9044 0.4056 0.3747 1\n O O18 1 0.4056 0.9044 0.8747 1\n O O19 1 0.0956 0.5944 0.6253 1\n O O20 1 0.8506 0.8322 0.3997 1\n O O21 1 0.1678 0.1494 0.1003 1\n O O22 1 0.1494 0.1678 0.6003 1\n O O23 1 0.8322 0.8506 0.8997 1\n O O24 1 0.1696 0.8249 0.4385 1\n O O25 1 0.1751 0.8304 0.0615 1\n O O26 1 0.8304 0.1751 0.5615 1\n O O27 1 0.8249 0.1696 0.9385 1\n", + "output": "data_image0\n_chemical_formula_structural K6HSe4O16\n_chemical_formula_sum \"K6 H1 Se4 O16\"\n_cell_length_a 8.2522\n_cell_length_b 8.2522\n_cell_length_c 10.3455\n_cell_angle_alpha 77.4309\n_cell_angle_beta 77.4309\n_cell_angle_gamma 42.8304\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.7572 0.2428 0.2500 1.0000\n K K2 1.0000 0.2428 0.7572 0.7500 1.0000\n K K3 1.0000 0.5390 0.0717 0.6520 1.0000\n K K4 1.0000 0.9283 0.4610 0.8480 1.0000\n K K5 1.0000 0.0717 0.5390 0.1520 1.0000\n K K6 1.0000 0.4610 0.9283 0.3480 1.0000\n H H1 1.0000 0.0000 0.0000 0.0000 1.0000\n Se Se1 1.0000 0.1124 0.6551 0.4613 1.0000\n Se Se2 1.0000 0.3449 0.8876 0.0387 1.0000\n Se Se3 1.0000 0.8876 0.3449 0.5387 1.0000\n Se Se4 1.0000 0.6551 0.1124 0.9613 1.0000\n O O1 1.0000 0.4112 0.3344 0.8814 1.0000\n O O2 1.0000 0.6656 0.5888 0.6186 1.0000\n O O3 1.0000 0.5888 0.6656 0.1186 1.0000\n O O4 1.0000 0.3344 0.4112 0.3814 1.0000\n O O5 1.0000 0.5944 0.0956 0.1253 1.0000\n O O6 1.0000 0.9044 0.4056 0.3747 1.0000\n O O7 1.0000 0.4056 0.9044 0.8747 1.0000\n O O8 1.0000 0.0956 0.5944 0.6253 1.0000\n O O9 1.0000 0.8506 0.8322 0.3997 1.0000\n O O10 1.0000 0.1678 0.1494 0.1003 1.0000\n O O11 1.0000 0.1494 0.1678 0.6003 1.0000\n O O12 1.0000 0.8322 0.8506 0.8997 1.0000\n O O13 1.0000 0.1696 0.8249 0.4385 1.0000\n O O14 1.0000 0.1751 0.8304 0.0615 1.0000\n O O15 1.0000 0.8304 0.1751 0.5615 1.0000\n O O16 1.0000 0.8249 0.1696 0.9385 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CoH9(CN2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3143\n_cell_length_b 7.3143\n_cell_length_c 7.3143\n_cell_angle_alpha 97.4059\n_cell_angle_beta 97.4059\n_cell_angle_gamma 97.4059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoH9(CN2)3\n_chemical_formula_sum 'Co2 H18 C6 N12'\n_cell_volume 380.5645\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5000 0.5000 0.5000 1\n Co Co1 1 0.0000 0.0000 0.0000 1\n H H2 1 0.6494 0.4524 0.2010 1\n H H3 1 0.2010 0.6494 0.4524 1\n H H4 1 0.7990 0.3506 0.5476 1\n H H5 1 0.5476 0.7990 0.3506 1\n H H6 1 0.4349 0.3399 0.1607 1\n H H7 1 0.1607 0.4349 0.3399 1\n H H8 1 0.3399 0.1607 0.4349 1\n H H9 1 0.5651 0.6601 0.8393 1\n H H10 1 0.8393 0.5651 0.6601 1\n H H11 1 0.6601 0.8393 0.5651 1\n H H12 1 0.6020 0.2493 0.2740 1\n H H13 1 0.3506 0.5476 0.7990 1\n H H14 1 0.2493 0.2740 0.6020 1\n H H15 1 0.3980 0.7507 0.7260 1\n H H16 1 0.7260 0.3980 0.7507 1\n H H17 1 0.7507 0.7260 0.3980 1\n H H18 1 0.4524 0.2010 0.6494 1\n H H19 1 0.2740 0.6020 0.2493 1\n C C20 1 0.2257 0.9503 0.1224 1\n C C21 1 0.7743 0.0497 0.8776 1\n C C22 1 0.9503 0.1224 0.2257 1\n C C23 1 0.8776 0.7743 0.0497 1\n C C24 1 0.0497 0.8776 0.7743 1\n C C25 1 0.1224 0.2257 0.9503 1\n N N26 1 0.2599 0.5519 0.3722 1\n N N27 1 0.7401 0.4481 0.6278 1\n N N28 1 0.6278 0.7401 0.4481 1\n N N29 1 0.4481 0.6278 0.7401 1\n N N30 1 0.0772 0.7961 0.6334 1\n N N31 1 0.6334 0.0772 0.7961 1\n N N32 1 0.7961 0.6334 0.0772 1\n N N33 1 0.5519 0.3722 0.2599 1\n N N34 1 0.3666 0.9228 0.2039 1\n N N35 1 0.2039 0.3666 0.9228 1\n N N36 1 0.3722 0.2599 0.5519 1\n N N37 1 0.9228 0.2039 0.3666 1\n", + "output": "data_image0\n_chemical_formula_structural CoH18C6N12\n_chemical_formula_sum \"Co1 H18 C6 N12\"\n_cell_length_a 7.3143\n_cell_length_b 7.3143\n_cell_length_c 7.3143\n_cell_angle_alpha 97.4059\n_cell_angle_beta 97.4059\n_cell_angle_gamma 97.4059\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.6494 0.4524 0.2010 1.0000\n H H2 1.0000 0.2010 0.6494 0.4524 1.0000\n H H3 1.0000 0.7990 0.3506 0.5476 1.0000\n H H4 1.0000 0.5476 0.7990 0.3506 1.0000\n H H5 1.0000 0.4349 0.3399 0.1607 1.0000\n H H6 1.0000 0.1607 0.4349 0.3399 1.0000\n H H7 1.0000 0.3399 0.1607 0.4349 1.0000\n H H8 1.0000 0.5651 0.6601 0.8393 1.0000\n H H9 1.0000 0.8393 0.5651 0.6601 1.0000\n H H10 1.0000 0.6601 0.8393 0.5651 1.0000\n H H11 1.0000 0.6020 0.2493 0.2740 1.0000\n H H12 1.0000 0.3506 0.5476 0.7990 1.0000\n H H13 1.0000 0.2493 0.2740 0.6020 1.0000\n H H14 1.0000 0.3980 0.7507 0.7260 1.0000\n H H15 1.0000 0.7260 0.3980 0.7507 1.0000\n H H16 1.0000 0.7507 0.7260 0.3980 1.0000\n H H17 1.0000 0.4524 0.2010 0.6494 1.0000\n H H18 1.0000 0.2740 0.6020 0.2493 1.0000\n C C1 1.0000 0.2257 0.9503 0.1224 1.0000\n C C2 1.0000 0.7743 0.0497 0.8776 1.0000\n C C3 1.0000 0.9503 0.1224 0.2257 1.0000\n C C4 1.0000 0.8776 0.7743 0.0497 1.0000\n C C5 1.0000 0.0497 0.8776 0.7743 1.0000\n C C6 1.0000 0.1224 0.2257 0.9503 1.0000\n N N1 1.0000 0.2599 0.5519 0.3722 1.0000\n N N2 1.0000 0.7401 0.4481 0.6278 1.0000\n N N3 1.0000 0.6278 0.7401 0.4481 1.0000\n N N4 1.0000 0.4481 0.6278 0.7401 1.0000\n N N5 1.0000 0.0772 0.7961 0.6334 1.0000\n N N6 1.0000 0.6334 0.0772 0.7961 1.0000\n N N7 1.0000 0.7961 0.6334 0.0772 1.0000\n N N8 1.0000 0.5519 0.3722 0.2599 1.0000\n N N9 1.0000 0.3666 0.9228 0.2039 1.0000\n N N10 1.0000 0.2039 0.3666 0.9228 1.0000\n N N11 1.0000 0.3722 0.2599 0.5519 1.0000\n N N12 1.0000 0.9228 0.2039 0.3666 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaH12(BrO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1493\n_cell_length_b 8.1493\n_cell_length_c 4.0754\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaH12(BrO3)2\n_chemical_formula_sum 'Ca1 H12 Br2 O6'\n_cell_volume 234.3926\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 0.0000 0.0000 1\n H H1 1 0.0988 0.4227 0.0906 1\n H H2 1 0.5773 0.6762 0.0906 1\n H H3 1 0.3238 0.9012 0.0906 1\n H H4 1 0.6762 0.5773 0.9094 1\n H H5 1 0.9012 0.3238 0.9094 1\n H H6 1 0.4227 0.0988 0.9094 1\n H H7 1 0.1101 0.7746 0.5177 1\n H H8 1 0.2254 0.3355 0.5177 1\n H H9 1 0.6645 0.8899 0.5177 1\n H H10 1 0.7746 0.1101 0.4823 1\n H H11 1 0.8899 0.6645 0.4823 1\n H H12 1 0.3355 0.2254 0.4823 1\n Br Br13 1 0.3333 0.6667 0.4104 1\n Br Br14 1 0.6667 0.3333 0.5896 1\n O O15 1 0.6994 0.6994 0.0000 1\n O O16 1 0.0000 0.3006 0.0000 1\n O O17 1 0.3006 0.0000 0.0000 1\n O O18 1 0.2063 0.2063 0.5000 1\n O O19 1 0.0000 0.7937 0.5000 1\n O O20 1 0.7937 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural CaH11Br2O6\n_chemical_formula_sum \"Ca1 H11 Br2 O6\"\n_cell_length_a 8.1493\n_cell_length_b 8.1493\n_cell_length_c 4.0754\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.0988 0.4227 0.0906 1.0000\n H H2 1.0000 0.5773 0.6762 0.0906 1.0000\n H H3 1.0000 0.3238 0.9012 0.0906 1.0000\n H H4 1.0000 0.6762 0.5773 0.9094 1.0000\n H H5 1.0000 0.9012 0.3238 0.9094 1.0000\n H H6 1.0000 0.4227 0.0988 0.9094 1.0000\n H H7 1.0000 0.1101 0.7746 0.5177 1.0000\n H H8 1.0000 0.2254 0.3355 0.5177 1.0000\n H H9 1.0000 0.7746 0.1101 0.4823 1.0000\n H H10 1.0000 0.8899 0.6645 0.4823 1.0000\n H H11 1.0000 0.3355 0.2254 0.4823 1.0000\n Br Br1 1.0000 0.3333 0.6667 0.4104 1.0000\n Br Br2 1.0000 0.6667 0.3333 0.5896 1.0000\n O O1 1.0000 0.6994 0.6994 0.0000 1.0000\n O O2 1.0000 0.0000 0.3006 0.0000 1.0000\n O O3 1.0000 0.3006 0.0000 0.0000 1.0000\n O O4 1.0000 0.2063 0.2063 0.5000 1.0000\n O O5 1.0000 0.0000 0.7937 0.5000 1.0000\n O O6 1.0000 0.7937 0.0000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbAl(H2N)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1921\n_cell_length_b 9.1921\n_cell_length_c 4.4534\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAl(H2N)4\n_chemical_formula_sum 'Rb2 Al2 H16 N8'\n_cell_volume 376.2843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5000 0.0000 0.8254 1\n Rb Rb1 1 0.0000 0.5000 0.1746 1\n Al Al2 1 0.0000 0.0000 -0.0000 1\n Al Al3 1 0.5000 0.5000 -0.0000 1\n H H4 1 0.2165 0.2279 0.0143 1\n H H5 1 0.7279 0.2835 0.0143 1\n H H6 1 0.2721 0.7165 0.0143 1\n H H7 1 0.7835 0.7721 0.0143 1\n H H8 1 0.2835 0.2721 0.9857 1\n H H9 1 0.7721 0.2165 0.9857 1\n H H10 1 0.2279 0.7835 0.9857 1\n H H11 1 0.7165 0.7279 0.9857 1\n H H12 1 0.6426 0.3985 0.4205 1\n H H13 1 0.8985 0.8574 0.4205 1\n H H14 1 0.1015 0.1426 0.4205 1\n H H15 1 0.3574 0.6015 0.4205 1\n H H16 1 0.1426 0.8985 0.5795 1\n H H17 1 0.3985 0.3574 0.5795 1\n H H18 1 0.6015 0.6426 0.5795 1\n H H19 1 0.8574 0.1015 0.5795 1\n N N20 1 0.3371 0.5267 0.2529 1\n N N21 1 0.0267 0.1629 0.2529 1\n N N22 1 0.9733 0.8371 0.2529 1\n N N23 1 0.6629 0.4733 0.2529 1\n N N24 1 0.1629 0.9733 0.7471 1\n N N25 1 0.4733 0.3371 0.7471 1\n N N26 1 0.5267 0.6629 0.7471 1\n N N27 1 0.8371 0.0267 0.7471 1\n", + "output": "data_image0\n_chemical_formula_structural RbAl2H16N8\n_chemical_formula_sum \"Rb1 Al2 H16 N8\"\n_cell_length_a 9.1921\n_cell_length_b 9.1921\n_cell_length_c 4.4534\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5000 0.0000 0.8254 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.0000 1.0000\n Al Al2 1.0000 0.5000 0.5000 0.0000 1.0000\n H H1 1.0000 0.2165 0.2279 0.0143 1.0000\n H H2 1.0000 0.7279 0.2835 0.0143 1.0000\n H H3 1.0000 0.2721 0.7165 0.0143 1.0000\n H H4 1.0000 0.7835 0.7721 0.0143 1.0000\n H H5 1.0000 0.2835 0.2721 0.9857 1.0000\n H H6 1.0000 0.7721 0.2165 0.9857 1.0000\n H H7 1.0000 0.2279 0.7835 0.9857 1.0000\n H H8 1.0000 0.7165 0.7279 0.9857 1.0000\n H H9 1.0000 0.6426 0.3985 0.4205 1.0000\n H H10 1.0000 0.8985 0.8574 0.4205 1.0000\n H H11 1.0000 0.1015 0.1426 0.4205 1.0000\n H H12 1.0000 0.3574 0.6015 0.4205 1.0000\n H H13 1.0000 0.1426 0.8985 0.5795 1.0000\n H H14 1.0000 0.3985 0.3574 0.5795 1.0000\n H H15 1.0000 0.6015 0.6426 0.5795 1.0000\n H H16 1.0000 0.8574 0.1015 0.5795 1.0000\n N N1 1.0000 0.3371 0.5267 0.2529 1.0000\n N N2 1.0000 0.0267 0.1629 0.2529 1.0000\n N N3 1.0000 0.9733 0.8371 0.2529 1.0000\n N N4 1.0000 0.6629 0.4733 0.2529 1.0000\n N N5 1.0000 0.1629 0.9733 0.7471 1.0000\n N N6 1.0000 0.4733 0.3371 0.7471 1.0000\n N N7 1.0000 0.5267 0.6629 0.7471 1.0000\n N N8 1.0000 0.8371 0.0267 0.7471 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_OsSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9794\n_cell_length_b 5.9794\n_cell_length_c 5.9794\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsSe2\n_chemical_formula_sum 'Os4 Se8'\n_cell_volume 213.7814\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 -0.0000 0.5000 0.5000 1\n Os Os1 1 0.5000 0.5000 0.0000 1\n Os Os2 1 0.5000 -0.0000 0.5000 1\n Os Os3 1 -0.0000 -0.0000 0.0000 1\n Se Se4 1 0.3782 0.1218 0.8782 1\n Se Se5 1 0.1218 0.8782 0.3782 1\n Se Se6 1 0.8782 0.3782 0.1218 1\n Se Se7 1 0.6218 0.6218 0.6218 1\n Se Se8 1 0.3782 0.3782 0.3782 1\n Se Se9 1 0.1218 0.6218 0.8782 1\n Se Se10 1 0.8782 0.1218 0.6218 1\n Se Se11 1 0.6218 0.8782 0.1218 1\n", + "output": "data_image0\n_chemical_formula_structural Os4Se7\n_chemical_formula_sum \"Os4 Se7\"\n_cell_length_a 5.9794\n_cell_length_b 5.9794\n_cell_length_c 5.9794\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1.0000 0.0000 0.5000 0.5000 1.0000\n Os Os2 1.0000 0.5000 0.5000 0.0000 1.0000\n Os Os3 1.0000 0.5000 0.0000 0.5000 1.0000\n Os Os4 1.0000 0.0000 0.0000 0.0000 1.0000\n Se Se1 1.0000 0.3782 0.1218 0.8782 1.0000\n Se Se2 1.0000 0.1218 0.8782 0.3782 1.0000\n Se Se3 1.0000 0.8782 0.3782 0.1218 1.0000\n Se Se4 1.0000 0.3782 0.3782 0.3782 1.0000\n Se Se5 1.0000 0.1218 0.6218 0.8782 1.0000\n Se Se6 1.0000 0.8782 0.1218 0.6218 1.0000\n Se Se7 1.0000 0.6218 0.8782 0.1218 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiCuPO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2370\n_cell_length_b 5.2545\n_cell_length_c 7.2539\n_cell_angle_alpha 105.0676\n_cell_angle_beta 108.9085\n_cell_angle_gamma 98.1119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuPO4F\n_chemical_formula_sum 'Li2 Cu2 P2 O8 F2'\n_cell_volume 176.7131\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4330 0.0766 0.8088 1\n Li Li1 1 0.5670 0.9234 0.1912 1\n Cu Cu2 1 0.0000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.5000 1\n P P4 1 0.8836 0.5518 0.2411 1\n P P5 1 0.1164 0.4482 0.7589 1\n O O6 1 0.1709 0.2869 0.9141 1\n O O7 1 0.3225 0.3546 0.6538 1\n O O8 1 0.6775 0.6454 0.3462 1\n O O9 1 0.8127 0.3521 0.6038 1\n O O10 1 0.8291 0.7131 0.0859 1\n O O11 1 0.1873 0.6479 0.3962 1\n O O12 1 0.2176 0.7593 0.8771 1\n O O13 1 0.7824 0.2407 0.1229 1\n F F14 1 0.6792 0.8787 0.7471 1\n F F15 1 0.3208 0.1213 0.2529 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Cu2P2O7F2\n_chemical_formula_sum \"Li2 Cu2 P2 O7 F2\"\n_cell_length_a 5.2370\n_cell_length_b 5.2545\n_cell_length_c 7.2539\n_cell_angle_alpha 105.0676\n_cell_angle_beta 108.9085\n_cell_angle_gamma 98.1119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4330 0.0766 0.8088 1.0000\n Li Li2 1.0000 0.5670 0.9234 0.1912 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.5000 1.0000\n P P1 1.0000 0.8836 0.5518 0.2411 1.0000\n P P2 1.0000 0.1164 0.4482 0.7589 1.0000\n O O1 1.0000 0.1709 0.2869 0.9141 1.0000\n O O2 1.0000 0.3225 0.3546 0.6538 1.0000\n O O3 1.0000 0.6775 0.6454 0.3462 1.0000\n O O4 1.0000 0.8127 0.3521 0.6038 1.0000\n O O5 1.0000 0.8291 0.7131 0.0859 1.0000\n O O6 1.0000 0.2176 0.7593 0.8771 1.0000\n O O7 1.0000 0.7824 0.2407 0.1229 1.0000\n F F1 1.0000 0.6792 0.8787 0.7471 1.0000\n F F2 1.0000 0.3208 0.1213 0.2529 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 32 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2FePCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0940\n_cell_length_b 10.6837\n_cell_length_c 10.6836\n_cell_angle_alpha 73.6244\n_cell_angle_beta 87.0221\n_cell_angle_gamma 87.0230\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FePCO7\n_chemical_formula_sum 'Li8 Fe4 P4 C4 O28'\n_cell_volume 556.6760\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7851 0.4002 0.3877 1\n Li Li1 1 0.7851 0.9002 0.8877 1\n Li Li2 1 0.2149 0.5998 0.6123 1\n Li Li3 1 0.2149 0.0998 0.1123 1\n Li Li4 1 0.2149 0.3623 0.8498 1\n Li Li5 1 0.2148 0.8623 0.3498 1\n Li Li6 1 0.7852 0.6377 0.1502 1\n Li Li7 1 0.7852 0.1377 0.6502 1\n Fe Fe8 1 0.7861 0.0516 0.3015 1\n Fe Fe9 1 0.2139 0.9484 0.6985 1\n Fe Fe10 1 0.7863 0.5517 0.8014 1\n Fe Fe11 1 0.2137 0.4483 0.1986 1\n P P12 1 0.7274 0.3372 0.0871 1\n P P13 1 0.7274 0.8371 0.5871 1\n P P14 1 0.2726 0.6628 0.9129 1\n P P15 1 0.2726 0.1629 0.4129 1\n C C16 1 0.7429 0.4049 0.6549 1\n C C17 1 0.7429 0.9049 0.1549 1\n C C18 1 0.2571 0.5951 0.3451 1\n C C19 1 0.2571 0.0951 0.8451 1\n O O20 1 0.9739 0.4349 0.6849 1\n O O21 1 0.9739 0.9349 0.1849 1\n O O22 1 0.0261 0.5651 0.3151 1\n O O23 1 0.0261 0.0651 0.8151 1\n O O24 1 0.4579 0.5420 0.2920 1\n O O25 1 0.4579 0.0420 0.7920 1\n O O26 1 0.5421 0.4580 0.7080 1\n O O27 1 0.5421 0.9580 0.2080 1\n O O28 1 0.1691 0.5790 0.8290 1\n O O29 1 0.1691 0.0790 0.3290 1\n O O30 1 0.8309 0.4210 0.1710 1\n O O31 1 0.8309 0.9210 0.6710 1\n O O32 1 0.4206 0.3473 0.0973 1\n O O33 1 0.4206 0.8473 0.5973 1\n O O34 1 0.5794 0.6527 0.9027 1\n O O35 1 0.5794 0.1527 0.4027 1\n O O36 1 0.7139 0.8320 0.0820 1\n O O37 1 0.7139 0.3320 0.5820 1\n O O38 1 0.2861 0.1680 0.9180 1\n O O39 1 0.2861 0.6680 0.4180 1\n O O40 1 0.1720 0.8060 0.8630 1\n O O41 1 0.1720 0.3060 0.3630 1\n O O42 1 0.1719 0.6130 0.0560 1\n O O43 1 0.1719 0.1130 0.5560 1\n O O44 1 0.8281 0.3870 0.9440 1\n O O45 1 0.8281 0.8870 0.4440 1\n O O46 1 0.8280 0.1940 0.1370 1\n O O47 1 0.8280 0.6940 0.6370 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Fe4P4C4O27\n_chemical_formula_sum \"Li8 Fe4 P4 C4 O27\"\n_cell_length_a 5.0940\n_cell_length_b 10.6837\n_cell_length_c 10.6836\n_cell_angle_alpha 73.6244\n_cell_angle_beta 87.0221\n_cell_angle_gamma 87.0230\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7851 0.4002 0.3877 1.0000\n Li Li2 1.0000 0.7851 0.9002 0.8877 1.0000\n Li Li3 1.0000 0.2149 0.5998 0.6123 1.0000\n Li Li4 1.0000 0.2149 0.0998 0.1123 1.0000\n Li Li5 1.0000 0.2149 0.3623 0.8498 1.0000\n Li Li6 1.0000 0.2148 0.8623 0.3498 1.0000\n Li Li7 1.0000 0.7852 0.6377 0.1502 1.0000\n Li Li8 1.0000 0.7852 0.1377 0.6502 1.0000\n Fe Fe1 1.0000 0.7861 0.0516 0.3015 1.0000\n Fe Fe2 1.0000 0.2139 0.9484 0.6985 1.0000\n Fe Fe3 1.0000 0.7863 0.5517 0.8014 1.0000\n Fe Fe4 1.0000 0.2137 0.4483 0.1986 1.0000\n P P1 1.0000 0.7274 0.3372 0.0871 1.0000\n P P2 1.0000 0.7274 0.8371 0.5871 1.0000\n P P3 1.0000 0.2726 0.6628 0.9129 1.0000\n P P4 1.0000 0.2726 0.1629 0.4129 1.0000\n C C1 1.0000 0.7429 0.4049 0.6549 1.0000\n C C2 1.0000 0.7429 0.9049 0.1549 1.0000\n C C3 1.0000 0.2571 0.5951 0.3451 1.0000\n C C4 1.0000 0.2571 0.0951 0.8451 1.0000\n O O1 1.0000 0.9739 0.4349 0.6849 1.0000\n O O2 1.0000 0.9739 0.9349 0.1849 1.0000\n O O3 1.0000 0.0261 0.5651 0.3151 1.0000\n O O4 1.0000 0.0261 0.0651 0.8151 1.0000\n O O5 1.0000 0.4579 0.5420 0.2920 1.0000\n O O6 1.0000 0.4579 0.0420 0.7920 1.0000\n O O7 1.0000 0.5421 0.4580 0.7080 1.0000\n O O8 1.0000 0.5421 0.9580 0.2080 1.0000\n O O9 1.0000 0.1691 0.5790 0.8290 1.0000\n O O10 1.0000 0.1691 0.0790 0.3290 1.0000\n O O11 1.0000 0.8309 0.4210 0.1710 1.0000\n O O12 1.0000 0.8309 0.9210 0.6710 1.0000\n O O13 1.0000 0.4206 0.8473 0.5973 1.0000\n O O14 1.0000 0.5794 0.6527 0.9027 1.0000\n O O15 1.0000 0.5794 0.1527 0.4027 1.0000\n O O16 1.0000 0.7139 0.8320 0.0820 1.0000\n O O17 1.0000 0.7139 0.3320 0.5820 1.0000\n O O18 1.0000 0.2861 0.1680 0.9180 1.0000\n O O19 1.0000 0.2861 0.6680 0.4180 1.0000\n O O20 1.0000 0.1720 0.8060 0.8630 1.0000\n O O21 1.0000 0.1720 0.3060 0.3630 1.0000\n O O22 1.0000 0.1719 0.6130 0.0560 1.0000\n O O23 1.0000 0.1719 0.1130 0.5560 1.0000\n O O24 1.0000 0.8281 0.3870 0.9440 1.0000\n O O25 1.0000 0.8281 0.8870 0.4440 1.0000\n O O26 1.0000 0.8280 0.1940 0.1370 1.0000\n O O27 1.0000 0.8280 0.6940 0.6370 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMnP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2096\n_cell_length_b 6.2479\n_cell_length_c 7.2723\n_cell_angle_alpha 82.1652\n_cell_angle_beta 69.2506\n_cell_angle_gamma 81.9191\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnP2O7\n_chemical_formula_sum 'Li2 Mn2 P4 O14'\n_cell_volume 260.0811\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7056 0.0085 0.8451 1\n Li Li1 1 0.2944 0.9915 0.1549 1\n Mn Mn2 1 0.8996 0.3529 0.2471 1\n Mn Mn3 1 0.1004 0.6471 0.7529 1\n P P4 1 0.7831 0.8602 0.2411 1\n P P5 1 0.6518 0.6095 0.6425 1\n P P6 1 0.2169 0.1398 0.7589 1\n P P7 1 0.3482 0.3905 0.3575 1\n O O8 1 0.0616 0.9651 0.7584 1\n O O9 1 0.6133 0.9398 0.1372 1\n O O10 1 0.9384 0.0349 0.2416 1\n O O11 1 0.3867 0.0602 0.8628 1\n O O12 1 0.3606 0.2029 0.5304 1\n O O13 1 0.2162 0.3023 0.2435 1\n O O14 1 0.0535 0.3428 0.8410 1\n O O15 1 0.6019 0.3971 0.2210 1\n O O16 1 0.7658 0.3996 0.5519 1\n O O17 1 0.2342 0.6004 0.4481 1\n O O18 1 0.3981 0.6029 0.7790 1\n O O19 1 0.9465 0.6572 0.1590 1\n O O20 1 0.7838 0.6977 0.7565 1\n O O21 1 0.6394 0.7971 0.4696 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn2P4O13\n_chemical_formula_sum \"Li2 Mn2 P4 O13\"\n_cell_length_a 6.2096\n_cell_length_b 6.2479\n_cell_length_c 7.2723\n_cell_angle_alpha 82.1652\n_cell_angle_beta 69.2506\n_cell_angle_gamma 81.9191\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7056 0.0085 0.8451 1.0000\n Li Li2 1.0000 0.2944 0.9915 0.1549 1.0000\n Mn Mn1 1.0000 0.8996 0.3529 0.2471 1.0000\n Mn Mn2 1.0000 0.1004 0.6471 0.7529 1.0000\n P P1 1.0000 0.7831 0.8602 0.2411 1.0000\n P P2 1.0000 0.6518 0.6095 0.6425 1.0000\n P P3 1.0000 0.2169 0.1398 0.7589 1.0000\n P P4 1.0000 0.3482 0.3905 0.3575 1.0000\n O O1 1.0000 0.0616 0.9651 0.7584 1.0000\n O O2 1.0000 0.6133 0.9398 0.1372 1.0000\n O O3 1.0000 0.9384 0.0349 0.2416 1.0000\n O O4 1.0000 0.3867 0.0602 0.8628 1.0000\n O O5 1.0000 0.3606 0.2029 0.5304 1.0000\n O O6 1.0000 0.2162 0.3023 0.2435 1.0000\n O O7 1.0000 0.0535 0.3428 0.8410 1.0000\n O O8 1.0000 0.6019 0.3971 0.2210 1.0000\n O O9 1.0000 0.2342 0.6004 0.4481 1.0000\n O O10 1.0000 0.3981 0.6029 0.7790 1.0000\n O O11 1.0000 0.9465 0.6572 0.1590 1.0000\n O O12 1.0000 0.7838 0.6977 0.7565 1.0000\n O O13 1.0000 0.6394 0.7971 0.4696 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4750\n_cell_length_b 7.4750\n_cell_length_c 9.7725\n_cell_angle_alpha 69.0719\n_cell_angle_beta 69.0719\n_cell_angle_gamma 69.5198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(PO3)4\n_chemical_formula_sum 'Fe2 P8 O24'\n_cell_volume 460.6586\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5000 0.0000 0.0000 1\n Fe Fe1 1 0.0000 0.5000 0.5000 1\n P P2 1 0.7275 0.2746 0.4630 1\n P P3 1 0.7254 0.2725 0.0370 1\n P P4 1 0.6985 0.6637 0.8124 1\n P P5 1 0.2746 0.7275 0.9630 1\n P P6 1 0.2725 0.7254 0.5370 1\n P P7 1 0.3363 0.3015 0.6876 1\n P P8 1 0.6637 0.6985 0.3124 1\n P P9 1 0.3015 0.3363 0.1876 1\n O O10 1 0.8761 0.1404 0.1244 1\n O O11 1 0.1925 0.3569 0.3444 1\n O O12 1 0.8075 0.6431 0.6556 1\n O O13 1 0.8186 0.3188 0.5591 1\n O O14 1 0.3188 0.8186 0.0591 1\n O O15 1 0.4781 0.6413 0.8468 1\n O O16 1 0.3141 0.1515 0.1529 1\n O O17 1 0.2080 0.5272 0.0659 1\n O O18 1 0.5272 0.2080 0.5659 1\n O O19 1 0.3587 0.5219 0.6532 1\n O O20 1 0.1239 0.8596 0.8756 1\n O O21 1 0.3569 0.1925 0.8444 1\n O O22 1 0.8485 0.6859 0.3471 1\n O O23 1 0.1404 0.8761 0.6244 1\n O O24 1 0.8596 0.1239 0.3756 1\n O O25 1 0.6812 0.1814 0.9409 1\n O O26 1 0.6431 0.8075 0.1556 1\n O O27 1 0.1814 0.6812 0.4409 1\n O O28 1 0.6413 0.4781 0.3468 1\n O O29 1 0.4728 0.7920 0.4341 1\n O O30 1 0.7920 0.4728 0.9341 1\n O O31 1 0.6859 0.8485 0.8471 1\n O O32 1 0.5219 0.3587 0.1532 1\n O O33 1 0.1515 0.3141 0.6529 1\n", + "output": "data_image0\n_chemical_formula_structural Fe2P8O23\n_chemical_formula_sum \"Fe2 P8 O23\"\n_cell_length_a 7.4750\n_cell_length_b 7.4750\n_cell_length_c 9.7725\n_cell_angle_alpha 69.0719\n_cell_angle_beta 69.0719\n_cell_angle_gamma 69.5198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.7275 0.2746 0.4630 1.0000\n P P2 1.0000 0.7254 0.2725 0.0370 1.0000\n P P3 1.0000 0.6985 0.6637 0.8124 1.0000\n P P4 1.0000 0.2746 0.7275 0.9630 1.0000\n P P5 1.0000 0.2725 0.7254 0.5370 1.0000\n P P6 1.0000 0.3363 0.3015 0.6876 1.0000\n P P7 1.0000 0.6637 0.6985 0.3124 1.0000\n P P8 1.0000 0.3015 0.3363 0.1876 1.0000\n O O1 1.0000 0.8761 0.1404 0.1244 1.0000\n O O2 1.0000 0.1925 0.3569 0.3444 1.0000\n O O3 1.0000 0.8075 0.6431 0.6556 1.0000\n O O4 1.0000 0.3188 0.8186 0.0591 1.0000\n O O5 1.0000 0.4781 0.6413 0.8468 1.0000\n O O6 1.0000 0.3141 0.1515 0.1529 1.0000\n O O7 1.0000 0.2080 0.5272 0.0659 1.0000\n O O8 1.0000 0.5272 0.2080 0.5659 1.0000\n O O9 1.0000 0.3587 0.5219 0.6532 1.0000\n O O10 1.0000 0.1239 0.8596 0.8756 1.0000\n O O11 1.0000 0.3569 0.1925 0.8444 1.0000\n O O12 1.0000 0.8485 0.6859 0.3471 1.0000\n O O13 1.0000 0.1404 0.8761 0.6244 1.0000\n O O14 1.0000 0.8596 0.1239 0.3756 1.0000\n O O15 1.0000 0.6812 0.1814 0.9409 1.0000\n O O16 1.0000 0.6431 0.8075 0.1556 1.0000\n O O17 1.0000 0.1814 0.6812 0.4409 1.0000\n O O18 1.0000 0.6413 0.4781 0.3468 1.0000\n O O19 1.0000 0.4728 0.7920 0.4341 1.0000\n O O20 1.0000 0.7920 0.4728 0.9341 1.0000\n O O21 1.0000 0.6859 0.8485 0.8471 1.0000\n O O22 1.0000 0.5219 0.3587 0.1532 1.0000\n O O23 1.0000 0.1515 0.3141 0.6529 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ErBH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0183\n_cell_length_b 5.6252\n_cell_length_c 6.8455\n_cell_angle_alpha 114.2597\n_cell_angle_beta 107.0678\n_cell_angle_gamma 89.9997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErBH4\n_chemical_formula_sum 'Er3 B3 H12'\n_cell_volume 133.5614\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0000 0.5439 1.0000 1\n Er Er1 1 0.3359 0.8892 0.6717 1\n Er Er2 1 0.6641 0.2174 0.3283 1\n B B3 1 1.0000 0.0547 0.0000 1\n B B4 1 0.3345 0.3862 0.6693 1\n B B5 1 0.6655 0.7169 0.3307 1\n H H6 1 0.9084 0.0936 0.8168 1\n H H7 1 0.0916 0.2769 0.1832 1\n H H8 1 0.7449 0.9183 0.0000 1\n H H9 1 0.2551 0.9183 1.0000 1\n H H10 1 0.0798 0.5184 0.6728 1\n H H11 1 0.9203 0.8456 0.3272 1\n H H12 1 0.4201 0.3338 0.8401 1\n H H13 1 0.5800 0.4937 0.1599 1\n H H14 1 0.5931 0.5184 0.6728 1\n H H15 1 0.4069 0.8456 0.3272 1\n H H16 1 0.2417 0.1764 0.4834 1\n H H17 1 0.7583 0.6930 0.5166 1\n", + "output": "data_image0\n_chemical_formula_structural Er3B3H11\n_chemical_formula_sum \"Er3 B3 H11\"\n_cell_length_a 4.0183\n_cell_length_b 5.6252\n_cell_length_c 6.8455\n_cell_angle_alpha 114.2597\n_cell_angle_beta 107.0678\n_cell_angle_gamma 89.9997\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 0.0000 0.5439 1.0000 1.0000\n Er Er2 1.0000 0.3359 0.8892 0.6717 1.0000\n Er Er3 1.0000 0.6641 0.2174 0.3283 1.0000\n B B1 1.0000 1.0000 0.0547 0.0000 1.0000\n B B2 1.0000 0.3345 0.3862 0.6693 1.0000\n B B3 1.0000 0.6655 0.7169 0.3307 1.0000\n H H1 1.0000 0.9084 0.0936 0.8168 1.0000\n H H2 1.0000 0.0916 0.2769 0.1832 1.0000\n H H3 1.0000 0.7449 0.9183 1e-06 1.0000\n H H4 1.0000 0.2551 0.9183 1.0000 1.0000\n H H5 1.0000 0.0798 0.5184 0.6728 1.0000\n H H6 1.0000 0.9203 0.8456 0.3272 1.0000\n H H7 1.0000 0.4201 0.3338 0.8401 1.0000\n H H8 1.0000 0.5800 0.4937 0.1599 1.0000\n H H9 1.0000 0.5931 0.5184 0.6728 1.0000\n H H10 1.0000 0.2417 0.1764 0.4834 1.0000\n H H11 1.0000 0.7583 0.6930 0.5166 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5015\n_cell_length_b 7.5015\n_cell_length_c 9.3817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe6 P6 O24'\n_cell_volume 457.2039\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.4451 0.3849 0.5273 1\n Fe Fe1 1 0.0602 0.6151 0.0273 1\n Fe Fe2 1 0.6151 0.0602 0.5273 1\n Fe Fe3 1 0.5549 0.9398 0.0273 1\n Fe Fe4 1 0.9398 0.5549 0.5273 1\n Fe Fe5 1 0.3849 0.4451 0.0273 1\n P P6 1 0.6667 0.3333 0.8256 1\n P P7 1 0.3333 0.6667 0.3256 1\n P P8 1 0.6667 0.3333 0.2173 1\n P P9 1 0.3333 0.6667 0.7173 1\n P P10 1 0.0000 0.0000 0.4770 1\n P P11 1 0.0000 0.0000 0.9770 1\n O O12 1 0.2248 0.1200 0.5434 1\n O O13 1 0.1049 0.8800 0.0434 1\n O O14 1 0.4780 0.3450 0.8741 1\n O O15 1 0.1331 0.6550 0.3741 1\n O O16 1 0.1116 0.5283 0.6664 1\n O O17 1 0.5832 0.4717 0.1664 1\n O O18 1 0.4168 0.8884 0.6664 1\n O O19 1 0.5283 0.1116 0.1664 1\n O O20 1 0.6667 0.3333 0.3907 1\n O O21 1 0.0000 0.0000 0.3194 1\n O O22 1 0.3333 0.6667 0.8907 1\n O O23 1 0.6667 0.3333 0.6525 1\n O O24 1 0.3333 0.6667 0.1525 1\n O O25 1 0.8951 0.7752 0.5434 1\n O O26 1 0.1200 0.2248 0.0434 1\n O O27 1 0.6550 0.1331 0.8741 1\n O O28 1 0.5220 0.8669 0.3741 1\n O O29 1 0.8669 0.5220 0.8741 1\n O O30 1 0.3450 0.4780 0.3741 1\n O O31 1 0.4717 0.5832 0.6664 1\n O O32 1 0.8884 0.4168 0.1664 1\n O O33 1 0.8800 0.1049 0.5434 1\n O O34 1 0.7752 0.8951 0.0434 1\n O O35 1 0.0000 0.0000 0.8194 1\n", + "output": "data_image0\n_chemical_formula_structural Fe6P6O23\n_chemical_formula_sum \"Fe6 P6 O23\"\n_cell_length_a 7.5015\n_cell_length_b 7.5015\n_cell_length_c 9.3817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.4451 0.3849 0.5273 1.0000\n Fe Fe2 1.0000 0.0602 0.6151 0.0273 1.0000\n Fe Fe3 1.0000 0.6151 0.0602 0.5273 1.0000\n Fe Fe4 1.0000 0.5549 0.9398 0.0273 1.0000\n Fe Fe5 1.0000 0.9398 0.5549 0.5273 1.0000\n Fe Fe6 1.0000 0.3849 0.4451 0.0273 1.0000\n P P1 1.0000 0.6667 0.3333 0.8256 1.0000\n P P2 1.0000 0.3333 0.6667 0.3256 1.0000\n P P3 1.0000 0.6667 0.3333 0.2173 1.0000\n P P4 1.0000 0.3333 0.6667 0.7173 1.0000\n P P5 1.0000 0.0000 0.0000 0.4770 1.0000\n P P6 1.0000 0.0000 0.0000 0.9770 1.0000\n O O1 1.0000 0.1049 0.8800 0.0434 1.0000\n O O2 1.0000 0.4780 0.3450 0.8741 1.0000\n O O3 1.0000 0.1331 0.6550 0.3741 1.0000\n O O4 1.0000 0.1116 0.5283 0.6664 1.0000\n O O5 1.0000 0.5832 0.4717 0.1664 1.0000\n O O6 1.0000 0.4168 0.8884 0.6664 1.0000\n O O7 1.0000 0.5283 0.1116 0.1664 1.0000\n O O8 1.0000 0.6667 0.3333 0.3907 1.0000\n O O9 1.0000 0.0000 0.0000 0.3194 1.0000\n O O10 1.0000 0.3333 0.6667 0.8907 1.0000\n O O11 1.0000 0.6667 0.3333 0.6525 1.0000\n O O12 1.0000 0.3333 0.6667 0.1525 1.0000\n O O13 1.0000 0.8951 0.7752 0.5434 1.0000\n O O14 1.0000 0.1200 0.2248 0.0434 1.0000\n O O15 1.0000 0.6550 0.1331 0.8741 1.0000\n O O16 1.0000 0.5220 0.8669 0.3741 1.0000\n O O17 1.0000 0.8669 0.5220 0.8741 1.0000\n O O18 1.0000 0.3450 0.4780 0.3741 1.0000\n O O19 1.0000 0.4717 0.5832 0.6664 1.0000\n O O20 1.0000 0.8884 0.4168 0.1664 1.0000\n O O21 1.0000 0.8800 0.1049 0.5434 1.0000\n O O22 1.0000 0.7752 0.8951 0.0434 1.0000\n O O23 1.0000 0.0000 0.0000 0.8194 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3La2(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.6072\n_cell_length_b 9.5685\n_cell_length_c 9.6772\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.2285\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3La2(PO4)3\n_chemical_formula_sum 'Na12 La8 P12 O48'\n_cell_volume 1256.1284\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2425 0.7704 0.9952 1\n Na Na1 1 0.7425 0.7296 0.4952 1\n Na Na2 1 0.7425 0.2704 0.9952 1\n Na Na3 1 0.2425 0.2296 0.4952 1\n Na Na4 1 0.5005 0.0984 0.7347 1\n Na Na5 1 0.5005 0.9016 0.2347 1\n Na Na6 1 0.0005 0.5984 0.7347 1\n Na Na7 1 0.0005 0.4016 0.2347 1\n Na Na8 1 0.8106 0.9341 0.1916 1\n Na Na9 1 0.8106 0.0659 0.6916 1\n Na Na10 1 0.3106 0.4341 0.1916 1\n Na Na11 1 0.3106 0.5659 0.6916 1\n La La12 1 0.1027 0.7670 0.5453 1\n La La13 1 0.8995 0.7503 0.9459 1\n La La14 1 0.8995 0.2497 0.4459 1\n La La15 1 0.1027 0.2330 0.0453 1\n La La16 1 0.6027 0.2670 0.5453 1\n La La17 1 0.3995 0.2503 0.9459 1\n La La18 1 0.3995 0.7497 0.4459 1\n La La19 1 0.6027 0.7330 0.0453 1\n P P20 1 0.9913 0.9336 0.7340 1\n P P21 1 0.9913 0.0664 0.2340 1\n P P22 1 0.4913 0.4336 0.7340 1\n P P23 1 0.4913 0.5664 0.2340 1\n P P24 1 0.3567 0.8993 0.7686 1\n P P25 1 0.6571 0.9131 0.7539 1\n P P26 1 0.6571 0.0869 0.2539 1\n P P27 1 0.3567 0.1007 0.2686 1\n P P28 1 0.8567 0.3993 0.7686 1\n P P29 1 0.1571 0.4131 0.7539 1\n P P30 1 0.1571 0.5869 0.2539 1\n P P31 1 0.8567 0.6007 0.2686 1\n O O32 1 0.1609 0.5762 0.7585 1\n O O33 1 0.8426 0.5593 0.7349 1\n O O34 1 0.8426 0.4407 0.2349 1\n O O35 1 0.1609 0.4238 0.2585 1\n O O36 1 0.6609 0.0762 0.7585 1\n O O37 1 0.3426 0.0593 0.7349 1\n O O38 1 0.3426 0.9407 0.2349 1\n O O39 1 0.6609 0.9238 0.2585 1\n O O40 1 0.4402 0.5256 0.5736 1\n O O41 1 0.5404 0.5283 0.8927 1\n O O42 1 0.5404 0.4717 0.3927 1\n O O43 1 0.4402 0.4744 0.0736 1\n O O44 1 0.9402 0.0256 0.5736 1\n O O45 1 0.0404 0.0283 0.8927 1\n O O46 1 0.0404 0.9717 0.3927 1\n O O47 1 0.9402 0.9744 0.0736 1\n O O48 1 0.2716 0.8303 0.7684 1\n O O49 1 0.7387 0.8575 0.7363 1\n O O50 1 0.7387 0.1425 0.2363 1\n O O51 1 0.2716 0.1697 0.2684 1\n O O52 1 0.7716 0.3303 0.7684 1\n O O53 1 0.2387 0.3575 0.7363 1\n O O54 1 0.2387 0.6425 0.2363 1\n O O55 1 0.7716 0.6697 0.2684 1\n O O56 1 0.3611 0.8300 0.6276 1\n O O57 1 0.6725 0.8636 0.9216 1\n O O58 1 0.6725 0.1364 0.4216 1\n O O59 1 0.3611 0.1700 0.1276 1\n O O60 1 0.8611 0.3300 0.6276 1\n O O61 1 0.1725 0.3636 0.9216 1\n O O62 1 0.1725 0.6364 0.4216 1\n O O63 1 0.8611 0.6700 0.1276 1\n O O64 1 0.4559 0.8692 0.9409 1\n O O65 1 0.5551 0.8611 0.6022 1\n O O66 1 0.5551 0.1389 0.1022 1\n O O67 1 0.4559 0.1308 0.4409 1\n O O68 1 0.9559 0.3692 0.9409 1\n O O69 1 0.0551 0.3611 0.6022 1\n O O70 1 0.0551 0.6389 0.1022 1\n O O71 1 0.9559 0.6308 0.4409 1\n O O72 1 0.0706 0.8334 0.7517 1\n O O73 1 0.9095 0.8429 0.7224 1\n O O74 1 0.9095 0.1571 0.2224 1\n O O75 1 0.0706 0.1666 0.2517 1\n O O76 1 0.5706 0.3334 0.7517 1\n O O77 1 0.4095 0.3429 0.7224 1\n O O78 1 0.4095 0.6571 0.2224 1\n O O79 1 0.5706 0.6666 0.2517 1\n", + "output": "data_image0\n_chemical_formula_structural Na12La8P12O47\n_chemical_formula_sum \"Na12 La8 P12 O47\"\n_cell_length_a 16.6072\n_cell_length_b 9.5685\n_cell_length_c 9.6772\n_cell_angle_alpha 90.0000\n_cell_angle_beta 125.2285\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2425 0.7704 0.9952 1.0000\n Na Na2 1.0000 0.7425 0.7296 0.4952 1.0000\n Na Na3 1.0000 0.7425 0.2704 0.9952 1.0000\n Na Na4 1.0000 0.2425 0.2296 0.4952 1.0000\n Na Na5 1.0000 0.5005 0.0984 0.7347 1.0000\n Na Na6 1.0000 0.5005 0.9016 0.2347 1.0000\n Na Na7 1.0000 0.0005 0.5984 0.7347 1.0000\n Na Na8 1.0000 0.0005 0.4016 0.2347 1.0000\n Na Na9 1.0000 0.8106 0.9341 0.1916 1.0000\n Na Na10 1.0000 0.8106 0.0659 0.6916 1.0000\n Na Na11 1.0000 0.3106 0.4341 0.1916 1.0000\n Na Na12 1.0000 0.3106 0.5659 0.6916 1.0000\n La La1 1.0000 0.1027 0.7670 0.5453 1.0000\n La La2 1.0000 0.8995 0.7503 0.9459 1.0000\n La La3 1.0000 0.8995 0.2497 0.4459 1.0000\n La La4 1.0000 0.1027 0.2330 0.0453 1.0000\n La La5 1.0000 0.6027 0.2670 0.5453 1.0000\n La La6 1.0000 0.3995 0.2503 0.9459 1.0000\n La La7 1.0000 0.3995 0.7497 0.4459 1.0000\n La La8 1.0000 0.6027 0.7330 0.0453 1.0000\n P P1 1.0000 0.9913 0.9336 0.7340 1.0000\n P P2 1.0000 0.9913 0.0664 0.2340 1.0000\n P P3 1.0000 0.4913 0.4336 0.7340 1.0000\n P P4 1.0000 0.4913 0.5664 0.2340 1.0000\n P P5 1.0000 0.3567 0.8993 0.7686 1.0000\n P P6 1.0000 0.6571 0.9131 0.7539 1.0000\n P P7 1.0000 0.6571 0.0869 0.2539 1.0000\n P P8 1.0000 0.3567 0.1007 0.2686 1.0000\n P P9 1.0000 0.8567 0.3993 0.7686 1.0000\n P P10 1.0000 0.1571 0.4131 0.7539 1.0000\n P P11 1.0000 0.1571 0.5869 0.2539 1.0000\n P P12 1.0000 0.8567 0.6007 0.2686 1.0000\n O O1 1.0000 0.1609 0.5762 0.7585 1.0000\n O O2 1.0000 0.8426 0.5593 0.7349 1.0000\n O O3 1.0000 0.8426 0.4407 0.2349 1.0000\n O O4 1.0000 0.6609 0.0762 0.7585 1.0000\n O O5 1.0000 0.3426 0.0593 0.7349 1.0000\n O O6 1.0000 0.3426 0.9407 0.2349 1.0000\n O O7 1.0000 0.6609 0.9238 0.2585 1.0000\n O O8 1.0000 0.4402 0.5256 0.5736 1.0000\n O O9 1.0000 0.5404 0.5283 0.8927 1.0000\n O O10 1.0000 0.5404 0.4717 0.3927 1.0000\n O O11 1.0000 0.4402 0.4744 0.0736 1.0000\n O O12 1.0000 0.9402 0.0256 0.5736 1.0000\n O O13 1.0000 0.0404 0.0283 0.8927 1.0000\n O O14 1.0000 0.0404 0.9717 0.3927 1.0000\n O O15 1.0000 0.9402 0.9744 0.0736 1.0000\n O O16 1.0000 0.2716 0.8303 0.7684 1.0000\n O O17 1.0000 0.7387 0.8575 0.7363 1.0000\n O O18 1.0000 0.7387 0.1425 0.2363 1.0000\n O O19 1.0000 0.2716 0.1697 0.2684 1.0000\n O O20 1.0000 0.7716 0.3303 0.7684 1.0000\n O O21 1.0000 0.2387 0.3575 0.7363 1.0000\n O O22 1.0000 0.2387 0.6425 0.2363 1.0000\n O O23 1.0000 0.7716 0.6697 0.2684 1.0000\n O O24 1.0000 0.3611 0.8300 0.6276 1.0000\n O O25 1.0000 0.6725 0.8636 0.9216 1.0000\n O O26 1.0000 0.6725 0.1364 0.4216 1.0000\n O O27 1.0000 0.3611 0.1700 0.1276 1.0000\n O O28 1.0000 0.8611 0.3300 0.6276 1.0000\n O O29 1.0000 0.1725 0.3636 0.9216 1.0000\n O O30 1.0000 0.1725 0.6364 0.4216 1.0000\n O O31 1.0000 0.8611 0.6700 0.1276 1.0000\n O O32 1.0000 0.4559 0.8692 0.9409 1.0000\n O O33 1.0000 0.5551 0.8611 0.6022 1.0000\n O O34 1.0000 0.5551 0.1389 0.1022 1.0000\n O O35 1.0000 0.4559 0.1308 0.4409 1.0000\n O O36 1.0000 0.9559 0.3692 0.9409 1.0000\n O O37 1.0000 0.0551 0.3611 0.6022 1.0000\n O O38 1.0000 0.0551 0.6389 0.1022 1.0000\n O O39 1.0000 0.9559 0.6308 0.4409 1.0000\n O O40 1.0000 0.0706 0.8334 0.7517 1.0000\n O O41 1.0000 0.9095 0.8429 0.7224 1.0000\n O O42 1.0000 0.9095 0.1571 0.2224 1.0000\n O O43 1.0000 0.0706 0.1666 0.2517 1.0000\n O O44 1.0000 0.5706 0.3334 0.7517 1.0000\n O O45 1.0000 0.4095 0.3429 0.7224 1.0000\n O O46 1.0000 0.4095 0.6571 0.2224 1.0000\n O O47 1.0000 0.5706 0.6666 0.2517 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na6Hf3MgSi2(PO6)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.7297\n_cell_length_b 9.0480\n_cell_length_c 9.0906\n_cell_angle_alpha 90.5067\n_cell_angle_beta 124.6954\n_cell_angle_gamma 89.9129\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6Hf3MgSi2(PO6)4\n_chemical_formula_sum 'Na12 Hf6 Mg2 Si4 P8 O48'\n_cell_volume 1063.6972\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2501 0.7488 0.9994 1\n Na Na1 1 0.7423 0.7462 0.4774 1\n Na Na2 1 0.7501 0.2488 0.9994 1\n Na Na3 1 0.2423 0.2462 0.4774 1\n Na Na4 1 0.5102 0.0913 0.7695 1\n Na Na5 1 0.4973 0.8859 0.2336 1\n Na Na6 1 0.0102 0.5913 0.7695 1\n Na Na7 1 0.9973 0.3859 0.2336 1\n Na Na8 1 0.7974 0.9260 0.2077 1\n Na Na9 1 0.1853 0.0814 0.8114 1\n Na Na10 1 0.2974 0.4260 0.2077 1\n Na Na11 1 0.6853 0.5814 0.8114 1\n Hf Hf12 1 0.1046 0.7488 0.5583 1\n Hf Hf13 1 0.8945 0.7548 0.9346 1\n Hf Hf14 1 0.8961 0.2529 0.4422 1\n Hf Hf15 1 0.6046 0.2488 0.5583 1\n Hf Hf16 1 0.3945 0.2548 0.9346 1\n Hf Hf17 1 0.3961 0.7529 0.4422 1\n Mg Mg18 1 0.1041 0.2445 0.0606 1\n Mg Mg19 1 0.6041 0.7445 0.0606 1\n Si Si20 1 0.6497 0.8989 0.7515 1\n Si Si21 1 0.3509 0.1010 0.2518 1\n Si Si22 1 0.1497 0.3989 0.7515 1\n Si Si23 1 0.8509 0.6010 0.2518 1\n P P24 1 0.9984 0.9584 0.7469 1\n P P25 1 0.0023 0.0458 0.2557 1\n P P26 1 0.4984 0.4584 0.7469 1\n P P27 1 0.5023 0.5458 0.2557 1\n P P28 1 0.3573 0.8955 0.7654 1\n P P29 1 0.6455 0.1058 0.2405 1\n P P30 1 0.8573 0.3955 0.7654 1\n P P31 1 0.1455 0.6058 0.2405 1\n O O32 1 0.1569 0.5797 0.7379 1\n O O33 1 0.8536 0.5691 0.7571 1\n O O34 1 0.8493 0.4181 0.2573 1\n O O35 1 0.1503 0.4364 0.2469 1\n O O36 1 0.6569 0.0797 0.7379 1\n O O37 1 0.3536 0.0691 0.7571 1\n O O38 1 0.3493 0.9181 0.2573 1\n O O39 1 0.6503 0.9364 0.2469 1\n O O40 1 0.4300 0.5475 0.5715 1\n O O41 1 0.5622 0.5599 0.9077 1\n O O42 1 0.5654 0.4528 0.4268 1\n O O43 1 0.4426 0.4373 0.0927 1\n O O44 1 0.9300 0.0475 0.5715 1\n O O45 1 0.0622 0.0599 0.9077 1\n O O46 1 0.0654 0.9528 0.4268 1\n O O47 1 0.9426 0.9373 0.0927 1\n O O48 1 0.2566 0.8441 0.7432 1\n O O49 1 0.7451 0.8165 0.7564 1\n O O50 1 0.7417 0.1672 0.2527 1\n O O51 1 0.2582 0.1832 0.2443 1\n O O52 1 0.7566 0.3441 0.7432 1\n O O53 1 0.2451 0.3165 0.7564 1\n O O54 1 0.2417 0.6672 0.2527 1\n O O55 1 0.7582 0.6832 0.2443 1\n O O56 1 0.3595 0.8473 0.6020 1\n O O57 1 0.6488 0.8656 0.9242 1\n O O58 1 0.6449 0.1625 0.4010 1\n O O59 1 0.3545 0.1391 0.0756 1\n O O60 1 0.8595 0.3473 0.6020 1\n O O61 1 0.1488 0.3656 0.9242 1\n O O62 1 0.1449 0.6625 0.4010 1\n O O63 1 0.8545 0.6391 0.0756 1\n O O64 1 0.4522 0.8400 0.9387 1\n O O65 1 0.5408 0.8310 0.5723 1\n O O66 1 0.5465 0.1625 0.0658 1\n O O67 1 0.4642 0.1593 0.4263 1\n O O68 1 0.9522 0.3400 0.9387 1\n O O69 1 0.0408 0.3310 0.5723 1\n O O70 1 0.0465 0.6625 0.0658 1\n O O71 1 0.9642 0.6593 0.4263 1\n O O72 1 0.0782 0.8617 0.7360 1\n O O73 1 0.9281 0.8459 0.7585 1\n O O74 1 0.9147 0.1299 0.2563 1\n O O75 1 0.0698 0.1571 0.2421 1\n O O76 1 0.5782 0.3617 0.7360 1\n O O77 1 0.4281 0.3459 0.7585 1\n O O78 1 0.4147 0.6299 0.2563 1\n O O79 1 0.5698 0.6571 0.2421 1\n", + "output": "data_image0\n_chemical_formula_structural Na12Hf5Mg2Si4P8O48\n_chemical_formula_sum \"Na12 Hf5 Mg2 Si4 P8 O48\"\n_cell_length_a 15.7297\n_cell_length_b 9.0480\n_cell_length_c 9.0906\n_cell_angle_alpha 90.5067\n_cell_angle_beta 124.6954\n_cell_angle_gamma 89.9129\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2501 0.7488 0.9994 1.0000\n Na Na2 1.0000 0.7423 0.7462 0.4774 1.0000\n Na Na3 1.0000 0.7501 0.2488 0.9994 1.0000\n Na Na4 1.0000 0.2423 0.2462 0.4774 1.0000\n Na Na5 1.0000 0.5102 0.0913 0.7695 1.0000\n Na Na6 1.0000 0.4973 0.8859 0.2336 1.0000\n Na Na7 1.0000 0.0102 0.5913 0.7695 1.0000\n Na Na8 1.0000 0.9973 0.3859 0.2336 1.0000\n Na Na9 1.0000 0.7974 0.9260 0.2077 1.0000\n Na Na10 1.0000 0.1853 0.0814 0.8114 1.0000\n Na Na11 1.0000 0.2974 0.4260 0.2077 1.0000\n Na Na12 1.0000 0.6853 0.5814 0.8114 1.0000\n Hf Hf1 1.0000 0.1046 0.7488 0.5583 1.0000\n Hf Hf2 1.0000 0.8961 0.2529 0.4422 1.0000\n Hf Hf3 1.0000 0.6046 0.2488 0.5583 1.0000\n Hf Hf4 1.0000 0.3945 0.2548 0.9346 1.0000\n Hf Hf5 1.0000 0.3961 0.7529 0.4422 1.0000\n Mg Mg1 1.0000 0.1041 0.2445 0.0606 1.0000\n Mg Mg2 1.0000 0.6041 0.7445 0.0606 1.0000\n Si Si1 1.0000 0.6497 0.8989 0.7515 1.0000\n Si Si2 1.0000 0.3509 0.1010 0.2518 1.0000\n Si Si3 1.0000 0.1497 0.3989 0.7515 1.0000\n Si Si4 1.0000 0.8509 0.6010 0.2518 1.0000\n P P1 1.0000 0.9984 0.9584 0.7469 1.0000\n P P2 1.0000 0.0023 0.0458 0.2557 1.0000\n P P3 1.0000 0.4984 0.4584 0.7469 1.0000\n P P4 1.0000 0.5023 0.5458 0.2557 1.0000\n P P5 1.0000 0.3573 0.8955 0.7654 1.0000\n P P6 1.0000 0.6455 0.1058 0.2405 1.0000\n P P7 1.0000 0.8573 0.3955 0.7654 1.0000\n P P8 1.0000 0.1455 0.6058 0.2405 1.0000\n O O1 1.0000 0.1569 0.5797 0.7379 1.0000\n O O2 1.0000 0.8536 0.5691 0.7571 1.0000\n O O3 1.0000 0.8493 0.4181 0.2573 1.0000\n O O4 1.0000 0.1503 0.4364 0.2469 1.0000\n O O5 1.0000 0.6569 0.0797 0.7379 1.0000\n O O6 1.0000 0.3536 0.0691 0.7571 1.0000\n O O7 1.0000 0.3493 0.9181 0.2573 1.0000\n O O8 1.0000 0.6503 0.9364 0.2469 1.0000\n O O9 1.0000 0.4300 0.5475 0.5715 1.0000\n O O10 1.0000 0.5622 0.5599 0.9077 1.0000\n O O11 1.0000 0.5654 0.4528 0.4268 1.0000\n O O12 1.0000 0.4426 0.4373 0.0927 1.0000\n O O13 1.0000 0.9300 0.0475 0.5715 1.0000\n O O14 1.0000 0.0622 0.0599 0.9077 1.0000\n O O15 1.0000 0.0654 0.9528 0.4268 1.0000\n O O16 1.0000 0.9426 0.9373 0.0927 1.0000\n O O17 1.0000 0.2566 0.8441 0.7432 1.0000\n O O18 1.0000 0.7451 0.8165 0.7564 1.0000\n O O19 1.0000 0.7417 0.1672 0.2527 1.0000\n O O20 1.0000 0.2582 0.1832 0.2443 1.0000\n O O21 1.0000 0.7566 0.3441 0.7432 1.0000\n O O22 1.0000 0.2451 0.3165 0.7564 1.0000\n O O23 1.0000 0.2417 0.6672 0.2527 1.0000\n O O24 1.0000 0.7582 0.6832 0.2443 1.0000\n O O25 1.0000 0.3595 0.8473 0.6020 1.0000\n O O26 1.0000 0.6488 0.8656 0.9242 1.0000\n O O27 1.0000 0.6449 0.1625 0.4010 1.0000\n O O28 1.0000 0.3545 0.1391 0.0756 1.0000\n O O29 1.0000 0.8595 0.3473 0.6020 1.0000\n O O30 1.0000 0.1488 0.3656 0.9242 1.0000\n O O31 1.0000 0.1449 0.6625 0.4010 1.0000\n O O32 1.0000 0.8545 0.6391 0.0756 1.0000\n O O33 1.0000 0.4522 0.8400 0.9387 1.0000\n O O34 1.0000 0.5408 0.8310 0.5723 1.0000\n O O35 1.0000 0.5465 0.1625 0.0658 1.0000\n O O36 1.0000 0.4642 0.1593 0.4263 1.0000\n O O37 1.0000 0.9522 0.3400 0.9387 1.0000\n O O38 1.0000 0.0408 0.3310 0.5723 1.0000\n O O39 1.0000 0.0465 0.6625 0.0658 1.0000\n O O40 1.0000 0.9642 0.6593 0.4263 1.0000\n O O41 1.0000 0.0782 0.8617 0.7360 1.0000\n O O42 1.0000 0.9281 0.8459 0.7585 1.0000\n O O43 1.0000 0.9147 0.1299 0.2563 1.0000\n O O44 1.0000 0.0698 0.1571 0.2421 1.0000\n O O45 1.0000 0.5782 0.3617 0.7360 1.0000\n O O46 1.0000 0.4281 0.3459 0.7585 1.0000\n O O47 1.0000 0.4147 0.6299 0.2563 1.0000\n O O48 1.0000 0.5698 0.6571 0.2421 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba(Ag3O2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6401\n_cell_length_b 9.1102\n_cell_length_c 12.8630\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(Ag3O2)2\n_chemical_formula_sum 'Ba4 Ag24 O16'\n_cell_volume 778.1146\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.8775 0.5000 1\n Ba Ba1 1 0.2500 0.6225 -0.0000 1\n Ba Ba2 1 0.7500 0.1225 0.5000 1\n Ba Ba3 1 0.7500 0.3775 -0.0000 1\n Ag Ag4 1 0.2928 0.2379 0.3742 1\n Ag Ag5 1 0.0760 0.5345 0.2631 1\n Ag Ag6 1 0.4240 0.9655 0.7631 1\n Ag Ag7 1 0.0760 0.9655 0.2369 1\n Ag Ag8 1 0.9240 0.0345 0.7631 1\n Ag Ag9 1 0.9240 0.4655 0.7369 1\n Ag Ag10 1 0.5760 0.0345 0.2369 1\n Ag Ag11 1 0.5760 0.4655 0.2631 1\n Ag Ag12 1 0.3985 0.7500 0.2500 1\n Ag Ag13 1 0.1015 0.7500 0.7500 1\n Ag Ag14 1 0.6015 0.2500 0.7500 1\n Ag Ag15 1 0.8985 0.2500 0.2500 1\n Ag Ag16 1 0.2072 0.2379 0.6258 1\n Ag Ag17 1 0.2072 0.2621 0.8742 1\n Ag Ag18 1 0.7072 0.7621 0.6258 1\n Ag Ag19 1 0.7072 0.7379 0.8742 1\n Ag Ag20 1 0.7928 0.7621 0.3742 1\n Ag Ag21 1 0.7928 0.7379 0.1258 1\n Ag Ag22 1 0.5000 0.5000 0.5000 1\n Ag Ag23 1 0.5000 -0.0000 -0.0000 1\n Ag Ag24 1 -0.0000 0.5000 0.5000 1\n Ag Ag25 1 -0.0000 -0.0000 -0.0000 1\n Ag Ag26 1 0.4240 0.5345 0.7369 1\n Ag Ag27 1 0.2928 0.2621 0.1258 1\n O O28 1 0.5773 0.3359 0.3943 1\n O O29 1 0.5773 0.1641 0.1057 1\n O O30 1 0.9227 0.3359 0.6057 1\n O O31 1 0.9227 0.1641 0.8943 1\n O O32 1 0.0773 0.6641 0.3943 1\n O O33 1 0.0773 0.8359 0.1057 1\n O O34 1 0.0518 0.0914 0.3705 1\n O O35 1 0.0518 0.4086 0.1295 1\n O O36 1 0.4482 0.0914 0.6295 1\n O O37 1 0.4482 0.4086 0.8705 1\n O O38 1 0.9482 0.9086 0.6295 1\n O O39 1 0.9482 0.5914 0.8705 1\n O O40 1 0.5518 0.9086 0.3705 1\n O O41 1 0.5518 0.5914 0.1295 1\n O O42 1 0.4227 0.6641 0.6057 1\n O O43 1 0.4227 0.8359 0.8943 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4Ag23O16\n_chemical_formula_sum \"Ba4 Ag23 O16\"\n_cell_length_a 6.6401\n_cell_length_b 9.1102\n_cell_length_c 12.8630\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.8775 0.5000 1.0000\n Ba Ba2 1.0000 0.2500 0.6225 0.0000 1.0000\n Ba Ba3 1.0000 0.7500 0.1225 0.5000 1.0000\n Ba Ba4 1.0000 0.7500 0.3775 0.0000 1.0000\n Ag Ag1 1.0000 0.2928 0.2379 0.3742 1.0000\n Ag Ag2 1.0000 0.0760 0.5345 0.2631 1.0000\n Ag Ag3 1.0000 0.4240 0.9655 0.7631 1.0000\n Ag Ag4 1.0000 0.0760 0.9655 0.2369 1.0000\n Ag Ag5 1.0000 0.9240 0.0345 0.7631 1.0000\n Ag Ag6 1.0000 0.9240 0.4655 0.7369 1.0000\n Ag Ag7 1.0000 0.5760 0.0345 0.2369 1.0000\n Ag Ag8 1.0000 0.5760 0.4655 0.2631 1.0000\n Ag Ag9 1.0000 0.3985 0.7500 0.2500 1.0000\n Ag Ag10 1.0000 0.1015 0.7500 0.7500 1.0000\n Ag Ag11 1.0000 0.6015 0.2500 0.7500 1.0000\n Ag Ag12 1.0000 0.8985 0.2500 0.2500 1.0000\n Ag Ag13 1.0000 0.2072 0.2379 0.6258 1.0000\n Ag Ag14 1.0000 0.2072 0.2621 0.8742 1.0000\n Ag Ag15 1.0000 0.7072 0.7621 0.6258 1.0000\n Ag Ag16 1.0000 0.7072 0.7379 0.8742 1.0000\n Ag Ag17 1.0000 0.7928 0.7621 0.3742 1.0000\n Ag Ag18 1.0000 0.7928 0.7379 0.1258 1.0000\n Ag Ag19 1.0000 0.5000 0.5000 0.5000 1.0000\n Ag Ag20 1.0000 0.0000 0.5000 0.5000 1.0000\n Ag Ag21 1.0000 0.0000 0.0000 0.0000 1.0000\n Ag Ag22 1.0000 0.4240 0.5345 0.7369 1.0000\n Ag Ag23 1.0000 0.2928 0.2621 0.1258 1.0000\n O O1 1.0000 0.5773 0.3359 0.3943 1.0000\n O O2 1.0000 0.5773 0.1641 0.1057 1.0000\n O O3 1.0000 0.9227 0.3359 0.6057 1.0000\n O O4 1.0000 0.9227 0.1641 0.8943 1.0000\n O O5 1.0000 0.0773 0.6641 0.3943 1.0000\n O O6 1.0000 0.0773 0.8359 0.1057 1.0000\n O O7 1.0000 0.0518 0.0914 0.3705 1.0000\n O O8 1.0000 0.0518 0.4086 0.1295 1.0000\n O O9 1.0000 0.4482 0.0914 0.6295 1.0000\n O O10 1.0000 0.4482 0.4086 0.8705 1.0000\n O O11 1.0000 0.9482 0.9086 0.6295 1.0000\n O O12 1.0000 0.9482 0.5914 0.8705 1.0000\n O O13 1.0000 0.5518 0.9086 0.3705 1.0000\n O O14 1.0000 0.5518 0.5914 0.1295 1.0000\n O O15 1.0000 0.4227 0.6641 0.6057 1.0000\n O O16 1.0000 0.4227 0.8359 0.8943 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 56 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BH4N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4855\n_cell_length_b 11.3244\n_cell_length_c 12.4046\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH4N\n_chemical_formula_sum 'B12 H48 N12'\n_cell_volume 630.1036\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.8545 0.7500 0.1150 1\n B B1 1 0.8545 0.2500 0.3850 1\n B B2 1 0.1455 0.2500 0.8850 1\n B B3 1 0.1455 0.7500 0.6150 1\n B B4 1 0.8510 0.1319 0.5723 1\n B B5 1 0.8510 0.8681 0.9277 1\n B B6 1 0.1490 0.6319 0.4277 1\n B B7 1 0.1490 0.3681 0.0723 1\n B B8 1 0.1490 0.8681 0.4277 1\n B B9 1 0.1490 0.1319 0.0723 1\n B B10 1 0.8510 0.3681 0.5723 1\n B B11 1 0.8510 0.6319 0.9277 1\n H H12 1 0.1668 0.7500 0.2939 1\n H H13 1 0.1668 0.2500 0.2061 1\n H H14 1 0.8332 0.2500 0.7061 1\n H H15 1 0.8332 0.7500 0.7939 1\n H H16 1 0.4793 0.7500 0.3601 1\n H H17 1 0.4793 0.2500 0.1399 1\n H H18 1 0.5207 0.2500 0.6399 1\n H H19 1 0.5207 0.7500 0.8601 1\n H H20 1 0.7376 0.0467 0.6169 1\n H H21 1 0.7376 0.9533 0.8831 1\n H H22 1 0.2624 0.5467 0.3831 1\n H H23 1 0.2624 0.4533 0.1169 1\n H H24 1 0.2624 0.9533 0.3831 1\n H H25 1 0.2624 0.0467 0.1169 1\n H H26 1 0.7376 0.4533 0.6169 1\n H H27 1 0.7376 0.5467 0.8831 1\n H H28 1 0.1232 0.1274 0.5749 1\n H H29 1 0.8307 0.0633 0.4127 1\n H H30 1 0.1232 0.8726 0.9251 1\n H H31 1 0.8768 0.3726 0.0749 1\n H H32 1 0.8768 0.8726 0.4251 1\n H H33 1 0.8768 0.1274 0.0749 1\n H H34 1 0.1232 0.3726 0.5749 1\n H H35 1 0.1232 0.6274 0.9251 1\n H H36 1 0.1270 0.7500 0.1192 1\n H H37 1 0.1270 0.2500 0.3808 1\n H H38 1 0.8730 0.2500 0.8808 1\n H H39 1 0.8730 0.7500 0.6192 1\n H H40 1 0.7430 0.7500 0.2049 1\n H H41 1 0.7430 0.2500 0.2951 1\n H H42 1 0.2570 0.2500 0.7951 1\n H H43 1 0.2570 0.7500 0.7049 1\n H H44 1 0.5214 0.6289 0.0551 1\n H H45 1 0.5214 0.3711 0.4449 1\n H H46 1 0.4786 0.1289 0.9449 1\n H H47 1 0.4786 0.8711 0.5551 1\n H H48 1 0.4786 0.3711 0.9449 1\n H H49 1 0.4786 0.6289 0.5551 1\n H H50 1 0.5214 0.8711 0.0551 1\n H H51 1 0.5214 0.1289 0.4449 1\n H H52 1 0.8307 0.5633 0.0873 1\n H H53 1 0.8307 0.4367 0.4127 1\n H H54 1 0.1693 0.0633 0.9127 1\n H H55 1 0.1693 0.9367 0.5873 1\n H H56 1 0.1693 0.4367 0.9127 1\n H H57 1 0.1693 0.5633 0.5873 1\n H H58 1 0.8307 0.9367 0.0873 1\n H H59 1 0.8768 0.6274 0.4251 1\n N N60 1 0.7491 0.1375 0.4501 1\n N N61 1 0.7491 0.8625 0.0499 1\n N N62 1 0.2509 0.6375 0.5499 1\n N N63 1 0.2509 0.3625 0.9501 1\n N N64 1 0.2509 0.8625 0.5499 1\n N N65 1 0.2509 0.1375 0.9501 1\n N N66 1 0.7491 0.3625 0.4501 1\n N N67 1 0.7491 0.6375 0.0499 1\n N N68 1 0.7481 0.7500 0.8709 1\n N N69 1 0.7481 0.2500 0.6291 1\n N N70 1 0.2519 0.2500 0.1291 1\n N N71 1 0.2519 0.7500 0.3709 1\n", + "output": "data_image0\n_chemical_formula_structural B12H47N12\n_chemical_formula_sum \"B12 H47 N12\"\n_cell_length_a 4.4855\n_cell_length_b 11.3244\n_cell_length_c 12.4046\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.8545 0.7500 0.1150 1.0000\n B B2 1.0000 0.8545 0.2500 0.3850 1.0000\n B B3 1.0000 0.1455 0.2500 0.8850 1.0000\n B B4 1.0000 0.1455 0.7500 0.6150 1.0000\n B B5 1.0000 0.8510 0.1319 0.5723 1.0000\n B B6 1.0000 0.8510 0.8681 0.9277 1.0000\n B B7 1.0000 0.1490 0.6319 0.4277 1.0000\n B B8 1.0000 0.1490 0.3681 0.0723 1.0000\n B B9 1.0000 0.1490 0.8681 0.4277 1.0000\n B B10 1.0000 0.1490 0.1319 0.0723 1.0000\n B B11 1.0000 0.8510 0.3681 0.5723 1.0000\n B B12 1.0000 0.8510 0.6319 0.9277 1.0000\n H H1 1.0000 0.1668 0.7500 0.2939 1.0000\n H H2 1.0000 0.1668 0.2500 0.2061 1.0000\n H H3 1.0000 0.8332 0.2500 0.7061 1.0000\n H H4 1.0000 0.8332 0.7500 0.7939 1.0000\n H H5 1.0000 0.4793 0.7500 0.3601 1.0000\n H H6 1.0000 0.4793 0.2500 0.1399 1.0000\n H H7 1.0000 0.5207 0.2500 0.6399 1.0000\n H H8 1.0000 0.5207 0.7500 0.8601 1.0000\n H H9 1.0000 0.7376 0.0467 0.6169 1.0000\n H H10 1.0000 0.7376 0.9533 0.8831 1.0000\n H H11 1.0000 0.2624 0.5467 0.3831 1.0000\n H H12 1.0000 0.2624 0.4533 0.1169 1.0000\n H H13 1.0000 0.2624 0.9533 0.3831 1.0000\n H H14 1.0000 0.2624 0.0467 0.1169 1.0000\n H H15 1.0000 0.7376 0.4533 0.6169 1.0000\n H H16 1.0000 0.7376 0.5467 0.8831 1.0000\n H H17 1.0000 0.1232 0.1274 0.5749 1.0000\n H H18 1.0000 0.8307 0.0633 0.4127 1.0000\n H H19 1.0000 0.1232 0.8726 0.9251 1.0000\n H H20 1.0000 0.8768 0.3726 0.0749 1.0000\n H H21 1.0000 0.8768 0.8726 0.4251 1.0000\n H H22 1.0000 0.8768 0.1274 0.0749 1.0000\n H H23 1.0000 0.1232 0.3726 0.5749 1.0000\n H H24 1.0000 0.1232 0.6274 0.9251 1.0000\n H H25 1.0000 0.1270 0.7500 0.1192 1.0000\n H H26 1.0000 0.1270 0.2500 0.3808 1.0000\n H H27 1.0000 0.8730 0.2500 0.8808 1.0000\n H H28 1.0000 0.8730 0.7500 0.6192 1.0000\n H H29 1.0000 0.7430 0.7500 0.2049 1.0000\n H H30 1.0000 0.7430 0.2500 0.2951 1.0000\n H H31 1.0000 0.2570 0.2500 0.7951 1.0000\n H H32 1.0000 0.2570 0.7500 0.7049 1.0000\n H H33 1.0000 0.5214 0.6289 0.0551 1.0000\n H H34 1.0000 0.5214 0.3711 0.4449 1.0000\n H H35 1.0000 0.4786 0.1289 0.9449 1.0000\n H H36 1.0000 0.4786 0.8711 0.5551 1.0000\n H H37 1.0000 0.4786 0.3711 0.9449 1.0000\n H H38 1.0000 0.4786 0.6289 0.5551 1.0000\n H H39 1.0000 0.5214 0.8711 0.0551 1.0000\n H H40 1.0000 0.5214 0.1289 0.4449 1.0000\n H H41 1.0000 0.8307 0.5633 0.0873 1.0000\n H H42 1.0000 0.8307 0.4367 0.4127 1.0000\n H H43 1.0000 0.1693 0.0633 0.9127 1.0000\n H H44 1.0000 0.1693 0.9367 0.5873 1.0000\n H H45 1.0000 0.1693 0.5633 0.5873 1.0000\n H H46 1.0000 0.8307 0.9367 0.0873 1.0000\n H H47 1.0000 0.8768 0.6274 0.4251 1.0000\n N N1 1.0000 0.7491 0.1375 0.4501 1.0000\n N N2 1.0000 0.7491 0.8625 0.0499 1.0000\n N N3 1.0000 0.2509 0.6375 0.5499 1.0000\n N N4 1.0000 0.2509 0.3625 0.9501 1.0000\n N N5 1.0000 0.2509 0.8625 0.5499 1.0000\n N N6 1.0000 0.2509 0.1375 0.9501 1.0000\n N N7 1.0000 0.7491 0.3625 0.4501 1.0000\n N N8 1.0000 0.7491 0.6375 0.0499 1.0000\n N N9 1.0000 0.7481 0.7500 0.8709 1.0000\n N N10 1.0000 0.7481 0.2500 0.6291 1.0000\n N N11 1.0000 0.2519 0.2500 0.1291 1.0000\n N N12 1.0000 0.2519 0.7500 0.3709 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nb3CuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1010\n_cell_length_b 7.6621\n_cell_length_c 15.5629\n_cell_angle_alpha 72.8315\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3CuO8\n_chemical_formula_sum 'Nb12 Cu4 O32'\n_cell_volume 581.1619\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.7404 0.5171 0.8351 1\n Nb Nb1 1 0.2404 0.4829 0.6649 1\n Nb Nb2 1 0.2596 0.4829 0.1649 1\n Nb Nb3 1 0.7596 0.5171 0.3351 1\n Nb Nb4 1 0.2458 0.2514 0.9241 1\n Nb Nb5 1 0.7458 0.7486 0.5759 1\n Nb Nb6 1 0.7542 0.7486 0.0759 1\n Nb Nb7 1 0.2542 0.2514 0.4241 1\n Nb Nb8 1 0.7355 0.0080 0.8327 1\n Nb Nb9 1 0.2354 0.9920 0.6673 1\n Nb Nb10 1 0.2646 0.9920 0.1673 1\n Nb Nb11 1 0.7645 0.0080 0.3327 1\n Cu Cu12 1 0.7418 0.2661 0.5778 1\n Cu Cu13 1 0.2418 0.7339 0.9222 1\n Cu Cu14 1 0.2582 0.7339 0.4222 1\n Cu Cu15 1 0.7582 0.2661 0.0778 1\n O O16 1 0.9196 0.2197 0.8453 1\n O O17 1 0.4196 0.7803 0.6547 1\n O O18 1 0.0804 0.7803 0.1547 1\n O O19 1 0.5804 0.2197 0.3453 1\n O O20 1 0.4251 0.0422 0.9000 1\n O O21 1 0.9251 0.9578 0.6000 1\n O O22 1 0.5749 0.9578 0.1000 1\n O O23 1 0.0749 0.0422 0.4000 1\n O O24 1 0.5722 0.3516 0.9522 1\n O O25 1 0.0722 0.6484 0.5478 1\n O O26 1 0.4278 0.6484 0.0478 1\n O O27 1 0.9278 0.3516 0.4522 1\n O O28 1 0.0670 0.5027 0.9007 1\n O O29 1 0.5670 0.4973 0.5993 1\n O O30 1 0.9330 0.4973 0.0993 1\n O O31 1 0.4330 0.5027 0.4007 1\n O O32 1 0.9305 0.0835 0.2192 1\n O O33 1 0.4305 0.9165 0.2808 1\n O O34 1 0.0695 0.9165 0.7808 1\n O O35 1 0.5695 0.0835 0.7192 1\n O O36 1 0.9022 0.7338 0.3467 1\n O O37 1 0.4022 0.2662 0.1533 1\n O O38 1 0.0978 0.2662 0.6533 1\n O O39 1 0.5978 0.7338 0.8467 1\n O O40 1 0.0850 0.4156 0.2840 1\n O O41 1 0.5850 0.5844 0.2160 1\n O O42 1 0.9150 0.5844 0.7160 1\n O O43 1 0.4150 0.4156 0.7840 1\n O O44 1 0.5996 0.8480 0.4611 1\n O O45 1 0.0996 0.1520 0.0389 1\n O O46 1 0.4004 0.1520 0.5389 1\n O O47 1 0.9004 0.8480 0.9611 1\n", + "output": "data_image0\n_chemical_formula_structural Nb11Cu4O32\n_chemical_formula_sum \"Nb11 Cu4 O32\"\n_cell_length_a 5.1010\n_cell_length_b 7.6621\n_cell_length_c 15.5629\n_cell_angle_alpha 72.8315\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.7404 0.5171 0.8351 1.0000\n Nb Nb2 1.0000 0.2404 0.4829 0.6649 1.0000\n Nb Nb3 1.0000 0.2596 0.4829 0.1649 1.0000\n Nb Nb4 1.0000 0.2458 0.2514 0.9241 1.0000\n Nb Nb5 1.0000 0.7458 0.7486 0.5759 1.0000\n Nb Nb6 1.0000 0.7542 0.7486 0.0759 1.0000\n Nb Nb7 1.0000 0.2542 0.2514 0.4241 1.0000\n Nb Nb8 1.0000 0.7355 0.0080 0.8327 1.0000\n Nb Nb9 1.0000 0.2354 0.9920 0.6673 1.0000\n Nb Nb10 1.0000 0.2646 0.9920 0.1673 1.0000\n Nb Nb11 1.0000 0.7645 0.0080 0.3327 1.0000\n Cu Cu1 1.0000 0.7418 0.2661 0.5778 1.0000\n Cu Cu2 1.0000 0.2418 0.7339 0.9222 1.0000\n Cu Cu3 1.0000 0.2582 0.7339 0.4222 1.0000\n Cu Cu4 1.0000 0.7582 0.2661 0.0778 1.0000\n O O1 1.0000 0.9196 0.2197 0.8453 1.0000\n O O2 1.0000 0.4196 0.7803 0.6547 1.0000\n O O3 1.0000 0.0804 0.7803 0.1547 1.0000\n O O4 1.0000 0.5804 0.2197 0.3453 1.0000\n O O5 1.0000 0.4251 0.0422 0.9000 1.0000\n O O6 1.0000 0.9251 0.9578 0.6000 1.0000\n O O7 1.0000 0.5749 0.9578 0.1000 1.0000\n O O8 1.0000 0.0749 0.0422 0.4000 1.0000\n O O9 1.0000 0.5722 0.3516 0.9522 1.0000\n O O10 1.0000 0.0722 0.6484 0.5478 1.0000\n O O11 1.0000 0.4278 0.6484 0.0478 1.0000\n O O12 1.0000 0.9278 0.3516 0.4522 1.0000\n O O13 1.0000 0.0670 0.5027 0.9007 1.0000\n O O14 1.0000 0.5670 0.4973 0.5993 1.0000\n O O15 1.0000 0.9330 0.4973 0.0993 1.0000\n O O16 1.0000 0.4330 0.5027 0.4007 1.0000\n O O17 1.0000 0.9305 0.0835 0.2192 1.0000\n O O18 1.0000 0.4305 0.9165 0.2808 1.0000\n O O19 1.0000 0.0695 0.9165 0.7808 1.0000\n O O20 1.0000 0.5695 0.0835 0.7192 1.0000\n O O21 1.0000 0.9022 0.7338 0.3467 1.0000\n O O22 1.0000 0.4022 0.2662 0.1533 1.0000\n O O23 1.0000 0.0978 0.2662 0.6533 1.0000\n O O24 1.0000 0.5978 0.7338 0.8467 1.0000\n O O25 1.0000 0.0850 0.4156 0.2840 1.0000\n O O26 1.0000 0.5850 0.5844 0.2160 1.0000\n O O27 1.0000 0.9150 0.5844 0.7160 1.0000\n O O28 1.0000 0.4150 0.4156 0.7840 1.0000\n O O29 1.0000 0.5996 0.8480 0.4611 1.0000\n O O30 1.0000 0.0996 0.1520 0.0389 1.0000\n O O31 1.0000 0.4004 0.1520 0.5389 1.0000\n O O32 1.0000 0.9004 0.8480 0.9611 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La6CuSb15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.7398\n_cell_length_b 12.7398\n_cell_length_c 4.3143\n_cell_angle_alpha 80.2962\n_cell_angle_beta 80.2962\n_cell_angle_gamma 101.4276\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La6CuSb15\n_chemical_formula_sum 'La6 Cu1 Sb15'\n_cell_volume 661.5779\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.3257 0.6756 0.9316 1\n La La1 1 0.6756 0.3257 0.9316 1\n La La2 1 0.2681 0.0045 0.7974 1\n La La3 1 0.7256 0.9968 0.0721 1\n La La4 1 0.9968 0.7256 0.0721 1\n La La5 1 0.0045 0.2681 0.7974 1\n Cu Cu6 1 0.2632 0.2632 0.6753 1\n Sb Sb7 1 0.4025 0.4025 0.0306 1\n Sb Sb8 1 0.5937 0.5937 0.8371 1\n Sb Sb9 1 0.4655 0.2448 0.5761 1\n Sb Sb10 1 0.5436 0.7520 0.2851 1\n Sb Sb11 1 0.7520 0.5436 0.2851 1\n Sb Sb12 1 0.2448 0.4655 0.5761 1\n Sb Sb13 1 0.5106 0.9142 0.7186 1\n Sb Sb14 1 0.4852 0.0808 0.1498 1\n Sb Sb15 1 0.0808 0.4852 0.1498 1\n Sb Sb16 1 0.9142 0.5106 0.7186 1\n Sb Sb17 1 0.1582 0.1582 0.2771 1\n Sb Sb18 1 0.8587 0.8587 0.5750 1\n Sb Sb19 1 0.1996 0.7991 0.4342 1\n Sb Sb20 1 0.7991 0.1996 0.4342 1\n Sb Sb21 1 0.9927 0.9927 0.9426 1\n", + "output": "data_image0\n_chemical_formula_structural La6CuSb14\n_chemical_formula_sum \"La6 Cu1 Sb14\"\n_cell_length_a 12.7398\n_cell_length_b 12.7398\n_cell_length_c 4.3143\n_cell_angle_alpha 80.2962\n_cell_angle_beta 80.2962\n_cell_angle_gamma 101.4276\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.3257 0.6756 0.9316 1.0000\n La La2 1.0000 0.6756 0.3257 0.9316 1.0000\n La La3 1.0000 0.2681 0.0045 0.7974 1.0000\n La La4 1.0000 0.7256 0.9968 0.0721 1.0000\n La La5 1.0000 0.9968 0.7256 0.0721 1.0000\n La La6 1.0000 0.0045 0.2681 0.7974 1.0000\n Cu Cu1 1.0000 0.2632 0.2632 0.6753 1.0000\n Sb Sb1 1.0000 0.4025 0.4025 0.0306 1.0000\n Sb Sb2 1.0000 0.5937 0.5937 0.8371 1.0000\n Sb Sb3 1.0000 0.4655 0.2448 0.5761 1.0000\n Sb Sb4 1.0000 0.5436 0.7520 0.2851 1.0000\n Sb Sb5 1.0000 0.7520 0.5436 0.2851 1.0000\n Sb Sb6 1.0000 0.2448 0.4655 0.5761 1.0000\n Sb Sb7 1.0000 0.5106 0.9142 0.7186 1.0000\n Sb Sb8 1.0000 0.4852 0.0808 0.1498 1.0000\n Sb Sb9 1.0000 0.0808 0.4852 0.1498 1.0000\n Sb Sb10 1.0000 0.9142 0.5106 0.7186 1.0000\n Sb Sb11 1.0000 0.1582 0.1582 0.2771 1.0000\n Sb Sb12 1.0000 0.8587 0.8587 0.5750 1.0000\n Sb Sb13 1.0000 0.7991 0.1996 0.4342 1.0000\n Sb Sb14 1.0000 0.9927 0.9927 0.9426 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_P3Se4I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7278\n_cell_length_b 11.6545\n_cell_length_c 14.6103\n_cell_angle_alpha 61.7548\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3Se4I\n_chemical_formula_sum 'P12 Se16 I4'\n_cell_volume 1009.1860\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.1517 0.8207 0.1274 1\n P P1 1 0.6517 0.1793 0.3726 1\n P P2 1 0.8483 0.1793 0.8726 1\n P P3 1 0.3483 0.8207 0.6274 1\n P P4 1 0.9063 0.6737 0.9908 1\n P P5 1 0.4063 0.3263 0.5092 1\n P P6 1 0.0937 0.3263 0.0092 1\n P P7 1 0.5937 0.6737 0.4908 1\n P P8 1 0.2239 0.7109 0.9544 1\n P P9 1 0.7239 0.2891 0.5456 1\n P P10 1 0.7761 0.2891 0.0456 1\n P P11 1 0.2761 0.7109 0.4544 1\n Se Se12 1 0.2892 0.8908 0.9682 1\n Se Se13 1 0.7892 0.1092 0.5318 1\n Se Se14 1 0.7108 0.1092 0.0318 1\n Se Se15 1 0.2108 0.8908 0.4682 1\n Se Se16 1 0.8504 0.7454 0.1079 1\n Se Se17 1 0.3504 0.2546 0.3921 1\n Se Se18 1 0.1496 0.2546 0.8921 1\n Se Se19 1 0.6496 0.7454 0.6079 1\n Se Se20 1 0.3262 0.5445 0.1064 1\n Se Se21 1 0.8262 0.4555 0.3936 1\n Se Se22 1 0.6738 0.4555 0.8936 1\n Se Se23 1 0.1738 0.5445 0.6064 1\n Se Se24 1 0.3217 0.6391 0.2214 1\n Se Se25 1 0.8217 0.3609 0.2786 1\n Se Se26 1 0.6783 0.3609 0.7786 1\n Se Se27 1 0.1783 0.6391 0.7214 1\n I I28 1 0.7754 0.8499 0.8204 1\n I I29 1 0.2754 0.1501 0.6796 1\n I I30 1 0.2246 0.1501 0.1796 1\n I I31 1 0.7246 0.8499 0.3204 1\n", + "output": "data_image0\n_chemical_formula_structural P12Se15I4\n_chemical_formula_sum \"P12 Se15 I4\"\n_cell_length_a 6.7278\n_cell_length_b 11.6545\n_cell_length_c 14.6103\n_cell_angle_alpha 61.7548\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1.0000 0.1517 0.8207 0.1274 1.0000\n P P2 1.0000 0.6517 0.1793 0.3726 1.0000\n P P3 1.0000 0.8483 0.1793 0.8726 1.0000\n P P4 1.0000 0.3483 0.8207 0.6274 1.0000\n P P5 1.0000 0.9063 0.6737 0.9908 1.0000\n P P6 1.0000 0.4063 0.3263 0.5092 1.0000\n P P7 1.0000 0.0937 0.3263 0.0092 1.0000\n P P8 1.0000 0.5937 0.6737 0.4908 1.0000\n P P9 1.0000 0.2239 0.7109 0.9544 1.0000\n P P10 1.0000 0.7239 0.2891 0.5456 1.0000\n P P11 1.0000 0.7761 0.2891 0.0456 1.0000\n P P12 1.0000 0.2761 0.7109 0.4544 1.0000\n Se Se1 1.0000 0.2892 0.8908 0.9682 1.0000\n Se Se2 1.0000 0.7892 0.1092 0.5318 1.0000\n Se Se3 1.0000 0.7108 0.1092 0.0318 1.0000\n Se Se4 1.0000 0.2108 0.8908 0.4682 1.0000\n Se Se5 1.0000 0.8504 0.7454 0.1079 1.0000\n Se Se6 1.0000 0.3504 0.2546 0.3921 1.0000\n Se Se7 1.0000 0.1496 0.2546 0.8921 1.0000\n Se Se8 1.0000 0.6496 0.7454 0.6079 1.0000\n Se Se9 1.0000 0.3262 0.5445 0.1064 1.0000\n Se Se10 1.0000 0.8262 0.4555 0.3936 1.0000\n Se Se11 1.0000 0.6738 0.4555 0.8936 1.0000\n Se Se12 1.0000 0.1738 0.5445 0.6064 1.0000\n Se Se13 1.0000 0.3217 0.6391 0.2214 1.0000\n Se Se14 1.0000 0.6783 0.3609 0.7786 1.0000\n Se Se15 1.0000 0.1783 0.6391 0.7214 1.0000\n I I1 1.0000 0.7754 0.8499 0.8204 1.0000\n I I2 1.0000 0.2754 0.1501 0.6796 1.0000\n I I3 1.0000 0.2246 0.1501 0.1796 1.0000\n I I4 1.0000 0.7246 0.8499 0.3204 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tl2PSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1349\n_cell_length_b 12.4001\n_cell_length_c 12.6137\n_cell_angle_alpha 80.3688\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2PSe3\n_chemical_formula_sum 'Tl16 P8 Se24'\n_cell_volume 1408.6541\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.8505 0.5248 0.6866 1\n Tl Tl1 1 0.3505 0.4752 0.8134 1\n Tl Tl2 1 0.1495 0.4752 0.3134 1\n Tl Tl3 1 0.6495 0.5248 0.1866 1\n Tl Tl4 1 0.6819 0.8003 0.2538 1\n Tl Tl5 1 0.1819 0.1997 0.2462 1\n Tl Tl6 1 0.3181 0.1997 0.7462 1\n Tl Tl7 1 0.8181 0.8003 0.7538 1\n Tl Tl8 1 0.6085 0.0974 0.5702 1\n Tl Tl9 1 0.1085 0.9026 0.9298 1\n Tl Tl10 1 0.3915 0.9026 0.4298 1\n Tl Tl11 1 0.8915 0.0974 0.0702 1\n Tl Tl12 1 0.5385 0.2947 0.0503 1\n Tl Tl13 1 0.0385 0.7053 0.4497 1\n Tl Tl14 1 0.4615 0.7053 0.9497 1\n Tl Tl15 1 0.9615 0.2947 0.5503 1\n P P16 1 0.4266 0.0045 0.0721 1\n P P17 1 0.9266 0.9955 0.4279 1\n P P18 1 0.5734 0.9955 0.9279 1\n P P19 1 0.0734 0.0045 0.5721 1\n P P20 1 0.5781 0.4336 0.4827 1\n P P21 1 0.0781 0.5664 0.0173 1\n P P22 1 0.4219 0.5664 0.5173 1\n P P23 1 0.9219 0.4336 0.9827 1\n Se Se24 1 0.5661 0.0547 0.1972 1\n Se Se25 1 0.0661 0.9453 0.3028 1\n Se Se26 1 0.4339 0.9453 0.8028 1\n Se Se27 1 0.9339 0.0547 0.6972 1\n Se Se28 1 0.4747 0.3417 0.3708 1\n Se Se29 1 0.9747 0.6583 0.1292 1\n Se Se30 1 0.5253 0.6583 0.6292 1\n Se Se31 1 0.0253 0.3417 0.8708 1\n Se Se32 1 0.8344 0.1587 0.3777 1\n Se Se33 1 0.3344 0.8413 0.1223 1\n Se Se34 1 0.1656 0.8413 0.6223 1\n Se Se35 1 0.6656 0.1587 0.8777 1\n Se Se36 1 0.1221 0.6636 0.8574 1\n Se Se37 1 0.6221 0.3364 0.6426 1\n Se Se38 1 0.8779 0.3364 0.1426 1\n Se Se39 1 0.3779 0.6636 0.3574 1\n Se Se40 1 0.7633 0.8705 0.4891 1\n Se Se41 1 0.2633 0.1295 0.0109 1\n Se Se42 1 0.2367 0.1295 0.5109 1\n Se Se43 1 0.7367 0.8705 0.9891 1\n Se Se44 1 0.7239 0.5191 0.9154 1\n Se Se45 1 0.2239 0.4809 0.5846 1\n Se Se46 1 0.2761 0.4809 0.0846 1\n Se Se47 1 0.7761 0.5191 0.4154 1\n", + "output": "data_image0\n_chemical_formula_structural Tl16P8Se23\n_chemical_formula_sum \"Tl16 P8 Se23\"\n_cell_length_a 9.1349\n_cell_length_b 12.4001\n_cell_length_c 12.6137\n_cell_angle_alpha 80.3688\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.8505 0.5248 0.6866 1.0000\n Tl Tl2 1.0000 0.3505 0.4752 0.8134 1.0000\n Tl Tl3 1.0000 0.1495 0.4752 0.3134 1.0000\n Tl Tl4 1.0000 0.6495 0.5248 0.1866 1.0000\n Tl Tl5 1.0000 0.6819 0.8003 0.2538 1.0000\n Tl Tl6 1.0000 0.1819 0.1997 0.2462 1.0000\n Tl Tl7 1.0000 0.3181 0.1997 0.7462 1.0000\n Tl Tl8 1.0000 0.8181 0.8003 0.7538 1.0000\n Tl Tl9 1.0000 0.6085 0.0974 0.5702 1.0000\n Tl Tl10 1.0000 0.1085 0.9026 0.9298 1.0000\n Tl Tl11 1.0000 0.3915 0.9026 0.4298 1.0000\n Tl Tl12 1.0000 0.8915 0.0974 0.0702 1.0000\n Tl Tl13 1.0000 0.5385 0.2947 0.0503 1.0000\n Tl Tl14 1.0000 0.0385 0.7053 0.4497 1.0000\n Tl Tl15 1.0000 0.4615 0.7053 0.9497 1.0000\n Tl Tl16 1.0000 0.9615 0.2947 0.5503 1.0000\n P P1 1.0000 0.4266 0.0045 0.0721 1.0000\n P P2 1.0000 0.9266 0.9955 0.4279 1.0000\n P P3 1.0000 0.5734 0.9955 0.9279 1.0000\n P P4 1.0000 0.0734 0.0045 0.5721 1.0000\n P P5 1.0000 0.5781 0.4336 0.4827 1.0000\n P P6 1.0000 0.0781 0.5664 0.0173 1.0000\n P P7 1.0000 0.4219 0.5664 0.5173 1.0000\n P P8 1.0000 0.9219 0.4336 0.9827 1.0000\n Se Se1 1.0000 0.5661 0.0547 0.1972 1.0000\n Se Se2 1.0000 0.0661 0.9453 0.3028 1.0000\n Se Se3 1.0000 0.4339 0.9453 0.8028 1.0000\n Se Se4 1.0000 0.9339 0.0547 0.6972 1.0000\n Se Se5 1.0000 0.4747 0.3417 0.3708 1.0000\n Se Se6 1.0000 0.9747 0.6583 0.1292 1.0000\n Se Se7 1.0000 0.0253 0.3417 0.8708 1.0000\n Se Se8 1.0000 0.8344 0.1587 0.3777 1.0000\n Se Se9 1.0000 0.3344 0.8413 0.1223 1.0000\n Se Se10 1.0000 0.1656 0.8413 0.6223 1.0000\n Se Se11 1.0000 0.6656 0.1587 0.8777 1.0000\n Se Se12 1.0000 0.1221 0.6636 0.8574 1.0000\n Se Se13 1.0000 0.6221 0.3364 0.6426 1.0000\n Se Se14 1.0000 0.8779 0.3364 0.1426 1.0000\n Se Se15 1.0000 0.3779 0.6636 0.3574 1.0000\n Se Se16 1.0000 0.7633 0.8705 0.4891 1.0000\n Se Se17 1.0000 0.2633 0.1295 0.0109 1.0000\n Se Se18 1.0000 0.2367 0.1295 0.5109 1.0000\n Se Se19 1.0000 0.7367 0.8705 0.9891 1.0000\n Se Se20 1.0000 0.7239 0.5191 0.9154 1.0000\n Se Se21 1.0000 0.2239 0.4809 0.5846 1.0000\n Se Se22 1.0000 0.2761 0.4809 0.0846 1.0000\n Se Se23 1.0000 0.7761 0.5191 0.4154 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2TbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9897\n_cell_length_b 5.9897\n_cell_length_c 11.3465\n_cell_angle_alpha 84.8812\n_cell_angle_beta 84.8812\n_cell_angle_gamma 120.1195\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TbO3\n_chemical_formula_sum 'Na8 Tb4 O12'\n_cell_volume 346.4351\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0859 0.9141 0.2500 1\n Na Na1 1 0.1592 0.3182 0.0002 1\n Na Na2 1 0.3182 0.1592 0.5002 1\n Na Na3 1 0.8408 0.6818 0.9998 1\n Na Na4 1 0.5000 0.0000 0.0000 1\n Na Na5 1 0.0000 0.5000 0.5000 1\n Na Na6 1 0.9141 0.0859 0.7500 1\n Na Na7 1 0.6818 0.8408 0.4998 1\n Tb Tb8 1 0.7525 0.2475 0.2500 1\n Tb Tb9 1 0.2475 0.7525 0.7500 1\n Tb Tb10 1 0.4184 0.5816 0.2500 1\n Tb Tb11 1 0.5816 0.4184 0.7500 1\n O O12 1 0.0464 0.2396 0.3637 1\n O O13 1 0.7604 0.9536 0.1363 1\n O O14 1 0.9536 0.7604 0.6363 1\n O O15 1 0.2396 0.0464 0.8637 1\n O O16 1 0.4102 0.8771 0.3613 1\n O O17 1 0.1229 0.5898 0.1387 1\n O O18 1 0.5898 0.1229 0.6387 1\n O O19 1 0.8771 0.4102 0.8613 1\n O O20 1 0.6844 0.5147 0.3609 1\n O O21 1 0.5147 0.6844 0.8609 1\n O O22 1 0.3156 0.4853 0.6391 1\n O O23 1 0.4853 0.3156 0.1391 1\n", + "output": "data_image0\n_chemical_formula_structural Na7Tb4O12\n_chemical_formula_sum \"Na7 Tb4 O12\"\n_cell_length_a 5.9897\n_cell_length_b 5.9897\n_cell_length_c 11.3465\n_cell_angle_alpha 84.8812\n_cell_angle_beta 84.8812\n_cell_angle_gamma 120.1195\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0859 0.9141 0.2500 1.0000\n Na Na2 1.0000 0.1592 0.3182 0.0002 1.0000\n Na Na3 1.0000 0.8408 0.6818 0.9998 1.0000\n Na Na4 1.0000 0.5000 0.0000 0.0000 1.0000\n Na Na5 1.0000 0.0000 0.5000 0.5000 1.0000\n Na Na6 1.0000 0.9141 0.0859 0.7500 1.0000\n Na Na7 1.0000 0.6818 0.8408 0.4998 1.0000\n Tb Tb1 1.0000 0.7525 0.2475 0.2500 1.0000\n Tb Tb2 1.0000 0.2475 0.7525 0.7500 1.0000\n Tb Tb3 1.0000 0.4184 0.5816 0.2500 1.0000\n Tb Tb4 1.0000 0.5816 0.4184 0.7500 1.0000\n O O1 1.0000 0.0464 0.2396 0.3637 1.0000\n O O2 1.0000 0.7604 0.9536 0.1363 1.0000\n O O3 1.0000 0.9536 0.7604 0.6363 1.0000\n O O4 1.0000 0.2396 0.0464 0.8637 1.0000\n O O5 1.0000 0.4102 0.8771 0.3613 1.0000\n O O6 1.0000 0.1229 0.5898 0.1387 1.0000\n O O7 1.0000 0.5898 0.1229 0.6387 1.0000\n O O8 1.0000 0.8771 0.4102 0.8613 1.0000\n O O9 1.0000 0.6844 0.5147 0.3609 1.0000\n O O10 1.0000 0.5147 0.6844 0.8609 1.0000\n O O11 1.0000 0.3156 0.4853 0.6391 1.0000\n O O12 1.0000 0.4853 0.3156 0.1391 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1596\n_cell_length_b 7.0691\n_cell_length_c 8.5104\n_cell_angle_alpha 103.0193\n_cell_angle_beta 89.9791\n_cell_angle_gamma 111.1453\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4P2O7\n_chemical_formula_sum 'Li8 P4 O14'\n_cell_volume 280.9445\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2543 0.1448 0.0118 1\n Li Li1 1 0.7457 0.8552 0.9882 1\n Li Li2 1 0.6059 0.5867 0.2459 1\n Li Li3 1 0.3941 0.4133 0.7541 1\n Li Li4 1 0.9739 0.3255 0.2094 1\n Li Li5 1 0.0261 0.6745 0.7906 1\n Li Li6 1 0.9468 0.2451 0.5504 1\n Li Li7 1 0.0532 0.7549 0.4496 1\n P P8 1 0.4278 0.2144 0.3693 1\n P P9 1 0.5722 0.7856 0.6307 1\n P P10 1 0.2158 0.7772 0.1537 1\n P P11 1 0.7842 0.2228 0.8463 1\n O O12 1 0.4840 0.7414 0.1257 1\n O O13 1 0.9913 0.6008 0.2066 1\n O O14 1 0.0087 0.3992 0.7934 1\n O O15 1 0.1179 0.8488 0.0172 1\n O O16 1 0.2634 0.7438 0.6229 1\n O O17 1 0.7366 0.2562 0.3771 1\n O O18 1 0.6820 0.7271 0.4710 1\n O O19 1 0.3180 0.2729 0.5290 1\n O O20 1 0.6611 0.7024 0.7637 1\n O O21 1 0.3389 0.2976 0.2363 1\n O O22 1 0.2656 0.9614 0.3174 1\n O O23 1 0.7344 0.0386 0.6826 1\n O O24 1 0.8821 0.1512 0.9828 1\n O O25 1 0.5160 0.2586 0.8743 1\n", + "output": "data_image0\n_chemical_formula_structural Li7P4O14\n_chemical_formula_sum \"Li7 P4 O14\"\n_cell_length_a 5.1596\n_cell_length_b 7.0691\n_cell_length_c 8.5104\n_cell_angle_alpha 103.0193\n_cell_angle_beta 89.9791\n_cell_angle_gamma 111.1453\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2543 0.1448 0.0118 1.0000\n Li Li2 1.0000 0.7457 0.8552 0.9882 1.0000\n Li Li3 1.0000 0.6059 0.5867 0.2459 1.0000\n Li Li4 1.0000 0.3941 0.4133 0.7541 1.0000\n Li Li5 1.0000 0.9739 0.3255 0.2094 1.0000\n Li Li6 1.0000 0.0261 0.6745 0.7906 1.0000\n Li Li7 1.0000 0.9468 0.2451 0.5504 1.0000\n P P1 1.0000 0.4278 0.2144 0.3693 1.0000\n P P2 1.0000 0.5722 0.7856 0.6307 1.0000\n P P3 1.0000 0.2158 0.7772 0.1537 1.0000\n P P4 1.0000 0.7842 0.2228 0.8463 1.0000\n O O1 1.0000 0.4840 0.7414 0.1257 1.0000\n O O2 1.0000 0.9913 0.6008 0.2066 1.0000\n O O3 1.0000 0.0087 0.3992 0.7934 1.0000\n O O4 1.0000 0.1179 0.8488 0.0172 1.0000\n O O5 1.0000 0.2634 0.7438 0.6229 1.0000\n O O6 1.0000 0.7366 0.2562 0.3771 1.0000\n O O7 1.0000 0.6820 0.7271 0.4710 1.0000\n O O8 1.0000 0.3180 0.2729 0.5290 1.0000\n O O9 1.0000 0.6611 0.7024 0.7637 1.0000\n O O10 1.0000 0.3389 0.2976 0.2363 1.0000\n O O11 1.0000 0.2656 0.9614 0.3174 1.0000\n O O12 1.0000 0.7344 0.0386 0.6826 1.0000\n O O13 1.0000 0.8821 0.1512 0.9828 1.0000\n O O14 1.0000 0.5160 0.2586 0.8743 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm4Cl6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.7073\n_cell_length_b 8.7073\n_cell_length_c 8.2834\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm4Cl6O\n_chemical_formula_sum 'Sm8 Cl12 O2'\n_cell_volume 543.8819\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8153 0.1847 0.5462 1\n Sm Sm1 1 0.6306 0.8153 0.0462 1\n Sm Sm2 1 0.1847 0.3694 0.0462 1\n Sm Sm3 1 0.8153 0.6306 0.5462 1\n Sm Sm4 1 0.3694 0.1847 0.5462 1\n Sm Sm5 1 0.1847 0.8153 0.0462 1\n Sm Sm6 1 0.6667 0.3333 0.8464 1\n Sm Sm7 1 0.3333 0.6667 0.3464 1\n Cl Cl8 1 0.4825 0.9650 0.7129 1\n Cl Cl9 1 0.5175 0.0350 0.2129 1\n Cl Cl10 1 0.9650 0.4825 0.2129 1\n Cl Cl11 1 0.4825 0.5175 0.7129 1\n Cl Cl12 1 0.8628 0.1372 0.8898 1\n Cl Cl13 1 0.7255 0.8628 0.3898 1\n Cl Cl14 1 0.5175 0.4825 0.2129 1\n Cl Cl15 1 0.0350 0.5175 0.7129 1\n Cl Cl16 1 0.1372 0.8628 0.3898 1\n Cl Cl17 1 0.2745 0.1372 0.8898 1\n Cl Cl18 1 0.8628 0.7255 0.8898 1\n Cl Cl19 1 0.1372 0.2745 0.3898 1\n O O20 1 0.3333 0.6667 0.0634 1\n O O21 1 0.6667 0.3333 0.5634 1\n", + "output": "data_image0\n_chemical_formula_structural Sm7Cl12O2\n_chemical_formula_sum \"Sm7 Cl12 O2\"\n_cell_length_a 8.7073\n_cell_length_b 8.7073\n_cell_length_c 8.2834\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8153 0.1847 0.5462 1.0000\n Sm Sm2 1.0000 0.6306 0.8153 0.0462 1.0000\n Sm Sm3 1.0000 0.1847 0.3694 0.0462 1.0000\n Sm Sm4 1.0000 0.8153 0.6306 0.5462 1.0000\n Sm Sm5 1.0000 0.3694 0.1847 0.5462 1.0000\n Sm Sm6 1.0000 0.1847 0.8153 0.0462 1.0000\n Sm Sm7 1.0000 0.3333 0.6667 0.3464 1.0000\n Cl Cl1 1.0000 0.4825 0.9650 0.7129 1.0000\n Cl Cl2 1.0000 0.5175 0.0350 0.2129 1.0000\n Cl Cl3 1.0000 0.9650 0.4825 0.2129 1.0000\n Cl Cl4 1.0000 0.4825 0.5175 0.7129 1.0000\n Cl Cl5 1.0000 0.8628 0.1372 0.8898 1.0000\n Cl Cl6 1.0000 0.7255 0.8628 0.3898 1.0000\n Cl Cl7 1.0000 0.5175 0.4825 0.2129 1.0000\n Cl Cl8 1.0000 0.0350 0.5175 0.7129 1.0000\n Cl Cl9 1.0000 0.1372 0.8628 0.3898 1.0000\n Cl Cl10 1.0000 0.2745 0.1372 0.8898 1.0000\n Cl Cl11 1.0000 0.8628 0.7255 0.8898 1.0000\n Cl Cl12 1.0000 0.1372 0.2745 0.3898 1.0000\n O O1 1.0000 0.3333 0.6667 0.0634 1.0000\n O O2 1.0000 0.6667 0.3333 0.5634 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y2NCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8281\n_cell_length_b 8.1243\n_cell_length_c 9.6645\n_cell_angle_alpha 72.2850\n_cell_angle_beta 78.5771\n_cell_angle_gamma 76.3733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2NCl3\n_chemical_formula_sum 'Y4 N2 Cl6'\n_cell_volume 275.6590\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.1368 0.0189 0.7076 1\n Y Y1 1 0.8632 0.9811 0.2924 1\n Y Y2 1 0.4124 0.2209 0.9543 1\n Y Y3 1 0.5876 0.7791 0.0457 1\n N N4 1 0.5763 0.0040 0.8434 1\n N N5 1 0.4237 0.9960 0.1566 1\n Cl Cl6 1 0.9493 0.3539 0.7476 1\n Cl Cl7 1 0.0507 0.6461 0.2524 1\n Cl Cl8 1 0.3368 0.8136 0.5128 1\n Cl Cl9 1 0.6632 0.1864 0.4872 1\n Cl Cl10 1 0.2263 0.6621 0.8853 1\n Cl Cl11 1 0.7737 0.3379 0.1147 1\n", + "output": "data_image0\n_chemical_formula_structural Y4N2Cl5\n_chemical_formula_sum \"Y4 N2 Cl5\"\n_cell_length_a 3.8281\n_cell_length_b 8.1243\n_cell_length_c 9.6645\n_cell_angle_alpha 72.2850\n_cell_angle_beta 78.5771\n_cell_angle_gamma 76.3733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.1368 0.0189 0.7076 1.0000\n Y Y2 1.0000 0.8632 0.9811 0.2924 1.0000\n Y Y3 1.0000 0.4124 0.2209 0.9543 1.0000\n Y Y4 1.0000 0.5876 0.7791 0.0457 1.0000\n N N1 1.0000 0.5763 0.0040 0.8434 1.0000\n N N2 1.0000 0.4237 0.9960 0.1566 1.0000\n Cl Cl1 1.0000 0.9493 0.3539 0.7476 1.0000\n Cl Cl2 1.0000 0.0507 0.6461 0.2524 1.0000\n Cl Cl3 1.0000 0.3368 0.8136 0.5128 1.0000\n Cl Cl4 1.0000 0.2263 0.6621 0.8853 1.0000\n Cl Cl5 1.0000 0.7737 0.3379 0.1147 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3CoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6791\n_cell_length_b 9.4472\n_cell_length_c 9.4472\n_cell_angle_alpha 90.0019\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3CoO2\n_chemical_formula_sum 'Na12 Co4 O8'\n_cell_volume 417.6094\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.1413 0.1413 1\n Na Na1 1 0.5000 0.8587 0.8587 1\n Na Na2 1 0.0000 0.3587 0.6413 1\n Na Na3 1 0.0000 0.6413 0.3587 1\n Na Na4 1 0.0000 0.0261 0.6583 1\n Na Na5 1 0.0000 0.9739 0.3417 1\n Na Na6 1 0.5000 0.8416 0.5261 1\n Na Na7 1 0.5000 0.1584 0.4739 1\n Na Na8 1 0.0000 0.6583 0.0261 1\n Na Na9 1 0.5000 0.4739 0.1584 1\n Na Na10 1 0.0000 0.3417 0.9739 1\n Na Na11 1 0.5000 0.5261 0.8416 1\n Co Co12 1 0.0000 0.3230 0.3231 1\n Co Co13 1 0.5000 0.8230 0.1769 1\n Co Co14 1 0.5000 0.1769 0.8230 1\n Co Co15 1 0.0000 0.6770 0.6770 1\n O O16 1 0.5000 0.0401 0.6952 1\n O O17 1 0.0000 0.8048 0.5401 1\n O O18 1 0.5000 0.6952 0.0401 1\n O O19 1 0.0000 0.4599 0.1952 1\n O O20 1 0.5000 0.3049 0.9600 1\n O O21 1 0.0000 0.5401 0.8048 1\n O O22 1 0.5000 0.9600 0.3049 1\n O O23 1 0.0000 0.1952 0.4599 1\n", + "output": "data_image0\n_chemical_formula_structural Na11Co4O8\n_chemical_formula_sum \"Na11 Co4 O8\"\n_cell_length_a 4.6791\n_cell_length_b 9.4472\n_cell_length_c 9.4472\n_cell_angle_alpha 90.0019\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.1413 0.1413 1.0000\n Na Na2 1.0000 0.5000 0.8587 0.8587 1.0000\n Na Na3 1.0000 0.0000 0.3587 0.6413 1.0000\n Na Na4 1.0000 0.0000 0.6413 0.3587 1.0000\n Na Na5 1.0000 0.0000 0.0261 0.6583 1.0000\n Na Na6 1.0000 0.5000 0.8416 0.5261 1.0000\n Na Na7 1.0000 0.5000 0.1584 0.4739 1.0000\n Na Na8 1.0000 0.0000 0.6583 0.0261 1.0000\n Na Na9 1.0000 0.5000 0.4739 0.1584 1.0000\n Na Na10 1.0000 0.0000 0.3417 0.9739 1.0000\n Na Na11 1.0000 0.5000 0.5261 0.8416 1.0000\n Co Co1 1.0000 0.0000 0.3230 0.3231 1.0000\n Co Co2 1.0000 0.5000 0.8230 0.1769 1.0000\n Co Co3 1.0000 0.5000 0.1769 0.8230 1.0000\n Co Co4 1.0000 0.0000 0.6770 0.6770 1.0000\n O O1 1.0000 0.5000 0.0401 0.6952 1.0000\n O O2 1.0000 0.0000 0.8048 0.5401 1.0000\n O O3 1.0000 0.5000 0.6952 0.0401 1.0000\n O O4 1.0000 0.0000 0.4599 0.1952 1.0000\n O O5 1.0000 0.5000 0.3049 0.9600 1.0000\n O O6 1.0000 0.0000 0.5401 0.8048 1.0000\n O O7 1.0000 0.5000 0.9600 0.3049 1.0000\n O O8 1.0000 0.0000 0.1952 0.4599 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_UBr4(NO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1050\n_cell_length_b 4.7213\n_cell_length_c 13.6953\n_cell_angle_alpha 115.9289\n_cell_angle_beta 77.6357\n_cell_angle_gamma 136.1608\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UBr4(NO2)2\n_chemical_formula_sum 'U1 Br4 N2 O4'\n_cell_volume 282.3678\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0000 -0.0000 -0.0000 1\n Br Br1 1 0.7508 0.6387 0.6109 1\n Br Br2 1 0.2492 0.3613 0.3891 1\n Br Br3 1 0.6019 0.4399 0.1285 1\n Br Br4 1 0.3981 0.5601 0.8715 1\n N N5 1 0.1022 0.9787 0.5954 1\n N N6 1 0.8978 0.0213 0.4046 1\n O O7 1 0.9359 0.3382 0.0834 1\n O O8 1 0.0641 0.6618 0.9166 1\n O O9 1 0.3547 0.4503 0.1223 1\n O O10 1 0.6453 0.5497 0.8777 1\n", + "output": "data_image0\n_chemical_formula_structural UBr3N2O4\n_chemical_formula_sum \"U1 Br3 N2 O4\"\n_cell_length_a 7.1050\n_cell_length_b 4.7213\n_cell_length_c 13.6953\n_cell_angle_alpha 115.9289\n_cell_angle_beta 77.6357\n_cell_angle_gamma 136.1608\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br1 1.0000 0.7508 0.6387 0.6109 1.0000\n Br Br2 1.0000 0.6019 0.4399 0.1285 1.0000\n Br Br3 1.0000 0.3981 0.5601 0.8715 1.0000\n N N1 1.0000 0.1022 0.9787 0.5954 1.0000\n N N2 1.0000 0.8978 0.0213 0.4046 1.0000\n O O1 1.0000 0.9359 0.3382 0.0834 1.0000\n O O2 1.0000 0.0641 0.6618 0.9166 1.0000\n O O3 1.0000 0.3547 0.4503 0.1223 1.0000\n O O4 1.0000 0.6453 0.5497 0.8777 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3(SnP2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9510\n_cell_length_b 7.9449\n_cell_length_c 19.4867\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.8198\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3(SnP2)2\n_chemical_formula_sum 'Ba12 Sn8 P16'\n_cell_volume 1134.6230\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.9333 0.2965 0.3119 1\n Ba Ba1 1 0.5667 0.7035 0.8119 1\n Ba Ba2 1 0.0667 0.7035 0.6881 1\n Ba Ba3 1 0.4333 0.2965 0.1881 1\n Ba Ba4 1 0.5442 0.2319 0.9371 1\n Ba Ba5 1 0.9558 0.7681 0.4371 1\n Ba Ba6 1 0.4558 0.7681 0.0629 1\n Ba Ba7 1 0.0442 0.2319 0.5629 1\n Ba Ba8 1 0.5502 0.1827 0.6948 1\n Ba Ba9 1 0.9498 0.8173 0.1948 1\n Ba Ba10 1 0.4498 0.8173 0.3052 1\n Ba Ba11 1 0.0502 0.1827 0.8052 1\n Sn Sn12 1 0.4150 0.3531 0.3794 1\n Sn Sn13 1 0.0850 0.6469 0.8794 1\n Sn Sn14 1 0.5850 0.6469 0.6206 1\n Sn Sn15 1 0.9150 0.3531 0.1206 1\n Sn Sn16 1 0.9460 0.7729 0.9939 1\n Sn Sn17 1 0.4460 0.7729 0.5061 1\n Sn Sn18 1 0.0540 0.2271 0.0061 1\n Sn Sn19 1 0.5540 0.2271 0.4939 1\n P P20 1 0.6841 0.5564 0.3104 1\n P P21 1 0.8159 0.4436 0.8104 1\n P P22 1 0.3159 0.4436 0.6896 1\n P P23 1 0.1841 0.5564 0.1896 1\n P P24 1 0.7227 0.5293 0.0711 1\n P P25 1 0.7773 0.4707 0.5711 1\n P P26 1 0.2773 0.4707 0.9289 1\n P P27 1 0.2227 0.5293 0.4289 1\n P P28 1 0.7021 0.0703 0.1803 1\n P P29 1 0.7979 0.9297 0.6803 1\n P P30 1 0.2979 0.9297 0.8197 1\n P P31 1 0.2021 0.0703 0.3197 1\n P P32 1 0.7909 0.9745 0.9437 1\n P P33 1 0.2909 0.9745 0.5563 1\n P P34 1 0.2091 0.0255 0.0563 1\n P P35 1 0.7091 0.0255 0.4437 1\n", + "output": "data_image0\n_chemical_formula_structural Ba11Sn8P16\n_chemical_formula_sum \"Ba11 Sn8 P16\"\n_cell_length_a 7.9510\n_cell_length_b 7.9449\n_cell_length_c 19.4867\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.8198\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.9333 0.2965 0.3119 1.0000\n Ba Ba2 1.0000 0.5667 0.7035 0.8119 1.0000\n Ba Ba3 1.0000 0.0667 0.7035 0.6881 1.0000\n Ba Ba4 1.0000 0.4333 0.2965 0.1881 1.0000\n Ba Ba5 1.0000 0.5442 0.2319 0.9371 1.0000\n Ba Ba6 1.0000 0.9558 0.7681 0.4371 1.0000\n Ba Ba7 1.0000 0.0442 0.2319 0.5629 1.0000\n Ba Ba8 1.0000 0.5502 0.1827 0.6948 1.0000\n Ba Ba9 1.0000 0.9498 0.8173 0.1948 1.0000\n Ba Ba10 1.0000 0.4498 0.8173 0.3052 1.0000\n Ba Ba11 1.0000 0.0502 0.1827 0.8052 1.0000\n Sn Sn1 1.0000 0.4150 0.3531 0.3794 1.0000\n Sn Sn2 1.0000 0.0850 0.6469 0.8794 1.0000\n Sn Sn3 1.0000 0.5850 0.6469 0.6206 1.0000\n Sn Sn4 1.0000 0.9150 0.3531 0.1206 1.0000\n Sn Sn5 1.0000 0.9460 0.7729 0.9939 1.0000\n Sn Sn6 1.0000 0.4460 0.7729 0.5061 1.0000\n Sn Sn7 1.0000 0.0540 0.2271 0.0061 1.0000\n Sn Sn8 1.0000 0.5540 0.2271 0.4939 1.0000\n P P1 1.0000 0.6841 0.5564 0.3104 1.0000\n P P2 1.0000 0.8159 0.4436 0.8104 1.0000\n P P3 1.0000 0.3159 0.4436 0.6896 1.0000\n P P4 1.0000 0.1841 0.5564 0.1896 1.0000\n P P5 1.0000 0.7227 0.5293 0.0711 1.0000\n P P6 1.0000 0.7773 0.4707 0.5711 1.0000\n P P7 1.0000 0.2773 0.4707 0.9289 1.0000\n P P8 1.0000 0.2227 0.5293 0.4289 1.0000\n P P9 1.0000 0.7021 0.0703 0.1803 1.0000\n P P10 1.0000 0.7979 0.9297 0.6803 1.0000\n P P11 1.0000 0.2979 0.9297 0.8197 1.0000\n P P12 1.0000 0.2021 0.0703 0.3197 1.0000\n P P13 1.0000 0.7909 0.9745 0.9437 1.0000\n P P14 1.0000 0.2909 0.9745 0.5563 1.0000\n P P15 1.0000 0.2091 0.0255 0.0563 1.0000\n P P16 1.0000 0.7091 0.0255 0.4437 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KTe2F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6812\n_cell_length_b 9.2467\n_cell_length_c 9.3395\n_cell_angle_alpha 108.8184\n_cell_angle_beta 95.3462\n_cell_angle_gamma 96.1384\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTe2F9\n_chemical_formula_sum 'K2 Te4 F18'\n_cell_volume 376.9478\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.6169 0.7612 0.5425 1\n K K1 1 0.3831 0.2388 0.4575 1\n Te Te2 1 0.6443 0.9099 0.1769 1\n Te Te3 1 0.3557 0.0901 0.8231 1\n Te Te4 1 0.8786 0.4625 0.1920 1\n Te Te5 1 0.1214 0.5375 0.8080 1\n F F6 1 0.3023 0.7640 0.0393 1\n F F7 1 0.6977 0.2360 0.9607 1\n F F8 1 0.5648 0.9246 0.8465 1\n F F9 1 0.4352 0.0754 0.1535 1\n F F10 1 0.7733 0.5485 0.9150 1\n F F11 1 0.2267 0.4515 0.0850 1\n F F12 1 0.1393 0.6004 0.3571 1\n F F13 1 0.8607 0.3996 0.6429 1\n F F14 1 0.0122 0.2955 0.2368 1\n F F15 1 0.9878 0.7045 0.7632 1\n F F16 1 0.6263 0.0889 0.6848 1\n F F17 1 0.3737 0.9111 0.3152 1\n F F18 1 0.3535 0.5406 0.6430 1\n F F19 1 0.6465 0.4594 0.3570 1\n F F20 1 0.1443 0.9364 0.6360 1\n F F21 1 0.8557 0.0636 0.3640 1\n F F22 1 0.2563 0.2608 0.7455 1\n F F23 1 0.7437 0.7392 0.2545 1\n", + "output": "data_image0\n_chemical_formula_structural K2Te4F17\n_chemical_formula_sum \"K2 Te4 F17\"\n_cell_length_a 4.6812\n_cell_length_b 9.2467\n_cell_length_c 9.3395\n_cell_angle_alpha 108.8184\n_cell_angle_beta 95.3462\n_cell_angle_gamma 96.1384\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.6169 0.7612 0.5425 1.0000\n K K2 1.0000 0.3831 0.2388 0.4575 1.0000\n Te Te1 1.0000 0.6443 0.9099 0.1769 1.0000\n Te Te2 1.0000 0.3557 0.0901 0.8231 1.0000\n Te Te3 1.0000 0.8786 0.4625 0.1920 1.0000\n Te Te4 1.0000 0.1214 0.5375 0.8080 1.0000\n F F1 1.0000 0.3023 0.7640 0.0393 1.0000\n F F2 1.0000 0.6977 0.2360 0.9607 1.0000\n F F3 1.0000 0.5648 0.9246 0.8465 1.0000\n F F4 1.0000 0.4352 0.0754 0.1535 1.0000\n F F5 1.0000 0.7733 0.5485 0.9150 1.0000\n F F6 1.0000 0.2267 0.4515 0.0850 1.0000\n F F7 1.0000 0.1393 0.6004 0.3571 1.0000\n F F8 1.0000 0.8607 0.3996 0.6429 1.0000\n F F9 1.0000 0.0122 0.2955 0.2368 1.0000\n F F10 1.0000 0.9878 0.7045 0.7632 1.0000\n F F11 1.0000 0.6263 0.0889 0.6848 1.0000\n F F12 1.0000 0.3737 0.9111 0.3152 1.0000\n F F13 1.0000 0.3535 0.5406 0.6430 1.0000\n F F14 1.0000 0.6465 0.4594 0.3570 1.0000\n F F15 1.0000 0.1443 0.9364 0.6360 1.0000\n F F16 1.0000 0.2563 0.2608 0.7455 1.0000\n F F17 1.0000 0.7437 0.7392 0.2545 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ta3Br7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9183\n_cell_length_b 9.9183\n_cell_length_c 11.8438\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 91.0279\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3Br7\n_chemical_formula_sum 'Ta12 Br28'\n_cell_volume 1164.9147\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.3801 0.3801 0.9193 1\n Ta Ta1 1 0.1199 0.1199 0.4193 1\n Ta Ta2 1 0.8801 0.8801 0.5807 1\n Ta Ta3 1 0.6199 0.6199 0.0807 1\n Ta Ta4 1 0.3425 0.5522 0.1081 1\n Ta Ta5 1 0.1575 0.9478 0.6081 1\n Ta Ta6 1 0.0522 0.8425 0.3919 1\n Ta Ta7 1 0.4478 0.6575 0.8919 1\n Ta Ta8 1 0.6575 0.4478 0.8919 1\n Ta Ta9 1 0.8425 0.0522 0.3919 1\n Ta Ta10 1 0.9478 0.1575 0.6081 1\n Ta Ta11 1 0.5522 0.3425 0.1081 1\n Br Br12 1 0.1181 0.6181 0.2500 1\n Br Br13 1 0.3819 0.8819 0.7500 1\n Br Br14 1 0.8819 0.3819 0.7500 1\n Br Br15 1 0.6181 0.1181 0.2500 1\n Br Br16 1 0.1496 0.3991 0.0205 1\n Br Br17 1 0.3504 0.1009 0.5205 1\n Br Br18 1 0.8991 0.6496 0.4795 1\n Br Br19 1 0.6009 0.8504 0.9795 1\n Br Br20 1 0.8504 0.6009 0.9795 1\n Br Br21 1 0.6496 0.8991 0.4795 1\n Br Br22 1 0.1009 0.3504 0.5205 1\n Br Br23 1 0.3991 0.1496 0.0205 1\n Br Br24 1 0.3712 0.3712 0.2673 1\n Br Br25 1 0.1288 0.1288 0.7673 1\n Br Br26 1 0.8712 0.8712 0.2327 1\n Br Br27 1 0.6288 0.6288 0.7327 1\n Br Br28 1 0.7558 0.2442 0.0000 1\n Br Br29 1 0.7442 0.2558 0.5000 1\n Br Br30 1 0.2442 0.7558 0.0000 1\n Br Br31 1 0.2558 0.7442 0.5000 1\n Br Br32 1 0.7224 0.4739 0.2389 1\n Br Br33 1 0.7776 0.0261 0.7389 1\n Br Br34 1 0.9739 0.2224 0.2611 1\n Br Br35 1 0.5261 0.2776 0.7611 1\n Br Br36 1 0.2776 0.5261 0.7611 1\n Br Br37 1 0.2224 0.9739 0.2611 1\n Br Br38 1 0.0261 0.7776 0.7389 1\n Br Br39 1 0.4739 0.7224 0.2389 1\n", + "output": "data_image0\n_chemical_formula_structural Ta11Br28\n_chemical_formula_sum \"Ta11 Br28\"\n_cell_length_a 9.9183\n_cell_length_b 9.9183\n_cell_length_c 11.8438\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 91.0279\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.3801 0.3801 0.9193 1.0000\n Ta Ta2 1.0000 0.1199 0.1199 0.4193 1.0000\n Ta Ta3 1.0000 0.8801 0.8801 0.5807 1.0000\n Ta Ta4 1.0000 0.6199 0.6199 0.0807 1.0000\n Ta Ta5 1.0000 0.3425 0.5522 0.1081 1.0000\n Ta Ta6 1.0000 0.1575 0.9478 0.6081 1.0000\n Ta Ta7 1.0000 0.0522 0.8425 0.3919 1.0000\n Ta Ta8 1.0000 0.4478 0.6575 0.8919 1.0000\n Ta Ta9 1.0000 0.6575 0.4478 0.8919 1.0000\n Ta Ta10 1.0000 0.8425 0.0522 0.3919 1.0000\n Ta Ta11 1.0000 0.9478 0.1575 0.6081 1.0000\n Br Br1 1.0000 0.1181 0.6181 0.2500 1.0000\n Br Br2 1.0000 0.3819 0.8819 0.7500 1.0000\n Br Br3 1.0000 0.8819 0.3819 0.7500 1.0000\n Br Br4 1.0000 0.6181 0.1181 0.2500 1.0000\n Br Br5 1.0000 0.1496 0.3991 0.0205 1.0000\n Br Br6 1.0000 0.3504 0.1009 0.5205 1.0000\n Br Br7 1.0000 0.8991 0.6496 0.4795 1.0000\n Br Br8 1.0000 0.6009 0.8504 0.9795 1.0000\n Br Br9 1.0000 0.8504 0.6009 0.9795 1.0000\n Br Br10 1.0000 0.6496 0.8991 0.4795 1.0000\n Br Br11 1.0000 0.1009 0.3504 0.5205 1.0000\n Br Br12 1.0000 0.3991 0.1496 0.0205 1.0000\n Br Br13 1.0000 0.3712 0.3712 0.2673 1.0000\n Br Br14 1.0000 0.1288 0.1288 0.7673 1.0000\n Br Br15 1.0000 0.8712 0.8712 0.2327 1.0000\n Br Br16 1.0000 0.6288 0.6288 0.7327 1.0000\n Br Br17 1.0000 0.7558 0.2442 0.0000 1.0000\n Br Br18 1.0000 0.7442 0.2558 0.5000 1.0000\n Br Br19 1.0000 0.2442 0.7558 0.0000 1.0000\n Br Br20 1.0000 0.2558 0.7442 0.5000 1.0000\n Br Br21 1.0000 0.7224 0.4739 0.2389 1.0000\n Br Br22 1.0000 0.7776 0.0261 0.7389 1.0000\n Br Br23 1.0000 0.9739 0.2224 0.2611 1.0000\n Br Br24 1.0000 0.5261 0.2776 0.7611 1.0000\n Br Br25 1.0000 0.2776 0.5261 0.7611 1.0000\n Br Br26 1.0000 0.2224 0.9739 0.2611 1.0000\n Br Br27 1.0000 0.0261 0.7776 0.7389 1.0000\n Br Br28 1.0000 0.4739 0.7224 0.2389 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cd3PCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6938\n_cell_length_b 7.6938\n_cell_length_c 7.1685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd3PCl3\n_chemical_formula_sum 'Cd6 P2 Cl6'\n_cell_volume 367.4837\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.6667 0.3333 0.4887 1\n Cd Cd1 1 0.3333 0.6667 0.5113 1\n Cd Cd2 1 0.5000 0.5000 -0.0000 1\n Cd Cd3 1 0.0000 0.5000 -0.0000 1\n Cd Cd4 1 0.5000 -0.0000 -0.0000 1\n Cd Cd5 1 0.0000 -0.0000 0.5000 1\n P P6 1 0.6667 0.3333 0.1455 1\n P P7 1 0.3333 0.6667 0.8545 1\n Cl Cl8 1 0.3406 0.1702 0.6943 1\n Cl Cl9 1 0.8296 0.6594 0.6943 1\n Cl Cl10 1 0.6594 0.8298 0.3057 1\n Cl Cl11 1 0.1704 0.3406 0.3057 1\n Cl Cl12 1 0.1702 0.8296 0.3057 1\n Cl Cl13 1 0.8298 0.1704 0.6943 1\n", + "output": "data_image0\n_chemical_formula_structural Cd6P2Cl5\n_chemical_formula_sum \"Cd6 P2 Cl5\"\n_cell_length_a 7.6938\n_cell_length_b 7.6938\n_cell_length_c 7.1685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.6667 0.3333 0.4887 1.0000\n Cd Cd2 1.0000 0.3333 0.6667 0.5113 1.0000\n Cd Cd3 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd4 1.0000 0.0000 0.5000 0.0000 1.0000\n Cd Cd5 1.0000 0.5000 0.0000 0.0000 1.0000\n Cd Cd6 1.0000 0.0000 0.0000 0.5000 1.0000\n P P1 1.0000 0.6667 0.3333 0.1455 1.0000\n P P2 1.0000 0.3333 0.6667 0.8545 1.0000\n Cl Cl1 1.0000 0.3406 0.1702 0.6943 1.0000\n Cl Cl2 1.0000 0.8296 0.6594 0.6943 1.0000\n Cl Cl3 1.0000 0.6594 0.8298 0.3057 1.0000\n Cl Cl4 1.0000 0.1704 0.3406 0.3057 1.0000\n Cl Cl5 1.0000 0.8298 0.1704 0.6943 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaSi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6268\n_cell_length_b 7.3133\n_cell_length_c 7.6278\n_cell_angle_alpha 69.5077\n_cell_angle_beta 81.4064\n_cell_angle_gamma 84.8647\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSi2O5\n_chemical_formula_sum 'Ca4 Si8 O20'\n_cell_volume 342.1185\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6102 0.0288 0.2137 1\n Ca Ca1 1 0.3898 0.9712 0.7863 1\n Ca Ca2 1 0.8162 0.4581 0.3210 1\n Ca Ca3 1 0.1838 0.5419 0.6790 1\n Si Si4 1 0.6607 0.6837 0.5794 1\n Si Si5 1 0.3393 0.3163 0.4206 1\n Si Si6 1 0.1259 0.1986 0.0702 1\n Si Si7 1 0.8741 0.8014 0.9298 1\n Si Si8 1 0.8020 0.2471 0.7794 1\n Si Si9 1 0.1980 0.7529 0.2206 1\n Si Si10 1 0.0000 0.0000 0.5000 1\n Si Si11 1 0.5000 0.5000 0.0000 1\n O O12 1 0.7520 0.6011 0.9864 1\n O O13 1 0.2480 0.3989 0.0136 1\n O O14 1 0.4761 0.6524 0.7583 1\n O O15 1 0.5239 0.3476 0.2417 1\n O O16 1 0.6208 0.3047 0.9346 1\n O O17 1 0.3792 0.6953 0.0654 1\n O O18 1 0.2488 0.1003 0.4602 1\n O O19 1 0.7512 0.8997 0.5398 1\n O O20 1 0.0216 0.2266 0.8775 1\n O O21 1 0.9784 0.7734 0.1225 1\n O O22 1 0.8845 0.1900 0.5815 1\n O O23 1 0.1155 0.8100 0.4185 1\n O O24 1 0.2813 0.0038 0.0976 1\n O O25 1 0.7187 0.9962 0.9024 1\n O O26 1 0.1726 0.5018 0.3655 1\n O O27 1 0.8274 0.4982 0.6345 1\n O O28 1 0.0502 0.8424 0.7443 1\n O O29 1 0.9498 0.1576 0.2557 1\n O O30 1 0.4262 0.3006 0.6124 1\n O O31 1 0.5738 0.6994 0.3876 1\n", + "output": "data_image0\n_chemical_formula_structural Ca4Si8O19\n_chemical_formula_sum \"Ca4 Si8 O19\"\n_cell_length_a 6.6268\n_cell_length_b 7.3133\n_cell_length_c 7.6278\n_cell_angle_alpha 69.5077\n_cell_angle_beta 81.4064\n_cell_angle_gamma 84.8647\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6102 0.0288 0.2137 1.0000\n Ca Ca2 1.0000 0.3898 0.9712 0.7863 1.0000\n Ca Ca3 1.0000 0.8162 0.4581 0.3210 1.0000\n Ca Ca4 1.0000 0.1838 0.5419 0.6790 1.0000\n Si Si1 1.0000 0.6607 0.6837 0.5794 1.0000\n Si Si2 1.0000 0.3393 0.3163 0.4206 1.0000\n Si Si3 1.0000 0.1259 0.1986 0.0702 1.0000\n Si Si4 1.0000 0.8741 0.8014 0.9298 1.0000\n Si Si5 1.0000 0.8020 0.2471 0.7794 1.0000\n Si Si6 1.0000 0.1980 0.7529 0.2206 1.0000\n Si Si7 1.0000 0.0000 0.0000 0.5000 1.0000\n Si Si8 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.7520 0.6011 0.9864 1.0000\n O O2 1.0000 0.2480 0.3989 0.0136 1.0000\n O O3 1.0000 0.4761 0.6524 0.7583 1.0000\n O O4 1.0000 0.5239 0.3476 0.2417 1.0000\n O O5 1.0000 0.6208 0.3047 0.9346 1.0000\n O O6 1.0000 0.3792 0.6953 0.0654 1.0000\n O O7 1.0000 0.2488 0.1003 0.4602 1.0000\n O O8 1.0000 0.7512 0.8997 0.5398 1.0000\n O O9 1.0000 0.0216 0.2266 0.8775 1.0000\n O O10 1.0000 0.8845 0.1900 0.5815 1.0000\n O O11 1.0000 0.1155 0.8100 0.4185 1.0000\n O O12 1.0000 0.2813 0.0038 0.0976 1.0000\n O O13 1.0000 0.7187 0.9962 0.9024 1.0000\n O O14 1.0000 0.1726 0.5018 0.3655 1.0000\n O O15 1.0000 0.8274 0.4982 0.6345 1.0000\n O O16 1.0000 0.0502 0.8424 0.7443 1.0000\n O O17 1.0000 0.9498 0.1576 0.2557 1.0000\n O O18 1.0000 0.4262 0.3006 0.6124 1.0000\n O O19 1.0000 0.5738 0.6994 0.3876 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3(Mn2Te3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9306\n_cell_length_b 7.9306\n_cell_length_c 7.5795\n_cell_angle_alpha 89.4358\n_cell_angle_beta 89.4358\n_cell_angle_gamma 120.4642\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3(Mn2Te3)2\n_chemical_formula_sum 'Na3 Mn4 Te6'\n_cell_volume 410.8128\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.3483 0.6517 0.0000 1\n Na Na1 1 0.6517 0.3483 0.0000 1\n Na Na2 1 0.0000 0.0000 0.0000 1\n Mn Mn3 1 0.3341 0.0135 0.6241 1\n Mn Mn4 1 0.9865 0.6659 0.3759 1\n Mn Mn5 1 0.6659 0.9865 0.3759 1\n Mn Mn6 1 0.0135 0.3341 0.6241 1\n Te Te7 1 0.3221 0.3221 0.7413 1\n Te Te8 1 0.6779 0.6779 0.2587 1\n Te Te9 1 0.3351 0.9842 0.2625 1\n Te Te10 1 0.0158 0.6649 0.7375 1\n Te Te11 1 0.6649 0.0158 0.7375 1\n Te Te12 1 0.9842 0.3351 0.2625 1\n", + "output": "data_image0\n_chemical_formula_structural Na3Mn4Te5\n_chemical_formula_sum \"Na3 Mn4 Te5\"\n_cell_length_a 7.9306\n_cell_length_b 7.9306\n_cell_length_c 7.5795\n_cell_angle_alpha 89.4358\n_cell_angle_beta 89.4358\n_cell_angle_gamma 120.4642\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.3483 0.6517 0.0000 1.0000\n Na Na2 1.0000 0.6517 0.3483 0.0000 1.0000\n Na Na3 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn1 1.0000 0.3341 0.0135 0.6241 1.0000\n Mn Mn2 1.0000 0.9865 0.6659 0.3759 1.0000\n Mn Mn3 1.0000 0.6659 0.9865 0.3759 1.0000\n Mn Mn4 1.0000 0.0135 0.3341 0.6241 1.0000\n Te Te1 1.0000 0.3221 0.3221 0.7413 1.0000\n Te Te2 1.0000 0.6779 0.6779 0.2587 1.0000\n Te Te3 1.0000 0.3351 0.9842 0.2625 1.0000\n Te Te4 1.0000 0.0158 0.6649 0.7375 1.0000\n Te Te5 1.0000 0.6649 0.0158 0.7375 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr11Bi10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9298\n_cell_length_b 12.9298\n_cell_length_c 13.0142\n_cell_angle_alpha 119.7857\n_cell_angle_beta 119.7857\n_cell_angle_gamma 90.0232\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr11Bi10\n_chemical_formula_sum 'Sr22 Bi20'\n_cell_volume 1548.0617\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.8341 0.8341 -0.0000 1\n Sr Sr1 1 0.1660 0.8340 0.0000 1\n Sr Sr2 1 0.8340 0.1660 0.0000 1\n Sr Sr3 1 0.1659 0.1659 0.0000 1\n Sr Sr4 1 0.6035 0.9428 0.2072 1\n Sr Sr5 1 0.7357 0.3963 0.7928 1\n Sr Sr6 1 0.0572 0.3965 0.7928 1\n Sr Sr7 1 0.3965 0.0572 0.7928 1\n Sr Sr8 1 0.3963 0.7357 0.7928 1\n Sr Sr9 1 0.2643 0.6037 0.2072 1\n Sr Sr10 1 0.9428 0.6035 0.2072 1\n Sr Sr11 1 0.6037 0.2643 0.2072 1\n Sr Sr12 1 0.6612 0.6612 0.3225 1\n Sr Sr13 1 0.3388 0.3388 0.6775 1\n Sr Sr14 1 0.9391 0.1899 0.3797 1\n Sr Sr15 1 0.8102 0.5594 0.6203 1\n Sr Sr16 1 0.8101 0.0609 0.6203 1\n Sr Sr17 1 0.5594 0.8102 0.6203 1\n Sr Sr18 1 0.0609 0.8101 0.6203 1\n Sr Sr19 1 0.1899 0.9391 0.3797 1\n Sr Sr20 1 0.4406 0.1898 0.3797 1\n Sr Sr21 1 0.1898 0.4406 0.3797 1\n Bi Bi22 1 0.3764 0.3764 0.0007 1\n Bi Bi23 1 0.6234 0.3766 0.0000 1\n Bi Bi24 1 0.3766 0.6234 0.0000 1\n Bi Bi25 1 0.6236 0.6236 -0.0007 1\n Bi Bi26 1 0.6512 -0.0000 0.0000 1\n Bi Bi27 1 -0.0000 0.6512 0.0000 1\n Bi Bi28 1 0.0000 0.3488 -0.0000 1\n Bi Bi29 1 0.3488 0.0000 -0.0000 1\n Bi Bi30 1 0.1186 0.1186 0.6503 1\n Bi Bi31 1 0.4683 0.4683 0.3493 1\n Bi Bi32 1 0.8814 0.8814 0.3497 1\n Bi Bi33 1 0.4685 0.8816 0.3500 1\n Bi Bi34 1 0.8816 0.4685 0.3500 1\n Bi Bi35 1 0.5315 0.1184 0.6500 1\n Bi Bi36 1 0.1184 0.5315 0.6500 1\n Bi Bi37 1 0.5317 0.5317 0.6507 1\n Bi Bi38 1 0.8738 0.8738 0.7476 1\n Bi Bi39 1 0.1262 0.1262 0.2524 1\n Bi Bi40 1 0.2500 0.7500 0.5000 1\n Bi Bi41 1 0.7500 0.2500 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sr21Bi20\n_chemical_formula_sum \"Sr21 Bi20\"\n_cell_length_a 12.9298\n_cell_length_b 12.9298\n_cell_length_c 13.0142\n_cell_angle_alpha 119.7857\n_cell_angle_beta 119.7857\n_cell_angle_gamma 90.0232\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.8341 0.8341 1.0000 1.0000\n Sr Sr2 1.0000 0.1660 0.8340 0.0000 1.0000\n Sr Sr3 1.0000 0.8340 0.1660 2e-08 1.0000\n Sr Sr4 1.0000 0.1659 0.1659 0.0000 1.0000\n Sr Sr5 1.0000 0.6035 0.9428 0.2072 1.0000\n Sr Sr6 1.0000 0.7357 0.3963 0.7928 1.0000\n Sr Sr7 1.0000 0.0572 0.3965 0.7928 1.0000\n Sr Sr8 1.0000 0.3965 0.0572 0.7928 1.0000\n Sr Sr9 1.0000 0.3963 0.7357 0.7928 1.0000\n Sr Sr10 1.0000 0.2643 0.6037 0.2072 1.0000\n Sr Sr11 1.0000 0.9428 0.6035 0.2072 1.0000\n Sr Sr12 1.0000 0.6037 0.2643 0.2072 1.0000\n Sr Sr13 1.0000 0.6612 0.6612 0.3225 1.0000\n Sr Sr14 1.0000 0.3388 0.3388 0.6775 1.0000\n Sr Sr15 1.0000 0.9391 0.1899 0.3797 1.0000\n Sr Sr16 1.0000 0.8102 0.5594 0.6203 1.0000\n Sr Sr17 1.0000 0.8101 0.0609 0.6203 1.0000\n Sr Sr18 1.0000 0.5594 0.8102 0.6203 1.0000\n Sr Sr19 1.0000 0.1899 0.9391 0.3797 1.0000\n Sr Sr20 1.0000 0.4406 0.1898 0.3797 1.0000\n Sr Sr21 1.0000 0.1898 0.4406 0.3797 1.0000\n Bi Bi1 1.0000 0.3764 0.3764 0.0007 1.0000\n Bi Bi2 1.0000 0.6234 0.3766 0.0000 1.0000\n Bi Bi3 1.0000 0.3766 0.6234 0.0000 1.0000\n Bi Bi4 1.0000 0.6236 0.6236 0.9993 1.0000\n Bi Bi5 1.0000 0.6512 1.0000 0.0000 1.0000\n Bi Bi6 1.0000 1.0000 0.6512 0.0000 1.0000\n Bi Bi7 1.0000 0.0000 0.3488 1.0000 1.0000\n Bi Bi8 1.0000 0.3488 0.0000 1.0000 1.0000\n Bi Bi9 1.0000 0.1186 0.1186 0.6503 1.0000\n Bi Bi10 1.0000 0.4683 0.4683 0.3493 1.0000\n Bi Bi11 1.0000 0.8814 0.8814 0.3497 1.0000\n Bi Bi12 1.0000 0.4685 0.8816 0.3500 1.0000\n Bi Bi13 1.0000 0.8816 0.4685 0.3500 1.0000\n Bi Bi14 1.0000 0.5315 0.1184 0.6500 1.0000\n Bi Bi15 1.0000 0.1184 0.5315 0.6500 1.0000\n Bi Bi16 1.0000 0.5317 0.5317 0.6507 1.0000\n Bi Bi17 1.0000 0.8738 0.8738 0.7476 1.0000\n Bi Bi18 1.0000 0.1262 0.1262 0.2524 1.0000\n Bi Bi19 1.0000 0.2500 0.7500 0.5000 1.0000\n Bi Bi20 1.0000 0.7500 0.2500 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbHfF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7173\n_cell_length_b 7.7173\n_cell_length_c 7.8693\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.6645\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfF5\n_chemical_formula_sum 'Rb4 Hf4 F20'\n_cell_volume 411.2321\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7958 0.2042 0.5000 1\n Rb Rb1 1 0.7042 0.2958 -0.0000 1\n Rb Rb2 1 0.2042 0.7958 0.5000 1\n Rb Rb3 1 0.2958 0.7042 -0.0000 1\n Hf Hf4 1 0.6623 0.6623 0.6617 1\n Hf Hf5 1 0.8377 0.8377 0.1617 1\n Hf Hf6 1 0.3377 0.3377 0.3383 1\n Hf Hf7 1 0.1623 0.1623 0.8383 1\n F F8 1 0.0877 0.9123 -0.0000 1\n F F9 1 0.4123 0.5877 0.5000 1\n F F10 1 0.9123 0.0877 -0.0000 1\n F F11 1 0.5877 0.4123 0.5000 1\n F F12 1 0.2902 0.2902 0.0642 1\n F F13 1 0.2098 0.2098 0.5642 1\n F F14 1 0.7098 0.7098 0.9358 1\n F F15 1 0.7902 0.7902 0.4358 1\n F F16 1 0.5701 0.8585 0.7108 1\n F F17 1 0.9299 0.6415 0.2108 1\n F F18 1 0.4299 0.1415 0.2892 1\n F F19 1 0.0701 0.3585 0.7892 1\n F F20 1 0.8585 0.5701 0.7108 1\n F F21 1 0.6415 0.9299 0.2108 1\n F F22 1 0.1415 0.4299 0.2892 1\n F F23 1 0.3585 0.0701 0.7892 1\n F F24 1 0.4371 0.4371 0.7905 1\n F F25 1 0.0629 0.0629 0.2905 1\n F F26 1 0.5629 0.5629 0.2095 1\n F F27 1 0.9371 0.9371 0.7095 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Hf4F19\n_chemical_formula_sum \"Rb4 Hf4 F19\"\n_cell_length_a 7.7173\n_cell_length_b 7.7173\n_cell_length_c 7.8693\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 118.6645\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7958 0.2042 0.5000 1.0000\n Rb Rb2 1.0000 0.7042 0.2958 0.0000 1.0000\n Rb Rb3 1.0000 0.2042 0.7958 0.5000 1.0000\n Rb Rb4 1.0000 0.2958 0.7042 0.0000 1.0000\n Hf Hf1 1.0000 0.6623 0.6623 0.6617 1.0000\n Hf Hf2 1.0000 0.8377 0.8377 0.1617 1.0000\n Hf Hf3 1.0000 0.3377 0.3377 0.3383 1.0000\n Hf Hf4 1.0000 0.1623 0.1623 0.8383 1.0000\n F F1 1.0000 0.0877 0.9123 0.0000 1.0000\n F F2 1.0000 0.4123 0.5877 0.5000 1.0000\n F F3 1.0000 0.9123 0.0877 0.0000 1.0000\n F F4 1.0000 0.5877 0.4123 0.5000 1.0000\n F F5 1.0000 0.2902 0.2902 0.0642 1.0000\n F F6 1.0000 0.2098 0.2098 0.5642 1.0000\n F F7 1.0000 0.7098 0.7098 0.9358 1.0000\n F F8 1.0000 0.7902 0.7902 0.4358 1.0000\n F F9 1.0000 0.5701 0.8585 0.7108 1.0000\n F F10 1.0000 0.9299 0.6415 0.2108 1.0000\n F F11 1.0000 0.0701 0.3585 0.7892 1.0000\n F F12 1.0000 0.8585 0.5701 0.7108 1.0000\n F F13 1.0000 0.6415 0.9299 0.2108 1.0000\n F F14 1.0000 0.1415 0.4299 0.2892 1.0000\n F F15 1.0000 0.3585 0.0701 0.7892 1.0000\n F F16 1.0000 0.4371 0.4371 0.7905 1.0000\n F F17 1.0000 0.0629 0.0629 0.2905 1.0000\n F F18 1.0000 0.5629 0.5629 0.2095 1.0000\n F F19 1.0000 0.9371 0.9371 0.7095 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zr9Pt11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1753\n_cell_length_b 8.1753\n_cell_length_c 8.1753\n_cell_angle_alpha 100.1387\n_cell_angle_beta 100.1387\n_cell_angle_gamma 130.3862\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr9Pt11\n_chemical_formula_sum 'Zr9 Pt11'\n_cell_volume 377.7845\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.4179 0.2468 0.6647 1\n Zr Zr1 1 0.7532 0.4179 0.1711 1\n Zr Zr2 1 0.2468 0.5821 0.8289 1\n Zr Zr3 1 0.5821 0.7532 0.3353 1\n Zr Zr4 1 0.0954 0.3073 0.4027 1\n Zr Zr5 1 0.6927 0.0954 0.7881 1\n Zr Zr6 1 0.3073 0.9046 0.2119 1\n Zr Zr7 1 0.9046 0.6927 0.5973 1\n Zr Zr8 1 0.0000 0.0000 0.0000 1\n Pt Pt9 1 0.9049 0.5630 0.8870 1\n Pt Pt10 1 0.5630 0.6760 0.6582 1\n Pt Pt11 1 0.6760 0.0178 0.1130 1\n Pt Pt12 1 0.0178 0.9049 0.3418 1\n Pt Pt13 1 0.4370 0.3240 0.3418 1\n Pt Pt14 1 0.0951 0.4370 0.1130 1\n Pt Pt15 1 0.3240 0.9822 0.8870 1\n Pt Pt16 1 0.9822 0.0951 0.6582 1\n Pt Pt17 1 0.7500 0.2500 0.5000 1\n Pt Pt18 1 0.2500 0.7500 0.5000 1\n Pt Pt19 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Zr8Pt11\n_chemical_formula_sum \"Zr8 Pt11\"\n_cell_length_a 8.1753\n_cell_length_b 8.1753\n_cell_length_c 8.1753\n_cell_angle_alpha 100.1387\n_cell_angle_beta 100.1387\n_cell_angle_gamma 130.3862\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.4179 0.2468 0.6647 1.0000\n Zr Zr2 1.0000 0.7532 0.4179 0.1711 1.0000\n Zr Zr3 1.0000 0.2468 0.5821 0.8289 1.0000\n Zr Zr4 1.0000 0.5821 0.7532 0.3353 1.0000\n Zr Zr5 1.0000 0.0954 0.3073 0.4027 1.0000\n Zr Zr6 1.0000 0.6927 0.0954 0.7881 1.0000\n Zr Zr7 1.0000 0.3073 0.9046 0.2119 1.0000\n Zr Zr8 1.0000 0.9046 0.6927 0.5973 1.0000\n Pt Pt1 1.0000 0.9049 0.5630 0.8870 1.0000\n Pt Pt2 1.0000 0.5630 0.6760 0.6582 1.0000\n Pt Pt3 1.0000 0.6760 0.0178 0.1130 1.0000\n Pt Pt4 1.0000 0.0178 0.9049 0.3418 1.0000\n Pt Pt5 1.0000 0.4370 0.3240 0.3418 1.0000\n Pt Pt6 1.0000 0.0951 0.4370 0.1130 1.0000\n Pt Pt7 1.0000 0.3240 0.9822 0.8870 1.0000\n Pt Pt8 1.0000 0.9822 0.0951 0.6582 1.0000\n Pt Pt9 1.0000 0.7500 0.2500 0.5000 1.0000\n Pt Pt10 1.0000 0.2500 0.7500 0.5000 1.0000\n Pt Pt11 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ag3PSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8392\n_cell_length_b 7.2052\n_cell_length_c 8.0542\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3PSe4\n_chemical_formula_sum 'Ag6 P2 Se8'\n_cell_volume 396.8991\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0227 0.8001 0.2724 1\n Ag Ag1 1 0.5227 0.1999 0.2276 1\n Ag Ag2 1 0.5227 0.1999 0.7724 1\n Ag Ag3 1 0.0227 0.8001 0.7276 1\n Ag Ag4 1 0.9655 0.3553 0.0000 1\n Ag Ag5 1 0.4655 0.6447 0.5000 1\n P P6 1 0.9969 0.3101 0.5000 1\n P P7 1 0.4969 0.6899 0.0000 1\n Se Se8 1 0.8969 0.1558 0.7263 1\n Se Se9 1 0.3969 0.8442 0.7737 1\n Se Se10 1 0.3628 0.4084 0.0000 1\n Se Se11 1 0.8628 0.5916 0.5000 1\n Se Se12 1 0.3969 0.8442 0.2263 1\n Se Se13 1 0.8969 0.1558 0.2737 1\n Se Se14 1 0.3218 0.3048 0.5000 1\n Se Se15 1 0.8218 0.6952 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Ag6P2Se7\n_chemical_formula_sum \"Ag6 P2 Se7\"\n_cell_length_a 6.8392\n_cell_length_b 7.2052\n_cell_length_c 8.0542\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.0227 0.8001 0.2724 1.0000\n Ag Ag2 1.0000 0.5227 0.1999 0.2276 1.0000\n Ag Ag3 1.0000 0.5227 0.1999 0.7724 1.0000\n Ag Ag4 1.0000 0.0227 0.8001 0.7276 1.0000\n Ag Ag5 1.0000 0.9655 0.3553 0.0000 1.0000\n Ag Ag6 1.0000 0.4655 0.6447 0.5000 1.0000\n P P1 1.0000 0.9969 0.3101 0.5000 1.0000\n P P2 1.0000 0.4969 0.6899 0.0000 1.0000\n Se Se1 1.0000 0.8969 0.1558 0.7263 1.0000\n Se Se2 1.0000 0.3969 0.8442 0.7737 1.0000\n Se Se3 1.0000 0.3628 0.4084 0.0000 1.0000\n Se Se4 1.0000 0.8628 0.5916 0.5000 1.0000\n Se Se5 1.0000 0.3969 0.8442 0.2263 1.0000\n Se Se6 1.0000 0.8969 0.1558 0.2737 1.0000\n Se Se7 1.0000 0.3218 0.3048 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 47 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ga(SbCl)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1316\n_cell_length_b 13.5234\n_cell_length_c 18.3014\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga(SbCl)4\n_chemical_formula_sum 'Ga8 Sb32 Cl32'\n_cell_volume 2507.5392\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5365 0.3779 0.8192 1\n Ga Ga1 1 0.4635 0.8779 0.1808 1\n Ga Ga2 1 0.9635 0.3779 0.3192 1\n Ga Ga3 1 0.0365 0.8779 0.6808 1\n Ga Ga4 1 0.5125 0.0654 0.5022 1\n Ga Ga5 1 0.4875 0.5654 0.4978 1\n Ga Ga6 1 0.9875 0.0654 0.0022 1\n Ga Ga7 1 0.0125 0.5654 0.9978 1\n Sb Sb8 1 0.8896 0.1781 0.6770 1\n Sb Sb9 1 0.1104 0.6781 0.3230 1\n Sb Sb10 1 0.6104 0.1781 0.1770 1\n Sb Sb11 1 0.3896 0.6781 0.8230 1\n Sb Sb12 1 0.0614 0.2396 0.5509 1\n Sb Sb13 1 0.9386 0.7396 0.4491 1\n Sb Sb14 1 0.4386 0.2396 0.0509 1\n Sb Sb15 1 0.5614 0.7396 0.9491 1\n Sb Sb16 1 0.9677 0.3188 0.7913 1\n Sb Sb17 1 0.0323 0.8188 0.2087 1\n Sb Sb18 1 0.5323 0.3188 0.2913 1\n Sb Sb19 1 0.4677 0.8188 0.7087 1\n Sb Sb20 1 0.0507 0.4561 0.5651 1\n Sb Sb21 1 0.9493 0.9561 0.4349 1\n Sb Sb22 1 0.4493 0.4561 0.0651 1\n Sb Sb23 1 0.5507 0.9561 0.9349 1\n Sb Sb24 1 0.1790 0.2257 0.6967 1\n Sb Sb25 1 0.8210 0.7257 0.3033 1\n Sb Sb26 1 0.3210 0.2257 0.1967 1\n Sb Sb27 1 0.6790 0.7257 0.8033 1\n Sb Sb28 1 0.8743 0.4794 0.6958 1\n Sb Sb29 1 0.1257 0.9794 0.3042 1\n Sb Sb30 1 0.6257 0.4794 0.1958 1\n Sb Sb31 1 0.3743 0.9794 0.8042 1\n Sb Sb32 1 0.7981 0.3384 0.5822 1\n Sb Sb33 1 0.2019 0.8384 0.4178 1\n Sb Sb34 1 0.7019 0.3384 0.0822 1\n Sb Sb35 1 0.2981 0.8384 0.9178 1\n Sb Sb36 1 0.1683 0.4410 0.7110 1\n Sb Sb37 1 0.8317 0.9410 0.2890 1\n Sb Sb38 1 0.3317 0.4410 0.2110 1\n Sb Sb39 1 0.6683 0.9410 0.7890 1\n Cl Cl40 1 0.5383 0.9044 0.4971 1\n Cl Cl41 1 0.4617 0.4044 0.5029 1\n Cl Cl42 1 0.9617 0.9044 0.9971 1\n Cl Cl43 1 0.0383 0.4044 0.0029 1\n Cl Cl44 1 0.3463 0.3766 0.8777 1\n Cl Cl45 1 0.6537 0.8766 0.1223 1\n Cl Cl46 1 0.1537 0.3766 0.3777 1\n Cl Cl47 1 0.8463 0.8766 0.6223 1\n Cl Cl48 1 0.6015 0.2249 0.8014 1\n Cl Cl49 1 0.3985 0.7249 0.1986 1\n Cl Cl50 1 0.8985 0.2249 0.3014 1\n Cl Cl51 1 0.1015 0.7249 0.6986 1\n Cl Cl52 1 0.3253 0.1077 0.4477 1\n Cl Cl53 1 0.6747 0.6077 0.5523 1\n Cl Cl54 1 0.1747 0.1077 0.9477 1\n Cl Cl55 1 0.8253 0.6077 0.0523 1\n Cl Cl56 1 0.5110 0.1173 0.6167 1\n Cl Cl57 1 0.4890 0.6173 0.3833 1\n Cl Cl58 1 0.9890 0.1173 0.1167 1\n Cl Cl59 1 0.0110 0.6173 0.8833 1\n Cl Cl60 1 0.6793 0.1384 0.4454 1\n Cl Cl61 1 0.3207 0.6384 0.5546 1\n Cl Cl62 1 0.8207 0.1384 0.9454 1\n Cl Cl63 1 0.1793 0.6384 0.0546 1\n Cl Cl64 1 0.5111 0.4517 0.7123 1\n Cl Cl65 1 0.4889 0.9517 0.2877 1\n Cl Cl66 1 0.9889 0.4517 0.2123 1\n Cl Cl67 1 0.0111 0.9517 0.7877 1\n Cl Cl68 1 0.6835 0.4616 0.8828 1\n Cl Cl69 1 0.3165 0.9616 0.1172 1\n Cl Cl70 1 0.8165 0.4616 0.3828 1\n Cl Cl71 1 0.1835 0.9616 0.6172 1\n", + "output": "data_image0\n_chemical_formula_structural Ga8Sb32Cl31\n_chemical_formula_sum \"Ga8 Sb32 Cl31\"\n_cell_length_a 10.1316\n_cell_length_b 13.5234\n_cell_length_c 18.3014\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.5365 0.3779 0.8192 1.0000\n Ga Ga2 1.0000 0.4635 0.8779 0.1808 1.0000\n Ga Ga3 1.0000 0.9635 0.3779 0.3192 1.0000\n Ga Ga4 1.0000 0.0365 0.8779 0.6808 1.0000\n Ga Ga5 1.0000 0.5125 0.0654 0.5022 1.0000\n Ga Ga6 1.0000 0.4875 0.5654 0.4978 1.0000\n Ga Ga7 1.0000 0.9875 0.0654 0.0022 1.0000\n Ga Ga8 1.0000 0.0125 0.5654 0.9978 1.0000\n Sb Sb1 1.0000 0.8896 0.1781 0.6770 1.0000\n Sb Sb2 1.0000 0.1104 0.6781 0.3230 1.0000\n Sb Sb3 1.0000 0.6104 0.1781 0.1770 1.0000\n Sb Sb4 1.0000 0.3896 0.6781 0.8230 1.0000\n Sb Sb5 1.0000 0.0614 0.2396 0.5509 1.0000\n Sb Sb6 1.0000 0.9386 0.7396 0.4491 1.0000\n Sb Sb7 1.0000 0.4386 0.2396 0.0509 1.0000\n Sb Sb8 1.0000 0.5614 0.7396 0.9491 1.0000\n Sb Sb9 1.0000 0.9677 0.3188 0.7913 1.0000\n Sb Sb10 1.0000 0.0323 0.8188 0.2087 1.0000\n Sb Sb11 1.0000 0.5323 0.3188 0.2913 1.0000\n Sb Sb12 1.0000 0.4677 0.8188 0.7087 1.0000\n Sb Sb13 1.0000 0.0507 0.4561 0.5651 1.0000\n Sb Sb14 1.0000 0.9493 0.9561 0.4349 1.0000\n Sb Sb15 1.0000 0.4493 0.4561 0.0651 1.0000\n Sb Sb16 1.0000 0.5507 0.9561 0.9349 1.0000\n Sb Sb17 1.0000 0.1790 0.2257 0.6967 1.0000\n Sb Sb18 1.0000 0.8210 0.7257 0.3033 1.0000\n Sb Sb19 1.0000 0.3210 0.2257 0.1967 1.0000\n Sb Sb20 1.0000 0.6790 0.7257 0.8033 1.0000\n Sb Sb21 1.0000 0.8743 0.4794 0.6958 1.0000\n Sb Sb22 1.0000 0.1257 0.9794 0.3042 1.0000\n Sb Sb23 1.0000 0.6257 0.4794 0.1958 1.0000\n Sb Sb24 1.0000 0.3743 0.9794 0.8042 1.0000\n Sb Sb25 1.0000 0.7981 0.3384 0.5822 1.0000\n Sb Sb26 1.0000 0.2019 0.8384 0.4178 1.0000\n Sb Sb27 1.0000 0.7019 0.3384 0.0822 1.0000\n Sb Sb28 1.0000 0.2981 0.8384 0.9178 1.0000\n Sb Sb29 1.0000 0.1683 0.4410 0.7110 1.0000\n Sb Sb30 1.0000 0.8317 0.9410 0.2890 1.0000\n Sb Sb31 1.0000 0.3317 0.4410 0.2110 1.0000\n Sb Sb32 1.0000 0.6683 0.9410 0.7890 1.0000\n Cl Cl1 1.0000 0.5383 0.9044 0.4971 1.0000\n Cl Cl2 1.0000 0.4617 0.4044 0.5029 1.0000\n Cl Cl3 1.0000 0.9617 0.9044 0.9971 1.0000\n Cl Cl4 1.0000 0.0383 0.4044 0.0029 1.0000\n Cl Cl5 1.0000 0.3463 0.3766 0.8777 1.0000\n Cl Cl6 1.0000 0.6537 0.8766 0.1223 1.0000\n Cl Cl7 1.0000 0.1537 0.3766 0.3777 1.0000\n Cl Cl8 1.0000 0.6015 0.2249 0.8014 1.0000\n Cl Cl9 1.0000 0.3985 0.7249 0.1986 1.0000\n Cl Cl10 1.0000 0.8985 0.2249 0.3014 1.0000\n Cl Cl11 1.0000 0.1015 0.7249 0.6986 1.0000\n Cl Cl12 1.0000 0.3253 0.1077 0.4477 1.0000\n Cl Cl13 1.0000 0.6747 0.6077 0.5523 1.0000\n Cl Cl14 1.0000 0.1747 0.1077 0.9477 1.0000\n Cl Cl15 1.0000 0.8253 0.6077 0.0523 1.0000\n Cl Cl16 1.0000 0.5110 0.1173 0.6167 1.0000\n Cl Cl17 1.0000 0.4890 0.6173 0.3833 1.0000\n Cl Cl18 1.0000 0.9890 0.1173 0.1167 1.0000\n Cl Cl19 1.0000 0.0110 0.6173 0.8833 1.0000\n Cl Cl20 1.0000 0.6793 0.1384 0.4454 1.0000\n Cl Cl21 1.0000 0.3207 0.6384 0.5546 1.0000\n Cl Cl22 1.0000 0.8207 0.1384 0.9454 1.0000\n Cl Cl23 1.0000 0.1793 0.6384 0.0546 1.0000\n Cl Cl24 1.0000 0.5111 0.4517 0.7123 1.0000\n Cl Cl25 1.0000 0.4889 0.9517 0.2877 1.0000\n Cl Cl26 1.0000 0.9889 0.4517 0.2123 1.0000\n Cl Cl27 1.0000 0.0111 0.9517 0.7877 1.0000\n Cl Cl28 1.0000 0.6835 0.4616 0.8828 1.0000\n Cl Cl29 1.0000 0.3165 0.9616 0.1172 1.0000\n Cl Cl30 1.0000 0.8165 0.4616 0.3828 1.0000\n Cl Cl31 1.0000 0.1835 0.9616 0.6172 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 44 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2PSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4815\n_cell_length_b 8.8184\n_cell_length_c 13.8177\n_cell_angle_alpha 88.7610\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PSe3\n_chemical_formula_sum 'K16 P8 Se24'\n_cell_volume 1520.5090\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2648 0.7249 0.0790 1\n K K1 1 0.5650 0.3231 0.1871 1\n K K2 1 0.9350 0.8231 0.1871 1\n K K3 1 0.7897 0.6684 0.5622 1\n K K4 1 0.0650 0.1769 0.8129 1\n K K5 1 0.7648 0.7751 0.9210 1\n K K6 1 0.7352 0.2751 0.9210 1\n K K7 1 0.2352 0.2249 0.0790 1\n K K8 1 0.2897 0.8316 0.4378 1\n K K9 1 0.2103 0.3316 0.4378 1\n K K10 1 0.7103 0.1684 0.5622 1\n K K11 1 0.8964 0.2850 0.2933 1\n K K12 1 0.3964 0.2150 0.7067 1\n K K13 1 0.1036 0.7150 0.7067 1\n K K14 1 0.4350 0.6769 0.8129 1\n K K15 1 0.6036 0.7850 0.2933 1\n P P16 1 0.9921 0.9288 0.4318 1\n P P17 1 0.0079 0.0712 0.5682 1\n P P18 1 0.5079 0.4288 0.4318 1\n P P19 1 0.5281 0.9372 0.0692 1\n P P20 1 0.0281 0.5628 0.9308 1\n P P21 1 0.4719 0.0628 0.9308 1\n P P22 1 0.9719 0.4372 0.0692 1\n P P23 1 0.4921 0.5712 0.5682 1\n Se Se24 1 0.6766 0.4528 0.3900 1\n Se Se25 1 0.1766 0.0472 0.6100 1\n Se Se26 1 0.3234 0.5472 0.6100 1\n Se Se27 1 0.8234 0.9528 0.3900 1\n Se Se28 1 0.4656 0.1953 0.4683 1\n Se Se29 1 0.9656 0.3047 0.5317 1\n Se Se30 1 0.5344 0.8047 0.5317 1\n Se Se31 1 0.0344 0.6953 0.4683 1\n Se Se32 1 0.4010 0.5319 0.3228 1\n Se Se33 1 0.9010 0.9681 0.6772 1\n Se Se34 1 0.5990 0.4681 0.6772 1\n Se Se35 1 0.0990 0.0319 0.3228 1\n Se Se36 1 0.0845 0.4982 0.1836 1\n Se Se37 1 0.5845 0.0018 0.8164 1\n Se Se38 1 0.9155 0.5018 0.8164 1\n Se Se39 1 0.4155 0.9982 0.1836 1\n Se Se40 1 0.9710 0.1940 0.0402 1\n Se Se41 1 0.4710 0.3060 0.9598 1\n Se Se42 1 0.0290 0.8060 0.9598 1\n Se Se43 1 0.5290 0.6940 0.0402 1\n Se Se44 1 0.8096 0.5193 0.0985 1\n Se Se45 1 0.3096 0.9807 0.9015 1\n Se Se46 1 0.1904 0.4807 0.9015 1\n Se Se47 1 0.6904 0.0193 0.0985 1\n", + "output": "data_image0\n_chemical_formula_structural K16P8Se23\n_chemical_formula_sum \"K16 P8 Se23\"\n_cell_length_a 12.4815\n_cell_length_b 8.8184\n_cell_length_c 13.8177\n_cell_angle_alpha 88.7610\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2648 0.7249 0.0790 1.0000\n K K2 1.0000 0.5650 0.3231 0.1871 1.0000\n K K3 1.0000 0.9350 0.8231 0.1871 1.0000\n K K4 1.0000 0.7897 0.6684 0.5622 1.0000\n K K5 1.0000 0.0650 0.1769 0.8129 1.0000\n K K6 1.0000 0.7648 0.7751 0.9210 1.0000\n K K7 1.0000 0.7352 0.2751 0.9210 1.0000\n K K8 1.0000 0.2352 0.2249 0.0790 1.0000\n K K9 1.0000 0.2897 0.8316 0.4378 1.0000\n K K10 1.0000 0.2103 0.3316 0.4378 1.0000\n K K11 1.0000 0.7103 0.1684 0.5622 1.0000\n K K12 1.0000 0.8964 0.2850 0.2933 1.0000\n K K13 1.0000 0.3964 0.2150 0.7067 1.0000\n K K14 1.0000 0.1036 0.7150 0.7067 1.0000\n K K15 1.0000 0.4350 0.6769 0.8129 1.0000\n K K16 1.0000 0.6036 0.7850 0.2933 1.0000\n P P1 1.0000 0.9921 0.9288 0.4318 1.0000\n P P2 1.0000 0.0079 0.0712 0.5682 1.0000\n P P3 1.0000 0.5079 0.4288 0.4318 1.0000\n P P4 1.0000 0.5281 0.9372 0.0692 1.0000\n P P5 1.0000 0.0281 0.5628 0.9308 1.0000\n P P6 1.0000 0.4719 0.0628 0.9308 1.0000\n P P7 1.0000 0.9719 0.4372 0.0692 1.0000\n P P8 1.0000 0.4921 0.5712 0.5682 1.0000\n Se Se1 1.0000 0.6766 0.4528 0.3900 1.0000\n Se Se2 1.0000 0.1766 0.0472 0.6100 1.0000\n Se Se3 1.0000 0.3234 0.5472 0.6100 1.0000\n Se Se4 1.0000 0.8234 0.9528 0.3900 1.0000\n Se Se5 1.0000 0.4656 0.1953 0.4683 1.0000\n Se Se6 1.0000 0.9656 0.3047 0.5317 1.0000\n Se Se7 1.0000 0.5344 0.8047 0.5317 1.0000\n Se Se8 1.0000 0.0344 0.6953 0.4683 1.0000\n Se Se9 1.0000 0.4010 0.5319 0.3228 1.0000\n Se Se10 1.0000 0.9010 0.9681 0.6772 1.0000\n Se Se11 1.0000 0.5990 0.4681 0.6772 1.0000\n Se Se12 1.0000 0.0990 0.0319 0.3228 1.0000\n Se Se13 1.0000 0.0845 0.4982 0.1836 1.0000\n Se Se14 1.0000 0.5845 0.0018 0.8164 1.0000\n Se Se15 1.0000 0.9155 0.5018 0.8164 1.0000\n Se Se16 1.0000 0.4155 0.9982 0.1836 1.0000\n Se Se17 1.0000 0.9710 0.1940 0.0402 1.0000\n Se Se18 1.0000 0.4710 0.3060 0.9598 1.0000\n Se Se19 1.0000 0.0290 0.8060 0.9598 1.0000\n Se Se20 1.0000 0.5290 0.6940 0.0402 1.0000\n Se Se21 1.0000 0.3096 0.9807 0.9015 1.0000\n Se Se22 1.0000 0.1904 0.4807 0.9015 1.0000\n Se Se23 1.0000 0.6904 0.0193 0.0985 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na8SnSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4519\n_cell_length_b 10.4519\n_cell_length_c 10.4518\n_cell_angle_alpha 59.9903\n_cell_angle_beta 59.9905\n_cell_angle_gamma 59.9902\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na8SnSb4\n_chemical_formula_sum 'Na16 Sn2 Sb8'\n_cell_volume 807.1794\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6250 0.1250 0.6250 1\n Na Na1 1 0.6250 0.6250 0.1250 1\n Na Na2 1 0.1250 0.6250 0.6250 1\n Na Na3 1 0.6250 0.6250 0.6250 1\n Na Na4 1 0.0203 0.0203 0.4797 1\n Na Na5 1 0.7703 0.2297 0.2297 1\n Na Na6 1 0.2297 0.7703 0.7703 1\n Na Na7 1 0.7703 0.7703 0.2297 1\n Na Na8 1 0.7703 0.2297 0.7703 1\n Na Na9 1 0.2297 0.7703 0.2297 1\n Na Na10 1 0.4797 0.0203 0.4797 1\n Na Na11 1 0.4797 0.0203 0.0203 1\n Na Na12 1 0.0203 0.4797 0.4797 1\n Na Na13 1 0.0203 0.4797 0.0203 1\n Na Na14 1 0.2297 0.2297 0.7703 1\n Na Na15 1 0.4797 0.4797 0.0203 1\n Sn Sn16 1 0.5000 0.5000 0.5000 1\n Sn Sn17 1 0.7500 0.7500 0.7500 1\n Sb Sb18 1 0.4154 0.8615 0.8615 1\n Sb Sb19 1 0.8615 0.8615 0.8615 1\n Sb Sb20 1 0.8344 0.3885 0.3885 1\n Sb Sb21 1 0.3885 0.3885 0.3885 1\n Sb Sb22 1 0.3885 0.3885 0.8344 1\n Sb Sb23 1 0.8615 0.4154 0.8615 1\n Sb Sb24 1 0.8615 0.8615 0.4154 1\n Sb Sb25 1 0.3885 0.8344 0.3885 1\n", + "output": "data_image0\n_chemical_formula_structural Na16SnSb8\n_chemical_formula_sum \"Na16 Sn1 Sb8\"\n_cell_length_a 10.4519\n_cell_length_b 10.4519\n_cell_length_c 10.4518\n_cell_angle_alpha 59.9903\n_cell_angle_beta 59.9905\n_cell_angle_gamma 59.9902\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6250 0.1250 0.6250 1.0000\n Na Na2 1.0000 0.6250 0.6250 0.1250 1.0000\n Na Na3 1.0000 0.1250 0.6250 0.6250 1.0000\n Na Na4 1.0000 0.6250 0.6250 0.6250 1.0000\n Na Na5 1.0000 0.0203 0.0203 0.4797 1.0000\n Na Na6 1.0000 0.7703 0.2297 0.2297 1.0000\n Na Na7 1.0000 0.2297 0.7703 0.7703 1.0000\n Na Na8 1.0000 0.7703 0.7703 0.2297 1.0000\n Na Na9 1.0000 0.7703 0.2297 0.7703 1.0000\n Na Na10 1.0000 0.2297 0.7703 0.2297 1.0000\n Na Na11 1.0000 0.4797 0.0203 0.4797 1.0000\n Na Na12 1.0000 0.4797 0.0203 0.0203 1.0000\n Na Na13 1.0000 0.0203 0.4797 0.4797 1.0000\n Na Na14 1.0000 0.0203 0.4797 0.0203 1.0000\n Na Na15 1.0000 0.2297 0.2297 0.7703 1.0000\n Na Na16 1.0000 0.4797 0.4797 0.0203 1.0000\n Sn Sn1 1.0000 0.7500 0.7500 0.7500 1.0000\n Sb Sb1 1.0000 0.4154 0.8615 0.8615 1.0000\n Sb Sb2 1.0000 0.8615 0.8615 0.8615 1.0000\n Sb Sb3 1.0000 0.8344 0.3885 0.3885 1.0000\n Sb Sb4 1.0000 0.3885 0.3885 0.3885 1.0000\n Sb Sb5 1.0000 0.3885 0.3885 0.8344 1.0000\n Sb Sb6 1.0000 0.8615 0.4154 0.8615 1.0000\n Sb Sb7 1.0000 0.8615 0.8615 0.4154 1.0000\n Sb Sb8 1.0000 0.3885 0.8344 0.3885 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 38 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca7Sn6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9369\n_cell_length_b 8.5066\n_cell_length_c 23.9069\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca7Sn6\n_chemical_formula_sum 'Ca28 Sn24'\n_cell_volume 1614.0976\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9967 0.6748 0.6636 1\n Ca Ca1 1 0.4967 0.8252 0.8364 1\n Ca Ca2 1 0.5033 0.1748 0.3364 1\n Ca Ca3 1 0.0033 0.3252 0.1636 1\n Ca Ca4 1 0.0033 0.3252 0.3364 1\n Ca Ca5 1 0.5033 0.1748 0.1636 1\n Ca Ca6 1 0.4967 0.8252 0.6636 1\n Ca Ca7 1 0.9967 0.6748 0.8364 1\n Ca Ca8 1 0.8286 0.1797 0.6475 1\n Ca Ca9 1 0.3286 0.3202 0.8525 1\n Ca Ca10 1 0.6714 0.6797 0.3525 1\n Ca Ca11 1 0.1714 0.8203 0.1475 1\n Ca Ca12 1 0.1714 0.8203 0.3525 1\n Ca Ca13 1 0.6714 0.6797 0.1475 1\n Ca Ca14 1 0.3286 0.3202 0.6475 1\n Ca Ca15 1 0.8286 0.1797 0.8525 1\n Ca Ca16 1 0.6696 0.3258 0.0215 1\n Ca Ca17 1 0.1696 0.1742 0.4785 1\n Ca Ca18 1 0.8304 0.8258 0.9785 1\n Ca Ca19 1 0.3304 0.6742 0.5215 1\n Ca Ca20 1 0.3304 0.6742 0.9785 1\n Ca Ca21 1 0.8304 0.8258 0.5215 1\n Ca Ca22 1 0.1696 0.1742 0.0215 1\n Ca Ca23 1 0.6696 0.3258 0.4785 1\n Ca Ca24 1 0.6658 0.4938 0.7500 1\n Ca Ca25 1 0.1658 0.0062 0.7500 1\n Ca Ca26 1 0.8342 0.9938 0.2500 1\n Ca Ca27 1 0.3342 0.5062 0.2500 1\n Sn Sn28 1 0.0003 0.4445 0.5581 1\n Sn Sn29 1 0.5003 0.0555 0.9419 1\n Sn Sn30 1 0.4997 0.9445 0.4419 1\n Sn Sn31 1 0.9997 0.5555 0.0581 1\n Sn Sn32 1 0.9997 0.5555 0.4419 1\n Sn Sn33 1 0.4997 0.9445 0.0581 1\n Sn Sn34 1 0.5003 0.0555 0.5581 1\n Sn Sn35 1 0.0003 0.4445 0.9419 1\n Sn Sn36 1 0.8414 0.0248 0.0991 1\n Sn Sn37 1 0.3414 0.4752 0.4009 1\n Sn Sn38 1 0.6586 0.5248 0.9009 1\n Sn Sn39 1 0.1586 0.9752 0.5991 1\n Sn Sn40 1 0.1586 0.9752 0.9009 1\n Sn Sn41 1 0.6586 0.5248 0.5991 1\n Sn Sn42 1 0.3414 0.4752 0.0991 1\n Sn Sn43 1 0.8414 0.0248 0.4009 1\n Sn Sn44 1 0.7931 0.8867 0.7500 1\n Sn Sn45 1 0.2931 0.6133 0.7500 1\n Sn Sn46 1 0.7069 0.3867 0.2500 1\n Sn Sn47 1 0.2069 0.1133 0.2500 1\n Sn Sn48 1 0.5419 0.1353 0.7500 1\n Sn Sn49 1 0.0419 0.3647 0.7500 1\n Sn Sn50 1 0.9581 0.6353 0.2500 1\n Sn Sn51 1 0.4581 0.8647 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ca28Sn23\n_chemical_formula_sum \"Ca28 Sn23\"\n_cell_length_a 7.9369\n_cell_length_b 8.5066\n_cell_length_c 23.9069\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9967 0.6748 0.6636 1.0000\n Ca Ca2 1.0000 0.4967 0.8252 0.8364 1.0000\n Ca Ca3 1.0000 0.5033 0.1748 0.3364 1.0000\n Ca Ca4 1.0000 0.0033 0.3252 0.1636 1.0000\n Ca Ca5 1.0000 0.0033 0.3252 0.3364 1.0000\n Ca Ca6 1.0000 0.5033 0.1748 0.1636 1.0000\n Ca Ca7 1.0000 0.4967 0.8252 0.6636 1.0000\n Ca Ca8 1.0000 0.9967 0.6748 0.8364 1.0000\n Ca Ca9 1.0000 0.8286 0.1797 0.6475 1.0000\n Ca Ca10 1.0000 0.3286 0.3202 0.8525 1.0000\n Ca Ca11 1.0000 0.6714 0.6797 0.3525 1.0000\n Ca Ca12 1.0000 0.1714 0.8203 0.1475 1.0000\n Ca Ca13 1.0000 0.1714 0.8203 0.3525 1.0000\n Ca Ca14 1.0000 0.6714 0.6797 0.1475 1.0000\n Ca Ca15 1.0000 0.3286 0.3202 0.6475 1.0000\n Ca Ca16 1.0000 0.8286 0.1797 0.8525 1.0000\n Ca Ca17 1.0000 0.6696 0.3258 0.0215 1.0000\n Ca Ca18 1.0000 0.1696 0.1742 0.4785 1.0000\n Ca Ca19 1.0000 0.8304 0.8258 0.9785 1.0000\n Ca Ca20 1.0000 0.3304 0.6742 0.5215 1.0000\n Ca Ca21 1.0000 0.3304 0.6742 0.9785 1.0000\n Ca Ca22 1.0000 0.8304 0.8258 0.5215 1.0000\n Ca Ca23 1.0000 0.1696 0.1742 0.0215 1.0000\n Ca Ca24 1.0000 0.6696 0.3258 0.4785 1.0000\n Ca Ca25 1.0000 0.6658 0.4938 0.7500 1.0000\n Ca Ca26 1.0000 0.1658 0.0062 0.7500 1.0000\n Ca Ca27 1.0000 0.8342 0.9938 0.2500 1.0000\n Ca Ca28 1.0000 0.3342 0.5062 0.2500 1.0000\n Sn Sn1 1.0000 0.0003 0.4445 0.5581 1.0000\n Sn Sn2 1.0000 0.5003 0.0555 0.9419 1.0000\n Sn Sn3 1.0000 0.4997 0.9445 0.4419 1.0000\n Sn Sn4 1.0000 0.9997 0.5555 0.0581 1.0000\n Sn Sn5 1.0000 0.9997 0.5555 0.4419 1.0000\n Sn Sn6 1.0000 0.4997 0.9445 0.0581 1.0000\n Sn Sn7 1.0000 0.5003 0.0555 0.5581 1.0000\n Sn Sn8 1.0000 0.0003 0.4445 0.9419 1.0000\n Sn Sn9 1.0000 0.8414 0.0248 0.0991 1.0000\n Sn Sn10 1.0000 0.3414 0.4752 0.4009 1.0000\n Sn Sn11 1.0000 0.1586 0.9752 0.5991 1.0000\n Sn Sn12 1.0000 0.1586 0.9752 0.9009 1.0000\n Sn Sn13 1.0000 0.6586 0.5248 0.5991 1.0000\n Sn Sn14 1.0000 0.3414 0.4752 0.0991 1.0000\n Sn Sn15 1.0000 0.8414 0.0248 0.4009 1.0000\n Sn Sn16 1.0000 0.7931 0.8867 0.7500 1.0000\n Sn Sn17 1.0000 0.2931 0.6133 0.7500 1.0000\n Sn Sn18 1.0000 0.7069 0.3867 0.2500 1.0000\n Sn Sn19 1.0000 0.2069 0.1133 0.2500 1.0000\n Sn Sn20 1.0000 0.5419 0.1353 0.7500 1.0000\n Sn Sn21 1.0000 0.0419 0.3647 0.7500 1.0000\n Sn Sn22 1.0000 0.9581 0.6353 0.2500 1.0000\n Sn Sn23 1.0000 0.4581 0.8647 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3433\n_cell_length_b 4.9612\n_cell_length_c 5.1407\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca2 C2 O6'\n_cell_volume 110.7698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6075 0.5000 0.0000 1\n Ca Ca1 1 0.3925 0.0000 0.5000 1\n C C2 1 0.9898 0.0000 0.0000 1\n C C3 1 0.0102 0.5000 0.5000 1\n O O4 1 0.1303 0.2290 0.0000 1\n O O5 1 0.1303 0.7710 0.0000 1\n O O6 1 0.3123 0.5000 0.5000 1\n O O7 1 0.6877 0.0000 0.0000 1\n O O8 1 0.8697 0.2710 0.5000 1\n O O9 1 0.8697 0.7290 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2C2O5\n_chemical_formula_sum \"Ca2 C2 O5\"\n_cell_length_a 4.3433\n_cell_length_b 4.9612\n_cell_length_c 5.1407\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6075 0.5000 0.0000 1.0000\n Ca Ca2 1.0000 0.3925 0.0000 0.5000 1.0000\n C C1 1.0000 0.9898 0.0000 0.0000 1.0000\n C C2 1.0000 0.0102 0.5000 0.5000 1.0000\n O O1 1.0000 0.1303 0.7710 0.0000 1.0000\n O O2 1.0000 0.3123 0.5000 0.5000 1.0000\n O O3 1.0000 0.6877 0.0000 0.0000 1.0000\n O O4 1.0000 0.8697 0.2710 0.5000 1.0000\n O O5 1.0000 0.8697 0.7290 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Yb4MnS7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4455\n_cell_length_b 6.4455\n_cell_length_c 11.3047\n_cell_angle_alpha 75.8674\n_cell_angle_beta 75.8674\n_cell_angle_gamma 33.5571\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb4MnS7\n_chemical_formula_sum 'Yb4 Mn1 S7'\n_cell_volume 251.0223\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.6950 0.6950 0.2010 1\n Yb Yb1 1 0.3068 0.3068 0.8010 1\n Yb Yb2 1 0.0009 0.0009 0.0047 1\n Yb Yb3 1 0.1127 0.1127 0.5693 1\n Mn Mn4 1 0.8852 0.8852 0.4208 1\n S S5 1 0.7416 0.7416 0.6419 1\n S S6 1 0.2639 0.2639 0.3536 1\n S S7 1 0.3408 0.3408 0.0507 1\n S S8 1 0.6604 0.6604 0.9479 1\n S S9 1 0.0374 0.0374 0.2219 1\n S S10 1 0.9621 0.9621 0.7856 1\n S S11 1 0.4933 0.4933 0.5015 1\n", + "output": "data_image0\n_chemical_formula_structural Yb4MnS6\n_chemical_formula_sum \"Yb4 Mn1 S6\"\n_cell_length_a 6.4455\n_cell_length_b 6.4455\n_cell_length_c 11.3047\n_cell_angle_alpha 75.8674\n_cell_angle_beta 75.8674\n_cell_angle_gamma 33.5571\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1.0000 0.6950 0.6950 0.2010 1.0000\n Yb Yb2 1.0000 0.3068 0.3068 0.8010 1.0000\n Yb Yb3 1.0000 0.0009 0.0009 0.0047 1.0000\n Yb Yb4 1.0000 0.1127 0.1127 0.5693 1.0000\n Mn Mn1 1.0000 0.8852 0.8852 0.4208 1.0000\n S S1 1.0000 0.7416 0.7416 0.6419 1.0000\n S S2 1.0000 0.2639 0.2639 0.3536 1.0000\n S S3 1.0000 0.3408 0.3408 0.0507 1.0000\n S S4 1.0000 0.0374 0.0374 0.2219 1.0000\n S S5 1.0000 0.9621 0.9621 0.7856 1.0000\n S S6 1.0000 0.4933 0.4933 0.5015 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3V3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1139\n_cell_length_b 7.6704\n_cell_length_c 10.1988\n_cell_angle_alpha 85.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3V3(PO4)4\n_chemical_formula_sum 'Li6 V6 P8 O32'\n_cell_volume 632.9718\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6312 0.1583 0.1712 1\n Li Li1 1 0.3667 0.3476 0.0763 1\n Li Li2 1 0.8667 0.6524 0.9237 1\n Li Li3 1 0.1312 0.8417 0.8288 1\n Li Li4 1 0.8586 0.6386 0.4221 1\n Li Li5 1 0.3586 0.3614 0.5779 1\n V V6 1 0.6395 0.1428 0.6777 1\n V V7 1 0.5115 0.7415 0.3705 1\n V V8 1 0.1395 0.8572 0.3223 1\n V V9 1 0.4947 0.7364 0.8754 1\n V V10 1 0.9947 0.2636 0.1246 1\n V V11 1 0.0115 0.2585 0.6295 1\n P P12 1 0.1882 0.4504 0.8586 1\n P P13 1 0.3027 0.9502 0.6062 1\n P P14 1 0.6986 0.5481 0.6461 1\n P P15 1 0.6882 0.5496 0.1414 1\n P P16 1 0.3150 0.9486 0.0992 1\n P P17 1 0.8150 0.0514 0.9008 1\n P P18 1 0.1986 0.4519 0.3539 1\n P P19 1 0.8027 0.0498 0.3938 1\n O O20 1 0.1351 0.0031 0.1519 1\n O O21 1 0.1417 0.3184 0.4649 1\n O O22 1 0.8538 0.1929 0.7832 1\n O O23 1 0.4301 0.1007 0.0921 1\n O O24 1 0.8594 0.1931 0.2908 1\n O O25 1 0.5696 0.3986 0.1565 1\n O O26 1 0.3594 0.8069 0.7092 1\n O O27 1 0.4250 0.1048 0.5941 1\n O O28 1 0.6362 0.6928 0.0324 1\n O O29 1 0.6956 0.6445 0.2739 1\n O O30 1 0.8037 0.1303 0.5336 1\n O O31 1 0.0696 0.6014 0.8435 1\n O O32 1 0.1362 0.3072 0.9676 1\n O O33 1 0.8722 0.4856 0.6055 1\n O O34 1 0.6294 0.9865 0.3583 1\n O O35 1 0.5785 0.3868 0.6549 1\n O O36 1 0.1910 0.3648 0.2226 1\n O O37 1 0.6417 0.6816 0.5351 1\n O O38 1 0.3667 0.5051 0.8962 1\n O O39 1 0.3538 0.8071 0.2168 1\n O O40 1 0.8667 0.4949 0.1038 1\n O O41 1 0.3037 0.8697 0.4664 1\n O O42 1 0.8053 0.1441 0.0294 1\n O O43 1 0.1956 0.3554 0.7261 1\n O O44 1 0.6351 0.9969 0.8481 1\n O O45 1 0.6910 0.6352 0.7774 1\n O O46 1 0.3053 0.8559 0.9706 1\n O O47 1 0.0785 0.6132 0.3451 1\n O O48 1 0.9250 0.8952 0.4059 1\n O O49 1 0.9301 0.8993 0.9079 1\n O O50 1 0.1294 0.0135 0.6417 1\n O O51 1 0.3722 0.5144 0.3945 1\n", + "output": "data_image0\n_chemical_formula_structural Li6V6P8O31\n_chemical_formula_sum \"Li6 V6 P8 O31\"\n_cell_length_a 8.1139\n_cell_length_b 7.6704\n_cell_length_c 10.1988\n_cell_angle_alpha 85.7182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6312 0.1583 0.1712 1.0000\n Li Li2 1.0000 0.3667 0.3475 0.0763 1.0000\n Li Li3 1.0000 0.8667 0.6524 0.9237 1.0000\n Li Li4 1.0000 0.1312 0.8417 0.8288 1.0000\n Li Li5 1.0000 0.8586 0.6386 0.4221 1.0000\n Li Li6 1.0000 0.3586 0.3614 0.5779 1.0000\n V V1 1.0000 0.6395 0.1428 0.6777 1.0000\n V V2 1.0000 0.5115 0.7415 0.3705 1.0000\n V V3 1.0000 0.1395 0.8572 0.3223 1.0000\n V V4 1.0000 0.4947 0.7364 0.8754 1.0000\n V V5 1.0000 0.9947 0.2636 0.1246 1.0000\n V V6 1.0000 0.0115 0.2585 0.6295 1.0000\n P P1 1.0000 0.1882 0.4504 0.8586 1.0000\n P P2 1.0000 0.3027 0.9502 0.6062 1.0000\n P P3 1.0000 0.6986 0.5481 0.6461 1.0000\n P P4 1.0000 0.6882 0.5496 0.1414 1.0000\n P P5 1.0000 0.3150 0.9486 0.0992 1.0000\n P P6 1.0000 0.8150 0.0514 0.9008 1.0000\n P P7 1.0000 0.1986 0.4519 0.3539 1.0000\n P P8 1.0000 0.8027 0.0498 0.3938 1.0000\n O O1 1.0000 0.1351 0.0031 0.1519 1.0000\n O O2 1.0000 0.1417 0.3184 0.4649 1.0000\n O O3 1.0000 0.8538 0.1929 0.7832 1.0000\n O O4 1.0000 0.4301 0.1007 0.0921 1.0000\n O O5 1.0000 0.8594 0.1931 0.2908 1.0000\n O O6 1.0000 0.3594 0.8069 0.7092 1.0000\n O O7 1.0000 0.4250 0.1048 0.5941 1.0000\n O O8 1.0000 0.6362 0.6928 0.0324 1.0000\n O O9 1.0000 0.6956 0.6445 0.2739 1.0000\n O O10 1.0000 0.8037 0.1303 0.5336 1.0000\n O O11 1.0000 0.0696 0.6014 0.8435 1.0000\n O O12 1.0000 0.1362 0.3072 0.9676 1.0000\n O O13 1.0000 0.8722 0.4856 0.6055 1.0000\n O O14 1.0000 0.6294 0.9865 0.3583 1.0000\n O O15 1.0000 0.5785 0.3868 0.6549 1.0000\n O O16 1.0000 0.1910 0.3648 0.2226 1.0000\n O O17 1.0000 0.6417 0.6816 0.5351 1.0000\n O O18 1.0000 0.3667 0.5051 0.8962 1.0000\n O O19 1.0000 0.3538 0.8071 0.2168 1.0000\n O O20 1.0000 0.8667 0.4949 0.1038 1.0000\n O O21 1.0000 0.3037 0.8697 0.4664 1.0000\n O O22 1.0000 0.8053 0.1441 0.0294 1.0000\n O O23 1.0000 0.1956 0.3554 0.7261 1.0000\n O O24 1.0000 0.6351 0.9969 0.8481 1.0000\n O O25 1.0000 0.6910 0.6352 0.7774 1.0000\n O O26 1.0000 0.3053 0.8559 0.9706 1.0000\n O O27 1.0000 0.0785 0.6132 0.3451 1.0000\n O O28 1.0000 0.9250 0.8952 0.4059 1.0000\n O O29 1.0000 0.9301 0.8993 0.9079 1.0000\n O O30 1.0000 0.1294 0.0135 0.6417 1.0000\n O O31 1.0000 0.3722 0.5144 0.3945 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaCeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2303\n_cell_length_b 6.2356\n_cell_length_c 6.2356\n_cell_angle_alpha 60.7077\n_cell_angle_beta 60.0280\n_cell_angle_gamma 60.0280\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCeO3\n_chemical_formula_sum 'Ba2 Ce2 O6'\n_cell_volume 172.2671\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7500 0.2592 0.7408 1\n Ba Ba1 1 0.2500 0.7408 0.2592 1\n Ce Ce2 1 0.0000 0.5000 0.0000 1\n Ce Ce3 1 0.5000 -0.0000 0.5000 1\n O O4 1 0.2047 0.2953 0.2953 1\n O O5 1 0.2953 0.7047 0.7047 1\n O O6 1 0.7953 0.7047 0.7047 1\n O O7 1 0.7047 0.2953 0.2953 1\n O O8 1 0.2500 0.1695 0.8305 1\n O O9 1 0.7500 0.8305 0.1695 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Ce2O5\n_chemical_formula_sum \"Ba2 Ce2 O5\"\n_cell_length_a 6.2303\n_cell_length_b 6.2356\n_cell_length_c 6.2356\n_cell_angle_alpha 60.7077\n_cell_angle_beta 60.0280\n_cell_angle_gamma 60.0280\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7500 0.2592 0.7408 1.0000\n Ba Ba2 1.0000 0.2500 0.7408 0.2592 1.0000\n Ce Ce1 1.0000 0.0000 0.5000 0.0000 1.0000\n Ce Ce2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2047 0.2953 0.2953 1.0000\n O O2 1.0000 0.2953 0.7047 0.7047 1.0000\n O O3 1.0000 0.7953 0.7047 0.7047 1.0000\n O O4 1.0000 0.2500 0.1695 0.8305 1.0000\n O O5 1.0000 0.7500 0.8305 0.1695 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg(FeO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0380\n_cell_length_b 6.0380\n_cell_length_c 20.0140\n_cell_angle_alpha 81.2345\n_cell_angle_beta 81.2345\n_cell_angle_gamma 60.0243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(FeO2)2\n_chemical_formula_sum 'Mg8 Fe16 O32'\n_cell_volume 622.1916\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8464 0.8464 0.9695 1\n Mg Mg1 1 0.3762 0.3762 0.8751 1\n Mg Mg2 1 0.5967 0.5967 0.7184 1\n Mg Mg3 1 0.1256 0.1256 0.6246 1\n Mg Mg4 1 0.8750 0.8750 0.3752 1\n Mg Mg5 1 0.9999 0.9999 0.5003 1\n Mg Mg6 1 0.6253 0.6253 0.1257 1\n Mg Mg7 1 0.7498 0.7498 0.2505 1\n Fe Fe8 1 0.3778 0.8665 0.8752 1\n Fe Fe9 1 0.2503 0.2503 0.7470 1\n Fe Fe10 1 0.8665 0.3778 0.8752 1\n Fe Fe11 1 0.3478 0.3478 0.4672 1\n Fe Fe12 1 0.1255 0.6218 0.6250 1\n Fe Fe13 1 0.9025 0.9025 0.7808 1\n Fe Fe14 1 0.0975 0.0975 0.2184 1\n Fe Fe15 1 0.6218 0.1255 0.6250 1\n Fe Fe16 1 0.8748 0.3748 0.3753 1\n Fe Fe17 1 0.6520 0.6520 0.5328 1\n Fe Fe18 1 0.3748 0.8748 0.3753 1\n Fe Fe19 1 0.1200 0.6270 0.1256 1\n Fe Fe20 1 0.6270 0.1200 0.1256 1\n Fe Fe21 1 0.4022 0.4022 0.2825 1\n Fe Fe22 1 0.5000 0.5000 0.9972 1\n Fe Fe23 1 0.1526 0.1526 0.0304 1\n O O24 1 0.6800 0.2154 0.9362 1\n O O25 1 0.5642 0.5642 0.8197 1\n O O26 1 0.2154 0.6800 0.9362 1\n O O27 1 0.6767 0.6767 0.9354 1\n O O28 1 0.0705 0.0705 0.8144 1\n O O29 1 0.4295 0.9677 0.6856 1\n O O30 1 0.5431 0.0685 0.8140 1\n O O31 1 0.3138 0.3138 0.5660 1\n O O32 1 0.9677 0.4295 0.6856 1\n O O33 1 0.1871 0.1871 0.9327 1\n O O34 1 0.4257 0.4257 0.6849 1\n O O35 1 0.0685 0.5431 0.8140 1\n O O36 1 0.1851 0.7049 0.4349 1\n O O37 1 0.8188 0.8188 0.5657 1\n O O38 1 0.2967 0.8143 0.5652 1\n O O39 1 0.0633 0.0633 0.3176 1\n O O40 1 0.7049 0.1851 0.4349 1\n O O41 1 0.9371 0.9371 0.6829 1\n O O42 1 0.1802 0.1802 0.4344 1\n O O43 1 0.8143 0.2967 0.5652 1\n O O44 1 0.5696 0.5696 0.3152 1\n O O45 1 0.9357 0.4524 0.1853 1\n O O46 1 0.0462 0.5647 0.3147 1\n O O47 1 0.8135 0.8135 0.0715 1\n O O48 1 0.4524 0.9357 0.1853 1\n O O49 1 0.6867 0.6867 0.4323 1\n O O50 1 0.9314 0.9314 0.1848 1\n O O51 1 0.5647 0.0462 0.3147 1\n O O52 1 0.3212 0.3212 0.0640 1\n O O53 1 0.7925 0.3188 0.0635 1\n O O54 1 0.4366 0.4366 0.1820 1\n O O55 1 0.3188 0.7925 0.0635 1\n", + "output": "data_image0\n_chemical_formula_structural Mg7Fe16O32\n_chemical_formula_sum \"Mg7 Fe16 O32\"\n_cell_length_a 6.0380\n_cell_length_b 6.0380\n_cell_length_c 20.0140\n_cell_angle_alpha 81.2345\n_cell_angle_beta 81.2345\n_cell_angle_gamma 60.0243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.8464 0.8464 0.9695 1.0000\n Mg Mg2 1.0000 0.3762 0.3762 0.8751 1.0000\n Mg Mg3 1.0000 0.5967 0.5967 0.7184 1.0000\n Mg Mg4 1.0000 0.1256 0.1256 0.6246 1.0000\n Mg Mg5 1.0000 0.8750 0.8750 0.3752 1.0000\n Mg Mg6 1.0000 0.9999 0.9999 0.5004 1.0000\n Mg Mg7 1.0000 0.7498 0.7498 0.2505 1.0000\n Fe Fe1 1.0000 0.3778 0.8665 0.8752 1.0000\n Fe Fe2 1.0000 0.2503 0.2503 0.7470 1.0000\n Fe Fe3 1.0000 0.8665 0.3778 0.8752 1.0000\n Fe Fe4 1.0000 0.3478 0.3478 0.4672 1.0000\n Fe Fe5 1.0000 0.1255 0.6218 0.6250 1.0000\n Fe Fe6 1.0000 0.9025 0.9025 0.7808 1.0000\n Fe Fe7 1.0000 0.0975 0.0975 0.2184 1.0000\n Fe Fe8 1.0000 0.6218 0.1255 0.6250 1.0000\n Fe Fe9 1.0000 0.8748 0.3748 0.3753 1.0000\n Fe Fe10 1.0000 0.6520 0.6520 0.5328 1.0000\n Fe Fe11 1.0000 0.3748 0.8748 0.3753 1.0000\n Fe Fe12 1.0000 0.1200 0.6270 0.1256 1.0000\n Fe Fe13 1.0000 0.6270 0.1200 0.1256 1.0000\n Fe Fe14 1.0000 0.4022 0.4022 0.2825 1.0000\n Fe Fe15 1.0000 0.5000 0.5000 0.9972 1.0000\n Fe Fe16 1.0000 0.1526 0.1526 0.0304 1.0000\n O O1 1.0000 0.6800 0.2154 0.9362 1.0000\n O O2 1.0000 0.5642 0.5642 0.8197 1.0000\n O O3 1.0000 0.2154 0.6800 0.9362 1.0000\n O O4 1.0000 0.6767 0.6767 0.9354 1.0000\n O O5 1.0000 0.0705 0.0705 0.8144 1.0000\n O O6 1.0000 0.4295 0.9677 0.6856 1.0000\n O O7 1.0000 0.5431 0.0685 0.8140 1.0000\n O O8 1.0000 0.3138 0.3138 0.5660 1.0000\n O O9 1.0000 0.9677 0.4295 0.6856 1.0000\n O O10 1.0000 0.1871 0.1871 0.9327 1.0000\n O O11 1.0000 0.4257 0.4257 0.6849 1.0000\n O O12 1.0000 0.0685 0.5431 0.8140 1.0000\n O O13 1.0000 0.1851 0.7049 0.4349 1.0000\n O O14 1.0000 0.8188 0.8188 0.5657 1.0000\n O O15 1.0000 0.2967 0.8143 0.5652 1.0000\n O O16 1.0000 0.0633 0.0633 0.3176 1.0000\n O O17 1.0000 0.7049 0.1851 0.4349 1.0000\n O O18 1.0000 0.9371 0.9371 0.6829 1.0000\n O O19 1.0000 0.1802 0.1802 0.4344 1.0000\n O O20 1.0000 0.8143 0.2967 0.5652 1.0000\n O O21 1.0000 0.5696 0.5696 0.3152 1.0000\n O O22 1.0000 0.9357 0.4524 0.1853 1.0000\n O O23 1.0000 0.0462 0.5647 0.3147 1.0000\n O O24 1.0000 0.8135 0.8135 0.0715 1.0000\n O O25 1.0000 0.4524 0.9357 0.1853 1.0000\n O O26 1.0000 0.6867 0.6867 0.4323 1.0000\n O O27 1.0000 0.9314 0.9314 0.1848 1.0000\n O O28 1.0000 0.5647 0.0462 0.3147 1.0000\n O O29 1.0000 0.3212 0.3212 0.0640 1.0000\n O O30 1.0000 0.7925 0.3188 0.0635 1.0000\n O O31 1.0000 0.4366 0.4366 0.1820 1.0000\n O O32 1.0000 0.3188 0.7925 0.0635 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca(PrS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4733\n_cell_length_b 7.4733\n_cell_length_c 7.4733\n_cell_angle_alpha 109.6823\n_cell_angle_beta 109.6823\n_cell_angle_gamma 109.0498\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(PrS2)2\n_chemical_formula_sum 'Ca2 Pr4 S8'\n_cell_volume 321.2857\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0000 -0.0000 -0.0000 1\n Ca Ca1 1 0.7500 0.2500 0.5000 1\n Pr Pr2 1 0.3750 0.7542 0.8792 1\n Pr Pr3 1 0.2458 0.1250 0.6208 1\n Pr Pr4 1 0.8750 0.4958 0.1208 1\n Pr Pr5 1 0.5042 0.6250 0.3792 1\n S S6 1 0.4842 0.2313 0.1068 1\n S S7 1 0.6256 0.0187 0.7529 1\n S S8 1 0.7687 0.8756 0.2529 1\n S S9 1 0.1273 0.3744 0.3932 1\n S S10 1 0.2658 0.8727 0.2471 1\n S S11 1 0.6227 0.5158 0.7471 1\n S S12 1 0.1244 0.3773 0.8932 1\n S S13 1 0.9813 0.7342 0.6068 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2Pr4S7\n_chemical_formula_sum \"Ca2 Pr4 S7\"\n_cell_length_a 7.4733\n_cell_length_b 7.4733\n_cell_length_c 7.4733\n_cell_angle_alpha 109.6823\n_cell_angle_beta 109.6823\n_cell_angle_gamma 109.0498\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ca Ca2 1.0000 0.7500 0.2500 0.5000 1.0000\n Pr Pr1 1.0000 0.3750 0.7542 0.8792 1.0000\n Pr Pr2 1.0000 0.2458 0.1250 0.6208 1.0000\n Pr Pr3 1.0000 0.8750 0.4958 0.1208 1.0000\n Pr Pr4 1.0000 0.5042 0.6250 0.3792 1.0000\n S S1 1.0000 0.4842 0.2313 0.1068 1.0000\n S S2 1.0000 0.6256 0.0187 0.7529 1.0000\n S S3 1.0000 0.1273 0.3744 0.3932 1.0000\n S S4 1.0000 0.2658 0.8727 0.2471 1.0000\n S S5 1.0000 0.6227 0.5158 0.7471 1.0000\n S S6 1.0000 0.1244 0.3773 0.8932 1.0000\n S S7 1.0000 0.9813 0.7342 0.6068 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 72 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hg3TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.7340\n_cell_length_b 11.7341\n_cell_length_c 11.7340\n_cell_angle_alpha 109.4721\n_cell_angle_beta 109.4708\n_cell_angle_gamma 109.4706\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg3TeO6\n_chemical_formula_sum 'Hg24 Te8 O48'\n_cell_volume 1243.7122\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.1678 0.8309 0.7480 1\n Hg Hg1 1 0.9171 0.6691 0.8370 1\n Hg Hg2 1 0.3321 0.0801 0.6630 1\n Hg Hg3 1 0.4199 0.7520 0.5829 1\n Hg Hg4 1 0.7520 0.5829 0.4199 1\n Hg Hg5 1 0.7480 0.1679 0.8309 1\n Hg Hg6 1 0.6691 0.8370 0.9171 1\n Hg Hg7 1 0.6630 0.3321 0.0801 1\n Hg Hg8 1 0.8309 0.7480 0.1679 1\n Hg Hg9 1 0.8370 0.9171 0.6691 1\n Hg Hg10 1 0.0801 0.6630 0.3321 1\n Hg Hg11 1 0.5829 0.4199 0.7520 1\n Hg Hg12 1 0.8321 0.1691 0.2520 1\n Hg Hg13 1 0.0829 0.3309 0.1630 1\n Hg Hg14 1 0.6679 0.9199 0.3370 1\n Hg Hg15 1 0.5801 0.2480 0.4171 1\n Hg Hg16 1 0.2480 0.4171 0.5802 1\n Hg Hg17 1 0.2520 0.8321 0.1691 1\n Hg Hg18 1 0.3309 0.1630 0.0829 1\n Hg Hg19 1 0.3370 0.6679 0.9199 1\n Hg Hg20 1 0.1691 0.2520 0.8321 1\n Hg Hg21 1 0.1630 0.0829 0.3309 1\n Hg Hg22 1 0.9199 0.3370 0.6678 1\n Hg Hg23 1 0.4171 0.5801 0.2480 1\n Te Te24 1 0.5000 -0.0000 0.9999 1\n Te Te25 1 1.0000 0.0000 0.5000 1\n Te Te26 1 0.0001 0.5000 -0.0000 1\n Te Te27 1 0.5000 0.5000 0.5000 1\n Te Te28 1 0.5000 0.0000 0.5000 1\n Te Te29 1 -0.0000 -0.0000 0.0000 1\n Te Te30 1 1.0000 0.5000 0.5000 1\n Te Te31 1 0.5000 0.5000 0.0000 1\n O O32 1 0.4896 0.8512 0.8519 1\n O O33 1 0.0009 0.6488 0.1385 1\n O O34 1 0.0104 0.8623 0.3615 1\n O O35 1 0.6377 0.6480 0.4992 1\n O O36 1 0.6480 0.4992 0.6377 1\n O O37 1 0.8520 0.4896 0.8511 1\n O O38 1 0.6488 0.1385 0.0008 1\n O O39 1 0.3615 0.0104 0.8623 1\n O O40 1 0.8511 0.8520 0.4896 1\n O O41 1 0.1385 0.0008 0.6488 1\n O O42 1 0.8624 0.3615 0.0104 1\n O O43 1 0.4992 0.6377 0.6480 1\n O O44 1 0.5104 0.1489 0.1480 1\n O O45 1 0.9993 0.3511 0.8615 1\n O O46 1 0.9896 0.1377 0.6385 1\n O O47 1 0.3623 0.3520 0.5008 1\n O O48 1 0.3520 0.5008 0.3623 1\n O O49 1 0.1481 0.5103 0.1488 1\n O O50 1 0.3511 0.8615 0.9992 1\n O O51 1 0.5009 0.6489 0.1381 1\n O O52 1 0.6385 0.9896 0.1376 1\n O O53 1 0.8615 0.9992 0.3511 1\n O O54 1 0.1378 0.6385 0.9896 1\n O O55 1 0.5008 0.3623 0.3520 1\n O O56 1 0.1381 0.5009 0.6489 1\n O O57 1 0.1480 0.9991 0.1372 1\n O O58 1 0.3619 0.0108 0.3628 1\n O O59 1 0.4892 0.8511 0.3520 1\n O O60 1 0.8511 0.3520 0.4892 1\n O O61 1 0.6489 0.1381 0.5009 1\n O O62 1 0.9991 0.1372 0.1480 1\n O O63 1 0.3628 0.3619 0.0108 1\n O O64 1 0.6480 0.5108 0.1489 1\n O O65 1 0.9892 0.6372 0.6381 1\n O O66 1 0.8628 0.8520 0.0009 1\n O O67 1 0.4991 0.3511 0.8619 1\n O O68 1 0.6372 0.6381 0.9892 1\n O O69 1 0.0009 0.8628 0.8520 1\n O O70 1 0.3511 0.8619 0.4991 1\n O O71 1 0.1489 0.6480 0.5108 1\n O O72 1 0.5108 0.1489 0.6480 1\n O O73 1 0.6381 0.9892 0.6372 1\n O O74 1 0.8520 0.0009 0.8628 1\n O O75 1 0.8619 0.4991 0.3511 1\n O O76 1 0.3520 0.4892 0.8511 1\n O O77 1 0.0108 0.3628 0.3619 1\n O O78 1 0.1372 0.1480 0.9991 1\n O O79 1 0.1488 0.1480 0.5104 1\n", + "output": "data_image0\n_chemical_formula_structural Hg24Te8O47\n_chemical_formula_sum \"Hg24 Te8 O47\"\n_cell_length_a 11.7340\n_cell_length_b 11.7341\n_cell_length_c 11.7340\n_cell_angle_alpha 109.4721\n_cell_angle_beta 109.4708\n_cell_angle_gamma 109.4706\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.1678 0.8309 0.7480 1.0000\n Hg Hg2 1.0000 0.9171 0.6691 0.8370 1.0000\n Hg Hg3 1.0000 0.3321 0.0801 0.6630 1.0000\n Hg Hg4 1.0000 0.4199 0.7520 0.5829 1.0000\n Hg Hg5 1.0000 0.7520 0.5829 0.4199 1.0000\n Hg Hg6 1.0000 0.7480 0.1679 0.8309 1.0000\n Hg Hg7 1.0000 0.6691 0.8370 0.9171 1.0000\n Hg Hg8 1.0000 0.6630 0.3321 0.0801 1.0000\n Hg Hg9 1.0000 0.8309 0.7480 0.1679 1.0000\n Hg Hg10 1.0000 0.8370 0.9171 0.6691 1.0000\n Hg Hg11 1.0000 0.0801 0.6630 0.3321 1.0000\n Hg Hg12 1.0000 0.5829 0.4199 0.7520 1.0000\n Hg Hg13 1.0000 0.8321 0.1691 0.2520 1.0000\n Hg Hg14 1.0000 0.0829 0.3309 0.1630 1.0000\n Hg Hg15 1.0000 0.6679 0.9199 0.3370 1.0000\n Hg Hg16 1.0000 0.5801 0.2480 0.4171 1.0000\n Hg Hg17 1.0000 0.2480 0.4171 0.5802 1.0000\n Hg Hg18 1.0000 0.2520 0.8321 0.1691 1.0000\n Hg Hg19 1.0000 0.3309 0.1630 0.0829 1.0000\n Hg Hg20 1.0000 0.3370 0.6679 0.9199 1.0000\n Hg Hg21 1.0000 0.1691 0.2520 0.8321 1.0000\n Hg Hg22 1.0000 0.1630 0.0829 0.3309 1.0000\n Hg Hg23 1.0000 0.9199 0.3370 0.6678 1.0000\n Hg Hg24 1.0000 0.4171 0.5801 0.2480 1.0000\n Te Te1 1.0000 0.5000 1.0000 0.9999 1.0000\n Te Te2 1.0000 1.0000 0.0000 0.5000 1.0000\n Te Te3 1.0000 0.0001 0.5000 1.0000 1.0000\n Te Te4 1.0000 0.5000 0.5000 0.5000 1.0000\n Te Te5 1.0000 0.5000 0.0000 0.5000 1.0000\n Te Te6 1.0000 1.0000 1.0000 0.0000 1.0000\n Te Te7 1.0000 1.0000 0.5000 0.5000 1.0000\n Te Te8 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4896 0.8512 0.8519 1.0000\n O O2 1.0000 0.0009 0.6488 0.1385 1.0000\n O O3 1.0000 0.0104 0.8623 0.3615 1.0000\n O O4 1.0000 0.6377 0.6480 0.4992 1.0000\n O O5 1.0000 0.6480 0.4992 0.6377 1.0000\n O O6 1.0000 0.8520 0.4896 0.8511 1.0000\n O O7 1.0000 0.6488 0.1385 0.0008 1.0000\n O O8 1.0000 0.3615 0.0104 0.8623 1.0000\n O O9 1.0000 0.8511 0.8520 0.4896 1.0000\n O O10 1.0000 0.1385 0.0008 0.6488 1.0000\n O O11 1.0000 0.8624 0.3615 0.0104 1.0000\n O O12 1.0000 0.4992 0.6377 0.6480 1.0000\n O O13 1.0000 0.5104 0.1489 0.1480 1.0000\n O O14 1.0000 0.9993 0.3511 0.8615 1.0000\n O O15 1.0000 0.9896 0.1377 0.6385 1.0000\n O O16 1.0000 0.3623 0.3520 0.5008 1.0000\n O O17 1.0000 0.3520 0.5008 0.3623 1.0000\n O O18 1.0000 0.1481 0.5103 0.1488 1.0000\n O O19 1.0000 0.3511 0.8615 0.9992 1.0000\n O O20 1.0000 0.5009 0.6489 0.1381 1.0000\n O O21 1.0000 0.6385 0.9896 0.1376 1.0000\n O O22 1.0000 0.8615 0.9992 0.3511 1.0000\n O O23 1.0000 0.1378 0.6385 0.9896 1.0000\n O O24 1.0000 0.5008 0.3623 0.3520 1.0000\n O O25 1.0000 0.1381 0.5009 0.6489 1.0000\n O O26 1.0000 0.1480 0.9991 0.1372 1.0000\n O O27 1.0000 0.3619 0.0108 0.3628 1.0000\n O O28 1.0000 0.4892 0.8511 0.3520 1.0000\n O O29 1.0000 0.8511 0.3520 0.4892 1.0000\n O O30 1.0000 0.6489 0.1381 0.5009 1.0000\n O O31 1.0000 0.9991 0.1372 0.1480 1.0000\n O O32 1.0000 0.3628 0.3619 0.0108 1.0000\n O O33 1.0000 0.6480 0.5108 0.1489 1.0000\n O O34 1.0000 0.9892 0.6372 0.6381 1.0000\n O O35 1.0000 0.8628 0.8520 0.0009 1.0000\n O O36 1.0000 0.4991 0.3511 0.8619 1.0000\n O O37 1.0000 0.6372 0.6381 0.9892 1.0000\n O O38 1.0000 0.0009 0.8628 0.8520 1.0000\n O O39 1.0000 0.3511 0.8619 0.4991 1.0000\n O O40 1.0000 0.1489 0.6480 0.5108 1.0000\n O O41 1.0000 0.6381 0.9892 0.6372 1.0000\n O O42 1.0000 0.8520 0.0009 0.8628 1.0000\n O O43 1.0000 0.8619 0.4991 0.3511 1.0000\n O O44 1.0000 0.3520 0.4892 0.8511 1.0000\n O O45 1.0000 0.0108 0.3628 0.3619 1.0000\n O O46 1.0000 0.1372 0.1480 0.9991 1.0000\n O O47 1.0000 0.1488 0.1480 0.5104 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Al2CrS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1132\n_cell_length_b 7.1132\n_cell_length_c 7.1132\n_cell_angle_alpha 120.5030\n_cell_angle_beta 119.2420\n_cell_angle_gamma 90.2244\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2CrS4\n_chemical_formula_sum 'Al4 Cr2 S8'\n_cell_volume 254.9484\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.8810 0.1310 0.7500 1\n Al Al1 1 0.1190 0.8690 0.2500 1\n Al Al2 1 0.0000 0.5000 0.5000 1\n Al Al3 1 0.5000 0.5000 0.0000 1\n Cr Cr4 1 0.5000 0.5000 0.5000 1\n Cr Cr5 1 0.5000 0.0000 0.0000 1\n S S6 1 0.2551 0.7413 0.5138 1\n S S7 1 0.7275 0.7413 0.9862 1\n S S8 1 0.2568 0.2715 0.5147 1\n S S9 1 0.2568 0.7421 0.9853 1\n S S10 1 0.7432 0.2579 0.0147 1\n S S11 1 0.7432 0.7285 0.4853 1\n S S12 1 0.2725 0.2587 0.0138 1\n S S13 1 0.7449 0.2587 0.4862 1\n", + "output": "data_image0\n_chemical_formula_structural Al4CrS8\n_chemical_formula_sum \"Al4 Cr1 S8\"\n_cell_length_a 7.1132\n_cell_length_b 7.1132\n_cell_length_c 7.1132\n_cell_angle_alpha 120.5030\n_cell_angle_beta 119.2420\n_cell_angle_gamma 90.2244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1.0000 0.8810 0.1310 0.7500 1.0000\n Al Al2 1.0000 0.1190 0.8690 0.2500 1.0000\n Al Al3 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al4 1.0000 0.5000 0.5000 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.0000 1.0000\n S S1 1.0000 0.2551 0.7413 0.5138 1.0000\n S S2 1.0000 0.7275 0.7413 0.9862 1.0000\n S S3 1.0000 0.2568 0.2715 0.5147 1.0000\n S S4 1.0000 0.2568 0.7421 0.9853 1.0000\n S S5 1.0000 0.7432 0.2579 0.0147 1.0000\n S S6 1.0000 0.7432 0.7285 0.4853 1.0000\n S S7 1.0000 0.2725 0.2587 0.0138 1.0000\n S S8 1.0000 0.7449 0.2587 0.4862 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V8Ni2O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5202\n_cell_length_b 5.5202\n_cell_length_c 21.0257\n_cell_angle_alpha 86.2726\n_cell_angle_beta 86.2726\n_cell_angle_gamma 54.9950\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V8Ni2O15\n_chemical_formula_sum 'V16 Ni4 O30'\n_cell_volume 523.3897\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.4934 0.9910 0.9284 1\n V V1 1 0.2230 0.6993 0.9718 1\n V V2 1 0.8104 0.3139 0.1695 1\n V V3 1 0.7770 0.3007 0.0282 1\n V V4 1 0.6861 0.1896 0.3305 1\n V V5 1 0.5066 0.0090 0.0717 1\n V V6 1 0.3931 0.8859 0.2307 1\n V V7 1 0.3007 0.7770 0.5282 1\n V V8 1 0.1141 0.6069 0.2693 1\n V V9 1 0.0090 0.5066 0.5716 1\n V V10 1 0.9910 0.4934 0.4284 1\n V V11 1 0.8859 0.3931 0.7307 1\n V V12 1 0.6993 0.2230 0.4718 1\n V V13 1 0.6069 0.1141 0.7693 1\n V V14 1 0.3139 0.8104 0.6695 1\n V V15 1 0.1896 0.6861 0.8305 1\n Ni Ni16 1 0.0879 0.5994 0.1304 1\n Ni Ni17 1 0.4006 0.9121 0.3696 1\n Ni Ni18 1 0.5994 0.0879 0.6304 1\n Ni Ni19 1 0.9121 0.4006 0.8696 1\n O O20 1 0.7775 0.9666 0.9885 1\n O O21 1 0.3380 0.4581 0.0482 1\n O O22 1 0.2398 0.4312 0.9115 1\n O O23 1 0.7602 0.5688 0.0885 1\n O O24 1 0.6620 0.5419 0.9518 1\n O O25 1 0.3775 0.5702 0.1904 1\n O O26 1 0.2225 0.0334 0.0115 1\n O O27 1 0.9441 0.0559 0.2500 1\n O O28 1 0.8227 0.0404 0.1084 1\n O O29 1 0.3623 0.1704 0.2853 1\n O O30 1 0.2586 0.1293 0.1518 1\n O O31 1 0.9596 0.1773 0.3916 1\n O O32 1 0.8296 0.6377 0.2147 1\n O O33 1 0.5419 0.6620 0.4518 1\n O O34 1 0.4298 0.6225 0.3096 1\n O O35 1 0.9666 0.7775 0.4885 1\n O O36 1 0.8707 0.7414 0.3482 1\n O O37 1 0.5688 0.7602 0.5885 1\n O O38 1 0.4312 0.2398 0.4115 1\n O O39 1 0.1293 0.2586 0.6518 1\n O O40 1 0.0334 0.2225 0.5115 1\n O O41 1 0.5702 0.3775 0.6904 1\n O O42 1 0.4581 0.3380 0.5482 1\n O O43 1 0.1704 0.3623 0.7853 1\n O O44 1 0.0404 0.8227 0.6084 1\n O O45 1 0.7414 0.8707 0.8482 1\n O O46 1 0.6377 0.8296 0.7147 1\n O O47 1 0.1773 0.9596 0.8916 1\n O O48 1 0.0559 0.9441 0.7500 1\n O O49 1 0.6225 0.4298 0.8096 1\n", + "output": "data_image0\n_chemical_formula_structural V15Ni4O30\n_chemical_formula_sum \"V15 Ni4 O30\"\n_cell_length_a 5.5202\n_cell_length_b 5.5202\n_cell_length_c 21.0257\n_cell_angle_alpha 86.2726\n_cell_angle_beta 86.2726\n_cell_angle_gamma 54.9950\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.4934 0.9910 0.9284 1.0000\n V V2 1.0000 0.2230 0.6993 0.9718 1.0000\n V V3 1.0000 0.8104 0.3139 0.1695 1.0000\n V V4 1.0000 0.7770 0.3007 0.0282 1.0000\n V V5 1.0000 0.6861 0.1896 0.3305 1.0000\n V V6 1.0000 0.5066 0.0090 0.0717 1.0000\n V V7 1.0000 0.3931 0.8859 0.2307 1.0000\n V V8 1.0000 0.1141 0.6069 0.2693 1.0000\n V V9 1.0000 0.0090 0.5066 0.5716 1.0000\n V V10 1.0000 0.9910 0.4934 0.4284 1.0000\n V V11 1.0000 0.8859 0.3931 0.7307 1.0000\n V V12 1.0000 0.6993 0.2230 0.4718 1.0000\n V V13 1.0000 0.6069 0.1141 0.7693 1.0000\n V V14 1.0000 0.3139 0.8104 0.6695 1.0000\n V V15 1.0000 0.1896 0.6861 0.8305 1.0000\n Ni Ni1 1.0000 0.0879 0.5994 0.1304 1.0000\n Ni Ni2 1.0000 0.4006 0.9121 0.3696 1.0000\n Ni Ni3 1.0000 0.5994 0.0879 0.6304 1.0000\n Ni Ni4 1.0000 0.9121 0.4006 0.8696 1.0000\n O O1 1.0000 0.7775 0.9666 0.9885 1.0000\n O O2 1.0000 0.3380 0.4581 0.0482 1.0000\n O O3 1.0000 0.2398 0.4312 0.9115 1.0000\n O O4 1.0000 0.7602 0.5688 0.0885 1.0000\n O O5 1.0000 0.6620 0.5419 0.9518 1.0000\n O O6 1.0000 0.3775 0.5702 0.1904 1.0000\n O O7 1.0000 0.2225 0.0334 0.0115 1.0000\n O O8 1.0000 0.9441 0.0559 0.2500 1.0000\n O O9 1.0000 0.8227 0.0404 0.1084 1.0000\n O O10 1.0000 0.3623 0.1704 0.2853 1.0000\n O O11 1.0000 0.2586 0.1293 0.1518 1.0000\n O O12 1.0000 0.9596 0.1773 0.3916 1.0000\n O O13 1.0000 0.8296 0.6377 0.2147 1.0000\n O O14 1.0000 0.5419 0.6620 0.4518 1.0000\n O O15 1.0000 0.4298 0.6225 0.3096 1.0000\n O O16 1.0000 0.9666 0.7775 0.4885 1.0000\n O O17 1.0000 0.8707 0.7414 0.3482 1.0000\n O O18 1.0000 0.5688 0.7602 0.5885 1.0000\n O O19 1.0000 0.4312 0.2398 0.4115 1.0000\n O O20 1.0000 0.1293 0.2586 0.6518 1.0000\n O O21 1.0000 0.0334 0.2225 0.5115 1.0000\n O O22 1.0000 0.5702 0.3775 0.6904 1.0000\n O O23 1.0000 0.4581 0.3380 0.5482 1.0000\n O O24 1.0000 0.1704 0.3623 0.7853 1.0000\n O O25 1.0000 0.0404 0.8227 0.6084 1.0000\n O O26 1.0000 0.7414 0.8707 0.8482 1.0000\n O O27 1.0000 0.6377 0.8297 0.7147 1.0000\n O O28 1.0000 0.1773 0.9596 0.8916 1.0000\n O O29 1.0000 0.0559 0.9441 0.7500 1.0000\n O O30 1.0000 0.6225 0.4298 0.8096 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5735\n_cell_length_b 5.5735\n_cell_length_c 4.0179\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 124.8139\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.5000 0.5000 1\n Na Na1 1 0.5000 0.0000 0.5000 1\n Nb Nb2 1 0.5000 0.5000 0.0000 1\n Nb Nb3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.8011 0.6989 0.0000 1\n O O5 1 0.6989 0.1989 0.0000 1\n O O6 1 0.3011 0.8011 0.0000 1\n O O7 1 0.1989 0.3011 0.0000 1\n O O8 1 0.0000 0.0000 0.5000 1\n O O9 1 0.5000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Na2NbO6\n_chemical_formula_sum \"Na2 Nb1 O6\"\n_cell_length_a 5.5735\n_cell_length_b 5.5735\n_cell_length_c 4.0179\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.5000 0.5000 1.0000\n Na Na2 1.0000 0.5000 0.0000 0.5000 1.0000\n Nb Nb1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8011 0.6989 0.0000 1.0000\n O O2 1.0000 0.6989 0.1989 0.0000 1.0000\n O O3 1.0000 0.3011 0.8011 0.0000 1.0000\n O O4 1.0000 0.1989 0.3011 0.0000 1.0000\n O O5 1.0000 0.0000 0.0000 0.5000 1.0000\n O O6 1.0000 0.5000 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LaTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5718\n_cell_length_b 7.6708\n_cell_length_c 7.8153\n_cell_angle_alpha 78.7873\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTaO4\n_chemical_formula_sum 'La4 Ta4 O16'\n_cell_volume 327.6511\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2275 0.3456 0.9021 1\n La La1 1 0.7275 0.6544 0.5979 1\n La La2 1 0.7725 0.6544 0.0979 1\n La La3 1 0.2725 0.3456 0.4021 1\n Ta Ta4 1 0.7339 0.1667 0.6964 1\n Ta Ta5 1 0.2339 0.8333 0.8036 1\n Ta Ta6 1 0.2661 0.8333 0.3036 1\n Ta Ta7 1 0.7661 0.1667 0.1964 1\n O O8 1 0.5100 0.3352 0.1359 1\n O O9 1 0.0100 0.6648 0.3641 1\n O O10 1 0.4900 0.6648 0.8641 1\n O O11 1 0.9900 0.3352 0.6359 1\n O O12 1 0.9837 0.3818 0.1685 1\n O O13 1 0.4837 0.6182 0.3315 1\n O O14 1 0.0163 0.6182 0.8315 1\n O O15 1 0.5163 0.3818 0.6685 1\n O O16 1 0.8366 0.1674 0.9474 1\n O O17 1 0.3366 0.8326 0.5526 1\n O O18 1 0.1634 0.8326 0.0526 1\n O O19 1 0.6634 0.1674 0.4474 1\n O O20 1 0.4167 0.0532 0.7913 1\n O O21 1 0.9167 0.9468 0.7087 1\n O O22 1 0.5833 0.9468 0.2087 1\n O O23 1 0.0833 0.0532 0.2913 1\n", + "output": "data_image0\n_chemical_formula_structural La4Ta4O15\n_chemical_formula_sum \"La4 Ta4 O15\"\n_cell_length_a 5.5718\n_cell_length_b 7.6708\n_cell_length_c 7.8153\n_cell_angle_alpha 78.7873\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2275 0.3456 0.9021 1.0000\n La La2 1.0000 0.7275 0.6544 0.5979 1.0000\n La La3 1.0000 0.7725 0.6544 0.0979 1.0000\n La La4 1.0000 0.2725 0.3456 0.4021 1.0000\n Ta Ta1 1.0000 0.7339 0.1667 0.6964 1.0000\n Ta Ta2 1.0000 0.2339 0.8333 0.8036 1.0000\n Ta Ta3 1.0000 0.2661 0.8333 0.3036 1.0000\n Ta Ta4 1.0000 0.7661 0.1667 0.1964 1.0000\n O O1 1.0000 0.5100 0.3352 0.1359 1.0000\n O O2 1.0000 0.0100 0.6648 0.3641 1.0000\n O O3 1.0000 0.4900 0.6648 0.8641 1.0000\n O O4 1.0000 0.9900 0.3352 0.6359 1.0000\n O O5 1.0000 0.9837 0.3818 0.1685 1.0000\n O O6 1.0000 0.4837 0.6182 0.3315 1.0000\n O O7 1.0000 0.0163 0.6182 0.8315 1.0000\n O O8 1.0000 0.5163 0.3818 0.6685 1.0000\n O O9 1.0000 0.8366 0.1674 0.9474 1.0000\n O O10 1.0000 0.3366 0.8326 0.5526 1.0000\n O O11 1.0000 0.6634 0.1674 0.4474 1.0000\n O O12 1.0000 0.4167 0.0532 0.7913 1.0000\n O O13 1.0000 0.9167 0.9468 0.7087 1.0000\n O O14 1.0000 0.5833 0.9468 0.2087 1.0000\n O O15 1.0000 0.0833 0.0532 0.2913 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5102\n_cell_length_b 9.1120\n_cell_length_c 18.2604\n_cell_angle_alpha 60.1070\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe12 P12 O48'\n_cell_volume 1227.6156\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.7927 0.8438 0.5946 1\n Fe Fe1 1 0.7094 0.4748 0.4230 1\n Fe Fe2 1 0.2906 0.5252 0.5770 1\n Fe Fe3 1 0.7073 0.8438 0.0946 1\n Fe Fe4 1 0.2886 0.8152 0.7614 1\n Fe Fe5 1 0.7114 0.1848 0.2386 1\n Fe Fe6 1 0.2114 0.8152 0.2614 1\n Fe Fe7 1 0.2073 0.1562 0.4054 1\n Fe Fe8 1 0.7886 0.1848 0.7386 1\n Fe Fe9 1 0.7906 0.4748 0.9230 1\n Fe Fe10 1 0.2927 0.1562 0.9054 1\n Fe Fe11 1 0.2094 0.5252 0.0770 1\n P P12 1 0.3281 0.8405 0.0906 1\n P P13 1 0.6660 0.8187 0.7649 1\n P P14 1 0.8281 0.1595 0.4094 1\n P P15 1 0.8304 0.5256 0.0808 1\n P P16 1 0.3340 0.1813 0.2351 1\n P P17 1 0.3304 0.4744 0.4192 1\n P P18 1 0.1696 0.4744 0.9192 1\n P P19 1 0.6719 0.1595 0.9094 1\n P P20 1 0.1719 0.8405 0.5906 1\n P P21 1 0.6696 0.5256 0.5808 1\n P P22 1 0.1660 0.1813 0.7351 1\n P P23 1 0.8340 0.8187 0.2649 1\n O O24 1 0.1645 0.1209 0.8309 1\n O O25 1 0.4984 0.3999 0.4431 1\n O O26 1 0.7377 0.9571 0.7798 1\n O O27 1 0.1588 0.6650 0.8518 1\n O O28 1 0.5029 0.2195 0.1995 1\n O O29 1 0.9971 0.2195 0.6995 1\n O O30 1 0.0054 0.8824 0.6096 1\n O O31 1 0.2341 0.3441 0.1883 1\n O O32 1 0.7341 0.6559 0.3117 1\n O O33 1 0.6588 0.3350 0.6482 1\n O O34 1 0.2484 0.0026 0.0201 1\n O O35 1 0.9946 0.1176 0.3905 1\n O O36 1 0.7373 0.6197 0.1176 1\n O O37 1 0.5016 0.6001 0.5569 1\n O O38 1 0.5054 0.1176 0.8904 1\n O O39 1 0.2435 0.4537 0.4984 1\n O O40 1 0.6645 0.8791 0.6691 1\n O O41 1 0.3412 0.6650 0.3518 1\n O O42 1 0.7623 0.9571 0.2798 1\n O O43 1 0.2270 0.7696 0.1715 1\n O O44 1 0.8412 0.3350 0.1482 1\n O O45 1 0.0016 0.3999 0.9431 1\n O O46 1 0.2623 0.0429 0.2202 1\n O O47 1 0.7270 0.2304 0.3285 1\n O O48 1 0.2516 0.0026 0.5201 1\n O O49 1 0.8400 0.2939 0.4375 1\n O O50 1 0.8355 0.8791 0.1691 1\n O O51 1 0.2565 0.4537 0.9984 1\n O O52 1 0.2373 0.3803 0.3824 1\n O O53 1 0.2730 0.7696 0.6715 1\n O O54 1 0.7484 0.9974 0.4799 1\n O O55 1 0.0029 0.7805 0.3005 1\n O O56 1 0.7565 0.5463 0.5016 1\n O O57 1 0.1600 0.7061 0.5625 1\n O O58 1 0.2659 0.3441 0.6883 1\n O O59 1 0.7627 0.6197 0.6176 1\n O O60 1 0.2377 0.0429 0.7202 1\n O O61 1 0.7516 0.9974 0.9799 1\n O O62 1 0.7659 0.6559 0.8117 1\n O O63 1 0.4946 0.8824 0.1095 1\n O O64 1 0.6600 0.2939 0.9375 1\n O O65 1 0.3355 0.1209 0.3309 1\n O O66 1 0.2627 0.3803 0.8824 1\n O O67 1 0.7730 0.2304 0.8285 1\n O O68 1 0.4971 0.7805 0.8005 1\n O O69 1 0.9984 0.6001 0.0569 1\n O O70 1 0.7435 0.5463 0.0016 1\n O O71 1 0.3400 0.7061 0.0625 1\n", + "output": "data_image0\n_chemical_formula_structural Fe12P12O47\n_chemical_formula_sum \"Fe12 P12 O47\"\n_cell_length_a 8.5102\n_cell_length_b 9.1120\n_cell_length_c 18.2604\n_cell_angle_alpha 60.1070\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.7927 0.8438 0.5946 1.0000\n Fe Fe2 1.0000 0.7094 0.4748 0.4230 1.0000\n Fe Fe3 1.0000 0.2906 0.5252 0.5770 1.0000\n Fe Fe4 1.0000 0.7073 0.8438 0.0946 1.0000\n Fe Fe5 1.0000 0.2886 0.8152 0.7614 1.0000\n Fe Fe6 1.0000 0.7114 0.1848 0.2386 1.0000\n Fe Fe7 1.0000 0.2114 0.8152 0.2614 1.0000\n Fe Fe8 1.0000 0.2073 0.1562 0.4054 1.0000\n Fe Fe9 1.0000 0.7886 0.1848 0.7386 1.0000\n Fe Fe10 1.0000 0.7906 0.4748 0.9230 1.0000\n Fe Fe11 1.0000 0.2927 0.1562 0.9054 1.0000\n Fe Fe12 1.0000 0.2094 0.5252 0.0770 1.0000\n P P1 1.0000 0.3281 0.8405 0.0906 1.0000\n P P2 1.0000 0.6660 0.8187 0.7649 1.0000\n P P3 1.0000 0.8281 0.1595 0.4094 1.0000\n P P4 1.0000 0.8304 0.5256 0.0808 1.0000\n P P5 1.0000 0.3340 0.1813 0.2351 1.0000\n P P6 1.0000 0.3304 0.4744 0.4192 1.0000\n P P7 1.0000 0.1696 0.4744 0.9192 1.0000\n P P8 1.0000 0.6719 0.1595 0.9094 1.0000\n P P9 1.0000 0.1719 0.8405 0.5906 1.0000\n P P10 1.0000 0.6696 0.5256 0.5808 1.0000\n P P11 1.0000 0.1660 0.1813 0.7351 1.0000\n P P12 1.0000 0.8340 0.8187 0.2649 1.0000\n O O1 1.0000 0.1645 0.1209 0.8309 1.0000\n O O2 1.0000 0.4984 0.3999 0.4431 1.0000\n O O3 1.0000 0.1588 0.6650 0.8518 1.0000\n O O4 1.0000 0.5029 0.2195 0.1995 1.0000\n O O5 1.0000 0.9971 0.2195 0.6995 1.0000\n O O6 1.0000 0.0054 0.8824 0.6096 1.0000\n O O7 1.0000 0.2341 0.3441 0.1883 1.0000\n O O8 1.0000 0.7341 0.6559 0.3117 1.0000\n O O9 1.0000 0.6588 0.3350 0.6482 1.0000\n O O10 1.0000 0.2484 0.0026 0.0201 1.0000\n O O11 1.0000 0.9946 0.1176 0.3905 1.0000\n O O12 1.0000 0.7373 0.6197 0.1176 1.0000\n O O13 1.0000 0.5016 0.6001 0.5569 1.0000\n O O14 1.0000 0.5054 0.1176 0.8904 1.0000\n O O15 1.0000 0.2435 0.4537 0.4984 1.0000\n O O16 1.0000 0.6645 0.8791 0.6691 1.0000\n O O17 1.0000 0.3412 0.6650 0.3518 1.0000\n O O18 1.0000 0.7623 0.9571 0.2798 1.0000\n O O19 1.0000 0.2270 0.7696 0.1715 1.0000\n O O20 1.0000 0.8412 0.3350 0.1482 1.0000\n O O21 1.0000 0.0016 0.3999 0.9431 1.0000\n O O22 1.0000 0.2623 0.0429 0.2202 1.0000\n O O23 1.0000 0.7270 0.2304 0.3285 1.0000\n O O24 1.0000 0.2516 0.0026 0.5201 1.0000\n O O25 1.0000 0.8400 0.2939 0.4375 1.0000\n O O26 1.0000 0.8355 0.8791 0.1691 1.0000\n O O27 1.0000 0.2565 0.4537 0.9984 1.0000\n O O28 1.0000 0.2373 0.3803 0.3824 1.0000\n O O29 1.0000 0.2730 0.7696 0.6715 1.0000\n O O30 1.0000 0.7484 0.9974 0.4799 1.0000\n O O31 1.0000 0.0029 0.7805 0.3005 1.0000\n O O32 1.0000 0.7565 0.5463 0.5016 1.0000\n O O33 1.0000 0.1600 0.7061 0.5625 1.0000\n O O34 1.0000 0.2659 0.3441 0.6883 1.0000\n O O35 1.0000 0.7627 0.6197 0.6176 1.0000\n O O36 1.0000 0.2377 0.0429 0.7202 1.0000\n O O37 1.0000 0.7516 0.9974 0.9799 1.0000\n O O38 1.0000 0.7659 0.6559 0.8117 1.0000\n O O39 1.0000 0.4946 0.8824 0.1095 1.0000\n O O40 1.0000 0.6600 0.2939 0.9375 1.0000\n O O41 1.0000 0.3355 0.1209 0.3309 1.0000\n O O42 1.0000 0.2627 0.3803 0.8824 1.0000\n O O43 1.0000 0.7730 0.2304 0.8285 1.0000\n O O44 1.0000 0.4971 0.7805 0.8005 1.0000\n O O45 1.0000 0.9984 0.6001 0.0569 1.0000\n O O46 1.0000 0.7435 0.5463 0.0016 1.0000\n O O47 1.0000 0.3400 0.7061 0.0625 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_VFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7224\n_cell_length_b 8.0419\n_cell_length_c 9.3682\n_cell_angle_alpha 96.7039\n_cell_angle_beta 106.8281\n_cell_angle_gamma 101.5337\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeO4\n_chemical_formula_sum 'V6 Fe6 O24'\n_cell_volume 466.6736\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0055 0.9971 0.2571 1\n V V1 1 0.9945 0.0029 0.7429 1\n V V2 1 0.2001 0.6021 0.3427 1\n V V3 1 0.7999 0.3979 0.6573 1\n V V4 1 0.5220 0.3001 0.1264 1\n V V5 1 0.4780 0.6999 0.8736 1\n Fe Fe6 1 0.7571 0.6939 0.4116 1\n Fe Fe7 1 0.2429 0.3061 0.5884 1\n Fe Fe8 1 0.4664 0.8881 0.2109 1\n Fe Fe9 1 0.5336 0.1119 0.7891 1\n Fe Fe10 1 0.9737 0.3047 0.0142 1\n Fe Fe11 1 0.0263 0.6953 0.9858 1\n O O12 1 0.6464 0.4871 0.2520 1\n O O13 1 0.3536 0.5129 0.7480 1\n O O14 1 0.2546 0.4368 0.4271 1\n O O15 1 0.7454 0.5632 0.5729 1\n O O16 1 0.0531 0.7026 0.4266 1\n O O17 1 0.9469 0.2974 0.5734 1\n O O18 1 0.1608 0.0959 0.4313 1\n O O19 1 0.8392 0.9041 0.5687 1\n O O20 1 0.4515 0.7389 0.3599 1\n O O21 1 0.5485 0.2611 0.6401 1\n O O22 1 0.7615 0.8682 0.2630 1\n O O23 1 0.2385 0.1318 0.7370 1\n O O24 1 0.5252 0.1258 0.2166 1\n O O25 1 0.4748 0.8742 0.7834 1\n O O26 1 0.1506 0.8733 0.1767 1\n O O27 1 0.8494 0.1267 0.8233 1\n O O28 1 0.3574 0.7283 0.0189 1\n O O29 1 0.6426 0.2717 0.9811 1\n O O30 1 0.2633 0.2980 0.0365 1\n O O31 1 0.7367 0.7020 0.9635 1\n O O32 1 0.9506 0.1487 0.1527 1\n O O33 1 0.0494 0.8513 0.8473 1\n O O34 1 0.0548 0.5286 0.1476 1\n O O35 1 0.9452 0.4714 0.8524 1\n", + "output": "data_image0\n_chemical_formula_structural V5Fe6O24\n_chemical_formula_sum \"V5 Fe6 O24\"\n_cell_length_a 6.7224\n_cell_length_b 8.0419\n_cell_length_c 9.3682\n_cell_angle_alpha 96.7039\n_cell_angle_beta 106.8281\n_cell_angle_gamma 101.5337\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0055 0.9971 0.2571 1.0000\n V V2 1.0000 0.9945 0.0029 0.7429 1.0000\n V V3 1.0000 0.2001 0.6021 0.3427 1.0000\n V V4 1.0000 0.5220 0.3001 0.1264 1.0000\n V V5 1.0000 0.4780 0.6999 0.8736 1.0000\n Fe Fe1 1.0000 0.7571 0.6939 0.4116 1.0000\n Fe Fe2 1.0000 0.2429 0.3061 0.5884 1.0000\n Fe Fe3 1.0000 0.4664 0.8881 0.2109 1.0000\n Fe Fe4 1.0000 0.5336 0.1119 0.7891 1.0000\n Fe Fe5 1.0000 0.9737 0.3047 0.0142 1.0000\n Fe Fe6 1.0000 0.0263 0.6953 0.9858 1.0000\n O O1 1.0000 0.6464 0.4871 0.2520 1.0000\n O O2 1.0000 0.3536 0.5129 0.7480 1.0000\n O O3 1.0000 0.2546 0.4368 0.4271 1.0000\n O O4 1.0000 0.7454 0.5632 0.5729 1.0000\n O O5 1.0000 0.0531 0.7026 0.4266 1.0000\n O O6 1.0000 0.9469 0.2974 0.5734 1.0000\n O O7 1.0000 0.1608 0.0959 0.4313 1.0000\n O O8 1.0000 0.8392 0.9041 0.5687 1.0000\n O O9 1.0000 0.4515 0.7389 0.3599 1.0000\n O O10 1.0000 0.5485 0.2611 0.6401 1.0000\n O O11 1.0000 0.7615 0.8682 0.2630 1.0000\n O O12 1.0000 0.2385 0.1318 0.7370 1.0000\n O O13 1.0000 0.5252 0.1258 0.2166 1.0000\n O O14 1.0000 0.4748 0.8742 0.7834 1.0000\n O O15 1.0000 0.1506 0.8733 0.1767 1.0000\n O O16 1.0000 0.8494 0.1267 0.8233 1.0000\n O O17 1.0000 0.3574 0.7283 0.0189 1.0000\n O O18 1.0000 0.6426 0.2717 0.9811 1.0000\n O O19 1.0000 0.2633 0.2980 0.0365 1.0000\n O O20 1.0000 0.7367 0.7020 0.9635 1.0000\n O O21 1.0000 0.9506 0.1487 0.1527 1.0000\n O O22 1.0000 0.0494 0.8513 0.8473 1.0000\n O O23 1.0000 0.0548 0.5286 0.1476 1.0000\n O O24 1.0000 0.9452 0.4714 0.8524 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_VAs2H4O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3170\n_cell_length_b 9.3170\n_cell_length_c 8.2544\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAs2H4O9\n_chemical_formula_sum 'V4 As8 H16 O36'\n_cell_volume 716.5287\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0000 0.5000 0.1970 1\n V V1 1 0.5000 0.0000 0.3030 1\n V V2 1 0.5000 0.0000 0.8030 1\n V V3 1 0.0000 0.5000 0.6970 1\n As As4 1 0.2849 0.7151 0.2500 1\n As As5 1 0.2151 0.2151 0.2500 1\n As As6 1 0.7849 0.7849 0.2500 1\n As As7 1 0.7151 0.2849 0.2500 1\n As As8 1 0.2151 0.7849 0.7500 1\n As As9 1 0.2849 0.2849 0.7500 1\n As As10 1 0.7151 0.7151 0.7500 1\n As As11 1 0.7849 0.2151 0.7500 1\n H H12 1 0.4588 0.6720 0.0531 1\n H H13 1 0.1720 0.0412 0.0531 1\n H H14 1 0.8280 0.9588 0.0531 1\n H H15 1 0.5412 0.3280 0.0531 1\n H H16 1 0.0412 0.1720 0.4469 1\n H H17 1 0.9588 0.8280 0.4469 1\n H H18 1 0.6720 0.4588 0.4469 1\n H H19 1 0.3280 0.5412 0.4469 1\n H H20 1 0.0412 0.8280 0.9469 1\n H H21 1 0.3280 0.4588 0.9469 1\n H H22 1 0.6720 0.5412 0.9469 1\n H H23 1 0.9588 0.1720 0.9469 1\n H H24 1 0.4588 0.3280 0.5531 1\n H H25 1 0.5412 0.6720 0.5531 1\n H H26 1 0.8280 0.0412 0.5531 1\n H H27 1 0.1720 0.9588 0.5531 1\n O O28 1 0.3618 0.6340 0.0770 1\n O O29 1 0.1340 0.1382 0.0770 1\n O O30 1 0.8660 0.8618 0.0770 1\n O O31 1 0.6382 0.3660 0.0770 1\n O O32 1 0.1382 0.1340 0.4230 1\n O O33 1 0.8618 0.8660 0.4230 1\n O O34 1 0.6340 0.3618 0.4230 1\n O O35 1 0.3660 0.6382 0.4230 1\n O O36 1 0.1382 0.8660 0.9230 1\n O O37 1 0.3660 0.3618 0.9230 1\n O O38 1 0.6340 0.6382 0.9230 1\n O O39 1 0.8618 0.1340 0.9230 1\n O O40 1 0.3618 0.3660 0.5770 1\n O O41 1 0.6382 0.6340 0.5770 1\n O O42 1 0.8660 0.1382 0.5770 1\n O O43 1 0.1340 0.8618 0.5770 1\n O O44 1 0.1064 0.6830 0.2438 1\n O O45 1 0.1830 0.3936 0.2438 1\n O O46 1 0.8170 0.6064 0.2438 1\n O O47 1 0.8936 0.3170 0.2438 1\n O O48 1 0.3936 0.1830 0.2562 1\n O O49 1 0.6064 0.8170 0.2562 1\n O O50 1 0.6830 0.1064 0.2562 1\n O O51 1 0.3170 0.8936 0.2562 1\n O O52 1 0.3936 0.8170 0.7562 1\n O O53 1 0.3170 0.1064 0.7562 1\n O O54 1 0.6830 0.8936 0.7562 1\n O O55 1 0.6064 0.1830 0.7562 1\n O O56 1 0.1064 0.3170 0.7438 1\n O O57 1 0.8936 0.6830 0.7438 1\n O O58 1 0.8170 0.3936 0.7438 1\n O O59 1 0.1830 0.6064 0.7438 1\n O O60 1 0.0000 0.5000 0.9971 1\n O O61 1 0.5000 0.0000 0.5029 1\n O O62 1 0.5000 0.0000 0.0029 1\n O O63 1 0.0000 0.5000 0.4971 1\n", + "output": "data_image0\n_chemical_formula_structural V3As8H16O36\n_chemical_formula_sum \"V3 As8 H16 O36\"\n_cell_length_a 9.3170\n_cell_length_b 9.3170\n_cell_length_c 8.2544\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0000 0.5000 0.1970 1.0000\n V V2 1.0000 0.5000 0.0000 0.3030 1.0000\n V V3 1.0000 0.0000 0.5000 0.6970 1.0000\n As As1 1.0000 0.2849 0.7151 0.2500 1.0000\n As As2 1.0000 0.2151 0.2151 0.2500 1.0000\n As As3 1.0000 0.7849 0.7849 0.2500 1.0000\n As As4 1.0000 0.7151 0.2849 0.2500 1.0000\n As As5 1.0000 0.2151 0.7849 0.7500 1.0000\n As As6 1.0000 0.2849 0.2849 0.7500 1.0000\n As As7 1.0000 0.7151 0.7151 0.7500 1.0000\n As As8 1.0000 0.7849 0.2151 0.7500 1.0000\n H H1 1.0000 0.4588 0.6720 0.0531 1.0000\n H H2 1.0000 0.1720 0.0412 0.0531 1.0000\n H H3 1.0000 0.8280 0.9588 0.0531 1.0000\n H H4 1.0000 0.5412 0.3280 0.0531 1.0000\n H H5 1.0000 0.0412 0.1720 0.4469 1.0000\n H H6 1.0000 0.9588 0.8280 0.4469 1.0000\n H H7 1.0000 0.6720 0.4588 0.4469 1.0000\n H H8 1.0000 0.3280 0.5412 0.4469 1.0000\n H H9 1.0000 0.0412 0.8280 0.9469 1.0000\n H H10 1.0000 0.3280 0.4588 0.9469 1.0000\n H H11 1.0000 0.6720 0.5412 0.9469 1.0000\n H H12 1.0000 0.9588 0.1720 0.9469 1.0000\n H H13 1.0000 0.4588 0.3280 0.5531 1.0000\n H H14 1.0000 0.5412 0.6720 0.5531 1.0000\n H H15 1.0000 0.8280 0.0412 0.5531 1.0000\n H H16 1.0000 0.1720 0.9588 0.5531 1.0000\n O O1 1.0000 0.3618 0.6340 0.0770 1.0000\n O O2 1.0000 0.1340 0.1382 0.0770 1.0000\n O O3 1.0000 0.8660 0.8618 0.0770 1.0000\n O O4 1.0000 0.6382 0.3660 0.0770 1.0000\n O O5 1.0000 0.1382 0.1340 0.4230 1.0000\n O O6 1.0000 0.8618 0.8660 0.4230 1.0000\n O O7 1.0000 0.6340 0.3618 0.4230 1.0000\n O O8 1.0000 0.3660 0.6382 0.4230 1.0000\n O O9 1.0000 0.1382 0.8660 0.9230 1.0000\n O O10 1.0000 0.3660 0.3618 0.9230 1.0000\n O O11 1.0000 0.6340 0.6382 0.9230 1.0000\n O O12 1.0000 0.8618 0.1340 0.9230 1.0000\n O O13 1.0000 0.3618 0.3660 0.5770 1.0000\n O O14 1.0000 0.6382 0.6340 0.5770 1.0000\n O O15 1.0000 0.8660 0.1382 0.5770 1.0000\n O O16 1.0000 0.1340 0.8618 0.5770 1.0000\n O O17 1.0000 0.1064 0.6830 0.2438 1.0000\n O O18 1.0000 0.1830 0.3936 0.2438 1.0000\n O O19 1.0000 0.8170 0.6064 0.2438 1.0000\n O O20 1.0000 0.8936 0.3170 0.2438 1.0000\n O O21 1.0000 0.3936 0.1830 0.2562 1.0000\n O O22 1.0000 0.6064 0.8170 0.2562 1.0000\n O O23 1.0000 0.6830 0.1064 0.2562 1.0000\n O O24 1.0000 0.3170 0.8936 0.2562 1.0000\n O O25 1.0000 0.3936 0.8170 0.7562 1.0000\n O O26 1.0000 0.3170 0.1064 0.7562 1.0000\n O O27 1.0000 0.6830 0.8936 0.7562 1.0000\n O O28 1.0000 0.6064 0.1830 0.7562 1.0000\n O O29 1.0000 0.1064 0.3170 0.7438 1.0000\n O O30 1.0000 0.8936 0.6830 0.7438 1.0000\n O O31 1.0000 0.8170 0.3936 0.7438 1.0000\n O O32 1.0000 0.1830 0.6064 0.7438 1.0000\n O O33 1.0000 0.0000 0.5000 0.9971 1.0000\n O O34 1.0000 0.5000 0.0000 0.5029 1.0000\n O O35 1.0000 0.5000 0.0000 0.0029 1.0000\n O O36 1.0000 0.0000 0.5000 0.4971 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Co2PHO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0370\n_cell_length_b 8.1648\n_cell_length_c 8.4059\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2PHO5\n_chemical_formula_sum 'Co8 P4 H4 O20'\n_cell_volume 414.3378\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5000 0.3612 0.3696 1\n Co Co1 1 0.5000 0.6388 0.6304 1\n Co Co2 1 0.0000 0.8612 0.1304 1\n Co Co3 1 0.0000 0.1388 0.8696 1\n Co Co4 1 0.2549 0.5000 0.0000 1\n Co Co5 1 0.2451 0.0000 0.5000 1\n Co Co6 1 0.7451 0.5000 0.0000 1\n Co Co7 1 0.7549 0.0000 0.5000 1\n P P8 1 0.0000 0.2485 0.2408 1\n P P9 1 0.0000 0.7515 0.7592 1\n P P10 1 0.5000 0.7485 0.2592 1\n P P11 1 0.5000 0.2515 0.7408 1\n H H12 1 0.5000 0.2735 0.0817 1\n H H13 1 0.5000 0.7265 0.9183 1\n H H14 1 0.0000 0.7735 0.4183 1\n H H15 1 0.0000 0.2265 0.5817 1\n O O16 1 0.0000 0.1095 0.1130 1\n O O17 1 0.0000 0.8905 0.8870 1\n O O18 1 0.5000 0.6095 0.3870 1\n O O19 1 0.5000 0.3905 0.6130 1\n O O20 1 0.0000 0.4135 0.1468 1\n O O21 1 0.0000 0.5865 0.8532 1\n O O22 1 0.5000 0.9135 0.3532 1\n O O23 1 0.5000 0.0865 0.6468 1\n O O24 1 0.2087 0.2334 0.3485 1\n O O25 1 0.2087 0.7666 0.6515 1\n O O26 1 0.2913 0.7334 0.1515 1\n O O27 1 0.2913 0.2666 0.8485 1\n O O28 1 0.7913 0.7666 0.6515 1\n O O29 1 0.7913 0.2334 0.3485 1\n O O30 1 0.7087 0.2666 0.8485 1\n O O31 1 0.7087 0.7334 0.1515 1\n O O32 1 0.5000 0.3847 0.1244 1\n O O33 1 0.5000 0.6153 0.8756 1\n O O34 1 0.0000 0.8847 0.3756 1\n O O35 1 0.0000 0.1153 0.6244 1\n", + "output": "data_image0\n_chemical_formula_structural Co8P4H3O20\n_chemical_formula_sum \"Co8 P4 H3 O20\"\n_cell_length_a 6.0370\n_cell_length_b 8.1648\n_cell_length_c 8.4059\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5000 0.3612 0.3696 1.0000\n Co Co2 1.0000 0.5000 0.6388 0.6304 1.0000\n Co Co3 1.0000 0.0000 0.8612 0.1304 1.0000\n Co Co4 1.0000 0.0000 0.1388 0.8696 1.0000\n Co Co5 1.0000 0.2549 0.5000 0.0000 1.0000\n Co Co6 1.0000 0.2451 0.0000 0.5000 1.0000\n Co Co7 1.0000 0.7451 0.5000 0.0000 1.0000\n Co Co8 1.0000 0.7549 0.0000 0.5000 1.0000\n P P1 1.0000 0.0000 0.2485 0.2408 1.0000\n P P2 1.0000 0.0000 0.7515 0.7592 1.0000\n P P3 1.0000 0.5000 0.7485 0.2592 1.0000\n P P4 1.0000 0.5000 0.2515 0.7408 1.0000\n H H1 1.0000 0.5000 0.7265 0.9183 1.0000\n H H2 1.0000 0.0000 0.7735 0.4183 1.0000\n H H3 1.0000 0.0000 0.2265 0.5817 1.0000\n O O1 1.0000 0.0000 0.1095 0.1130 1.0000\n O O2 1.0000 0.0000 0.8905 0.8870 1.0000\n O O3 1.0000 0.5000 0.6095 0.3870 1.0000\n O O4 1.0000 0.5000 0.3905 0.6130 1.0000\n O O5 1.0000 0.0000 0.4135 0.1468 1.0000\n O O6 1.0000 0.0000 0.5865 0.8532 1.0000\n O O7 1.0000 0.5000 0.9135 0.3532 1.0000\n O O8 1.0000 0.5000 0.0865 0.6468 1.0000\n O O9 1.0000 0.2087 0.2334 0.3485 1.0000\n O O10 1.0000 0.2087 0.7666 0.6515 1.0000\n O O11 1.0000 0.2913 0.7334 0.1515 1.0000\n O O12 1.0000 0.2913 0.2666 0.8485 1.0000\n O O13 1.0000 0.7913 0.7666 0.6515 1.0000\n O O14 1.0000 0.7913 0.2334 0.3485 1.0000\n O O15 1.0000 0.7087 0.2666 0.8485 1.0000\n O O16 1.0000 0.7087 0.7334 0.1515 1.0000\n O O17 1.0000 0.5000 0.3847 0.1244 1.0000\n O O18 1.0000 0.5000 0.6153 0.8756 1.0000\n O O19 1.0000 0.0000 0.8847 0.3756 1.0000\n O O20 1.0000 0.0000 0.1153 0.6244 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TiAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8146\n_cell_length_b 6.3703\n_cell_length_c 7.3971\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAsRh\n_chemical_formula_sum 'Ti4 As4 Rh4'\n_cell_volume 179.7522\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.7500 0.0316 0.3181 1\n Ti Ti1 1 0.2500 0.9684 0.6819 1\n Ti Ti2 1 0.2500 0.4684 0.8181 1\n Ti Ti3 1 0.7500 0.5316 0.1819 1\n As As4 1 0.2500 0.2511 0.1217 1\n As As5 1 0.7500 0.7489 0.8783 1\n As As6 1 0.2500 0.7511 0.3783 1\n As As7 1 0.7500 0.2489 0.6217 1\n Rh Rh8 1 0.7500 0.1430 0.9357 1\n Rh Rh9 1 0.2500 0.8570 0.0643 1\n Rh Rh10 1 0.2500 0.3570 0.4357 1\n Rh Rh11 1 0.7500 0.6430 0.5643 1\n", + "output": "data_image0\n_chemical_formula_structural Ti4As4Rh3\n_chemical_formula_sum \"Ti4 As4 Rh3\"\n_cell_length_a 3.8146\n_cell_length_b 6.3703\n_cell_length_c 7.3971\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.7500 0.0316 0.3181 1.0000\n Ti Ti2 1.0000 0.2500 0.9684 0.6819 1.0000\n Ti Ti3 1.0000 0.2500 0.4684 0.8181 1.0000\n Ti Ti4 1.0000 0.7500 0.5316 0.1819 1.0000\n As As1 1.0000 0.2500 0.2511 0.1217 1.0000\n As As2 1.0000 0.7500 0.7489 0.8783 1.0000\n As As3 1.0000 0.2500 0.7511 0.3783 1.0000\n As As4 1.0000 0.7500 0.2489 0.6217 1.0000\n Rh Rh1 1.0000 0.7500 0.1430 0.9357 1.0000\n Rh Rh2 1.0000 0.2500 0.8570 0.0643 1.0000\n Rh Rh3 1.0000 0.2500 0.3570 0.4357 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Zr3V3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6639\n_cell_length_b 8.6639\n_cell_length_c 8.6639\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3V3C\n_chemical_formula_sum 'Zr12 V12 C4'\n_cell_volume 459.8555\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.1910 0.8090 0.1910 1\n Zr Zr1 1 0.4410 0.0590 0.0590 1\n Zr Zr2 1 0.0590 0.4410 0.4410 1\n Zr Zr3 1 0.4410 0.0590 0.4410 1\n Zr Zr4 1 0.0590 0.0590 0.4410 1\n Zr Zr5 1 0.4410 0.4410 0.0590 1\n Zr Zr6 1 0.1910 0.1910 0.8090 1\n Zr Zr7 1 0.8090 0.1910 0.1910 1\n Zr Zr8 1 0.1910 0.8090 0.8090 1\n Zr Zr9 1 0.8090 0.8090 0.1910 1\n Zr Zr10 1 0.0590 0.4410 0.0590 1\n Zr Zr11 1 0.8090 0.1910 0.8090 1\n V V12 1 0.6250 0.6250 0.6250 1\n V V13 1 0.1250 0.6250 0.6250 1\n V V14 1 0.6250 0.1250 0.6250 1\n V V15 1 0.6250 0.6250 0.1250 1\n V V16 1 0.8261 0.8261 0.8261 1\n V V17 1 0.7284 0.4239 0.4239 1\n V V18 1 0.4239 0.7284 0.4239 1\n V V19 1 0.4239 0.4239 0.7284 1\n V V20 1 0.8261 0.5216 0.8261 1\n V V21 1 0.8261 0.8261 0.5216 1\n V V22 1 0.5216 0.8261 0.8261 1\n V V23 1 0.4239 0.4239 0.4239 1\n C C24 1 0.1250 0.1250 0.1250 1\n C C25 1 0.6250 0.1250 0.1250 1\n C C26 1 0.1250 0.6250 0.1250 1\n C C27 1 0.1250 0.1250 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural Zr12V11C4\n_chemical_formula_sum \"Zr12 V11 C4\"\n_cell_length_a 8.6639\n_cell_length_b 8.6639\n_cell_length_c 8.6639\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1.0000 0.1910 0.8090 0.1910 1.0000\n Zr Zr2 1.0000 0.4410 0.0590 0.0590 1.0000\n Zr Zr3 1.0000 0.0590 0.4410 0.4410 1.0000\n Zr Zr4 1.0000 0.4410 0.0590 0.4410 1.0000\n Zr Zr5 1.0000 0.0590 0.0590 0.4410 1.0000\n Zr Zr6 1.0000 0.4410 0.4410 0.0590 1.0000\n Zr Zr7 1.0000 0.1910 0.1910 0.8090 1.0000\n Zr Zr8 1.0000 0.8090 0.1910 0.1910 1.0000\n Zr Zr9 1.0000 0.1910 0.8090 0.8090 1.0000\n Zr Zr10 1.0000 0.8090 0.8090 0.1910 1.0000\n Zr Zr11 1.0000 0.0590 0.4410 0.0590 1.0000\n Zr Zr12 1.0000 0.8090 0.1910 0.8090 1.0000\n V V1 1.0000 0.6250 0.6250 0.6250 1.0000\n V V2 1.0000 0.1250 0.6250 0.6250 1.0000\n V V3 1.0000 0.6250 0.1250 0.6250 1.0000\n V V4 1.0000 0.6250 0.6250 0.1250 1.0000\n V V5 1.0000 0.8261 0.8261 0.8261 1.0000\n V V6 1.0000 0.7284 0.4239 0.4239 1.0000\n V V7 1.0000 0.4239 0.7284 0.4239 1.0000\n V V8 1.0000 0.4239 0.4239 0.7284 1.0000\n V V9 1.0000 0.8261 0.5216 0.8261 1.0000\n V V10 1.0000 0.8261 0.8261 0.5216 1.0000\n V V11 1.0000 0.4239 0.4239 0.4239 1.0000\n C C1 1.0000 0.1250 0.1250 0.1250 1.0000\n C C2 1.0000 0.6250 0.1250 0.1250 1.0000\n C C3 1.0000 0.1250 0.6250 0.1250 1.0000\n C C4 1.0000 0.1250 0.1250 0.6250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4943\n_cell_length_b 5.4943\n_cell_length_c 5.4943\n_cell_angle_alpha 60.0001\n_cell_angle_beta 89.9994\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr2 Co2 O6'\n_cell_volume 117.2806\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.5000 0.7500 1\n Sr Sr1 1 0.2500 0.5000 0.2500 1\n Co Co2 1 0.5000 0.0000 0.5000 1\n Co Co3 1 0.0000 0.0000 0.0000 1\n O O4 1 0.2500 0.0000 0.2500 1\n O O5 1 0.7500 0.0000 0.7500 1\n O O6 1 0.2500 0.5000 0.7500 1\n O O7 1 0.7500 0.5000 0.2500 1\n O O8 1 0.2500 0.0000 0.7500 1\n O O9 1 0.7500 0.0000 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2CoO6\n_chemical_formula_sum \"Sr2 Co1 O6\"\n_cell_length_a 5.4943\n_cell_length_b 5.4943\n_cell_length_c 5.4943\n_cell_angle_alpha 60.0001\n_cell_angle_beta 89.9994\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.5000 0.7500 1.0000\n Sr Sr2 1.0000 0.2500 0.5000 0.2500 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.2500 0.0000 0.2500 1.0000\n O O2 1.0000 0.7500 0.0000 0.7500 1.0000\n O O3 1.0000 0.2500 0.5000 0.7500 1.0000\n O O4 1.0000 0.7500 0.5000 0.2500 1.0000\n O O5 1.0000 0.2500 1.0000 0.7500 1.0000\n O O6 1.0000 0.7500 0.0000 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrSm2Nb2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9574\n_cell_length_b 12.9574\n_cell_length_c 5.6632\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 155.0144\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSm2Nb2O9\n_chemical_formula_sum 'Sr2 Sm4 Nb4 O18'\n_cell_volume 401.6176\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2478 0.2478 0.8753 1\n Sr Sr1 1 0.7522 0.7522 0.3753 1\n Sm Sm2 1 0.9892 0.5795 0.5138 1\n Sm Sm3 1 0.0108 0.4205 0.0138 1\n Sm Sm4 1 0.4205 0.0108 0.0138 1\n Sm Sm5 1 0.5795 0.9892 0.5138 1\n Nb Nb6 1 0.1624 0.3302 0.3903 1\n Nb Nb7 1 0.8376 0.6698 0.8903 1\n Nb Nb8 1 0.6698 0.8376 0.8903 1\n Nb Nb9 1 0.3302 0.1624 0.3903 1\n O O10 1 0.3110 0.3110 0.4166 1\n O O11 1 0.6890 0.6890 0.9166 1\n O O12 1 0.9849 0.2945 0.3873 1\n O O13 1 0.0151 0.7055 0.8873 1\n O O14 1 0.7055 0.0151 0.8873 1\n O O15 1 0.2945 0.9849 0.3873 1\n O O16 1 0.2547 0.7370 0.7555 1\n O O17 1 0.7453 0.2630 0.2555 1\n O O18 1 0.2630 0.7453 0.2555 1\n O O19 1 0.7370 0.2547 0.7555 1\n O O20 1 0.9141 0.0425 0.6367 1\n O O21 1 0.0859 0.9575 0.1367 1\n O O22 1 0.9575 0.0859 0.1367 1\n O O23 1 0.0425 0.9141 0.6367 1\n O O24 1 0.5652 0.3841 0.6853 1\n O O25 1 0.4348 0.6159 0.1853 1\n O O26 1 0.6159 0.4348 0.1853 1\n O O27 1 0.3841 0.5652 0.6853 1\n", + "output": "data_image0\n_chemical_formula_structural Sr2Sm3Nb4O18\n_chemical_formula_sum \"Sr2 Sm3 Nb4 O18\"\n_cell_length_a 12.9574\n_cell_length_b 12.9574\n_cell_length_c 5.6632\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 155.0144\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2478 0.2478 0.8753 1.0000\n Sr Sr2 1.0000 0.7522 0.7522 0.3753 1.0000\n Sm Sm1 1.0000 0.9892 0.5795 0.5138 1.0000\n Sm Sm2 1.0000 0.4205 0.0108 0.0138 1.0000\n Sm Sm3 1.0000 0.5795 0.9892 0.5138 1.0000\n Nb Nb1 1.0000 0.1624 0.3302 0.3903 1.0000\n Nb Nb2 1.0000 0.8376 0.6698 0.8903 1.0000\n Nb Nb3 1.0000 0.6698 0.8376 0.8903 1.0000\n Nb Nb4 1.0000 0.3302 0.1624 0.3903 1.0000\n O O1 1.0000 0.3110 0.3110 0.4166 1.0000\n O O2 1.0000 0.6890 0.6890 0.9166 1.0000\n O O3 1.0000 0.9849 0.2945 0.3873 1.0000\n O O4 1.0000 0.0151 0.7055 0.8873 1.0000\n O O5 1.0000 0.7055 0.0151 0.8873 1.0000\n O O6 1.0000 0.2945 0.9849 0.3873 1.0000\n O O7 1.0000 0.2547 0.7370 0.7555 1.0000\n O O8 1.0000 0.7453 0.2630 0.2555 1.0000\n O O9 1.0000 0.2630 0.7453 0.2555 1.0000\n O O10 1.0000 0.7370 0.2547 0.7555 1.0000\n O O11 1.0000 0.9141 0.0425 0.6367 1.0000\n O O12 1.0000 0.0859 0.9575 0.1367 1.0000\n O O13 1.0000 0.9575 0.0859 0.1367 1.0000\n O O14 1.0000 0.0425 0.9141 0.6367 1.0000\n O O15 1.0000 0.5652 0.3841 0.6853 1.0000\n O O16 1.0000 0.4348 0.6159 0.1853 1.0000\n O O17 1.0000 0.6159 0.4348 0.1853 1.0000\n O O18 1.0000 0.3841 0.5652 0.6853 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2Co9O14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1335\n_cell_length_b 10.1335\n_cell_length_c 10.1335\n_cell_angle_alpha 32.6111\n_cell_angle_beta 32.6111\n_cell_angle_gamma 32.6111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Co9O14\n_chemical_formula_sum 'Ba2 Co9 O14'\n_cell_volume 268.7962\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.8839 0.8839 0.8839 1\n Ba Ba1 1 0.1161 0.1161 0.1161 1\n Co Co2 1 0.2322 0.2322 0.2322 1\n Co Co3 1 0.7678 0.7678 0.7678 1\n Co Co4 1 0.5872 0.5872 0.5872 1\n Co Co5 1 0.4128 0.4128 0.4128 1\n Co Co6 1 0.5000 0.5000 0.5000 1\n Co Co7 1 -0.0000 0.5000 0.5000 1\n Co Co8 1 0.5000 -0.0000 0.5000 1\n Co Co9 1 0.5000 0.5000 -0.0000 1\n Co Co10 1 -0.0000 -0.0000 -0.0000 1\n O O11 1 0.3952 0.8425 0.3952 1\n O O12 1 0.3952 0.3952 0.8425 1\n O O13 1 0.8425 0.3952 0.3952 1\n O O14 1 0.6048 0.6048 0.1575 1\n O O15 1 0.1575 0.6048 0.6048 1\n O O16 1 0.6048 0.1575 0.6048 1\n O O17 1 0.2990 0.2990 0.2990 1\n O O18 1 0.7010 0.7010 0.7010 1\n O O19 1 0.7832 0.7832 0.3222 1\n O O20 1 0.3222 0.7832 0.7832 1\n O O21 1 0.7832 0.3222 0.7832 1\n O O22 1 0.6778 0.2168 0.2168 1\n O O23 1 0.2168 0.2168 0.6778 1\n O O24 1 0.2168 0.6778 0.2168 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2Co9O13\n_chemical_formula_sum \"Ba2 Co9 O13\"\n_cell_length_a 10.1335\n_cell_length_b 10.1335\n_cell_length_c 10.1335\n_cell_angle_alpha 32.6111\n_cell_angle_beta 32.6111\n_cell_angle_gamma 32.6111\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.8839 0.8839 0.8839 1.0000\n Ba Ba2 1.0000 0.1161 0.1161 0.1161 1.0000\n Co Co1 1.0000 0.2322 0.2322 0.2322 1.0000\n Co Co2 1.0000 0.7678 0.7678 0.7678 1.0000\n Co Co3 1.0000 0.5872 0.5872 0.5872 1.0000\n Co Co4 1.0000 0.4128 0.4128 0.4128 1.0000\n Co Co5 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co6 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co7 1.0000 0.5000 0.0000 0.5000 1.0000\n Co Co8 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co9 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3952 0.8425 0.3952 1.0000\n O O2 1.0000 0.3952 0.3952 0.8425 1.0000\n O O3 1.0000 0.8425 0.3952 0.3952 1.0000\n O O4 1.0000 0.6048 0.6048 0.1575 1.0000\n O O5 1.0000 0.1575 0.6048 0.6048 1.0000\n O O6 1.0000 0.6048 0.1575 0.6048 1.0000\n O O7 1.0000 0.2990 0.2990 0.2990 1.0000\n O O8 1.0000 0.7010 0.7010 0.7010 1.0000\n O O9 1.0000 0.3222 0.7832 0.7832 1.0000\n O O10 1.0000 0.7832 0.3222 0.7832 1.0000\n O O11 1.0000 0.6778 0.2168 0.2168 1.0000\n O O12 1.0000 0.2168 0.2168 0.6778 1.0000\n O O13 1.0000 0.2168 0.6778 0.2168 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cd4GeS6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2793\n_cell_length_b 7.2793\n_cell_length_c 12.6663\n_cell_angle_alpha 72.6186\n_cell_angle_beta 72.6186\n_cell_angle_gamma 59.8202\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd4GeS6\n_chemical_formula_sum 'Cd8 Ge2 S12'\n_cell_volume 544.6409\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.2687 0.6713 0.2998 1\n Cd Cd1 1 0.6713 0.2687 0.7998 1\n Cd Cd2 1 0.7569 0.9127 0.1444 1\n Cd Cd3 1 0.9127 0.7569 0.6444 1\n Cd Cd4 1 0.5441 0.7660 0.9525 1\n Cd Cd5 1 0.7660 0.5441 0.4525 1\n Cd Cd6 1 0.0727 0.2860 0.1427 1\n Cd Cd7 1 0.2860 0.0727 0.6427 1\n Ge Ge8 1 0.1315 0.6771 0.8900 1\n Ge Ge9 1 0.6771 0.1315 0.3900 1\n S S10 1 0.7091 0.2460 0.2048 1\n S S11 1 0.2460 0.7091 0.7048 1\n S S12 1 0.5608 0.0102 0.7588 1\n S S13 1 0.0102 0.5608 0.2588 1\n S S14 1 0.9976 0.9542 0.4408 1\n S S15 1 0.9542 0.9976 0.9408 1\n S S16 1 0.9542 0.4808 0.9470 1\n S S17 1 0.4808 0.9542 0.4470 1\n S S18 1 0.4305 0.4743 0.9659 1\n S S19 1 0.4743 0.4305 0.4659 1\n S S20 1 0.4039 0.9136 0.1374 1\n S S21 1 0.9136 0.4039 0.6374 1\n", + "output": "data_image0\n_chemical_formula_structural Cd7Ge2S12\n_chemical_formula_sum \"Cd7 Ge2 S12\"\n_cell_length_a 7.2793\n_cell_length_b 7.2793\n_cell_length_c 12.6663\n_cell_angle_alpha 72.6186\n_cell_angle_beta 72.6186\n_cell_angle_gamma 59.8202\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1.0000 0.2687 0.6713 0.2998 1.0000\n Cd Cd2 1.0000 0.6713 0.2687 0.7998 1.0000\n Cd Cd3 1.0000 0.7569 0.9127 0.1444 1.0000\n Cd Cd4 1.0000 0.5441 0.7660 0.9525 1.0000\n Cd Cd5 1.0000 0.7660 0.5441 0.4525 1.0000\n Cd Cd6 1.0000 0.0727 0.2860 0.1427 1.0000\n Cd Cd7 1.0000 0.2860 0.0727 0.6427 1.0000\n Ge Ge1 1.0000 0.1315 0.6771 0.8900 1.0000\n Ge Ge2 1.0000 0.6771 0.1315 0.3900 1.0000\n S S1 1.0000 0.7091 0.2460 0.2048 1.0000\n S S2 1.0000 0.2460 0.7091 0.7048 1.0000\n S S3 1.0000 0.5608 0.0102 0.7588 1.0000\n S S4 1.0000 0.0102 0.5608 0.2588 1.0000\n S S5 1.0000 0.9976 0.9542 0.4408 1.0000\n S S6 1.0000 0.9542 0.9976 0.9408 1.0000\n S S7 1.0000 0.9542 0.4808 0.9470 1.0000\n S S8 1.0000 0.4808 0.9542 0.4470 1.0000\n S S9 1.0000 0.4305 0.4743 0.9659 1.0000\n S S10 1.0000 0.4743 0.4305 0.4659 1.0000\n S S11 1.0000 0.4039 0.9136 0.1374 1.0000\n S S12 1.0000 0.9136 0.4039 0.6374 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tb2TiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2768\n_cell_length_b 7.3803\n_cell_length_c 18.2583\n_cell_angle_alpha 87.9153\n_cell_angle_beta 88.1231\n_cell_angle_gamma 62.5030\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2TiO5\n_chemical_formula_sum 'Tb16 Ti8 O40'\n_cell_volume 869.0711\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0228 0.4496 0.9961 1\n Tb Tb1 1 0.4987 0.9768 0.0127 1\n Tb Tb2 1 0.2980 0.2932 0.1757 1\n Tb Tb3 1 0.6651 0.1609 0.3304 1\n Tb Tb4 1 0.9955 0.5006 0.4792 1\n Tb Tb5 1 0.5370 0.4488 0.0006 1\n Tb Tb6 1 0.1966 0.7051 0.3241 1\n Tb Tb7 1 0.4896 0.5140 0.4902 1\n Tb Tb8 1 0.8130 0.8005 0.1778 1\n Tb Tb9 1 0.0253 0.9643 0.4970 1\n Tb Tb10 1 0.3411 0.8560 0.6625 1\n Tb Tb11 1 0.6504 0.1703 0.8356 1\n Tb Tb12 1 0.8444 0.3356 0.6637 1\n Tb Tb13 1 0.1506 0.1629 0.8258 1\n Tb Tb14 1 0.6678 0.6374 0.8366 1\n Tb Tb15 1 0.1754 0.6534 0.8146 1\n Ti Ti16 1 0.9532 0.9939 0.9905 1\n Ti Ti17 1 0.3385 0.7681 0.1369 1\n Ti Ti18 1 0.5586 0.9553 0.5156 1\n Ti Ti19 1 0.8250 0.3478 0.1798 1\n Ti Ti20 1 0.6616 0.6678 0.3394 1\n Ti Ti21 1 0.1639 0.1730 0.3491 1\n Ti Ti22 1 0.3110 0.3310 0.6579 1\n Ti Ti23 1 0.8636 0.8188 0.6656 1\n O O24 1 0.2504 0.8290 0.0429 1\n O O25 1 0.7033 0.5682 0.2398 1\n O O26 1 0.4635 0.9453 0.1424 1\n O O27 1 0.0653 0.1855 0.2285 1\n O O28 1 0.8726 0.8343 0.0499 1\n O O29 1 0.3221 0.2989 0.3028 1\n O O30 1 0.9346 0.4264 0.3643 1\n O O31 1 0.9639 0.4784 0.1281 1\n O O32 1 0.0861 0.3959 0.5911 1\n O O33 1 0.6907 0.1661 0.2027 1\n O O34 1 0.3320 0.3280 0.0544 1\n O O35 1 0.8138 0.8162 0.3065 1\n O O36 1 0.5497 0.5254 0.1198 1\n O O37 1 0.1759 0.6514 0.4493 1\n O O38 1 0.8335 0.8002 0.5460 1\n O O39 1 0.5296 0.4910 0.3639 1\n O O40 1 0.1676 0.6978 0.1995 1\n O O41 1 0.9479 0.0190 0.6214 1\n O O42 1 0.8140 0.3249 0.7860 1\n O O43 1 0.6276 0.1458 0.4656 1\n O O44 1 0.0204 0.9447 0.8901 1\n O O45 1 0.3901 0.8816 0.3237 1\n O O46 1 0.8846 0.2450 0.0323 1\n O O47 1 0.9985 0.0233 0.3705 1\n O O48 1 0.3532 0.8286 0.5395 1\n O O49 1 0.2210 0.1600 0.4495 1\n O O50 1 0.5110 0.4143 0.6125 1\n O O51 1 0.4646 0.4946 0.8806 1\n O O52 1 0.1685 0.1715 0.7014 1\n O O53 1 0.6661 0.6672 0.9599 1\n O O54 1 0.3584 0.8328 0.7862 1\n O O55 1 0.0071 0.5039 0.8686 1\n O O56 1 0.1402 0.6435 0.6866 1\n O O57 1 0.6582 0.6999 0.4486 1\n O O58 1 0.7030 0.6746 0.6752 1\n O O59 1 0.8044 0.8925 0.7636 1\n O O60 1 0.2573 0.1459 0.9369 1\n O O61 1 0.4889 0.0591 0.6107 1\n O O62 1 0.6678 0.1284 0.9559 1\n O O63 1 0.3790 0.3093 0.7620 1\n", + "output": "data_image0\n_chemical_formula_structural Tb16Ti8O39\n_chemical_formula_sum \"Tb16 Ti8 O39\"\n_cell_length_a 7.2768\n_cell_length_b 7.3803\n_cell_length_c 18.2583\n_cell_angle_alpha 87.9153\n_cell_angle_beta 88.1231\n_cell_angle_gamma 62.5030\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.0228 0.4496 0.9961 1.0000\n Tb Tb2 1.0000 0.4987 0.9768 0.0127 1.0000\n Tb Tb3 1.0000 0.2980 0.2932 0.1757 1.0000\n Tb Tb4 1.0000 0.6651 0.1609 0.3304 1.0000\n Tb Tb5 1.0000 0.9955 0.5006 0.4792 1.0000\n Tb Tb6 1.0000 0.5370 0.4488 0.0006 1.0000\n Tb Tb7 1.0000 0.1966 0.7051 0.3241 1.0000\n Tb Tb8 1.0000 0.4896 0.5140 0.4902 1.0000\n Tb Tb9 1.0000 0.8130 0.8005 0.1778 1.0000\n Tb Tb10 1.0000 0.0253 0.9643 0.4970 1.0000\n Tb Tb11 1.0000 0.3411 0.8560 0.6625 1.0000\n Tb Tb12 1.0000 0.6504 0.1703 0.8356 1.0000\n Tb Tb13 1.0000 0.8444 0.3356 0.6637 1.0000\n Tb Tb14 1.0000 0.1506 0.1629 0.8258 1.0000\n Tb Tb15 1.0000 0.6678 0.6374 0.8366 1.0000\n Tb Tb16 1.0000 0.1754 0.6534 0.8146 1.0000\n Ti Ti1 1.0000 0.9532 0.9939 0.9905 1.0000\n Ti Ti2 1.0000 0.3385 0.7681 0.1369 1.0000\n Ti Ti3 1.0000 0.5586 0.9553 0.5156 1.0000\n Ti Ti4 1.0000 0.8250 0.3478 0.1798 1.0000\n Ti Ti5 1.0000 0.6616 0.6678 0.3394 1.0000\n Ti Ti6 1.0000 0.1639 0.1730 0.3491 1.0000\n Ti Ti7 1.0000 0.3110 0.3310 0.6579 1.0000\n Ti Ti8 1.0000 0.8636 0.8188 0.6656 1.0000\n O O1 1.0000 0.7033 0.5682 0.2398 1.0000\n O O2 1.0000 0.4635 0.9453 0.1424 1.0000\n O O3 1.0000 0.0653 0.1855 0.2285 1.0000\n O O4 1.0000 0.8726 0.8343 0.0499 1.0000\n O O5 1.0000 0.3221 0.2989 0.3028 1.0000\n O O6 1.0000 0.9346 0.4264 0.3643 1.0000\n O O7 1.0000 0.9639 0.4784 0.1281 1.0000\n O O8 1.0000 0.0861 0.3959 0.5911 1.0000\n O O9 1.0000 0.6907 0.1661 0.2027 1.0000\n O O10 1.0000 0.3320 0.3280 0.0544 1.0000\n O O11 1.0000 0.8138 0.8162 0.3065 1.0000\n O O12 1.0000 0.5497 0.5254 0.1198 1.0000\n O O13 1.0000 0.1759 0.6514 0.4493 1.0000\n O O14 1.0000 0.8335 0.8002 0.5460 1.0000\n O O15 1.0000 0.5296 0.4910 0.3639 1.0000\n O O16 1.0000 0.1676 0.6978 0.1995 1.0000\n O O17 1.0000 0.9479 0.0190 0.6214 1.0000\n O O18 1.0000 0.8140 0.3249 0.7860 1.0000\n O O19 1.0000 0.6276 0.1458 0.4656 1.0000\n O O20 1.0000 0.0204 0.9447 0.8901 1.0000\n O O21 1.0000 0.3901 0.8816 0.3237 1.0000\n O O22 1.0000 0.8846 0.2450 0.0323 1.0000\n O O23 1.0000 0.9985 0.0233 0.3705 1.0000\n O O24 1.0000 0.3532 0.8286 0.5395 1.0000\n O O25 1.0000 0.2210 0.1600 0.4495 1.0000\n O O26 1.0000 0.5110 0.4143 0.6125 1.0000\n O O27 1.0000 0.4646 0.4946 0.8806 1.0000\n O O28 1.0000 0.1685 0.1715 0.7014 1.0000\n O O29 1.0000 0.6661 0.6672 0.9599 1.0000\n O O30 1.0000 0.3584 0.8328 0.7862 1.0000\n O O31 1.0000 0.0071 0.5039 0.8686 1.0000\n O O32 1.0000 0.1402 0.6435 0.6866 1.0000\n O O33 1.0000 0.6582 0.6999 0.4486 1.0000\n O O34 1.0000 0.7030 0.6746 0.6752 1.0000\n O O35 1.0000 0.8044 0.8925 0.7636 1.0000\n O O36 1.0000 0.2573 0.1459 0.9369 1.0000\n O O37 1.0000 0.4889 0.0591 0.6107 1.0000\n O O38 1.0000 0.6678 0.1284 0.9559 1.0000\n O O39 1.0000 0.3790 0.3093 0.7620 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 49 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ta2CuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5734\n_cell_length_b 7.6051\n_cell_length_c 15.1942\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2CuO6\n_chemical_formula_sum 'Ta16 Cu8 O48'\n_cell_volume 875.1354\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.2511 0.2558 0.3745 1\n Ta Ta1 1 0.2511 0.2558 0.6255 1\n Ta Ta2 1 0.2555 0.2488 0.8763 1\n Ta Ta3 1 0.7489 0.2558 0.6255 1\n Ta Ta4 1 0.7445 0.2488 0.1237 1\n Ta Ta5 1 0.2555 0.2488 0.1237 1\n Ta Ta6 1 0.7489 0.2558 0.3745 1\n Ta Ta7 1 0.7445 0.2488 0.8763 1\n Ta Ta8 1 0.2511 0.7442 0.6255 1\n Ta Ta9 1 0.2555 0.7512 0.1237 1\n Ta Ta10 1 0.7489 0.7442 0.3745 1\n Ta Ta11 1 0.7489 0.7442 0.6255 1\n Ta Ta12 1 0.2511 0.7442 0.3745 1\n Ta Ta13 1 0.7445 0.7512 0.8763 1\n Ta Ta14 1 0.7445 0.7512 0.1237 1\n Ta Ta15 1 0.2555 0.7512 0.8763 1\n Cu Cu16 1 0.0000 0.0000 0.5000 1\n Cu Cu17 1 0.5000 0.0000 0.2520 1\n Cu Cu18 1 0.5000 0.0000 0.5000 1\n Cu Cu19 1 0.5000 0.0000 0.7480 1\n Cu Cu20 1 0.0000 0.0000 0.0000 1\n Cu Cu21 1 0.0000 0.5000 0.2488 1\n Cu Cu22 1 0.0000 0.5000 0.7512 1\n Cu Cu23 1 0.0000 0.5000 0.0000 1\n O O24 1 0.6950 0.0000 0.3387 1\n O O25 1 0.6950 0.0000 0.6613 1\n O O26 1 0.6909 0.0000 0.8401 1\n O O27 1 0.3091 0.0000 0.8401 1\n O O28 1 0.6909 0.0000 0.1599 1\n O O29 1 0.0000 0.1814 0.5940 1\n O O30 1 0.0000 0.1814 0.4060 1\n O O31 1 0.0000 0.1780 0.0963 1\n O O32 1 0.0000 0.1780 0.9037 1\n O O33 1 0.6865 0.1851 0.5000 1\n O O34 1 0.3135 0.1851 0.5000 1\n O O35 1 0.7005 0.2049 0.0000 1\n O O36 1 0.2995 0.2049 0.0000 1\n O O37 1 0.8193 0.3102 0.2494 1\n O O38 1 0.8193 0.3102 0.7506 1\n O O39 1 0.1807 0.3102 0.2494 1\n O O40 1 0.1807 0.3102 0.7506 1\n O O41 1 0.5000 0.2968 0.3524 1\n O O42 1 0.5000 0.3070 0.8530 1\n O O43 1 0.5000 0.2968 0.6476 1\n O O44 1 0.5000 0.3070 0.1470 1\n O O45 1 0.7938 0.5000 0.4031 1\n O O46 1 0.8153 0.5000 0.9068 1\n O O47 1 0.7938 0.5000 0.5969 1\n O O48 1 0.2062 0.5000 0.4031 1\n O O49 1 0.2062 0.5000 0.5969 1\n O O50 1 0.8153 0.5000 0.0932 1\n O O51 1 0.1847 0.5000 0.9068 1\n O O52 1 0.1847 0.5000 0.0932 1\n O O53 1 0.5000 0.7032 0.3524 1\n O O54 1 0.5000 0.7032 0.6476 1\n O O55 1 0.5000 0.6930 0.8530 1\n O O56 1 0.5000 0.6930 0.1470 1\n O O57 1 0.8193 0.6898 0.2494 1\n O O58 1 0.1807 0.6898 0.2494 1\n O O59 1 0.8193 0.6898 0.7506 1\n O O60 1 0.1807 0.6898 0.7506 1\n O O61 1 0.6865 0.8149 0.5000 1\n O O62 1 0.3135 0.8149 0.5000 1\n O O63 1 0.7005 0.7951 0.0000 1\n O O64 1 0.2995 0.7951 0.0000 1\n O O65 1 0.0000 0.8186 0.4060 1\n O O66 1 0.0000 0.8186 0.5940 1\n O O67 1 0.0000 0.8220 0.0963 1\n O O68 1 0.0000 0.8220 0.9037 1\n O O69 1 0.3050 0.0000 0.3387 1\n O O70 1 0.3050 0.0000 0.6613 1\n O O71 1 0.3091 0.0000 0.1599 1\n", + "output": "data_image0\n_chemical_formula_structural Ta16Cu8O47\n_chemical_formula_sum \"Ta16 Cu8 O47\"\n_cell_length_a 7.5734\n_cell_length_b 7.6051\n_cell_length_c 15.1942\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.2511 0.2558 0.3745 1.0000\n Ta Ta2 1.0000 0.2511 0.2558 0.6255 1.0000\n Ta Ta3 1.0000 0.2555 0.2488 0.8763 1.0000\n Ta Ta4 1.0000 0.7489 0.2558 0.6255 1.0000\n Ta Ta5 1.0000 0.7445 0.2488 0.1237 1.0000\n Ta Ta6 1.0000 0.2555 0.2488 0.1237 1.0000\n Ta Ta7 1.0000 0.7489 0.2558 0.3745 1.0000\n Ta Ta8 1.0000 0.7445 0.2488 0.8763 1.0000\n Ta Ta9 1.0000 0.2511 0.7442 0.6255 1.0000\n Ta Ta10 1.0000 0.2555 0.7512 0.1237 1.0000\n Ta Ta11 1.0000 0.7489 0.7442 0.3745 1.0000\n Ta Ta12 1.0000 0.7489 0.7442 0.6255 1.0000\n Ta Ta13 1.0000 0.2511 0.7442 0.3745 1.0000\n Ta Ta14 1.0000 0.7445 0.7512 0.8763 1.0000\n Ta Ta15 1.0000 0.7445 0.7512 0.1237 1.0000\n Ta Ta16 1.0000 0.2555 0.7512 0.8763 1.0000\n Cu Cu1 1.0000 0.0000 0.0000 0.5000 1.0000\n Cu Cu2 1.0000 0.5000 0.0000 0.2520 1.0000\n Cu Cu3 1.0000 0.5000 0.0000 0.5000 1.0000\n Cu Cu4 1.0000 0.5000 0.0000 0.7480 1.0000\n Cu Cu5 1.0000 0.0000 0.0000 0.0000 1.0000\n Cu Cu6 1.0000 0.0000 0.5000 0.2488 1.0000\n Cu Cu7 1.0000 0.0000 0.5000 0.7512 1.0000\n Cu Cu8 1.0000 0.0000 0.5000 0.0000 1.0000\n O O1 1.0000 0.6950 0.0000 0.3387 1.0000\n O O2 1.0000 0.6950 0.0000 0.6613 1.0000\n O O3 1.0000 0.6909 0.0000 0.8401 1.0000\n O O4 1.0000 0.3091 0.0000 0.8401 1.0000\n O O5 1.0000 0.6909 0.0000 0.1599 1.0000\n O O6 1.0000 0.0000 0.1814 0.5940 1.0000\n O O7 1.0000 0.0000 0.1814 0.4060 1.0000\n O O8 1.0000 0.0000 0.1780 0.0963 1.0000\n O O9 1.0000 0.0000 0.1780 0.9037 1.0000\n O O10 1.0000 0.6865 0.1851 0.5000 1.0000\n O O11 1.0000 0.3135 0.1851 0.5000 1.0000\n O O12 1.0000 0.7005 0.2049 0.0000 1.0000\n O O13 1.0000 0.2995 0.2049 0.0000 1.0000\n O O14 1.0000 0.8193 0.3102 0.2494 1.0000\n O O15 1.0000 0.8193 0.3102 0.7506 1.0000\n O O16 1.0000 0.1807 0.3102 0.2494 1.0000\n O O17 1.0000 0.1807 0.3102 0.7506 1.0000\n O O18 1.0000 0.5000 0.2968 0.3524 1.0000\n O O19 1.0000 0.5000 0.3070 0.8530 1.0000\n O O20 1.0000 0.5000 0.2968 0.6476 1.0000\n O O21 1.0000 0.5000 0.3070 0.1470 1.0000\n O O22 1.0000 0.7938 0.5000 0.4031 1.0000\n O O23 1.0000 0.8153 0.5000 0.9068 1.0000\n O O24 1.0000 0.7938 0.5000 0.5969 1.0000\n O O25 1.0000 0.2062 0.5000 0.4031 1.0000\n O O26 1.0000 0.8153 0.5000 0.0932 1.0000\n O O27 1.0000 0.1847 0.5000 0.9068 1.0000\n O O28 1.0000 0.1847 0.5000 0.0932 1.0000\n O O29 1.0000 0.5000 0.7032 0.3524 1.0000\n O O30 1.0000 0.5000 0.7032 0.6476 1.0000\n O O31 1.0000 0.5000 0.6930 0.8530 1.0000\n O O32 1.0000 0.5000 0.6930 0.1470 1.0000\n O O33 1.0000 0.8193 0.6898 0.2494 1.0000\n O O34 1.0000 0.1807 0.6898 0.2494 1.0000\n O O35 1.0000 0.8193 0.6898 0.7506 1.0000\n O O36 1.0000 0.1807 0.6898 0.7506 1.0000\n O O37 1.0000 0.6865 0.8149 0.5000 1.0000\n O O38 1.0000 0.3135 0.8149 0.5000 1.0000\n O O39 1.0000 0.7005 0.7951 0.0000 1.0000\n O O40 1.0000 0.2995 0.7951 0.0000 1.0000\n O O41 1.0000 0.0000 0.8186 0.4060 1.0000\n O O42 1.0000 0.0000 0.8186 0.5940 1.0000\n O O43 1.0000 0.0000 0.8220 0.0963 1.0000\n O O44 1.0000 0.0000 0.8220 0.9037 1.0000\n O O45 1.0000 0.3050 0.0000 0.3387 1.0000\n O O46 1.0000 0.3050 0.0000 0.6613 1.0000\n O O47 1.0000 0.3091 0.0000 0.1599 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 33 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrTb2Fe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5922\n_cell_length_b 5.5922\n_cell_length_c 19.6083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTb2Fe2O7\n_chemical_formula_sum 'Sr4 Tb8 Fe8 O28'\n_cell_volume 613.2004\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.2593 0.2593 0.0000 1\n Sr Sr1 1 0.2407 0.7593 0.5000 1\n Sr Sr2 1 0.7593 0.2407 0.5000 1\n Sr Sr3 1 0.7407 0.7407 0.0000 1\n Tb Tb4 1 0.2772 0.2772 0.1834 1\n Tb Tb5 1 0.2228 0.7772 0.6834 1\n Tb Tb6 1 0.7772 0.2228 0.6834 1\n Tb Tb7 1 0.7772 0.2228 0.3166 1\n Tb Tb8 1 0.2228 0.7772 0.3166 1\n Tb Tb9 1 0.7228 0.7228 0.1834 1\n Tb Tb10 1 0.2772 0.2772 0.8166 1\n Tb Tb11 1 0.7228 0.7228 0.8166 1\n Fe Fe12 1 0.2583 0.2583 0.3991 1\n Fe Fe13 1 0.2417 0.7583 0.8991 1\n Fe Fe14 1 0.7583 0.2417 0.8991 1\n Fe Fe15 1 0.7583 0.2417 0.1009 1\n Fe Fe16 1 0.2417 0.7583 0.1009 1\n Fe Fe17 1 0.7417 0.7417 0.3991 1\n Fe Fe18 1 0.2583 0.2583 0.6009 1\n Fe Fe19 1 0.7417 0.7417 0.6009 1\n O O20 1 0.7049 0.7049 0.5000 1\n O O21 1 0.7951 0.2049 0.0000 1\n O O22 1 0.2049 0.7951 0.0000 1\n O O23 1 0.2951 0.2951 0.5000 1\n O O24 1 0.1856 0.1856 0.2896 1\n O O25 1 0.3144 0.6856 0.7896 1\n O O26 1 0.6856 0.3144 0.7896 1\n O O27 1 0.6856 0.3144 0.2104 1\n O O28 1 0.3144 0.6856 0.2104 1\n O O29 1 0.8144 0.8144 0.2896 1\n O O30 1 0.1856 0.1856 0.7104 1\n O O31 1 0.8144 0.8144 0.7104 1\n O O32 1 0.0000 0.5000 0.1125 1\n O O33 1 0.0000 0.5000 0.6125 1\n O O34 1 0.5000 0.0000 0.3875 1\n O O35 1 0.5000 0.0000 0.8875 1\n O O36 1 0.0000 0.5000 0.8875 1\n O O37 1 0.0000 0.5000 0.3875 1\n O O38 1 0.5000 0.0000 0.6125 1\n O O39 1 0.5000 0.0000 0.1125 1\n O O40 1 0.0000 0.0000 0.1311 1\n O O41 1 0.5000 0.5000 0.6311 1\n O O42 1 0.5000 0.5000 0.3689 1\n O O43 1 0.0000 0.0000 0.8689 1\n O O44 1 0.0000 0.0000 0.4098 1\n O O45 1 0.5000 0.5000 0.9098 1\n O O46 1 0.5000 0.5000 0.0902 1\n O O47 1 0.0000 0.0000 0.5902 1\n", + "output": "data_image0\n_chemical_formula_structural Sr4Tb8Fe8O27\n_chemical_formula_sum \"Sr4 Tb8 Fe8 O27\"\n_cell_length_a 5.5922\n_cell_length_b 5.5922\n_cell_length_c 19.6083\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.2593 0.2593 0.0000 1.0000\n Sr Sr2 1.0000 0.2407 0.7593 0.5000 1.0000\n Sr Sr3 1.0000 0.7593 0.2407 0.5000 1.0000\n Sr Sr4 1.0000 0.7407 0.7407 0.0000 1.0000\n Tb Tb1 1.0000 0.2772 0.2772 0.1834 1.0000\n Tb Tb2 1.0000 0.2228 0.7772 0.6834 1.0000\n Tb Tb3 1.0000 0.7772 0.2228 0.6834 1.0000\n Tb Tb4 1.0000 0.7772 0.2228 0.3166 1.0000\n Tb Tb5 1.0000 0.2228 0.7772 0.3166 1.0000\n Tb Tb6 1.0000 0.7228 0.7228 0.1834 1.0000\n Tb Tb7 1.0000 0.2772 0.2772 0.8166 1.0000\n Tb Tb8 1.0000 0.7228 0.7228 0.8166 1.0000\n Fe Fe1 1.0000 0.2583 0.2583 0.3991 1.0000\n Fe Fe2 1.0000 0.2417 0.7583 0.8991 1.0000\n Fe Fe3 1.0000 0.7583 0.2417 0.8991 1.0000\n Fe Fe4 1.0000 0.7583 0.2417 0.1009 1.0000\n Fe Fe5 1.0000 0.2417 0.7583 0.1009 1.0000\n Fe Fe6 1.0000 0.7417 0.7417 0.3991 1.0000\n Fe Fe7 1.0000 0.2583 0.2583 0.6009 1.0000\n Fe Fe8 1.0000 0.7417 0.7417 0.6009 1.0000\n O O1 1.0000 0.7049 0.7049 0.5000 1.0000\n O O2 1.0000 0.7951 0.2049 0.0000 1.0000\n O O3 1.0000 0.2049 0.7951 0.0000 1.0000\n O O4 1.0000 0.2951 0.2951 0.5000 1.0000\n O O5 1.0000 0.1856 0.1856 0.2896 1.0000\n O O6 1.0000 0.3144 0.6856 0.7896 1.0000\n O O7 1.0000 0.6856 0.3144 0.7896 1.0000\n O O8 1.0000 0.6856 0.3144 0.2104 1.0000\n O O9 1.0000 0.3144 0.6856 0.2104 1.0000\n O O10 1.0000 0.8144 0.8144 0.2896 1.0000\n O O11 1.0000 0.1856 0.1856 0.7104 1.0000\n O O12 1.0000 0.8144 0.8144 0.7104 1.0000\n O O13 1.0000 0.0000 0.5000 0.1125 1.0000\n O O14 1.0000 0.5000 0.0000 0.3875 1.0000\n O O15 1.0000 0.5000 0.0000 0.8875 1.0000\n O O16 1.0000 0.0000 0.5000 0.8875 1.0000\n O O17 1.0000 0.0000 0.5000 0.3875 1.0000\n O O18 1.0000 0.5000 0.0000 0.6125 1.0000\n O O19 1.0000 0.5000 0.0000 0.1125 1.0000\n O O20 1.0000 0.0000 0.0000 0.1311 1.0000\n O O21 1.0000 0.5000 0.5000 0.6311 1.0000\n O O22 1.0000 0.5000 0.5000 0.3689 1.0000\n O O23 1.0000 0.0000 0.0000 0.8689 1.0000\n O O24 1.0000 0.0000 0.0000 0.4098 1.0000\n O O25 1.0000 0.5000 0.5000 0.9098 1.0000\n O O26 1.0000 0.5000 0.5000 0.0902 1.0000\n O O27 1.0000 0.0000 0.0000 0.5902 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_S3(NO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3334\n_cell_length_b 10.3334\n_cell_length_c 7.5022\n_cell_angle_alpha 79.2148\n_cell_angle_beta 79.2148\n_cell_angle_gamma 40.2007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S3(NO7)2\n_chemical_formula_sum 'S6 N4 O28'\n_cell_volume 506.7023\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.7257 0.2744 0.7624 1\n S S1 1 0.2744 0.7257 0.2624 1\n S S2 1 0.8251 0.4676 0.6195 1\n S S3 1 0.4676 0.8251 0.1195 1\n S S4 1 0.5328 0.1745 0.7721 1\n S S5 1 0.1745 0.5328 0.2721 1\n N N6 1 0.3079 0.9956 0.6233 1\n N N7 1 0.9956 0.3079 0.1233 1\n N N8 1 0.0047 0.6917 0.7758 1\n N N9 1 0.6917 0.0047 0.2758 1\n O O10 1 0.6546 0.4680 0.6638 1\n O O11 1 0.4680 0.6546 0.1638 1\n O O12 1 0.5321 0.3451 0.7273 1\n O O13 1 0.3451 0.5321 0.2273 1\n O O14 1 0.6864 0.6799 0.5995 1\n O O15 1 0.6799 0.6864 0.0995 1\n O O16 1 0.3205 0.3130 0.7918 1\n O O17 1 0.3130 0.3205 0.2918 1\n O O18 1 0.9398 0.3609 0.4577 1\n O O19 1 0.3609 0.9398 0.9577 1\n O O20 1 0.6369 0.0611 0.6134 1\n O O21 1 0.0611 0.6369 0.1134 1\n O O22 1 0.9403 0.3620 0.7776 1\n O O23 1 0.3620 0.9403 0.2776 1\n O O24 1 0.6410 0.0580 0.9334 1\n O O25 1 0.0580 0.6410 0.4334 1\n O O26 1 0.7318 0.2684 0.9509 1\n O O27 1 0.2684 0.7318 0.4509 1\n O O28 1 0.8962 0.1039 0.6628 1\n O O29 1 0.1039 0.8962 0.1628 1\n O O30 1 0.2708 0.9151 0.6561 1\n O O31 1 0.9151 0.2708 0.1561 1\n O O32 1 0.0853 0.7286 0.7509 1\n O O33 1 0.7286 0.0853 0.2509 1\n O O34 1 0.3374 0.0830 0.5892 1\n O O35 1 0.0830 0.3374 0.0892 1\n O O36 1 0.9173 0.6622 0.7996 1\n O O37 1 0.6622 0.9173 0.2996 1\n", + "output": "data_image0\n_chemical_formula_structural S6N4O27\n_chemical_formula_sum \"S6 N4 O27\"\n_cell_length_a 10.3334\n_cell_length_b 10.3334\n_cell_length_c 7.5022\n_cell_angle_alpha 79.2148\n_cell_angle_beta 79.2148\n_cell_angle_gamma 40.2007\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1.0000 0.7257 0.2744 0.7624 1.0000\n S S2 1.0000 0.2744 0.7257 0.2624 1.0000\n S S3 1.0000 0.8251 0.4676 0.6195 1.0000\n S S4 1.0000 0.4676 0.8251 0.1195 1.0000\n S S5 1.0000 0.5328 0.1745 0.7721 1.0000\n S S6 1.0000 0.1745 0.5328 0.2721 1.0000\n N N1 1.0000 0.3079 0.9956 0.6233 1.0000\n N N2 1.0000 0.9956 0.3079 0.1233 1.0000\n N N3 1.0000 0.0047 0.6917 0.7758 1.0000\n N N4 1.0000 0.6917 0.0047 0.2758 1.0000\n O O1 1.0000 0.4680 0.6546 0.1638 1.0000\n O O2 1.0000 0.5321 0.3451 0.7273 1.0000\n O O3 1.0000 0.3451 0.5321 0.2273 1.0000\n O O4 1.0000 0.6864 0.6799 0.5995 1.0000\n O O5 1.0000 0.6799 0.6864 0.0995 1.0000\n O O6 1.0000 0.3205 0.3130 0.7918 1.0000\n O O7 1.0000 0.3130 0.3205 0.2918 1.0000\n O O8 1.0000 0.9398 0.3609 0.4577 1.0000\n O O9 1.0000 0.3609 0.9398 0.9577 1.0000\n O O10 1.0000 0.6369 0.0611 0.6134 1.0000\n O O11 1.0000 0.0611 0.6369 0.1134 1.0000\n O O12 1.0000 0.9403 0.3620 0.7776 1.0000\n O O13 1.0000 0.3620 0.9403 0.2776 1.0000\n O O14 1.0000 0.6410 0.0580 0.9334 1.0000\n O O15 1.0000 0.0580 0.6410 0.4334 1.0000\n O O16 1.0000 0.7318 0.2684 0.9509 1.0000\n O O17 1.0000 0.2684 0.7318 0.4509 1.0000\n O O18 1.0000 0.8962 0.1039 0.6628 1.0000\n O O19 1.0000 0.1039 0.8962 0.1628 1.0000\n O O20 1.0000 0.2708 0.9151 0.6561 1.0000\n O O21 1.0000 0.9151 0.2708 0.1561 1.0000\n O O22 1.0000 0.0853 0.7286 0.7509 1.0000\n O O23 1.0000 0.7286 0.0853 0.2509 1.0000\n O O24 1.0000 0.3374 0.0830 0.5892 1.0000\n O O25 1.0000 0.0830 0.3374 0.0892 1.0000\n O O26 1.0000 0.9173 0.6622 0.7996 1.0000\n O O27 1.0000 0.6622 0.9173 0.2996 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pb5(IF4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 19.6251\n_cell_length_b 19.6251\n_cell_length_c 19.6251\n_cell_angle_alpha 12.6945\n_cell_angle_beta 12.6945\n_cell_angle_gamma 12.6945\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb5(IF4)2\n_chemical_formula_sum 'Pb5 I2 F8'\n_cell_volume 317.4013\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.9940 0.9940 0.9940 1\n Pb Pb1 1 0.6113 0.6113 0.6113 1\n Pb Pb2 1 0.5227 0.5227 0.5227 1\n Pb Pb3 1 0.8067 0.8067 0.8067 1\n Pb Pb4 1 0.0802 0.0802 0.0802 1\n I I5 1 0.2399 0.2399 0.2399 1\n I I6 1 0.3758 0.3758 0.3758 1\n F F7 1 0.8534 0.8534 0.8534 1\n F F8 1 0.7583 0.7583 0.7583 1\n F F9 1 0.6600 0.6600 0.6600 1\n F F10 1 0.4810 0.4810 0.4810 1\n F F11 1 0.1203 0.1203 0.1203 1\n F F12 1 0.9525 0.9525 0.9525 1\n F F13 1 0.3070 0.3070 0.3070 1\n F F14 1 0.1708 0.1708 0.1708 1\n", + "output": "data_image0\n_chemical_formula_structural Pb4I2F8\n_chemical_formula_sum \"Pb4 I2 F8\"\n_cell_length_a 19.6251\n_cell_length_b 19.6251\n_cell_length_c 19.6251\n_cell_angle_alpha 12.6945\n_cell_angle_beta 12.6945\n_cell_angle_gamma 12.6945\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.9940 0.9940 0.9940 1.0000\n Pb Pb2 1.0000 0.6113 0.6113 0.6113 1.0000\n Pb Pb3 1.0000 0.5227 0.5227 0.5227 1.0000\n Pb Pb4 1.0000 0.0802 0.0802 0.0802 1.0000\n I I1 1.0000 0.2399 0.2399 0.2399 1.0000\n I I2 1.0000 0.3758 0.3758 0.3758 1.0000\n F F1 1.0000 0.8534 0.8534 0.8534 1.0000\n F F2 1.0000 0.7583 0.7583 0.7583 1.0000\n F F3 1.0000 0.6600 0.6600 0.6600 1.0000\n F F4 1.0000 0.4810 0.4810 0.4810 1.0000\n F F5 1.0000 0.1203 0.1203 0.1203 1.0000\n F F6 1.0000 0.9525 0.9525 0.9525 1.0000\n F F7 1.0000 0.3070 0.3070 0.3070 1.0000\n F F8 1.0000 0.1708 0.1708 0.1708 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Bi5IO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.5330\n_cell_length_b 9.5330\n_cell_length_c 13.2340\n_cell_angle_alpha 73.8069\n_cell_angle_beta 73.8069\n_cell_angle_gamma 25.6249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi5IO7\n_chemical_formula_sum 'Bi10 I2 O14'\n_cell_volume 498.4016\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.7951 0.7951 0.3682 1\n Bi Bi1 1 0.2049 0.2049 0.6318 1\n Bi Bi2 1 0.3961 0.3961 0.1266 1\n Bi Bi3 1 0.6039 0.6039 0.8734 1\n Bi Bi4 1 0.4691 0.4691 0.3642 1\n Bi Bi5 1 0.5309 0.5309 0.6358 1\n Bi Bi6 1 0.1223 0.1223 0.4086 1\n Bi Bi7 1 0.8777 0.8777 0.5914 1\n Bi Bi8 1 0.7392 0.7392 0.1313 1\n Bi Bi9 1 0.2608 0.2608 0.8687 1\n I I10 1 0.9291 0.9291 0.8748 1\n I I11 1 0.0709 0.0709 0.1252 1\n O O12 1 0.1501 0.1501 0.8333 1\n O O13 1 0.8499 0.8499 0.1667 1\n O O14 1 0.6264 0.6264 0.7025 1\n O O15 1 0.3736 0.3736 0.2975 1\n O O16 1 0.2839 0.2839 0.1153 1\n O O17 1 0.7161 0.7161 0.8847 1\n O O18 1 0.9291 0.9291 0.4127 1\n O O19 1 0.0709 0.0709 0.5873 1\n O O20 1 0.2277 0.2277 0.4392 1\n O O21 1 0.7723 0.7723 0.5608 1\n O O22 1 0.3021 0.3021 0.7045 1\n O O23 1 0.6979 0.6979 0.2955 1\n O O24 1 0.4139 0.4139 0.5284 1\n O O25 1 0.5861 0.5861 0.4716 1\n", + "output": "data_image0\n_chemical_formula_structural Bi9I2O14\n_chemical_formula_sum \"Bi9 I2 O14\"\n_cell_length_a 9.5330\n_cell_length_b 9.5330\n_cell_length_c 13.2340\n_cell_angle_alpha 73.8069\n_cell_angle_beta 73.8069\n_cell_angle_gamma 25.6249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.7951 0.7951 0.3682 1.0000\n Bi Bi2 1.0000 0.2049 0.2049 0.6318 1.0000\n Bi Bi3 1.0000 0.3961 0.3961 0.1266 1.0000\n Bi Bi4 1.0000 0.6039 0.6039 0.8734 1.0000\n Bi Bi5 1.0000 0.4691 0.4691 0.3642 1.0000\n Bi Bi6 1.0000 0.1223 0.1223 0.4086 1.0000\n Bi Bi7 1.0000 0.8777 0.8777 0.5914 1.0000\n Bi Bi8 1.0000 0.7392 0.7392 0.1313 1.0000\n Bi Bi9 1.0000 0.2608 0.2608 0.8687 1.0000\n I I1 1.0000 0.9291 0.9291 0.8748 1.0000\n I I2 1.0000 0.0709 0.0709 0.1252 1.0000\n O O1 1.0000 0.1501 0.1501 0.8333 1.0000\n O O2 1.0000 0.8499 0.8499 0.1667 1.0000\n O O3 1.0000 0.6264 0.6264 0.7025 1.0000\n O O4 1.0000 0.3736 0.3736 0.2975 1.0000\n O O5 1.0000 0.2839 0.2839 0.1153 1.0000\n O O6 1.0000 0.7161 0.7161 0.8847 1.0000\n O O7 1.0000 0.9291 0.9291 0.4127 1.0000\n O O8 1.0000 0.0709 0.0709 0.5873 1.0000\n O O9 1.0000 0.2277 0.2277 0.4392 1.0000\n O O10 1.0000 0.7723 0.7723 0.5608 1.0000\n O O11 1.0000 0.3021 0.3021 0.7045 1.0000\n O O12 1.0000 0.6979 0.6979 0.2955 1.0000\n O O13 1.0000 0.4139 0.4139 0.5284 1.0000\n O O14 1.0000 0.5861 0.5861 0.4716 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Co3W3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8137\n_cell_length_b 7.8137\n_cell_length_c 7.8137\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co3W3N\n_chemical_formula_sum 'Co12 W12 N4'\n_cell_volume 337.3347\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3316 0.0052 0.3316 1\n Co Co1 1 0.9184 0.9184 0.2448 1\n Co Co2 1 0.2448 0.9184 0.9184 1\n Co Co3 1 0.9184 0.9184 0.9184 1\n Co Co4 1 0.0052 0.3316 0.3316 1\n Co Co5 1 0.3316 0.3316 0.3316 1\n Co Co6 1 0.3316 0.3316 0.0052 1\n Co Co7 1 0.9184 0.2448 0.9184 1\n Co Co8 1 0.1250 0.6250 0.1250 1\n Co Co9 1 0.1250 0.1250 0.6250 1\n Co Co10 1 0.6250 0.1250 0.1250 1\n Co Co11 1 0.1250 0.1250 0.1250 1\n W W12 1 0.9542 0.9542 0.5458 1\n W W13 1 0.7042 0.2958 0.2958 1\n W W14 1 0.2958 0.7042 0.7042 1\n W W15 1 0.7042 0.7042 0.2958 1\n W W16 1 0.7042 0.2958 0.7042 1\n W W17 1 0.2958 0.7042 0.2958 1\n W W18 1 0.5458 0.9542 0.5458 1\n W W19 1 0.5458 0.9542 0.9542 1\n W W20 1 0.9542 0.5458 0.5458 1\n W W21 1 0.9542 0.5458 0.9542 1\n W W22 1 0.2958 0.2958 0.7042 1\n W W23 1 0.5458 0.5458 0.9542 1\n N N24 1 0.6250 0.1250 0.6250 1\n N N25 1 0.6250 0.6250 0.1250 1\n N N26 1 0.1250 0.6250 0.6250 1\n N N27 1 0.6250 0.6250 0.6250 1\n", + "output": "data_image0\n_chemical_formula_structural Co12W11N4\n_chemical_formula_sum \"Co12 W11 N4\"\n_cell_length_a 7.8137\n_cell_length_b 7.8137\n_cell_length_c 7.8137\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.3316 0.0052 0.3316 1.0000\n Co Co2 1.0000 0.9184 0.9184 0.2448 1.0000\n Co Co3 1.0000 0.2448 0.9184 0.9184 1.0000\n Co Co4 1.0000 0.9184 0.9184 0.9184 1.0000\n Co Co5 1.0000 0.0052 0.3316 0.3316 1.0000\n Co Co6 1.0000 0.3316 0.3316 0.3316 1.0000\n Co Co7 1.0000 0.3316 0.3316 0.0052 1.0000\n Co Co8 1.0000 0.9184 0.2448 0.9184 1.0000\n Co Co9 1.0000 0.1250 0.6250 0.1250 1.0000\n Co Co10 1.0000 0.1250 0.1250 0.6250 1.0000\n Co Co11 1.0000 0.6250 0.1250 0.1250 1.0000\n Co Co12 1.0000 0.1250 0.1250 0.1250 1.0000\n W W1 1.0000 0.9542 0.9542 0.5458 1.0000\n W W2 1.0000 0.7042 0.2958 0.2958 1.0000\n W W3 1.0000 0.2958 0.7042 0.7042 1.0000\n W W4 1.0000 0.7042 0.7042 0.2958 1.0000\n W W5 1.0000 0.7042 0.2958 0.7042 1.0000\n W W6 1.0000 0.2958 0.7042 0.2958 1.0000\n W W7 1.0000 0.5458 0.9542 0.5458 1.0000\n W W8 1.0000 0.5458 0.9542 0.9542 1.0000\n W W9 1.0000 0.9542 0.5458 0.5458 1.0000\n W W10 1.0000 0.2958 0.2958 0.7042 1.0000\n W W11 1.0000 0.5458 0.5458 0.9542 1.0000\n N N1 1.0000 0.6250 0.1250 0.6250 1.0000\n N N2 1.0000 0.6250 0.6250 0.1250 1.0000\n N N3 1.0000 0.1250 0.6250 0.6250 1.0000\n N N4 1.0000 0.6250 0.6250 0.6250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.1860\n_cell_length_b 4.9181\n_cell_length_c 6.7989\n_cell_angle_alpha 87.9653\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TeO3\n_chemical_formula_sum 'Na8 Te4 O12'\n_cell_volume 340.3834\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.4122 0.7545 0.1405 1\n Na Na1 1 0.9122 0.2455 0.3595 1\n Na Na2 1 0.5878 0.2455 0.8595 1\n Na Na3 1 0.0878 0.7545 0.6405 1\n Na Na4 1 0.2455 0.2559 0.4048 1\n Na Na5 1 0.7455 0.7441 0.0952 1\n Na Na6 1 0.7545 0.7441 0.5952 1\n Na Na7 1 0.2545 0.2559 0.9048 1\n Te Te8 1 0.0819 0.7403 0.1652 1\n Te Te9 1 0.5819 0.2597 0.3348 1\n Te Te10 1 0.9181 0.2597 0.8348 1\n Te Te11 1 0.4181 0.7403 0.6652 1\n O O12 1 0.2167 0.7714 0.3540 1\n O O13 1 0.7167 0.2286 0.1460 1\n O O14 1 0.7833 0.2286 0.6460 1\n O O15 1 0.2833 0.7714 0.8540 1\n O O16 1 0.4363 0.2490 0.1641 1\n O O17 1 0.9363 0.7510 0.3359 1\n O O18 1 0.5637 0.7510 0.8359 1\n O O19 1 0.0637 0.2490 0.6641 1\n O O20 1 0.0945 0.3598 0.1487 1\n O O21 1 0.5945 0.6402 0.3513 1\n O O22 1 0.9055 0.6402 0.8513 1\n O O23 1 0.4055 0.3598 0.6487 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Te3O12\n_chemical_formula_sum \"Na8 Te3 O12\"\n_cell_length_a 10.1860\n_cell_length_b 4.9181\n_cell_length_c 6.7989\n_cell_angle_alpha 87.9653\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.4122 0.7545 0.1405 1.0000\n Na Na2 1.0000 0.9122 0.2455 0.3595 1.0000\n Na Na3 1.0000 0.5878 0.2455 0.8595 1.0000\n Na Na4 1.0000 0.0878 0.7545 0.6405 1.0000\n Na Na5 1.0000 0.2455 0.2559 0.4048 1.0000\n Na Na6 1.0000 0.7455 0.7441 0.0952 1.0000\n Na Na7 1.0000 0.7545 0.7441 0.5952 1.0000\n Na Na8 1.0000 0.2545 0.2559 0.9048 1.0000\n Te Te1 1.0000 0.0819 0.7403 0.1652 1.0000\n Te Te2 1.0000 0.9181 0.2597 0.8348 1.0000\n Te Te3 1.0000 0.4181 0.7403 0.6652 1.0000\n O O1 1.0000 0.2167 0.7714 0.3540 1.0000\n O O2 1.0000 0.7167 0.2286 0.1460 1.0000\n O O3 1.0000 0.7833 0.2286 0.6460 1.0000\n O O4 1.0000 0.2833 0.7714 0.8540 1.0000\n O O5 1.0000 0.4363 0.2490 0.1641 1.0000\n O O6 1.0000 0.9363 0.7510 0.3359 1.0000\n O O7 1.0000 0.5637 0.7510 0.8359 1.0000\n O O8 1.0000 0.0637 0.2490 0.6641 1.0000\n O O9 1.0000 0.0945 0.3598 0.1487 1.0000\n O O10 1.0000 0.5945 0.6402 0.3513 1.0000\n O O11 1.0000 0.9055 0.6402 0.8513 1.0000\n O O12 1.0000 0.4055 0.3598 0.6487 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr2Co3Ge5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2771\n_cell_length_b 8.2771\n_cell_length_c 8.2771\n_cell_angle_alpha 137.9503\n_cell_angle_beta 106.9194\n_cell_angle_gamma 88.0751\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2Co3Ge5\n_chemical_formula_sum 'Pr4 Co6 Ge10'\n_cell_volume 348.3162\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.1285 0.8667 0.2618 1\n Pr Pr1 1 0.8715 0.1333 0.7382 1\n Pr Pr2 1 0.3952 0.6333 0.7618 1\n Pr Pr3 1 0.6048 0.3667 0.2382 1\n Co Co4 1 0.7447 0.6356 0.1090 1\n Co Co5 1 0.2553 0.3644 0.8910 1\n Co Co6 1 0.4734 0.8644 0.6090 1\n Co Co7 1 0.5266 0.1356 0.3910 1\n Co Co8 1 0.0000 0.7500 0.7500 1\n Co Co9 1 0.0000 0.2500 0.2500 1\n Ge Ge10 1 0.7641 0.5141 0.7500 1\n Ge Ge11 1 0.2359 0.9859 0.7500 1\n Ge Ge12 1 0.2359 0.4859 0.2500 1\n Ge Ge13 1 0.7641 0.0141 0.2500 1\n Ge Ge14 1 0.9427 0.5986 0.3441 1\n Ge Ge15 1 0.0573 0.4014 0.6559 1\n Ge Ge16 1 0.7455 0.9014 0.8441 1\n Ge Ge17 1 0.2545 0.0986 0.1559 1\n Ge Ge18 1 0.5000 0.7500 0.2500 1\n Ge Ge19 1 0.5000 0.2500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Pr4Co6Ge9\n_chemical_formula_sum \"Pr4 Co6 Ge9\"\n_cell_length_a 8.2771\n_cell_length_b 8.2771\n_cell_length_c 8.2771\n_cell_angle_alpha 137.9503\n_cell_angle_beta 106.9194\n_cell_angle_gamma 88.0751\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.1285 0.8667 0.2618 1.0000\n Pr Pr2 1.0000 0.8715 0.1333 0.7382 1.0000\n Pr Pr3 1.0000 0.3952 0.6333 0.7618 1.0000\n Pr Pr4 1.0000 0.6048 0.3667 0.2382 1.0000\n Co Co1 1.0000 0.7447 0.6356 0.1090 1.0000\n Co Co2 1.0000 0.2553 0.3644 0.8910 1.0000\n Co Co3 1.0000 0.4734 0.8644 0.6090 1.0000\n Co Co4 1.0000 0.5266 0.1356 0.3910 1.0000\n Co Co5 1.0000 0.0000 0.7500 0.7500 1.0000\n Co Co6 1.0000 0.0000 0.2500 0.2500 1.0000\n Ge Ge1 1.0000 0.7641 0.5141 0.7500 1.0000\n Ge Ge2 1.0000 0.2359 0.9859 0.7500 1.0000\n Ge Ge3 1.0000 0.2359 0.4859 0.2500 1.0000\n Ge Ge4 1.0000 0.7641 0.0141 0.2500 1.0000\n Ge Ge5 1.0000 0.9427 0.5986 0.3441 1.0000\n Ge Ge6 1.0000 0.0573 0.4014 0.6559 1.0000\n Ge Ge7 1.0000 0.2545 0.0986 0.1559 1.0000\n Ge Ge8 1.0000 0.5000 0.7500 0.2500 1.0000\n Ge Ge9 1.0000 0.5000 0.2500 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8112\n_cell_length_b 8.5691\n_cell_length_c 9.9100\n_cell_angle_alpha 96.3138\n_cell_angle_beta 106.8574\n_cell_angle_gamma 100.9272\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu6 Mo6 O24'\n_cell_volume 535.0786\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5470 0.6999 0.4872 1\n Cu Cu1 1 0.7483 0.3008 0.0888 1\n Cu Cu2 1 0.2517 0.6992 0.9112 1\n Cu Cu3 1 0.9671 0.8929 0.7418 1\n Cu Cu4 1 0.0329 0.1071 0.2582 1\n Cu Cu5 1 0.4530 0.3001 0.5128 1\n Mo Mo6 1 0.9977 0.2792 0.6093 1\n Mo Mo7 1 0.4949 0.9722 0.7506 1\n Mo Mo8 1 0.6955 0.5884 0.8429 1\n Mo Mo9 1 0.0023 0.7208 0.3907 1\n Mo Mo10 1 0.5051 0.0278 0.2494 1\n Mo Mo11 1 0.3045 0.4116 0.1571 1\n O O12 1 0.5675 0.8856 0.3583 1\n O O13 1 0.5584 0.5002 0.6582 1\n O O14 1 0.9889 0.8986 0.3092 1\n O O15 1 0.4325 0.1144 0.6417 1\n O O16 1 0.6566 0.0806 0.9167 1\n O O17 1 0.6624 0.8507 0.6829 1\n O O18 1 0.7464 0.4308 0.9386 1\n O O19 1 0.7519 0.1433 0.2255 1\n O O20 1 0.9036 0.5510 0.2546 1\n O O21 1 0.2481 0.8567 0.7745 1\n O O22 1 0.0964 0.4490 0.7454 1\n O O23 1 0.8454 0.7081 0.5125 1\n O O24 1 0.0111 0.1014 0.6908 1\n O O25 1 0.3434 0.9194 0.0833 1\n O O26 1 0.2536 0.5692 0.0614 1\n O O27 1 0.4611 0.3029 0.0829 1\n O O28 1 0.2734 0.7273 0.4933 1\n O O29 1 0.5389 0.6971 0.9171 1\n O O30 1 0.7266 0.2727 0.5067 1\n O O31 1 0.9545 0.7270 0.8668 1\n O O32 1 0.3376 0.1493 0.3171 1\n O O33 1 0.4416 0.4998 0.3418 1\n O O34 1 0.0455 0.2730 0.1332 1\n O O35 1 0.1546 0.2919 0.4875 1\n", + "output": "data_image0\n_chemical_formula_structural Cu5Mo6O24\n_chemical_formula_sum \"Cu5 Mo6 O24\"\n_cell_length_a 6.8112\n_cell_length_b 8.5691\n_cell_length_c 9.9100\n_cell_angle_alpha 96.3138\n_cell_angle_beta 106.8574\n_cell_angle_gamma 100.9272\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.7483 0.3008 0.0888 1.0000\n Cu Cu2 1.0000 0.2517 0.6992 0.9112 1.0000\n Cu Cu3 1.0000 0.9671 0.8929 0.7418 1.0000\n Cu Cu4 1.0000 0.0329 0.1071 0.2582 1.0000\n Cu Cu5 1.0000 0.4530 0.3001 0.5128 1.0000\n Mo Mo1 1.0000 0.9977 0.2792 0.6093 1.0000\n Mo Mo2 1.0000 0.4949 0.9722 0.7506 1.0000\n Mo Mo3 1.0000 0.6955 0.5884 0.8429 1.0000\n Mo Mo4 1.0000 0.0023 0.7208 0.3907 1.0000\n Mo Mo5 1.0000 0.5051 0.0278 0.2494 1.0000\n Mo Mo6 1.0000 0.3045 0.4116 0.1571 1.0000\n O O1 1.0000 0.5675 0.8856 0.3583 1.0000\n O O2 1.0000 0.5584 0.5002 0.6582 1.0000\n O O3 1.0000 0.9889 0.8986 0.3092 1.0000\n O O4 1.0000 0.4325 0.1144 0.6417 1.0000\n O O5 1.0000 0.6566 0.0806 0.9167 1.0000\n O O6 1.0000 0.6624 0.8507 0.6829 1.0000\n O O7 1.0000 0.7464 0.4308 0.9386 1.0000\n O O8 1.0000 0.7519 0.1433 0.2255 1.0000\n O O9 1.0000 0.9036 0.5510 0.2546 1.0000\n O O10 1.0000 0.2481 0.8567 0.7745 1.0000\n O O11 1.0000 0.0964 0.4490 0.7454 1.0000\n O O12 1.0000 0.8454 0.7081 0.5125 1.0000\n O O13 1.0000 0.0111 0.1014 0.6908 1.0000\n O O14 1.0000 0.3434 0.9194 0.0833 1.0000\n O O15 1.0000 0.2536 0.5692 0.0614 1.0000\n O O16 1.0000 0.4611 0.3029 0.0829 1.0000\n O O17 1.0000 0.2734 0.7273 0.4933 1.0000\n O O18 1.0000 0.5389 0.6971 0.9171 1.0000\n O O19 1.0000 0.7266 0.2727 0.5067 1.0000\n O O20 1.0000 0.9545 0.7270 0.8668 1.0000\n O O21 1.0000 0.3376 0.1493 0.3171 1.0000\n O O22 1.0000 0.4416 0.4998 0.3418 1.0000\n O O23 1.0000 0.0455 0.2730 0.1332 1.0000\n O O24 1.0000 0.1546 0.2919 0.4875 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sc2GaB2Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3475\n_cell_length_b 9.3475\n_cell_length_c 3.0817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2GaB2Rh5\n_chemical_formula_sum 'Sc4 Ga2 B4 Rh10'\n_cell_volume 269.2608\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.8251 0.3251 0.0000 1\n Sc Sc1 1 0.3251 0.1749 0.0000 1\n Sc Sc2 1 0.6749 0.8251 0.0000 1\n Sc Sc3 1 0.1749 0.6749 0.0000 1\n Ga Ga4 1 0.0000 0.0000 0.0000 1\n Ga Ga5 1 0.5000 0.5000 0.0000 1\n B B6 1 0.6247 0.1247 0.0000 1\n B B7 1 0.1247 0.3753 0.0000 1\n B B8 1 0.8753 0.6247 0.0000 1\n B B9 1 0.3753 0.8753 0.0000 1\n Rh Rh10 1 0.0710 0.2166 0.5000 1\n Rh Rh11 1 0.2166 0.9290 0.5000 1\n Rh Rh12 1 0.7834 0.0710 0.5000 1\n Rh Rh13 1 0.9290 0.7834 0.5000 1\n Rh Rh14 1 0.4290 0.7166 0.5000 1\n Rh Rh15 1 0.5710 0.2834 0.5000 1\n Rh Rh16 1 0.7166 0.5710 0.5000 1\n Rh Rh17 1 0.2834 0.4290 0.5000 1\n Rh Rh18 1 0.5000 0.0000 0.5000 1\n Rh Rh19 1 0.0000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Sc4Ga2B4Rh9\n_chemical_formula_sum \"Sc4 Ga2 B4 Rh9\"\n_cell_length_a 9.3475\n_cell_length_b 9.3475\n_cell_length_c 3.0817\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.8251 0.3251 0.0000 1.0000\n Sc Sc2 1.0000 0.3251 0.1749 0.0000 1.0000\n Sc Sc3 1.0000 0.6749 0.8251 0.0000 1.0000\n Sc Sc4 1.0000 0.1749 0.6749 0.0000 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga2 1.0000 0.5000 0.5000 0.0000 1.0000\n B B1 1.0000 0.6247 0.1247 0.0000 1.0000\n B B2 1.0000 0.1247 0.3753 0.0000 1.0000\n B B3 1.0000 0.8753 0.6247 0.0000 1.0000\n B B4 1.0000 0.3753 0.8753 0.0000 1.0000\n Rh Rh1 1.0000 0.0710 0.2166 0.5000 1.0000\n Rh Rh2 1.0000 0.2166 0.9290 0.5000 1.0000\n Rh Rh3 1.0000 0.7834 0.0710 0.5000 1.0000\n Rh Rh4 1.0000 0.9290 0.7834 0.5000 1.0000\n Rh Rh5 1.0000 0.4290 0.7166 0.5000 1.0000\n Rh Rh6 1.0000 0.5710 0.2834 0.5000 1.0000\n Rh Rh7 1.0000 0.2834 0.4290 0.5000 1.0000\n Rh Rh8 1.0000 0.5000 0.0000 0.5000 1.0000\n Rh Rh9 1.0000 0.0000 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V2Ni3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8834\n_cell_length_b 6.4069\n_cell_length_c 8.1843\n_cell_angle_alpha 90.0002\n_cell_angle_beta 89.9999\n_cell_angle_gamma 62.6375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Ni3O8\n_chemical_formula_sum 'V4 Ni6 O16'\n_cell_volume 273.9843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.1246 0.7508 0.6183 1\n V V1 1 0.8754 0.2492 0.3817 1\n V V2 1 0.3754 0.2492 0.1183 1\n V V3 1 0.6246 0.7508 0.8817 1\n Ni Ni4 1 0.5000 0.0000 0.5000 1\n Ni Ni5 1 1.0000 -0.0000 1.0000 1\n Ni Ni6 1 0.1195 0.2610 0.7500 1\n Ni Ni7 1 0.3805 0.7390 0.2500 1\n Ni Ni8 1 0.8805 0.7390 0.2500 1\n Ni Ni9 1 0.6195 0.2610 0.7500 1\n O O10 1 0.5002 0.9996 0.7456 1\n O O11 1 0.4998 0.0004 0.2544 1\n O O12 1 0.0002 0.9996 0.7544 1\n O O13 1 0.9998 0.0004 0.2456 1\n O O14 1 0.7527 0.4946 0.7684 1\n O O15 1 0.2473 0.5054 0.2316 1\n O O16 1 0.7473 0.5054 0.2684 1\n O O17 1 0.2527 0.4946 0.7316 1\n O O18 1 0.3560 0.7630 0.4970 1\n O O19 1 0.1189 0.2371 0.5030 1\n O O20 1 0.1440 0.2370 0.9971 1\n O O21 1 0.3811 0.7629 0.0030 1\n O O22 1 0.6440 0.2370 0.5030 1\n O O23 1 0.8811 0.7629 0.4970 1\n O O24 1 0.8560 0.7630 0.0029 1\n O O25 1 0.6189 0.2371 0.9970 1\n", + "output": "data_image0\n_chemical_formula_structural V4Ni6O15\n_chemical_formula_sum \"V4 Ni6 O15\"\n_cell_length_a 5.8834\n_cell_length_b 6.4069\n_cell_length_c 8.1843\n_cell_angle_alpha 90.0002\n_cell_angle_beta 89.9999\n_cell_angle_gamma 62.6375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.1246 0.7508 0.6183 1.0000\n V V2 1.0000 0.8754 0.2492 0.3817 1.0000\n V V3 1.0000 0.3754 0.2492 0.1183 1.0000\n V V4 1.0000 0.6246 0.7508 0.8817 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.5000 1.0000\n Ni Ni2 1.0000 1.0000 1.0000 1.0000 1.0000\n Ni Ni3 1.0000 0.1195 0.2610 0.7500 1.0000\n Ni Ni4 1.0000 0.3805 0.7390 0.2500 1.0000\n Ni Ni5 1.0000 0.8805 0.7390 0.2500 1.0000\n Ni Ni6 1.0000 0.6195 0.2610 0.7500 1.0000\n O O1 1.0000 0.5002 0.9996 0.7456 1.0000\n O O2 1.0000 0.4998 0.0004 0.2544 1.0000\n O O3 1.0000 0.0002 0.9996 0.7544 1.0000\n O O4 1.0000 0.9998 0.0004 0.2456 1.0000\n O O5 1.0000 0.7527 0.4946 0.7684 1.0000\n O O6 1.0000 0.2473 0.5054 0.2316 1.0000\n O O7 1.0000 0.7473 0.5054 0.2684 1.0000\n O O8 1.0000 0.2527 0.4946 0.7316 1.0000\n O O9 1.0000 0.3560 0.7630 0.4970 1.0000\n O O10 1.0000 0.1189 0.2371 0.5030 1.0000\n O O11 1.0000 0.1440 0.2370 0.9971 1.0000\n O O12 1.0000 0.3811 0.7629 0.0030 1.0000\n O O13 1.0000 0.6440 0.2370 0.5030 1.0000\n O O14 1.0000 0.8560 0.7630 0.0029 1.0000\n O O15 1.0000 0.6189 0.2371 0.9970 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Dy5Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6066\n_cell_length_b 7.6066\n_cell_length_c 8.8526\n_cell_angle_alpha 115.4481\n_cell_angle_beta 115.4481\n_cell_angle_gamma 90.0028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy5Ga3\n_chemical_formula_sum 'Dy10 Ga6'\n_cell_volume 406.7834\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0000 0.0000 0.0000 1\n Dy Dy1 1 0.5000 0.5000 0.0000 1\n Dy Dy2 1 0.3173 0.8173 0.2947 1\n Dy Dy3 1 0.4774 0.3173 0.2947 1\n Dy Dy4 1 0.8173 0.9774 0.2947 1\n Dy Dy5 1 0.5226 0.6827 0.7053 1\n Dy Dy6 1 0.1827 0.0226 0.7053 1\n Dy Dy7 1 0.0226 0.5226 0.7053 1\n Dy Dy8 1 0.6827 0.1827 0.7053 1\n Dy Dy9 1 0.9774 0.4774 0.2947 1\n Ga Ga10 1 0.2500 0.2500 0.5000 1\n Ga Ga11 1 0.7500 0.7500 0.5000 1\n Ga Ga12 1 0.3788 0.8788 0.0000 1\n Ga Ga13 1 0.1212 0.3788 -0.0000 1\n Ga Ga14 1 0.8788 0.6212 0.0000 1\n Ga Ga15 1 0.6212 0.1212 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Dy9Ga6\n_chemical_formula_sum \"Dy9 Ga6\"\n_cell_length_a 7.6066\n_cell_length_b 7.6066\n_cell_length_c 8.8526\n_cell_angle_alpha 115.4481\n_cell_angle_beta 115.4481\n_cell_angle_gamma 90.0028\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.5000 0.5000 0.0000 1.0000\n Dy Dy2 1.0000 0.3173 0.8173 0.2947 1.0000\n Dy Dy3 1.0000 0.4774 0.3173 0.2947 1.0000\n Dy Dy4 1.0000 0.8173 0.9774 0.2947 1.0000\n Dy Dy5 1.0000 0.5226 0.6827 0.7053 1.0000\n Dy Dy6 1.0000 0.1827 0.0226 0.7053 1.0000\n Dy Dy7 1.0000 0.0226 0.5226 0.7053 1.0000\n Dy Dy8 1.0000 0.6827 0.1827 0.7053 1.0000\n Dy Dy9 1.0000 0.9774 0.4774 0.2947 1.0000\n Ga Ga1 1.0000 0.2500 0.2500 0.5000 1.0000\n Ga Ga2 1.0000 0.7500 0.7500 0.5000 1.0000\n Ga Ga3 1.0000 0.3788 0.8788 0.0000 1.0000\n Ga Ga4 1.0000 0.1212 0.3788 1.0000 1.0000\n Ga Ga5 1.0000 0.8788 0.6212 1e-08 1.0000\n Ga Ga6 1.0000 0.6212 0.1212 1.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3ScN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6455\n_cell_length_b 8.6455\n_cell_length_c 8.6455\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3ScN2\n_chemical_formula_sum 'Li24 Sc8 N16'\n_cell_volume 497.4472\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5374 0.2742 0.5423 1\n Li Li1 1 0.7632 0.2680 0.2258 1\n Li Li2 1 0.9951 0.9577 0.2320 1\n Li Li3 1 0.9577 0.2320 0.9951 1\n Li Li4 1 0.5049 0.7368 0.9626 1\n Li Li5 1 0.5423 0.5374 0.2742 1\n Li Li6 1 0.2742 0.5423 0.5374 1\n Li Li7 1 0.2258 0.7632 0.2680 1\n Li Li8 1 0.7368 0.9626 0.5049 1\n Li Li9 1 0.2320 0.9951 0.9577 1\n Li Li10 1 0.9626 0.5049 0.7368 1\n Li Li11 1 0.2680 0.2258 0.7632 1\n Li Li12 1 0.4626 0.7258 0.4577 1\n Li Li13 1 0.2368 0.7320 0.7742 1\n Li Li14 1 0.0049 0.0423 0.7680 1\n Li Li15 1 0.0423 0.7680 0.0049 1\n Li Li16 1 0.4951 0.2632 0.0374 1\n Li Li17 1 0.4577 0.4626 0.7258 1\n Li Li18 1 0.7258 0.4577 0.4626 1\n Li Li19 1 0.7742 0.2368 0.7320 1\n Li Li20 1 0.2632 0.0374 0.4951 1\n Li Li21 1 0.7680 0.0049 0.0423 1\n Li Li22 1 0.0374 0.4951 0.2632 1\n Li Li23 1 0.7320 0.7742 0.2368 1\n Sc Sc24 1 0.5000 0.0000 0.2441 1\n Sc Sc25 1 0.0000 0.2441 0.5000 1\n Sc Sc26 1 0.2559 0.2559 0.2559 1\n Sc Sc27 1 0.2441 0.5000 -0.0000 1\n Sc Sc28 1 0.5000 -0.0000 0.7559 1\n Sc Sc29 1 0.0000 0.7559 0.5000 1\n Sc Sc30 1 0.7441 0.7441 0.7441 1\n Sc Sc31 1 0.7559 0.5000 0.0000 1\n N N32 1 0.5000 0.0000 -0.0000 1\n N N33 1 -0.0000 0.0000 0.5000 1\n N N34 1 0.5000 0.5000 0.5000 1\n N N35 1 -0.0000 0.5000 -0.0000 1\n N N36 1 0.4884 0.7500 0.2384 1\n N N37 1 0.2384 0.4884 0.7500 1\n N N38 1 0.2500 0.2616 0.0116 1\n N N39 1 0.2616 0.0116 0.2500 1\n N N40 1 0.7500 0.2384 0.4884 1\n N N41 1 0.0116 0.2500 0.2616 1\n N N42 1 0.5116 0.2500 0.7616 1\n N N43 1 0.7616 0.5116 0.2500 1\n N N44 1 0.7500 0.7384 0.9884 1\n N N45 1 0.7384 0.9884 0.7500 1\n N N46 1 0.2500 0.7616 0.5116 1\n N N47 1 0.9884 0.7500 0.7384 1\n", + "output": "data_image0\n_chemical_formula_structural Li23Sc8N16\n_chemical_formula_sum \"Li23 Sc8 N16\"\n_cell_length_a 8.6455\n_cell_length_b 8.6455\n_cell_length_c 8.6455\n_cell_angle_alpha 109.4712\n_cell_angle_beta 109.4712\n_cell_angle_gamma 109.4712\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5374 0.2742 0.5423 1.0000\n Li Li2 1.0000 0.7632 0.2680 0.2258 1.0000\n Li Li3 1.0000 0.9951 0.9577 0.2320 1.0000\n Li Li4 1.0000 0.9577 0.2320 0.9951 1.0000\n Li Li5 1.0000 0.5049 0.7368 0.9626 1.0000\n Li Li6 1.0000 0.5423 0.5374 0.2742 1.0000\n Li Li7 1.0000 0.2742 0.5423 0.5374 1.0000\n Li Li8 1.0000 0.2258 0.7632 0.2680 1.0000\n Li Li9 1.0000 0.7368 0.9626 0.5049 1.0000\n Li Li10 1.0000 0.2320 0.9951 0.9577 1.0000\n Li Li11 1.0000 0.9626 0.5049 0.7368 1.0000\n Li Li12 1.0000 0.2680 0.2258 0.7632 1.0000\n Li Li13 1.0000 0.4626 0.7258 0.4577 1.0000\n Li Li14 1.0000 0.2368 0.7320 0.7742 1.0000\n Li Li15 1.0000 0.0049 0.0423 0.7680 1.0000\n Li Li16 1.0000 0.4951 0.2632 0.0374 1.0000\n Li Li17 1.0000 0.4577 0.4626 0.7258 1.0000\n Li Li18 1.0000 0.7258 0.4577 0.4626 1.0000\n Li Li19 1.0000 0.7742 0.2368 0.7320 1.0000\n Li Li20 1.0000 0.2632 0.0374 0.4951 1.0000\n Li Li21 1.0000 0.7680 0.0049 0.0423 1.0000\n Li Li22 1.0000 0.0374 0.4951 0.2632 1.0000\n Li Li23 1.0000 0.7320 0.7742 0.2368 1.0000\n Sc Sc1 1.0000 0.5000 0.0000 0.2441 1.0000\n Sc Sc2 1.0000 0.0000 0.2441 0.5000 1.0000\n Sc Sc3 1.0000 0.2559 0.2559 0.2559 1.0000\n Sc Sc4 1.0000 0.2441 0.5000 0.0000 1.0000\n Sc Sc5 1.0000 0.5000 0.0000 0.7559 1.0000\n Sc Sc6 1.0000 1.0000 0.7559 0.5000 1.0000\n Sc Sc7 1.0000 0.7441 0.7441 0.7441 1.0000\n Sc Sc8 1.0000 0.7559 0.5000 0.0000 1.0000\n N N1 1.0000 0.5000 0.0000 0.0000 1.0000\n N N2 1.0000 0.0000 0.0000 0.5000 1.0000\n N N3 1.0000 0.5000 0.5000 0.5000 1.0000\n N N4 1.0000 0.0000 0.5000 0.0000 1.0000\n N N5 1.0000 0.4884 0.7500 0.2384 1.0000\n N N6 1.0000 0.2384 0.4884 0.7500 1.0000\n N N7 1.0000 0.2500 0.2616 0.0116 1.0000\n N N8 1.0000 0.2616 0.0116 0.2500 1.0000\n N N9 1.0000 0.7500 0.2384 0.4884 1.0000\n N N10 1.0000 0.0116 0.2500 0.2616 1.0000\n N N11 1.0000 0.5116 0.2500 0.7616 1.0000\n N N12 1.0000 0.7616 0.5116 0.2500 1.0000\n N N13 1.0000 0.7500 0.7384 0.9884 1.0000\n N N14 1.0000 0.7384 0.9884 0.7500 1.0000\n N N15 1.0000 0.2500 0.7616 0.5116 1.0000\n N N16 1.0000 0.9884 0.7500 0.7384 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cs3GaSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.8644\n_cell_length_b 8.6218\n_cell_length_c 11.2825\n_cell_angle_alpha 53.4761\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3GaSe3\n_chemical_formula_sum 'Cs12 Ga4 Se12'\n_cell_volume 1083.7901\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.9226 0.3546 0.3861 1\n Cs Cs1 1 0.4226 0.6454 0.1139 1\n Cs Cs2 1 0.0774 0.6454 0.6139 1\n Cs Cs3 1 0.5774 0.3546 0.8861 1\n Cs Cs4 1 0.1931 0.1303 0.5860 1\n Cs Cs5 1 0.6931 0.8697 0.9140 1\n Cs Cs6 1 0.8069 0.8697 0.4140 1\n Cs Cs7 1 0.3069 0.1303 0.0860 1\n Cs Cs8 1 0.6287 0.3784 0.4856 1\n Cs Cs9 1 0.1287 0.6216 0.0144 1\n Cs Cs10 1 0.3713 0.6216 0.5144 1\n Cs Cs11 1 0.8713 0.3784 0.9856 1\n Ga Ga12 1 0.9429 0.0678 0.8405 1\n Ga Ga13 1 0.4429 0.9322 0.6595 1\n Ga Ga14 1 0.0571 0.9322 0.1595 1\n Ga Ga15 1 0.5571 0.0678 0.3405 1\n Se Se16 1 0.3958 0.1357 0.3927 1\n Se Se17 1 0.8958 0.8643 0.1073 1\n Se Se18 1 0.6042 0.8643 0.6073 1\n Se Se19 1 0.1042 0.1357 0.8927 1\n Se Se20 1 0.6603 0.3455 0.1956 1\n Se Se21 1 0.1603 0.6545 0.3044 1\n Se Se22 1 0.3397 0.6545 0.8044 1\n Se Se23 1 0.8397 0.3455 0.6956 1\n Se Se24 1 0.5543 0.8891 0.2406 1\n Se Se25 1 0.0543 0.1109 0.2594 1\n Se Se26 1 0.4457 0.1109 0.7594 1\n Se Se27 1 0.9457 0.8891 0.7406 1\n", + "output": "data_image0\n_chemical_formula_structural Cs11Ga4Se12\n_chemical_formula_sum \"Cs11 Ga4 Se12\"\n_cell_length_a 13.8644\n_cell_length_b 8.6218\n_cell_length_c 11.2825\n_cell_angle_alpha 53.4761\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.9226 0.3546 0.3861 1.0000\n Cs Cs2 1.0000 0.4226 0.6454 0.1139 1.0000\n Cs Cs3 1.0000 0.0774 0.6454 0.6139 1.0000\n Cs Cs4 1.0000 0.5774 0.3546 0.8861 1.0000\n Cs Cs5 1.0000 0.1931 0.1303 0.5860 1.0000\n Cs Cs6 1.0000 0.6931 0.8697 0.9140 1.0000\n Cs Cs7 1.0000 0.8069 0.8697 0.4140 1.0000\n Cs Cs8 1.0000 0.3069 0.1303 0.0860 1.0000\n Cs Cs9 1.0000 0.6287 0.3784 0.4856 1.0000\n Cs Cs10 1.0000 0.1287 0.6216 0.0144 1.0000\n Cs Cs11 1.0000 0.3713 0.6216 0.5144 1.0000\n Ga Ga1 1.0000 0.9429 0.0678 0.8405 1.0000\n Ga Ga2 1.0000 0.4429 0.9322 0.6595 1.0000\n Ga Ga3 1.0000 0.0571 0.9322 0.1595 1.0000\n Ga Ga4 1.0000 0.5571 0.0678 0.3405 1.0000\n Se Se1 1.0000 0.3958 0.1357 0.3927 1.0000\n Se Se2 1.0000 0.8958 0.8643 0.1073 1.0000\n Se Se3 1.0000 0.6042 0.8643 0.6073 1.0000\n Se Se4 1.0000 0.1042 0.1357 0.8927 1.0000\n Se Se5 1.0000 0.6603 0.3455 0.1956 1.0000\n Se Se6 1.0000 0.1603 0.6545 0.3044 1.0000\n Se Se7 1.0000 0.3397 0.6545 0.8044 1.0000\n Se Se8 1.0000 0.8397 0.3455 0.6956 1.0000\n Se Se9 1.0000 0.5543 0.8891 0.2406 1.0000\n Se Se10 1.0000 0.0543 0.1109 0.2594 1.0000\n Se Se11 1.0000 0.4457 0.1109 0.7594 1.0000\n Se Se12 1.0000 0.9457 0.8891 0.7406 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GaTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1060\n_cell_length_b 9.2619\n_cell_length_c 10.7367\n_cell_angle_alpha 106.2435\n_cell_angle_beta 90.0000\n_cell_angle_gamma 102.8068\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga6 Te6'\n_cell_volume 381.4245\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.1384 0.2768 0.4152 1\n Ga Ga1 1 0.8616 0.7232 0.5848 1\n Ga Ga2 1 0.2373 0.4746 0.3029 1\n Ga Ga3 1 0.7627 0.5254 0.6971 1\n Ga Ga4 1 0.5623 0.1245 0.0831 1\n Ga Ga5 1 0.4377 0.8755 0.9169 1\n Te Te6 1 0.1522 0.3045 0.0549 1\n Te Te7 1 0.8478 0.6955 0.9451 1\n Te Te8 1 0.1645 0.3289 0.6716 1\n Te Te9 1 0.8355 0.6711 0.3284 1\n Te Te10 1 0.5429 0.0858 0.3234 1\n Te Te11 1 0.4571 0.9142 0.6766 1\n", + "output": "data_image0\n_chemical_formula_structural Ga6Te5\n_chemical_formula_sum \"Ga6 Te5\"\n_cell_length_a 4.1060\n_cell_length_b 9.2619\n_cell_length_c 10.7367\n_cell_angle_alpha 106.2435\n_cell_angle_beta 90.0000\n_cell_angle_gamma 102.8068\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.1384 0.2768 0.4152 1.0000\n Ga Ga2 1.0000 0.8616 0.7232 0.5848 1.0000\n Ga Ga3 1.0000 0.2373 0.4746 0.3029 1.0000\n Ga Ga4 1.0000 0.7627 0.5254 0.6971 1.0000\n Ga Ga5 1.0000 0.5623 0.1245 0.0831 1.0000\n Ga Ga6 1.0000 0.4377 0.8755 0.9169 1.0000\n Te Te1 1.0000 0.1522 0.3045 0.0549 1.0000\n Te Te2 1.0000 0.1645 0.3289 0.6716 1.0000\n Te Te3 1.0000 0.8355 0.6711 0.3284 1.0000\n Te Te4 1.0000 0.5429 0.0858 0.3234 1.0000\n Te Te5 1.0000 0.4571 0.9142 0.6766 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KDy(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9878\n_cell_length_b 10.4292\n_cell_length_c 12.8168\n_cell_angle_alpha 55.1245\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KDy(PO3)4\n_chemical_formula_sum 'K4 Dy4 P16 O48'\n_cell_volume 985.6071\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5679 0.7442 0.9602 1\n K K1 1 0.0679 0.2558 0.5398 1\n K K2 1 0.4321 0.2558 0.0398 1\n K K3 1 0.9321 0.7442 0.4602 1\n Dy Dy4 1 0.2261 0.8146 0.1848 1\n Dy Dy5 1 0.7261 0.1854 0.3152 1\n Dy Dy6 1 0.7739 0.1854 0.8152 1\n Dy Dy7 1 0.2739 0.8146 0.6848 1\n P P8 1 0.9745 0.5229 0.2256 1\n P P9 1 0.4745 0.4771 0.2744 1\n P P10 1 0.0255 0.4771 0.7744 1\n P P11 1 0.5255 0.5229 0.7256 1\n P P12 1 0.1097 0.6991 0.9782 1\n P P13 1 0.6097 0.3009 0.5218 1\n P P14 1 0.8903 0.3009 0.0218 1\n P P15 1 0.3903 0.6991 0.4782 1\n P P16 1 0.9090 0.8908 0.7572 1\n P P17 1 0.4090 0.1092 0.7428 1\n P P18 1 0.0910 0.1092 0.2428 1\n P P19 1 0.5910 0.8908 0.2572 1\n P P20 1 0.6712 0.8232 0.6366 1\n P P21 1 0.1712 0.1768 0.8634 1\n P P22 1 0.3288 0.1768 0.3634 1\n P P23 1 0.8288 0.8232 0.1366 1\n O O24 1 0.4066 0.6367 0.1935 1\n O O25 1 0.9066 0.3633 0.3065 1\n O O26 1 0.5934 0.3633 0.8065 1\n O O27 1 0.0934 0.6367 0.6935 1\n O O28 1 0.0851 0.5673 0.2882 1\n O O29 1 0.5851 0.4327 0.2118 1\n O O30 1 0.9149 0.4327 0.7118 1\n O O31 1 0.4149 0.5673 0.7882 1\n O O32 1 0.0470 0.5380 0.1027 1\n O O33 1 0.5470 0.4620 0.3973 1\n O O34 1 0.9530 0.4620 0.8973 1\n O O35 1 0.4530 0.5380 0.6027 1\n O O36 1 0.8418 0.6520 0.1622 1\n O O37 1 0.3418 0.3480 0.3378 1\n O O38 1 0.1582 0.3480 0.8378 1\n O O39 1 0.6582 0.6520 0.6622 1\n O O40 1 0.1655 0.7989 0.0192 1\n O O41 1 0.6655 0.2011 0.4808 1\n O O42 1 0.8345 0.2011 0.9808 1\n O O43 1 0.3345 0.7989 0.5192 1\n O O44 1 0.2120 0.6637 0.9051 1\n O O45 1 0.7120 0.3363 0.5949 1\n O O46 1 0.7880 0.3363 0.0949 1\n O O47 1 0.2880 0.6637 0.4051 1\n O O48 1 0.9527 0.7680 0.9039 1\n O O49 1 0.4527 0.2320 0.5961 1\n O O50 1 0.0473 0.2320 0.0961 1\n O O51 1 0.5473 0.7680 0.4039 1\n O O52 1 0.3249 0.9755 0.7582 1\n O O53 1 0.8249 0.0245 0.7418 1\n O O54 1 0.6751 0.0245 0.2418 1\n O O55 1 0.1751 0.9755 0.2582 1\n O O56 1 0.0418 0.9271 0.6735 1\n O O57 1 0.5418 0.0729 0.8265 1\n O O58 1 0.9582 0.0729 0.3265 1\n O O59 1 0.4582 0.9271 0.1735 1\n O O60 1 0.7923 0.7802 0.7461 1\n O O61 1 0.2923 0.2198 0.7539 1\n O O62 1 0.2077 0.2198 0.2539 1\n O O63 1 0.7077 0.7802 0.2461 1\n O O64 1 0.7395 0.9278 0.5074 1\n O O65 1 0.2395 0.0722 0.9926 1\n O O66 1 0.2605 0.0722 0.4926 1\n O O67 1 0.7605 0.9278 0.0074 1\n O O68 1 0.5291 0.8652 0.6716 1\n O O69 1 0.0291 0.1348 0.8284 1\n O O70 1 0.4709 0.1348 0.3284 1\n O O71 1 0.9709 0.8652 0.1716 1\n", + "output": "data_image0\n_chemical_formula_structural K4Dy4P16O47\n_chemical_formula_sum \"K4 Dy4 P16 O47\"\n_cell_length_a 8.9878\n_cell_length_b 10.4292\n_cell_length_c 12.8168\n_cell_angle_alpha 55.1245\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5679 0.7442 0.9602 1.0000\n K K2 1.0000 0.0679 0.2558 0.5398 1.0000\n K K3 1.0000 0.4321 0.2558 0.0398 1.0000\n K K4 1.0000 0.9321 0.7442 0.4602 1.0000\n Dy Dy1 1.0000 0.2261 0.8146 0.1848 1.0000\n Dy Dy2 1.0000 0.7261 0.1854 0.3152 1.0000\n Dy Dy3 1.0000 0.7739 0.1854 0.8152 1.0000\n Dy Dy4 1.0000 0.2739 0.8146 0.6848 1.0000\n P P1 1.0000 0.9745 0.5229 0.2256 1.0000\n P P2 1.0000 0.4745 0.4771 0.2744 1.0000\n P P3 1.0000 0.0255 0.4771 0.7744 1.0000\n P P4 1.0000 0.5255 0.5229 0.7256 1.0000\n P P5 1.0000 0.1097 0.6991 0.9782 1.0000\n P P6 1.0000 0.6097 0.3009 0.5218 1.0000\n P P7 1.0000 0.8903 0.3009 0.0218 1.0000\n P P8 1.0000 0.3903 0.6991 0.4782 1.0000\n P P9 1.0000 0.9090 0.8908 0.7572 1.0000\n P P10 1.0000 0.4090 0.1092 0.7428 1.0000\n P P11 1.0000 0.0910 0.1092 0.2428 1.0000\n P P12 1.0000 0.5910 0.8908 0.2572 1.0000\n P P13 1.0000 0.6712 0.8232 0.6366 1.0000\n P P14 1.0000 0.1712 0.1768 0.8634 1.0000\n P P15 1.0000 0.3288 0.1768 0.3634 1.0000\n P P16 1.0000 0.8288 0.8232 0.1366 1.0000\n O O1 1.0000 0.4066 0.6367 0.1935 1.0000\n O O2 1.0000 0.9066 0.3633 0.3065 1.0000\n O O3 1.0000 0.5934 0.3633 0.8065 1.0000\n O O4 1.0000 0.0934 0.6367 0.6935 1.0000\n O O5 1.0000 0.0851 0.5673 0.2882 1.0000\n O O6 1.0000 0.9149 0.4327 0.7118 1.0000\n O O7 1.0000 0.4149 0.5673 0.7882 1.0000\n O O8 1.0000 0.0470 0.5380 0.1027 1.0000\n O O9 1.0000 0.5470 0.4620 0.3973 1.0000\n O O10 1.0000 0.9530 0.4620 0.8973 1.0000\n O O11 1.0000 0.4530 0.5380 0.6027 1.0000\n O O12 1.0000 0.8418 0.6520 0.1622 1.0000\n O O13 1.0000 0.3418 0.3480 0.3378 1.0000\n O O14 1.0000 0.1582 0.3480 0.8378 1.0000\n O O15 1.0000 0.6582 0.6520 0.6622 1.0000\n O O16 1.0000 0.1655 0.7989 0.0192 1.0000\n O O17 1.0000 0.6655 0.2011 0.4808 1.0000\n O O18 1.0000 0.8345 0.2011 0.9808 1.0000\n O O19 1.0000 0.3345 0.7989 0.5192 1.0000\n O O20 1.0000 0.2120 0.6637 0.9051 1.0000\n O O21 1.0000 0.7120 0.3363 0.5949 1.0000\n O O22 1.0000 0.7880 0.3363 0.0949 1.0000\n O O23 1.0000 0.2880 0.6637 0.4051 1.0000\n O O24 1.0000 0.9527 0.7680 0.9039 1.0000\n O O25 1.0000 0.4527 0.2320 0.5961 1.0000\n O O26 1.0000 0.0473 0.2320 0.0961 1.0000\n O O27 1.0000 0.5473 0.7680 0.4039 1.0000\n O O28 1.0000 0.3249 0.9755 0.7582 1.0000\n O O29 1.0000 0.8249 0.0245 0.7418 1.0000\n O O30 1.0000 0.6751 0.0245 0.2418 1.0000\n O O31 1.0000 0.1751 0.9755 0.2582 1.0000\n O O32 1.0000 0.0418 0.9271 0.6735 1.0000\n O O33 1.0000 0.5418 0.0729 0.8265 1.0000\n O O34 1.0000 0.9582 0.0729 0.3265 1.0000\n O O35 1.0000 0.4582 0.9271 0.1735 1.0000\n O O36 1.0000 0.7923 0.7802 0.7461 1.0000\n O O37 1.0000 0.2923 0.2198 0.7539 1.0000\n O O38 1.0000 0.2077 0.2198 0.2539 1.0000\n O O39 1.0000 0.7077 0.7802 0.2461 1.0000\n O O40 1.0000 0.7395 0.9278 0.5074 1.0000\n O O41 1.0000 0.2395 0.0722 0.9926 1.0000\n O O42 1.0000 0.2605 0.0722 0.4926 1.0000\n O O43 1.0000 0.7605 0.9278 0.0074 1.0000\n O O44 1.0000 0.5291 0.8652 0.6716 1.0000\n O O45 1.0000 0.0291 0.1348 0.8284 1.0000\n O O46 1.0000 0.4709 0.1348 0.3284 1.0000\n O O47 1.0000 0.9709 0.8652 0.1716 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_ScP(H2O3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3376\n_cell_length_b 5.4785\n_cell_length_c 10.4089\n_cell_angle_alpha 59.8908\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScP(H2O3)2\n_chemical_formula_sum 'Sc4 P4 H16 O24'\n_cell_volume 509.9576\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.3305 0.1109 0.3003 1\n Sc Sc1 1 0.8305 0.8891 0.1997 1\n Sc Sc2 1 0.6695 0.8891 0.6997 1\n Sc Sc3 1 0.1695 0.1109 0.8003 1\n P P4 1 0.1500 0.7252 0.1817 1\n P P5 1 0.6500 0.2748 0.3183 1\n P P6 1 0.8500 0.2748 0.8183 1\n P P7 1 0.3500 0.7252 0.6817 1\n H H8 1 0.5506 0.8939 0.2692 1\n H H9 1 0.0506 0.1061 0.2308 1\n H H10 1 0.4494 0.1061 0.7308 1\n H H11 1 0.9494 0.8939 0.7692 1\n H H12 1 0.4622 0.6252 0.3030 1\n H H13 1 0.9621 0.3748 0.1970 1\n H H14 1 0.5379 0.3748 0.6970 1\n H H15 1 0.0379 0.6252 0.8030 1\n H H16 1 0.3369 0.3416 0.9806 1\n H H17 1 0.8369 0.6584 0.5194 1\n H H18 1 0.6631 0.6584 0.0194 1\n H H19 1 0.1631 0.3416 0.4806 1\n H H20 1 0.3180 0.5767 0.0239 1\n H H21 1 0.8180 0.4233 0.4761 1\n H H22 1 0.6820 0.4233 0.9761 1\n H H23 1 0.1820 0.5767 0.5239 1\n O O24 1 0.1818 0.9154 0.2490 1\n O O25 1 0.6818 0.0846 0.2510 1\n O O26 1 0.8182 0.0846 0.7510 1\n O O27 1 0.3182 0.9154 0.7490 1\n O O28 1 0.2099 0.8506 0.0246 1\n O O29 1 0.7099 0.1494 0.4754 1\n O O30 1 0.7901 0.1494 0.9754 1\n O O31 1 0.2901 0.8506 0.5246 1\n O O32 1 0.2082 0.4274 0.2844 1\n O O33 1 0.7082 0.5726 0.2156 1\n O O34 1 0.7918 0.5726 0.7156 1\n O O35 1 0.2918 0.4274 0.7844 1\n O O36 1 0.0005 0.7030 0.1751 1\n O O37 1 0.5005 0.2970 0.3249 1\n O O38 1 0.9995 0.2970 0.8249 1\n O O39 1 0.4995 0.7030 0.6751 1\n O O40 1 0.4598 0.8211 0.2858 1\n O O41 1 0.9598 0.1789 0.2142 1\n O O42 1 0.5402 0.1789 0.7142 1\n O O43 1 0.0402 0.8211 0.7858 1\n O O44 1 0.3537 0.3855 0.0602 1\n O O45 1 0.8537 0.6145 0.4398 1\n O O46 1 0.6463 0.6145 0.9398 1\n O O47 1 0.1463 0.3855 0.5602 1\n", + "output": "data_image0\n_chemical_formula_structural Sc4P4H16O23\n_chemical_formula_sum \"Sc4 P4 H16 O23\"\n_cell_length_a 10.3376\n_cell_length_b 5.4785\n_cell_length_c 10.4089\n_cell_angle_alpha 59.8908\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.3305 0.1109 0.3003 1.0000\n Sc Sc2 1.0000 0.8305 0.8891 0.1997 1.0000\n Sc Sc3 1.0000 0.6695 0.8891 0.6997 1.0000\n Sc Sc4 1.0000 0.1695 0.1109 0.8003 1.0000\n P P1 1.0000 0.1500 0.7252 0.1817 1.0000\n P P2 1.0000 0.6500 0.2748 0.3183 1.0000\n P P3 1.0000 0.8500 0.2748 0.8183 1.0000\n P P4 1.0000 0.3500 0.7252 0.6817 1.0000\n H H1 1.0000 0.5506 0.8939 0.2692 1.0000\n H H2 1.0000 0.0506 0.1061 0.2308 1.0000\n H H3 1.0000 0.4494 0.1061 0.7308 1.0000\n H H4 1.0000 0.9494 0.8939 0.7692 1.0000\n H H5 1.0000 0.4621 0.6252 0.3030 1.0000\n H H6 1.0000 0.9621 0.3748 0.1970 1.0000\n H H7 1.0000 0.5379 0.3748 0.6970 1.0000\n H H8 1.0000 0.0379 0.6252 0.8030 1.0000\n H H9 1.0000 0.3369 0.3416 0.9806 1.0000\n H H10 1.0000 0.8369 0.6584 0.5194 1.0000\n H H11 1.0000 0.6631 0.6584 0.0194 1.0000\n H H12 1.0000 0.1631 0.3416 0.4806 1.0000\n H H13 1.0000 0.3180 0.5767 0.0239 1.0000\n H H14 1.0000 0.8180 0.4233 0.4761 1.0000\n H H15 1.0000 0.6820 0.4233 0.9761 1.0000\n H H16 1.0000 0.1820 0.5767 0.5239 1.0000\n O O1 1.0000 0.1818 0.9154 0.2490 1.0000\n O O2 1.0000 0.6818 0.0846 0.2510 1.0000\n O O3 1.0000 0.8182 0.0846 0.7510 1.0000\n O O4 1.0000 0.3182 0.9154 0.7490 1.0000\n O O5 1.0000 0.2099 0.8506 0.0246 1.0000\n O O6 1.0000 0.7099 0.1494 0.4754 1.0000\n O O7 1.0000 0.2901 0.8506 0.5246 1.0000\n O O8 1.0000 0.2082 0.4274 0.2844 1.0000\n O O9 1.0000 0.7082 0.5726 0.2156 1.0000\n O O10 1.0000 0.7918 0.5726 0.7156 1.0000\n O O11 1.0000 0.2918 0.4274 0.7844 1.0000\n O O12 1.0000 0.0005 0.7030 0.1751 1.0000\n O O13 1.0000 0.5005 0.2970 0.3249 1.0000\n O O14 1.0000 0.9995 0.2970 0.8249 1.0000\n O O15 1.0000 0.4995 0.7030 0.6751 1.0000\n O O16 1.0000 0.4598 0.8211 0.2858 1.0000\n O O17 1.0000 0.9598 0.1789 0.2142 1.0000\n O O18 1.0000 0.5402 0.1789 0.7142 1.0000\n O O19 1.0000 0.0402 0.8211 0.7858 1.0000\n O O20 1.0000 0.3537 0.3855 0.0602 1.0000\n O O21 1.0000 0.8537 0.6145 0.4398 1.0000\n O O22 1.0000 0.6463 0.6145 0.9398 1.0000\n O O23 1.0000 0.1463 0.3855 0.5602 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 56 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca2P2H8O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 25.2754\n_cell_length_b 5.9733\n_cell_length_c 6.9648\n_cell_angle_alpha 70.2843\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2P2H8O11\n_chemical_formula_sum 'Ca8 P8 H32 O44'\n_cell_volume 989.8823\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2946 0.8937 0.6023 1\n Ca Ca1 1 0.7054 0.1063 0.3977 1\n Ca Ca2 1 0.9576 0.8049 0.3952 1\n Ca Ca3 1 0.2054 0.8937 0.1023 1\n Ca Ca4 1 0.7946 0.1063 0.8977 1\n Ca Ca5 1 0.5424 0.8049 0.8952 1\n Ca Ca6 1 0.4576 0.1951 0.1048 1\n Ca Ca7 1 0.0424 0.1951 0.6048 1\n P P8 1 0.3333 0.9239 0.0899 1\n P P9 1 0.8333 0.0761 0.4101 1\n P P10 1 0.6667 0.0761 0.9101 1\n P P11 1 0.4186 0.8066 0.8550 1\n P P12 1 0.9186 0.1934 0.6450 1\n P P13 1 0.0814 0.8066 0.3550 1\n P P14 1 0.1667 0.9239 0.5899 1\n P P15 1 0.5814 0.1934 0.1450 1\n H H16 1 0.1871 0.4663 0.8650 1\n H H17 1 0.1733 0.3873 0.3703 1\n H H18 1 0.7324 0.6170 0.1953 1\n H H19 1 0.2324 0.3830 0.3047 1\n H H20 1 0.7676 0.6170 0.6953 1\n H H21 1 0.0741 0.8027 0.9882 1\n H H22 1 0.5770 0.7870 0.4892 1\n H H23 1 0.0770 0.2130 0.0108 1\n H H24 1 0.6733 0.6127 0.1297 1\n H H25 1 0.4259 0.8027 0.4882 1\n H H26 1 0.9230 0.7870 0.9892 1\n H H27 1 0.5133 0.2419 0.5440 1\n H H28 1 0.1706 0.2826 0.7540 1\n H H29 1 0.8129 0.5337 0.1350 1\n H H30 1 0.5741 0.1973 0.5118 1\n H H31 1 0.9867 0.2419 0.0440 1\n H H32 1 0.8294 0.7174 0.2460 1\n H H33 1 0.6871 0.5337 0.6350 1\n H H34 1 0.0133 0.7581 0.9560 1\n H H35 1 0.9259 0.1973 0.0118 1\n H H36 1 0.5566 0.5197 0.6035 1\n H H37 1 0.4434 0.4803 0.3965 1\n H H38 1 0.3129 0.4663 0.3650 1\n H H39 1 0.3294 0.2826 0.2540 1\n H H40 1 0.4867 0.7581 0.4560 1\n H H41 1 0.4230 0.2130 0.5108 1\n H H42 1 0.0566 0.4803 0.8965 1\n H H43 1 0.9434 0.5197 0.1035 1\n H H44 1 0.8267 0.6127 0.6297 1\n H H45 1 0.2676 0.3830 0.8047 1\n H H46 1 0.6706 0.7174 0.7460 1\n H H47 1 0.3267 0.3873 0.8703 1\n O O48 1 0.0518 0.3101 0.9082 1\n O O49 1 0.3111 0.7876 0.3017 1\n O O50 1 0.3625 0.1539 0.0803 1\n O O51 1 0.3866 0.8903 0.6557 1\n O O52 1 0.9518 0.2153 0.1141 1\n O O53 1 0.0438 0.0014 0.3701 1\n O O54 1 0.7008 0.5149 0.2210 1\n O O55 1 0.3076 0.3007 0.3666 1\n O O56 1 0.4482 0.3101 0.4082 1\n O O57 1 0.5438 0.9986 0.1299 1\n O O58 1 0.0482 0.7847 0.8859 1\n O O59 1 0.2992 0.4851 0.7790 1\n O O60 1 0.2008 0.4851 0.2790 1\n O O61 1 0.8766 0.2550 0.4557 1\n O O62 1 0.7900 0.0346 0.5739 1\n O O63 1 0.9562 0.9986 0.6299 1\n O O64 1 0.6889 0.2124 0.6983 1\n O O65 1 0.2100 0.9654 0.4261 1\n O O66 1 0.0501 0.5790 0.3877 1\n O O67 1 0.7100 0.0346 0.0739 1\n O O68 1 0.1134 0.8903 0.1557 1\n O O69 1 0.8076 0.6993 0.1334 1\n O O70 1 0.6234 0.2550 0.9557 1\n O O71 1 0.1924 0.3007 0.8666 1\n O O72 1 0.6375 0.8461 0.9197 1\n O O73 1 0.9482 0.6898 0.0918 1\n O O74 1 0.1234 0.7450 0.5443 1\n O O75 1 0.6924 0.6993 0.6334 1\n O O76 1 0.2900 0.9654 0.9261 1\n O O77 1 0.4499 0.5790 0.8877 1\n O O78 1 0.3766 0.7450 0.0443 1\n O O79 1 0.5518 0.6898 0.5918 1\n O O80 1 0.8111 0.2124 0.1983 1\n O O81 1 0.7992 0.5149 0.7210 1\n O O82 1 0.8625 0.8461 0.4197 1\n O O83 1 0.5501 0.4210 0.1123 1\n O O84 1 0.4518 0.7847 0.3859 1\n O O85 1 0.4562 0.0014 0.8701 1\n O O86 1 0.1889 0.7876 0.8017 1\n O O87 1 0.6134 0.1097 0.3443 1\n O O88 1 0.9499 0.4210 0.6123 1\n O O89 1 0.1375 0.1539 0.5803 1\n O O90 1 0.5482 0.2153 0.6141 1\n O O91 1 0.8866 0.1097 0.8443 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8P8H32O43\n_chemical_formula_sum \"Ca8 P8 H32 O43\"\n_cell_length_a 25.2754\n_cell_length_b 5.9733\n_cell_length_c 6.9648\n_cell_angle_alpha 70.2843\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2946 0.8937 0.6023 1.0000\n Ca Ca2 1.0000 0.7054 0.1063 0.3977 1.0000\n Ca Ca3 1.0000 0.9576 0.8049 0.3952 1.0000\n Ca Ca4 1.0000 0.2054 0.8937 0.1023 1.0000\n Ca Ca5 1.0000 0.7946 0.1063 0.8977 1.0000\n Ca Ca6 1.0000 0.5424 0.8049 0.8952 1.0000\n Ca Ca7 1.0000 0.4576 0.1951 0.1048 1.0000\n Ca Ca8 1.0000 0.0424 0.1951 0.6048 1.0000\n P P1 1.0000 0.3333 0.9239 0.0899 1.0000\n P P2 1.0000 0.8333 0.0761 0.4101 1.0000\n P P3 1.0000 0.6667 0.0761 0.9101 1.0000\n P P4 1.0000 0.4186 0.8066 0.8550 1.0000\n P P5 1.0000 0.9186 0.1934 0.6450 1.0000\n P P6 1.0000 0.0814 0.8066 0.3550 1.0000\n P P7 1.0000 0.1667 0.9239 0.5899 1.0000\n P P8 1.0000 0.5814 0.1934 0.1450 1.0000\n H H1 1.0000 0.1871 0.4663 0.8650 1.0000\n H H2 1.0000 0.1733 0.3873 0.3703 1.0000\n H H3 1.0000 0.7324 0.6170 0.1953 1.0000\n H H4 1.0000 0.2324 0.3830 0.3047 1.0000\n H H5 1.0000 0.7676 0.6170 0.6953 1.0000\n H H6 1.0000 0.0741 0.8027 0.9882 1.0000\n H H7 1.0000 0.5770 0.7870 0.4892 1.0000\n H H8 1.0000 0.0770 0.2130 0.0108 1.0000\n H H9 1.0000 0.6733 0.6127 0.1297 1.0000\n H H10 1.0000 0.4259 0.8027 0.4882 1.0000\n H H11 1.0000 0.9230 0.7870 0.9892 1.0000\n H H12 1.0000 0.5133 0.2419 0.5440 1.0000\n H H13 1.0000 0.1706 0.2826 0.7540 1.0000\n H H14 1.0000 0.8129 0.5337 0.1350 1.0000\n H H15 1.0000 0.5741 0.1973 0.5118 1.0000\n H H16 1.0000 0.9867 0.2419 0.0440 1.0000\n H H17 1.0000 0.8294 0.7174 0.2460 1.0000\n H H18 1.0000 0.6871 0.5337 0.6350 1.0000\n H H19 1.0000 0.0133 0.7581 0.9560 1.0000\n H H20 1.0000 0.9259 0.1973 0.0118 1.0000\n H H21 1.0000 0.5566 0.5197 0.6035 1.0000\n H H22 1.0000 0.4434 0.4803 0.3965 1.0000\n H H23 1.0000 0.3129 0.4663 0.3650 1.0000\n H H24 1.0000 0.3294 0.2826 0.2540 1.0000\n H H25 1.0000 0.4867 0.7581 0.4560 1.0000\n H H26 1.0000 0.4230 0.2130 0.5108 1.0000\n H H27 1.0000 0.0566 0.4803 0.8965 1.0000\n H H28 1.0000 0.9434 0.5197 0.1035 1.0000\n H H29 1.0000 0.8267 0.6127 0.6297 1.0000\n H H30 1.0000 0.2676 0.3830 0.8047 1.0000\n H H31 1.0000 0.6706 0.7174 0.7460 1.0000\n H H32 1.0000 0.3267 0.3873 0.8703 1.0000\n O O1 1.0000 0.0518 0.3102 0.9082 1.0000\n O O2 1.0000 0.3111 0.7876 0.3017 1.0000\n O O3 1.0000 0.3625 0.1539 0.0803 1.0000\n O O4 1.0000 0.3866 0.8903 0.6557 1.0000\n O O5 1.0000 0.9518 0.2153 0.1141 1.0000\n O O6 1.0000 0.0438 0.0014 0.3701 1.0000\n O O7 1.0000 0.7008 0.5149 0.2210 1.0000\n O O8 1.0000 0.3076 0.3007 0.3666 1.0000\n O O9 1.0000 0.5438 0.9986 0.1299 1.0000\n O O10 1.0000 0.0482 0.7847 0.8859 1.0000\n O O11 1.0000 0.2992 0.4851 0.7790 1.0000\n O O12 1.0000 0.2008 0.4851 0.2790 1.0000\n O O13 1.0000 0.8766 0.2550 0.4557 1.0000\n O O14 1.0000 0.7900 0.0346 0.5739 1.0000\n O O15 1.0000 0.9562 0.9986 0.6299 1.0000\n O O16 1.0000 0.6889 0.2124 0.6983 1.0000\n O O17 1.0000 0.2100 0.9654 0.4261 1.0000\n O O18 1.0000 0.0501 0.5790 0.3877 1.0000\n O O19 1.0000 0.7100 0.0346 0.0739 1.0000\n O O20 1.0000 0.1134 0.8903 0.1557 1.0000\n O O21 1.0000 0.8076 0.6993 0.1334 1.0000\n O O22 1.0000 0.6234 0.2550 0.9557 1.0000\n O O23 1.0000 0.1924 0.3007 0.8666 1.0000\n O O24 1.0000 0.6375 0.8461 0.9197 1.0000\n O O25 1.0000 0.9482 0.6898 0.0918 1.0000\n O O26 1.0000 0.1234 0.7450 0.5443 1.0000\n O O27 1.0000 0.6924 0.6993 0.6334 1.0000\n O O28 1.0000 0.2900 0.9654 0.9261 1.0000\n O O29 1.0000 0.4499 0.5790 0.8877 1.0000\n O O30 1.0000 0.3766 0.7450 0.0443 1.0000\n O O31 1.0000 0.5518 0.6898 0.5918 1.0000\n O O32 1.0000 0.8111 0.2124 0.1983 1.0000\n O O33 1.0000 0.7992 0.5149 0.7210 1.0000\n O O34 1.0000 0.8625 0.8461 0.4197 1.0000\n O O35 1.0000 0.5501 0.4210 0.1123 1.0000\n O O36 1.0000 0.4518 0.7847 0.3859 1.0000\n O O37 1.0000 0.4562 0.0014 0.8701 1.0000\n O O38 1.0000 0.1889 0.7876 0.8017 1.0000\n O O39 1.0000 0.6134 0.1097 0.3443 1.0000\n O O40 1.0000 0.9499 0.4210 0.6123 1.0000\n O O41 1.0000 0.1375 0.1539 0.5803 1.0000\n O O42 1.0000 0.5482 0.2153 0.6141 1.0000\n O O43 1.0000 0.8866 0.1097 0.8443 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3Tb2(PS4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4354\n_cell_length_b 12.7838\n_cell_length_c 19.4619\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Tb2(PS4)4\n_chemical_formula_sum 'Ba12 Tb8 P16 S64'\n_cell_volume 2596.2952\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2896 0.1073 0.2728 1\n Ba Ba1 1 0.1166 0.2500 0.0000 1\n Ba Ba2 1 0.2104 0.6073 0.2272 1\n Ba Ba3 1 0.6166 0.2500 0.5000 1\n Ba Ba4 1 0.7104 0.6073 0.2728 1\n Ba Ba5 1 0.2104 0.8927 0.7728 1\n Ba Ba6 1 0.7896 0.3927 0.7728 1\n Ba Ba7 1 0.7896 0.1073 0.2272 1\n Ba Ba8 1 0.8834 0.7500 0.0000 1\n Ba Ba9 1 0.7104 0.8927 0.7272 1\n Ba Ba10 1 0.2896 0.3927 0.7272 1\n Ba Ba11 1 0.3834 0.7500 0.5000 1\n Tb Tb12 1 0.3716 0.6126 0.9265 1\n Tb Tb13 1 0.6284 0.3874 0.0735 1\n Tb Tb14 1 0.1284 0.3874 0.4265 1\n Tb Tb15 1 0.1284 0.1126 0.5735 1\n Tb Tb16 1 0.8716 0.6126 0.5735 1\n Tb Tb17 1 0.6284 0.1126 0.9265 1\n Tb Tb18 1 0.3716 0.8874 0.0735 1\n Tb Tb19 1 0.8716 0.8874 0.4265 1\n P P20 1 0.9961 0.1399 0.3977 1\n P P21 1 0.4961 0.3601 0.8977 1\n P P22 1 0.9961 0.3601 0.6023 1\n P P23 1 0.5039 0.8601 0.8977 1\n P P24 1 0.4371 0.0486 0.6310 1\n P P25 1 0.0039 0.8601 0.6023 1\n P P26 1 0.0039 0.6399 0.3977 1\n P P27 1 0.0629 0.5486 0.8690 1\n P P28 1 0.9371 0.0486 0.8690 1\n P P29 1 0.4371 0.4514 0.3690 1\n P P30 1 0.5039 0.6399 0.1023 1\n P P31 1 0.5629 0.9514 0.3690 1\n P P32 1 0.0629 0.9514 0.1310 1\n P P33 1 0.4961 0.1399 0.1023 1\n P P34 1 0.9371 0.4514 0.1310 1\n P P35 1 0.5629 0.5486 0.6310 1\n S S36 1 0.5640 0.7303 0.8488 1\n S S37 1 0.0048 0.0148 0.3329 1\n S S38 1 0.3857 0.6059 0.6497 1\n S S39 1 0.5640 0.7697 0.1512 1\n S S40 1 0.7083 0.8868 0.3087 1\n S S41 1 0.6143 0.3941 0.3503 1\n S S42 1 0.8885 0.0992 0.4829 1\n S S43 1 0.9360 0.2303 0.6512 1\n S S44 1 0.1797 0.3311 0.5682 1\n S S45 1 0.5048 0.0148 0.1671 1\n S S46 1 0.8805 0.4143 0.0326 1\n S S47 1 0.3805 0.4143 0.4674 1\n S S48 1 0.2083 0.8868 0.1913 1\n S S49 1 0.8857 0.8941 0.1497 1\n S S50 1 0.5692 0.3883 0.6470 1\n S S51 1 0.0692 0.1117 0.1470 1\n S S52 1 0.9308 0.8883 0.8530 1\n S S53 1 0.4308 0.8883 0.6470 1\n S S54 1 0.6143 0.1059 0.6497 1\n S S55 1 0.9952 0.5148 0.3329 1\n S S56 1 0.6195 0.9143 0.4674 1\n S S57 1 0.8805 0.0857 0.9674 1\n S S58 1 0.6797 0.1689 0.0682 1\n S S59 1 0.4308 0.6117 0.3530 1\n S S60 1 0.2917 0.3868 0.3087 1\n S S61 1 0.7917 0.3868 0.1913 1\n S S62 1 0.8885 0.4008 0.5171 1\n S S63 1 0.6797 0.3311 0.9318 1\n S S64 1 0.1797 0.1689 0.4318 1\n S S65 1 0.7083 0.6132 0.6913 1\n S S66 1 0.4952 0.5148 0.1671 1\n S S67 1 0.9952 0.9852 0.6671 1\n S S68 1 0.1115 0.5992 0.4829 1\n S S69 1 0.6115 0.5992 0.0171 1\n S S70 1 0.0640 0.7697 0.3488 1\n S S71 1 0.5048 0.4852 0.8329 1\n S S72 1 0.1195 0.5857 0.9674 1\n S S73 1 0.1195 0.9143 0.0326 1\n S S74 1 0.1115 0.9008 0.5171 1\n S S75 1 0.1143 0.3941 0.1497 1\n S S76 1 0.4360 0.2303 0.8488 1\n S S77 1 0.8857 0.6059 0.8503 1\n S S78 1 0.2083 0.6132 0.8087 1\n S S79 1 0.8203 0.6689 0.4318 1\n S S80 1 0.9360 0.2697 0.3488 1\n S S81 1 0.3885 0.4008 0.9829 1\n S S82 1 0.0048 0.4852 0.6671 1\n S S83 1 0.3805 0.0857 0.5326 1\n S S84 1 0.4952 0.9852 0.8329 1\n S S85 1 0.9308 0.6117 0.1470 1\n S S86 1 0.3203 0.6689 0.0682 1\n S S87 1 0.3885 0.0992 0.0171 1\n S S88 1 0.6195 0.5857 0.5326 1\n S S89 1 0.6115 0.9008 0.9829 1\n S S90 1 0.2917 0.1132 0.6913 1\n S S91 1 0.5692 0.1117 0.3530 1\n S S92 1 0.4360 0.2697 0.1512 1\n S S93 1 0.0640 0.7303 0.6512 1\n S S94 1 0.1143 0.1059 0.8503 1\n S S95 1 0.0692 0.3883 0.8530 1\n S S96 1 0.3857 0.8941 0.3503 1\n S S97 1 0.7917 0.1132 0.8087 1\n S S98 1 0.3203 0.8311 0.9318 1\n S S99 1 0.8203 0.8311 0.5682 1\n", + "output": "data_image0\n_chemical_formula_structural Ba12Tb8P15S64\n_chemical_formula_sum \"Ba12 Tb8 P15 S64\"\n_cell_length_a 10.4354\n_cell_length_b 12.7838\n_cell_length_c 19.4619\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2896 0.1073 0.2728 1.0000\n Ba Ba2 1.0000 0.1166 0.2500 0.0000 1.0000\n Ba Ba3 1.0000 0.2104 0.6073 0.2272 1.0000\n Ba Ba4 1.0000 0.6166 0.2500 0.5000 1.0000\n Ba Ba5 1.0000 0.7104 0.6073 0.2728 1.0000\n Ba Ba6 1.0000 0.2104 0.8927 0.7728 1.0000\n Ba Ba7 1.0000 0.7896 0.3927 0.7728 1.0000\n Ba Ba8 1.0000 0.7896 0.1073 0.2272 1.0000\n Ba Ba9 1.0000 0.8834 0.7500 0.0000 1.0000\n Ba Ba10 1.0000 0.7104 0.8927 0.7272 1.0000\n Ba Ba11 1.0000 0.2896 0.3927 0.7272 1.0000\n Ba Ba12 1.0000 0.3834 0.7500 0.5000 1.0000\n Tb Tb1 1.0000 0.3716 0.6126 0.9265 1.0000\n Tb Tb2 1.0000 0.6284 0.3874 0.0735 1.0000\n Tb Tb3 1.0000 0.1284 0.3874 0.4265 1.0000\n Tb Tb4 1.0000 0.1284 0.1126 0.5735 1.0000\n Tb Tb5 1.0000 0.8716 0.6126 0.5735 1.0000\n Tb Tb6 1.0000 0.6284 0.1126 0.9265 1.0000\n Tb Tb7 1.0000 0.3716 0.8874 0.0735 1.0000\n Tb Tb8 1.0000 0.8716 0.8874 0.4265 1.0000\n P P1 1.0000 0.9961 0.1399 0.3977 1.0000\n P P2 1.0000 0.4961 0.3601 0.8977 1.0000\n P P3 1.0000 0.9961 0.3601 0.6023 1.0000\n P P4 1.0000 0.5039 0.8601 0.8977 1.0000\n P P5 1.0000 0.4371 0.0486 0.6310 1.0000\n P P6 1.0000 0.0039 0.8601 0.6023 1.0000\n P P7 1.0000 0.0039 0.6399 0.3977 1.0000\n P P8 1.0000 0.0629 0.5486 0.8690 1.0000\n P P9 1.0000 0.9371 0.0486 0.8690 1.0000\n P P10 1.0000 0.4371 0.4514 0.3690 1.0000\n P P11 1.0000 0.5629 0.9514 0.3690 1.0000\n P P12 1.0000 0.0629 0.9514 0.1310 1.0000\n P P13 1.0000 0.4961 0.1399 0.1023 1.0000\n P P14 1.0000 0.9371 0.4514 0.1310 1.0000\n P P15 1.0000 0.5629 0.5486 0.6310 1.0000\n S S1 1.0000 0.5640 0.7303 0.8488 1.0000\n S S2 1.0000 0.0048 0.0148 0.3329 1.0000\n S S3 1.0000 0.3857 0.6059 0.6497 1.0000\n S S4 1.0000 0.5640 0.7697 0.1512 1.0000\n S S5 1.0000 0.7083 0.8868 0.3087 1.0000\n S S6 1.0000 0.6143 0.3941 0.3503 1.0000\n S S7 1.0000 0.8885 0.0992 0.4829 1.0000\n S S8 1.0000 0.9360 0.2303 0.6512 1.0000\n S S9 1.0000 0.1797 0.3311 0.5682 1.0000\n S S10 1.0000 0.5048 0.0148 0.1671 1.0000\n S S11 1.0000 0.8805 0.4143 0.0326 1.0000\n S S12 1.0000 0.3805 0.4143 0.4674 1.0000\n S S13 1.0000 0.2083 0.8868 0.1913 1.0000\n S S14 1.0000 0.8857 0.8941 0.1497 1.0000\n S S15 1.0000 0.5692 0.3883 0.6470 1.0000\n S S16 1.0000 0.0692 0.1117 0.1470 1.0000\n S S17 1.0000 0.9308 0.8883 0.8530 1.0000\n S S18 1.0000 0.4308 0.8883 0.6470 1.0000\n S S19 1.0000 0.6143 0.1059 0.6497 1.0000\n S S20 1.0000 0.9952 0.5148 0.3329 1.0000\n S S21 1.0000 0.6195 0.9143 0.4674 1.0000\n S S22 1.0000 0.8805 0.0857 0.9674 1.0000\n S S23 1.0000 0.6797 0.1689 0.0682 1.0000\n S S24 1.0000 0.4308 0.6117 0.3530 1.0000\n S S25 1.0000 0.2917 0.3868 0.3087 1.0000\n S S26 1.0000 0.7917 0.3868 0.1913 1.0000\n S S27 1.0000 0.8885 0.4008 0.5171 1.0000\n S S28 1.0000 0.6797 0.3311 0.9318 1.0000\n S S29 1.0000 0.1797 0.1689 0.4318 1.0000\n S S30 1.0000 0.7083 0.6132 0.6913 1.0000\n S S31 1.0000 0.4952 0.5148 0.1671 1.0000\n S S32 1.0000 0.9952 0.9852 0.6671 1.0000\n S S33 1.0000 0.1115 0.5992 0.4829 1.0000\n S S34 1.0000 0.6115 0.5992 0.0171 1.0000\n S S35 1.0000 0.0640 0.7697 0.3488 1.0000\n S S36 1.0000 0.5048 0.4852 0.8329 1.0000\n S S37 1.0000 0.1195 0.5857 0.9674 1.0000\n S S38 1.0000 0.1195 0.9143 0.0326 1.0000\n S S39 1.0000 0.1115 0.9008 0.5171 1.0000\n S S40 1.0000 0.1143 0.3941 0.1497 1.0000\n S S41 1.0000 0.4360 0.2303 0.8488 1.0000\n S S42 1.0000 0.8857 0.6059 0.8503 1.0000\n S S43 1.0000 0.2083 0.6132 0.8087 1.0000\n S S44 1.0000 0.8203 0.6689 0.4318 1.0000\n S S45 1.0000 0.9360 0.2697 0.3488 1.0000\n S S46 1.0000 0.3885 0.4008 0.9829 1.0000\n S S47 1.0000 0.0048 0.4852 0.6671 1.0000\n S S48 1.0000 0.3805 0.0857 0.5326 1.0000\n S S49 1.0000 0.4952 0.9852 0.8329 1.0000\n S S50 1.0000 0.9308 0.6117 0.1470 1.0000\n S S51 1.0000 0.3203 0.6689 0.0682 1.0000\n S S52 1.0000 0.3885 0.0992 0.0171 1.0000\n S S53 1.0000 0.6195 0.5857 0.5326 1.0000\n S S54 1.0000 0.6115 0.9008 0.9829 1.0000\n S S55 1.0000 0.2917 0.1132 0.6913 1.0000\n S S56 1.0000 0.5692 0.1117 0.3530 1.0000\n S S57 1.0000 0.4360 0.2697 0.1512 1.0000\n S S58 1.0000 0.0640 0.7303 0.6512 1.0000\n S S59 1.0000 0.1143 0.1059 0.8503 1.0000\n S S60 1.0000 0.0692 0.3883 0.8530 1.0000\n S S61 1.0000 0.3857 0.8941 0.3503 1.0000\n S S62 1.0000 0.7917 0.1132 0.8087 1.0000\n S S63 1.0000 0.3203 0.8311 0.9318 1.0000\n S S64 1.0000 0.8203 0.8311 0.5682 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2Si2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8017\n_cell_length_b 8.1194\n_cell_length_c 11.8317\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Si2O5\n_chemical_formula_sum 'Na8 Si8 O20'\n_cell_volume 461.2815\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5713 0.4347 0.2733 1\n Na Na1 1 0.0985 0.6894 0.1920 1\n Na Na2 1 0.0713 0.0653 0.7733 1\n Na Na3 1 0.0985 0.1894 0.3080 1\n Na Na4 1 0.0713 0.5653 0.7267 1\n Na Na5 1 0.5713 0.9347 0.2267 1\n Na Na6 1 0.5985 0.8106 0.6920 1\n Na Na7 1 0.5985 0.3106 0.8080 1\n Si Si8 1 0.5225 0.9476 0.9315 1\n Si Si9 1 0.0225 0.5524 0.4315 1\n Si Si10 1 0.5225 0.4476 0.5685 1\n Si Si11 1 0.6421 0.1086 0.4746 1\n Si Si12 1 0.1421 0.3914 0.9746 1\n Si Si13 1 0.1421 0.8914 0.5254 1\n Si Si14 1 0.0225 0.0524 0.0685 1\n Si Si15 1 0.6421 0.6086 0.0254 1\n O O16 1 0.1901 0.9714 0.9612 1\n O O17 1 0.9730 0.0577 0.4861 1\n O O18 1 0.5791 0.6658 0.1511 1\n O O19 1 0.0791 0.8342 0.6511 1\n O O20 1 0.0791 0.3342 0.8489 1\n O O21 1 0.5880 0.0290 0.8131 1\n O O22 1 0.0841 0.2510 0.0716 1\n O O23 1 0.6901 0.5286 0.4612 1\n O O24 1 0.4730 0.4423 0.9861 1\n O O25 1 0.0880 0.4710 0.3131 1\n O O26 1 0.5841 0.7490 0.9284 1\n O O27 1 0.9730 0.5577 0.0139 1\n O O28 1 0.6901 0.0286 0.0388 1\n O O29 1 0.0841 0.7510 0.4284 1\n O O30 1 0.4730 0.9423 0.5139 1\n O O31 1 0.5880 0.5290 0.6869 1\n O O32 1 0.5841 0.2490 0.5716 1\n O O33 1 0.0880 0.9710 0.1869 1\n O O34 1 0.5791 0.1658 0.3489 1\n O O35 1 0.1901 0.4714 0.5388 1\n", + "output": "data_image0\n_chemical_formula_structural Na8Si8O19\n_chemical_formula_sum \"Na8 Si8 O19\"\n_cell_length_a 4.8017\n_cell_length_b 8.1194\n_cell_length_c 11.8317\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5713 0.4347 0.2733 1.0000\n Na Na2 1.0000 0.0985 0.6894 0.1920 1.0000\n Na Na3 1.0000 0.0713 0.0653 0.7733 1.0000\n Na Na4 1.0000 0.0985 0.1894 0.3080 1.0000\n Na Na5 1.0000 0.0713 0.5653 0.7267 1.0000\n Na Na6 1.0000 0.5713 0.9347 0.2267 1.0000\n Na Na7 1.0000 0.5985 0.8106 0.6920 1.0000\n Na Na8 1.0000 0.5985 0.3106 0.8080 1.0000\n Si Si1 1.0000 0.5225 0.9476 0.9315 1.0000\n Si Si2 1.0000 0.0225 0.5524 0.4315 1.0000\n Si Si3 1.0000 0.5225 0.4476 0.5685 1.0000\n Si Si4 1.0000 0.6421 0.1086 0.4746 1.0000\n Si Si5 1.0000 0.1421 0.3914 0.9746 1.0000\n Si Si6 1.0000 0.1421 0.8914 0.5254 1.0000\n Si Si7 1.0000 0.0225 0.0524 0.0685 1.0000\n Si Si8 1.0000 0.6421 0.6086 0.0254 1.0000\n O O1 1.0000 0.1901 0.9714 0.9612 1.0000\n O O2 1.0000 0.9730 0.0577 0.4861 1.0000\n O O3 1.0000 0.5791 0.6658 0.1511 1.0000\n O O4 1.0000 0.0791 0.8342 0.6511 1.0000\n O O5 1.0000 0.0791 0.3342 0.8489 1.0000\n O O6 1.0000 0.5880 0.0290 0.8131 1.0000\n O O7 1.0000 0.0841 0.2510 0.0716 1.0000\n O O8 1.0000 0.6901 0.5286 0.4612 1.0000\n O O9 1.0000 0.0880 0.4710 0.3131 1.0000\n O O10 1.0000 0.5841 0.7490 0.9284 1.0000\n O O11 1.0000 0.9730 0.5577 0.0139 1.0000\n O O12 1.0000 0.6901 0.0286 0.0388 1.0000\n O O13 1.0000 0.0841 0.7510 0.4284 1.0000\n O O14 1.0000 0.4730 0.9423 0.5139 1.0000\n O O15 1.0000 0.5880 0.5290 0.6869 1.0000\n O O16 1.0000 0.5841 0.2490 0.5716 1.0000\n O O17 1.0000 0.0880 0.9710 0.1869 1.0000\n O O18 1.0000 0.5791 0.1658 0.3489 1.0000\n O O19 1.0000 0.1901 0.4714 0.5388 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_VF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0600\n_cell_length_b 5.3283\n_cell_length_c 5.2856\n_cell_angle_alpha 61.3161\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VF4\n_chemical_formula_sum 'V2 F8'\n_cell_volume 125.0180\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5000 0.5000 0.0000 1\n V V1 1 -0.0000 0.0000 0.0000 1\n F F2 1 0.1901 0.6530 0.0902 1\n F F3 1 0.6901 0.8470 0.9098 1\n F F4 1 0.3941 0.6478 0.6439 1\n F F5 1 0.8941 0.8522 0.3561 1\n F F6 1 0.6059 0.3522 0.3561 1\n F F7 1 0.1059 0.1478 0.6439 1\n F F8 1 0.3099 0.1530 0.0902 1\n F F9 1 0.8099 0.3470 0.9098 1\n", + "output": "data_image0\n_chemical_formula_structural V2F7\n_chemical_formula_sum \"V2 F7\"\n_cell_length_a 5.0600\n_cell_length_b 5.3283\n_cell_length_c 5.2856\n_cell_angle_alpha 61.3161\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5000 0.5000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.0000 1.0000\n F F1 1.0000 0.1901 0.6530 0.0902 1.0000\n F F2 1.0000 0.3941 0.6478 0.6439 1.0000\n F F3 1.0000 0.8941 0.8522 0.3561 1.0000\n F F4 1.0000 0.6059 0.3522 0.3561 1.0000\n F F5 1.0000 0.1059 0.1478 0.6439 1.0000\n F F6 1.0000 0.3099 0.1530 0.0902 1.0000\n F F7 1.0000 0.8099 0.3470 0.9098 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KTe3O6F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3164\n_cell_length_b 7.3164\n_cell_length_c 7.3164\n_cell_angle_alpha 82.3171\n_cell_angle_beta 82.3171\n_cell_angle_gamma 82.3171\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTe3O6F\n_chemical_formula_sum 'K2 Te6 O12 F2'\n_cell_volume 381.9535\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1528 0.1528 0.1528 1\n K K1 1 0.8472 0.8472 0.8472 1\n Te Te2 1 0.6472 0.8785 0.3655 1\n Te Te3 1 0.1215 0.6345 0.3528 1\n Te Te4 1 0.6345 0.3528 0.1215 1\n Te Te5 1 0.8785 0.3655 0.6472 1\n Te Te6 1 0.3655 0.6472 0.8785 1\n Te Te7 1 0.3528 0.1215 0.6345 1\n O O8 1 0.9556 0.4521 0.3491 1\n O O9 1 0.3491 0.9556 0.4521 1\n O O10 1 0.5479 0.6509 0.0444 1\n O O11 1 0.4521 0.3491 0.9556 1\n O O12 1 0.6570 0.0624 0.1475 1\n O O13 1 0.1475 0.6570 0.0624 1\n O O14 1 0.0624 0.1475 0.6570 1\n O O15 1 0.0444 0.5479 0.6509 1\n O O16 1 0.3430 0.9376 0.8525 1\n O O17 1 0.9376 0.8525 0.3430 1\n O O18 1 0.8525 0.3430 0.9376 1\n O O19 1 0.6509 0.0444 0.5479 1\n F F20 1 0.6503 0.6503 0.6503 1\n F F21 1 0.3497 0.3497 0.3497 1\n", + "output": "data_image0\n_chemical_formula_structural KTe6O12F2\n_chemical_formula_sum \"K1 Te6 O12 F2\"\n_cell_length_a 7.3164\n_cell_length_b 7.3164\n_cell_length_c 7.3164\n_cell_angle_alpha 82.3171\n_cell_angle_beta 82.3171\n_cell_angle_gamma 82.3171\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1528 0.1528 0.1528 1.0000\n Te Te1 1.0000 0.6472 0.8785 0.3655 1.0000\n Te Te2 1.0000 0.1215 0.6345 0.3528 1.0000\n Te Te3 1.0000 0.6345 0.3528 0.1215 1.0000\n Te Te4 1.0000 0.8785 0.3655 0.6472 1.0000\n Te Te5 1.0000 0.3655 0.6472 0.8785 1.0000\n Te Te6 1.0000 0.3528 0.1215 0.6345 1.0000\n O O1 1.0000 0.9556 0.4521 0.3491 1.0000\n O O2 1.0000 0.3491 0.9556 0.4521 1.0000\n O O3 1.0000 0.5479 0.6509 0.0444 1.0000\n O O4 1.0000 0.4521 0.3491 0.9556 1.0000\n O O5 1.0000 0.6570 0.0624 0.1475 1.0000\n O O6 1.0000 0.1475 0.6570 0.0624 1.0000\n O O7 1.0000 0.0624 0.1475 0.6570 1.0000\n O O8 1.0000 0.0444 0.5479 0.6509 1.0000\n O O9 1.0000 0.3430 0.9376 0.8525 1.0000\n O O10 1.0000 0.9376 0.8525 0.3430 1.0000\n O O11 1.0000 0.8525 0.3430 0.9376 1.0000\n O O12 1.0000 0.6509 0.0444 0.5479 1.0000\n F F1 1.0000 0.6503 0.6503 0.6503 1.0000\n F F2 1.0000 0.3497 0.3497 0.3497 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaV6O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8746\n_cell_length_b 5.8746\n_cell_length_c 13.6944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaV6O11\n_chemical_formula_sum 'Na2 V12 O22'\n_cell_volume 409.2916\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6667 0.3333 0.7500 1\n Na Na1 1 0.3333 0.6667 0.2500 1\n V V2 1 0.5000 0.0000 0.0000 1\n V V3 1 0.0000 0.0000 0.1502 1\n V V4 1 0.0000 0.0000 0.6502 1\n V V5 1 0.5000 0.5000 0.0000 1\n V V6 1 0.5000 0.5000 0.5000 1\n V V7 1 0.0000 0.0000 0.3498 1\n V V8 1 0.0000 0.0000 0.8498 1\n V V9 1 0.0000 0.5000 0.0000 1\n V V10 1 0.6667 0.3333 0.2500 1\n V V11 1 0.0000 0.5000 0.5000 1\n V V12 1 0.3333 0.6667 0.7500 1\n V V13 1 0.5000 0.0000 0.5000 1\n O O14 1 0.6610 0.8305 0.4273 1\n O O15 1 0.1695 0.8305 0.0727 1\n O O16 1 0.7337 0.8668 0.2500 1\n O O17 1 0.2663 0.1332 0.7500 1\n O O18 1 0.1332 0.8668 0.2500 1\n O O19 1 0.1332 0.2663 0.2500 1\n O O20 1 0.3390 0.1695 0.9273 1\n O O21 1 0.1695 0.3390 0.0727 1\n O O22 1 0.8305 0.6610 0.5727 1\n O O23 1 0.8305 0.1695 0.9273 1\n O O24 1 0.8668 0.1332 0.7500 1\n O O25 1 0.3333 0.6667 0.5866 1\n O O26 1 0.1695 0.3390 0.4273 1\n O O27 1 0.1695 0.8305 0.4273 1\n O O28 1 0.8305 0.1695 0.5727 1\n O O29 1 0.6667 0.3333 0.0866 1\n O O30 1 0.6610 0.8305 0.0727 1\n O O31 1 0.8305 0.6610 0.9273 1\n O O32 1 0.3390 0.1695 0.5727 1\n O O33 1 0.3333 0.6667 0.9134 1\n O O34 1 0.6667 0.3333 0.4134 1\n O O35 1 0.8668 0.7337 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Na2V12O21\n_chemical_formula_sum \"Na2 V12 O21\"\n_cell_length_a 5.8746\n_cell_length_b 5.8746\n_cell_length_c 13.6944\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6667 0.3333 0.7500 1.0000\n Na Na2 1.0000 0.3333 0.6667 0.2500 1.0000\n V V1 1.0000 0.5000 0.0000 0.0000 1.0000\n V V2 1.0000 0.0000 0.0000 0.1502 1.0000\n V V3 1.0000 0.0000 0.0000 0.6502 1.0000\n V V4 1.0000 0.5000 0.5000 0.0000 1.0000\n V V5 1.0000 0.5000 0.5000 0.5000 1.0000\n V V6 1.0000 0.0000 0.0000 0.3498 1.0000\n V V7 1.0000 0.0000 0.0000 0.8498 1.0000\n V V8 1.0000 0.0000 0.5000 0.0000 1.0000\n V V9 1.0000 0.6667 0.3333 0.2500 1.0000\n V V10 1.0000 0.0000 0.5000 0.5000 1.0000\n V V11 1.0000 0.3333 0.6667 0.7500 1.0000\n V V12 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.6610 0.8305 0.4273 1.0000\n O O2 1.0000 0.1695 0.8305 0.0727 1.0000\n O O3 1.0000 0.2663 0.1332 0.7500 1.0000\n O O4 1.0000 0.1332 0.8668 0.2500 1.0000\n O O5 1.0000 0.1332 0.2663 0.2500 1.0000\n O O6 1.0000 0.3390 0.1695 0.9273 1.0000\n O O7 1.0000 0.1695 0.3390 0.0727 1.0000\n O O8 1.0000 0.8305 0.6610 0.5727 1.0000\n O O9 1.0000 0.8305 0.1695 0.9273 1.0000\n O O10 1.0000 0.8668 0.1332 0.7500 1.0000\n O O11 1.0000 0.3333 0.6667 0.5866 1.0000\n O O12 1.0000 0.1695 0.3390 0.4273 1.0000\n O O13 1.0000 0.1695 0.8305 0.4273 1.0000\n O O14 1.0000 0.8305 0.1695 0.5727 1.0000\n O O15 1.0000 0.6667 0.3333 0.0866 1.0000\n O O16 1.0000 0.6610 0.8305 0.0727 1.0000\n O O17 1.0000 0.8305 0.6610 0.9273 1.0000\n O O18 1.0000 0.3390 0.1695 0.5727 1.0000\n O O19 1.0000 0.3333 0.6667 0.9134 1.0000\n O O20 1.0000 0.6667 0.3333 0.4134 1.0000\n O O21 1.0000 0.8668 0.7337 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K4MnMo4O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5686\n_cell_length_b 10.5686\n_cell_length_c 8.3569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4MnMo4O15\n_chemical_formula_sum 'K8 Mn2 Mo8 O30'\n_cell_volume 808.3667\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9117 0.6069 0.1403 1\n K K1 1 0.3931 0.3048 0.1403 1\n K K2 1 0.0883 0.3931 0.8597 1\n K K3 1 0.6069 0.6952 0.8597 1\n K K4 1 0.0000 0.0000 0.0000 1\n K K5 1 0.3048 0.9117 0.8597 1\n K K6 1 0.6952 0.0883 0.1403 1\n K K7 1 0.0000 0.0000 0.5000 1\n Mn Mn8 1 0.6667 0.3333 0.4666 1\n Mn Mn9 1 0.3333 0.6667 0.5334 1\n Mo Mo10 1 0.0171 0.3420 0.3602 1\n Mo Mo11 1 0.6751 0.0171 0.6398 1\n Mo Mo12 1 0.3333 0.6667 0.1422 1\n Mo Mo13 1 0.6580 0.6751 0.3602 1\n Mo Mo14 1 0.6667 0.3333 0.8578 1\n Mo Mo15 1 0.3420 0.3249 0.6398 1\n Mo Mo16 1 0.3249 0.9829 0.3602 1\n Mo Mo17 1 0.9829 0.6580 0.6398 1\n O O18 1 0.4799 0.8225 0.0496 1\n O O19 1 0.2184 0.2111 0.7913 1\n O O20 1 0.5201 0.1775 0.9504 1\n O O21 1 0.6657 0.1865 0.6623 1\n O O22 1 0.1865 0.5208 0.3377 1\n O O23 1 0.2752 0.2584 0.4464 1\n O O24 1 0.4941 0.8573 0.6604 1\n O O25 1 0.7816 0.7889 0.2087 1\n O O26 1 0.5059 0.1427 0.3396 1\n O O27 1 0.8135 0.4792 0.6623 1\n O O28 1 0.9832 0.7248 0.4464 1\n O O29 1 0.4792 0.6657 0.3377 1\n O O30 1 0.8573 0.3633 0.3396 1\n O O31 1 0.6574 0.4799 0.9504 1\n O O32 1 0.3426 0.5201 0.0496 1\n O O33 1 0.1775 0.6574 0.0496 1\n O O34 1 0.3633 0.5059 0.6604 1\n O O35 1 0.6367 0.4941 0.3396 1\n O O36 1 0.0168 0.2752 0.5536 1\n O O37 1 0.2111 0.9927 0.2087 1\n O O38 1 0.1427 0.6367 0.6604 1\n O O39 1 0.2584 0.9832 0.5536 1\n O O40 1 0.0073 0.2184 0.2087 1\n O O41 1 0.7889 0.0073 0.7913 1\n O O42 1 0.8225 0.3426 0.9504 1\n O O43 1 0.5208 0.3343 0.6623 1\n O O44 1 0.7416 0.0168 0.4464 1\n O O45 1 0.7248 0.7416 0.5536 1\n O O46 1 0.3343 0.8135 0.3377 1\n O O47 1 0.9927 0.7816 0.7913 1\n", + "output": "data_image0\n_chemical_formula_structural K7Mn2Mo8O30\n_chemical_formula_sum \"K7 Mn2 Mo8 O30\"\n_cell_length_a 10.5686\n_cell_length_b 10.5686\n_cell_length_c 8.3569\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9117 0.6069 0.1403 1.0000\n K K2 1.0000 0.3931 0.3048 0.1403 1.0000\n K K3 1.0000 0.0883 0.3931 0.8597 1.0000\n K K4 1.0000 0.6069 0.6952 0.8597 1.0000\n K K5 1.0000 0.0000 0.0000 0.0000 1.0000\n K K6 1.0000 0.3048 0.9117 0.8597 1.0000\n K K7 1.0000 0.6952 0.0883 0.1403 1.0000\n Mn Mn1 1.0000 0.6667 0.3333 0.4666 1.0000\n Mn Mn2 1.0000 0.3333 0.6667 0.5334 1.0000\n Mo Mo1 1.0000 0.0171 0.3420 0.3602 1.0000\n Mo Mo2 1.0000 0.6751 0.0171 0.6398 1.0000\n Mo Mo3 1.0000 0.3333 0.6667 0.1422 1.0000\n Mo Mo4 1.0000 0.6580 0.6751 0.3602 1.0000\n Mo Mo5 1.0000 0.6667 0.3333 0.8578 1.0000\n Mo Mo6 1.0000 0.3420 0.3249 0.6398 1.0000\n Mo Mo7 1.0000 0.3249 0.9829 0.3602 1.0000\n Mo Mo8 1.0000 0.9829 0.6580 0.6398 1.0000\n O O1 1.0000 0.4799 0.8225 0.0496 1.0000\n O O2 1.0000 0.2184 0.2111 0.7913 1.0000\n O O3 1.0000 0.5201 0.1775 0.9504 1.0000\n O O4 1.0000 0.6657 0.1865 0.6623 1.0000\n O O5 1.0000 0.1865 0.5208 0.3377 1.0000\n O O6 1.0000 0.2752 0.2584 0.4464 1.0000\n O O7 1.0000 0.4941 0.8573 0.6604 1.0000\n O O8 1.0000 0.7816 0.7889 0.2087 1.0000\n O O9 1.0000 0.5059 0.1427 0.3396 1.0000\n O O10 1.0000 0.8135 0.4792 0.6623 1.0000\n O O11 1.0000 0.9832 0.7248 0.4464 1.0000\n O O12 1.0000 0.4792 0.6657 0.3377 1.0000\n O O13 1.0000 0.8573 0.3633 0.3396 1.0000\n O O14 1.0000 0.6574 0.4799 0.9504 1.0000\n O O15 1.0000 0.3426 0.5201 0.0496 1.0000\n O O16 1.0000 0.1775 0.6574 0.0496 1.0000\n O O17 1.0000 0.3633 0.5059 0.6604 1.0000\n O O18 1.0000 0.6367 0.4941 0.3396 1.0000\n O O19 1.0000 0.0168 0.2752 0.5536 1.0000\n O O20 1.0000 0.2111 0.9927 0.2087 1.0000\n O O21 1.0000 0.1427 0.6367 0.6604 1.0000\n O O22 1.0000 0.2584 0.9832 0.5536 1.0000\n O O23 1.0000 0.0073 0.2184 0.2087 1.0000\n O O24 1.0000 0.7889 0.0073 0.7913 1.0000\n O O25 1.0000 0.8225 0.3426 0.9504 1.0000\n O O26 1.0000 0.5208 0.3343 0.6623 1.0000\n O O27 1.0000 0.7416 0.0168 0.4464 1.0000\n O O28 1.0000 0.7248 0.7416 0.5536 1.0000\n O O29 1.0000 0.3343 0.8135 0.3377 1.0000\n O O30 1.0000 0.9927 0.7816 0.7913 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tl2C3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4428\n_cell_length_b 7.4428\n_cell_length_c 7.5192\n_cell_angle_alpha 74.9029\n_cell_angle_beta 74.9029\n_cell_angle_gamma 54.9607\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2C3O4\n_chemical_formula_sum 'Tl4 C6 O8'\n_cell_volume 326.0067\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.8644 0.6053 0.6575 1\n Tl Tl1 1 0.3947 0.1356 0.3425 1\n Tl Tl2 1 0.7529 0.4289 0.2045 1\n Tl Tl3 1 0.5711 0.2471 0.7955 1\n C C4 1 0.1753 0.9213 0.9692 1\n C C5 1 0.0346 0.9654 0.5000 1\n C C6 1 0.0787 0.8247 0.0308 1\n C C7 1 0.2636 0.7364 0.5000 1\n C C8 1 0.2742 0.0523 0.9000 1\n C C9 1 0.9477 0.7258 0.1000 1\n O O10 1 0.4184 0.0059 0.7551 1\n O O11 1 0.0353 0.1415 0.4648 1\n O O12 1 0.2050 0.2085 0.9910 1\n O O13 1 0.4366 0.7405 0.4336 1\n O O14 1 0.9941 0.5816 0.2449 1\n O O15 1 0.2595 0.5634 0.5664 1\n O O16 1 0.8585 0.9647 0.5352 1\n O O17 1 0.7915 0.7950 0.0090 1\n", + "output": "data_image0\n_chemical_formula_structural Tl4C5O8\n_chemical_formula_sum \"Tl4 C5 O8\"\n_cell_length_a 7.4428\n_cell_length_b 7.4428\n_cell_length_c 7.5192\n_cell_angle_alpha 74.9029\n_cell_angle_beta 74.9029\n_cell_angle_gamma 54.9607\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.8644 0.6053 0.6575 1.0000\n Tl Tl2 1.0000 0.3947 0.1356 0.3425 1.0000\n Tl Tl3 1.0000 0.7529 0.4289 0.2045 1.0000\n Tl Tl4 1.0000 0.5711 0.2471 0.7955 1.0000\n C C1 1.0000 0.1753 0.9213 0.9692 1.0000\n C C2 1.0000 0.0346 0.9654 0.5000 1.0000\n C C3 1.0000 0.0787 0.8247 0.0308 1.0000\n C C4 1.0000 0.2636 0.7364 0.5000 1.0000\n C C5 1.0000 0.9477 0.7258 0.1000 1.0000\n O O1 1.0000 0.4184 0.0059 0.7551 1.0000\n O O2 1.0000 0.0353 0.1415 0.4648 1.0000\n O O3 1.0000 0.2050 0.2085 0.9910 1.0000\n O O4 1.0000 0.4366 0.7405 0.4336 1.0000\n O O5 1.0000 0.9941 0.5816 0.2449 1.0000\n O O6 1.0000 0.2595 0.5634 0.5664 1.0000\n O O7 1.0000 0.8585 0.9647 0.5352 1.0000\n O O8 1.0000 0.7915 0.7950 0.0090 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbNaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3365\n_cell_length_b 6.3365\n_cell_length_c 5.5863\n_cell_angle_alpha 88.7403\n_cell_angle_beta 88.7403\n_cell_angle_gamma 123.9711\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNaTiO3\n_chemical_formula_sum 'Rb2 Na2 Ti2 O6'\n_cell_volume 185.8092\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.7325 0.2675 0.7500 1\n Rb Rb1 1 0.2675 0.7325 0.2500 1\n Na Na2 1 0.4245 0.5755 0.7500 1\n Na Na3 1 0.5755 0.4245 0.2500 1\n Ti Ti4 1 0.9484 0.0516 0.2500 1\n Ti Ti5 1 0.0516 0.9484 0.7500 1\n O O6 1 0.7774 0.7952 0.9979 1\n O O7 1 0.2048 0.2226 0.5021 1\n O O8 1 0.7896 0.2104 0.2500 1\n O O9 1 0.2226 0.2048 0.0021 1\n O O10 1 0.7952 0.7774 0.4979 1\n O O11 1 0.2104 0.7896 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Na2Ti2O5\n_chemical_formula_sum \"Rb2 Na2 Ti2 O5\"\n_cell_length_a 6.3365\n_cell_length_b 6.3365\n_cell_length_c 5.5863\n_cell_angle_alpha 88.7403\n_cell_angle_beta 88.7403\n_cell_angle_gamma 123.9711\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.7325 0.2675 0.7500 1.0000\n Rb Rb2 1.0000 0.2675 0.7325 0.2500 1.0000\n Na Na1 1.0000 0.4245 0.5755 0.7500 1.0000\n Na Na2 1.0000 0.5755 0.4245 0.2500 1.0000\n Ti Ti1 1.0000 0.9484 0.0516 0.2500 1.0000\n Ti Ti2 1.0000 0.0516 0.9484 0.7500 1.0000\n O O1 1.0000 0.7774 0.7952 0.9979 1.0000\n O O2 1.0000 0.2048 0.2226 0.5021 1.0000\n O O3 1.0000 0.7896 0.2104 0.2500 1.0000\n O O4 1.0000 0.2226 0.2048 0.0021 1.0000\n O O5 1.0000 0.2104 0.7896 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na3Ce2C4O12F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1193\n_cell_length_b 5.1193\n_cell_length_c 22.9201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Ce2C4O12F\n_chemical_formula_sum 'Na6 Ce4 C8 O24 F2'\n_cell_volume 520.1923\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6667 0.3333 0.9772 1\n Na Na1 1 0.6667 0.3333 0.5228 1\n Na Na2 1 0.3333 0.6667 0.4772 1\n Na Na3 1 0.3333 0.6667 0.0228 1\n Na Na4 1 0.0000 0.0000 0.7500 1\n Na Na5 1 0.0000 0.0000 0.2500 1\n Ce Ce6 1 0.3333 0.6667 0.6454 1\n Ce Ce7 1 0.6667 0.3333 0.3546 1\n Ce Ce8 1 0.3333 0.6667 0.8546 1\n Ce Ce9 1 0.6667 0.3333 0.1454 1\n C C10 1 0.0000 0.0000 0.4367 1\n C C11 1 0.6667 0.3333 0.8232 1\n C C12 1 0.0000 0.0000 0.9367 1\n C C13 1 0.0000 0.0000 0.0633 1\n C C14 1 0.3333 0.6667 0.3232 1\n C C15 1 0.3333 0.6667 0.1768 1\n C C16 1 0.0000 0.0000 0.5633 1\n C C17 1 0.6667 0.3333 0.6768 1\n O O18 1 0.2931 0.1465 0.0624 1\n O O19 1 0.8125 0.1875 0.6755 1\n O O20 1 0.1465 0.8535 0.9376 1\n O O21 1 0.7069 0.8535 0.5624 1\n O O22 1 0.8535 0.7069 0.0624 1\n O O23 1 0.1465 0.2931 0.5624 1\n O O24 1 0.6251 0.8125 0.3245 1\n O O25 1 0.1875 0.8125 0.1755 1\n O O26 1 0.1465 0.8535 0.5624 1\n O O27 1 0.3749 0.1875 0.8245 1\n O O28 1 0.8125 0.6251 0.8245 1\n O O29 1 0.8535 0.1465 0.0624 1\n O O30 1 0.1875 0.3749 0.3245 1\n O O31 1 0.1875 0.8125 0.3245 1\n O O32 1 0.3749 0.1875 0.6755 1\n O O33 1 0.1875 0.3749 0.1755 1\n O O34 1 0.8125 0.6251 0.6755 1\n O O35 1 0.8535 0.7069 0.4376 1\n O O36 1 0.2931 0.1465 0.4376 1\n O O37 1 0.8535 0.1465 0.4376 1\n O O38 1 0.7069 0.8535 0.9376 1\n O O39 1 0.1465 0.2931 0.9376 1\n O O40 1 0.6251 0.8125 0.1755 1\n O O41 1 0.8125 0.1875 0.8245 1\n F F42 1 0.6667 0.3333 0.2500 1\n F F43 1 0.3333 0.6667 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Na6Ce3C8O24F2\n_chemical_formula_sum \"Na6 Ce3 C8 O24 F2\"\n_cell_length_a 5.1193\n_cell_length_b 5.1193\n_cell_length_c 22.9201\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6667 0.3333 0.9772 1.0000\n Na Na2 1.0000 0.6667 0.3333 0.5228 1.0000\n Na Na3 1.0000 0.3333 0.6667 0.4772 1.0000\n Na Na4 1.0000 0.3333 0.6667 0.0228 1.0000\n Na Na5 1.0000 0.0000 0.0000 0.7500 1.0000\n Na Na6 1.0000 0.0000 0.0000 0.2500 1.0000\n Ce Ce1 1.0000 0.6667 0.3333 0.3546 1.0000\n Ce Ce2 1.0000 0.3333 0.6667 0.8546 1.0000\n Ce Ce3 1.0000 0.6667 0.3333 0.1454 1.0000\n C C1 1.0000 0.0000 0.0000 0.4367 1.0000\n C C2 1.0000 0.6667 0.3333 0.8232 1.0000\n C C3 1.0000 0.0000 0.0000 0.9367 1.0000\n C C4 1.0000 0.0000 0.0000 0.0633 1.0000\n C C5 1.0000 0.3333 0.6667 0.3232 1.0000\n C C6 1.0000 0.3333 0.6667 0.1768 1.0000\n C C7 1.0000 0.0000 0.0000 0.5633 1.0000\n C C8 1.0000 0.6667 0.3333 0.6768 1.0000\n O O1 1.0000 0.2931 0.1465 0.0624 1.0000\n O O2 1.0000 0.8125 0.1875 0.6755 1.0000\n O O3 1.0000 0.1465 0.8535 0.9376 1.0000\n O O4 1.0000 0.7069 0.8535 0.5624 1.0000\n O O5 1.0000 0.8535 0.7069 0.0624 1.0000\n O O6 1.0000 0.1465 0.2931 0.5624 1.0000\n O O7 1.0000 0.6251 0.8125 0.3245 1.0000\n O O8 1.0000 0.1875 0.8125 0.1755 1.0000\n O O9 1.0000 0.1465 0.8535 0.5624 1.0000\n O O10 1.0000 0.3749 0.1875 0.8245 1.0000\n O O11 1.0000 0.8125 0.6251 0.8245 1.0000\n O O12 1.0000 0.8535 0.1465 0.0624 1.0000\n O O13 1.0000 0.1875 0.3749 0.3245 1.0000\n O O14 1.0000 0.1875 0.8125 0.3245 1.0000\n O O15 1.0000 0.3749 0.1875 0.6755 1.0000\n O O16 1.0000 0.1875 0.3749 0.1755 1.0000\n O O17 1.0000 0.8125 0.6251 0.6755 1.0000\n O O18 1.0000 0.8535 0.7069 0.4376 1.0000\n O O19 1.0000 0.2931 0.1465 0.4376 1.0000\n O O20 1.0000 0.8535 0.1465 0.4376 1.0000\n O O21 1.0000 0.7069 0.8535 0.9376 1.0000\n O O22 1.0000 0.1465 0.2931 0.9376 1.0000\n O O23 1.0000 0.6251 0.8125 0.1755 1.0000\n O O24 1.0000 0.8125 0.1875 0.8245 1.0000\n F F1 1.0000 0.6667 0.3333 0.2500 1.0000\n F F2 1.0000 0.3333 0.6667 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0390\n_cell_length_b 5.5194\n_cell_length_c 6.2327\n_cell_angle_alpha 89.2951\n_cell_angle_beta 89.8351\n_cell_angle_gamma 89.3918\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 173.3215\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5134 0.2651 0.1171 1\n Si Si1 1 0.7915 0.7577 0.1152 1\n Si Si2 1 0.1507 0.5069 0.8254 1\n Si Si3 1 0.6518 0.5070 0.5274 1\n O O4 1 0.2282 0.2776 0.9895 1\n O O5 1 0.3926 0.5936 0.6660 1\n O O6 1 0.0747 0.7359 0.9853 1\n O O7 1 0.6432 0.5167 0.0312 1\n O O8 1 0.5372 0.2849 0.3788 1\n O O9 1 0.7725 0.7296 0.3773 1\n O O10 1 0.6581 0.0150 0.0452 1\n O O11 1 0.9050 0.4192 0.6731 1\n", + "output": "data_image0\n_chemical_formula_structural Si4O7\n_chemical_formula_sum \"Si4 O7\"\n_cell_length_a 5.0390\n_cell_length_b 5.5194\n_cell_length_c 6.2327\n_cell_angle_alpha 89.2951\n_cell_angle_beta 89.8351\n_cell_angle_gamma 89.3918\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.5134 0.2651 0.1171 1.0000\n Si Si2 1.0000 0.7915 0.7577 0.1152 1.0000\n Si Si3 1.0000 0.1507 0.5069 0.8254 1.0000\n Si Si4 1.0000 0.6518 0.5070 0.5274 1.0000\n O O1 1.0000 0.2282 0.2776 0.9895 1.0000\n O O2 1.0000 0.3926 0.5936 0.6660 1.0000\n O O3 1.0000 0.0747 0.7359 0.9853 1.0000\n O O4 1.0000 0.6432 0.5167 0.0312 1.0000\n O O5 1.0000 0.5372 0.2849 0.3788 1.0000\n O O6 1.0000 0.7725 0.7296 0.3773 1.0000\n O O7 1.0000 0.9050 0.4192 0.6731 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2MnPO4F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3959\n_cell_length_b 13.8382\n_cell_length_c 13.9381\n_cell_angle_alpha 59.9247\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnPO4F\n_chemical_formula_sum 'Na16 Mn8 P8 O32 F8'\n_cell_volume 900.6265\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2359 0.9206 0.6665 1\n Na Na1 1 0.2359 0.1645 0.1720 1\n Na Na2 1 0.7594 0.3347 0.3362 1\n Na Na3 1 0.2641 0.1645 0.6720 1\n Na Na4 1 0.7359 0.0794 0.8335 1\n Na Na5 1 0.2594 0.6653 0.1638 1\n Na Na6 1 0.2391 0.4202 0.9126 1\n Na Na7 1 0.2609 0.4202 0.4126 1\n Na Na8 1 0.7391 0.5798 0.5874 1\n Na Na9 1 0.2406 0.6653 0.6638 1\n Na Na10 1 0.7641 0.0794 0.3335 1\n Na Na11 1 0.7609 0.5798 0.0874 1\n Na Na12 1 0.7641 0.8355 0.8280 1\n Na Na13 1 0.7359 0.8355 0.3280 1\n Na Na14 1 0.7406 0.3347 0.8362 1\n Na Na15 1 0.2641 0.9206 0.1665 1\n Mn Mn16 1 0.2277 0.4229 0.1760 1\n Mn Mn17 1 0.7706 0.0772 0.5991 1\n Mn Mn18 1 0.7294 0.0772 0.0991 1\n Mn Mn19 1 0.2723 0.4229 0.6760 1\n Mn Mn20 1 0.2294 0.9228 0.4009 1\n Mn Mn21 1 0.7277 0.5771 0.3240 1\n Mn Mn22 1 0.7723 0.5771 0.8240 1\n Mn Mn23 1 0.2706 0.9228 0.9009 1\n P P24 1 0.7851 0.3379 0.5843 1\n P P25 1 0.7815 0.8379 0.0768 1\n P P26 1 0.7185 0.8379 0.5768 1\n P P27 1 0.2149 0.6621 0.4157 1\n P P28 1 0.2185 0.1621 0.9232 1\n P P29 1 0.2851 0.6621 0.9157 1\n P P30 1 0.2815 0.1621 0.4232 1\n P P31 1 0.7149 0.3379 0.0843 1\n O O32 1 0.0692 0.8504 0.0567 1\n O O33 1 0.6473 0.3861 0.6489 1\n O O34 1 0.2893 0.5969 0.5401 1\n O O35 1 0.2833 0.7876 0.3652 1\n O O36 1 0.8527 0.3861 0.1489 1\n O O37 1 0.6996 0.9039 0.1346 1\n O O38 1 0.4276 0.3483 0.0954 1\n O O39 1 0.9276 0.6517 0.4046 1\n O O40 1 0.4308 0.8504 0.5567 1\n O O41 1 0.7107 0.4031 0.4599 1\n O O42 1 0.1473 0.6139 0.8511 1\n O O43 1 0.8537 0.8835 0.4638 1\n O O44 1 0.8004 0.9039 0.6346 1\n O O45 1 0.1996 0.0961 0.3654 1\n O O46 1 0.7170 0.7122 0.1517 1\n O O47 1 0.5724 0.6517 0.9046 1\n O O48 1 0.1463 0.1165 0.5362 1\n O O49 1 0.3537 0.1165 0.0362 1\n O O50 1 0.0724 0.3483 0.5954 1\n O O51 1 0.9308 0.1496 0.9433 1\n O O52 1 0.3527 0.6139 0.3511 1\n O O53 1 0.7893 0.4031 0.9599 1\n O O54 1 0.7833 0.2124 0.1348 1\n O O55 1 0.2170 0.2878 0.3483 1\n O O56 1 0.2830 0.2878 0.8483 1\n O O57 1 0.7167 0.2124 0.6348 1\n O O58 1 0.3004 0.0961 0.8654 1\n O O59 1 0.7830 0.7122 0.6517 1\n O O60 1 0.2107 0.5969 0.0401 1\n O O61 1 0.2167 0.7876 0.8652 1\n O O62 1 0.5692 0.1496 0.4433 1\n O O63 1 0.6463 0.8835 0.9638 1\n F F64 1 0.4997 0.5085 0.7591 1\n F F65 1 0.9983 0.9993 0.2359 1\n F F66 1 0.4983 0.0007 0.2641 1\n F F67 1 0.9997 0.4915 0.7409 1\n F F68 1 0.0017 0.0007 0.7641 1\n F F69 1 0.0003 0.5085 0.2591 1\n F F70 1 0.5003 0.4915 0.2409 1\n F F71 1 0.5017 0.9993 0.7359 1\n", + "output": "data_image0\n_chemical_formula_structural Na15Mn8P8O32F8\n_chemical_formula_sum \"Na15 Mn8 P8 O32 F8\"\n_cell_length_a 5.3959\n_cell_length_b 13.8382\n_cell_length_c 13.9381\n_cell_angle_alpha 59.9247\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.2359 0.9206 0.6665 1.0000\n Na Na2 1.0000 0.2359 0.1645 0.1720 1.0000\n Na Na3 1.0000 0.7594 0.3347 0.3362 1.0000\n Na Na4 1.0000 0.2641 0.1645 0.6720 1.0000\n Na Na5 1.0000 0.2594 0.6653 0.1638 1.0000\n Na Na6 1.0000 0.2391 0.4202 0.9126 1.0000\n Na Na7 1.0000 0.2609 0.4202 0.4126 1.0000\n Na Na8 1.0000 0.7391 0.5798 0.5874 1.0000\n Na Na9 1.0000 0.2406 0.6653 0.6638 1.0000\n Na Na10 1.0000 0.7641 0.0794 0.3335 1.0000\n Na Na11 1.0000 0.7609 0.5798 0.0874 1.0000\n Na Na12 1.0000 0.7641 0.8355 0.8280 1.0000\n Na Na13 1.0000 0.7359 0.8355 0.3280 1.0000\n Na Na14 1.0000 0.7406 0.3347 0.8362 1.0000\n Na Na15 1.0000 0.2641 0.9206 0.1665 1.0000\n Mn Mn1 1.0000 0.2277 0.4229 0.1760 1.0000\n Mn Mn2 1.0000 0.7706 0.0772 0.5991 1.0000\n Mn Mn3 1.0000 0.7294 0.0772 0.0991 1.0000\n Mn Mn4 1.0000 0.2723 0.4229 0.6760 1.0000\n Mn Mn5 1.0000 0.2294 0.9228 0.4009 1.0000\n Mn Mn6 1.0000 0.7277 0.5771 0.3240 1.0000\n Mn Mn7 1.0000 0.7723 0.5771 0.8240 1.0000\n Mn Mn8 1.0000 0.2706 0.9228 0.9009 1.0000\n P P1 1.0000 0.7851 0.3379 0.5843 1.0000\n P P2 1.0000 0.7815 0.8379 0.0768 1.0000\n P P3 1.0000 0.7185 0.8379 0.5768 1.0000\n P P4 1.0000 0.2149 0.6621 0.4157 1.0000\n P P5 1.0000 0.2185 0.1621 0.9232 1.0000\n P P6 1.0000 0.2851 0.6621 0.9157 1.0000\n P P7 1.0000 0.2815 0.1621 0.4232 1.0000\n P P8 1.0000 0.7149 0.3379 0.0843 1.0000\n O O1 1.0000 0.0692 0.8504 0.0567 1.0000\n O O2 1.0000 0.6473 0.3861 0.6489 1.0000\n O O3 1.0000 0.2893 0.5969 0.5401 1.0000\n O O4 1.0000 0.2833 0.7876 0.3652 1.0000\n O O5 1.0000 0.8527 0.3861 0.1489 1.0000\n O O6 1.0000 0.6996 0.9039 0.1346 1.0000\n O O7 1.0000 0.4276 0.3483 0.0954 1.0000\n O O8 1.0000 0.9276 0.6517 0.4046 1.0000\n O O9 1.0000 0.4308 0.8504 0.5567 1.0000\n O O10 1.0000 0.7107 0.4031 0.4599 1.0000\n O O11 1.0000 0.1473 0.6139 0.8511 1.0000\n O O12 1.0000 0.8537 0.8835 0.4638 1.0000\n O O13 1.0000 0.8004 0.9039 0.6346 1.0000\n O O14 1.0000 0.1996 0.0961 0.3654 1.0000\n O O15 1.0000 0.7170 0.7122 0.1517 1.0000\n O O16 1.0000 0.5724 0.6517 0.9046 1.0000\n O O17 1.0000 0.1463 0.1165 0.5362 1.0000\n O O18 1.0000 0.3537 0.1165 0.0362 1.0000\n O O19 1.0000 0.0724 0.3483 0.5954 1.0000\n O O20 1.0000 0.9308 0.1496 0.9433 1.0000\n O O21 1.0000 0.3527 0.6139 0.3511 1.0000\n O O22 1.0000 0.7893 0.4031 0.9599 1.0000\n O O23 1.0000 0.7833 0.2124 0.1348 1.0000\n O O24 1.0000 0.2170 0.2878 0.3483 1.0000\n O O25 1.0000 0.2830 0.2878 0.8483 1.0000\n O O26 1.0000 0.7167 0.2124 0.6348 1.0000\n O O27 1.0000 0.3004 0.0961 0.8654 1.0000\n O O28 1.0000 0.7830 0.7122 0.6517 1.0000\n O O29 1.0000 0.2107 0.5969 0.0401 1.0000\n O O30 1.0000 0.2167 0.7876 0.8652 1.0000\n O O31 1.0000 0.5692 0.1496 0.4433 1.0000\n O O32 1.0000 0.6463 0.8835 0.9638 1.0000\n F F1 1.0000 0.4997 0.5085 0.7591 1.0000\n F F2 1.0000 0.9983 0.9993 0.2359 1.0000\n F F3 1.0000 0.4983 0.0007 0.2641 1.0000\n F F4 1.0000 0.9997 0.4915 0.7409 1.0000\n F F5 1.0000 0.0017 0.0007 0.7641 1.0000\n F F6 1.0000 0.0003 0.5085 0.2591 1.0000\n F F7 1.0000 0.5003 0.4915 0.2409 1.0000\n F F8 1.0000 0.5017 0.9993 0.7359 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 78 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0522\n_cell_length_b 13.9464\n_cell_length_c 19.8783\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSnS4\n_chemical_formula_sum 'Rb16 Sn16 S64'\n_cell_volume 2786.7803\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.8603 0.4736 0.8121 1\n Rb Rb1 1 0.2717 0.9613 0.0714 1\n Rb Rb2 1 0.3603 0.5264 0.6879 1\n Rb Rb3 1 0.2717 0.4613 0.9286 1\n Rb Rb4 1 0.7717 0.0387 0.4286 1\n Rb Rb5 1 0.1397 0.5264 0.1879 1\n Rb Rb6 1 0.3603 0.0264 0.3121 1\n Rb Rb7 1 0.2283 0.9613 0.5714 1\n Rb Rb8 1 0.6397 0.4736 0.3121 1\n Rb Rb9 1 0.7283 0.5387 0.0714 1\n Rb Rb10 1 0.7717 0.5387 0.5714 1\n Rb Rb11 1 0.2283 0.4613 0.4286 1\n Rb Rb12 1 0.6397 0.9736 0.6879 1\n Rb Rb13 1 0.8603 0.9736 0.1879 1\n Rb Rb14 1 0.1397 0.0264 0.8121 1\n Rb Rb15 1 0.7283 0.0387 0.9286 1\n Sn Sn16 1 0.8252 0.7316 0.3261 1\n Sn Sn17 1 0.3252 0.7684 0.8261 1\n Sn Sn18 1 0.0000 0.7500 0.9173 1\n Sn Sn19 1 0.6748 0.2316 0.1739 1\n Sn Sn20 1 0.5000 0.2500 0.5827 1\n Sn Sn21 1 0.8252 0.2316 0.6739 1\n Sn Sn22 1 0.5000 0.2500 0.7707 1\n Sn Sn23 1 0.1748 0.2684 0.6739 1\n Sn Sn24 1 0.1748 0.7684 0.3261 1\n Sn Sn25 1 0.5000 0.7500 0.2293 1\n Sn Sn26 1 0.0000 0.2500 0.0827 1\n Sn Sn27 1 0.0000 0.7500 0.7293 1\n Sn Sn28 1 0.5000 0.7500 0.4173 1\n Sn Sn29 1 0.3252 0.2684 0.1739 1\n Sn Sn30 1 0.0000 0.2500 0.2707 1\n Sn Sn31 1 0.6748 0.7316 0.8261 1\n S S32 1 0.4366 0.6216 0.1398 1\n S S33 1 0.5646 0.8764 0.5088 1\n S S34 1 0.1555 0.7075 0.0789 1\n S S35 1 0.8582 0.3012 0.4378 1\n S S36 1 0.7223 0.1610 0.5765 1\n S S37 1 0.5361 0.3725 0.1693 1\n S S38 1 0.2323 0.8309 0.7226 1\n S S39 1 0.7677 0.6691 0.7226 1\n S S40 1 0.0361 0.1275 0.6693 1\n S S41 1 0.0361 0.6275 0.3307 1\n S S42 1 0.9354 0.3764 0.9912 1\n S S43 1 0.5634 0.3784 0.8602 1\n S S44 1 0.3445 0.2075 0.4211 1\n S S45 1 0.3989 0.6446 0.3236 1\n S S46 1 0.3582 0.6988 0.0622 1\n S S47 1 0.6011 0.3554 0.6764 1\n S S48 1 0.8989 0.3554 0.1764 1\n S S49 1 0.9366 0.3784 0.3602 1\n S S50 1 0.1418 0.1988 0.4378 1\n S S51 1 0.3582 0.1988 0.9378 1\n S S52 1 0.7777 0.1610 0.0765 1\n S S53 1 0.7777 0.6610 0.9235 1\n S S54 1 0.7677 0.1691 0.2774 1\n S S55 1 0.9366 0.8784 0.6398 1\n S S56 1 0.1011 0.1446 0.1764 1\n S S57 1 0.2777 0.8390 0.4235 1\n S S58 1 0.9354 0.8764 0.0088 1\n S S59 1 0.6418 0.3012 0.9378 1\n S S60 1 0.4366 0.1216 0.8602 1\n S S61 1 0.3989 0.1446 0.6764 1\n S S62 1 0.4639 0.1275 0.1693 1\n S S63 1 0.6418 0.8012 0.0622 1\n S S64 1 0.2677 0.3309 0.7774 1\n S S65 1 0.5634 0.8784 0.1398 1\n S S66 1 0.9639 0.8725 0.3307 1\n S S67 1 0.7323 0.1691 0.7774 1\n S S68 1 0.2677 0.8309 0.2226 1\n S S69 1 0.4639 0.6275 0.8307 1\n S S70 1 0.7223 0.6610 0.4235 1\n S S71 1 0.2223 0.3390 0.0765 1\n S S72 1 0.1555 0.2075 0.9211 1\n S S73 1 0.2777 0.3390 0.5765 1\n S S74 1 0.0646 0.6236 0.0088 1\n S S75 1 0.1011 0.6446 0.8236 1\n S S76 1 0.6555 0.7925 0.5789 1\n S S77 1 0.5361 0.8725 0.8307 1\n S S78 1 0.2323 0.3309 0.2774 1\n S S79 1 0.8582 0.8012 0.5622 1\n S S80 1 0.8989 0.8554 0.8236 1\n S S81 1 0.5646 0.3764 0.4912 1\n S S82 1 0.8445 0.7925 0.0789 1\n S S83 1 0.4354 0.1236 0.4912 1\n S S84 1 0.6011 0.8554 0.3236 1\n S S85 1 0.7323 0.6691 0.2226 1\n S S86 1 0.8445 0.2925 0.9211 1\n S S87 1 0.0634 0.6216 0.6398 1\n S S88 1 0.9639 0.3725 0.6693 1\n S S89 1 0.6555 0.2925 0.4211 1\n S S90 1 0.1418 0.6988 0.5622 1\n S S91 1 0.4354 0.6236 0.5088 1\n S S92 1 0.0634 0.1216 0.3602 1\n S S93 1 0.2223 0.8390 0.9235 1\n S S94 1 0.0646 0.1236 0.9912 1\n S S95 1 0.3445 0.7075 0.5789 1\n", + "output": "data_image0\n_chemical_formula_structural Rb16Sn16S63\n_chemical_formula_sum \"Rb16 Sn16 S63\"\n_cell_length_a 10.0522\n_cell_length_b 13.9464\n_cell_length_c 19.8783\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.8603 0.4736 0.8121 1.0000\n Rb Rb2 1.0000 0.2717 0.9613 0.0714 1.0000\n Rb Rb3 1.0000 0.3603 0.5264 0.6879 1.0000\n Rb Rb4 1.0000 0.2717 0.4613 0.9286 1.0000\n Rb Rb5 1.0000 0.7717 0.0387 0.4286 1.0000\n Rb Rb6 1.0000 0.1397 0.5264 0.1879 1.0000\n Rb Rb7 1.0000 0.3603 0.0264 0.3121 1.0000\n Rb Rb8 1.0000 0.2283 0.9613 0.5714 1.0000\n Rb Rb9 1.0000 0.6397 0.4736 0.3121 1.0000\n Rb Rb10 1.0000 0.7283 0.5387 0.0714 1.0000\n Rb Rb11 1.0000 0.7717 0.5387 0.5714 1.0000\n Rb Rb12 1.0000 0.2283 0.4613 0.4286 1.0000\n Rb Rb13 1.0000 0.6397 0.9736 0.6879 1.0000\n Rb Rb14 1.0000 0.8603 0.9736 0.1879 1.0000\n Rb Rb15 1.0000 0.1397 0.0264 0.8121 1.0000\n Rb Rb16 1.0000 0.7283 0.0387 0.9286 1.0000\n Sn Sn1 1.0000 0.8252 0.7316 0.3261 1.0000\n Sn Sn2 1.0000 0.3252 0.7684 0.8261 1.0000\n Sn Sn3 1.0000 0.0000 0.7500 0.9173 1.0000\n Sn Sn4 1.0000 0.6748 0.2316 0.1739 1.0000\n Sn Sn5 1.0000 0.5000 0.2500 0.5827 1.0000\n Sn Sn6 1.0000 0.8252 0.2316 0.6739 1.0000\n Sn Sn7 1.0000 0.5000 0.2500 0.7707 1.0000\n Sn Sn8 1.0000 0.1748 0.2684 0.6739 1.0000\n Sn Sn9 1.0000 0.1748 0.7684 0.3261 1.0000\n Sn Sn10 1.0000 0.5000 0.7500 0.2293 1.0000\n Sn Sn11 1.0000 0.0000 0.2500 0.0827 1.0000\n Sn Sn12 1.0000 0.0000 0.7500 0.7293 1.0000\n Sn Sn13 1.0000 0.5000 0.7500 0.4173 1.0000\n Sn Sn14 1.0000 0.3252 0.2684 0.1739 1.0000\n Sn Sn15 1.0000 0.0000 0.2500 0.2707 1.0000\n Sn Sn16 1.0000 0.6748 0.7316 0.8261 1.0000\n S S1 1.0000 0.4366 0.6216 0.1398 1.0000\n S S2 1.0000 0.5646 0.8764 0.5088 1.0000\n S S3 1.0000 0.1555 0.7075 0.0789 1.0000\n S S4 1.0000 0.8582 0.3012 0.4378 1.0000\n S S5 1.0000 0.7223 0.1610 0.5765 1.0000\n S S6 1.0000 0.5361 0.3725 0.1693 1.0000\n S S7 1.0000 0.2323 0.8309 0.7226 1.0000\n S S8 1.0000 0.7677 0.6691 0.7226 1.0000\n S S9 1.0000 0.0361 0.1275 0.6693 1.0000\n S S10 1.0000 0.0361 0.6275 0.3307 1.0000\n S S11 1.0000 0.9354 0.3764 0.9912 1.0000\n S S12 1.0000 0.5634 0.3784 0.8602 1.0000\n S S13 1.0000 0.3445 0.2075 0.4211 1.0000\n S S14 1.0000 0.3989 0.6446 0.3236 1.0000\n S S15 1.0000 0.3582 0.6988 0.0622 1.0000\n S S16 1.0000 0.6011 0.3554 0.6764 1.0000\n S S17 1.0000 0.8989 0.3554 0.1764 1.0000\n S S18 1.0000 0.9366 0.3784 0.3602 1.0000\n S S19 1.0000 0.1418 0.1988 0.4378 1.0000\n S S20 1.0000 0.3582 0.1988 0.9378 1.0000\n S S21 1.0000 0.7777 0.1610 0.0765 1.0000\n S S22 1.0000 0.7777 0.6610 0.9235 1.0000\n S S23 1.0000 0.7677 0.1691 0.2774 1.0000\n S S24 1.0000 0.9366 0.8784 0.6398 1.0000\n S S25 1.0000 0.1011 0.1446 0.1764 1.0000\n S S26 1.0000 0.2777 0.8390 0.4235 1.0000\n S S27 1.0000 0.9354 0.8764 0.0088 1.0000\n S S28 1.0000 0.6418 0.3012 0.9378 1.0000\n S S29 1.0000 0.4366 0.1216 0.8602 1.0000\n S S30 1.0000 0.3989 0.1446 0.6764 1.0000\n S S31 1.0000 0.4639 0.1275 0.1693 1.0000\n S S32 1.0000 0.6418 0.8012 0.0622 1.0000\n S S33 1.0000 0.2677 0.3309 0.7774 1.0000\n S S34 1.0000 0.5634 0.8784 0.1398 1.0000\n S S35 1.0000 0.9639 0.8725 0.3307 1.0000\n S S36 1.0000 0.7323 0.1691 0.7774 1.0000\n S S37 1.0000 0.2677 0.8309 0.2226 1.0000\n S S38 1.0000 0.4639 0.6275 0.8307 1.0000\n S S39 1.0000 0.7223 0.6610 0.4235 1.0000\n S S40 1.0000 0.2223 0.3390 0.0765 1.0000\n S S41 1.0000 0.1555 0.2075 0.9211 1.0000\n S S42 1.0000 0.2777 0.3390 0.5765 1.0000\n S S43 1.0000 0.0646 0.6236 0.0088 1.0000\n S S44 1.0000 0.1011 0.6446 0.8236 1.0000\n S S45 1.0000 0.6555 0.7925 0.5789 1.0000\n S S46 1.0000 0.5361 0.8725 0.8307 1.0000\n S S47 1.0000 0.8582 0.8012 0.5622 1.0000\n S S48 1.0000 0.8989 0.8554 0.8236 1.0000\n S S49 1.0000 0.5646 0.3764 0.4912 1.0000\n S S50 1.0000 0.8445 0.7925 0.0789 1.0000\n S S51 1.0000 0.4354 0.1236 0.4912 1.0000\n S S52 1.0000 0.6011 0.8554 0.3236 1.0000\n S S53 1.0000 0.7323 0.6691 0.2226 1.0000\n S S54 1.0000 0.8445 0.2925 0.9211 1.0000\n S S55 1.0000 0.0634 0.6216 0.6398 1.0000\n S S56 1.0000 0.9639 0.3725 0.6693 1.0000\n S S57 1.0000 0.6555 0.2925 0.4211 1.0000\n S S58 1.0000 0.1418 0.6988 0.5622 1.0000\n S S59 1.0000 0.4354 0.6236 0.5088 1.0000\n S S60 1.0000 0.0634 0.1216 0.3602 1.0000\n S S61 1.0000 0.2223 0.8390 0.9235 1.0000\n S S62 1.0000 0.0646 0.1236 0.9912 1.0000\n S S63 1.0000 0.3445 0.7075 0.5789 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 52 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaAs2(XeF5)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.6435\n_cell_length_b 8.5584\n_cell_length_c 8.8347\n_cell_angle_alpha 68.3190\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAs2(XeF5)4\n_chemical_formula_sum 'Ca2 As4 Xe8 F40'\n_cell_volume 1099.1437\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1598 0.6350 0.4080 1\n Ca Ca1 1 0.6598 0.3650 0.5920 1\n As As2 1 0.4914 0.1984 0.3257 1\n As As3 1 0.7304 0.7163 0.1561 1\n As As4 1 0.9914 0.8016 0.6743 1\n As As5 1 0.2304 0.2837 0.8439 1\n Xe Xe6 1 0.9874 0.9688 0.0859 1\n Xe Xe7 1 0.7523 0.2423 0.0916 1\n Xe Xe8 1 0.7063 0.8400 0.6325 1\n Xe Xe9 1 0.4874 0.0312 0.9141 1\n Xe Xe10 1 0.9358 0.3588 0.5270 1\n Xe Xe11 1 0.2063 0.1600 0.3675 1\n Xe Xe12 1 0.2523 0.7577 0.9084 1\n Xe Xe13 1 0.4358 0.6412 0.4730 1\n F F14 1 0.0772 0.9376 0.6734 1\n F F15 1 0.7440 0.9042 0.9846 1\n F F16 1 0.6774 0.0771 0.6359 1\n F F17 1 0.2308 0.3994 0.3630 1\n F F18 1 0.2914 0.2007 0.7220 1\n F F19 1 0.3239 0.3718 0.8909 1\n F F20 1 0.5617 0.5915 0.5583 1\n F F21 1 0.0617 0.4085 0.4417 1\n F F22 1 0.6865 0.2828 0.8717 1\n F F23 1 0.7169 0.5218 0.3339 1\n F F24 1 0.7914 0.7993 0.2780 1\n F F25 1 0.6690 0.6280 0.0399 1\n F F26 1 0.1774 0.9229 0.3641 1\n F F27 1 0.5772 0.0624 0.3266 1\n F F28 1 0.8239 0.6282 0.1091 1\n F F29 1 0.8125 0.3027 0.6159 1\n F F30 1 0.1364 0.2057 0.7866 1\n F F31 1 0.9708 0.9289 0.4682 1\n F F32 1 0.6364 0.7943 0.2134 1\n F F33 1 0.0163 0.6752 0.8767 1\n F F34 1 0.4708 0.0711 0.5318 1\n F F35 1 0.0654 0.6765 0.6050 1\n F F36 1 0.7308 0.6006 0.6370 1\n F F37 1 0.5163 0.3248 0.1233 1\n F F38 1 0.4190 0.0767 0.2610 1\n F F39 1 0.2440 0.0958 0.0154 1\n F F40 1 0.4088 0.3370 0.3302 1\n F F41 1 0.3140 0.8036 0.6918 1\n F F42 1 0.4412 0.8099 0.0790 1\n F F43 1 0.1865 0.7172 0.1283 1\n F F44 1 0.3125 0.6973 0.3841 1\n F F45 1 0.2169 0.4782 0.6661 1\n F F46 1 0.0320 0.7413 0.2622 1\n F F47 1 0.5320 0.2587 0.7378 1\n F F48 1 0.9412 0.1901 0.9210 1\n F F49 1 0.1690 0.3720 0.9601 1\n F F50 1 0.8140 0.1964 0.3082 1\n F F51 1 0.9190 0.9233 0.7390 1\n F F52 1 0.9088 0.6630 0.6698 1\n F F53 1 0.5654 0.3235 0.3950 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2As4Xe8F39\n_chemical_formula_sum \"Ca2 As4 Xe8 F39\"\n_cell_length_a 15.6435\n_cell_length_b 8.5584\n_cell_length_c 8.8347\n_cell_angle_alpha 68.3190\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.1598 0.6350 0.4080 1.0000\n Ca Ca2 1.0000 0.6598 0.3650 0.5920 1.0000\n As As1 1.0000 0.4914 0.1984 0.3257 1.0000\n As As2 1.0000 0.7304 0.7163 0.1561 1.0000\n As As3 1.0000 0.9914 0.8016 0.6743 1.0000\n As As4 1.0000 0.2304 0.2837 0.8439 1.0000\n Xe Xe1 1.0000 0.9874 0.9688 0.0859 1.0000\n Xe Xe2 1.0000 0.7523 0.2423 0.0916 1.0000\n Xe Xe3 1.0000 0.7063 0.8400 0.6325 1.0000\n Xe Xe4 1.0000 0.4874 0.0312 0.9141 1.0000\n Xe Xe5 1.0000 0.9358 0.3588 0.5270 1.0000\n Xe Xe6 1.0000 0.2063 0.1600 0.3675 1.0000\n Xe Xe7 1.0000 0.2523 0.7577 0.9084 1.0000\n Xe Xe8 1.0000 0.4358 0.6412 0.4730 1.0000\n F F1 1.0000 0.0772 0.9376 0.6734 1.0000\n F F2 1.0000 0.7440 0.9042 0.9846 1.0000\n F F3 1.0000 0.6774 0.0771 0.6359 1.0000\n F F4 1.0000 0.2308 0.3994 0.3630 1.0000\n F F5 1.0000 0.2914 0.2007 0.7220 1.0000\n F F6 1.0000 0.3239 0.3718 0.8909 1.0000\n F F7 1.0000 0.5617 0.5915 0.5583 1.0000\n F F8 1.0000 0.0617 0.4085 0.4417 1.0000\n F F9 1.0000 0.6865 0.2828 0.8717 1.0000\n F F10 1.0000 0.7169 0.5218 0.3339 1.0000\n F F11 1.0000 0.7914 0.7993 0.2780 1.0000\n F F12 1.0000 0.6690 0.6280 0.0399 1.0000\n F F13 1.0000 0.1774 0.9229 0.3641 1.0000\n F F14 1.0000 0.5772 0.0624 0.3266 1.0000\n F F15 1.0000 0.8239 0.6282 0.1091 1.0000\n F F16 1.0000 0.8125 0.3027 0.6159 1.0000\n F F17 1.0000 0.1364 0.2057 0.7866 1.0000\n F F18 1.0000 0.9708 0.9289 0.4682 1.0000\n F F19 1.0000 0.6364 0.7943 0.2134 1.0000\n F F20 1.0000 0.0163 0.6752 0.8767 1.0000\n F F21 1.0000 0.4708 0.0711 0.5318 1.0000\n F F22 1.0000 0.0654 0.6765 0.6050 1.0000\n F F23 1.0000 0.7308 0.6006 0.6370 1.0000\n F F24 1.0000 0.5163 0.3248 0.1233 1.0000\n F F25 1.0000 0.4190 0.0767 0.2610 1.0000\n F F26 1.0000 0.2440 0.0958 0.0154 1.0000\n F F27 1.0000 0.4088 0.3370 0.3302 1.0000\n F F28 1.0000 0.3140 0.8036 0.6918 1.0000\n F F29 1.0000 0.4412 0.8099 0.0790 1.0000\n F F30 1.0000 0.1865 0.7172 0.1283 1.0000\n F F31 1.0000 0.3125 0.6973 0.3841 1.0000\n F F32 1.0000 0.2169 0.4782 0.6661 1.0000\n F F33 1.0000 0.0320 0.7413 0.2622 1.0000\n F F34 1.0000 0.5320 0.2587 0.7378 1.0000\n F F35 1.0000 0.9412 0.1901 0.9210 1.0000\n F F36 1.0000 0.1690 0.3720 0.9601 1.0000\n F F37 1.0000 0.8140 0.1964 0.3082 1.0000\n F F38 1.0000 0.9190 0.9233 0.7390 1.0000\n F F39 1.0000 0.5654 0.3235 0.3950 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KV2CrO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9341\n_cell_length_b 6.9786\n_cell_length_c 8.3694\n_cell_angle_alpha 78.2809\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KV2CrO7\n_chemical_formula_sum 'K2 V4 Cr2 O14'\n_cell_volume 282.1821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3985 0.2500 0.5000 1\n K K1 1 0.6015 0.7500 0.5000 1\n V V2 1 0.0025 0.1234 0.1733 1\n V V3 1 0.9975 0.8766 0.8267 1\n V V4 1 0.9975 0.6234 0.1733 1\n V V5 1 0.0025 0.3766 0.8267 1\n Cr Cr6 1 0.5000 0.5000 0.0000 1\n Cr Cr7 1 0.5000 0.0000 0.0000 1\n O O8 1 0.3224 0.0190 0.2096 1\n O O9 1 0.1293 0.8827 0.6457 1\n O O10 1 0.1586 0.1128 0.8849 1\n O O11 1 0.1293 0.6173 0.3543 1\n O O12 1 0.8707 0.1173 0.3543 1\n O O13 1 0.6776 0.5190 0.2096 1\n O O14 1 0.8414 0.8872 0.1151 1\n O O15 1 0.1586 0.3872 0.1151 1\n O O16 1 0.2837 0.7500 0.0000 1\n O O17 1 0.7163 0.2500 0.0000 1\n O O18 1 0.3224 0.4810 0.7904 1\n O O19 1 0.6776 0.9810 0.7904 1\n O O20 1 0.8707 0.3827 0.6457 1\n O O21 1 0.8414 0.6128 0.8849 1\n", + "output": "data_image0\n_chemical_formula_structural K2V3Cr2O14\n_chemical_formula_sum \"K2 V3 Cr2 O14\"\n_cell_length_a 4.9341\n_cell_length_b 6.9786\n_cell_length_c 8.3694\n_cell_angle_alpha 78.2809\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3985 0.2500 0.5000 1.0000\n K K2 1.0000 0.6015 0.7500 0.5000 1.0000\n V V1 1.0000 0.0025 0.1234 0.1733 1.0000\n V V2 1.0000 0.9975 0.8766 0.8267 1.0000\n V V3 1.0000 0.9975 0.6234 0.1733 1.0000\n Cr Cr1 1.0000 0.5000 0.5000 0.0000 1.0000\n Cr Cr2 1.0000 0.5000 0.0000 0.0000 1.0000\n O O1 1.0000 0.3224 0.0190 0.2096 1.0000\n O O2 1.0000 0.1293 0.8827 0.6457 1.0000\n O O3 1.0000 0.1586 0.1128 0.8849 1.0000\n O O4 1.0000 0.1293 0.6173 0.3543 1.0000\n O O5 1.0000 0.8707 0.1173 0.3543 1.0000\n O O6 1.0000 0.6776 0.5190 0.2096 1.0000\n O O7 1.0000 0.8414 0.8872 0.1151 1.0000\n O O8 1.0000 0.1586 0.3872 0.1151 1.0000\n O O9 1.0000 0.2837 0.7500 0.0000 1.0000\n O O10 1.0000 0.7163 0.2500 0.0000 1.0000\n O O11 1.0000 0.3224 0.4810 0.7904 1.0000\n O O12 1.0000 0.6776 0.9810 0.7904 1.0000\n O O13 1.0000 0.8707 0.3827 0.6457 1.0000\n O O14 1.0000 0.8414 0.6128 0.8849 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9099\n_cell_length_b 6.2159\n_cell_length_c 6.2889\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgO2\n_chemical_formula_sum 'Hg4 O8'\n_cell_volume 191.9339\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.5000 0.0000 0.5000 1\n Hg Hg1 1 0.0000 0.0000 0.0000 1\n Hg Hg2 1 0.0000 0.5000 0.5000 1\n Hg Hg3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.4157 0.5674 0.5712 1\n O O5 1 0.0843 0.0674 0.4288 1\n O O6 1 0.0843 0.5674 0.0712 1\n O O7 1 0.4157 0.0674 0.9288 1\n O O8 1 0.5843 0.4326 0.4288 1\n O O9 1 0.5843 0.9326 0.0712 1\n O O10 1 0.9157 0.4326 0.9288 1\n O O11 1 0.9157 0.9326 0.5712 1\n", + "output": "data_image0\n_chemical_formula_structural Hg4O7\n_chemical_formula_sum \"Hg4 O7\"\n_cell_length_a 4.9099\n_cell_length_b 6.2159\n_cell_length_c 6.2889\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.5000 0.0000 0.5000 1.0000\n Hg Hg2 1.0000 0.0000 0.0000 0.0000 1.0000\n Hg Hg3 1.0000 0.0000 0.5000 0.5000 1.0000\n Hg Hg4 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.4157 0.5674 0.5712 1.0000\n O O2 1.0000 0.0843 0.0674 0.4288 1.0000\n O O3 1.0000 0.4157 0.0674 0.9288 1.0000\n O O4 1.0000 0.5843 0.4326 0.4288 1.0000\n O O5 1.0000 0.5843 0.9326 0.0712 1.0000\n O O6 1.0000 0.9157 0.4326 0.9288 1.0000\n O O7 1.0000 0.9157 0.9326 0.5712 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 59 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KMn5(SeO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4360\n_cell_length_b 10.4360\n_cell_length_c 9.7641\n_cell_angle_alpha 88.7825\n_cell_angle_beta 88.7825\n_cell_angle_gamma 60.0024\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMn5(SeO3)6\n_chemical_formula_sum 'K2 Mn10 Se12 O36'\n_cell_volume 920.6828\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9996 0.0004 0.7500 1\n K K1 1 0.0004 0.9996 0.2500 1\n Mn Mn2 1 0.3308 0.3319 0.1667 1\n Mn Mn3 1 0.6244 0.0014 0.2493 1\n Mn Mn4 1 0.3756 0.9986 0.7507 1\n Mn Mn5 1 0.9986 0.3756 0.2507 1\n Mn Mn6 1 0.3865 0.6135 0.2500 1\n Mn Mn7 1 0.0014 0.6244 0.7493 1\n Mn Mn8 1 0.6681 0.6692 0.3333 1\n Mn Mn9 1 0.6692 0.6681 0.8333 1\n Mn Mn10 1 0.3319 0.3308 0.6667 1\n Mn Mn11 1 0.6135 0.3865 0.7500 1\n Se Se12 1 0.3054 0.0806 0.4169 1\n Se Se13 1 0.3118 0.6137 0.9158 1\n Se Se14 1 0.0806 0.3054 0.9169 1\n Se Se15 1 0.6946 0.9194 0.5831 1\n Se Se16 1 0.6126 0.0889 0.9110 1\n Se Se17 1 0.3863 0.6882 0.5842 1\n Se Se18 1 0.9111 0.3874 0.5890 1\n Se Se19 1 0.6137 0.3118 0.4158 1\n Se Se20 1 0.3874 0.9111 0.0890 1\n Se Se21 1 0.9194 0.6946 0.0831 1\n Se Se22 1 0.6882 0.3863 0.0842 1\n Se Se23 1 0.0889 0.6126 0.4110 1\n O O24 1 0.4591 0.1475 0.8109 1\n O O25 1 0.8419 0.6964 0.9253 1\n O O26 1 0.3928 0.1510 0.3112 1\n O O27 1 0.4531 0.4052 0.3115 1\n O O28 1 0.8652 0.3040 0.1424 1\n O O29 1 0.3118 0.5317 0.0724 1\n O O30 1 0.6936 0.1917 0.8487 1\n O O31 1 0.1718 0.1242 0.8641 1\n O O32 1 0.6072 0.8490 0.6888 1\n O O33 1 0.3040 0.8652 0.6424 1\n O O34 1 0.4683 0.6882 0.4276 1\n O O35 1 0.8282 0.8758 0.1359 1\n O O36 1 0.4052 0.4531 0.8115 1\n O O37 1 0.1510 0.3928 0.8112 1\n O O38 1 0.4645 0.8385 0.9303 1\n O O39 1 0.8385 0.4645 0.4303 1\n O O40 1 0.5409 0.8525 0.1891 1\n O O41 1 0.1581 0.3036 0.0747 1\n O O42 1 0.8525 0.5409 0.6891 1\n O O43 1 0.5355 0.1615 0.0697 1\n O O44 1 0.6960 0.1348 0.3576 1\n O O45 1 0.3064 0.8083 0.1513 1\n O O46 1 0.5948 0.5469 0.1885 1\n O O47 1 0.8083 0.3064 0.6513 1\n O O48 1 0.1917 0.6936 0.3487 1\n O O49 1 0.1615 0.5355 0.5697 1\n O O50 1 0.8490 0.6072 0.1888 1\n O O51 1 0.3036 0.1581 0.5747 1\n O O52 1 0.5317 0.3118 0.5724 1\n O O53 1 0.5469 0.5948 0.6885 1\n O O54 1 0.1242 0.1718 0.3641 1\n O O55 1 0.8758 0.8282 0.6359 1\n O O56 1 0.1348 0.6960 0.8576 1\n O O57 1 0.1475 0.4591 0.3109 1\n O O58 1 0.6964 0.8419 0.4253 1\n O O59 1 0.6882 0.4683 0.9276 1\n", + "output": "data_image0\n_chemical_formula_structural K2Mn10Se12O35\n_chemical_formula_sum \"K2 Mn10 Se12 O35\"\n_cell_length_a 10.4360\n_cell_length_b 10.4360\n_cell_length_c 9.7641\n_cell_angle_alpha 88.7825\n_cell_angle_beta 88.7825\n_cell_angle_gamma 60.0024\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9996 0.0004 0.7500 1.0000\n K K2 1.0000 0.0004 0.9996 0.2500 1.0000\n Mn Mn1 1.0000 0.3308 0.3319 0.1667 1.0000\n Mn Mn2 1.0000 0.6244 0.0014 0.2493 1.0000\n Mn Mn3 1.0000 0.3756 0.9986 0.7507 1.0000\n Mn Mn4 1.0000 0.9986 0.3756 0.2507 1.0000\n Mn Mn5 1.0000 0.3865 0.6135 0.2500 1.0000\n Mn Mn6 1.0000 0.0014 0.6244 0.7493 1.0000\n Mn Mn7 1.0000 0.6681 0.6692 0.3333 1.0000\n Mn Mn8 1.0000 0.6692 0.6681 0.8333 1.0000\n Mn Mn9 1.0000 0.3319 0.3308 0.6667 1.0000\n Mn Mn10 1.0000 0.6135 0.3865 0.7500 1.0000\n Se Se1 1.0000 0.3054 0.0806 0.4169 1.0000\n Se Se2 1.0000 0.3118 0.6137 0.9158 1.0000\n Se Se3 1.0000 0.0806 0.3054 0.9169 1.0000\n Se Se4 1.0000 0.6946 0.9194 0.5831 1.0000\n Se Se5 1.0000 0.6126 0.0889 0.9110 1.0000\n Se Se6 1.0000 0.3863 0.6882 0.5842 1.0000\n Se Se7 1.0000 0.9111 0.3874 0.5890 1.0000\n Se Se8 1.0000 0.6137 0.3118 0.4158 1.0000\n Se Se9 1.0000 0.3874 0.9111 0.0890 1.0000\n Se Se10 1.0000 0.9194 0.6946 0.0831 1.0000\n Se Se11 1.0000 0.6882 0.3863 0.0842 1.0000\n Se Se12 1.0000 0.0889 0.6126 0.4110 1.0000\n O O1 1.0000 0.4591 0.1475 0.8109 1.0000\n O O2 1.0000 0.8419 0.6964 0.9253 1.0000\n O O3 1.0000 0.3928 0.1510 0.3112 1.0000\n O O4 1.0000 0.4531 0.4052 0.3115 1.0000\n O O5 1.0000 0.8652 0.3040 0.1424 1.0000\n O O6 1.0000 0.3118 0.5317 0.0724 1.0000\n O O7 1.0000 0.6936 0.1917 0.8487 1.0000\n O O8 1.0000 0.1718 0.1242 0.8641 1.0000\n O O9 1.0000 0.6072 0.8490 0.6888 1.0000\n O O10 1.0000 0.3040 0.8652 0.6424 1.0000\n O O11 1.0000 0.4683 0.6882 0.4276 1.0000\n O O12 1.0000 0.8282 0.8758 0.1359 1.0000\n O O13 1.0000 0.4052 0.4531 0.8115 1.0000\n O O14 1.0000 0.1510 0.3928 0.8112 1.0000\n O O15 1.0000 0.4645 0.8385 0.9303 1.0000\n O O16 1.0000 0.8385 0.4645 0.4303 1.0000\n O O17 1.0000 0.5409 0.8525 0.1891 1.0000\n O O18 1.0000 0.1581 0.3036 0.0747 1.0000\n O O19 1.0000 0.8525 0.5409 0.6891 1.0000\n O O20 1.0000 0.5355 0.1615 0.0697 1.0000\n O O21 1.0000 0.6960 0.1348 0.3576 1.0000\n O O22 1.0000 0.3064 0.8083 0.1513 1.0000\n O O23 1.0000 0.5948 0.5469 0.1885 1.0000\n O O24 1.0000 0.8083 0.3064 0.6513 1.0000\n O O25 1.0000 0.1917 0.6936 0.3487 1.0000\n O O26 1.0000 0.1615 0.5355 0.5697 1.0000\n O O27 1.0000 0.8490 0.6072 0.1888 1.0000\n O O28 1.0000 0.3036 0.1581 0.5747 1.0000\n O O29 1.0000 0.5317 0.3118 0.5724 1.0000\n O O30 1.0000 0.5469 0.5948 0.6885 1.0000\n O O31 1.0000 0.1242 0.1718 0.3641 1.0000\n O O32 1.0000 0.8758 0.8282 0.6359 1.0000\n O O33 1.0000 0.1348 0.6960 0.8576 1.0000\n O O34 1.0000 0.1475 0.4591 0.3109 1.0000\n O O35 1.0000 0.6964 0.8419 0.4253 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cu2HgGeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3082\n_cell_length_b 6.5215\n_cell_length_c 7.6781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2HgGeS4\n_chemical_formula_sum 'Cu4 Hg2 Ge2 S8'\n_cell_volume 315.8689\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0234 0.1667 0.7504 1\n Cu Cu1 1 0.5234 0.8333 0.7496 1\n Cu Cu2 1 0.0234 0.1667 0.2496 1\n Cu Cu3 1 0.5234 0.8333 0.2504 1\n Hg Hg4 1 0.5274 0.3488 -0.0000 1\n Hg Hg5 1 0.0274 0.6512 0.5000 1\n Ge Ge6 1 0.0181 0.6757 -0.0000 1\n Ge Ge7 1 0.5181 0.3243 0.5000 1\n S S8 1 0.3833 0.1568 0.2694 1\n S S9 1 0.8833 0.8432 0.7694 1\n S S10 1 0.3833 0.1568 0.7306 1\n S S11 1 0.9291 0.3402 -0.0000 1\n S S12 1 0.4291 0.6598 0.5000 1\n S S13 1 0.8739 0.2892 0.5000 1\n S S14 1 0.3739 0.7108 -0.0000 1\n S S15 1 0.8833 0.8432 0.2306 1\n", + "output": "data_image0\n_chemical_formula_structural Cu4Hg2GeS8\n_chemical_formula_sum \"Cu4 Hg2 Ge1 S8\"\n_cell_length_a 6.3082\n_cell_length_b 6.5215\n_cell_length_c 7.6781\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.0234 0.1667 0.7504 1.0000\n Cu Cu2 1.0000 0.5234 0.8333 0.7496 1.0000\n Cu Cu3 1.0000 0.0234 0.1667 0.2496 1.0000\n Cu Cu4 1.0000 0.5234 0.8333 0.2504 1.0000\n Hg Hg1 1.0000 0.5274 0.3488 0.0000 1.0000\n Hg Hg2 1.0000 0.0274 0.6512 0.5000 1.0000\n Ge Ge1 1.0000 0.5181 0.3243 0.5000 1.0000\n S S1 1.0000 0.3833 0.1568 0.2694 1.0000\n S S2 1.0000 0.8833 0.8432 0.7694 1.0000\n S S3 1.0000 0.3833 0.1568 0.7306 1.0000\n S S4 1.0000 0.9291 0.3402 0.0000 1.0000\n S S5 1.0000 0.4291 0.6598 0.5000 1.0000\n S S6 1.0000 0.8739 0.2892 0.5000 1.0000\n S S7 1.0000 0.3739 0.7108 0.0000 1.0000\n S S8 1.0000 0.8833 0.8432 0.2306 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TlZn(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2258\n_cell_length_b 12.1187\n_cell_length_c 13.1547\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlZn(PO3)3\n_chemical_formula_sum 'Tl4 Zn4 P12 O36'\n_cell_volume 833.0917\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0788 0.1409 0.2500 1\n Tl Tl1 1 0.9212 0.8591 0.7500 1\n Tl Tl2 1 0.0788 0.3591 0.7500 1\n Tl Tl3 1 0.9212 0.6409 0.2500 1\n Zn Zn4 1 0.0000 0.0000 0.0000 1\n Zn Zn5 1 0.0000 0.5000 0.5000 1\n Zn Zn6 1 0.0000 0.0000 0.5000 1\n Zn Zn7 1 0.0000 0.5000 0.0000 1\n P P8 1 0.5102 0.9155 0.1347 1\n P P9 1 0.4898 0.0845 0.6347 1\n P P10 1 0.5102 0.5845 0.8653 1\n P P11 1 0.2505 0.7500 0.0000 1\n P P12 1 0.5102 0.9155 0.3653 1\n P P13 1 0.4898 0.4155 0.3653 1\n P P14 1 0.2505 0.7500 0.5000 1\n P P15 1 0.7495 0.2500 0.5000 1\n P P16 1 0.4898 0.4155 0.1347 1\n P P17 1 0.5102 0.5845 0.6347 1\n P P18 1 0.4898 0.0845 0.8653 1\n P P19 1 0.7495 0.2500 0.0000 1\n O O20 1 0.5507 0.2976 0.4174 1\n O O21 1 0.5507 0.2976 0.0826 1\n O O22 1 0.7920 0.9373 0.3739 1\n O O23 1 0.4493 0.7976 0.4174 1\n O O24 1 0.3231 0.0029 0.3989 1\n O O25 1 0.4493 0.7024 0.9174 1\n O O26 1 0.5507 0.2024 0.5826 1\n O O27 1 0.1046 0.6576 0.0494 1\n O O28 1 0.3231 0.4971 0.8989 1\n O O29 1 0.5571 0.3793 0.2500 1\n O O30 1 0.6769 0.5029 0.3989 1\n O O31 1 0.4429 0.6207 0.7500 1\n O O32 1 0.7920 0.5627 0.6261 1\n O O33 1 0.6769 0.9971 0.8989 1\n O O34 1 0.2080 0.4373 0.1261 1\n O O35 1 0.1046 0.6576 0.4506 1\n O O36 1 0.4429 0.8793 0.2500 1\n O O37 1 0.6769 0.9971 0.6011 1\n O O38 1 0.1046 0.8424 0.9506 1\n O O39 1 0.4493 0.7024 0.5826 1\n O O40 1 0.2080 0.0627 0.6261 1\n O O41 1 0.3231 0.0029 0.1011 1\n O O42 1 0.6769 0.5029 0.1011 1\n O O43 1 0.2080 0.0627 0.8739 1\n O O44 1 0.2080 0.4373 0.3739 1\n O O45 1 0.8954 0.1576 0.4506 1\n O O46 1 0.7920 0.5627 0.8739 1\n O O47 1 0.5571 0.1207 0.7500 1\n O O48 1 0.1046 0.8424 0.5494 1\n O O49 1 0.3231 0.4971 0.6011 1\n O O50 1 0.8954 0.1576 0.0494 1\n O O51 1 0.5507 0.2024 0.9174 1\n O O52 1 0.7920 0.9373 0.1261 1\n O O53 1 0.8954 0.3424 0.9506 1\n O O54 1 0.8954 0.3424 0.5494 1\n O O55 1 0.4493 0.7976 0.0826 1\n", + "output": "data_image0\n_chemical_formula_structural Tl4Zn4P12O35\n_chemical_formula_sum \"Tl4 Zn4 P12 O35\"\n_cell_length_a 5.2258\n_cell_length_b 12.1187\n_cell_length_c 13.1547\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.0788 0.1409 0.2500 1.0000\n Tl Tl2 1.0000 0.9212 0.8591 0.7500 1.0000\n Tl Tl3 1.0000 0.0788 0.3591 0.7500 1.0000\n Tl Tl4 1.0000 0.9212 0.6409 0.2500 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Zn Zn2 1.0000 0.0000 0.5000 0.5000 1.0000\n Zn Zn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Zn Zn4 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.5102 0.9155 0.1347 1.0000\n P P2 1.0000 0.4898 0.0845 0.6347 1.0000\n P P3 1.0000 0.5102 0.5845 0.8653 1.0000\n P P4 1.0000 0.2505 0.7500 0.0000 1.0000\n P P5 1.0000 0.5102 0.9155 0.3653 1.0000\n P P6 1.0000 0.4898 0.4155 0.3653 1.0000\n P P7 1.0000 0.2505 0.7500 0.5000 1.0000\n P P8 1.0000 0.7495 0.2500 0.5000 1.0000\n P P9 1.0000 0.4898 0.4155 0.1347 1.0000\n P P10 1.0000 0.5102 0.5845 0.6347 1.0000\n P P11 1.0000 0.4898 0.0845 0.8653 1.0000\n P P12 1.0000 0.7495 0.2500 0.0000 1.0000\n O O1 1.0000 0.5507 0.2976 0.4174 1.0000\n O O2 1.0000 0.5507 0.2976 0.0826 1.0000\n O O3 1.0000 0.7920 0.9373 0.3739 1.0000\n O O4 1.0000 0.4493 0.7976 0.4174 1.0000\n O O5 1.0000 0.3231 0.0029 0.3989 1.0000\n O O6 1.0000 0.5507 0.2024 0.5826 1.0000\n O O7 1.0000 0.1046 0.6576 0.0494 1.0000\n O O8 1.0000 0.3231 0.4971 0.8989 1.0000\n O O9 1.0000 0.5571 0.3793 0.2500 1.0000\n O O10 1.0000 0.6769 0.5029 0.3989 1.0000\n O O11 1.0000 0.4429 0.6207 0.7500 1.0000\n O O12 1.0000 0.7920 0.5627 0.6261 1.0000\n O O13 1.0000 0.6769 0.9971 0.8989 1.0000\n O O14 1.0000 0.2080 0.4373 0.1261 1.0000\n O O15 1.0000 0.1046 0.6576 0.4506 1.0000\n O O16 1.0000 0.4429 0.8793 0.2500 1.0000\n O O17 1.0000 0.6769 0.9971 0.6011 1.0000\n O O18 1.0000 0.1046 0.8424 0.9506 1.0000\n O O19 1.0000 0.4493 0.7024 0.5826 1.0000\n O O20 1.0000 0.2080 0.0627 0.6261 1.0000\n O O21 1.0000 0.3231 0.0029 0.1011 1.0000\n O O22 1.0000 0.6769 0.5029 0.1011 1.0000\n O O23 1.0000 0.2080 0.0627 0.8739 1.0000\n O O24 1.0000 0.2080 0.4373 0.3739 1.0000\n O O25 1.0000 0.8954 0.1576 0.4506 1.0000\n O O26 1.0000 0.7920 0.5627 0.8739 1.0000\n O O27 1.0000 0.5571 0.1207 0.7500 1.0000\n O O28 1.0000 0.1046 0.8424 0.5494 1.0000\n O O29 1.0000 0.3231 0.4971 0.6011 1.0000\n O O30 1.0000 0.8954 0.1576 0.0494 1.0000\n O O31 1.0000 0.5507 0.2024 0.9174 1.0000\n O O32 1.0000 0.7920 0.9373 0.1261 1.0000\n O O33 1.0000 0.8954 0.3424 0.9506 1.0000\n O O34 1.0000 0.8954 0.3424 0.5494 1.0000\n O O35 1.0000 0.4493 0.7976 0.0826 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsHSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9465\n_cell_length_b 5.6033\n_cell_length_c 7.2972\n_cell_angle_alpha 79.8440\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHSO4\n_chemical_formula_sum 'Cs2 H2 S2 O8'\n_cell_volume 239.3286\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.2500 0.9861 0.7153 1\n Cs Cs1 1 0.7500 0.0138 0.2847 1\n H H2 1 0.5000 0.5000 0.0000 1\n H H3 1 0.0000 0.5000 0.0000 1\n S S4 1 0.7500 0.4544 0.7593 1\n S S5 1 0.2500 0.5456 0.2407 1\n O O6 1 0.4567 0.6223 0.1168 1\n O O7 1 0.5433 0.3777 0.8831 1\n O O8 1 0.7500 0.3126 0.6108 1\n O O9 1 0.0433 0.6223 0.1168 1\n O O10 1 0.9567 0.3777 0.8831 1\n O O11 1 0.2500 0.2820 0.2987 1\n O O12 1 0.2500 0.6874 0.3892 1\n O O13 1 0.7500 0.7180 0.7013 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2H2S2O7\n_chemical_formula_sum \"Cs2 H2 S2 O7\"\n_cell_length_a 5.9465\n_cell_length_b 5.6033\n_cell_length_c 7.2972\n_cell_angle_alpha 79.8440\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.2500 0.9861 0.7153 1.0000\n Cs Cs2 1.0000 0.7500 0.0139 0.2847 1.0000\n H H1 1.0000 0.5000 0.5000 0.0000 1.0000\n H H2 1.0000 0.0000 0.5000 0.0000 1.0000\n S S1 1.0000 0.7500 0.4544 0.7593 1.0000\n S S2 1.0000 0.2500 0.5456 0.2407 1.0000\n O O1 1.0000 0.4567 0.6223 0.1168 1.0000\n O O2 1.0000 0.5433 0.3777 0.8831 1.0000\n O O3 1.0000 0.7500 0.3126 0.6108 1.0000\n O O4 1.0000 0.0433 0.6223 0.1168 1.0000\n O O5 1.0000 0.9567 0.3777 0.8831 1.0000\n O O6 1.0000 0.2500 0.2820 0.2987 1.0000\n O O7 1.0000 0.2500 0.6874 0.3892 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2(ReS2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.8440\n_cell_length_b 9.8440\n_cell_length_c 12.0677\n_cell_angle_alpha 88.8643\n_cell_angle_beta 88.8643\n_cell_angle_gamma 60.2632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2(ReS2)3\n_chemical_formula_sum 'Rb8 Re12 S24'\n_cell_volume 1015.1501\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6192 0.3808 0.2500 1\n Rb Rb1 1 0.8609 0.3670 0.4803 1\n Rb Rb2 1 0.2162 0.7838 0.2500 1\n Rb Rb3 1 0.1391 0.6330 0.5198 1\n Rb Rb4 1 0.7838 0.2162 0.7500 1\n Rb Rb5 1 0.3670 0.8609 0.9802 1\n Rb Rb6 1 0.3808 0.6192 0.7500 1\n Rb Rb7 1 0.6330 0.1391 0.0197 1\n Re Re8 1 0.9973 0.6881 0.9782 1\n Re Re9 1 0.5386 0.8804 0.3734 1\n Re Re10 1 0.1196 0.4614 0.1266 1\n Re Re11 1 0.8804 0.5386 0.8734 1\n Re Re12 1 0.0027 0.3119 0.0218 1\n Re Re13 1 0.3992 0.1813 0.4135 1\n Re Re14 1 0.1813 0.3992 0.9135 1\n Re Re15 1 0.8187 0.6008 0.0865 1\n Re Re16 1 0.3119 0.0027 0.5218 1\n Re Re17 1 0.6881 0.9973 0.4782 1\n Re Re18 1 0.4614 0.1196 0.6266 1\n Re Re19 1 0.6008 0.8187 0.5865 1\n S S20 1 0.7316 0.9371 0.6724 1\n S S21 1 0.0629 0.2684 0.8276 1\n S S22 1 0.9494 0.3822 0.2142 1\n S S23 1 0.2009 0.2780 0.5595 1\n S S24 1 0.7273 0.5772 0.7029 1\n S S25 1 0.5772 0.7273 0.2029 1\n S S26 1 0.7220 0.7991 0.9405 1\n S S27 1 0.5448 0.2774 0.5178 1\n S S28 1 0.2780 0.2009 0.0594 1\n S S29 1 0.9351 0.0022 0.4297 1\n S S30 1 0.9978 0.0649 0.0703 1\n S S31 1 0.6178 0.0506 0.2858 1\n S S32 1 0.7991 0.7220 0.4406 1\n S S33 1 0.3822 0.9494 0.7143 1\n S S34 1 0.2684 0.0629 0.3276 1\n S S35 1 0.0649 0.9978 0.5703 1\n S S36 1 0.0022 0.9351 0.9297 1\n S S37 1 0.2727 0.4228 0.2971 1\n S S38 1 0.4228 0.2727 0.7971 1\n S S39 1 0.2774 0.5448 0.0177 1\n S S40 1 0.0506 0.6178 0.7857 1\n S S41 1 0.9371 0.7316 0.1724 1\n S S42 1 0.7226 0.4552 0.9822 1\n S S43 1 0.4552 0.7226 0.4823 1\n", + "output": "data_image0\n_chemical_formula_structural Rb8Re11S24\n_chemical_formula_sum \"Rb8 Re11 S24\"\n_cell_length_a 9.8440\n_cell_length_b 9.8440\n_cell_length_c 12.0677\n_cell_angle_alpha 88.8643\n_cell_angle_beta 88.8643\n_cell_angle_gamma 60.2632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6192 0.3808 0.2500 1.0000\n Rb Rb2 1.0000 0.8609 0.3670 0.4803 1.0000\n Rb Rb3 1.0000 0.2162 0.7838 0.2500 1.0000\n Rb Rb4 1.0000 0.1391 0.6330 0.5198 1.0000\n Rb Rb5 1.0000 0.7838 0.2162 0.7500 1.0000\n Rb Rb6 1.0000 0.3670 0.8609 0.9802 1.0000\n Rb Rb7 1.0000 0.3808 0.6192 0.7500 1.0000\n Rb Rb8 1.0000 0.6330 0.1391 0.0197 1.0000\n Re Re1 1.0000 0.9973 0.6881 0.9782 1.0000\n Re Re2 1.0000 0.5386 0.8804 0.3734 1.0000\n Re Re3 1.0000 0.1196 0.4614 0.1266 1.0000\n Re Re4 1.0000 0.8804 0.5386 0.8734 1.0000\n Re Re5 1.0000 0.0027 0.3119 0.0218 1.0000\n Re Re6 1.0000 0.3992 0.1813 0.4135 1.0000\n Re Re7 1.0000 0.1813 0.3992 0.9135 1.0000\n Re Re8 1.0000 0.8187 0.6008 0.0865 1.0000\n Re Re9 1.0000 0.3119 0.0027 0.5218 1.0000\n Re Re10 1.0000 0.4614 0.1196 0.6266 1.0000\n Re Re11 1.0000 0.6008 0.8187 0.5865 1.0000\n S S1 1.0000 0.7316 0.9371 0.6724 1.0000\n S S2 1.0000 0.0629 0.2684 0.8276 1.0000\n S S3 1.0000 0.9494 0.3822 0.2142 1.0000\n S S4 1.0000 0.2009 0.2780 0.5595 1.0000\n S S5 1.0000 0.7273 0.5772 0.7029 1.0000\n S S6 1.0000 0.5772 0.7273 0.2029 1.0000\n S S7 1.0000 0.7220 0.7991 0.9405 1.0000\n S S8 1.0000 0.5448 0.2774 0.5178 1.0000\n S S9 1.0000 0.2780 0.2009 0.0594 1.0000\n S S10 1.0000 0.9351 0.0022 0.4297 1.0000\n S S11 1.0000 0.9978 0.0649 0.0703 1.0000\n S S12 1.0000 0.6178 0.0506 0.2858 1.0000\n S S13 1.0000 0.7991 0.7220 0.4406 1.0000\n S S14 1.0000 0.3822 0.9494 0.7143 1.0000\n S S15 1.0000 0.2684 0.0629 0.3276 1.0000\n S S16 1.0000 0.0649 0.9978 0.5703 1.0000\n S S17 1.0000 0.0022 0.9351 0.9297 1.0000\n S S18 1.0000 0.2727 0.4228 0.2971 1.0000\n S S19 1.0000 0.4228 0.2727 0.7971 1.0000\n S S20 1.0000 0.2774 0.5448 0.0177 1.0000\n S S21 1.0000 0.0506 0.6178 0.7857 1.0000\n S S22 1.0000 0.9371 0.7316 0.1724 1.0000\n S S23 1.0000 0.7226 0.4552 0.9822 1.0000\n S S24 1.0000 0.4552 0.7226 0.4823 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe2WC10(SeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1683\n_cell_length_b 9.6293\n_cell_length_c 14.1816\n_cell_angle_alpha 82.6121\n_cell_angle_beta 82.5242\n_cell_angle_gamma 86.2364\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2WC10(SeO5)2\n_chemical_formula_sum 'Fe4 W2 C20 Se4 O20'\n_cell_volume 961.3305\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.2855 0.0061 0.2734 1\n Fe Fe1 1 0.3570 0.3260 0.3637 1\n Fe Fe2 1 0.7145 0.9939 0.7266 1\n Fe Fe3 1 0.6430 0.6740 0.6363 1\n W W4 1 0.6054 0.7288 0.8319 1\n W W5 1 0.3946 0.2712 0.1681 1\n C C6 1 0.6302 0.3876 0.1374 1\n C C7 1 0.4308 0.5895 0.6262 1\n C C8 1 0.5666 0.1559 0.0753 1\n C C9 1 0.4334 0.8441 0.9247 1\n C C10 1 0.9079 0.0448 0.7831 1\n C C11 1 0.2142 0.4872 0.3653 1\n C C12 1 0.7185 0.5276 0.8609 1\n C C13 1 0.5692 0.4105 0.3738 1\n C C14 1 0.2815 0.4724 0.1391 1\n C C15 1 0.7801 0.7544 0.9324 1\n C C16 1 0.3698 0.6124 0.8626 1\n C C17 1 0.5542 0.1278 0.7743 1\n C C18 1 0.7858 0.5128 0.6347 1\n C C19 1 0.3046 0.2524 0.4845 1\n C C20 1 0.7713 0.0793 0.6094 1\n C C21 1 0.6954 0.7476 0.5155 1\n C C22 1 0.4458 0.8722 0.2257 1\n C C23 1 0.0921 0.9552 0.2169 1\n C C24 1 0.2199 0.2456 0.0676 1\n C C25 1 0.2287 0.9207 0.3906 1\n Se Se26 1 0.1098 0.2207 0.3021 1\n Se Se27 1 0.4556 0.8732 0.6884 1\n Se Se28 1 0.5444 0.1268 0.3116 1\n Se Se29 1 0.8902 0.7793 0.6979 1\n O O30 1 0.2213 0.5860 0.1205 1\n O O31 1 0.6638 0.0949 0.0210 1\n O O32 1 0.2950 0.5361 0.6174 1\n O O33 1 0.8774 0.4094 0.6333 1\n O O34 1 0.2372 0.5463 0.8799 1\n O O35 1 0.1226 0.5906 0.3667 1\n O O36 1 0.0340 0.0760 0.8175 1\n O O37 1 0.5454 0.7831 0.1976 1\n O O38 1 0.9660 0.9240 0.1825 1\n O O39 1 0.7277 0.7970 0.4366 1\n O O40 1 0.3362 0.9051 0.9790 1\n O O41 1 0.8790 0.7689 0.9885 1\n O O42 1 0.2723 0.2030 0.5634 1\n O O43 1 0.1939 0.8669 0.4683 1\n O O44 1 0.4546 0.2169 0.8024 1\n O O45 1 0.8061 0.1331 0.5317 1\n O O46 1 0.1210 0.2311 0.0115 1\n O O47 1 0.7628 0.4537 0.1201 1\n O O48 1 0.7050 0.4639 0.3826 1\n O O49 1 0.7787 0.4140 0.8795 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4W2C19Se4O20\n_chemical_formula_sum \"Fe4 W2 C19 Se4 O20\"\n_cell_length_a 7.1683\n_cell_length_b 9.6293\n_cell_length_c 14.1816\n_cell_angle_alpha 82.6121\n_cell_angle_beta 82.5242\n_cell_angle_gamma 86.2364\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.2855 0.0061 0.2734 1.0000\n Fe Fe2 1.0000 0.3570 0.3260 0.3637 1.0000\n Fe Fe3 1.0000 0.7145 0.9939 0.7266 1.0000\n Fe Fe4 1.0000 0.6430 0.6740 0.6363 1.0000\n W W1 1.0000 0.6054 0.7288 0.8319 1.0000\n W W2 1.0000 0.3946 0.2712 0.1681 1.0000\n C C1 1.0000 0.6302 0.3876 0.1374 1.0000\n C C2 1.0000 0.4308 0.5895 0.6262 1.0000\n C C3 1.0000 0.5666 0.1559 0.0753 1.0000\n C C4 1.0000 0.4334 0.8441 0.9247 1.0000\n C C5 1.0000 0.9079 0.0448 0.7831 1.0000\n C C6 1.0000 0.2142 0.4872 0.3653 1.0000\n C C7 1.0000 0.7185 0.5276 0.8609 1.0000\n C C8 1.0000 0.5692 0.4105 0.3738 1.0000\n C C9 1.0000 0.2815 0.4724 0.1391 1.0000\n C C10 1.0000 0.7801 0.7544 0.9324 1.0000\n C C11 1.0000 0.3698 0.6124 0.8626 1.0000\n C C12 1.0000 0.5542 0.1278 0.7743 1.0000\n C C13 1.0000 0.7858 0.5128 0.6347 1.0000\n C C14 1.0000 0.3046 0.2524 0.4845 1.0000\n C C15 1.0000 0.7713 0.0793 0.6094 1.0000\n C C16 1.0000 0.4458 0.8722 0.2257 1.0000\n C C17 1.0000 0.0921 0.9552 0.2169 1.0000\n C C18 1.0000 0.2199 0.2456 0.0676 1.0000\n C C19 1.0000 0.2287 0.9207 0.3906 1.0000\n Se Se1 1.0000 0.1098 0.2207 0.3021 1.0000\n Se Se2 1.0000 0.4556 0.8732 0.6884 1.0000\n Se Se3 1.0000 0.5444 0.1268 0.3116 1.0000\n Se Se4 1.0000 0.8902 0.7793 0.6979 1.0000\n O O1 1.0000 0.2213 0.5860 0.1205 1.0000\n O O2 1.0000 0.6638 0.0949 0.0210 1.0000\n O O3 1.0000 0.2950 0.5361 0.6174 1.0000\n O O4 1.0000 0.8774 0.4094 0.6333 1.0000\n O O5 1.0000 0.2372 0.5463 0.8799 1.0000\n O O6 1.0000 0.1226 0.5906 0.3667 1.0000\n O O7 1.0000 0.0340 0.0760 0.8175 1.0000\n O O8 1.0000 0.5454 0.7831 0.1976 1.0000\n O O9 1.0000 0.9660 0.9240 0.1825 1.0000\n O O10 1.0000 0.7277 0.7970 0.4366 1.0000\n O O11 1.0000 0.3362 0.9051 0.9790 1.0000\n O O12 1.0000 0.8790 0.7689 0.9885 1.0000\n O O13 1.0000 0.2723 0.2030 0.5634 1.0000\n O O14 1.0000 0.1939 0.8669 0.4683 1.0000\n O O15 1.0000 0.4546 0.2169 0.8024 1.0000\n O O16 1.0000 0.8061 0.1331 0.5317 1.0000\n O O17 1.0000 0.1210 0.2311 0.0115 1.0000\n O O18 1.0000 0.7628 0.4537 0.1201 1.0000\n O O19 1.0000 0.7050 0.4639 0.3826 1.0000\n O O20 1.0000 0.7787 0.4140 0.8795 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SbCNCl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.0573\n_cell_length_b 12.0573\n_cell_length_c 10.5363\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbCNCl4O\n_chemical_formula_sum 'Sb6 C6 N6 Cl24 O6'\n_cell_volume 1326.5492\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.6341 0.9527 0.2500 1\n Sb Sb1 1 0.3186 0.3659 0.2500 1\n Sb Sb2 1 0.9527 0.3186 0.7500 1\n Sb Sb3 1 0.0473 0.6814 0.2500 1\n Sb Sb4 1 0.6814 0.6341 0.7500 1\n Sb Sb5 1 0.3659 0.0473 0.7500 1\n C C6 1 0.2967 0.7559 0.2500 1\n C C7 1 0.7559 0.4592 0.7500 1\n C C8 1 0.7033 0.2441 0.7500 1\n C C9 1 0.4592 0.7033 0.2500 1\n C C10 1 0.2441 0.5408 0.2500 1\n C C11 1 0.5408 0.2967 0.7500 1\n N N12 1 0.3717 0.5778 0.2500 1\n N N13 1 0.7939 0.3717 0.7500 1\n N N14 1 0.5778 0.2061 0.7500 1\n N N15 1 0.2061 0.6283 0.2500 1\n N N16 1 0.4222 0.7939 0.2500 1\n N N17 1 0.6283 0.4222 0.7500 1\n Cl Cl18 1 0.8149 0.8559 0.7500 1\n Cl Cl19 1 0.9590 0.8149 0.2500 1\n Cl Cl20 1 0.6872 0.6200 0.5271 1\n Cl Cl21 1 0.8559 0.0410 0.2500 1\n Cl Cl22 1 0.6200 0.9328 0.4729 1\n Cl Cl23 1 0.3800 0.0672 0.9729 1\n Cl Cl24 1 0.3952 0.8694 0.7500 1\n Cl Cl25 1 0.3128 0.3800 0.4729 1\n Cl Cl26 1 0.0672 0.6872 0.0271 1\n Cl Cl27 1 0.9328 0.3128 0.5271 1\n Cl Cl28 1 0.1306 0.5258 0.7500 1\n Cl Cl29 1 0.6048 0.1306 0.2500 1\n Cl Cl30 1 0.6200 0.9328 0.0271 1\n Cl Cl31 1 0.9328 0.3128 0.9729 1\n Cl Cl32 1 0.0672 0.6872 0.4729 1\n Cl Cl33 1 0.3800 0.0672 0.5271 1\n Cl Cl34 1 0.8694 0.4742 0.2500 1\n Cl Cl35 1 0.1851 0.1441 0.2500 1\n Cl Cl36 1 0.1441 0.9590 0.7500 1\n Cl Cl37 1 0.6872 0.6200 0.9729 1\n Cl Cl38 1 0.3128 0.3800 0.0271 1\n Cl Cl39 1 0.4742 0.6048 0.7500 1\n Cl Cl40 1 0.0410 0.1851 0.7500 1\n Cl Cl41 1 0.5258 0.3952 0.2500 1\n O O42 1 0.2510 0.8316 0.2500 1\n O O43 1 0.1684 0.4194 0.2500 1\n O O44 1 0.4194 0.2510 0.7500 1\n O O45 1 0.5806 0.7490 0.2500 1\n O O46 1 0.7490 0.1684 0.7500 1\n O O47 1 0.8316 0.5806 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Sb6C6N6Cl23O6\n_chemical_formula_sum \"Sb6 C6 N6 Cl23 O6\"\n_cell_length_a 12.0573\n_cell_length_b 12.0573\n_cell_length_c 10.5363\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.6341 0.9527 0.2500 1.0000\n Sb Sb2 1.0000 0.3186 0.3659 0.2500 1.0000\n Sb Sb3 1.0000 0.9527 0.3186 0.7500 1.0000\n Sb Sb4 1.0000 0.0473 0.6814 0.2500 1.0000\n Sb Sb5 1.0000 0.6814 0.6341 0.7500 1.0000\n Sb Sb6 1.0000 0.3659 0.0473 0.7500 1.0000\n C C1 1.0000 0.2967 0.7559 0.2500 1.0000\n C C2 1.0000 0.7559 0.4592 0.7500 1.0000\n C C3 1.0000 0.7033 0.2441 0.7500 1.0000\n C C4 1.0000 0.4592 0.7033 0.2500 1.0000\n C C5 1.0000 0.2441 0.5408 0.2500 1.0000\n C C6 1.0000 0.5408 0.2967 0.7500 1.0000\n N N1 1.0000 0.3717 0.5778 0.2500 1.0000\n N N2 1.0000 0.7939 0.3717 0.7500 1.0000\n N N3 1.0000 0.5778 0.2061 0.7500 1.0000\n N N4 1.0000 0.2061 0.6283 0.2500 1.0000\n N N5 1.0000 0.4222 0.7939 0.2500 1.0000\n N N6 1.0000 0.6283 0.4222 0.7500 1.0000\n Cl Cl1 1.0000 0.8149 0.8559 0.7500 1.0000\n Cl Cl2 1.0000 0.9590 0.8149 0.2500 1.0000\n Cl Cl3 1.0000 0.8559 0.0410 0.2500 1.0000\n Cl Cl4 1.0000 0.6200 0.9328 0.4729 1.0000\n Cl Cl5 1.0000 0.3800 0.0672 0.9729 1.0000\n Cl Cl6 1.0000 0.3952 0.8694 0.7500 1.0000\n Cl Cl7 1.0000 0.3128 0.3800 0.4729 1.0000\n Cl Cl8 1.0000 0.0672 0.6872 0.0271 1.0000\n Cl Cl9 1.0000 0.9328 0.3128 0.5271 1.0000\n Cl Cl10 1.0000 0.1306 0.5258 0.7500 1.0000\n Cl Cl11 1.0000 0.6048 0.1306 0.2500 1.0000\n Cl Cl12 1.0000 0.6200 0.9328 0.0271 1.0000\n Cl Cl13 1.0000 0.9328 0.3128 0.9729 1.0000\n Cl Cl14 1.0000 0.0672 0.6872 0.4729 1.0000\n Cl Cl15 1.0000 0.3800 0.0672 0.5271 1.0000\n Cl Cl16 1.0000 0.8694 0.4742 0.2500 1.0000\n Cl Cl17 1.0000 0.1851 0.1441 0.2500 1.0000\n Cl Cl18 1.0000 0.1441 0.9590 0.7500 1.0000\n Cl Cl19 1.0000 0.6872 0.6200 0.9729 1.0000\n Cl Cl20 1.0000 0.3128 0.3800 0.0271 1.0000\n Cl Cl21 1.0000 0.4742 0.6048 0.7500 1.0000\n Cl Cl22 1.0000 0.0410 0.1851 0.7500 1.0000\n Cl Cl23 1.0000 0.5258 0.3952 0.2500 1.0000\n O O1 1.0000 0.2510 0.8316 0.2500 1.0000\n O O2 1.0000 0.1684 0.4194 0.2500 1.0000\n O O3 1.0000 0.4194 0.2510 0.7500 1.0000\n O O4 1.0000 0.5806 0.7490 0.2500 1.0000\n O O5 1.0000 0.7490 0.1684 0.7500 1.0000\n O O6 1.0000 0.8316 0.5806 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb2Sb4O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.5030\n_cell_length_b 10.5030\n_cell_length_c 7.2381\n_cell_angle_alpha 85.0980\n_cell_angle_beta 85.0980\n_cell_angle_gamma 42.4373\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Sb4O11\n_chemical_formula_sum 'Rb4 Sb8 O22'\n_cell_volume 536.5205\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5086 0.5086 0.7447 1\n Rb Rb1 1 0.2649 0.2649 0.0069 1\n Rb Rb2 1 0.4914 0.4914 0.2553 1\n Rb Rb3 1 0.7351 0.7351 0.9931 1\n Sb Sb4 1 0.9284 0.9284 0.0984 1\n Sb Sb5 1 0.4314 0.9175 0.5634 1\n Sb Sb6 1 0.0825 0.5686 0.4366 1\n Sb Sb7 1 0.9175 0.4314 0.5634 1\n Sb Sb8 1 0.9243 0.9243 0.6169 1\n Sb Sb9 1 0.0716 0.0716 0.9016 1\n Sb Sb10 1 0.0757 0.0757 0.3831 1\n Sb Sb11 1 0.5686 0.0825 0.4366 1\n O O12 1 0.0508 0.4762 0.6665 1\n O O13 1 0.1172 0.1172 0.1322 1\n O O14 1 0.4762 0.0508 0.6665 1\n O O15 1 0.1655 0.6573 0.5702 1\n O O16 1 0.8334 0.8334 0.5089 1\n O O17 1 0.3394 0.3394 0.3601 1\n O O18 1 0.3259 0.9312 0.8091 1\n O O19 1 0.8293 0.1707 -0.0000 1\n O O20 1 0.6573 0.1655 0.5702 1\n O O21 1 0.6741 0.0688 0.1909 1\n O O22 1 0.1666 0.1666 0.4911 1\n O O23 1 0.8345 0.3427 0.4298 1\n O O24 1 0.0688 0.6741 0.1909 1\n O O25 1 0.1707 0.8293 -0.0000 1\n O O26 1 0.5238 0.9492 0.3335 1\n O O27 1 0.9312 0.3259 0.8091 1\n O O28 1 0.6606 0.6606 0.6399 1\n O O29 1 0.9765 0.9765 0.3455 1\n O O30 1 0.9492 0.5238 0.3335 1\n O O31 1 0.3427 0.8345 0.4298 1\n O O32 1 0.0235 0.0235 0.6545 1\n O O33 1 0.8828 0.8828 0.8678 1\n", + "output": "data_image0\n_chemical_formula_structural Rb4Sb7O22\n_chemical_formula_sum \"Rb4 Sb7 O22\"\n_cell_length_a 10.5030\n_cell_length_b 10.5030\n_cell_length_c 7.2381\n_cell_angle_alpha 85.0980\n_cell_angle_beta 85.0980\n_cell_angle_gamma 42.4373\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5086 0.5086 0.7447 1.0000\n Rb Rb2 1.0000 0.2649 0.2649 0.0069 1.0000\n Rb Rb3 1.0000 0.4914 0.4914 0.2553 1.0000\n Rb Rb4 1.0000 0.7351 0.7351 0.9931 1.0000\n Sb Sb1 1.0000 0.9284 0.9284 0.0984 1.0000\n Sb Sb2 1.0000 0.4314 0.9175 0.5634 1.0000\n Sb Sb3 1.0000 0.0825 0.5686 0.4366 1.0000\n Sb Sb4 1.0000 0.9175 0.4314 0.5634 1.0000\n Sb Sb5 1.0000 0.9243 0.9243 0.6169 1.0000\n Sb Sb6 1.0000 0.0757 0.0757 0.3831 1.0000\n Sb Sb7 1.0000 0.5686 0.0825 0.4366 1.0000\n O O1 1.0000 0.0508 0.4762 0.6665 1.0000\n O O2 1.0000 0.1172 0.1172 0.1322 1.0000\n O O3 1.0000 0.4762 0.0508 0.6665 1.0000\n O O4 1.0000 0.1655 0.6573 0.5702 1.0000\n O O5 1.0000 0.8334 0.8334 0.5089 1.0000\n O O6 1.0000 0.3394 0.3394 0.3601 1.0000\n O O7 1.0000 0.3259 0.9312 0.8091 1.0000\n O O8 1.0000 0.8293 0.1707 1.0000 1.0000\n O O9 1.0000 0.6573 0.1655 0.5702 1.0000\n O O10 1.0000 0.6741 0.0688 0.1909 1.0000\n O O11 1.0000 0.1666 0.1666 0.4911 1.0000\n O O12 1.0000 0.8345 0.3427 0.4298 1.0000\n O O13 1.0000 0.0688 0.6741 0.1909 1.0000\n O O14 1.0000 0.1707 0.8293 1.0000 1.0000\n O O15 1.0000 0.5238 0.9492 0.3335 1.0000\n O O16 1.0000 0.9312 0.3259 0.8091 1.0000\n O O17 1.0000 0.6606 0.6606 0.6399 1.0000\n O O18 1.0000 0.9765 0.9765 0.3455 1.0000\n O O19 1.0000 0.9492 0.5238 0.3335 1.0000\n O O20 1.0000 0.3427 0.8345 0.4298 1.0000\n O O21 1.0000 0.0235 0.0235 0.6545 1.0000\n O O22 1.0000 0.8828 0.8828 0.8678 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AgBi2S3Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0285\n_cell_length_b 7.8512\n_cell_length_c 10.9146\n_cell_angle_alpha 77.1192\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBi2S3Cl\n_chemical_formula_sum 'Ag2 Bi4 S6 Cl2'\n_cell_volume 336.5259\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.2500 0.9411 0.4063 1\n Ag Ag1 1 0.7500 0.0589 0.5937 1\n Bi Bi2 1 0.2500 0.4592 0.3459 1\n Bi Bi3 1 0.7500 0.5408 0.6541 1\n Bi Bi4 1 0.7500 0.1870 0.0729 1\n Bi Bi5 1 0.2500 0.8130 0.9271 1\n S S6 1 0.2500 0.9595 0.1458 1\n S S7 1 0.7500 0.6822 0.4136 1\n S S8 1 0.2500 0.3178 0.5864 1\n S S9 1 0.7500 0.0405 0.8542 1\n S S10 1 0.7500 0.2000 0.3382 1\n S S11 1 0.2500 0.8000 0.6618 1\n Cl Cl12 1 0.2500 0.4043 0.8979 1\n Cl Cl13 1 0.7500 0.5957 0.1021 1\n", + "output": "data_image0\n_chemical_formula_structural AgBi4S6Cl2\n_chemical_formula_sum \"Ag1 Bi4 S6 Cl2\"\n_cell_length_a 4.0285\n_cell_length_b 7.8512\n_cell_length_c 10.9146\n_cell_angle_alpha 77.1192\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.7500 0.0589 0.5937 1.0000\n Bi Bi1 1.0000 0.2500 0.4592 0.3459 1.0000\n Bi Bi2 1.0000 0.7500 0.5408 0.6541 1.0000\n Bi Bi3 1.0000 0.7500 0.1870 0.0729 1.0000\n Bi Bi4 1.0000 0.2500 0.8130 0.9271 1.0000\n S S1 1.0000 0.2500 0.9595 0.1458 1.0000\n S S2 1.0000 0.7500 0.6822 0.4136 1.0000\n S S3 1.0000 0.2500 0.3178 0.5864 1.0000\n S S4 1.0000 0.7500 0.0405 0.8542 1.0000\n S S5 1.0000 0.7500 0.2000 0.3382 1.0000\n S S6 1.0000 0.2500 0.8000 0.6618 1.0000\n Cl Cl1 1.0000 0.2500 0.4043 0.8979 1.0000\n Cl Cl2 1.0000 0.7500 0.5957 0.1021 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9711\n_cell_length_b 4.9711\n_cell_length_c 6.2111\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.0097\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SO4\n_chemical_formula_sum 'Li4 S2 O8'\n_cell_volume 142.3048\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.5000 1\n Li Li1 1 0.1749 0.8251 0.2500 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.8251 0.1749 0.7500 1\n S S4 1 0.1466 0.8534 0.7500 1\n S S5 1 0.8534 0.1466 0.2500 1\n O O6 1 0.7452 0.8208 0.2500 1\n O O7 1 0.1792 0.2548 0.2500 1\n O O8 1 0.7492 0.2508 0.4443 1\n O O9 1 0.2548 0.1792 0.7500 1\n O O10 1 0.7492 0.2508 0.0557 1\n O O11 1 0.8208 0.7452 0.7500 1\n O O12 1 0.2508 0.7492 0.5557 1\n O O13 1 0.2508 0.7492 0.9443 1\n", + "output": "data_image0\n_chemical_formula_structural Li4S2O7\n_chemical_formula_sum \"Li4 S2 O7\"\n_cell_length_a 4.9711\n_cell_length_b 4.9711\n_cell_length_c 6.2111\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.0097\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li2 1.0000 0.1749 0.8251 0.2500 1.0000\n Li Li3 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li4 1.0000 0.8251 0.1749 0.7500 1.0000\n S S1 1.0000 0.1466 0.8534 0.7500 1.0000\n S S2 1.0000 0.8534 0.1466 0.2500 1.0000\n O O1 1.0000 0.7452 0.8208 0.2500 1.0000\n O O2 1.0000 0.1792 0.2548 0.2500 1.0000\n O O3 1.0000 0.7492 0.2508 0.4443 1.0000\n O O4 1.0000 0.2548 0.1792 0.7500 1.0000\n O O5 1.0000 0.8208 0.7452 0.7500 1.0000\n O O6 1.0000 0.2508 0.7492 0.5557 1.0000\n O O7 1.0000 0.2508 0.7492 0.9443 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8685\n_cell_length_b 5.5408\n_cell_length_c 5.5770\n_cell_angle_alpha 119.0170\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo4 O8'\n_cell_volume 131.5588\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.9922 0.9833 0.2132 1\n Mo Mo1 1 0.5078 0.4833 0.7132 1\n Mo Mo2 1 0.0078 0.0167 0.7868 1\n Mo Mo3 1 0.4922 0.5167 0.2868 1\n O O4 1 0.2810 0.2659 0.3777 1\n O O5 1 0.2190 0.7659 0.8777 1\n O O6 1 0.7809 0.2341 0.1223 1\n O O7 1 0.7191 0.7341 0.6223 1\n O O8 1 0.8021 0.2011 0.5917 1\n O O9 1 0.6979 0.7011 0.0917 1\n O O10 1 0.3021 0.2989 0.9083 1\n O O11 1 0.1979 0.7989 0.4083 1\n", + "output": "data_image0\n_chemical_formula_structural Mo3O8\n_chemical_formula_sum \"Mo3 O8\"\n_cell_length_a 4.8685\n_cell_length_b 5.5408\n_cell_length_c 5.5770\n_cell_angle_alpha 119.0170\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0000 0.9922 0.9833 0.2132 1.0000\n Mo Mo2 1.0000 0.5078 0.4833 0.7132 1.0000\n Mo Mo3 1.0000 0.4922 0.5167 0.2868 1.0000\n O O1 1.0000 0.2810 0.2659 0.3777 1.0000\n O O2 1.0000 0.2190 0.7659 0.8777 1.0000\n O O3 1.0000 0.7809 0.2341 0.1223 1.0000\n O O4 1.0000 0.7191 0.7341 0.6223 1.0000\n O O5 1.0000 0.8021 0.2011 0.5917 1.0000\n O O6 1.0000 0.6979 0.7011 0.0917 1.0000\n O O7 1.0000 0.3021 0.2989 0.9083 1.0000\n O O8 1.0000 0.1979 0.7989 0.4083 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 38 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GdH6C4NO9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1509\n_cell_length_b 7.9526\n_cell_length_c 12.3801\n_cell_angle_alpha 50.4406\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdH6C4NO9\n_chemical_formula_sum 'Gd2 H12 C8 N2 O18'\n_cell_volume 466.8786\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.6037 0.5000 0.2500 1\n Gd Gd1 1 0.3963 0.5000 0.7500 1\n H H2 1 0.9197 0.0353 0.3026 1\n H H3 1 0.0853 0.6050 0.1697 1\n H H4 1 0.8854 0.8667 0.8215 1\n H H5 1 0.0853 0.3950 0.3303 1\n H H6 1 0.9197 0.9647 0.1974 1\n H H7 1 0.9147 0.3950 0.8303 1\n H H8 1 0.1146 0.8667 0.3215 1\n H H9 1 0.9147 0.6050 0.6697 1\n H H10 1 0.0803 0.0353 0.8026 1\n H H11 1 0.0803 0.9647 0.6974 1\n H H12 1 0.8854 0.1333 0.6785 1\n H H13 1 0.1146 0.1333 0.1785 1\n C C14 1 0.4044 0.4204 0.0425 1\n C C15 1 0.4044 0.5796 0.4575 1\n C C16 1 0.6104 0.0331 0.0132 1\n C C17 1 0.3896 0.9669 0.9868 1\n C C18 1 0.3896 0.0331 0.5132 1\n C C19 1 0.6104 0.9669 0.4868 1\n C C20 1 0.5956 0.4204 0.5425 1\n C C21 1 0.5956 0.5796 0.9575 1\n N N22 1 0.0165 0.0000 0.2500 1\n N N23 1 0.9835 0.0000 0.7500 1\n O O24 1 0.3888 0.3368 0.1698 1\n O O25 1 0.7228 0.8826 0.1173 1\n O O26 1 0.3391 0.7668 0.0708 1\n O O27 1 0.2772 0.1174 0.8827 1\n O O28 1 0.2767 0.3830 0.9794 1\n O O29 1 0.6112 0.3368 0.6698 1\n O O30 1 0.7233 0.3830 0.4794 1\n O O31 1 0.6609 0.2332 0.9292 1\n O O32 1 0.6609 0.7668 0.5708 1\n O O33 1 0.7233 0.6170 0.0206 1\n O O34 1 0.2772 0.8826 0.6173 1\n O O35 1 0.3391 0.2332 0.4292 1\n O O36 1 0.3888 0.6632 0.3302 1\n O O37 1 0.7228 0.1174 0.3827 1\n O O38 1 0.9904 0.5000 0.2500 1\n O O39 1 0.0096 0.5000 0.7500 1\n O O40 1 0.6112 0.6632 0.8302 1\n O O41 1 0.2767 0.6170 0.5206 1\n", + "output": "data_image0\n_chemical_formula_structural Gd2H12C8N2O17\n_chemical_formula_sum \"Gd2 H12 C8 N2 O17\"\n_cell_length_a 6.1509\n_cell_length_b 7.9526\n_cell_length_c 12.3801\n_cell_angle_alpha 50.4406\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.6037 0.5000 0.2500 1.0000\n Gd Gd2 1.0000 0.3963 0.5000 0.7500 1.0000\n H H1 1.0000 0.9197 0.0353 0.3026 1.0000\n H H2 1.0000 0.0853 0.6050 0.1697 1.0000\n H H3 1.0000 0.8854 0.8667 0.8215 1.0000\n H H4 1.0000 0.0853 0.3950 0.3303 1.0000\n H H5 1.0000 0.9197 0.9647 0.1974 1.0000\n H H6 1.0000 0.9147 0.3950 0.8303 1.0000\n H H7 1.0000 0.1146 0.8667 0.3215 1.0000\n H H8 1.0000 0.9147 0.6050 0.6697 1.0000\n H H9 1.0000 0.0803 0.0353 0.8026 1.0000\n H H10 1.0000 0.0803 0.9647 0.6974 1.0000\n H H11 1.0000 0.8854 0.1333 0.6785 1.0000\n H H12 1.0000 0.1146 0.1333 0.1785 1.0000\n C C1 1.0000 0.4044 0.4204 0.0425 1.0000\n C C2 1.0000 0.4044 0.5796 0.4575 1.0000\n C C3 1.0000 0.6104 0.0331 0.0132 1.0000\n C C4 1.0000 0.3896 0.9669 0.9868 1.0000\n C C5 1.0000 0.3896 0.0331 0.5132 1.0000\n C C6 1.0000 0.6104 0.9669 0.4868 1.0000\n C C7 1.0000 0.5956 0.4204 0.5425 1.0000\n C C8 1.0000 0.5956 0.5796 0.9575 1.0000\n N N1 1.0000 0.0165 0.0000 0.2500 1.0000\n N N2 1.0000 0.9835 0.0000 0.7500 1.0000\n O O1 1.0000 0.3888 0.3368 0.1698 1.0000\n O O2 1.0000 0.7229 0.8826 0.1173 1.0000\n O O3 1.0000 0.3391 0.7668 0.0708 1.0000\n O O4 1.0000 0.2772 0.1174 0.8827 1.0000\n O O5 1.0000 0.2767 0.3830 0.9794 1.0000\n O O6 1.0000 0.6112 0.3368 0.6698 1.0000\n O O7 1.0000 0.7233 0.3830 0.4794 1.0000\n O O8 1.0000 0.6609 0.2332 0.9292 1.0000\n O O9 1.0000 0.6609 0.7668 0.5708 1.0000\n O O10 1.0000 0.7233 0.6170 0.0206 1.0000\n O O11 1.0000 0.2772 0.8826 0.6173 1.0000\n O O12 1.0000 0.3391 0.2332 0.4292 1.0000\n O O13 1.0000 0.3888 0.6632 0.3302 1.0000\n O O14 1.0000 0.7229 0.1174 0.3827 1.0000\n O O15 1.0000 0.0096 0.5000 0.7500 1.0000\n O O16 1.0000 0.6112 0.6632 0.8302 1.0000\n O O17 1.0000 0.2767 0.6170 0.5206 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3Ta6Si4O23\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1538\n_cell_length_b 9.1538\n_cell_length_c 7.6625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Ta6Si4O23\n_chemical_formula_sum 'Ba3 Ta6 Si4 O23'\n_cell_volume 556.0384\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0000 0.5898 0.5000 1\n Ba Ba1 1 0.4102 0.4102 0.5000 1\n Ba Ba2 1 0.5898 0.0000 0.5000 1\n Ta Ta3 1 0.2376 0.0000 0.7505 1\n Ta Ta4 1 0.0000 0.2376 0.2495 1\n Ta Ta5 1 0.7624 0.7624 0.2495 1\n Ta Ta6 1 0.7624 0.7624 0.7505 1\n Ta Ta7 1 0.2376 0.0000 0.2495 1\n Ta Ta8 1 0.0000 0.2376 0.7505 1\n Si Si9 1 0.6667 0.3333 0.7901 1\n Si Si10 1 0.3333 0.6667 0.7901 1\n Si Si11 1 0.6667 0.3333 0.2099 1\n Si Si12 1 0.3333 0.6667 0.2099 1\n O O13 1 0.1728 0.1728 0.7341 1\n O O14 1 0.1865 0.4851 0.7127 1\n O O15 1 0.2985 0.8135 0.7127 1\n O O16 1 0.1865 0.4851 0.2873 1\n O O17 1 0.8272 0.0000 0.7341 1\n O O18 1 0.7201 0.7201 0.0000 1\n O O19 1 0.8272 0.0000 0.2659 1\n O O20 1 0.5149 0.7015 0.7127 1\n O O21 1 0.8135 0.2985 0.2873 1\n O O22 1 0.2799 0.0000 0.0000 1\n O O23 1 0.4851 0.1865 0.7127 1\n O O24 1 0.4851 0.1865 0.2873 1\n O O25 1 0.7015 0.5149 0.2873 1\n O O26 1 0.1728 0.1728 0.2659 1\n O O27 1 0.7015 0.5149 0.7127 1\n O O28 1 0.0000 0.2799 0.0000 1\n O O29 1 0.6667 0.3333 0.0000 1\n O O30 1 0.5149 0.7015 0.2873 1\n O O31 1 0.0000 0.8272 0.7341 1\n O O32 1 0.0000 0.8272 0.2659 1\n O O33 1 0.8135 0.2985 0.7127 1\n O O34 1 0.3333 0.6667 0.0000 1\n O O35 1 0.2985 0.8135 0.2873 1\n", + "output": "data_image0\n_chemical_formula_structural Ba3Ta6Si3O23\n_chemical_formula_sum \"Ba3 Ta6 Si3 O23\"\n_cell_length_a 9.1538\n_cell_length_b 9.1538\n_cell_length_c 7.6625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.0000 0.5898 0.5000 1.0000\n Ba Ba2 1.0000 0.4102 0.4102 0.5000 1.0000\n Ba Ba3 1.0000 0.5898 0.0000 0.5000 1.0000\n Ta Ta1 1.0000 0.2376 0.0000 0.7505 1.0000\n Ta Ta2 1.0000 0.0000 0.2376 0.2495 1.0000\n Ta Ta3 1.0000 0.7624 0.7624 0.2495 1.0000\n Ta Ta4 1.0000 0.7624 0.7624 0.7505 1.0000\n Ta Ta5 1.0000 0.2376 0.0000 0.2495 1.0000\n Ta Ta6 1.0000 0.0000 0.2376 0.7505 1.0000\n Si Si1 1.0000 0.6667 0.3333 0.7901 1.0000\n Si Si2 1.0000 0.3333 0.6667 0.7901 1.0000\n Si Si3 1.0000 0.6667 0.3333 0.2099 1.0000\n O O1 1.0000 0.1728 0.1728 0.7341 1.0000\n O O2 1.0000 0.1865 0.4851 0.7127 1.0000\n O O3 1.0000 0.2985 0.8135 0.7127 1.0000\n O O4 1.0000 0.1865 0.4851 0.2873 1.0000\n O O5 1.0000 0.8272 0.0000 0.7341 1.0000\n O O6 1.0000 0.7201 0.7201 0.0000 1.0000\n O O7 1.0000 0.8272 0.0000 0.2659 1.0000\n O O8 1.0000 0.5149 0.7015 0.7127 1.0000\n O O9 1.0000 0.8135 0.2985 0.2873 1.0000\n O O10 1.0000 0.2799 0.0000 0.0000 1.0000\n O O11 1.0000 0.4851 0.1865 0.7127 1.0000\n O O12 1.0000 0.4851 0.1865 0.2873 1.0000\n O O13 1.0000 0.7015 0.5149 0.2873 1.0000\n O O14 1.0000 0.1728 0.1728 0.2659 1.0000\n O O15 1.0000 0.7015 0.5149 0.7127 1.0000\n O O16 1.0000 0.0000 0.2799 0.0000 1.0000\n O O17 1.0000 0.6667 0.3333 0.0000 1.0000\n O O18 1.0000 0.5149 0.7015 0.2873 1.0000\n O O19 1.0000 0.0000 0.8272 0.7341 1.0000\n O O20 1.0000 0.0000 0.8272 0.2659 1.0000\n O O21 1.0000 0.8135 0.2985 0.7127 1.0000\n O O22 1.0000 0.3333 0.6667 0.0000 1.0000\n O O23 1.0000 0.2985 0.8135 0.2873 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsZr2(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7949\n_cell_length_b 9.7949\n_cell_length_c 9.7949\n_cell_angle_alpha 53.1599\n_cell_angle_beta 53.1599\n_cell_angle_gamma 53.1599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZr2(PO4)3\n_chemical_formula_sum 'Cs2 Zr4 P6 O24'\n_cell_volume 558.0064\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0000 0.0000 0.0000 1\n Cs Cs1 1 0.5000 0.5000 0.5000 1\n Zr Zr2 1 0.1522 0.1522 0.1522 1\n Zr Zr3 1 0.6522 0.6522 0.6522 1\n Zr Zr4 1 0.3478 0.3478 0.3478 1\n Zr Zr5 1 0.8478 0.8478 0.8478 1\n P P6 1 0.5333 0.9667 0.2500 1\n P P7 1 0.9667 0.2500 0.5333 1\n P P8 1 0.2500 0.5333 0.9667 1\n P P9 1 0.0333 0.7500 0.4667 1\n P P10 1 0.4667 0.0333 0.7500 1\n P P11 1 0.7500 0.4667 0.0333 1\n O O12 1 0.1941 0.5761 0.4247 1\n O O13 1 0.8059 0.4239 0.5753 1\n O O14 1 0.0133 0.7382 0.6421 1\n O O15 1 0.0753 0.9239 0.3059 1\n O O16 1 0.7382 0.6421 0.0133 1\n O O17 1 0.6941 0.9247 0.0761 1\n O O18 1 0.6421 0.0133 0.7382 1\n O O19 1 0.5761 0.4247 0.1941 1\n O O20 1 0.7618 0.4867 0.8579 1\n O O21 1 0.5753 0.8059 0.4239 1\n O O22 1 0.1421 0.2382 0.5133 1\n O O23 1 0.9239 0.3059 0.0753 1\n O O24 1 0.4239 0.5753 0.8059 1\n O O25 1 0.4867 0.8579 0.7618 1\n O O26 1 0.9867 0.2618 0.3579 1\n O O27 1 0.3579 0.9867 0.2618 1\n O O28 1 0.2618 0.3579 0.9867 1\n O O29 1 0.9247 0.0761 0.6941 1\n O O30 1 0.5133 0.1421 0.2382 1\n O O31 1 0.0761 0.6941 0.9247 1\n O O32 1 0.2382 0.5133 0.1421 1\n O O33 1 0.3059 0.0753 0.9239 1\n O O34 1 0.8579 0.7618 0.4867 1\n O O35 1 0.4247 0.1941 0.5761 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Zr4P6O23\n_chemical_formula_sum \"Cs2 Zr4 P6 O23\"\n_cell_length_a 9.7949\n_cell_length_b 9.7949\n_cell_length_c 9.7949\n_cell_angle_alpha 53.1599\n_cell_angle_beta 53.1599\n_cell_angle_gamma 53.1599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cs Cs2 1.0000 0.5000 0.5000 0.5000 1.0000\n Zr Zr1 1.0000 0.1522 0.1522 0.1522 1.0000\n Zr Zr2 1.0000 0.6522 0.6522 0.6522 1.0000\n Zr Zr3 1.0000 0.3478 0.3478 0.3478 1.0000\n Zr Zr4 1.0000 0.8478 0.8478 0.8478 1.0000\n P P1 1.0000 0.5333 0.9667 0.2500 1.0000\n P P2 1.0000 0.9667 0.2500 0.5333 1.0000\n P P3 1.0000 0.2500 0.5333 0.9667 1.0000\n P P4 1.0000 0.0333 0.7500 0.4667 1.0000\n P P5 1.0000 0.4667 0.0333 0.7500 1.0000\n P P6 1.0000 0.7500 0.4667 0.0333 1.0000\n O O1 1.0000 0.1941 0.5761 0.4247 1.0000\n O O2 1.0000 0.0133 0.7382 0.6421 1.0000\n O O3 1.0000 0.0753 0.9239 0.3059 1.0000\n O O4 1.0000 0.7382 0.6421 0.0133 1.0000\n O O5 1.0000 0.6941 0.9247 0.0761 1.0000\n O O6 1.0000 0.6421 0.0133 0.7382 1.0000\n O O7 1.0000 0.5761 0.4247 0.1941 1.0000\n O O8 1.0000 0.7618 0.4867 0.8579 1.0000\n O O9 1.0000 0.5753 0.8059 0.4239 1.0000\n O O10 1.0000 0.1421 0.2382 0.5133 1.0000\n O O11 1.0000 0.9239 0.3059 0.0753 1.0000\n O O12 1.0000 0.4239 0.5753 0.8059 1.0000\n O O13 1.0000 0.4867 0.8579 0.7618 1.0000\n O O14 1.0000 0.9867 0.2618 0.3579 1.0000\n O O15 1.0000 0.3579 0.9867 0.2618 1.0000\n O O16 1.0000 0.2618 0.3579 0.9867 1.0000\n O O17 1.0000 0.9247 0.0761 0.6941 1.0000\n O O18 1.0000 0.5133 0.1421 0.2382 1.0000\n O O19 1.0000 0.0761 0.6941 0.9247 1.0000\n O O20 1.0000 0.2382 0.5133 0.1421 1.0000\n O O21 1.0000 0.3059 0.0753 0.9239 1.0000\n O O22 1.0000 0.8579 0.7618 0.4867 1.0000\n O O23 1.0000 0.4247 0.1941 0.5761 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba4Ho(RuO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3943\n_cell_length_b 10.3943\n_cell_length_c 10.3943\n_cell_angle_alpha 33.2163\n_cell_angle_beta 33.2163\n_cell_angle_gamma 33.2163\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4Ho(RuO4)3\n_chemical_formula_sum 'Ba4 Ho1 Ru3 O12'\n_cell_volume 300.0114\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7145 0.7145 0.7145 1\n Ba Ba1 1 0.2855 0.2855 0.2855 1\n Ba Ba2 1 0.1292 0.1292 0.1292 1\n Ba Ba3 1 0.8708 0.8708 0.8708 1\n Ho Ho4 1 0.0000 0.0000 0.0000 1\n Ru Ru5 1 0.4131 0.4131 0.4131 1\n Ru Ru6 1 0.5000 0.5000 0.5000 1\n Ru Ru7 1 0.5869 0.5869 0.5869 1\n O O8 1 0.2185 0.2185 0.6925 1\n O O9 1 0.6125 0.1474 0.6125 1\n O O10 1 0.8526 0.3875 0.3875 1\n O O11 1 0.6125 0.6125 0.1474 1\n O O12 1 0.3875 0.3875 0.8526 1\n O O13 1 0.7815 0.7815 0.3075 1\n O O14 1 0.6925 0.2185 0.2185 1\n O O15 1 0.2185 0.6925 0.2185 1\n O O16 1 0.7815 0.3075 0.7815 1\n O O17 1 0.3875 0.8526 0.3875 1\n O O18 1 0.1474 0.6125 0.6125 1\n O O19 1 0.3075 0.7815 0.7815 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4HoRu3O11\n_chemical_formula_sum \"Ba4 Ho1 Ru3 O11\"\n_cell_length_a 10.3943\n_cell_length_b 10.3943\n_cell_length_c 10.3943\n_cell_angle_alpha 33.2163\n_cell_angle_beta 33.2163\n_cell_angle_gamma 33.2163\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7145 0.7145 0.7145 1.0000\n Ba Ba2 1.0000 0.2855 0.2855 0.2855 1.0000\n Ba Ba3 1.0000 0.1292 0.1292 0.1292 1.0000\n Ba Ba4 1.0000 0.8708 0.8708 0.8708 1.0000\n Ho Ho1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ru Ru1 1.0000 0.4131 0.4131 0.4131 1.0000\n Ru Ru2 1.0000 0.5000 0.5000 0.5000 1.0000\n Ru Ru3 1.0000 0.5869 0.5869 0.5869 1.0000\n O O1 1.0000 0.2185 0.2185 0.6925 1.0000\n O O2 1.0000 0.6125 0.1474 0.6125 1.0000\n O O3 1.0000 0.8526 0.3875 0.3875 1.0000\n O O4 1.0000 0.3875 0.3875 0.8526 1.0000\n O O5 1.0000 0.7815 0.7815 0.3075 1.0000\n O O6 1.0000 0.6925 0.2185 0.2185 1.0000\n O O7 1.0000 0.2185 0.6925 0.2185 1.0000\n O O8 1.0000 0.7815 0.3075 0.7815 1.0000\n O O9 1.0000 0.3875 0.8526 0.3875 1.0000\n O O10 1.0000 0.1474 0.6125 0.6125 1.0000\n O O11 1.0000 0.3075 0.7815 0.7815 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K4Sr(SiO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1651\n_cell_length_b 7.1651\n_cell_length_c 10.9991\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6355\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4Sr(SiO3)3\n_chemical_formula_sum 'K8 Sr2 Si6 O18'\n_cell_volume 521.1841\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.3418 0.7654 0.7500 1\n K K1 1 0.9449 0.0551 -0.0000 1\n K K2 1 0.5011 0.4989 -0.0000 1\n K K3 1 0.2346 0.6582 0.2500 1\n K K4 1 0.2193 0.2276 0.7500 1\n K K5 1 0.5011 0.4989 0.5000 1\n K K6 1 0.7724 0.7807 0.2500 1\n K K7 1 0.9449 0.0551 0.5000 1\n Sr Sr8 1 0.7250 0.2554 0.7500 1\n Sr Sr9 1 0.7446 0.2750 0.2500 1\n Si Si10 1 0.4086 0.9800 0.0311 1\n Si Si11 1 0.0200 0.5914 0.9689 1\n Si Si12 1 0.0200 0.5914 0.5311 1\n Si Si13 1 0.2603 0.1887 0.2500 1\n Si Si14 1 0.8113 0.7397 0.7500 1\n Si Si15 1 0.4086 0.9800 0.4689 1\n O O16 1 0.9464 0.7290 0.8711 1\n O O17 1 0.0271 0.4001 0.6028 1\n O O18 1 0.8869 0.5529 0.0905 1\n O O19 1 0.2710 0.0536 0.1289 1\n O O20 1 0.2710 0.0536 0.3711 1\n O O21 1 0.2598 0.7402 -0.0000 1\n O O22 1 0.4471 0.1131 0.5905 1\n O O23 1 0.4471 0.1131 0.9095 1\n O O24 1 0.5988 0.5483 0.7500 1\n O O25 1 0.2598 0.7402 0.5000 1\n O O26 1 0.5999 0.9729 0.1028 1\n O O27 1 0.0428 0.2011 0.2500 1\n O O28 1 0.7989 0.9572 0.7500 1\n O O29 1 0.4517 0.4012 0.2500 1\n O O30 1 0.8869 0.5529 0.4095 1\n O O31 1 0.0271 0.4001 0.8972 1\n O O32 1 0.5999 0.9729 0.3972 1\n O O33 1 0.9464 0.7290 0.6289 1\n", + "output": "data_image0\n_chemical_formula_structural K8Sr2Si5O18\n_chemical_formula_sum \"K8 Sr2 Si5 O18\"\n_cell_length_a 7.1651\n_cell_length_b 7.1651\n_cell_length_c 10.9991\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.6355\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.3418 0.7654 0.7500 1.0000\n K K2 1.0000 0.9449 0.0551 0.0000 1.0000\n K K3 1.0000 0.5011 0.4989 0.0000 1.0000\n K K4 1.0000 0.2346 0.6582 0.2500 1.0000\n K K5 1.0000 0.2193 0.2276 0.7500 1.0000\n K K6 1.0000 0.5011 0.4989 0.5000 1.0000\n K K7 1.0000 0.7724 0.7807 0.2500 1.0000\n K K8 1.0000 0.9449 0.0551 0.5000 1.0000\n Sr Sr1 1.0000 0.7250 0.2554 0.7500 1.0000\n Sr Sr2 1.0000 0.7446 0.2750 0.2500 1.0000\n Si Si1 1.0000 0.4086 0.9800 0.0311 1.0000\n Si Si2 1.0000 0.0200 0.5914 0.9689 1.0000\n Si Si3 1.0000 0.0200 0.5914 0.5311 1.0000\n Si Si4 1.0000 0.2603 0.1887 0.2500 1.0000\n Si Si5 1.0000 0.8113 0.7397 0.7500 1.0000\n O O1 1.0000 0.9464 0.7290 0.8711 1.0000\n O O2 1.0000 0.0271 0.4001 0.6028 1.0000\n O O3 1.0000 0.8869 0.5529 0.0905 1.0000\n O O4 1.0000 0.2710 0.0536 0.1289 1.0000\n O O5 1.0000 0.2710 0.0536 0.3711 1.0000\n O O6 1.0000 0.2598 0.7402 0.0000 1.0000\n O O7 1.0000 0.4471 0.1131 0.5905 1.0000\n O O8 1.0000 0.4471 0.1131 0.9095 1.0000\n O O9 1.0000 0.5988 0.5483 0.7500 1.0000\n O O10 1.0000 0.2598 0.7402 0.5000 1.0000\n O O11 1.0000 0.5999 0.9729 0.1028 1.0000\n O O12 1.0000 0.0428 0.2011 0.2500 1.0000\n O O13 1.0000 0.7989 0.9572 0.7500 1.0000\n O O14 1.0000 0.4517 0.4012 0.2500 1.0000\n O O15 1.0000 0.8869 0.5529 0.4095 1.0000\n O O16 1.0000 0.0271 0.4001 0.8972 1.0000\n O O17 1.0000 0.5999 0.9729 0.3972 1.0000\n O O18 1.0000 0.9464 0.7290 0.6289 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiLa4AuO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8996\n_cell_length_b 6.8996\n_cell_length_c 5.7880\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 130.4052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLa4AuO8\n_chemical_formula_sum 'Li1 La4 Au1 O8'\n_cell_volume 209.8158\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n La La1 1 0.6503 0.3497 0.5000 1\n La La2 1 0.1496 0.8504 0.0000 1\n La La3 1 0.8504 0.1496 0.0000 1\n La La4 1 0.3497 0.6503 0.5000 1\n Au Au5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.0000 0.5000 0.2492 1\n O O7 1 0.5000 0.0000 0.7508 1\n O O8 1 0.0000 0.5000 0.7508 1\n O O9 1 0.2491 0.2491 0.7490 1\n O O10 1 0.5000 0.0000 0.2492 1\n O O11 1 0.2491 0.2491 0.2510 1\n O O12 1 0.7509 0.7509 0.2510 1\n O O13 1 0.7509 0.7509 0.7490 1\n", + "output": "data_image0\n_chemical_formula_structural LiLa3AuO8\n_chemical_formula_sum \"Li1 La3 Au1 O8\"\n_cell_length_a 6.8996\n_cell_length_b 6.8996\n_cell_length_c 5.7880\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 130.4052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n La La1 1.0000 0.1496 0.8504 0.0000 1.0000\n La La2 1.0000 0.8504 0.1496 0.0000 1.0000\n La La3 1.0000 0.3497 0.6503 0.5000 1.0000\n Au Au1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.0000 0.5000 0.2492 1.0000\n O O2 1.0000 0.5000 0.0000 0.7508 1.0000\n O O3 1.0000 0.0000 0.5000 0.7508 1.0000\n O O4 1.0000 0.2491 0.2491 0.7490 1.0000\n O O5 1.0000 0.5000 0.0000 0.2492 1.0000\n O O6 1.0000 0.2491 0.2491 0.2510 1.0000\n O O7 1.0000 0.7509 0.7509 0.2510 1.0000\n O O8 1.0000 0.7509 0.7509 0.7490 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GdFe3(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6554\n_cell_length_b 9.6554\n_cell_length_c 7.6820\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdFe3(BO3)4\n_chemical_formula_sum 'Gd3 Fe9 B12 O36'\n_cell_volume 620.2152\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0000 0.3335 0.6667 1\n Gd Gd1 1 0.6665 0.6665 0.0000 1\n Gd Gd2 1 0.3335 0.0000 0.3333 1\n Fe Fe3 1 0.4503 0.7845 0.6636 1\n Fe Fe4 1 0.6658 0.2155 0.0030 1\n Fe Fe5 1 0.7845 0.4503 0.3364 1\n Fe Fe6 1 0.1161 0.1161 0.0000 1\n Fe Fe7 1 0.8839 0.0000 0.3333 1\n Fe Fe8 1 0.3342 0.5497 0.3303 1\n Fe Fe9 1 0.5497 0.3342 0.6697 1\n Fe Fe10 1 0.2155 0.6658 0.9970 1\n Fe Fe11 1 0.0000 0.8839 0.6667 1\n B B12 1 0.6672 0.6672 0.5000 1\n B B13 1 0.0000 0.3328 0.1667 1\n B B14 1 0.2195 0.2195 0.5000 1\n B B15 1 0.4478 0.3306 0.1704 1\n B B16 1 0.6694 0.1172 0.5038 1\n B B17 1 0.0000 0.7805 0.1667 1\n B B18 1 0.5522 0.8828 0.1629 1\n B B19 1 0.7805 0.0000 0.8333 1\n B B20 1 0.8828 0.5522 0.8371 1\n B B21 1 0.1172 0.6694 0.4962 1\n B B22 1 0.3328 0.0000 0.8333 1\n B B23 1 0.3306 0.4478 0.8296 1\n O O24 1 0.4760 0.1438 0.8358 1\n O O25 1 0.5887 0.3258 0.1771 1\n O O26 1 0.6922 0.8784 0.1816 1\n O O27 1 0.1438 0.4760 0.1642 1\n O O28 1 0.5240 0.6677 0.4975 1\n O O29 1 0.8562 0.3323 0.1691 1\n O O30 1 0.2126 0.3587 0.4836 1\n O O31 1 0.9239 0.0000 0.8333 1\n O O32 1 0.6742 0.2630 0.5105 1\n O O33 1 0.4777 0.4574 0.8168 1\n O O34 1 0.0000 0.1893 0.1667 1\n O O35 1 0.3323 0.8562 0.8309 1\n O O36 1 0.6677 0.5240 0.5025 1\n O O37 1 0.1862 0.3078 0.8483 1\n O O38 1 0.1893 0.0000 0.8333 1\n O O39 1 0.8784 0.6922 0.8184 1\n O O40 1 0.8138 0.1216 0.4850 1\n O O41 1 0.5223 0.9797 0.5165 1\n O O42 1 0.9797 0.5223 0.4835 1\n O O43 1 0.0761 0.0761 0.5000 1\n O O44 1 0.0203 0.5426 0.8499 1\n O O45 1 0.3258 0.5887 0.8229 1\n O O46 1 0.7370 0.4113 0.8438 1\n O O47 1 0.8539 0.6413 0.1830 1\n O O48 1 0.1461 0.7874 0.1503 1\n O O49 1 0.1216 0.8138 0.5150 1\n O O50 1 0.5426 0.0203 0.1501 1\n O O51 1 0.8107 0.8107 0.5000 1\n O O52 1 0.0000 0.9239 0.1667 1\n O O53 1 0.4574 0.4777 0.1832 1\n O O54 1 0.2630 0.6742 0.4895 1\n O O55 1 0.6413 0.8539 0.8170 1\n O O56 1 0.7874 0.1461 0.8497 1\n O O57 1 0.4113 0.7370 0.1562 1\n O O58 1 0.3587 0.2126 0.5164 1\n O O59 1 0.3078 0.1862 0.1517 1\n", + "output": "data_image0\n_chemical_formula_structural Gd3Fe9B11O36\n_chemical_formula_sum \"Gd3 Fe9 B11 O36\"\n_cell_length_a 9.6554\n_cell_length_b 9.6554\n_cell_length_c 7.6820\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1.0000 0.0000 0.3335 0.6667 1.0000\n Gd Gd2 1.0000 0.6665 0.6665 0.0000 1.0000\n Gd Gd3 1.0000 0.3335 0.0000 0.3333 1.0000\n Fe Fe1 1.0000 0.4503 0.7845 0.6636 1.0000\n Fe Fe2 1.0000 0.6658 0.2155 0.0030 1.0000\n Fe Fe3 1.0000 0.7845 0.4503 0.3364 1.0000\n Fe Fe4 1.0000 0.1161 0.1161 0.0000 1.0000\n Fe Fe5 1.0000 0.8839 0.0000 0.3333 1.0000\n Fe Fe6 1.0000 0.3342 0.5497 0.3303 1.0000\n Fe Fe7 1.0000 0.5497 0.3342 0.6697 1.0000\n Fe Fe8 1.0000 0.2155 0.6658 0.9970 1.0000\n Fe Fe9 1.0000 0.0000 0.8839 0.6667 1.0000\n B B1 1.0000 0.6672 0.6672 0.5000 1.0000\n B B2 1.0000 0.0000 0.3328 0.1667 1.0000\n B B3 1.0000 0.2195 0.2195 0.5000 1.0000\n B B4 1.0000 0.4478 0.3306 0.1704 1.0000\n B B5 1.0000 0.6694 0.1172 0.5038 1.0000\n B B6 1.0000 0.0000 0.7805 0.1667 1.0000\n B B7 1.0000 0.5522 0.8828 0.1629 1.0000\n B B8 1.0000 0.7805 0.0000 0.8333 1.0000\n B B9 1.0000 0.8828 0.5522 0.8371 1.0000\n B B10 1.0000 0.3328 0.0000 0.8333 1.0000\n B B11 1.0000 0.3306 0.4478 0.8296 1.0000\n O O1 1.0000 0.4760 0.1438 0.8358 1.0000\n O O2 1.0000 0.5887 0.3258 0.1771 1.0000\n O O3 1.0000 0.6922 0.8784 0.1816 1.0000\n O O4 1.0000 0.1438 0.4760 0.1642 1.0000\n O O5 1.0000 0.5240 0.6677 0.4975 1.0000\n O O6 1.0000 0.8562 0.3323 0.1691 1.0000\n O O7 1.0000 0.2126 0.3587 0.4836 1.0000\n O O8 1.0000 0.9239 0.0000 0.8333 1.0000\n O O9 1.0000 0.6742 0.2630 0.5105 1.0000\n O O10 1.0000 0.4777 0.4574 0.8168 1.0000\n O O11 1.0000 0.0000 0.1893 0.1667 1.0000\n O O12 1.0000 0.3323 0.8562 0.8309 1.0000\n O O13 1.0000 0.6677 0.5240 0.5025 1.0000\n O O14 1.0000 0.1862 0.3078 0.8483 1.0000\n O O15 1.0000 0.1893 0.0000 0.8333 1.0000\n O O16 1.0000 0.8784 0.6922 0.8184 1.0000\n O O17 1.0000 0.8138 0.1216 0.4850 1.0000\n O O18 1.0000 0.5223 0.9797 0.5165 1.0000\n O O19 1.0000 0.9797 0.5223 0.4835 1.0000\n O O20 1.0000 0.0761 0.0761 0.5000 1.0000\n O O21 1.0000 0.0203 0.5426 0.8499 1.0000\n O O22 1.0000 0.3258 0.5887 0.8229 1.0000\n O O23 1.0000 0.7370 0.4113 0.8438 1.0000\n O O24 1.0000 0.8539 0.6413 0.1830 1.0000\n O O25 1.0000 0.1461 0.7874 0.1503 1.0000\n O O26 1.0000 0.1216 0.8138 0.5150 1.0000\n O O27 1.0000 0.5426 0.0203 0.1501 1.0000\n O O28 1.0000 0.8107 0.8107 0.5000 1.0000\n O O29 1.0000 0.0000 0.9239 0.1667 1.0000\n O O30 1.0000 0.4574 0.4777 0.1832 1.0000\n O O31 1.0000 0.2630 0.6742 0.4895 1.0000\n O O32 1.0000 0.6413 0.8539 0.8170 1.0000\n O O33 1.0000 0.7874 0.1461 0.8497 1.0000\n O O34 1.0000 0.4113 0.7370 0.1562 1.0000\n O O35 1.0000 0.3587 0.2126 0.5164 1.0000\n O O36 1.0000 0.3078 0.1862 0.1517 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3728\n_cell_length_b 12.3728\n_cell_length_c 4.3748\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si16 O32'\n_cell_volume 669.7213\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2719 0.6051 0.7397 1\n Si Si1 1 0.1051 0.2281 0.2603 1\n Si Si2 1 0.2719 0.3949 0.2603 1\n Si Si3 1 0.8949 0.7719 0.2603 1\n Si Si4 1 0.2281 0.8949 0.2603 1\n Si Si5 1 0.2281 0.1051 0.7397 1\n Si Si6 1 0.3949 0.7281 0.2603 1\n Si Si7 1 0.6051 0.7281 0.7397 1\n Si Si8 1 0.7281 0.3949 0.7397 1\n Si Si9 1 0.8949 0.2281 0.7397 1\n Si Si10 1 0.7719 0.8949 0.7397 1\n Si Si11 1 0.6051 0.2719 0.2603 1\n Si Si12 1 0.7281 0.6051 0.2603 1\n Si Si13 1 0.7719 0.1051 0.2603 1\n Si Si14 1 0.1051 0.7719 0.7397 1\n Si Si15 1 0.3949 0.2719 0.7397 1\n O O16 1 0.8467 0.6533 0.1328 1\n O O17 1 0.6260 0.6260 0.0000 1\n O O18 1 0.3124 0.3124 0.5000 1\n O O19 1 0.8124 0.8124 0.5000 1\n O O20 1 0.5000 0.7476 0.5000 1\n O O21 1 0.0000 0.7524 0.5000 1\n O O22 1 0.3740 0.3740 0.0000 1\n O O23 1 0.2524 0.5000 0.5000 1\n O O24 1 0.6876 0.6876 0.5000 1\n O O25 1 0.7524 0.0000 0.5000 1\n O O26 1 0.8740 0.1260 0.0000 1\n O O27 1 0.1876 0.8124 0.5000 1\n O O28 1 0.6876 0.3124 0.5000 1\n O O29 1 0.5000 0.2524 0.5000 1\n O O30 1 0.7476 0.5000 0.5000 1\n O O31 1 0.1260 0.1260 0.0000 1\n O O32 1 0.3124 0.6876 0.5000 1\n O O33 1 0.3467 0.8467 0.1328 1\n O O34 1 0.6533 0.1533 0.1328 1\n O O35 1 0.2476 0.0000 0.5000 1\n O O36 1 0.8740 0.8740 0.0000 1\n O O37 1 0.0000 0.2476 0.5000 1\n O O38 1 0.6260 0.3740 0.0000 1\n O O39 1 0.6533 0.8467 0.8672 1\n O O40 1 0.8124 0.1876 0.5000 1\n O O41 1 0.1533 0.3467 0.1328 1\n O O42 1 0.8467 0.3467 0.8672 1\n O O43 1 0.1533 0.6533 0.8672 1\n O O44 1 0.1260 0.8740 0.0000 1\n O O45 1 0.1876 0.1876 0.5000 1\n O O46 1 0.3740 0.6260 0.0000 1\n O O47 1 0.3467 0.1533 0.8672 1\n", + "output": "data_image0\n_chemical_formula_structural Si15O32\n_chemical_formula_sum \"Si15 O32\"\n_cell_length_a 12.3728\n_cell_length_b 12.3728\n_cell_length_c 4.3748\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2719 0.6051 0.7397 1.0000\n Si Si2 1.0000 0.1051 0.2281 0.2603 1.0000\n Si Si3 1.0000 0.2719 0.3949 0.2603 1.0000\n Si Si4 1.0000 0.8949 0.7719 0.2603 1.0000\n Si Si5 1.0000 0.2281 0.8949 0.2603 1.0000\n Si Si6 1.0000 0.2281 0.1051 0.7397 1.0000\n Si Si7 1.0000 0.3949 0.7281 0.2603 1.0000\n Si Si8 1.0000 0.6051 0.7281 0.7397 1.0000\n Si Si9 1.0000 0.7281 0.3949 0.7397 1.0000\n Si Si10 1.0000 0.8949 0.2281 0.7397 1.0000\n Si Si11 1.0000 0.7719 0.8949 0.7397 1.0000\n Si Si12 1.0000 0.6051 0.2719 0.2603 1.0000\n Si Si13 1.0000 0.7281 0.6051 0.2603 1.0000\n Si Si14 1.0000 0.1051 0.7719 0.7397 1.0000\n Si Si15 1.0000 0.3949 0.2719 0.7397 1.0000\n O O1 1.0000 0.8467 0.6533 0.1328 1.0000\n O O2 1.0000 0.6260 0.6260 0.0000 1.0000\n O O3 1.0000 0.3124 0.3124 0.5000 1.0000\n O O4 1.0000 0.8124 0.8124 0.5000 1.0000\n O O5 1.0000 0.5000 0.7476 0.5000 1.0000\n O O6 1.0000 0.0000 0.7524 0.5000 1.0000\n O O7 1.0000 0.3740 0.3740 0.0000 1.0000\n O O8 1.0000 0.2524 0.5000 0.5000 1.0000\n O O9 1.0000 0.6876 0.6876 0.5000 1.0000\n O O10 1.0000 0.7524 0.0000 0.5000 1.0000\n O O11 1.0000 0.8740 0.1260 0.0000 1.0000\n O O12 1.0000 0.1876 0.8124 0.5000 1.0000\n O O13 1.0000 0.6876 0.3124 0.5000 1.0000\n O O14 1.0000 0.5000 0.2524 0.5000 1.0000\n O O15 1.0000 0.7476 0.5000 0.5000 1.0000\n O O16 1.0000 0.1260 0.1260 0.0000 1.0000\n O O17 1.0000 0.3124 0.6876 0.5000 1.0000\n O O18 1.0000 0.3467 0.8467 0.1328 1.0000\n O O19 1.0000 0.6533 0.1533 0.1328 1.0000\n O O20 1.0000 0.2476 0.0000 0.5000 1.0000\n O O21 1.0000 0.8740 0.8740 0.0000 1.0000\n O O22 1.0000 0.0000 0.2476 0.5000 1.0000\n O O23 1.0000 0.6260 0.3740 0.0000 1.0000\n O O24 1.0000 0.6533 0.8467 0.8672 1.0000\n O O25 1.0000 0.8124 0.1876 0.5000 1.0000\n O O26 1.0000 0.1533 0.3467 0.1328 1.0000\n O O27 1.0000 0.8467 0.3467 0.8672 1.0000\n O O28 1.0000 0.1533 0.6533 0.8672 1.0000\n O O29 1.0000 0.1260 0.8740 0.0000 1.0000\n O O30 1.0000 0.1876 0.1876 0.5000 1.0000\n O O31 1.0000 0.3740 0.6260 0.0000 1.0000\n O O32 1.0000 0.3467 0.1533 0.8672 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cs2Sn(AuS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.8415\n_cell_length_b 13.2195\n_cell_length_c 8.0698\n_cell_angle_alpha 84.7278\n_cell_angle_beta 62.4911\n_cell_angle_gamma 32.7812\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Sn(AuS2)2\n_chemical_formula_sum 'Cs4 Sn2 Au4 S8'\n_cell_volume 598.1570\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1801 0.1801 0.8199 1\n Cs Cs1 1 0.0699 0.0699 0.4301 1\n Cs Cs2 1 0.8199 0.8199 0.1801 1\n Cs Cs3 1 0.4301 0.4301 0.0699 1\n Sn Sn4 1 0.2500 0.2500 0.2500 1\n Sn Sn5 1 0.0000 0.0000 0.0000 1\n Au Au6 1 0.4387 0.4387 0.5613 1\n Au Au7 1 0.6887 0.6887 0.8113 1\n Au Au8 1 0.8113 0.8113 0.6887 1\n Au Au9 1 0.5613 0.5613 0.4387 1\n S S10 1 0.0535 0.8312 0.7513 1\n S S11 1 0.8860 0.4987 0.4188 1\n S S12 1 0.7513 0.3640 0.0535 1\n S S13 1 0.4987 0.8860 0.1965 1\n S S14 1 0.4188 0.1965 0.8860 1\n S S15 1 0.1965 0.4188 0.4987 1\n S S16 1 0.3640 0.7513 0.8312 1\n S S17 1 0.8312 0.0535 0.3640 1\n", + "output": "data_image0\n_chemical_formula_structural Cs4Sn2Au4S7\n_chemical_formula_sum \"Cs4 Sn2 Au4 S7\"\n_cell_length_a 14.8415\n_cell_length_b 13.2195\n_cell_length_c 8.0698\n_cell_angle_alpha 84.7278\n_cell_angle_beta 62.4911\n_cell_angle_gamma 32.7812\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1801 0.1801 0.8199 1.0000\n Cs Cs2 1.0000 0.0699 0.0699 0.4301 1.0000\n Cs Cs3 1.0000 0.8199 0.8199 0.1801 1.0000\n Cs Cs4 1.0000 0.4301 0.4301 0.0699 1.0000\n Sn Sn1 1.0000 0.2500 0.2500 0.2500 1.0000\n Sn Sn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Au Au1 1.0000 0.4387 0.4387 0.5613 1.0000\n Au Au2 1.0000 0.6887 0.6887 0.8113 1.0000\n Au Au3 1.0000 0.8113 0.8113 0.6887 1.0000\n Au Au4 1.0000 0.5613 0.5613 0.4387 1.0000\n S S1 1.0000 0.0535 0.8312 0.7513 1.0000\n S S2 1.0000 0.7513 0.3640 0.0535 1.0000\n S S3 1.0000 0.4987 0.8860 0.1965 1.0000\n S S4 1.0000 0.4188 0.1965 0.8860 1.0000\n S S5 1.0000 0.1965 0.4188 0.4987 1.0000\n S S6 1.0000 0.3640 0.7513 0.8312 1.0000\n S S7 1.0000 0.8312 0.0535 0.3640 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ce2WC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6610\n_cell_length_b 5.6610\n_cell_length_c 10.4685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2WC2\n_chemical_formula_sum 'Ce8 W4 C8'\n_cell_volume 335.4865\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.1860 0.1860 0.3434 1\n Ce Ce1 1 0.3140 0.6860 0.8434 1\n Ce Ce2 1 0.6860 0.3140 0.8434 1\n Ce Ce3 1 0.6860 0.3140 0.1566 1\n Ce Ce4 1 0.3140 0.6860 0.1566 1\n Ce Ce5 1 0.1860 0.1860 0.6566 1\n Ce Ce6 1 0.8140 0.8140 0.3434 1\n Ce Ce7 1 0.8140 0.8140 0.6566 1\n W W8 1 0.3205 0.6795 0.5000 1\n W W9 1 0.8205 0.8205 0.0000 1\n W W10 1 0.1795 0.1795 0.0000 1\n W W11 1 0.6795 0.3205 0.5000 1\n C C12 1 -0.0000 -0.0000 0.1437 1\n C C13 1 0.5000 0.5000 0.6437 1\n C C14 1 0.5000 -0.0000 0.5000 1\n C C15 1 0.5000 0.5000 0.3563 1\n C C16 1 -0.0000 -0.0000 0.8563 1\n C C17 1 0.5000 -0.0000 0.0000 1\n C C18 1 -0.0000 0.5000 0.0000 1\n C C19 1 -0.0000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Ce7W4C8\n_chemical_formula_sum \"Ce7 W4 C8\"\n_cell_length_a 5.6610\n_cell_length_b 5.6610\n_cell_length_c 10.4685\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.1860 0.1860 0.3434 1.0000\n Ce Ce2 1.0000 0.3140 0.6860 0.8434 1.0000\n Ce Ce3 1.0000 0.6860 0.3140 0.8434 1.0000\n Ce Ce4 1.0000 0.6860 0.3140 0.1566 1.0000\n Ce Ce5 1.0000 0.1860 0.1860 0.6566 1.0000\n Ce Ce6 1.0000 0.8140 0.8140 0.3434 1.0000\n Ce Ce7 1.0000 0.8140 0.8140 0.6566 1.0000\n W W1 1.0000 0.3205 0.6795 0.5000 1.0000\n W W2 1.0000 0.8205 0.8205 0.0000 1.0000\n W W3 1.0000 0.1795 0.1795 0.0000 1.0000\n W W4 1.0000 0.6795 0.3205 0.5000 1.0000\n C C1 1.0000 0.0000 0.0000 0.1437 1.0000\n C C2 1.0000 0.5000 0.5000 0.6437 1.0000\n C C3 1.0000 0.5000 0.0000 0.5000 1.0000\n C C4 1.0000 0.5000 0.5000 0.3563 1.0000\n C C5 1.0000 0.0000 0.0000 0.8563 1.0000\n C C6 1.0000 0.5000 0.0000 0.0000 1.0000\n C C7 1.0000 0.0000 0.5000 0.0000 1.0000\n C C8 1.0000 0.0000 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1107\n_cell_length_b 8.5810\n_cell_length_c 8.5810\n_cell_angle_alpha 103.9428\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga20\n_cell_volume 365.2312\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.2500 0.2205 0.3258 1\n Ga Ga1 1 0.5001 0.3951 0.6049 1\n Ga Ga2 1 0.7500 0.7795 0.6742 1\n Ga Ga3 1 0.7500 0.6366 0.9117 1\n Ga Ga4 1 0.2500 0.9154 0.3367 1\n Ga Ga5 1 0.7500 0.0846 0.6633 1\n Ga Ga6 1 0.2500 0.6633 0.0846 1\n Ga Ga7 1 0.2500 0.0114 0.9886 1\n Ga Ga8 1 0.2500 0.3634 0.0883 1\n Ga Ga9 1 0.7500 0.0883 0.3634 1\n Ga Ga10 1 -0.0001 0.3951 0.6049 1\n Ga Ga11 1 0.7500 0.7842 0.2158 1\n Ga Ga12 1 0.7500 0.3258 0.2205 1\n Ga Ga13 1 0.2500 0.2158 0.7842 1\n Ga Ga14 1 0.0001 0.6049 0.3951 1\n Ga Ga15 1 0.7500 0.3367 0.9154 1\n Ga Ga16 1 0.7500 0.9886 0.0114 1\n Ga Ga17 1 0.2500 0.6742 0.7795 1\n Ga Ga18 1 0.4999 0.6049 0.3951 1\n Ga Ga19 1 0.2500 0.9117 0.6366 1\n", + "output": "data_image0\n_chemical_formula_structural Ga19\n_chemical_formula_sum \"Ga19\"\n_cell_length_a 5.1107\n_cell_length_b 8.5810\n_cell_length_c 8.5810\n_cell_angle_alpha 103.9428\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.5001 0.3951 0.6049 1.0000\n Ga Ga2 1.0000 0.7500 0.7795 0.6742 1.0000\n Ga Ga3 1.0000 0.7500 0.6366 0.9117 1.0000\n Ga Ga4 1.0000 0.2500 0.9154 0.3367 1.0000\n Ga Ga5 1.0000 0.7500 0.0846 0.6633 1.0000\n Ga Ga6 1.0000 0.2500 0.6633 0.0846 1.0000\n Ga Ga7 1.0000 0.2500 0.0114 0.9886 1.0000\n Ga Ga8 1.0000 0.2500 0.3634 0.0883 1.0000\n Ga Ga9 1.0000 0.7500 0.0883 0.3634 1.0000\n Ga Ga10 1.0000 0.9999 0.3951 0.6049 1.0000\n Ga Ga11 1.0000 0.7500 0.7842 0.2158 1.0000\n Ga Ga12 1.0000 0.7500 0.3258 0.2205 1.0000\n Ga Ga13 1.0000 0.2500 0.2158 0.7842 1.0000\n Ga Ga14 1.0000 0.0001 0.6049 0.3951 1.0000\n Ga Ga15 1.0000 0.7500 0.3367 0.9154 1.0000\n Ga Ga16 1.0000 0.7500 0.9886 0.0114 1.0000\n Ga Ga17 1.0000 0.2500 0.6742 0.7795 1.0000\n Ga Ga18 1.0000 0.4999 0.6049 0.3951 1.0000\n Ga Ga19 1.0000 0.2500 0.9117 0.6366 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mg5Si6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1429\n_cell_length_b 6.8148\n_cell_length_c 7.7354\n_cell_angle_alpha 109.3772\n_cell_angle_beta 105.2064\n_cell_angle_gamma 90.9556\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Si6\n_chemical_formula_sum 'Mg5 Si6'\n_cell_volume 197.5138\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5000 0.5000 0.5000 1\n Mg Mg1 1 0.1477 0.4351 0.8072 1\n Mg Mg2 1 0.8523 0.5649 0.1928 1\n Mg Mg3 1 0.0855 0.8728 0.6566 1\n Mg Mg4 1 0.9145 0.1272 0.3434 1\n Si Si5 1 0.4533 0.8298 0.3836 1\n Si Si6 1 0.5467 0.1702 0.6164 1\n Si Si7 1 0.3088 0.2379 0.1082 1\n Si Si8 1 0.2864 0.8662 0.0807 1\n Si Si9 1 0.6912 0.7621 0.8918 1\n Si Si10 1 0.7136 0.1338 0.9193 1\n", + "output": "data_image0\n_chemical_formula_structural Mg4Si6\n_chemical_formula_sum \"Mg4 Si6\"\n_cell_length_a 4.1429\n_cell_length_b 6.8148\n_cell_length_c 7.7354\n_cell_angle_alpha 109.3772\n_cell_angle_beta 105.2064\n_cell_angle_gamma 90.9556\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mg Mg2 1.0000 0.8523 0.5649 0.1928 1.0000\n Mg Mg3 1.0000 0.0855 0.8728 0.6566 1.0000\n Mg Mg4 1.0000 0.9145 0.1272 0.3434 1.0000\n Si Si1 1.0000 0.4533 0.8298 0.3836 1.0000\n Si Si2 1.0000 0.5467 0.1702 0.6164 1.0000\n Si Si3 1.0000 0.3088 0.2379 0.1082 1.0000\n Si Si4 1.0000 0.2864 0.8662 0.0807 1.0000\n Si Si5 1.0000 0.6912 0.7621 0.8918 1.0000\n Si Si6 1.0000 0.7136 0.1338 0.9193 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7314\n_cell_length_b 6.3695\n_cell_length_c 42.0441\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg\n_chemical_formula_sum 'Sr20 Ag20'\n_cell_volume 1267.0735\n_cell_formula_units_Z 20\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.7500 0.8653 0.6361 1\n Sr Sr1 1 0.7500 0.6254 0.3362 1\n Sr Sr2 1 0.7500 0.6284 0.9361 1\n Sr Sr3 1 0.7500 0.8746 0.8362 1\n Sr Sr4 1 0.2500 0.1347 0.3639 1\n Sr Sr5 1 0.2500 0.8882 0.2641 1\n Sr Sr6 1 0.2500 0.1291 0.9641 1\n Sr Sr7 1 0.2500 0.3653 0.8639 1\n Sr Sr8 1 0.7500 0.3882 0.2359 1\n Sr Sr9 1 0.2500 0.1284 0.5639 1\n Sr Sr10 1 0.7500 0.8716 0.4361 1\n Sr Sr11 1 0.2500 0.1254 0.1638 1\n Sr Sr12 1 0.7500 0.6347 0.1361 1\n Sr Sr13 1 0.2500 0.3716 0.0639 1\n Sr Sr14 1 0.7500 0.6291 0.5359 1\n Sr Sr15 1 0.7500 0.1118 0.7359 1\n Sr Sr16 1 0.2500 0.3746 0.6638 1\n Sr Sr17 1 0.2500 0.3709 0.4641 1\n Sr Sr18 1 0.7500 0.8709 0.0359 1\n Sr Sr19 1 0.2500 0.6118 0.7641 1\n Ag Ag20 1 0.7500 0.3775 0.6069 1\n Ag Ag21 1 0.2500 0.8803 0.4931 1\n Ag Ag22 1 0.7500 0.1375 0.3067 1\n Ag Ag23 1 0.7500 0.1197 0.5069 1\n Ag Ag24 1 0.7500 0.6213 0.7070 1\n Ag Ag25 1 0.2500 0.6186 0.5931 1\n Ag Ag26 1 0.7500 0.3625 0.8067 1\n Ag Ag27 1 0.2500 0.6197 0.9931 1\n Ag Ag28 1 0.2500 0.3787 0.2930 1\n Ag Ag29 1 0.7500 0.3814 0.4069 1\n Ag Ag30 1 0.2500 0.8775 0.8931 1\n Ag Ag31 1 0.7500 0.8787 0.2070 1\n Ag Ag32 1 0.2500 0.1213 0.7930 1\n Ag Ag33 1 0.7500 0.1186 0.9069 1\n Ag Ag34 1 0.7500 0.3803 0.0069 1\n Ag Ag35 1 0.7500 0.1225 0.1069 1\n Ag Ag36 1 0.2500 0.8625 0.6933 1\n Ag Ag37 1 0.2500 0.8814 0.0931 1\n Ag Ag38 1 0.2500 0.6225 0.3931 1\n Ag Ag39 1 0.2500 0.6375 0.1933 1\n", + "output": "data_image0\n_chemical_formula_structural Sr20Ag19\n_chemical_formula_sum \"Sr20 Ag19\"\n_cell_length_a 4.7314\n_cell_length_b 6.3695\n_cell_length_c 42.0441\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.7500 0.8653 0.6361 1.0000\n Sr Sr2 1.0000 0.7500 0.6254 0.3362 1.0000\n Sr Sr3 1.0000 0.7500 0.6284 0.9361 1.0000\n Sr Sr4 1.0000 0.7500 0.8746 0.8362 1.0000\n Sr Sr5 1.0000 0.2500 0.1347 0.3639 1.0000\n Sr Sr6 1.0000 0.2500 0.8882 0.2641 1.0000\n Sr Sr7 1.0000 0.2500 0.1291 0.9641 1.0000\n Sr Sr8 1.0000 0.2500 0.3653 0.8639 1.0000\n Sr Sr9 1.0000 0.7500 0.3882 0.2359 1.0000\n Sr Sr10 1.0000 0.2500 0.1284 0.5639 1.0000\n Sr Sr11 1.0000 0.7500 0.8716 0.4361 1.0000\n Sr Sr12 1.0000 0.2500 0.1254 0.1638 1.0000\n Sr Sr13 1.0000 0.7500 0.6347 0.1361 1.0000\n Sr Sr14 1.0000 0.2500 0.3716 0.0639 1.0000\n Sr Sr15 1.0000 0.7500 0.6291 0.5359 1.0000\n Sr Sr16 1.0000 0.7500 0.1118 0.7359 1.0000\n Sr Sr17 1.0000 0.2500 0.3746 0.6638 1.0000\n Sr Sr18 1.0000 0.2500 0.3709 0.4641 1.0000\n Sr Sr19 1.0000 0.7500 0.8709 0.0359 1.0000\n Sr Sr20 1.0000 0.2500 0.6118 0.7641 1.0000\n Ag Ag1 1.0000 0.7500 0.3775 0.6069 1.0000\n Ag Ag2 1.0000 0.2500 0.8803 0.4931 1.0000\n Ag Ag3 1.0000 0.7500 0.1375 0.3067 1.0000\n Ag Ag4 1.0000 0.7500 0.1197 0.5069 1.0000\n Ag Ag5 1.0000 0.7500 0.6213 0.7070 1.0000\n Ag Ag6 1.0000 0.7500 0.3625 0.8067 1.0000\n Ag Ag7 1.0000 0.2500 0.6197 0.9931 1.0000\n Ag Ag8 1.0000 0.2500 0.3787 0.2930 1.0000\n Ag Ag9 1.0000 0.7500 0.3814 0.4069 1.0000\n Ag Ag10 1.0000 0.2500 0.8775 0.8931 1.0000\n Ag Ag11 1.0000 0.7500 0.8787 0.2070 1.0000\n Ag Ag12 1.0000 0.2500 0.1213 0.7930 1.0000\n Ag Ag13 1.0000 0.7500 0.1186 0.9069 1.0000\n Ag Ag14 1.0000 0.7500 0.3803 0.0069 1.0000\n Ag Ag15 1.0000 0.7500 0.1225 0.1069 1.0000\n Ag Ag16 1.0000 0.2500 0.8625 0.6933 1.0000\n Ag Ag17 1.0000 0.2500 0.8814 0.0931 1.0000\n Ag Ag18 1.0000 0.2500 0.6225 0.3931 1.0000\n Ag Ag19 1.0000 0.2500 0.6375 0.1933 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 37 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hg6MoAs4Cl7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.4580\n_cell_length_b 12.4580\n_cell_length_c 12.4580\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg6MoAs4Cl7\n_chemical_formula_sum 'Hg24 Mo4 As16 Cl28'\n_cell_volume 1933.4822\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.4544 0.1874 0.3010 1\n Hg Hg1 1 0.1990 0.9544 0.1874 1\n Hg Hg2 1 0.8126 0.8010 0.0456 1\n Hg Hg3 1 0.8010 0.4544 0.3126 1\n Hg Hg4 1 0.3126 0.6990 0.9544 1\n Hg Hg5 1 0.9544 0.1874 0.1990 1\n Hg Hg6 1 0.1874 0.3010 0.4544 1\n Hg Hg7 1 0.5456 0.8126 0.6990 1\n Hg Hg8 1 0.5456 0.6874 0.1990 1\n Hg Hg9 1 0.6874 0.3010 0.0456 1\n Hg Hg10 1 0.3126 0.8010 0.4544 1\n Hg Hg11 1 0.0456 0.8126 0.8010 1\n Hg Hg12 1 0.1990 0.5456 0.6874 1\n Hg Hg13 1 0.9544 0.3126 0.6990 1\n Hg Hg14 1 0.1874 0.1990 0.9544 1\n Hg Hg15 1 0.3010 0.0456 0.6874 1\n Hg Hg16 1 0.3010 0.4544 0.1874 1\n Hg Hg17 1 0.6990 0.9544 0.3126 1\n Hg Hg18 1 0.4544 0.3126 0.8010 1\n Hg Hg19 1 0.6874 0.1990 0.5456 1\n Hg Hg20 1 0.8126 0.6990 0.5456 1\n Hg Hg21 1 0.0456 0.6874 0.3010 1\n Hg Hg22 1 0.6990 0.5456 0.8126 1\n Hg Hg23 1 0.8010 0.0456 0.8126 1\n Mo Mo24 1 0.5000 0.5000 0.5000 1\n Mo Mo25 1 0.0000 0.5000 0.0000 1\n Mo Mo26 1 0.5000 0.0000 0.0000 1\n Mo Mo27 1 0.0000 0.0000 0.5000 1\n As As28 1 0.3484 0.6516 0.1516 1\n As As29 1 0.1516 0.1516 0.1516 1\n As As30 1 0.3484 0.8484 0.6516 1\n As As31 1 0.7669 0.2669 0.2331 1\n As As32 1 0.6516 0.3484 0.8484 1\n As As33 1 0.2331 0.7669 0.2669 1\n As As34 1 0.2331 0.7331 0.7669 1\n As As35 1 0.8484 0.8484 0.8484 1\n As As36 1 0.6516 0.1516 0.3484 1\n As As37 1 0.7669 0.2331 0.7331 1\n As As38 1 0.2669 0.2331 0.7669 1\n As As39 1 0.8484 0.6516 0.3484 1\n As As40 1 0.2669 0.2669 0.2669 1\n As As41 1 0.7331 0.7331 0.7331 1\n As As42 1 0.7331 0.7669 0.2331 1\n As As43 1 0.1516 0.3484 0.6516 1\n Cl Cl44 1 0.5442 0.6874 0.4619 1\n Cl Cl45 1 0.5381 0.0442 0.8126 1\n Cl Cl46 1 0.0381 0.0442 0.6874 1\n Cl Cl47 1 0.9558 0.3126 0.9619 1\n Cl Cl48 1 0.3126 0.5381 0.4558 1\n Cl Cl49 1 0.3126 0.9619 0.9558 1\n Cl Cl50 1 0.4619 0.5442 0.6874 1\n Cl Cl51 1 0.0000 0.0000 0.0000 1\n Cl Cl52 1 0.0381 0.4558 0.1874 1\n Cl Cl53 1 0.1874 0.0381 0.4558 1\n Cl Cl54 1 0.9558 0.1874 0.4619 1\n Cl Cl55 1 0.8126 0.5381 0.0442 1\n Cl Cl56 1 0.6874 0.0381 0.0442 1\n Cl Cl57 1 0.4558 0.1874 0.0381 1\n Cl Cl58 1 0.8126 0.9619 0.5442 1\n Cl Cl59 1 0.6874 0.4619 0.5442 1\n Cl Cl60 1 0.5000 0.0000 0.5000 1\n Cl Cl61 1 0.0000 0.5000 0.5000 1\n Cl Cl62 1 0.5000 0.5000 0.0000 1\n Cl Cl63 1 0.0442 0.6874 0.0381 1\n Cl Cl64 1 0.0442 0.8126 0.5381 1\n Cl Cl65 1 0.4619 0.9558 0.1874 1\n Cl Cl66 1 0.9619 0.5442 0.8126 1\n Cl Cl67 1 0.5442 0.8126 0.9619 1\n Cl Cl68 1 0.4558 0.3126 0.5381 1\n Cl Cl69 1 0.5381 0.4558 0.3126 1\n Cl Cl70 1 0.1874 0.4619 0.9558 1\n Cl Cl71 1 0.9619 0.9558 0.3126 1\n", + "output": "data_image0\n_chemical_formula_structural Hg24Mo4As15Cl28\n_chemical_formula_sum \"Hg24 Mo4 As15 Cl28\"\n_cell_length_a 12.4580\n_cell_length_b 12.4580\n_cell_length_c 12.4580\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.4544 0.1874 0.3010 1.0000\n Hg Hg2 1.0000 0.1990 0.9544 0.1874 1.0000\n Hg Hg3 1.0000 0.8126 0.8010 0.0456 1.0000\n Hg Hg4 1.0000 0.8010 0.4544 0.3126 1.0000\n Hg Hg5 1.0000 0.3126 0.6990 0.9544 1.0000\n Hg Hg6 1.0000 0.9544 0.1874 0.1990 1.0000\n Hg Hg7 1.0000 0.1874 0.3010 0.4544 1.0000\n Hg Hg8 1.0000 0.5456 0.8126 0.6990 1.0000\n Hg Hg9 1.0000 0.5456 0.6874 0.1990 1.0000\n Hg Hg10 1.0000 0.6874 0.3010 0.0456 1.0000\n Hg Hg11 1.0000 0.3126 0.8010 0.4544 1.0000\n Hg Hg12 1.0000 0.0456 0.8126 0.8010 1.0000\n Hg Hg13 1.0000 0.1990 0.5456 0.6874 1.0000\n Hg Hg14 1.0000 0.9544 0.3126 0.6990 1.0000\n Hg Hg15 1.0000 0.1874 0.1990 0.9544 1.0000\n Hg Hg16 1.0000 0.3010 0.0456 0.6874 1.0000\n Hg Hg17 1.0000 0.3010 0.4544 0.1874 1.0000\n Hg Hg18 1.0000 0.6990 0.9544 0.3126 1.0000\n Hg Hg19 1.0000 0.4544 0.3126 0.8010 1.0000\n Hg Hg20 1.0000 0.6874 0.1990 0.5456 1.0000\n Hg Hg21 1.0000 0.8126 0.6990 0.5456 1.0000\n Hg Hg22 1.0000 0.0456 0.6874 0.3010 1.0000\n Hg Hg23 1.0000 0.6990 0.5456 0.8126 1.0000\n Hg Hg24 1.0000 0.8010 0.0456 0.8126 1.0000\n Mo Mo1 1.0000 0.5000 0.5000 0.5000 1.0000\n Mo Mo2 1.0000 0.0000 0.5000 0.0000 1.0000\n Mo Mo3 1.0000 0.5000 0.0000 0.0000 1.0000\n Mo Mo4 1.0000 0.0000 0.0000 0.5000 1.0000\n As As1 1.0000 0.3484 0.6516 0.1516 1.0000\n As As2 1.0000 0.1516 0.1516 0.1516 1.0000\n As As3 1.0000 0.3484 0.8484 0.6516 1.0000\n As As4 1.0000 0.7669 0.2669 0.2331 1.0000\n As As5 1.0000 0.6516 0.3484 0.8484 1.0000\n As As6 1.0000 0.2331 0.7669 0.2669 1.0000\n As As7 1.0000 0.2331 0.7331 0.7669 1.0000\n As As8 1.0000 0.8484 0.8484 0.8484 1.0000\n As As9 1.0000 0.6516 0.1516 0.3484 1.0000\n As As10 1.0000 0.2669 0.2331 0.7669 1.0000\n As As11 1.0000 0.8484 0.6516 0.3484 1.0000\n As As12 1.0000 0.2669 0.2669 0.2669 1.0000\n As As13 1.0000 0.7331 0.7331 0.7331 1.0000\n As As14 1.0000 0.7331 0.7669 0.2331 1.0000\n As As15 1.0000 0.1516 0.3484 0.6516 1.0000\n Cl Cl1 1.0000 0.5442 0.6874 0.4619 1.0000\n Cl Cl2 1.0000 0.5381 0.0442 0.8126 1.0000\n Cl Cl3 1.0000 0.0381 0.0442 0.6874 1.0000\n Cl Cl4 1.0000 0.9558 0.3126 0.9619 1.0000\n Cl Cl5 1.0000 0.3126 0.5381 0.4558 1.0000\n Cl Cl6 1.0000 0.3126 0.9619 0.9558 1.0000\n Cl Cl7 1.0000 0.4619 0.5442 0.6874 1.0000\n Cl Cl8 1.0000 0.0000 0.0000 0.0000 1.0000\n Cl Cl9 1.0000 0.0381 0.4558 0.1874 1.0000\n Cl Cl10 1.0000 0.1874 0.0381 0.4558 1.0000\n Cl Cl11 1.0000 0.9558 0.1874 0.4619 1.0000\n Cl Cl12 1.0000 0.8126 0.5381 0.0442 1.0000\n Cl Cl13 1.0000 0.6874 0.0381 0.0442 1.0000\n Cl Cl14 1.0000 0.4558 0.1874 0.0381 1.0000\n Cl Cl15 1.0000 0.8126 0.9619 0.5442 1.0000\n Cl Cl16 1.0000 0.6874 0.4619 0.5442 1.0000\n Cl Cl17 1.0000 0.5000 0.0000 0.5000 1.0000\n Cl Cl18 1.0000 0.0000 0.5000 0.5000 1.0000\n Cl Cl19 1.0000 0.5000 0.5000 0.0000 1.0000\n Cl Cl20 1.0000 0.0442 0.6874 0.0381 1.0000\n Cl Cl21 1.0000 0.0442 0.8126 0.5381 1.0000\n Cl Cl22 1.0000 0.4619 0.9558 0.1874 1.0000\n Cl Cl23 1.0000 0.9619 0.5442 0.8126 1.0000\n Cl Cl24 1.0000 0.5442 0.8126 0.9619 1.0000\n Cl Cl25 1.0000 0.4558 0.3126 0.5381 1.0000\n Cl Cl26 1.0000 0.5381 0.4558 0.3126 1.0000\n Cl Cl27 1.0000 0.1874 0.4619 0.9558 1.0000\n Cl Cl28 1.0000 0.9619 0.9558 0.3126 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NbI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9037\n_cell_length_b 7.9037\n_cell_length_c 14.4806\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.8266\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI4\n_chemical_formula_sum 'Nb4 I16'\n_cell_volume 776.7787\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.6635 0.9113 0.3771 1\n Nb Nb1 1 0.3365 0.0887 0.8771 1\n Nb Nb2 1 0.0887 0.3365 0.3771 1\n Nb Nb3 1 0.9113 0.6635 0.8771 1\n I I4 1 0.2587 0.2322 0.0318 1\n I I5 1 0.2612 0.7388 0.4513 1\n I I6 1 0.7678 0.7413 0.0318 1\n I I7 1 0.5093 0.4907 0.8023 1\n I I8 1 0.7420 0.2580 0.4624 1\n I I9 1 0.7413 0.7678 0.5318 1\n I I10 1 0.9895 0.5226 0.7218 1\n I I11 1 0.9901 0.0099 0.7913 1\n I I12 1 0.2580 0.7420 0.9624 1\n I I13 1 0.4774 0.0105 0.7218 1\n I I14 1 0.0105 0.4774 0.2218 1\n I I15 1 0.5226 0.9895 0.2218 1\n I I16 1 0.4907 0.5093 0.3023 1\n I I17 1 0.0099 0.9901 0.2913 1\n I I18 1 0.2322 0.2587 0.5318 1\n I I19 1 0.7388 0.2612 0.9513 1\n", + "output": "data_image0\n_chemical_formula_structural Nb3I16\n_chemical_formula_sum \"Nb3 I16\"\n_cell_length_a 7.9037\n_cell_length_b 7.9037\n_cell_length_c 14.4806\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.8266\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.6635 0.9113 0.3771 1.0000\n Nb Nb2 1.0000 0.3365 0.0887 0.8771 1.0000\n Nb Nb3 1.0000 0.9113 0.6635 0.8771 1.0000\n I I1 1.0000 0.2587 0.2322 0.0318 1.0000\n I I2 1.0000 0.2612 0.7388 0.4513 1.0000\n I I3 1.0000 0.7678 0.7413 0.0318 1.0000\n I I4 1.0000 0.5093 0.4907 0.8023 1.0000\n I I5 1.0000 0.7420 0.2580 0.4624 1.0000\n I I6 1.0000 0.7413 0.7678 0.5318 1.0000\n I I7 1.0000 0.9895 0.5226 0.7218 1.0000\n I I8 1.0000 0.9901 0.0099 0.7913 1.0000\n I I9 1.0000 0.2580 0.7420 0.9624 1.0000\n I I10 1.0000 0.4774 0.0105 0.7218 1.0000\n I I11 1.0000 0.0105 0.4774 0.2218 1.0000\n I I12 1.0000 0.5226 0.9895 0.2218 1.0000\n I I13 1.0000 0.4907 0.5093 0.3023 1.0000\n I I14 1.0000 0.0099 0.9901 0.2913 1.0000\n I I15 1.0000 0.2322 0.2587 0.5318 1.0000\n I I16 1.0000 0.7388 0.2612 0.9513 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgNi3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8440\n_cell_length_b 4.8440\n_cell_length_c 8.6941\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi3B2\n_chemical_formula_sum 'Mg3 Ni9 B6'\n_cell_volume 176.6676\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0000 -0.0000 0.6667 1\n Mg Mg1 1 0.0000 -0.0000 -0.0000 1\n Mg Mg2 1 0.0000 -0.0000 0.3333 1\n Ni Ni3 1 0.5000 -0.0000 0.7924 1\n Ni Ni4 1 0.5000 0.5000 0.8743 1\n Ni Ni5 1 0.5000 0.5000 0.4591 1\n Ni Ni6 1 0.0000 0.5000 0.8333 1\n Ni Ni7 1 0.0000 0.5000 0.1257 1\n Ni Ni8 1 0.5000 0.5000 0.1667 1\n Ni Ni9 1 0.5000 -0.0000 0.2076 1\n Ni Ni10 1 0.0000 0.5000 0.5409 1\n Ni Ni11 1 0.5000 -0.0000 0.5000 1\n B B12 1 0.6133 0.2267 -0.0000 1\n B B13 1 0.7733 0.3867 0.3333 1\n B B14 1 0.2267 0.6133 0.3333 1\n B B15 1 0.6133 0.3867 0.6667 1\n B B16 1 0.3867 0.6133 0.6667 1\n B B17 1 0.3867 0.7733 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Mg3Ni8B6\n_chemical_formula_sum \"Mg3 Ni8 B6\"\n_cell_length_a 4.8440\n_cell_length_b 4.8440\n_cell_length_c 8.6941\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.0000 0.0000 0.6667 1.0000\n Mg Mg2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mg Mg3 1.0000 0.0000 0.0000 0.3333 1.0000\n Ni Ni1 1.0000 0.5000 0.0000 0.7924 1.0000\n Ni Ni2 1.0000 0.5000 0.5000 0.8743 1.0000\n Ni Ni3 1.0000 0.5000 0.5000 0.4591 1.0000\n Ni Ni4 1.0000 0.0000 0.5000 0.8333 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.1257 1.0000\n Ni Ni6 1.0000 0.5000 0.0000 0.2076 1.0000\n Ni Ni7 1.0000 0.0000 0.5000 0.5409 1.0000\n Ni Ni8 1.0000 0.5000 0.0000 0.5000 1.0000\n B B1 1.0000 0.6133 0.2267 0.0000 1.0000\n B B2 1.0000 0.7733 0.3867 0.3333 1.0000\n B B3 1.0000 0.2267 0.6133 0.3333 1.0000\n B B4 1.0000 0.6133 0.3867 0.6667 1.0000\n B B5 1.0000 0.3867 0.6133 0.6667 1.0000\n B B6 1.0000 0.3867 0.7733 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2ZnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2333\n_cell_length_b 4.2333\n_cell_length_c 16.2778\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2ZnSi\n_chemical_formula_sum 'Li8 Zn4 Si4'\n_cell_volume 252.6290\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6667 0.3333 0.7911 1\n Li Li1 1 0.3333 0.6667 0.2089 1\n Li Li2 1 0.6667 0.3333 0.4592 1\n Li Li3 1 0.6667 0.3333 0.2922 1\n Li Li4 1 0.3333 0.6667 0.0424 1\n Li Li5 1 0.6667 0.3333 0.9576 1\n Li Li6 1 0.3333 0.6667 0.7078 1\n Li Li7 1 0.3333 0.6667 0.5408 1\n Zn Zn8 1 0.0000 0.0000 0.8728 1\n Zn Zn9 1 0.0000 0.0000 0.3775 1\n Zn Zn10 1 0.0000 0.0000 0.6225 1\n Zn Zn11 1 0.0000 0.0000 0.1272 1\n Si Si12 1 0.3333 0.6667 0.8747 1\n Si Si13 1 0.6667 0.3333 0.6246 1\n Si Si14 1 0.3333 0.6667 0.3754 1\n Si Si15 1 0.6667 0.3333 0.1253 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Zn4Si4\n_chemical_formula_sum \"Li7 Zn4 Si4\"\n_cell_length_a 4.2333\n_cell_length_b 4.2333\n_cell_length_c 16.2778\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6667 0.3333 0.7911 1.0000\n Li Li2 1.0000 0.3333 0.6667 0.2089 1.0000\n Li Li3 1.0000 0.6667 0.3333 0.2922 1.0000\n Li Li4 1.0000 0.3333 0.6667 0.0424 1.0000\n Li Li5 1.0000 0.6667 0.3333 0.9576 1.0000\n Li Li6 1.0000 0.3333 0.6667 0.7078 1.0000\n Li Li7 1.0000 0.3333 0.6667 0.5408 1.0000\n Zn Zn1 1.0000 0.0000 0.0000 0.8728 1.0000\n Zn Zn2 1.0000 0.0000 0.0000 0.3775 1.0000\n Zn Zn3 1.0000 0.0000 0.0000 0.6225 1.0000\n Zn Zn4 1.0000 0.0000 0.0000 0.1272 1.0000\n Si Si1 1.0000 0.3333 0.6667 0.8747 1.0000\n Si Si2 1.0000 0.6667 0.3333 0.6246 1.0000\n Si Si3 1.0000 0.3333 0.6667 0.3754 1.0000\n Si Si4 1.0000 0.6667 0.3333 0.1253 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 39 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba(BO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3977\n_cell_length_b 8.3977\n_cell_length_c 8.3977\n_cell_angle_alpha 97.0374\n_cell_angle_beta 97.0374\n_cell_angle_gamma 97.0374\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(BO2)2\n_chemical_formula_sum 'Ba6 B12 O24'\n_cell_volume 577.6237\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2575 0.6206 0.9752 1\n Ba Ba1 1 0.6206 0.9752 0.2575 1\n Ba Ba2 1 0.9752 0.2575 0.6206 1\n Ba Ba3 1 0.4752 0.1206 0.7575 1\n Ba Ba4 1 0.1206 0.7575 0.4752 1\n Ba Ba5 1 0.7575 0.4752 0.1206 1\n B B6 1 0.1230 0.9513 0.9062 1\n B B7 1 0.9513 0.9062 0.1230 1\n B B8 1 0.9062 0.1230 0.9513 1\n B B9 1 0.4062 0.4513 0.6230 1\n B B10 1 0.4513 0.6230 0.4062 1\n B B11 1 0.6230 0.4062 0.4513 1\n B B12 1 0.6553 0.7334 0.8792 1\n B B13 1 0.8792 0.6553 0.7334 1\n B B14 1 0.7334 0.8792 0.6553 1\n B B15 1 0.2334 0.1553 0.3792 1\n B B16 1 0.3792 0.2334 0.1553 1\n B B17 1 0.1553 0.3792 0.2334 1\n O O18 1 0.5784 0.5365 0.3719 1\n O O19 1 0.3719 0.5784 0.5365 1\n O O20 1 0.5365 0.3719 0.5784 1\n O O21 1 0.0365 0.0784 0.8719 1\n O O22 1 0.8719 0.0365 0.0784 1\n O O23 1 0.0784 0.8719 0.0365 1\n O O24 1 0.5716 0.7152 0.0002 1\n O O25 1 0.0002 0.5716 0.7152 1\n O O26 1 0.7152 0.0002 0.5716 1\n O O27 1 0.2152 0.0716 0.5002 1\n O O28 1 0.5002 0.2152 0.0716 1\n O O29 1 0.0716 0.5002 0.2152 1\n O O30 1 0.7759 0.6352 0.8500 1\n O O31 1 0.8500 0.7759 0.6352 1\n O O32 1 0.6352 0.8500 0.7759 1\n O O33 1 0.1352 0.2759 0.3500 1\n O O34 1 0.3500 0.1352 0.2759 1\n O O35 1 0.2759 0.3500 0.1352 1\n O O36 1 0.7362 0.3238 0.4033 1\n O O37 1 0.4033 0.7362 0.3238 1\n O O38 1 0.3238 0.4033 0.7362 1\n O O39 1 0.8238 0.2362 0.9033 1\n O O40 1 0.9033 0.8238 0.2362 1\n O O41 1 0.2362 0.9033 0.8238 1\n", + "output": "data_image0\n_chemical_formula_structural Ba6B12O23\n_chemical_formula_sum \"Ba6 B12 O23\"\n_cell_length_a 8.3977\n_cell_length_b 8.3977\n_cell_length_c 8.3977\n_cell_angle_alpha 97.0374\n_cell_angle_beta 97.0374\n_cell_angle_gamma 97.0374\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2575 0.6206 0.9752 1.0000\n Ba Ba2 1.0000 0.6206 0.9752 0.2575 1.0000\n Ba Ba3 1.0000 0.9752 0.2575 0.6206 1.0000\n Ba Ba4 1.0000 0.4752 0.1206 0.7575 1.0000\n Ba Ba5 1.0000 0.1206 0.7575 0.4752 1.0000\n Ba Ba6 1.0000 0.7575 0.4752 0.1206 1.0000\n B B1 1.0000 0.1230 0.9513 0.9062 1.0000\n B B2 1.0000 0.9513 0.9062 0.1230 1.0000\n B B3 1.0000 0.9062 0.1230 0.9513 1.0000\n B B4 1.0000 0.4062 0.4513 0.6230 1.0000\n B B5 1.0000 0.4513 0.6230 0.4062 1.0000\n B B6 1.0000 0.6230 0.4062 0.4513 1.0000\n B B7 1.0000 0.6553 0.7334 0.8792 1.0000\n B B8 1.0000 0.8792 0.6553 0.7334 1.0000\n B B9 1.0000 0.7334 0.8792 0.6553 1.0000\n B B10 1.0000 0.2334 0.1553 0.3792 1.0000\n B B11 1.0000 0.3792 0.2334 0.1553 1.0000\n B B12 1.0000 0.1553 0.3792 0.2334 1.0000\n O O1 1.0000 0.5784 0.5365 0.3719 1.0000\n O O2 1.0000 0.3719 0.5784 0.5365 1.0000\n O O3 1.0000 0.5365 0.3719 0.5784 1.0000\n O O4 1.0000 0.0365 0.0784 0.8719 1.0000\n O O5 1.0000 0.8719 0.0365 0.0784 1.0000\n O O6 1.0000 0.0784 0.8719 0.0365 1.0000\n O O7 1.0000 0.5716 0.7152 0.0002 1.0000\n O O8 1.0000 0.0002 0.5716 0.7152 1.0000\n O O9 1.0000 0.7152 0.0002 0.5716 1.0000\n O O10 1.0000 0.2152 0.0716 0.5002 1.0000\n O O11 1.0000 0.5002 0.2152 0.0716 1.0000\n O O12 1.0000 0.0716 0.5002 0.2152 1.0000\n O O13 1.0000 0.7759 0.6352 0.8500 1.0000\n O O14 1.0000 0.8500 0.7759 0.6352 1.0000\n O O15 1.0000 0.6352 0.8500 0.7759 1.0000\n O O16 1.0000 0.1352 0.2759 0.3500 1.0000\n O O17 1.0000 0.3500 0.1352 0.2759 1.0000\n O O18 1.0000 0.2759 0.3500 0.1352 1.0000\n O O19 1.0000 0.7362 0.3238 0.4033 1.0000\n O O20 1.0000 0.4033 0.7362 0.3238 1.0000\n O O21 1.0000 0.3238 0.4033 0.7362 1.0000\n O O22 1.0000 0.9033 0.8238 0.2362 1.0000\n O O23 1.0000 0.2362 0.9033 0.8238 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y2Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.3687\n_cell_length_b 12.3687\n_cell_length_c 12.3687\n_cell_angle_alpha 23.0286\n_cell_angle_beta 23.0286\n_cell_angle_gamma 23.0286\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Ni7\n_chemical_formula_sum 'Y4 Ni14'\n_cell_volume 254.1445\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.9496 0.9496 0.9496 1\n Y Y1 1 0.1472 0.1472 0.1472 1\n Y Y2 1 0.0504 0.0504 0.0504 1\n Y Y3 1 0.8528 0.8528 0.8528 1\n Ni Ni4 1 0.7218 0.7218 0.7218 1\n Ni Ni5 1 0.3883 0.3883 0.3883 1\n Ni Ni6 1 0.3900 0.8911 0.3900 1\n Ni Ni7 1 0.6117 0.6117 0.6117 1\n Ni Ni8 1 0.0000 0.5000 0.5000 1\n Ni Ni9 1 0.6100 0.6100 0.1089 1\n Ni Ni10 1 0.5000 0.5000 0.5000 1\n Ni Ni11 1 0.3900 0.3900 0.8911 1\n Ni Ni12 1 0.2782 0.2782 0.2782 1\n Ni Ni13 1 0.6100 0.1089 0.6100 1\n Ni Ni14 1 0.8911 0.3900 0.3900 1\n Ni Ni15 1 0.5000 0.0000 0.5000 1\n Ni Ni16 1 0.5000 0.5000 0.0000 1\n Ni Ni17 1 0.1089 0.6100 0.6100 1\n", + "output": "data_image0\n_chemical_formula_structural Y4Ni13\n_chemical_formula_sum \"Y4 Ni13\"\n_cell_length_a 12.3687\n_cell_length_b 12.3687\n_cell_length_c 12.3687\n_cell_angle_alpha 23.0286\n_cell_angle_beta 23.0286\n_cell_angle_gamma 23.0286\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.9496 0.9496 0.9496 1.0000\n Y Y2 1.0000 0.1472 0.1472 0.1472 1.0000\n Y Y3 1.0000 0.0504 0.0504 0.0504 1.0000\n Y Y4 1.0000 0.8528 0.8528 0.8528 1.0000\n Ni Ni1 1.0000 0.7218 0.7218 0.7218 1.0000\n Ni Ni2 1.0000 0.3883 0.3883 0.3883 1.0000\n Ni Ni3 1.0000 0.3900 0.8911 0.3900 1.0000\n Ni Ni4 1.0000 0.6117 0.6117 0.6117 1.0000\n Ni Ni5 1.0000 0.0000 0.5000 0.5000 1.0000\n Ni Ni6 1.0000 0.6100 0.6100 0.1089 1.0000\n Ni Ni7 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni8 1.0000 0.2782 0.2782 0.2782 1.0000\n Ni Ni9 1.0000 0.6100 0.1089 0.6100 1.0000\n Ni Ni10 1.0000 0.8911 0.3900 0.3900 1.0000\n Ni Ni11 1.0000 0.5000 0.0000 0.5000 1.0000\n Ni Ni12 1.0000 0.5000 0.5000 0.0000 1.0000\n Ni Ni13 1.0000 0.1089 0.6100 0.6100 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd(CoB)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7691\n_cell_length_b 7.0230\n_cell_length_c 7.0230\n_cell_angle_alpha 89.9998\n_cell_angle_beta 90.0005\n_cell_angle_gamma 90.0002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(CoB)4\n_chemical_formula_sum 'Nd2 Co8 B8'\n_cell_volume 185.9007\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2500 0.2500 0.2500 1\n Nd Nd1 1 0.7500 0.7500 0.7500 1\n Co Co2 1 0.6438 0.1345 0.6077 1\n Co Co3 1 0.1438 0.1077 0.8655 1\n Co Co4 1 0.6438 0.3655 0.8923 1\n Co Co5 1 0.3562 0.8655 0.3923 1\n Co Co6 1 0.8562 0.8923 0.1345 1\n Co Co7 1 0.3562 0.6345 0.1077 1\n Co Co8 1 0.1438 0.3923 0.6345 1\n Co Co9 1 0.8562 0.6077 0.3655 1\n B B10 1 0.8533 0.5469 0.0888 1\n B B11 1 0.8533 0.9531 0.4112 1\n B B12 1 0.3533 0.9112 0.0469 1\n B B13 1 0.1467 0.0468 0.5888 1\n B B14 1 0.1467 0.4532 0.9112 1\n B B15 1 0.6467 0.4112 0.5468 1\n B B16 1 0.6467 0.0888 0.9532 1\n B B17 1 0.3533 0.5888 0.4531 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Co7B8\n_chemical_formula_sum \"Nd2 Co7 B8\"\n_cell_length_a 3.7691\n_cell_length_b 7.0230\n_cell_length_c 7.0230\n_cell_angle_alpha 89.9998\n_cell_angle_beta 90.0005\n_cell_angle_gamma 90.0002\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2500 0.2500 0.2500 1.0000\n Nd Nd2 1.0000 0.7500 0.7500 0.7500 1.0000\n Co Co1 1.0000 0.6438 0.1345 0.6077 1.0000\n Co Co2 1.0000 0.1438 0.1077 0.8655 1.0000\n Co Co3 1.0000 0.3562 0.8655 0.3923 1.0000\n Co Co4 1.0000 0.8562 0.8923 0.1345 1.0000\n Co Co5 1.0000 0.3562 0.6345 0.1077 1.0000\n Co Co6 1.0000 0.1438 0.3923 0.6345 1.0000\n Co Co7 1.0000 0.8562 0.6077 0.3655 1.0000\n B B1 1.0000 0.8533 0.5469 0.0888 1.0000\n B B2 1.0000 0.8533 0.9531 0.4112 1.0000\n B B3 1.0000 0.3533 0.9112 0.0469 1.0000\n B B4 1.0000 0.1467 0.0468 0.5888 1.0000\n B B5 1.0000 0.1467 0.4532 0.9112 1.0000\n B B6 1.0000 0.6467 0.4112 0.5468 1.0000\n B B7 1.0000 0.6467 0.0888 0.9532 1.0000\n B B8 1.0000 0.3533 0.5888 0.4531 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 45 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cs3NdCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3953\n_cell_length_b 13.5791\n_cell_length_c 27.0999\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3NdCl6\n_chemical_formula_sum 'Cs24 Nd8 Cl48'\n_cell_volume 3089.4048\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.1827 0.7556 0.8373 1\n Cs Cs1 1 0.2606 0.0856 0.5503 1\n Cs Cs2 1 0.7394 0.9144 0.0503 1\n Cs Cs3 1 0.8173 0.2556 0.6627 1\n Cs Cs4 1 0.7394 0.5856 0.9497 1\n Cs Cs5 1 0.7394 0.9144 0.4497 1\n Cs Cs6 1 0.3094 0.4093 0.6532 1\n Cs Cs7 1 0.6906 0.9093 0.6532 1\n Cs Cs8 1 0.2606 0.4144 0.4497 1\n Cs Cs9 1 0.8173 0.2444 0.3373 1\n Cs Cs10 1 0.2606 0.4144 0.0503 1\n Cs Cs11 1 0.6906 0.5907 0.1532 1\n Cs Cs12 1 0.6906 0.9093 0.8468 1\n Cs Cs13 1 0.3094 0.4093 0.8468 1\n Cs Cs14 1 0.3094 0.0907 0.1532 1\n Cs Cs15 1 0.3094 0.0907 0.3468 1\n Cs Cs16 1 0.1827 0.7444 0.3373 1\n Cs Cs17 1 0.6906 0.5907 0.3468 1\n Cs Cs18 1 0.7394 0.5856 0.5503 1\n Cs Cs19 1 0.8173 0.2556 0.8373 1\n Cs Cs20 1 0.8173 0.2444 0.1627 1\n Cs Cs21 1 0.2606 0.0856 0.9497 1\n Cs Cs22 1 0.1827 0.7556 0.6627 1\n Cs Cs23 1 0.1827 0.7444 0.1627 1\n Nd Nd24 1 0.2586 0.0822 0.7500 1\n Nd Nd25 1 0.7414 0.5822 0.7500 1\n Nd Nd26 1 0.7879 0.2500 0.0000 1\n Nd Nd27 1 0.2121 0.7500 0.0000 1\n Nd Nd28 1 0.7414 0.9178 0.2500 1\n Nd Nd29 1 0.2586 0.4178 0.2500 1\n Nd Nd30 1 0.7879 0.2500 0.5000 1\n Nd Nd31 1 0.2121 0.7500 0.5000 1\n Cl Cl32 1 0.4575 0.3635 0.3265 1\n Cl Cl33 1 0.0327 0.3200 0.9415 1\n Cl Cl34 1 0.4370 0.8402 0.5587 1\n Cl Cl35 1 0.7769 0.4156 0.4431 1\n Cl Cl36 1 0.7769 0.0844 0.5569 1\n Cl Cl37 1 0.2231 0.5844 0.9431 1\n Cl Cl38 1 0.5630 0.3402 0.9413 1\n Cl Cl39 1 0.4575 0.1365 0.8265 1\n Cl Cl40 1 0.4370 0.6598 0.0587 1\n Cl Cl41 1 0.9485 0.5257 0.8233 1\n Cl Cl42 1 0.5996 0.3985 0.7500 1\n Cl Cl43 1 0.0327 0.3200 0.5585 1\n Cl Cl44 1 0.0327 0.1800 0.0585 1\n Cl Cl45 1 0.2231 0.5844 0.5569 1\n Cl Cl46 1 0.0327 0.1800 0.4415 1\n Cl Cl47 1 0.5630 0.1598 0.0587 1\n Cl Cl48 1 0.5425 0.6365 0.8265 1\n Cl Cl49 1 0.5425 0.8635 0.3265 1\n Cl Cl50 1 0.5630 0.3402 0.5587 1\n Cl Cl51 1 0.1251 0.2687 0.7500 1\n Cl Cl52 1 0.9673 0.6800 0.0585 1\n Cl Cl53 1 0.4370 0.6598 0.4413 1\n Cl Cl54 1 0.7769 0.0844 0.9431 1\n Cl Cl55 1 0.5996 0.1015 0.2500 1\n Cl Cl56 1 0.0515 0.0257 0.6767 1\n Cl Cl57 1 0.5630 0.1598 0.4413 1\n Cl Cl58 1 0.9673 0.6800 0.4415 1\n Cl Cl59 1 0.9485 0.9743 0.3233 1\n Cl Cl60 1 0.2231 0.9156 0.0569 1\n Cl Cl61 1 0.0515 0.4743 0.1767 1\n Cl Cl62 1 0.4004 0.8985 0.7500 1\n Cl Cl63 1 0.9673 0.8200 0.9415 1\n Cl Cl64 1 0.4575 0.3635 0.1735 1\n Cl Cl65 1 0.1251 0.2313 0.2500 1\n Cl Cl66 1 0.9673 0.8200 0.5585 1\n Cl Cl67 1 0.0515 0.4743 0.3233 1\n Cl Cl68 1 0.9485 0.5257 0.6767 1\n Cl Cl69 1 0.7769 0.4156 0.0569 1\n Cl Cl70 1 0.8749 0.7313 0.2500 1\n Cl Cl71 1 0.4575 0.1365 0.6735 1\n Cl Cl72 1 0.8749 0.7687 0.7500 1\n Cl Cl73 1 0.2231 0.9156 0.4431 1\n Cl Cl74 1 0.5425 0.8635 0.1735 1\n Cl Cl75 1 0.0515 0.0257 0.8233 1\n Cl Cl76 1 0.4370 0.8402 0.9413 1\n Cl Cl77 1 0.4004 0.6015 0.2500 1\n Cl Cl78 1 0.9485 0.9743 0.1767 1\n Cl Cl79 1 0.5425 0.6365 0.6735 1\n", + "output": "data_image0\n_chemical_formula_structural Cs24Nd8Cl47\n_chemical_formula_sum \"Cs24 Nd8 Cl47\"\n_cell_length_a 8.3953\n_cell_length_b 13.5791\n_cell_length_c 27.0999\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.1827 0.7556 0.8373 1.0000\n Cs Cs2 1.0000 0.2606 0.0856 0.5503 1.0000\n Cs Cs3 1.0000 0.7394 0.9144 0.0503 1.0000\n Cs Cs4 1.0000 0.8173 0.2556 0.6627 1.0000\n Cs Cs5 1.0000 0.7394 0.5856 0.9497 1.0000\n Cs Cs6 1.0000 0.7394 0.9144 0.4497 1.0000\n Cs Cs7 1.0000 0.3094 0.4093 0.6532 1.0000\n Cs Cs8 1.0000 0.6906 0.9093 0.6532 1.0000\n Cs Cs9 1.0000 0.2606 0.4144 0.4497 1.0000\n Cs Cs10 1.0000 0.8173 0.2444 0.3373 1.0000\n Cs Cs11 1.0000 0.2606 0.4144 0.0503 1.0000\n Cs Cs12 1.0000 0.6906 0.5907 0.1532 1.0000\n Cs Cs13 1.0000 0.6906 0.9093 0.8468 1.0000\n Cs Cs14 1.0000 0.3094 0.4093 0.8468 1.0000\n Cs Cs15 1.0000 0.3094 0.0907 0.1532 1.0000\n Cs Cs16 1.0000 0.3094 0.0907 0.3468 1.0000\n Cs Cs17 1.0000 0.1827 0.7444 0.3373 1.0000\n Cs Cs18 1.0000 0.6906 0.5907 0.3468 1.0000\n Cs Cs19 1.0000 0.7394 0.5856 0.5503 1.0000\n Cs Cs20 1.0000 0.8173 0.2556 0.8373 1.0000\n Cs Cs21 1.0000 0.8173 0.2444 0.1627 1.0000\n Cs Cs22 1.0000 0.2606 0.0856 0.9497 1.0000\n Cs Cs23 1.0000 0.1827 0.7556 0.6627 1.0000\n Cs Cs24 1.0000 0.1827 0.7444 0.1627 1.0000\n Nd Nd1 1.0000 0.2586 0.0822 0.7500 1.0000\n Nd Nd2 1.0000 0.7414 0.5822 0.7500 1.0000\n Nd Nd3 1.0000 0.7879 0.2500 0.0000 1.0000\n Nd Nd4 1.0000 0.2121 0.7500 0.0000 1.0000\n Nd Nd5 1.0000 0.7414 0.9178 0.2500 1.0000\n Nd Nd6 1.0000 0.2586 0.4178 0.2500 1.0000\n Nd Nd7 1.0000 0.7879 0.2500 0.5000 1.0000\n Nd Nd8 1.0000 0.2121 0.7500 0.5000 1.0000\n Cl Cl1 1.0000 0.4575 0.3635 0.3265 1.0000\n Cl Cl2 1.0000 0.0327 0.3200 0.9415 1.0000\n Cl Cl3 1.0000 0.4370 0.8402 0.5587 1.0000\n Cl Cl4 1.0000 0.7769 0.4156 0.4431 1.0000\n Cl Cl5 1.0000 0.7769 0.0844 0.5569 1.0000\n Cl Cl6 1.0000 0.2231 0.5844 0.9431 1.0000\n Cl Cl7 1.0000 0.5630 0.3402 0.9413 1.0000\n Cl Cl8 1.0000 0.4575 0.1365 0.8265 1.0000\n Cl Cl9 1.0000 0.4370 0.6598 0.0587 1.0000\n Cl Cl10 1.0000 0.9485 0.5257 0.8233 1.0000\n Cl Cl11 1.0000 0.5996 0.3985 0.7500 1.0000\n Cl Cl12 1.0000 0.0327 0.3200 0.5585 1.0000\n Cl Cl13 1.0000 0.0327 0.1800 0.0585 1.0000\n Cl Cl14 1.0000 0.0327 0.1800 0.4415 1.0000\n Cl Cl15 1.0000 0.5630 0.1598 0.0587 1.0000\n Cl Cl16 1.0000 0.5425 0.6365 0.8265 1.0000\n Cl Cl17 1.0000 0.5425 0.8635 0.3265 1.0000\n Cl Cl18 1.0000 0.5630 0.3402 0.5587 1.0000\n Cl Cl19 1.0000 0.1251 0.2687 0.7500 1.0000\n Cl Cl20 1.0000 0.9673 0.6800 0.0585 1.0000\n Cl Cl21 1.0000 0.4370 0.6598 0.4413 1.0000\n Cl Cl22 1.0000 0.7769 0.0844 0.9431 1.0000\n Cl Cl23 1.0000 0.5996 0.1015 0.2500 1.0000\n Cl Cl24 1.0000 0.0515 0.0257 0.6767 1.0000\n Cl Cl25 1.0000 0.5630 0.1598 0.4413 1.0000\n Cl Cl26 1.0000 0.9673 0.6800 0.4415 1.0000\n Cl Cl27 1.0000 0.9485 0.9743 0.3233 1.0000\n Cl Cl28 1.0000 0.2231 0.9156 0.0569 1.0000\n Cl Cl29 1.0000 0.0515 0.4743 0.1767 1.0000\n Cl Cl30 1.0000 0.4004 0.8985 0.7500 1.0000\n Cl Cl31 1.0000 0.9673 0.8200 0.9415 1.0000\n Cl Cl32 1.0000 0.4575 0.3635 0.1735 1.0000\n Cl Cl33 1.0000 0.1251 0.2313 0.2500 1.0000\n Cl Cl34 1.0000 0.9673 0.8200 0.5585 1.0000\n Cl Cl35 1.0000 0.0515 0.4743 0.3233 1.0000\n Cl Cl36 1.0000 0.9485 0.5257 0.6767 1.0000\n Cl Cl37 1.0000 0.7769 0.4156 0.0569 1.0000\n Cl Cl38 1.0000 0.8749 0.7313 0.2500 1.0000\n Cl Cl39 1.0000 0.4575 0.1365 0.6735 1.0000\n Cl Cl40 1.0000 0.8749 0.7687 0.7500 1.0000\n Cl Cl41 1.0000 0.2231 0.9156 0.4431 1.0000\n Cl Cl42 1.0000 0.5425 0.8635 0.1735 1.0000\n Cl Cl43 1.0000 0.0515 0.0257 0.8233 1.0000\n Cl Cl44 1.0000 0.4370 0.8402 0.9413 1.0000\n Cl Cl45 1.0000 0.4004 0.6015 0.2500 1.0000\n Cl Cl46 1.0000 0.9485 0.9743 0.1767 1.0000\n Cl Cl47 1.0000 0.5425 0.6365 0.6735 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SbH6C2I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0231\n_cell_length_b 11.0953\n_cell_length_c 17.6168\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbH6C2I\n_chemical_formula_sum 'Sb8 H48 C16 I8'\n_cell_volume 1372.7562\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.2059 0.8676 0.6757 1\n Sb Sb1 1 0.7941 0.3676 0.8243 1\n Sb Sb2 1 0.2059 0.6324 0.1757 1\n Sb Sb3 1 0.2941 0.3676 0.6757 1\n Sb Sb4 1 0.2941 0.1324 0.1757 1\n Sb Sb5 1 0.7059 0.6324 0.3243 1\n Sb Sb6 1 0.7941 0.1324 0.3243 1\n Sb Sb7 1 0.7059 0.8676 0.8243 1\n H H8 1 0.9991 0.6537 0.4248 1\n H H9 1 0.5148 0.6505 0.4606 1\n H H10 1 0.5264 0.9853 0.6263 1\n H H11 1 0.0878 0.7029 0.5717 1\n H H12 1 0.6180 0.2728 0.6124 1\n H H13 1 0.4991 0.8463 0.5753 1\n H H14 1 0.0264 0.5147 0.3737 1\n H H15 1 0.1180 0.2272 0.3876 1\n H H16 1 0.4991 0.6537 0.0752 1\n H H17 1 0.9852 0.1505 0.4606 1\n H H18 1 0.6180 0.2272 0.1124 1\n H H19 1 0.0148 0.6505 0.0394 1\n H H20 1 0.4122 0.2029 0.5717 1\n H H21 1 0.1180 0.2728 0.8876 1\n H H22 1 0.9736 0.4853 0.6263 1\n H H23 1 0.8820 0.7728 0.6124 1\n H H24 1 0.8585 0.5253 0.4509 1\n H H25 1 0.1415 0.0253 0.0491 1\n H H26 1 0.6415 0.0253 0.4509 1\n H H27 1 0.4736 0.4853 0.8737 1\n H H28 1 0.5878 0.7029 0.9283 1\n H H29 1 0.8820 0.7272 0.1124 1\n H H30 1 0.0878 0.7971 0.0717 1\n H H31 1 0.9122 0.2971 0.4283 1\n H H32 1 0.9852 0.3495 0.9606 1\n H H33 1 0.9736 0.0147 0.1263 1\n H H34 1 0.5878 0.7971 0.4283 1\n H H35 1 0.0009 0.3463 0.5753 1\n H H36 1 0.4122 0.2971 0.0717 1\n H H37 1 0.4852 0.3495 0.5394 1\n H H38 1 0.0009 0.1537 0.0752 1\n H H39 1 0.4852 0.1505 0.0394 1\n H H40 1 0.9991 0.8463 0.9247 1\n H H41 1 0.9122 0.2029 0.9283 1\n H H42 1 0.3585 0.5253 0.0491 1\n H H43 1 0.0264 0.9853 0.8737 1\n H H44 1 0.0148 0.8495 0.5394 1\n H H45 1 0.1415 0.4747 0.5491 1\n H H46 1 0.5009 0.1537 0.4248 1\n H H47 1 0.4736 0.0147 0.3737 1\n H H48 1 0.5264 0.5147 0.1263 1\n H H49 1 0.5148 0.8495 0.9606 1\n H H50 1 0.3820 0.7728 0.8876 1\n H H51 1 0.8585 0.9747 0.9509 1\n H H52 1 0.6415 0.4747 0.9509 1\n H H53 1 0.5009 0.3463 0.9247 1\n H H54 1 0.3820 0.7272 0.3876 1\n H H55 1 0.3585 0.9747 0.5491 1\n C C56 1 0.4763 0.2110 0.0884 1\n C C57 1 0.9254 0.9267 0.9036 1\n C C58 1 0.5237 0.7110 0.4116 1\n C C59 1 0.0746 0.4267 0.5964 1\n C C60 1 0.0746 0.0733 0.0964 1\n C C61 1 0.4763 0.2890 0.5884 1\n C C62 1 0.0237 0.7110 0.0884 1\n C C63 1 0.4254 0.9267 0.5964 1\n C C64 1 0.5237 0.7890 0.9116 1\n C C65 1 0.0237 0.7890 0.5884 1\n C C66 1 0.4254 0.5733 0.0964 1\n C C67 1 0.9763 0.2110 0.4116 1\n C C68 1 0.5746 0.4267 0.9036 1\n C C69 1 0.9254 0.5733 0.4036 1\n C C70 1 0.9763 0.2890 0.9116 1\n C C71 1 0.5746 0.0733 0.4036 1\n I I72 1 0.5099 0.0937 0.8305 1\n I I73 1 0.4901 0.5937 0.6695 1\n I I74 1 0.0099 0.4063 0.1695 1\n I I75 1 0.5099 0.4063 0.3305 1\n I I76 1 0.4901 0.9063 0.1695 1\n I I77 1 0.9901 0.5937 0.8305 1\n I I78 1 0.9901 0.9063 0.3305 1\n I I79 1 0.0099 0.0937 0.6695 1\n", + "output": "data_image0\n_chemical_formula_structural Sb8H47C16I8\n_chemical_formula_sum \"Sb8 H47 C16 I8\"\n_cell_length_a 7.0231\n_cell_length_b 11.0953\n_cell_length_c 17.6168\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1.0000 0.2059 0.8676 0.6757 1.0000\n Sb Sb2 1.0000 0.7941 0.3676 0.8243 1.0000\n Sb Sb3 1.0000 0.2059 0.6324 0.1757 1.0000\n Sb Sb4 1.0000 0.2941 0.3676 0.6757 1.0000\n Sb Sb5 1.0000 0.2941 0.1324 0.1757 1.0000\n Sb Sb6 1.0000 0.7059 0.6324 0.3243 1.0000\n Sb Sb7 1.0000 0.7941 0.1324 0.3243 1.0000\n Sb Sb8 1.0000 0.7059 0.8676 0.8243 1.0000\n H H1 1.0000 0.9991 0.6537 0.4248 1.0000\n H H2 1.0000 0.5148 0.6505 0.4606 1.0000\n H H3 1.0000 0.5264 0.9853 0.6263 1.0000\n H H4 1.0000 0.0878 0.7029 0.5717 1.0000\n H H5 1.0000 0.6180 0.2728 0.6124 1.0000\n H H6 1.0000 0.4991 0.8463 0.5753 1.0000\n H H7 1.0000 0.0264 0.5147 0.3737 1.0000\n H H8 1.0000 0.1180 0.2272 0.3876 1.0000\n H H9 1.0000 0.4991 0.6537 0.0752 1.0000\n H H10 1.0000 0.9852 0.1505 0.4606 1.0000\n H H11 1.0000 0.6180 0.2272 0.1124 1.0000\n H H12 1.0000 0.0148 0.6505 0.0394 1.0000\n H H13 1.0000 0.4122 0.2029 0.5717 1.0000\n H H14 1.0000 0.1180 0.2728 0.8876 1.0000\n H H15 1.0000 0.9736 0.4853 0.6263 1.0000\n H H16 1.0000 0.8820 0.7728 0.6124 1.0000\n H H17 1.0000 0.1415 0.0253 0.0491 1.0000\n H H18 1.0000 0.6415 0.0253 0.4509 1.0000\n H H19 1.0000 0.4736 0.4853 0.8737 1.0000\n H H20 1.0000 0.5878 0.7029 0.9283 1.0000\n H H21 1.0000 0.8820 0.7272 0.1124 1.0000\n H H22 1.0000 0.0878 0.7971 0.0717 1.0000\n H H23 1.0000 0.9122 0.2971 0.4283 1.0000\n H H24 1.0000 0.9852 0.3495 0.9606 1.0000\n H H25 1.0000 0.9736 0.0147 0.1263 1.0000\n H H26 1.0000 0.5878 0.7971 0.4283 1.0000\n H H27 1.0000 0.0009 0.3463 0.5753 1.0000\n H H28 1.0000 0.4122 0.2971 0.0717 1.0000\n H H29 1.0000 0.4852 0.3495 0.5394 1.0000\n H H30 1.0000 0.0009 0.1537 0.0752 1.0000\n H H31 1.0000 0.4852 0.1505 0.0394 1.0000\n H H32 1.0000 0.9991 0.8463 0.9247 1.0000\n H H33 1.0000 0.9122 0.2029 0.9283 1.0000\n H H34 1.0000 0.3585 0.5253 0.0491 1.0000\n H H35 1.0000 0.0264 0.9853 0.8737 1.0000\n H H36 1.0000 0.0148 0.8495 0.5394 1.0000\n H H37 1.0000 0.1415 0.4747 0.5491 1.0000\n H H38 1.0000 0.5009 0.1537 0.4248 1.0000\n H H39 1.0000 0.4736 0.0147 0.3737 1.0000\n H H40 1.0000 0.5264 0.5147 0.1263 1.0000\n H H41 1.0000 0.5148 0.8495 0.9606 1.0000\n H H42 1.0000 0.3820 0.7728 0.8876 1.0000\n H H43 1.0000 0.8585 0.9747 0.9509 1.0000\n H H44 1.0000 0.6415 0.4747 0.9509 1.0000\n H H45 1.0000 0.5009 0.3463 0.9247 1.0000\n H H46 1.0000 0.3820 0.7272 0.3876 1.0000\n H H47 1.0000 0.3585 0.9747 0.5491 1.0000\n C C1 1.0000 0.4763 0.2110 0.0884 1.0000\n C C2 1.0000 0.9254 0.9267 0.9036 1.0000\n C C3 1.0000 0.5237 0.7110 0.4116 1.0000\n C C4 1.0000 0.0746 0.4267 0.5964 1.0000\n C C5 1.0000 0.0746 0.0733 0.0964 1.0000\n C C6 1.0000 0.4763 0.2890 0.5884 1.0000\n C C7 1.0000 0.0237 0.7110 0.0884 1.0000\n C C8 1.0000 0.4254 0.9267 0.5964 1.0000\n C C9 1.0000 0.5237 0.7890 0.9116 1.0000\n C C10 1.0000 0.0237 0.7890 0.5884 1.0000\n C C11 1.0000 0.4254 0.5733 0.0964 1.0000\n C C12 1.0000 0.9763 0.2110 0.4116 1.0000\n C C13 1.0000 0.5746 0.4267 0.9036 1.0000\n C C14 1.0000 0.9254 0.5733 0.4036 1.0000\n C C15 1.0000 0.9763 0.2890 0.9116 1.0000\n C C16 1.0000 0.5746 0.0733 0.4036 1.0000\n I I1 1.0000 0.5099 0.0937 0.8305 1.0000\n I I2 1.0000 0.4901 0.5937 0.6695 1.0000\n I I3 1.0000 0.0099 0.4063 0.1695 1.0000\n I I4 1.0000 0.5099 0.4063 0.3305 1.0000\n I I5 1.0000 0.4901 0.9063 0.1695 1.0000\n I I6 1.0000 0.9901 0.5937 0.8305 1.0000\n I I7 1.0000 0.9901 0.9063 0.3305 1.0000\n I I8 1.0000 0.0099 0.0937 0.6695 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7113\n_cell_length_b 7.7113\n_cell_length_c 5.6337\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3N4\n_chemical_formula_sum 'Si12 N16'\n_cell_volume 290.1240\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0978 0.5836 0.1673 1\n Si Si1 1 0.4858 0.9022 0.1673 1\n Si Si2 1 0.9102 0.1649 0.9562 1\n Si Si3 1 0.5836 0.0978 0.6673 1\n Si Si4 1 0.0898 0.2548 0.4562 1\n Si Si5 1 0.1649 0.9102 0.4562 1\n Si Si6 1 0.4164 0.5142 0.1673 1\n Si Si7 1 0.7452 0.8351 0.4562 1\n Si Si8 1 0.9022 0.4858 0.6673 1\n Si Si9 1 0.5142 0.4164 0.6673 1\n Si Si10 1 0.8351 0.7452 0.9562 1\n Si Si11 1 0.2548 0.0898 0.9562 1\n N N12 1 0.3502 0.3698 0.4278 1\n N N13 1 0.0195 0.6498 0.4278 1\n N N14 1 0.3698 0.3502 0.9278 1\n N N15 1 0.6302 0.9805 0.4278 1\n N N16 1 0.0000 0.0000 0.9570 1\n N N17 1 0.9727 0.3035 0.6918 1\n N N18 1 0.0000 0.0000 0.4570 1\n N N19 1 0.6667 0.3333 0.1093 1\n N N20 1 0.6692 0.6965 0.1918 1\n N N21 1 0.6498 0.0195 0.9278 1\n N N22 1 0.9805 0.6302 0.9278 1\n N N23 1 0.3333 0.6667 0.6093 1\n N N24 1 0.0273 0.3308 0.1918 1\n N N25 1 0.3308 0.0273 0.6918 1\n N N26 1 0.6965 0.6692 0.6918 1\n N N27 1 0.3035 0.9727 0.1918 1\n", + "output": "data_image0\n_chemical_formula_structural Si12N15\n_chemical_formula_sum \"Si12 N15\"\n_cell_length_a 7.7113\n_cell_length_b 7.7113\n_cell_length_c 5.6337\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.0978 0.5836 0.1673 1.0000\n Si Si2 1.0000 0.4858 0.9022 0.1673 1.0000\n Si Si3 1.0000 0.9102 0.1649 0.9562 1.0000\n Si Si4 1.0000 0.5836 0.0978 0.6673 1.0000\n Si Si5 1.0000 0.0898 0.2548 0.4562 1.0000\n Si Si6 1.0000 0.1649 0.9102 0.4562 1.0000\n Si Si7 1.0000 0.4164 0.5142 0.1673 1.0000\n Si Si8 1.0000 0.7452 0.8351 0.4562 1.0000\n Si Si9 1.0000 0.9022 0.4858 0.6673 1.0000\n Si Si10 1.0000 0.5142 0.4164 0.6673 1.0000\n Si Si11 1.0000 0.8351 0.7452 0.9562 1.0000\n Si Si12 1.0000 0.2548 0.0898 0.9562 1.0000\n N N1 1.0000 0.3502 0.3698 0.4278 1.0000\n N N2 1.0000 0.0195 0.6498 0.4278 1.0000\n N N3 1.0000 0.3698 0.3502 0.9278 1.0000\n N N4 1.0000 0.6302 0.9805 0.4278 1.0000\n N N5 1.0000 0.0000 0.0000 0.9570 1.0000\n N N6 1.0000 0.9727 0.3035 0.6918 1.0000\n N N7 1.0000 0.0000 0.0000 0.4570 1.0000\n N N8 1.0000 0.6667 0.3333 0.1093 1.0000\n N N9 1.0000 0.6692 0.6965 0.1918 1.0000\n N N10 1.0000 0.6498 0.0195 0.9278 1.0000\n N N11 1.0000 0.9805 0.6302 0.9278 1.0000\n N N12 1.0000 0.3333 0.6667 0.6093 1.0000\n N N13 1.0000 0.3308 0.0273 0.6918 1.0000\n N N14 1.0000 0.6965 0.6692 0.6918 1.0000\n N N15 1.0000 0.3035 0.9727 0.1918 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba11(Cd4Bi7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0178\n_cell_length_b 14.6138\n_cell_length_c 17.2152\n_cell_angle_alpha 91.4370\n_cell_angle_beta 89.9982\n_cell_angle_gamma 99.8076\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba11(Cd4Bi7)2\n_chemical_formula_sum 'Ba11 Cd8 Bi14'\n_cell_volume 1243.5175\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7497 0.4948 0.7037 1\n Ba Ba1 1 0.3815 0.7647 0.8400 1\n Ba Ba2 1 0.1469 0.2893 0.5345 1\n Ba Ba3 1 0.6530 0.3100 0.9002 1\n Ba Ba4 1 0.9941 0.9825 0.6342 1\n Ba Ba5 1 0.5000 0.0000 0.0000 1\n Ba Ba6 1 0.2503 0.5052 0.2963 1\n Ba Ba7 1 0.3470 0.6900 0.0998 1\n Ba Ba8 1 0.8531 0.7107 0.4655 1\n Ba Ba9 1 0.6185 0.2353 0.1600 1\n Ba Ba10 1 0.0059 0.0175 0.3658 1\n Cd Cd11 1 0.8047 0.5973 0.9590 1\n Cd Cd12 1 0.3689 0.7454 0.6117 1\n Cd Cd13 1 0.1953 0.4027 0.0410 1\n Cd Cd14 1 0.5999 0.1886 0.6849 1\n Cd Cd15 1 0.6311 0.2546 0.3883 1\n Cd Cd16 1 0.9436 0.8783 0.1585 1\n Cd Cd17 1 0.0564 0.1217 0.8415 1\n Cd Cd18 1 0.4001 0.8114 0.3151 1\n Bi Bi19 1 0.5606 0.1145 0.5177 1\n Bi Bi20 1 0.9099 0.8128 0.9875 1\n Bi Bi21 1 0.1534 0.2987 0.7385 1\n Bi Bi22 1 0.0901 0.1872 0.0125 1\n Bi Bi23 1 0.8466 0.7013 0.2615 1\n Bi Bi24 1 0.8670 0.7403 0.6989 1\n Bi Bi25 1 0.2631 0.5151 0.8830 1\n Bi Bi26 1 0.4394 0.8855 0.4823 1\n Bi Bi27 1 0.7290 0.4577 0.4608 1\n Bi Bi28 1 0.4936 0.9804 0.2091 1\n Bi Bi29 1 0.2710 0.5423 0.5392 1\n Bi Bi30 1 0.1330 0.2597 0.3011 1\n Bi Bi31 1 0.5064 0.0196 0.7909 1\n Bi Bi32 1 0.7369 0.4849 0.1170 1\n", + "output": "data_image0\n_chemical_formula_structural Ba10Cd8Bi14\n_chemical_formula_sum \"Ba10 Cd8 Bi14\"\n_cell_length_a 5.0178\n_cell_length_b 14.6138\n_cell_length_c 17.2152\n_cell_angle_alpha 91.4370\n_cell_angle_beta 89.9982\n_cell_angle_gamma 99.8076\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7497 0.4948 0.7037 1.0000\n Ba Ba2 1.0000 0.3815 0.7647 0.8400 1.0000\n Ba Ba3 1.0000 0.1469 0.2893 0.5345 1.0000\n Ba Ba4 1.0000 0.6530 0.3100 0.9002 1.0000\n Ba Ba5 1.0000 0.9941 0.9825 0.6342 1.0000\n Ba Ba6 1.0000 0.5000 0.0000 0.0000 1.0000\n Ba Ba7 1.0000 0.2503 0.5052 0.2963 1.0000\n Ba Ba8 1.0000 0.3470 0.6900 0.0998 1.0000\n Ba Ba9 1.0000 0.8531 0.7107 0.4655 1.0000\n Ba Ba10 1.0000 0.0059 0.0175 0.3658 1.0000\n Cd Cd1 1.0000 0.8047 0.5973 0.9590 1.0000\n Cd Cd2 1.0000 0.3689 0.7454 0.6117 1.0000\n Cd Cd3 1.0000 0.1953 0.4027 0.0410 1.0000\n Cd Cd4 1.0000 0.5999 0.1886 0.6849 1.0000\n Cd Cd5 1.0000 0.6311 0.2546 0.3883 1.0000\n Cd Cd6 1.0000 0.9436 0.8783 0.1585 1.0000\n Cd Cd7 1.0000 0.0564 0.1217 0.8415 1.0000\n Cd Cd8 1.0000 0.4001 0.8114 0.3151 1.0000\n Bi Bi1 1.0000 0.5606 0.1145 0.5177 1.0000\n Bi Bi2 1.0000 0.9099 0.8128 0.9875 1.0000\n Bi Bi3 1.0000 0.1534 0.2987 0.7385 1.0000\n Bi Bi4 1.0000 0.0901 0.1872 0.0125 1.0000\n Bi Bi5 1.0000 0.8466 0.7013 0.2615 1.0000\n Bi Bi6 1.0000 0.8670 0.7403 0.6989 1.0000\n Bi Bi7 1.0000 0.2631 0.5151 0.8830 1.0000\n Bi Bi8 1.0000 0.4394 0.8855 0.4823 1.0000\n Bi Bi9 1.0000 0.7290 0.4577 0.4608 1.0000\n Bi Bi10 1.0000 0.4936 0.9804 0.2091 1.0000\n Bi Bi11 1.0000 0.2710 0.5423 0.5392 1.0000\n Bi Bi12 1.0000 0.1330 0.2597 0.3011 1.0000\n Bi Bi13 1.0000 0.5064 0.0196 0.7909 1.0000\n Bi Bi14 1.0000 0.7369 0.4849 0.1170 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsC2I3N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6268\n_cell_length_b 6.7961\n_cell_length_c 16.5705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsC2I3N2\n_chemical_formula_sum 'Cs2 C4 I6 N4'\n_cell_volume 521.0399\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.3180 0.5000 0.0000 1\n Cs Cs1 1 0.6820 0.0000 0.5000 1\n C C2 1 0.2191 0.0000 0.2883 1\n C C3 1 0.7809 0.5000 0.2117 1\n C C4 1 0.7809 0.5000 0.7883 1\n C C5 1 0.2191 0.0000 0.7117 1\n I I6 1 0.4067 0.0000 0.8248 1\n I I7 1 0.7472 0.0000 0.0000 1\n I I8 1 0.4067 0.0000 0.1752 1\n I I9 1 0.2528 0.5000 0.5000 1\n I I10 1 0.5933 0.5000 0.6752 1\n I I11 1 0.5933 0.5000 0.3248 1\n N N12 1 0.8728 0.5000 0.8541 1\n N N13 1 0.8728 0.5000 0.1459 1\n N N14 1 0.1272 0.0000 0.6459 1\n N N15 1 0.1272 0.0000 0.3541 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2C4I6N3\n_chemical_formula_sum \"Cs2 C4 I6 N3\"\n_cell_length_a 4.6268\n_cell_length_b 6.7961\n_cell_length_c 16.5705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.3180 0.5000 0.0000 1.0000\n Cs Cs2 1.0000 0.6820 0.0000 0.5000 1.0000\n C C1 1.0000 0.2191 0.0000 0.2883 1.0000\n C C2 1.0000 0.7809 0.5000 0.2117 1.0000\n C C3 1.0000 0.7809 0.5000 0.7883 1.0000\n C C4 1.0000 0.2191 0.0000 0.7117 1.0000\n I I1 1.0000 0.4067 0.0000 0.8248 1.0000\n I I2 1.0000 0.7472 0.0000 0.0000 1.0000\n I I3 1.0000 0.4067 0.0000 0.1752 1.0000\n I I4 1.0000 0.2528 0.5000 0.5000 1.0000\n I I5 1.0000 0.5933 0.5000 0.6752 1.0000\n I I6 1.0000 0.5933 0.5000 0.3248 1.0000\n N N1 1.0000 0.8728 0.5000 0.8541 1.0000\n N N2 1.0000 0.1272 0.0000 0.6459 1.0000\n N N3 1.0000 0.1272 0.0000 0.3541 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K6Na3GaSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2922\n_cell_length_b 10.2922\n_cell_length_c 10.6013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K6Na3GaSb4\n_chemical_formula_sum 'K12 Na6 Ga2 Sb8'\n_cell_volume 972.5472\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.4141 0.2070 0.4595 1\n K K1 1 0.7930 0.5859 0.0405 1\n K K2 1 0.2070 0.4141 0.5405 1\n K K3 1 0.5859 0.7930 0.9595 1\n K K4 1 0.2070 0.4141 0.9595 1\n K K5 1 0.2070 0.7930 0.9595 1\n K K6 1 0.7930 0.5859 0.4595 1\n K K7 1 0.2070 0.7930 0.5405 1\n K K8 1 0.7930 0.2070 0.0405 1\n K K9 1 0.5859 0.7930 0.5405 1\n K K10 1 0.4141 0.2070 0.0405 1\n K K11 1 0.7930 0.2070 0.4595 1\n Na Na12 1 0.2304 0.1152 0.7500 1\n Na Na13 1 0.8848 0.7696 0.7500 1\n Na Na14 1 0.1152 0.8848 0.2500 1\n Na Na15 1 0.7696 0.8848 0.2500 1\n Na Na16 1 0.8848 0.1152 0.7500 1\n Na Na17 1 0.1152 0.2304 0.2500 1\n Ga Ga18 1 0.3333 0.6667 0.2500 1\n Ga Ga19 1 0.6667 0.3333 0.7500 1\n Sb Sb20 1 0.4815 0.9631 0.2500 1\n Sb Sb21 1 0.5185 0.4815 0.7500 1\n Sb Sb22 1 0.9631 0.4815 0.7500 1\n Sb Sb23 1 0.0369 0.5185 0.2500 1\n Sb Sb24 1 0.4815 0.5185 0.2500 1\n Sb Sb25 1 0.5185 0.0369 0.7500 1\n Sb Sb26 1 0.0000 0.0000 0.0000 1\n Sb Sb27 1 0.0000 0.0000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural K12Na5Ga2Sb8\n_chemical_formula_sum \"K12 Na5 Ga2 Sb8\"\n_cell_length_a 10.2922\n_cell_length_b 10.2922\n_cell_length_c 10.6013\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4141 0.2070 0.4595 1.0000\n K K2 1.0000 0.7930 0.5859 0.0405 1.0000\n K K3 1.0000 0.2070 0.4141 0.5405 1.0000\n K K4 1.0000 0.5859 0.7930 0.9595 1.0000\n K K5 1.0000 0.2070 0.4141 0.9595 1.0000\n K K6 1.0000 0.2070 0.7930 0.9595 1.0000\n K K7 1.0000 0.7930 0.5859 0.4595 1.0000\n K K8 1.0000 0.2070 0.7930 0.5405 1.0000\n K K9 1.0000 0.7930 0.2070 0.0405 1.0000\n K K10 1.0000 0.5859 0.7930 0.5405 1.0000\n K K11 1.0000 0.4141 0.2070 0.0405 1.0000\n K K12 1.0000 0.7930 0.2070 0.4595 1.0000\n Na Na1 1.0000 0.8848 0.7696 0.7500 1.0000\n Na Na2 1.0000 0.1152 0.8848 0.2500 1.0000\n Na Na3 1.0000 0.7696 0.8848 0.2500 1.0000\n Na Na4 1.0000 0.8848 0.1152 0.7500 1.0000\n Na Na5 1.0000 0.1152 0.2304 0.2500 1.0000\n Ga Ga1 1.0000 0.3333 0.6667 0.2500 1.0000\n Ga Ga2 1.0000 0.6667 0.3333 0.7500 1.0000\n Sb Sb1 1.0000 0.4815 0.9631 0.2500 1.0000\n Sb Sb2 1.0000 0.5185 0.4815 0.7500 1.0000\n Sb Sb3 1.0000 0.9631 0.4815 0.7500 1.0000\n Sb Sb4 1.0000 0.0369 0.5185 0.2500 1.0000\n Sb Sb5 1.0000 0.4815 0.5185 0.2500 1.0000\n Sb Sb6 1.0000 0.5185 0.0369 0.7500 1.0000\n Sb Sb7 1.0000 0.0000 0.0000 0.0000 1.0000\n Sb Sb8 1.0000 0.0000 0.0000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe(BW)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2339\n_cell_length_b 5.6906\n_cell_length_c 5.6906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(BW)2\n_chemical_formula_sum 'Fe2 B4 W4'\n_cell_volume 104.7249\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.0000 0.0000 1\n Fe Fe1 1 0.0000 0.5000 0.5000 1\n B B2 1 0.0000 0.8842 0.3842 1\n B B3 1 0.0000 0.3842 0.1158 1\n B B4 1 0.0000 0.1158 0.6158 1\n B B5 1 0.0000 0.6158 0.8842 1\n W W6 1 0.5000 0.1779 0.3221 1\n W W7 1 0.5000 0.6779 0.1779 1\n W W8 1 0.5000 0.3221 0.8221 1\n W W9 1 0.5000 0.8221 0.6779 1\n", + "output": "data_image0\n_chemical_formula_structural Fe2B4W3\n_chemical_formula_sum \"Fe2 B4 W3\"\n_cell_length_a 3.2339\n_cell_length_b 5.6906\n_cell_length_c 5.6906\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.5000 0.5000 1.0000\n B B1 1.0000 0.0000 0.8842 0.3842 1.0000\n B B2 1.0000 0.0000 0.3842 0.1158 1.0000\n B B3 1.0000 0.0000 0.1158 0.6158 1.0000\n B B4 1.0000 0.0000 0.6158 0.8842 1.0000\n W W1 1.0000 0.5000 0.1779 0.3221 1.0000\n W W2 1.0000 0.5000 0.3221 0.8221 1.0000\n W W3 1.0000 0.5000 0.8221 0.6779 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr5In11Ni6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2314\n_cell_length_b 10.2314\n_cell_length_c 4.3625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2835\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr5In11Ni6\n_chemical_formula_sum 'Pr5 In11 Ni6'\n_cell_volume 456.6738\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0375 0.6890 0.0000 1\n Pr Pr1 1 0.3110 0.9625 0.0000 1\n Pr Pr2 1 0.6890 0.0375 0.0000 1\n Pr Pr3 1 0.9625 0.3110 0.0000 1\n Pr Pr4 1 0.5000 0.5000 0.5000 1\n In In5 1 0.3035 0.3035 0.0000 1\n In In6 1 0.6965 0.6965 0.0000 1\n In In7 1 0.7259 0.2741 0.5000 1\n In In8 1 0.8474 0.5373 0.5000 1\n In In9 1 0.1600 0.1600 0.5000 1\n In In10 1 0.8400 0.8400 0.5000 1\n In In11 1 0.1526 0.4627 0.5000 1\n In In12 1 0.2741 0.7259 0.5000 1\n In In13 1 0.5373 0.8474 0.5000 1\n In In14 1 0.0000 0.0000 0.0000 1\n In In15 1 0.4627 0.1526 0.5000 1\n Ni Ni16 1 0.9061 0.0939 0.5000 1\n Ni Ni17 1 0.5563 0.2807 0.0000 1\n Ni Ni18 1 0.4437 0.7193 0.0000 1\n Ni Ni19 1 0.0939 0.9061 0.5000 1\n Ni Ni20 1 0.7193 0.4437 0.0000 1\n Ni Ni21 1 0.2807 0.5563 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pr5In11Ni5\n_chemical_formula_sum \"Pr5 In11 Ni5\"\n_cell_length_a 10.2314\n_cell_length_b 10.2314\n_cell_length_c 4.3625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2835\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0375 0.6890 0.0000 1.0000\n Pr Pr2 1.0000 0.3110 0.9625 0.0000 1.0000\n Pr Pr3 1.0000 0.6890 0.0375 0.0000 1.0000\n Pr Pr4 1.0000 0.9625 0.3110 0.0000 1.0000\n Pr Pr5 1.0000 0.5000 0.5000 0.5000 1.0000\n In In1 1.0000 0.3035 0.3035 0.0000 1.0000\n In In2 1.0000 0.6965 0.6965 0.0000 1.0000\n In In3 1.0000 0.7259 0.2741 0.5000 1.0000\n In In4 1.0000 0.8474 0.5373 0.5000 1.0000\n In In5 1.0000 0.1600 0.1600 0.5000 1.0000\n In In6 1.0000 0.8400 0.8400 0.5000 1.0000\n In In7 1.0000 0.1526 0.4627 0.5000 1.0000\n In In8 1.0000 0.2741 0.7259 0.5000 1.0000\n In In9 1.0000 0.5373 0.8474 0.5000 1.0000\n In In10 1.0000 0.0000 0.0000 0.0000 1.0000\n In In11 1.0000 0.4627 0.1526 0.5000 1.0000\n Ni Ni1 1.0000 0.9061 0.0939 0.5000 1.0000\n Ni Ni2 1.0000 0.5563 0.2807 0.0000 1.0000\n Ni Ni3 1.0000 0.4437 0.7193 0.0000 1.0000\n Ni Ni4 1.0000 0.0939 0.9061 0.5000 1.0000\n Ni Ni5 1.0000 0.7193 0.4437 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_N2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2079\n_cell_length_b 6.6099\n_cell_length_c 8.7766\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2O3\n_chemical_formula_sum 'N8 O12'\n_cell_volume 302.1206\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.0987 0.6412 0.6260 1\n N N1 1 0.5987 0.8588 0.3740 1\n N N2 1 0.4013 0.3588 0.1260 1\n N N3 1 0.9280 0.9986 0.3440 1\n N N4 1 0.9013 0.1412 0.8740 1\n N N5 1 0.4280 0.5014 0.6560 1\n N N6 1 0.0720 0.4986 0.1560 1\n N N7 1 0.5720 0.0014 0.8440 1\n O O8 1 0.0263 0.7662 0.7193 1\n O O9 1 0.0076 0.0865 0.9914 1\n O O10 1 0.9737 0.2662 0.7807 1\n O O11 1 0.4442 0.3883 0.5569 1\n O O12 1 0.9924 0.5865 0.5086 1\n O O13 1 0.4737 0.2338 0.2193 1\n O O14 1 0.5263 0.7338 0.2807 1\n O O15 1 0.4924 0.9135 0.4914 1\n O O16 1 0.5558 0.8883 0.9431 1\n O O17 1 0.9442 0.1117 0.4431 1\n O O18 1 0.5076 0.4135 0.0086 1\n O O19 1 0.0558 0.6117 0.0569 1\n", + "output": "data_image0\n_chemical_formula_structural N8O11\n_chemical_formula_sum \"N8 O11\"\n_cell_length_a 5.2079\n_cell_length_b 6.6099\n_cell_length_c 8.7766\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1.0000 0.0987 0.6412 0.6260 1.0000\n N N2 1.0000 0.5987 0.8588 0.3740 1.0000\n N N3 1.0000 0.4013 0.3588 0.1260 1.0000\n N N4 1.0000 0.9280 0.9986 0.3440 1.0000\n N N5 1.0000 0.9013 0.1412 0.8740 1.0000\n N N6 1.0000 0.4280 0.5014 0.6560 1.0000\n N N7 1.0000 0.0720 0.4986 0.1560 1.0000\n N N8 1.0000 0.5720 0.0014 0.8440 1.0000\n O O1 1.0000 0.0263 0.7662 0.7193 1.0000\n O O2 1.0000 0.0076 0.0865 0.9914 1.0000\n O O3 1.0000 0.9737 0.2662 0.7807 1.0000\n O O4 1.0000 0.4442 0.3883 0.5569 1.0000\n O O5 1.0000 0.4737 0.2338 0.2193 1.0000\n O O6 1.0000 0.5263 0.7338 0.2807 1.0000\n O O7 1.0000 0.4924 0.9135 0.4914 1.0000\n O O8 1.0000 0.5558 0.8883 0.9431 1.0000\n O O9 1.0000 0.9442 0.1117 0.4431 1.0000\n O O10 1.0000 0.5076 0.4135 0.0086 1.0000\n O O11 1.0000 0.0558 0.6117 0.0569 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2RbBiSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.0922\n_cell_length_b 10.0922\n_cell_length_c 10.0922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2RbBiSe3\n_chemical_formula_sum 'K8 Rb4 Bi4 Se12'\n_cell_volume 1027.9189\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.1807 0.6807 0.8193 1\n K K1 1 0.6807 0.8193 0.1807 1\n K K2 1 0.8193 0.1807 0.6807 1\n K K3 1 0.3193 0.3193 0.3193 1\n K K4 1 0.6865 0.1865 0.3135 1\n K K5 1 0.1865 0.3135 0.6865 1\n K K6 1 0.3135 0.6865 0.1865 1\n K K7 1 0.8135 0.8135 0.8135 1\n Rb Rb8 1 0.9282 0.4282 0.0718 1\n Rb Rb9 1 0.4282 0.0718 0.9282 1\n Rb Rb10 1 0.0718 0.9282 0.4282 1\n Rb Rb11 1 0.5718 0.5718 0.5718 1\n Bi Bi12 1 0.4681 0.9681 0.5319 1\n Bi Bi13 1 0.9681 0.5319 0.4681 1\n Bi Bi14 1 0.5319 0.4681 0.9681 1\n Bi Bi15 1 0.0319 0.0319 0.0319 1\n Se Se16 1 0.0028 0.7768 0.1058 1\n Se Se17 1 0.8942 0.5028 0.7232 1\n Se Se18 1 0.2768 0.3942 0.9972 1\n Se Se19 1 0.5028 0.7232 0.8942 1\n Se Se20 1 0.3942 0.9972 0.2768 1\n Se Se21 1 0.7768 0.1058 0.0028 1\n Se Se22 1 0.9972 0.2768 0.3942 1\n Se Se23 1 0.1058 0.0028 0.7768 1\n Se Se24 1 0.7232 0.8942 0.5028 1\n Se Se25 1 0.4972 0.2232 0.6058 1\n Se Se26 1 0.6058 0.4972 0.2232 1\n Se Se27 1 0.2232 0.6058 0.4972 1\n", + "output": "data_image0\n_chemical_formula_structural K8Rb4Bi3Se12\n_chemical_formula_sum \"K8 Rb4 Bi3 Se12\"\n_cell_length_a 10.0922\n_cell_length_b 10.0922\n_cell_length_c 10.0922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.1807 0.6807 0.8193 1.0000\n K K2 1.0000 0.6807 0.8193 0.1807 1.0000\n K K3 1.0000 0.8193 0.1807 0.6807 1.0000\n K K4 1.0000 0.3193 0.3193 0.3193 1.0000\n K K5 1.0000 0.6865 0.1865 0.3135 1.0000\n K K6 1.0000 0.1865 0.3135 0.6865 1.0000\n K K7 1.0000 0.3135 0.6865 0.1865 1.0000\n K K8 1.0000 0.8135 0.8135 0.8135 1.0000\n Rb Rb1 1.0000 0.9282 0.4282 0.0718 1.0000\n Rb Rb2 1.0000 0.4282 0.0718 0.9282 1.0000\n Rb Rb3 1.0000 0.0718 0.9282 0.4282 1.0000\n Rb Rb4 1.0000 0.5718 0.5718 0.5718 1.0000\n Bi Bi1 1.0000 0.4681 0.9681 0.5319 1.0000\n Bi Bi2 1.0000 0.5319 0.4681 0.9681 1.0000\n Bi Bi3 1.0000 0.0319 0.0319 0.0319 1.0000\n Se Se1 1.0000 0.0028 0.7768 0.1058 1.0000\n Se Se2 1.0000 0.8942 0.5028 0.7232 1.0000\n Se Se3 1.0000 0.2768 0.3942 0.9972 1.0000\n Se Se4 1.0000 0.5028 0.7232 0.8942 1.0000\n Se Se5 1.0000 0.3942 0.9972 0.2768 1.0000\n Se Se6 1.0000 0.7768 0.1058 0.0028 1.0000\n Se Se7 1.0000 0.9972 0.2768 0.3942 1.0000\n Se Se8 1.0000 0.1058 0.0028 0.7768 1.0000\n Se Se9 1.0000 0.7232 0.8942 0.5028 1.0000\n Se Se10 1.0000 0.4972 0.2232 0.6058 1.0000\n Se Se11 1.0000 0.6058 0.4972 0.2232 1.0000\n Se Se12 1.0000 0.2232 0.6058 0.4972 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CsNb(BO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1036\n_cell_length_b 7.6446\n_cell_length_c 9.8804\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNb(BO3)2\n_chemical_formula_sum 'Cs2 Nb2 B4 O12'\n_cell_volume 309.9473\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.4683 0.5000 0.7252 1\n Cs Cs1 1 0.5317 0.0000 0.2252 1\n Nb Nb2 1 0.1160 0.5000 0.3332 1\n Nb Nb3 1 0.8840 0.0000 0.8332 1\n B B4 1 0.9893 0.6632 0.0451 1\n B B5 1 0.0107 0.8368 0.5451 1\n B B6 1 0.0107 0.1632 0.5451 1\n B B7 1 0.9893 0.3368 0.0451 1\n O O8 1 0.9371 0.8084 0.9677 1\n O O9 1 0.0629 0.6916 0.4677 1\n O O10 1 0.0629 0.3084 0.4677 1\n O O11 1 0.9371 0.1916 0.9677 1\n O O12 1 0.9430 0.8224 0.6796 1\n O O13 1 0.0570 0.6776 0.1796 1\n O O14 1 0.0570 0.3224 0.1796 1\n O O15 1 0.9430 0.1776 0.6796 1\n O O16 1 0.4420 0.0000 0.8336 1\n O O17 1 0.5580 0.5000 0.3336 1\n O O18 1 0.0333 0.0000 0.4796 1\n O O19 1 0.9667 0.5000 0.9796 1\n", + "output": "data_image0\n_chemical_formula_structural Cs2Nb2B4O11\n_chemical_formula_sum \"Cs2 Nb2 B4 O11\"\n_cell_length_a 4.1036\n_cell_length_b 7.6446\n_cell_length_c 9.8804\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1.0000 0.4683 0.5000 0.7252 1.0000\n Cs Cs2 1.0000 0.5317 0.0000 0.2252 1.0000\n Nb Nb1 1.0000 0.1160 0.5000 0.3332 1.0000\n Nb Nb2 1.0000 0.8840 0.0000 0.8332 1.0000\n B B1 1.0000 0.9893 0.6632 0.0451 1.0000\n B B2 1.0000 0.0107 0.8368 0.5451 1.0000\n B B3 1.0000 0.0107 0.1632 0.5451 1.0000\n B B4 1.0000 0.9893 0.3368 0.0451 1.0000\n O O1 1.0000 0.9371 0.8084 0.9677 1.0000\n O O2 1.0000 0.0629 0.3084 0.4677 1.0000\n O O3 1.0000 0.9371 0.1916 0.9677 1.0000\n O O4 1.0000 0.9430 0.8224 0.6796 1.0000\n O O5 1.0000 0.0570 0.6776 0.1796 1.0000\n O O6 1.0000 0.0570 0.3224 0.1796 1.0000\n O O7 1.0000 0.9430 0.1776 0.6796 1.0000\n O O8 1.0000 0.4420 0.0000 0.8336 1.0000\n O O9 1.0000 0.5580 0.5000 0.3336 1.0000\n O O10 1.0000 0.0333 0.0000 0.4796 1.0000\n O O11 1.0000 0.9667 0.5000 0.9796 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MoH4O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2456\n_cell_length_b 4.3147\n_cell_length_c 6.4569\n_cell_angle_alpha 78.6431\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoH4O5\n_chemical_formula_sum 'Mo2 H8 O10'\n_cell_volume 225.2204\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.6966 0.5600 0.4850 1\n Mo Mo1 1 0.1966 0.4400 0.5150 1\n H H2 1 0.0542 0.1268 0.0520 1\n H H3 1 0.5542 0.8732 0.9480 1\n H H4 1 0.7240 0.1035 0.3023 1\n H H5 1 0.2240 0.8965 0.6977 1\n H H6 1 0.9272 0.8547 0.0577 1\n H H7 1 0.8350 0.3010 0.8510 1\n H H8 1 0.4272 0.1453 0.9423 1\n H H9 1 0.3350 0.6990 0.1490 1\n O O10 1 0.9867 0.4935 0.5135 1\n O O11 1 0.4867 0.5065 0.4865 1\n O O12 1 0.9723 0.0454 0.9684 1\n O O13 1 0.4723 0.9546 0.0316 1\n O O14 1 0.7176 0.0230 0.4563 1\n O O15 1 0.2176 0.9770 0.5437 1\n O O16 1 0.7586 0.5637 0.2226 1\n O O17 1 0.7385 0.4193 0.7773 1\n O O18 1 0.2586 0.4363 0.7774 1\n O O19 1 0.2385 0.5807 0.2227 1\n", + "output": "data_image0\n_chemical_formula_structural MoH8O10\n_chemical_formula_sum \"Mo1 H8 O10\"\n_cell_length_a 8.2456\n_cell_length_b 4.3147\n_cell_length_c 6.4569\n_cell_angle_alpha 78.6431\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1.0000 0.6966 0.5600 0.4850 1.0000\n H H1 1.0000 0.0542 0.1268 0.0520 1.0000\n H H2 1.0000 0.5542 0.8732 0.9480 1.0000\n H H3 1.0000 0.7240 0.1035 0.3023 1.0000\n H H4 1.0000 0.2240 0.8965 0.6977 1.0000\n H H5 1.0000 0.9272 0.8547 0.0577 1.0000\n H H6 1.0000 0.8350 0.3010 0.8510 1.0000\n H H7 1.0000 0.4272 0.1453 0.9423 1.0000\n H H8 1.0000 0.3350 0.6990 0.1490 1.0000\n O O1 1.0000 0.9867 0.4935 0.5135 1.0000\n O O2 1.0000 0.4867 0.5065 0.4865 1.0000\n O O3 1.0000 0.9723 0.0454 0.9684 1.0000\n O O4 1.0000 0.4723 0.9546 0.0316 1.0000\n O O5 1.0000 0.7176 0.0230 0.4563 1.0000\n O O6 1.0000 0.2176 0.9770 0.5437 1.0000\n O O7 1.0000 0.7586 0.5637 0.2226 1.0000\n O O8 1.0000 0.7385 0.4193 0.7773 1.0000\n O O9 1.0000 0.2586 0.4363 0.7774 1.0000\n O O10 1.0000 0.2385 0.5807 0.2227 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti3H2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 18.7308\n_cell_length_b 18.7308\n_cell_length_c 9.5428\n_cell_angle_alpha 81.2889\n_cell_angle_beta 81.2889\n_cell_angle_gamma 11.6834\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3H2O7\n_chemical_formula_sum 'Ti6 H4 O14'\n_cell_volume 670.0808\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.2353 0.2345 0.7691 1\n Ti Ti1 1 0.7655 0.7647 0.2309 1\n Ti Ti2 1 0.2173 0.2204 0.4674 1\n Ti Ti3 1 0.7796 0.7827 0.5326 1\n Ti Ti4 1 0.1848 0.1883 0.1429 1\n Ti Ti5 1 0.8117 0.8152 0.8571 1\n H H6 1 0.9767 0.3368 0.4022 1\n H H7 1 0.6632 0.0233 0.5978 1\n H H8 1 0.2758 0.2849 0.9570 1\n H H9 1 0.7151 0.7242 0.0430 1\n O O10 1 0.2113 0.2139 0.9451 1\n O O11 1 0.7861 0.7887 0.0549 1\n O O12 1 0.1967 0.2011 0.6505 1\n O O13 1 0.7989 0.8033 0.3495 1\n O O14 1 0.1334 0.2227 0.3639 1\n O O15 1 0.7773 0.8666 0.6361 1\n O O16 1 0.1400 0.1475 0.1265 1\n O O17 1 0.8525 0.8600 0.8735 1\n O O18 1 0.2886 0.2937 0.8561 1\n O O19 1 0.7063 0.7114 0.1439 1\n O O20 1 0.2626 0.2749 0.5517 1\n O O21 1 0.7251 0.7374 0.4483 1\n O O22 1 0.2500 0.2520 0.2609 1\n O O23 1 0.7480 0.7500 0.7391 1\n", + "output": "data_image0\n_chemical_formula_structural Ti6H4O13\n_chemical_formula_sum \"Ti6 H4 O13\"\n_cell_length_a 18.7308\n_cell_length_b 18.7308\n_cell_length_c 9.5428\n_cell_angle_alpha 81.2889\n_cell_angle_beta 81.2889\n_cell_angle_gamma 11.6834\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.2353 0.2345 0.7691 1.0000\n Ti Ti2 1.0000 0.7655 0.7647 0.2309 1.0000\n Ti Ti3 1.0000 0.2173 0.2204 0.4674 1.0000\n Ti Ti4 1.0000 0.7796 0.7827 0.5326 1.0000\n Ti Ti5 1.0000 0.1848 0.1883 0.1429 1.0000\n Ti Ti6 1.0000 0.8117 0.8152 0.8571 1.0000\n H H1 1.0000 0.9767 0.3368 0.4022 1.0000\n H H2 1.0000 0.6632 0.0233 0.5978 1.0000\n H H3 1.0000 0.2758 0.2849 0.9570 1.0000\n H H4 1.0000 0.7151 0.7242 0.0430 1.0000\n O O1 1.0000 0.2113 0.2139 0.9451 1.0000\n O O2 1.0000 0.7861 0.7887 0.0549 1.0000\n O O3 1.0000 0.7989 0.8033 0.3495 1.0000\n O O4 1.0000 0.1334 0.2227 0.3639 1.0000\n O O5 1.0000 0.7773 0.8666 0.6361 1.0000\n O O6 1.0000 0.1400 0.1475 0.1265 1.0000\n O O7 1.0000 0.8525 0.8600 0.8735 1.0000\n O O8 1.0000 0.2886 0.2937 0.8561 1.0000\n O O9 1.0000 0.7063 0.7114 0.1439 1.0000\n O O10 1.0000 0.2626 0.2749 0.5517 1.0000\n O O11 1.0000 0.7251 0.7374 0.4483 1.0000\n O O12 1.0000 0.2500 0.2520 0.2609 1.0000\n O O13 1.0000 0.7480 0.7500 0.7391 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_In3Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0471\n_cell_length_b 7.0471\n_cell_length_c 7.2687\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In3Ir\n_chemical_formula_sum 'In12 Ir4'\n_cell_volume 360.9804\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.8502 0.8502 0.2570 1\n In In1 1 0.6498 0.3502 0.7570 1\n In In2 1 0.6498 0.3502 0.2430 1\n In In3 1 0.5000 1.0000 0.0000 1\n In In4 1 0.3502 0.6498 0.2430 1\n In In5 1 0.3502 0.6498 0.7570 1\n In In6 1 -0.0000 0.5000 -0.0000 1\n In In7 1 0.1498 0.1498 0.2570 1\n In In8 1 0.1498 0.1498 0.7430 1\n In In9 1 0.5000 1.0000 0.5000 1\n In In10 1 0.8502 0.8502 0.7430 1\n In In11 1 -0.0000 0.5000 0.5000 1\n Ir Ir12 1 0.6578 0.6578 -0.0000 1\n Ir Ir13 1 0.1578 0.8422 0.5000 1\n Ir Ir14 1 0.8422 0.1578 0.5000 1\n Ir Ir15 1 0.3422 0.3422 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural In11Ir4\n_chemical_formula_sum \"In11 Ir4\"\n_cell_length_a 7.0471\n_cell_length_b 7.0471\n_cell_length_c 7.2687\n_cell_angle_alpha 90.0001\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.8502 0.8502 0.2570 1.0000\n In In2 1.0000 0.6498 0.3502 0.7570 1.0000\n In In3 1.0000 0.6498 0.3502 0.2430 1.0000\n In In4 1.0000 0.5000 1.0000 1e-06 1.0000\n In In5 1.0000 0.3502 0.6498 0.2430 1.0000\n In In6 1.0000 0.3502 0.6498 0.7570 1.0000\n In In7 1.0000 0.0000 0.5000 0.0000 1.0000\n In In8 1.0000 0.1498 0.1498 0.2570 1.0000\n In In9 1.0000 0.5000 1.0000 0.5000 1.0000\n In In10 1.0000 0.8502 0.8502 0.7430 1.0000\n In In11 1.0000 0.0000 0.5000 0.5000 1.0000\n Ir Ir1 1.0000 0.6578 0.6578 0.0000 1.0000\n Ir Ir2 1.0000 0.1578 0.8422 0.5000 1.0000\n Ir Ir3 1.0000 0.8422 0.1578 0.5000 1.0000\n Ir Ir4 1.0000 0.3422 0.3422 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9162\n_cell_length_b 7.9162\n_cell_length_c 5.5922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi8 O12'\n_cell_volume 350.4452\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.2493 0.4926 0.2490 1\n Bi Bi1 1 0.5074 0.2493 0.7510 1\n Bi Bi2 1 0.7507 0.5074 0.2490 1\n Bi Bi3 1 0.7493 0.0074 0.2490 1\n Bi Bi4 1 0.2507 0.9926 0.2490 1\n Bi Bi5 1 0.0074 0.2507 0.7510 1\n Bi Bi6 1 0.9926 0.7493 0.7510 1\n Bi Bi7 1 0.4926 0.7507 0.7510 1\n O O8 1 0.2515 0.7515 0.0000 1\n O O9 1 0.2447 0.2553 0.5000 1\n O O10 1 0.7485 0.2485 0.0000 1\n O O11 1 0.5000 0.0000 0.0000 1\n O O12 1 0.7553 0.7447 0.5000 1\n O O13 1 0.2485 0.2515 0.0000 1\n O O14 1 0.0000 0.0000 0.5000 1\n O O15 1 0.7447 0.2447 0.5000 1\n O O16 1 0.2553 0.7553 0.5000 1\n O O17 1 0.7515 0.7485 0.0000 1\n O O18 1 0.0000 0.5000 0.0000 1\n O O19 1 0.5000 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural Bi7O12\n_chemical_formula_sum \"Bi7 O12\"\n_cell_length_a 7.9162\n_cell_length_b 7.9162\n_cell_length_c 5.5922\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.2493 0.4926 0.2490 1.0000\n Bi Bi2 1.0000 0.5074 0.2493 0.7510 1.0000\n Bi Bi3 1.0000 0.7507 0.5074 0.2490 1.0000\n Bi Bi4 1.0000 0.7493 0.0074 0.2490 1.0000\n Bi Bi5 1.0000 0.2507 0.9926 0.2490 1.0000\n Bi Bi6 1.0000 0.0074 0.2507 0.7510 1.0000\n Bi Bi7 1.0000 0.9926 0.7493 0.7510 1.0000\n O O1 1.0000 0.2515 0.7515 0.0000 1.0000\n O O2 1.0000 0.2447 0.2553 0.5000 1.0000\n O O3 1.0000 0.7485 0.2485 0.0000 1.0000\n O O4 1.0000 0.5000 0.0000 0.0000 1.0000\n O O5 1.0000 0.7553 0.7447 0.5000 1.0000\n O O6 1.0000 0.2485 0.2515 0.0000 1.0000\n O O7 1.0000 0.0000 0.0000 0.5000 1.0000\n O O8 1.0000 0.7447 0.2447 0.5000 1.0000\n O O9 1.0000 0.2553 0.7553 0.5000 1.0000\n O O10 1.0000 0.7515 0.7485 0.0000 1.0000\n O O11 1.0000 0.0000 0.5000 0.0000 1.0000\n O O12 1.0000 0.5000 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_C2SeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9150\n_cell_length_b 8.3396\n_cell_length_c 13.7706\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C2SeN2\n_chemical_formula_sum 'C16 Se8 N16'\n_cell_volume 794.1324\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.7272 0.6930 0.3629 1\n C C1 1 0.4087 0.1074 0.8882 1\n C C2 1 0.2272 0.3070 0.1371 1\n C C3 1 0.2728 0.3070 0.6371 1\n C C4 1 0.7272 0.1930 0.1371 1\n C C5 1 0.5913 0.3926 0.3882 1\n C C6 1 0.9087 0.3926 0.8882 1\n C C7 1 0.0913 0.6074 0.1118 1\n C C8 1 0.4087 0.6074 0.6118 1\n C C9 1 0.0913 0.1074 0.3882 1\n C C10 1 0.9087 0.8926 0.6118 1\n C C11 1 0.7728 0.1930 0.6371 1\n C C12 1 0.2272 0.8070 0.3629 1\n C C13 1 0.5913 0.8926 0.1118 1\n C C14 1 0.7728 0.6930 0.8629 1\n C C15 1 0.2728 0.8070 0.8629 1\n Se Se16 1 0.3347 0.5129 0.1276 1\n Se Se17 1 0.6653 0.4872 0.8724 1\n Se Se18 1 0.1653 0.0129 0.8724 1\n Se Se19 1 0.3347 0.0129 0.3724 1\n Se Se20 1 0.6653 0.9871 0.6276 1\n Se Se21 1 0.8347 0.9871 0.1276 1\n Se Se22 1 0.1653 0.5129 0.6276 1\n Se Se23 1 0.8347 0.4872 0.3724 1\n N N24 1 0.1643 0.1772 0.1399 1\n N N25 1 0.3357 0.1772 0.6399 1\n N N26 1 0.1643 0.6772 0.3601 1\n N N27 1 0.8357 0.8228 0.8601 1\n N N28 1 0.9473 0.1784 0.4003 1\n N N29 1 0.0527 0.8216 0.5997 1\n N N30 1 0.5527 0.1784 0.9003 1\n N N31 1 0.8357 0.3228 0.6399 1\n N N32 1 0.5527 0.6784 0.5997 1\n N N33 1 0.6643 0.8228 0.3601 1\n N N34 1 0.0527 0.3216 0.9003 1\n N N35 1 0.4473 0.8216 0.0997 1\n N N36 1 0.6643 0.3228 0.1399 1\n N N37 1 0.3357 0.6772 0.8601 1\n N N38 1 0.4473 0.3216 0.4003 1\n N N39 1 0.9473 0.6784 0.0997 1\n", + "output": "data_image0\n_chemical_formula_structural C16Se8N15\n_chemical_formula_sum \"C16 Se8 N15\"\n_cell_length_a 6.9150\n_cell_length_b 8.3396\n_cell_length_c 13.7706\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1.0000 0.7272 0.6930 0.3629 1.0000\n C C2 1.0000 0.4087 0.1074 0.8882 1.0000\n C C3 1.0000 0.2272 0.3070 0.1371 1.0000\n C C4 1.0000 0.2728 0.3070 0.6371 1.0000\n C C5 1.0000 0.7272 0.1930 0.1371 1.0000\n C C6 1.0000 0.5913 0.3926 0.3882 1.0000\n C C7 1.0000 0.9087 0.3926 0.8882 1.0000\n C C8 1.0000 0.0913 0.6074 0.1118 1.0000\n C C9 1.0000 0.4087 0.6074 0.6118 1.0000\n C C10 1.0000 0.0913 0.1074 0.3882 1.0000\n C C11 1.0000 0.9087 0.8926 0.6118 1.0000\n C C12 1.0000 0.7728 0.1930 0.6371 1.0000\n C C13 1.0000 0.2272 0.8070 0.3629 1.0000\n C C14 1.0000 0.5913 0.8926 0.1118 1.0000\n C C15 1.0000 0.7728 0.6930 0.8629 1.0000\n C C16 1.0000 0.2728 0.8070 0.8629 1.0000\n Se Se1 1.0000 0.3347 0.5128 0.1276 1.0000\n Se Se2 1.0000 0.6653 0.4871 0.8724 1.0000\n Se Se3 1.0000 0.1653 0.0128 0.8724 1.0000\n Se Se4 1.0000 0.3347 0.0128 0.3724 1.0000\n Se Se5 1.0000 0.6653 0.9871 0.6276 1.0000\n Se Se6 1.0000 0.8347 0.9871 0.1276 1.0000\n Se Se7 1.0000 0.1653 0.5128 0.6276 1.0000\n Se Se8 1.0000 0.8347 0.4871 0.3724 1.0000\n N N1 1.0000 0.1643 0.1772 0.1399 1.0000\n N N2 1.0000 0.1643 0.6772 0.3601 1.0000\n N N3 1.0000 0.8357 0.8228 0.8601 1.0000\n N N4 1.0000 0.9473 0.1784 0.4003 1.0000\n N N5 1.0000 0.0527 0.8216 0.5997 1.0000\n N N6 1.0000 0.5527 0.1784 0.9003 1.0000\n N N7 1.0000 0.8357 0.3228 0.6399 1.0000\n N N8 1.0000 0.5527 0.6784 0.5997 1.0000\n N N9 1.0000 0.6643 0.8228 0.3601 1.0000\n N N10 1.0000 0.0527 0.3216 0.9003 1.0000\n N N11 1.0000 0.4473 0.8216 0.0997 1.0000\n N N12 1.0000 0.6643 0.3228 0.1399 1.0000\n N N13 1.0000 0.3357 0.6772 0.8601 1.0000\n N N14 1.0000 0.4473 0.3216 0.4003 1.0000\n N N15 1.0000 0.9473 0.6784 0.0997 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Lu6CuTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9443\n_cell_length_b 11.3165\n_cell_length_c 21.1447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu6CuTe2\n_chemical_formula_sum 'Lu24 Cu4 Te8'\n_cell_volume 943.8160\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.7500 0.9400 0.6414 1\n Lu Lu1 1 0.2500 0.3803 0.4757 1\n Lu Lu2 1 0.2500 0.1197 0.9757 1\n Lu Lu3 1 0.2500 0.3094 0.1086 1\n Lu Lu4 1 0.7500 0.2369 0.2319 1\n Lu Lu5 1 0.2500 0.7631 0.7681 1\n Lu Lu6 1 0.7500 0.6906 0.8914 1\n Lu Lu7 1 0.2500 0.0297 0.1545 1\n Lu Lu8 1 0.7500 0.1123 0.4937 1\n Lu Lu9 1 0.2500 0.4703 0.6545 1\n Lu Lu10 1 0.7500 0.8803 0.0243 1\n Lu Lu11 1 0.7500 0.5600 0.1414 1\n Lu Lu12 1 0.7500 0.8094 0.3914 1\n Lu Lu13 1 0.7500 0.6197 0.5243 1\n Lu Lu14 1 0.2500 0.4400 0.8586 1\n Lu Lu15 1 0.2500 0.0600 0.3586 1\n Lu Lu16 1 0.2500 0.1906 0.6086 1\n Lu Lu17 1 0.2500 0.7369 0.2681 1\n Lu Lu18 1 0.7500 0.3877 0.9937 1\n Lu Lu19 1 0.7500 0.5297 0.3455 1\n Lu Lu20 1 0.2500 0.6123 0.0063 1\n Lu Lu21 1 0.7500 0.2631 0.7319 1\n Lu Lu22 1 0.7500 0.9703 0.8455 1\n Lu Lu23 1 0.2500 0.8877 0.5063 1\n Cu Cu24 1 0.7500 0.1362 0.0767 1\n Cu Cu25 1 0.2500 0.6362 0.4233 1\n Cu Cu26 1 0.2500 0.8638 0.9233 1\n Cu Cu27 1 0.7500 0.3638 0.5767 1\n Te Te28 1 0.2500 0.7331 0.6258 1\n Te Te29 1 0.7500 0.2669 0.3742 1\n Te Te30 1 0.2500 0.0459 0.7387 1\n Te Te31 1 0.2500 0.4541 0.2387 1\n Te Te32 1 0.7500 0.2331 0.8742 1\n Te Te33 1 0.7500 0.5459 0.7613 1\n Te Te34 1 0.2500 0.7669 0.1258 1\n Te Te35 1 0.7500 0.9541 0.2613 1\n", + "output": "data_image0\n_chemical_formula_structural Lu23Cu4Te8\n_chemical_formula_sum \"Lu23 Cu4 Te8\"\n_cell_length_a 3.9443\n_cell_length_b 11.3165\n_cell_length_c 21.1447\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1.0000 0.7500 0.9400 0.6414 1.0000\n Lu Lu2 1.0000 0.2500 0.3803 0.4757 1.0000\n Lu Lu3 1.0000 0.2500 0.1197 0.9757 1.0000\n Lu Lu4 1.0000 0.2500 0.3094 0.1086 1.0000\n Lu Lu5 1.0000 0.7500 0.2369 0.2319 1.0000\n Lu Lu6 1.0000 0.2500 0.7631 0.7681 1.0000\n Lu Lu7 1.0000 0.7500 0.6906 0.8914 1.0000\n Lu Lu8 1.0000 0.2500 0.0297 0.1545 1.0000\n Lu Lu9 1.0000 0.7500 0.1123 0.4937 1.0000\n Lu Lu10 1.0000 0.2500 0.4703 0.6545 1.0000\n Lu Lu11 1.0000 0.7500 0.8803 0.0243 1.0000\n Lu Lu12 1.0000 0.7500 0.5600 0.1414 1.0000\n Lu Lu13 1.0000 0.7500 0.8094 0.3914 1.0000\n Lu Lu14 1.0000 0.7500 0.6197 0.5243 1.0000\n Lu Lu15 1.0000 0.2500 0.4400 0.8586 1.0000\n Lu Lu16 1.0000 0.2500 0.0600 0.3586 1.0000\n Lu Lu17 1.0000 0.2500 0.1906 0.6086 1.0000\n Lu Lu18 1.0000 0.2500 0.7369 0.2681 1.0000\n Lu Lu19 1.0000 0.7500 0.3877 0.9937 1.0000\n Lu Lu20 1.0000 0.7500 0.5297 0.3455 1.0000\n Lu Lu21 1.0000 0.7500 0.2631 0.7319 1.0000\n Lu Lu22 1.0000 0.7500 0.9703 0.8455 1.0000\n Lu Lu23 1.0000 0.2500 0.8877 0.5063 1.0000\n Cu Cu1 1.0000 0.7500 0.1362 0.0767 1.0000\n Cu Cu2 1.0000 0.2500 0.6362 0.4233 1.0000\n Cu Cu3 1.0000 0.2500 0.8638 0.9233 1.0000\n Cu Cu4 1.0000 0.7500 0.3638 0.5767 1.0000\n Te Te1 1.0000 0.2500 0.7331 0.6258 1.0000\n Te Te2 1.0000 0.7500 0.2669 0.3742 1.0000\n Te Te3 1.0000 0.2500 0.0459 0.7387 1.0000\n Te Te4 1.0000 0.2500 0.4541 0.2387 1.0000\n Te Te5 1.0000 0.7500 0.2331 0.8742 1.0000\n Te Te6 1.0000 0.7500 0.5459 0.7613 1.0000\n Te Te7 1.0000 0.2500 0.7669 0.1258 1.0000\n Te Te8 1.0000 0.7500 0.9541 0.2613 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H3CSClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5321\n_cell_length_b 5.4101\n_cell_length_c 10.4419\n_cell_angle_alpha 58.8417\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3CSClO\n_chemical_formula_sum 'H12 C4 S4 Cl4 O4'\n_cell_volume 412.4601\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.2292 0.9956 0.5755 1\n H H1 1 0.2708 0.9956 0.0755 1\n H H2 1 0.7708 0.0044 0.4245 1\n H H3 1 0.7292 0.0044 0.9245 1\n H H4 1 0.0371 0.1634 0.5456 1\n H H5 1 0.4629 0.1634 0.0456 1\n H H6 1 0.9629 0.8366 0.4544 1\n H H7 1 0.5371 0.8366 0.9544 1\n H H8 1 0.2035 0.3182 0.5856 1\n H H9 1 0.2965 0.3182 0.0856 1\n H H10 1 0.7965 0.6818 0.4144 1\n H H11 1 0.7035 0.6818 0.9144 1\n C C12 1 0.1493 0.1169 0.6052 1\n C C13 1 0.3507 0.1169 0.1052 1\n C C14 1 0.8507 0.8831 0.3948 1\n C C15 1 0.6493 0.8831 0.8948 1\n S S16 1 0.1091 0.9057 0.8026 1\n S S17 1 0.3909 0.9057 0.3026 1\n S S18 1 0.8909 0.0943 0.1974 1\n S S19 1 0.6091 0.0943 0.6974 1\n Cl Cl20 1 0.0163 0.5373 0.7985 1\n Cl Cl21 1 0.4837 0.5373 0.2985 1\n Cl Cl22 1 0.9837 0.4627 0.2015 1\n Cl Cl23 1 0.5163 0.4627 0.7015 1\n O O24 1 0.2632 0.8235 0.8791 1\n O O25 1 0.2368 0.8235 0.3791 1\n O O26 1 0.7368 0.1765 0.1209 1\n O O27 1 0.7632 0.1765 0.6209 1\n", + "output": "data_image0\n_chemical_formula_structural H11C4S4Cl4O4\n_chemical_formula_sum \"H11 C4 S4 Cl4 O4\"\n_cell_length_a 8.5321\n_cell_length_b 5.4101\n_cell_length_c 10.4419\n_cell_angle_alpha 58.8417\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.2292 0.9956 0.5755 1.0000\n H H2 1.0000 0.2708 0.9956 0.0755 1.0000\n H H3 1.0000 0.7708 0.0044 0.4245 1.0000\n H H4 1.0000 0.7292 0.0044 0.9245 1.0000\n H H5 1.0000 0.0371 0.1634 0.5456 1.0000\n H H6 1.0000 0.9629 0.8366 0.4544 1.0000\n H H7 1.0000 0.5371 0.8366 0.9544 1.0000\n H H8 1.0000 0.2035 0.3182 0.5856 1.0000\n H H9 1.0000 0.2965 0.3182 0.0856 1.0000\n H H10 1.0000 0.7965 0.6818 0.4144 1.0000\n H H11 1.0000 0.7035 0.6818 0.9144 1.0000\n C C1 1.0000 0.1493 0.1169 0.6052 1.0000\n C C2 1.0000 0.3507 0.1169 0.1052 1.0000\n C C3 1.0000 0.8507 0.8831 0.3948 1.0000\n C C4 1.0000 0.6493 0.8831 0.8948 1.0000\n S S1 1.0000 0.1091 0.9057 0.8026 1.0000\n S S2 1.0000 0.3909 0.9057 0.3026 1.0000\n S S3 1.0000 0.8909 0.0943 0.1974 1.0000\n S S4 1.0000 0.6091 0.0943 0.6974 1.0000\n Cl Cl1 1.0000 0.0163 0.5373 0.7985 1.0000\n Cl Cl2 1.0000 0.4837 0.5373 0.2985 1.0000\n Cl Cl3 1.0000 0.9837 0.4627 0.2015 1.0000\n Cl Cl4 1.0000 0.5163 0.4627 0.7015 1.0000\n O O1 1.0000 0.2632 0.8235 0.8791 1.0000\n O O2 1.0000 0.2368 0.8235 0.3791 1.0000\n O O3 1.0000 0.7368 0.1765 0.1209 1.0000\n O O4 1.0000 0.7632 0.1765 0.6209 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TbGa2Co3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.9873\n_cell_length_b 8.9873\n_cell_length_c 3.8280\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa2Co3\n_chemical_formula_sum 'Tb3 Ga6 Co9'\n_cell_volume 267.7673\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.6667 0.3333 0.5000 1\n Tb Tb1 1 0.3333 0.6667 0.5000 1\n Tb Tb2 1 0.0000 0.0000 0.0000 1\n Ga Ga3 1 0.6841 0.6841 0.5000 1\n Ga Ga4 1 0.3159 0.0000 0.5000 1\n Ga Ga5 1 0.0000 0.3159 0.5000 1\n Ga Ga6 1 0.3159 0.3159 0.5000 1\n Ga Ga7 1 0.6841 0.0000 0.5000 1\n Ga Ga8 1 0.0000 0.6841 0.5000 1\n Co Co9 1 0.8167 0.1833 0.0000 1\n Co Co10 1 0.8167 0.6335 0.0000 1\n Co Co11 1 0.3665 0.1833 0.0000 1\n Co Co12 1 0.1833 0.8167 0.0000 1\n Co Co13 1 0.6335 0.8167 0.0000 1\n Co Co14 1 0.1833 0.3665 0.0000 1\n Co Co15 1 0.5000 0.5000 0.0000 1\n Co Co16 1 0.5000 0.0000 0.0000 1\n Co Co17 1 0.0000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Tb3Ga6Co8\n_chemical_formula_sum \"Tb3 Ga6 Co8\"\n_cell_length_a 8.9873\n_cell_length_b 8.9873\n_cell_length_c 3.8280\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1.0000 0.6667 0.3333 0.5000 1.0000\n Tb Tb2 1.0000 0.3333 0.6667 0.5000 1.0000\n Tb Tb3 1.0000 0.0000 0.0000 0.0000 1.0000\n Ga Ga1 1.0000 0.6841 0.6841 0.5000 1.0000\n Ga Ga2 1.0000 0.3159 0.0000 0.5000 1.0000\n Ga Ga3 1.0000 0.0000 0.3159 0.5000 1.0000\n Ga Ga4 1.0000 0.3159 0.3159 0.5000 1.0000\n Ga Ga5 1.0000 0.6841 0.0000 0.5000 1.0000\n Ga Ga6 1.0000 0.0000 0.6841 0.5000 1.0000\n Co Co1 1.0000 0.8167 0.1833 0.0000 1.0000\n Co Co2 1.0000 0.8167 0.6335 0.0000 1.0000\n Co Co3 1.0000 0.3665 0.1833 0.0000 1.0000\n Co Co4 1.0000 0.1833 0.8167 0.0000 1.0000\n Co Co5 1.0000 0.6335 0.8167 0.0000 1.0000\n Co Co6 1.0000 0.1833 0.3665 0.0000 1.0000\n Co Co7 1.0000 0.5000 0.5000 0.0000 1.0000\n Co Co8 1.0000 0.5000 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_In2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2007\n_cell_length_b 5.8613\n_cell_length_c 12.9481\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2O3\n_chemical_formula_sum 'In8 O12'\n_cell_volume 242.9085\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.7500 0.2344 0.5483 1\n In In1 1 0.7500 0.7344 0.9517 1\n In In2 1 0.7500 0.3262 0.3050 1\n In In3 1 0.2500 0.1738 0.8050 1\n In In4 1 0.2500 0.7656 0.4517 1\n In In5 1 0.2500 0.2656 0.0483 1\n In In6 1 0.2500 0.6738 0.6950 1\n In In7 1 0.7500 0.8262 0.1950 1\n O O8 1 0.7500 0.4792 0.0992 1\n O O9 1 0.7500 0.6202 0.5674 1\n O O10 1 0.7500 0.3503 0.7216 1\n O O11 1 0.2500 0.8798 0.0674 1\n O O12 1 0.7500 0.8503 0.7784 1\n O O13 1 0.7500 0.9792 0.4008 1\n O O14 1 0.2500 0.6497 0.2784 1\n O O15 1 0.2500 0.3798 0.4326 1\n O O16 1 0.2500 0.1497 0.2216 1\n O O17 1 0.2500 0.5208 0.9008 1\n O O18 1 0.2500 0.0208 0.5992 1\n O O19 1 0.7500 0.1202 0.9326 1\n", + "output": "data_image0\n_chemical_formula_structural In8O11\n_chemical_formula_sum \"In8 O11\"\n_cell_length_a 3.2007\n_cell_length_b 5.8613\n_cell_length_c 12.9481\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.7500 0.2344 0.5483 1.0000\n In In2 1.0000 0.7500 0.7344 0.9517 1.0000\n In In3 1.0000 0.7500 0.3262 0.3050 1.0000\n In In4 1.0000 0.2500 0.1738 0.8050 1.0000\n In In5 1.0000 0.2500 0.7656 0.4517 1.0000\n In In6 1.0000 0.2500 0.2656 0.0483 1.0000\n In In7 1.0000 0.2500 0.6738 0.6950 1.0000\n In In8 1.0000 0.7500 0.8262 0.1950 1.0000\n O O1 1.0000 0.7500 0.6202 0.5674 1.0000\n O O2 1.0000 0.7500 0.3503 0.7216 1.0000\n O O3 1.0000 0.2500 0.8798 0.0674 1.0000\n O O4 1.0000 0.7500 0.8503 0.7784 1.0000\n O O5 1.0000 0.7500 0.9792 0.4008 1.0000\n O O6 1.0000 0.2500 0.6497 0.2784 1.0000\n O O7 1.0000 0.2500 0.3798 0.4326 1.0000\n O O8 1.0000 0.2500 0.1497 0.2216 1.0000\n O O9 1.0000 0.2500 0.5208 0.9008 1.0000\n O O10 1.0000 0.2500 0.0208 0.5992 1.0000\n O O11 1.0000 0.7500 0.1202 0.9326 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KFe(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5344\n_cell_length_b 8.2691\n_cell_length_c 13.1826\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KFe(SeO3)2\n_chemical_formula_sum 'K4 Fe4 Se8 O24'\n_cell_volume 603.2960\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2500 0.5065 0.3737 1\n K K1 1 0.2500 0.9935 0.8737 1\n K K2 1 0.7500 0.4935 0.6263 1\n K K3 1 0.7500 0.0065 0.1263 1\n Fe Fe4 1 0.2500 0.8025 0.6023 1\n Fe Fe5 1 0.7500 0.3025 0.8977 1\n Fe Fe6 1 0.2500 0.6975 0.1023 1\n Fe Fe7 1 0.7500 0.1975 0.3977 1\n Se Se8 1 0.7500 0.0110 0.7030 1\n Se Se9 1 0.2500 0.9890 0.2970 1\n Se Se10 1 0.2500 0.5110 0.7970 1\n Se Se11 1 0.7500 0.7935 0.4385 1\n Se Se12 1 0.7500 0.7065 0.9385 1\n Se Se13 1 0.2500 0.2065 0.5615 1\n Se Se14 1 0.7500 0.4890 0.2030 1\n Se Se15 1 0.2500 0.2935 0.0615 1\n O O16 1 0.5067 0.6206 0.2060 1\n O O17 1 0.0067 0.3794 0.7940 1\n O O18 1 0.2500 0.0073 0.5227 1\n O O19 1 0.4930 0.2123 0.9958 1\n O O20 1 0.2500 0.5733 0.6707 1\n O O21 1 0.0070 0.2123 0.9958 1\n O O22 1 0.9933 0.8794 0.7060 1\n O O23 1 0.2500 0.4927 0.0227 1\n O O24 1 0.9933 0.6206 0.2060 1\n O O25 1 0.5070 0.7877 0.0042 1\n O O26 1 0.7500 0.5073 0.9773 1\n O O27 1 0.9930 0.7123 0.5042 1\n O O28 1 0.0067 0.1206 0.2940 1\n O O29 1 0.2500 0.9267 0.1707 1\n O O30 1 0.5067 0.8794 0.7060 1\n O O31 1 0.4933 0.3794 0.7940 1\n O O32 1 0.9930 0.7877 0.0042 1\n O O33 1 0.4933 0.1206 0.2940 1\n O O34 1 0.5070 0.7123 0.5042 1\n O O35 1 0.7500 0.9927 0.4773 1\n O O36 1 0.0070 0.2877 0.4958 1\n O O37 1 0.4930 0.2877 0.4958 1\n O O38 1 0.7500 0.4267 0.3293 1\n O O39 1 0.7500 0.0733 0.8293 1\n", + "output": "data_image0\n_chemical_formula_structural K4Fe4Se8O23\n_chemical_formula_sum \"K4 Fe4 Se8 O23\"\n_cell_length_a 5.5344\n_cell_length_b 8.2691\n_cell_length_c 13.1826\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2500 0.5065 0.3737 1.0000\n K K2 1.0000 0.2500 0.9935 0.8737 1.0000\n K K3 1.0000 0.7500 0.4935 0.6263 1.0000\n K K4 1.0000 0.7500 0.0065 0.1263 1.0000\n Fe Fe1 1.0000 0.2500 0.8025 0.6023 1.0000\n Fe Fe2 1.0000 0.7500 0.3025 0.8977 1.0000\n Fe Fe3 1.0000 0.2500 0.6975 0.1023 1.0000\n Fe Fe4 1.0000 0.7500 0.1975 0.3977 1.0000\n Se Se1 1.0000 0.7500 0.0110 0.7030 1.0000\n Se Se2 1.0000 0.2500 0.9890 0.2970 1.0000\n Se Se3 1.0000 0.2500 0.5110 0.7970 1.0000\n Se Se4 1.0000 0.7500 0.7935 0.4385 1.0000\n Se Se5 1.0000 0.7500 0.7065 0.9385 1.0000\n Se Se6 1.0000 0.2500 0.2065 0.5615 1.0000\n Se Se7 1.0000 0.7500 0.4890 0.2030 1.0000\n Se Se8 1.0000 0.2500 0.2935 0.0615 1.0000\n O O1 1.0000 0.5067 0.6206 0.2060 1.0000\n O O2 1.0000 0.0067 0.3794 0.7940 1.0000\n O O3 1.0000 0.2500 0.0073 0.5227 1.0000\n O O4 1.0000 0.4930 0.2123 0.9958 1.0000\n O O5 1.0000 0.2500 0.5733 0.6707 1.0000\n O O6 1.0000 0.0070 0.2123 0.9958 1.0000\n O O7 1.0000 0.9933 0.8794 0.7060 1.0000\n O O8 1.0000 0.2500 0.4927 0.0227 1.0000\n O O9 1.0000 0.9933 0.6206 0.2060 1.0000\n O O10 1.0000 0.5070 0.7877 0.0042 1.0000\n O O11 1.0000 0.9930 0.7123 0.5042 1.0000\n O O12 1.0000 0.0067 0.1206 0.2940 1.0000\n O O13 1.0000 0.2500 0.9267 0.1707 1.0000\n O O14 1.0000 0.5067 0.8794 0.7060 1.0000\n O O15 1.0000 0.4933 0.3794 0.7940 1.0000\n O O16 1.0000 0.9930 0.7877 0.0042 1.0000\n O O17 1.0000 0.4933 0.1206 0.2940 1.0000\n O O18 1.0000 0.5070 0.7123 0.5042 1.0000\n O O19 1.0000 0.7500 0.9927 0.4773 1.0000\n O O20 1.0000 0.0070 0.2877 0.4958 1.0000\n O O21 1.0000 0.4930 0.2877 0.4958 1.0000\n O O22 1.0000 0.7500 0.4267 0.3293 1.0000\n O O23 1.0000 0.7500 0.0733 0.8293 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2ErNbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0253\n_cell_length_b 6.0253\n_cell_length_c 6.0253\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ErNbO6\n_chemical_formula_sum 'Ba2 Er1 Nb1 O6'\n_cell_volume 154.6732\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.2500 0.2500 1\n Ba Ba1 1 0.7500 0.7500 0.7500 1\n Er Er2 1 0.0000 0.0000 0.0000 1\n Nb Nb3 1 0.5000 0.5000 0.5000 1\n O O4 1 0.7380 0.7380 0.2620 1\n O O5 1 0.7380 0.2620 0.7380 1\n O O6 1 0.2620 0.7380 0.2620 1\n O O7 1 0.7380 0.2620 0.2620 1\n O O8 1 0.2620 0.2620 0.7380 1\n O O9 1 0.2620 0.7380 0.7380 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2ErNbO5\n_chemical_formula_sum \"Ba2 Er1 Nb1 O5\"\n_cell_length_a 6.0253\n_cell_length_b 6.0253\n_cell_length_c 6.0253\n_cell_angle_alpha 60.0000\n_cell_angle_beta 60.0000\n_cell_angle_gamma 60.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.2500 0.2500 1.0000\n Ba Ba2 1.0000 0.7500 0.7500 0.7500 1.0000\n Er Er1 1.0000 0.0000 0.0000 0.0000 1.0000\n Nb Nb1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7380 0.7380 0.2620 1.0000\n O O2 1.0000 0.7380 0.2620 0.7380 1.0000\n O O3 1.0000 0.7380 0.2620 0.2620 1.0000\n O O4 1.0000 0.2620 0.2620 0.7380 1.0000\n O O5 1.0000 0.2620 0.7380 0.7380 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 58 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaCa2TiSi2O8F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8036\n_cell_length_b 7.6319\n_cell_length_c 19.4443\n_cell_angle_alpha 101.2964\n_cell_angle_beta 90.3223\n_cell_angle_gamma 89.9514\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCa2TiSi2O8F\n_chemical_formula_sum 'Na4 Ca8 Ti4 Si8 O32 F4'\n_cell_volume 844.5380\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7370 0.9958 0.5081 1\n Na Na1 1 0.0206 0.0049 0.0035 1\n Na Na2 1 0.0203 0.4987 0.0034 1\n Na Na3 1 0.7332 0.5196 0.5090 1\n Ca Ca4 1 0.9092 0.3345 0.6694 1\n Ca Ca5 1 0.5382 0.6593 0.3261 1\n Ca Ca6 1 0.2174 0.6631 0.8236 1\n Ca Ca7 1 0.5302 0.1604 0.3229 1\n Ca Ca8 1 0.8082 0.8354 0.1771 1\n Ca Ca9 1 0.2251 0.1574 0.8223 1\n Ca Ca10 1 0.8209 0.3398 0.1769 1\n Ca Ca11 1 0.9430 0.8360 0.6738 1\n Ti Ti12 1 0.2579 0.2625 0.5165 1\n Ti Ti13 1 0.4636 0.2622 0.0256 1\n Ti Ti14 1 0.5956 0.7356 0.9718 1\n Ti Ti15 1 0.1812 0.7337 0.4743 1\n Si Si16 1 0.7132 0.9433 0.8476 1\n Si Si17 1 0.4221 0.1001 0.6478 1\n Si Si18 1 0.3113 0.0579 0.1532 1\n Si Si19 1 0.3129 0.5947 0.1518 1\n Si Si20 1 0.0435 0.9363 0.3471 1\n Si Si21 1 0.0440 0.4029 0.3495 1\n Si Si22 1 0.4255 0.5495 0.6490 1\n Si Si23 1 0.7136 0.4049 0.8444 1\n O O24 1 0.2965 0.7228 0.9502 1\n O O25 1 0.2900 0.9041 0.3114 1\n O O26 1 0.3357 0.4815 0.0726 1\n O O27 1 0.3227 0.2211 0.9422 1\n O O28 1 0.3280 0.0964 0.0745 1\n O O29 1 0.7639 0.2737 0.0472 1\n O O30 1 0.6858 0.6082 0.6659 1\n O O31 1 0.9382 0.4006 0.7958 1\n O O32 1 0.4813 0.7253 0.4535 1\n O O33 1 0.3883 0.4804 0.5653 1\n O O34 1 0.3902 0.0923 0.5646 1\n O O35 1 0.6801 0.0543 0.6661 1\n O O36 1 0.9486 0.8968 0.8049 1\n O O37 1 0.0313 0.5146 0.4296 1\n O O38 1 0.1966 0.0850 0.6932 1\n O O39 1 0.7328 0.9115 0.9272 1\n O O40 1 0.5442 0.1001 0.1980 1\n O O41 1 0.7515 0.5278 0.9212 1\n O O42 1 0.4650 0.9083 0.8127 1\n O O43 1 0.2894 0.4036 0.3136 1\n O O44 1 0.0564 0.0905 0.1833 1\n O O45 1 0.9596 0.2735 0.5453 1\n O O46 1 0.2019 0.6114 0.6949 1\n O O47 1 0.0554 0.5893 0.1793 1\n O O48 1 0.4036 0.2179 0.4355 1\n O O49 1 0.0284 0.8989 0.4262 1\n O O50 1 0.8081 0.4096 0.3061 1\n O O51 1 0.0576 0.7817 0.5586 1\n O O52 1 0.5415 0.5965 0.1985 1\n O O53 1 0.4586 0.4040 0.8141 1\n O O54 1 0.8065 0.8890 0.3042 1\n O O55 1 0.7290 0.7745 0.0561 1\n F F56 1 0.3149 0.8170 0.1322 1\n F F57 1 0.9983 0.1782 0.3665 1\n F F58 1 0.7480 0.1865 0.8666 1\n F F59 1 0.4569 0.3375 0.6745 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Ca8Ti4Si8O32F3\n_chemical_formula_sum \"Na4 Ca8 Ti4 Si8 O32 F3\"\n_cell_length_a 5.8036\n_cell_length_b 7.6319\n_cell_length_c 19.4443\n_cell_angle_alpha 101.2964\n_cell_angle_beta 90.3223\n_cell_angle_gamma 89.9514\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7370 0.9958 0.5081 1.0000\n Na Na2 1.0000 0.0206 0.0049 0.0035 1.0000\n Na Na3 1.0000 0.0203 0.4987 0.0034 1.0000\n Na Na4 1.0000 0.7332 0.5196 0.5090 1.0000\n Ca Ca1 1.0000 0.9092 0.3345 0.6694 1.0000\n Ca Ca2 1.0000 0.5382 0.6593 0.3261 1.0000\n Ca Ca3 1.0000 0.2174 0.6631 0.8236 1.0000\n Ca Ca4 1.0000 0.5302 0.1604 0.3229 1.0000\n Ca Ca5 1.0000 0.8082 0.8354 0.1771 1.0000\n Ca Ca6 1.0000 0.2251 0.1574 0.8223 1.0000\n Ca Ca7 1.0000 0.8209 0.3398 0.1769 1.0000\n Ca Ca8 1.0000 0.9430 0.8360 0.6738 1.0000\n Ti Ti1 1.0000 0.2579 0.2625 0.5165 1.0000\n Ti Ti2 1.0000 0.4636 0.2622 0.0256 1.0000\n Ti Ti3 1.0000 0.5956 0.7355 0.9718 1.0000\n Ti Ti4 1.0000 0.1812 0.7337 0.4743 1.0000\n Si Si1 1.0000 0.7132 0.9433 0.8476 1.0000\n Si Si2 1.0000 0.4221 0.1001 0.6478 1.0000\n Si Si3 1.0000 0.3113 0.0579 0.1532 1.0000\n Si Si4 1.0000 0.3129 0.5947 0.1518 1.0000\n Si Si5 1.0000 0.0435 0.9363 0.3471 1.0000\n Si Si6 1.0000 0.0440 0.4029 0.3495 1.0000\n Si Si7 1.0000 0.4255 0.5495 0.6490 1.0000\n Si Si8 1.0000 0.7136 0.4049 0.8444 1.0000\n O O1 1.0000 0.2965 0.7228 0.9502 1.0000\n O O2 1.0000 0.2900 0.9041 0.3114 1.0000\n O O3 1.0000 0.3357 0.4815 0.0726 1.0000\n O O4 1.0000 0.3227 0.2211 0.9422 1.0000\n O O5 1.0000 0.3280 0.0964 0.0745 1.0000\n O O6 1.0000 0.7639 0.2737 0.0472 1.0000\n O O7 1.0000 0.6858 0.6082 0.6659 1.0000\n O O8 1.0000 0.9382 0.4006 0.7958 1.0000\n O O9 1.0000 0.4813 0.7253 0.4535 1.0000\n O O10 1.0000 0.3883 0.4804 0.5653 1.0000\n O O11 1.0000 0.3902 0.0923 0.5646 1.0000\n O O12 1.0000 0.6801 0.0543 0.6661 1.0000\n O O13 1.0000 0.9486 0.8968 0.8049 1.0000\n O O14 1.0000 0.0313 0.5146 0.4296 1.0000\n O O15 1.0000 0.1966 0.0850 0.6932 1.0000\n O O16 1.0000 0.7328 0.9115 0.9272 1.0000\n O O17 1.0000 0.5442 0.1001 0.1980 1.0000\n O O18 1.0000 0.7515 0.5278 0.9212 1.0000\n O O19 1.0000 0.4650 0.9083 0.8127 1.0000\n O O20 1.0000 0.2894 0.4036 0.3136 1.0000\n O O21 1.0000 0.0564 0.0905 0.1833 1.0000\n O O22 1.0000 0.9596 0.2735 0.5453 1.0000\n O O23 1.0000 0.2019 0.6114 0.6949 1.0000\n O O24 1.0000 0.0554 0.5893 0.1793 1.0000\n O O25 1.0000 0.4036 0.2179 0.4355 1.0000\n O O26 1.0000 0.0284 0.8989 0.4262 1.0000\n O O27 1.0000 0.8081 0.4096 0.3061 1.0000\n O O28 1.0000 0.0576 0.7817 0.5586 1.0000\n O O29 1.0000 0.5415 0.5965 0.1985 1.0000\n O O30 1.0000 0.4586 0.4040 0.8141 1.0000\n O O31 1.0000 0.8065 0.8890 0.3042 1.0000\n O O32 1.0000 0.7290 0.7745 0.0561 1.0000\n F F1 1.0000 0.3149 0.8170 0.1322 1.0000\n F F2 1.0000 0.9983 0.1782 0.3665 1.0000\n F F3 1.0000 0.4569 0.3375 0.6745 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 33 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KNd3Te8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9638\n_cell_length_b 9.0227\n_cell_length_c 14.2089\n_cell_angle_alpha 80.7034\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNd3Te8\n_chemical_formula_sum 'K4 Nd12 Te32'\n_cell_volume 1640.1591\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5921 0.7424 0.5348 1\n K K1 1 0.4079 0.2576 0.4652 1\n K K2 1 0.0921 0.7576 0.4652 1\n K K3 1 0.9079 0.2424 0.5348 1\n Nd Nd4 1 0.5841 0.4056 0.8516 1\n Nd Nd5 1 0.7509 0.0857 0.1539 1\n Nd Nd6 1 0.2509 0.4143 0.8461 1\n Nd Nd7 1 0.9159 0.9056 0.8516 1\n Nd Nd8 1 0.9152 0.4206 0.8499 1\n Nd Nd9 1 0.2491 0.9143 0.8461 1\n Nd Nd10 1 0.0848 0.5794 0.1501 1\n Nd Nd11 1 0.4159 0.5944 0.1484 1\n Nd Nd12 1 0.0841 0.0944 0.1484 1\n Nd Nd13 1 0.5848 0.9206 0.8499 1\n Nd Nd14 1 0.7491 0.5857 0.1539 1\n Nd Nd15 1 0.4152 0.0794 0.1501 1\n Te Te16 1 0.0965 0.2901 0.3288 1\n Te Te17 1 0.0854 0.6449 0.9144 1\n Te Te18 1 0.4200 0.6497 0.9129 1\n Te Te19 1 0.0800 0.1497 0.9129 1\n Te Te20 1 0.2454 0.8547 0.0819 1\n Te Te21 1 0.9035 0.7099 0.6712 1\n Te Te22 1 0.2546 0.3547 0.0819 1\n Te Te23 1 0.7505 0.9591 0.6732 1\n Te Te24 1 0.5800 0.3503 0.0871 1\n Te Te25 1 0.2245 0.2117 0.6617 1\n Te Te26 1 0.4146 0.1449 0.9144 1\n Te Te27 1 0.4206 0.4711 0.6688 1\n Te Te28 1 0.0794 0.9711 0.6688 1\n Te Te29 1 0.2755 0.7117 0.6617 1\n Te Te30 1 0.7495 0.4591 0.6732 1\n Te Te31 1 0.0805 0.4494 0.6681 1\n Te Te32 1 0.7755 0.7883 0.3383 1\n Te Te33 1 0.2505 0.5409 0.3268 1\n Te Te34 1 0.5965 0.2099 0.6712 1\n Te Te35 1 0.9195 0.5506 0.3319 1\n Te Te36 1 0.7454 0.6453 0.9181 1\n Te Te37 1 0.5794 0.5289 0.3312 1\n Te Te38 1 0.7245 0.2883 0.3383 1\n Te Te39 1 0.5854 0.8551 0.0856 1\n Te Te40 1 0.2495 0.0409 0.3268 1\n Te Te41 1 0.5805 0.0506 0.3319 1\n Te Te42 1 0.7546 0.1453 0.9181 1\n Te Te43 1 0.9206 0.0289 0.3312 1\n Te Te44 1 0.4195 0.9494 0.6681 1\n Te Te45 1 0.4035 0.7901 0.3288 1\n Te Te46 1 0.9200 0.8503 0.0871 1\n Te Te47 1 0.9146 0.3551 0.0856 1\n", + "output": "data_image0\n_chemical_formula_structural K4Nd12Te31\n_chemical_formula_sum \"K4 Nd12 Te31\"\n_cell_length_a 12.9638\n_cell_length_b 9.0227\n_cell_length_c 14.2089\n_cell_angle_alpha 80.7034\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5921 0.7424 0.5348 1.0000\n K K2 1.0000 0.4079 0.2576 0.4652 1.0000\n K K3 1.0000 0.0921 0.7576 0.4652 1.0000\n K K4 1.0000 0.9079 0.2424 0.5348 1.0000\n Nd Nd1 1.0000 0.5841 0.4056 0.8516 1.0000\n Nd Nd2 1.0000 0.7509 0.0857 0.1539 1.0000\n Nd Nd3 1.0000 0.2509 0.4143 0.8461 1.0000\n Nd Nd4 1.0000 0.9159 0.9056 0.8516 1.0000\n Nd Nd5 1.0000 0.9152 0.4206 0.8499 1.0000\n Nd Nd6 1.0000 0.2491 0.9143 0.8461 1.0000\n Nd Nd7 1.0000 0.0848 0.5794 0.1501 1.0000\n Nd Nd8 1.0000 0.4159 0.5944 0.1484 1.0000\n Nd Nd9 1.0000 0.0841 0.0944 0.1484 1.0000\n Nd Nd10 1.0000 0.5848 0.9206 0.8499 1.0000\n Nd Nd11 1.0000 0.7491 0.5857 0.1539 1.0000\n Nd Nd12 1.0000 0.4152 0.0794 0.1501 1.0000\n Te Te1 1.0000 0.0965 0.2901 0.3288 1.0000\n Te Te2 1.0000 0.0854 0.6449 0.9144 1.0000\n Te Te3 1.0000 0.4200 0.6497 0.9129 1.0000\n Te Te4 1.0000 0.0800 0.1497 0.9129 1.0000\n Te Te5 1.0000 0.2454 0.8547 0.0819 1.0000\n Te Te6 1.0000 0.9035 0.7099 0.6712 1.0000\n Te Te7 1.0000 0.2546 0.3547 0.0819 1.0000\n Te Te8 1.0000 0.7505 0.9591 0.6732 1.0000\n Te Te9 1.0000 0.5800 0.3503 0.0871 1.0000\n Te Te10 1.0000 0.2245 0.2117 0.6617 1.0000\n Te Te11 1.0000 0.4146 0.1449 0.9144 1.0000\n Te Te12 1.0000 0.4206 0.4711 0.6688 1.0000\n Te Te13 1.0000 0.0794 0.9711 0.6688 1.0000\n Te Te14 1.0000 0.2755 0.7117 0.6617 1.0000\n Te Te15 1.0000 0.7495 0.4591 0.6732 1.0000\n Te Te16 1.0000 0.0805 0.4494 0.6681 1.0000\n Te Te17 1.0000 0.7755 0.7883 0.3383 1.0000\n Te Te18 1.0000 0.5965 0.2099 0.6712 1.0000\n Te Te19 1.0000 0.9195 0.5506 0.3319 1.0000\n Te Te20 1.0000 0.7454 0.6453 0.9181 1.0000\n Te Te21 1.0000 0.5794 0.5289 0.3312 1.0000\n Te Te22 1.0000 0.7245 0.2883 0.3383 1.0000\n Te Te23 1.0000 0.5854 0.8551 0.0856 1.0000\n Te Te24 1.0000 0.2495 0.0409 0.3268 1.0000\n Te Te25 1.0000 0.5805 0.0506 0.3319 1.0000\n Te Te26 1.0000 0.7546 0.1453 0.9181 1.0000\n Te Te27 1.0000 0.9206 0.0289 0.3312 1.0000\n Te Te28 1.0000 0.4195 0.9494 0.6681 1.0000\n Te Te29 1.0000 0.4035 0.7901 0.3288 1.0000\n Te Te30 1.0000 0.9200 0.8503 0.0871 1.0000\n Te Te31 1.0000 0.9146 0.3551 0.0856 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2CaWN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.8797\n_cell_length_b 10.5694\n_cell_length_c 8.1640\n_cell_angle_alpha 69.6566\n_cell_angle_beta 65.6281\n_cell_angle_gamma 44.7154\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaWN4\n_chemical_formula_sum 'Ba8 Ca4 W4 N16'\n_cell_volume 599.4892\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5699 0.9301 0.9301 1\n Ba Ba1 1 0.9301 0.5699 0.5699 1\n Ba Ba2 1 0.3199 0.6801 0.6801 1\n Ba Ba3 1 0.1115 0.1115 0.8885 1\n Ba Ba4 1 0.1385 0.1385 0.3615 1\n Ba Ba5 1 0.3615 0.3615 0.1385 1\n Ba Ba6 1 0.6801 0.3199 0.3199 1\n Ba Ba7 1 0.8885 0.8885 0.1115 1\n Ca Ca8 1 0.3384 0.3384 0.6616 1\n Ca Ca9 1 0.9116 0.9116 0.5884 1\n Ca Ca10 1 0.6616 0.6616 0.3384 1\n Ca Ca11 1 0.5884 0.5884 0.9116 1\n W W12 1 0.4927 0.0073 0.4927 1\n W W13 1 0.0073 0.4927 0.0073 1\n W W14 1 0.7573 0.2427 0.7573 1\n W W15 1 0.2427 0.7573 0.2427 1\n N N16 1 0.0108 0.6589 0.8224 1\n N N17 1 0.7011 0.2828 0.9966 1\n N N18 1 0.6589 0.0108 0.5080 1\n N N19 1 0.5080 0.8224 0.6589 1\n N N20 1 0.2392 0.5911 0.4276 1\n N N21 1 0.7420 0.4276 0.5911 1\n N N22 1 0.9966 0.0195 0.7011 1\n N N23 1 0.5489 0.9672 0.2534 1\n N N24 1 0.4276 0.7420 0.2392 1\n N N25 1 0.9672 0.5489 0.2305 1\n N N26 1 0.2828 0.7011 0.0195 1\n N N27 1 0.8224 0.5080 0.0108 1\n N N28 1 0.2305 0.2534 0.9672 1\n N N29 1 0.5911 0.2392 0.7420 1\n N N30 1 0.2534 0.2305 0.5489 1\n N N31 1 0.0195 0.9966 0.2828 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Ca4W4N15\n_chemical_formula_sum \"Ba8 Ca4 W4 N15\"\n_cell_length_a 10.8797\n_cell_length_b 10.5694\n_cell_length_c 8.1640\n_cell_angle_alpha 69.6566\n_cell_angle_beta 65.6281\n_cell_angle_gamma 44.7154\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5699 0.9301 0.9301 1.0000\n Ba Ba2 1.0000 0.9301 0.5699 0.5699 1.0000\n Ba Ba3 1.0000 0.3199 0.6801 0.6801 1.0000\n Ba Ba4 1.0000 0.1115 0.1115 0.8885 1.0000\n Ba Ba5 1.0000 0.1385 0.1385 0.3615 1.0000\n Ba Ba6 1.0000 0.3615 0.3615 0.1385 1.0000\n Ba Ba7 1.0000 0.6801 0.3199 0.3199 1.0000\n Ba Ba8 1.0000 0.8885 0.8885 0.1115 1.0000\n Ca Ca1 1.0000 0.3384 0.3384 0.6616 1.0000\n Ca Ca2 1.0000 0.9116 0.9116 0.5884 1.0000\n Ca Ca3 1.0000 0.6616 0.6616 0.3384 1.0000\n Ca Ca4 1.0000 0.5884 0.5884 0.9116 1.0000\n W W1 1.0000 0.4927 0.0073 0.4927 1.0000\n W W2 1.0000 0.0073 0.4927 0.0073 1.0000\n W W3 1.0000 0.7573 0.2427 0.7573 1.0000\n W W4 1.0000 0.2427 0.7573 0.2427 1.0000\n N N1 1.0000 0.0108 0.6589 0.8224 1.0000\n N N2 1.0000 0.7011 0.2828 0.9966 1.0000\n N N3 1.0000 0.6589 0.0108 0.5080 1.0000\n N N4 1.0000 0.5080 0.8224 0.6589 1.0000\n N N5 1.0000 0.2392 0.5911 0.4276 1.0000\n N N6 1.0000 0.7420 0.4276 0.5911 1.0000\n N N7 1.0000 0.9966 0.0195 0.7011 1.0000\n N N8 1.0000 0.5489 0.9672 0.2534 1.0000\n N N9 1.0000 0.4276 0.7420 0.2392 1.0000\n N N10 1.0000 0.9672 0.5489 0.2305 1.0000\n N N11 1.0000 0.8224 0.5080 0.0108 1.0000\n N N12 1.0000 0.2305 0.2534 0.9672 1.0000\n N N13 1.0000 0.5911 0.2392 0.7420 1.0000\n N N14 1.0000 0.2534 0.2305 0.5489 1.0000\n N N15 1.0000 0.0195 0.9966 0.2828 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TiAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5359\n_cell_length_b 8.5749\n_cell_length_c 15.3570\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAs2\n_chemical_formula_sum 'Ti8 As16'\n_cell_volume 465.6273\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5000 0.4161 0.2838 1\n Ti Ti1 1 0.0000 0.6584 0.0183 1\n Ti Ti2 1 0.5000 0.5839 0.7162 1\n Ti Ti3 1 0.5000 0.8416 0.5183 1\n Ti Ti4 1 0.0000 0.0839 0.7838 1\n Ti Ti5 1 0.5000 0.1584 0.4817 1\n Ti Ti6 1 0.0000 0.9161 0.2162 1\n Ti Ti7 1 0.0000 0.3416 0.9817 1\n As As8 1 0.5000 0.5369 0.8998 1\n As As9 1 0.5000 0.7176 0.2666 1\n As As10 1 0.0000 0.9631 0.3998 1\n As As11 1 0.0000 0.7824 0.7666 1\n As As12 1 0.0000 0.1023 0.0810 1\n As As13 1 0.0000 0.3276 0.3987 1\n As As14 1 0.0000 0.6724 0.6013 1\n As As15 1 0.5000 0.1724 0.8987 1\n As As16 1 0.5000 0.6024 0.4190 1\n As As17 1 0.5000 0.3977 0.5810 1\n As As18 1 0.0000 0.2176 0.2334 1\n As As19 1 0.0000 0.0369 0.6002 1\n As As20 1 0.5000 0.2824 0.7334 1\n As As21 1 0.5000 0.4631 0.1002 1\n As As22 1 0.5000 0.8276 0.1013 1\n As As23 1 0.0000 0.8976 0.9190 1\n", + "output": "data_image0\n_chemical_formula_structural Ti7As16\n_chemical_formula_sum \"Ti7 As16\"\n_cell_length_a 3.5359\n_cell_length_b 8.5749\n_cell_length_c 15.3570\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.0000 0.6584 0.0183 1.0000\n Ti Ti2 1.0000 0.5000 0.5839 0.7162 1.0000\n Ti Ti3 1.0000 0.5000 0.8416 0.5183 1.0000\n Ti Ti4 1.0000 0.0000 0.0839 0.7838 1.0000\n Ti Ti5 1.0000 0.5000 0.1584 0.4817 1.0000\n Ti Ti6 1.0000 0.0000 0.9161 0.2162 1.0000\n Ti Ti7 1.0000 0.0000 0.3416 0.9817 1.0000\n As As1 1.0000 0.5000 0.5369 0.8998 1.0000\n As As2 1.0000 0.5000 0.7176 0.2666 1.0000\n As As3 1.0000 0.0000 0.9631 0.3998 1.0000\n As As4 1.0000 0.0000 0.7824 0.7666 1.0000\n As As5 1.0000 0.0000 0.1024 0.0810 1.0000\n As As6 1.0000 0.0000 0.3276 0.3987 1.0000\n As As7 1.0000 0.0000 0.6724 0.6013 1.0000\n As As8 1.0000 0.5000 0.1724 0.8987 1.0000\n As As9 1.0000 0.5000 0.6024 0.4190 1.0000\n As As10 1.0000 0.5000 0.3977 0.5810 1.0000\n As As11 1.0000 0.0000 0.2176 0.2334 1.0000\n As As12 1.0000 0.0000 0.0369 0.6002 1.0000\n As As13 1.0000 0.5000 0.2824 0.7334 1.0000\n As As14 1.0000 0.5000 0.4631 0.1002 1.0000\n As As15 1.0000 0.5000 0.8276 0.1013 1.0000\n As As16 1.0000 0.0000 0.8977 0.9190 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sn(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.4831\n_cell_length_b 10.2018\n_cell_length_c 10.5847\n_cell_angle_alpha 109.0344\n_cell_angle_beta 109.5529\n_cell_angle_gamma 105.6854\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn(PO3)3\n_chemical_formula_sum 'Sn4 P12 O36'\n_cell_volume 825.2706\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.2354 0.7372 0.2711 1\n Sn Sn1 1 0.7646 0.2628 0.7289 1\n Sn Sn2 1 0.6985 0.8621 0.8083 1\n Sn Sn3 1 0.3015 0.1379 0.1917 1\n P P4 1 0.6196 0.9765 0.3732 1\n P P5 1 0.8498 0.4912 0.1072 1\n P P6 1 0.1502 0.5088 0.8928 1\n P P7 1 0.7956 0.0378 0.1912 1\n P P8 1 0.6843 0.4441 0.2987 1\n P P9 1 0.5789 0.6842 0.4014 1\n P P10 1 0.3157 0.5559 0.7013 1\n P P11 1 0.2044 0.9622 0.8088 1\n P P12 1 0.3804 0.0235 0.6268 1\n P P13 1 0.4211 0.3158 0.5986 1\n P P14 1 0.9023 0.7861 0.0992 1\n P P15 1 0.0977 0.2139 0.9008 1\n O O16 1 0.3907 0.4279 0.7208 1\n O O17 1 0.1682 0.4934 0.5583 1\n O O18 1 0.3453 0.3071 0.4479 1\n O O19 1 0.3916 0.6425 0.3335 1\n O O20 1 0.0684 0.8137 0.6922 1\n O O21 1 0.7280 0.1297 0.5138 1\n O O22 1 0.4333 0.9280 0.3178 1\n O O23 1 0.1960 0.3709 0.9028 1\n O O24 1 0.7022 0.9992 0.0283 1\n O O25 1 0.3323 0.1528 0.5984 1\n O O26 1 0.5667 0.0720 0.6822 1\n O O27 1 0.8505 0.7693 0.9425 1\n O O28 1 0.8108 0.3809 0.9518 1\n O O29 1 0.4660 0.7028 0.7635 1\n O O30 1 0.6472 0.9839 0.2387 1\n O O31 1 0.8318 0.5066 0.4417 1\n O O32 1 0.6547 0.6929 0.5521 1\n O O33 1 0.1892 0.6191 0.0482 1\n O O34 1 0.9701 0.4406 0.7730 1\n O O35 1 0.1495 0.2307 0.0575 1\n O O36 1 0.9316 0.1863 0.3079 1\n O O37 1 0.1489 0.1034 0.8037 1\n O O38 1 0.8511 0.8966 0.1963 1\n O O39 1 0.0299 0.5594 0.2270 1\n O O40 1 0.6084 0.3575 0.6665 1\n O O41 1 0.3528 0.0161 0.7613 1\n O O42 1 0.6093 0.5721 0.2792 1\n O O43 1 0.9116 0.1640 0.8094 1\n O O44 1 0.2720 0.8703 0.4862 1\n O O45 1 0.2978 0.0008 0.9717 1\n O O46 1 0.5340 0.2972 0.2365 1\n O O47 1 0.8040 0.6291 0.0972 1\n O O48 1 0.2752 0.5892 0.8480 1\n O O49 1 0.6677 0.8472 0.4016 1\n O O50 1 0.0884 0.8360 0.1906 1\n O O51 1 0.7248 0.4108 0.1520 1\n", + "output": "data_image0\n_chemical_formula_structural Sn4P12O35\n_chemical_formula_sum \"Sn4 P12 O35\"\n_cell_length_a 9.4831\n_cell_length_b 10.2018\n_cell_length_c 10.5847\n_cell_angle_alpha 109.0344\n_cell_angle_beta 109.5529\n_cell_angle_gamma 105.6854\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1.0000 0.2354 0.7372 0.2711 1.0000\n Sn Sn2 1.0000 0.7646 0.2628 0.7289 1.0000\n Sn Sn3 1.0000 0.6985 0.8621 0.8083 1.0000\n Sn Sn4 1.0000 0.3015 0.1379 0.1917 1.0000\n P P1 1.0000 0.6196 0.9765 0.3732 1.0000\n P P2 1.0000 0.8498 0.4912 0.1072 1.0000\n P P3 1.0000 0.1502 0.5088 0.8928 1.0000\n P P4 1.0000 0.7956 0.0378 0.1912 1.0000\n P P5 1.0000 0.6843 0.4441 0.2987 1.0000\n P P6 1.0000 0.5789 0.6842 0.4014 1.0000\n P P7 1.0000 0.3157 0.5559 0.7013 1.0000\n P P8 1.0000 0.2044 0.9622 0.8088 1.0000\n P P9 1.0000 0.3804 0.0235 0.6268 1.0000\n P P10 1.0000 0.4211 0.3158 0.5986 1.0000\n P P11 1.0000 0.9023 0.7861 0.0992 1.0000\n P P12 1.0000 0.0977 0.2139 0.9008 1.0000\n O O1 1.0000 0.3907 0.4279 0.7208 1.0000\n O O2 1.0000 0.1682 0.4934 0.5583 1.0000\n O O3 1.0000 0.3453 0.3071 0.4479 1.0000\n O O4 1.0000 0.3916 0.6425 0.3335 1.0000\n O O5 1.0000 0.0684 0.8137 0.6922 1.0000\n O O6 1.0000 0.7280 0.1297 0.5138 1.0000\n O O7 1.0000 0.4333 0.9280 0.3178 1.0000\n O O8 1.0000 0.7022 0.9992 0.0283 1.0000\n O O9 1.0000 0.3323 0.1528 0.5984 1.0000\n O O10 1.0000 0.5667 0.0720 0.6822 1.0000\n O O11 1.0000 0.8505 0.7693 0.9425 1.0000\n O O12 1.0000 0.8108 0.3809 0.9518 1.0000\n O O13 1.0000 0.4660 0.7028 0.7635 1.0000\n O O14 1.0000 0.6472 0.9839 0.2387 1.0000\n O O15 1.0000 0.8318 0.5066 0.4417 1.0000\n O O16 1.0000 0.6547 0.6929 0.5521 1.0000\n O O17 1.0000 0.1892 0.6191 0.0482 1.0000\n O O18 1.0000 0.9701 0.4406 0.7730 1.0000\n O O19 1.0000 0.1495 0.2307 0.0575 1.0000\n O O20 1.0000 0.9316 0.1863 0.3079 1.0000\n O O21 1.0000 0.1489 0.1034 0.8037 1.0000\n O O22 1.0000 0.8511 0.8966 0.1963 1.0000\n O O23 1.0000 0.0299 0.5594 0.2270 1.0000\n O O24 1.0000 0.6084 0.3575 0.6665 1.0000\n O O25 1.0000 0.3528 0.0161 0.7613 1.0000\n O O26 1.0000 0.6093 0.5721 0.2792 1.0000\n O O27 1.0000 0.9116 0.1640 0.8094 1.0000\n O O28 1.0000 0.2720 0.8703 0.4862 1.0000\n O O29 1.0000 0.2978 0.0008 0.9717 1.0000\n O O30 1.0000 0.5340 0.2972 0.2365 1.0000\n O O31 1.0000 0.8040 0.6291 0.0972 1.0000\n O O32 1.0000 0.2752 0.5892 0.8480 1.0000\n O O33 1.0000 0.6677 0.8472 0.4016 1.0000\n O O34 1.0000 0.0884 0.8360 0.1906 1.0000\n O O35 1.0000 0.7248 0.4108 0.1520 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiGa(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5324\n_cell_length_b 6.5324\n_cell_length_c 5.3400\n_cell_angle_alpha 74.6378\n_cell_angle_beta 74.6378\n_cell_angle_gamma 83.6243\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGa(SiO3)2\n_chemical_formula_sum 'Li2 Ga2 Si4 O12'\n_cell_volume 211.6728\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7415 0.2585 0.7500 1\n Li Li1 1 0.2585 0.7415 0.2500 1\n Ga Ga2 1 0.1014 0.8986 0.7500 1\n Ga Ga3 1 0.8986 0.1014 0.2500 1\n Si Si4 1 0.6129 0.7941 0.7624 1\n Si Si5 1 0.3871 0.2059 0.2376 1\n Si Si6 1 0.7941 0.6129 0.2624 1\n Si Si7 1 0.2059 0.3871 0.7376 1\n O O8 1 0.3558 0.3549 0.9486 1\n O O9 1 0.3549 0.3558 0.4486 1\n O O10 1 0.6442 0.6451 0.0514 1\n O O11 1 0.6451 0.6442 0.5514 1\n O O12 1 0.9704 0.8017 0.1440 1\n O O13 1 0.6273 0.1078 0.1715 1\n O O14 1 0.0296 0.1983 0.8560 1\n O O15 1 0.8017 0.9704 0.6440 1\n O O16 1 0.1983 0.0296 0.3560 1\n O O17 1 0.3727 0.8922 0.8285 1\n O O18 1 0.1078 0.6273 0.6715 1\n O O19 1 0.8922 0.3727 0.3285 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Ga2Si3O12\n_chemical_formula_sum \"Li2 Ga2 Si3 O12\"\n_cell_length_a 6.5324\n_cell_length_b 6.5324\n_cell_length_c 5.3400\n_cell_angle_alpha 74.6378\n_cell_angle_beta 74.6378\n_cell_angle_gamma 83.6243\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7415 0.2585 0.7500 1.0000\n Li Li2 1.0000 0.2585 0.7415 0.2500 1.0000\n Ga Ga1 1.0000 0.1014 0.8986 0.7500 1.0000\n Ga Ga2 1.0000 0.8986 0.1014 0.2500 1.0000\n Si Si1 1.0000 0.6129 0.7941 0.7624 1.0000\n Si Si2 1.0000 0.7941 0.6129 0.2624 1.0000\n Si Si3 1.0000 0.2059 0.3871 0.7376 1.0000\n O O1 1.0000 0.3558 0.3549 0.9486 1.0000\n O O2 1.0000 0.3549 0.3558 0.4486 1.0000\n O O3 1.0000 0.6442 0.6451 0.0514 1.0000\n O O4 1.0000 0.6451 0.6442 0.5514 1.0000\n O O5 1.0000 0.9704 0.8017 0.1440 1.0000\n O O6 1.0000 0.6273 0.1078 0.1715 1.0000\n O O7 1.0000 0.0296 0.1983 0.8560 1.0000\n O O8 1.0000 0.8017 0.9704 0.6440 1.0000\n O O9 1.0000 0.1983 0.0296 0.3560 1.0000\n O O10 1.0000 0.3727 0.8922 0.8285 1.0000\n O O11 1.0000 0.1078 0.6273 0.6715 1.0000\n O O12 1.0000 0.8922 0.3727 0.3285 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y2Th8O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9565\n_cell_length_b 3.9571\n_cell_length_c 27.9403\n_cell_angle_alpha 90.0192\n_cell_angle_beta 90.0633\n_cell_angle_gamma 90.0001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Th8O19\n_chemical_formula_sum 'Y2 Th8 O19'\n_cell_volume 437.4443\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0091 0.0004 0.9942 1\n Y Y1 1 0.5013 0.4923 0.1057 1\n Th Th2 1 0.0028 0.9988 0.1979 1\n Th Th3 1 0.5030 0.5016 0.2991 1\n Th Th4 1 0.0011 0.0022 0.3995 1\n Th Th5 1 0.5005 0.5028 0.4997 1\n Th Th6 1 0.9994 0.0032 0.6001 1\n Th Th7 1 0.4974 0.5023 0.7003 1\n Th Th8 1 0.9985 0.0003 0.8010 1\n Th Th9 1 0.5024 0.5002 0.9020 1\n O O10 1 0.0034 0.5002 0.2464 1\n O O11 1 0.5019 0.0019 0.3498 1\n O O12 1 0.0002 0.5021 0.4497 1\n O O13 1 0.5002 0.0030 0.5498 1\n O O14 1 0.9980 0.5034 0.6504 1\n O O15 1 0.4965 0.0014 0.7499 1\n O O16 1 0.0004 0.4995 0.8537 1\n O O17 1 0.5051 1.0000 0.9471 1\n O O18 1 0.4998 0.9992 0.8490 1\n O O19 1 0.0054 0.5002 0.9589 1\n O O20 1 0.4971 0.0037 0.0499 1\n O O21 1 0.5025 0.9962 0.1528 1\n O O22 1 0.0021 0.4957 0.1411 1\n O O23 1 0.5039 0.0007 0.2508 1\n O O24 1 0.0025 0.5018 0.3487 1\n O O25 1 0.5006 0.0023 0.4497 1\n O O26 1 0.0005 0.5032 0.5500 1\n O O27 1 0.4988 0.0032 0.6499 1\n O O28 1 0.9967 0.5010 0.7514 1\n", + "output": "data_image0\n_chemical_formula_structural Y2Th7O19\n_chemical_formula_sum \"Y2 Th7 O19\"\n_cell_length_a 3.9565\n_cell_length_b 3.9571\n_cell_length_c 27.9403\n_cell_angle_alpha 90.0192\n_cell_angle_beta 90.0633\n_cell_angle_gamma 90.0001\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0091 0.0004 0.9942 1.0000\n Y Y2 1.0000 0.5013 0.4923 0.1057 1.0000\n Th Th1 1.0000 0.0028 0.9988 0.1979 1.0000\n Th Th2 1.0000 0.5030 0.5016 0.2991 1.0000\n Th Th3 1.0000 0.0011 0.0022 0.3995 1.0000\n Th Th4 1.0000 0.5005 0.5028 0.4997 1.0000\n Th Th5 1.0000 0.4974 0.5023 0.7003 1.0000\n Th Th6 1.0000 0.9985 0.0003 0.8010 1.0000\n Th Th7 1.0000 0.5024 0.5002 0.9020 1.0000\n O O1 1.0000 0.0034 0.5002 0.2464 1.0000\n O O2 1.0000 0.5019 0.0019 0.3498 1.0000\n O O3 1.0000 0.0002 0.5021 0.4497 1.0000\n O O4 1.0000 0.5002 0.0030 0.5498 1.0000\n O O5 1.0000 0.9980 0.5034 0.6504 1.0000\n O O6 1.0000 0.4965 0.0014 0.7499 1.0000\n O O7 1.0000 0.0004 0.4995 0.8537 1.0000\n O O8 1.0000 0.5051 1.0000 0.9471 1.0000\n O O9 1.0000 0.4998 0.9992 0.8490 1.0000\n O O10 1.0000 0.0054 0.5002 0.9589 1.0000\n O O11 1.0000 0.4971 0.0037 0.0499 1.0000\n O O12 1.0000 0.5025 0.9962 0.1528 1.0000\n O O13 1.0000 0.0021 0.4957 0.1411 1.0000\n O O14 1.0000 0.5039 0.0007 0.2508 1.0000\n O O15 1.0000 0.0025 0.5018 0.3487 1.0000\n O O16 1.0000 0.5006 0.0023 0.4497 1.0000\n O O17 1.0000 0.0005 0.5032 0.5500 1.0000\n O O18 1.0000 0.4988 0.0032 0.6499 1.0000\n O O19 1.0000 0.9967 0.5010 0.7514 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tl3In7Se10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7662\n_cell_length_b 10.7665\n_cell_length_c 16.6585\n_cell_angle_alpha 102.3147\n_cell_angle_beta 91.1390\n_cell_angle_gamma 97.7923\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl3In7Se10\n_chemical_formula_sum 'Tl6 In14 Se20'\n_cell_volume 1173.1839\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2502 0.4998 0.7500 1\n Tl Tl1 1 0.6511 0.1003 0.9496 1\n Tl Tl2 1 0.3489 0.8997 0.0504 1\n Tl Tl3 1 0.7498 0.5002 0.2500 1\n Tl Tl4 1 0.8491 0.8994 0.5503 1\n Tl Tl5 1 0.1509 0.1006 0.4497 1\n In In6 1 0.5496 0.2000 0.6499 1\n In In7 1 0.9499 0.8002 0.8501 1\n In In8 1 0.2496 0.0001 0.7500 1\n In In9 1 0.3505 0.3999 0.0501 1\n In In10 1 0.5498 0.6998 0.6501 1\n In In11 1 0.6495 0.6001 0.9499 1\n In In12 1 0.7504 0.9999 0.2500 1\n In In13 1 0.9502 0.3001 0.8500 1\n In In14 1 0.0501 0.1998 0.1499 1\n In In15 1 0.0498 0.6999 0.1500 1\n In In16 1 0.1501 0.6002 0.4500 1\n In In17 1 0.4504 0.8000 0.3501 1\n In In18 1 0.4502 0.3001 0.3499 1\n In In19 1 0.8499 0.3998 0.5500 1\n Se Se20 1 0.6420 0.0308 0.7346 1\n Se Se21 1 0.7350 0.4385 0.7038 1\n Se Se22 1 0.0410 0.6302 0.9350 1\n Se Se23 1 0.1340 0.0389 0.9033 1\n Se Se24 1 0.0650 0.7619 0.6963 1\n Se Se25 1 0.1580 0.1695 0.6664 1\n Se Se26 1 0.4417 0.2316 0.1353 1\n Se Se27 1 0.4654 0.3617 0.8962 1\n Se Se28 1 0.5346 0.6383 0.1038 1\n Se Se29 1 0.5583 0.7684 0.8647 1\n Se Se30 1 0.8420 0.8305 0.3336 1\n Se Se31 1 0.8660 0.9611 0.0967 1\n Se Se32 1 0.9350 0.2381 0.3037 1\n Se Se33 1 0.9590 0.3698 0.0650 1\n Se Se34 1 0.2432 0.4317 0.5341 1\n Se Se35 1 0.2650 0.5615 0.2962 1\n Se Se36 1 0.3359 0.8373 0.5040 1\n Se Se37 1 0.3580 0.9692 0.2654 1\n Se Se38 1 0.6641 0.1627 0.4960 1\n Se Se39 1 0.7568 0.5683 0.4659 1\n", + "output": "data_image0\n_chemical_formula_structural Tl6In14Se19\n_chemical_formula_sum \"Tl6 In14 Se19\"\n_cell_length_a 6.7662\n_cell_length_b 10.7665\n_cell_length_c 16.6585\n_cell_angle_alpha 102.3147\n_cell_angle_beta 91.1390\n_cell_angle_gamma 97.7923\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2502 0.4998 0.7500 1.0000\n Tl Tl2 1.0000 0.6511 0.1003 0.9496 1.0000\n Tl Tl3 1.0000 0.3489 0.8997 0.0504 1.0000\n Tl Tl4 1.0000 0.7498 0.5002 0.2500 1.0000\n Tl Tl5 1.0000 0.8491 0.8994 0.5503 1.0000\n Tl Tl6 1.0000 0.1509 0.1006 0.4497 1.0000\n In In1 1.0000 0.5496 0.2000 0.6499 1.0000\n In In2 1.0000 0.9499 0.8002 0.8501 1.0000\n In In3 1.0000 0.2496 0.0001 0.7500 1.0000\n In In4 1.0000 0.3505 0.3999 0.0501 1.0000\n In In5 1.0000 0.5498 0.6998 0.6501 1.0000\n In In6 1.0000 0.6495 0.6001 0.9499 1.0000\n In In7 1.0000 0.7504 0.9999 0.2500 1.0000\n In In8 1.0000 0.9502 0.3001 0.8500 1.0000\n In In9 1.0000 0.0501 0.1998 0.1499 1.0000\n In In10 1.0000 0.0498 0.6999 0.1500 1.0000\n In In11 1.0000 0.1501 0.6002 0.4500 1.0000\n In In12 1.0000 0.4504 0.8000 0.3501 1.0000\n In In13 1.0000 0.4502 0.3001 0.3499 1.0000\n In In14 1.0000 0.8499 0.3998 0.5500 1.0000\n Se Se1 1.0000 0.6420 0.0308 0.7346 1.0000\n Se Se2 1.0000 0.7350 0.4385 0.7038 1.0000\n Se Se3 1.0000 0.0410 0.6302 0.9350 1.0000\n Se Se4 1.0000 0.1340 0.0389 0.9033 1.0000\n Se Se5 1.0000 0.0650 0.7619 0.6963 1.0000\n Se Se6 1.0000 0.1580 0.1695 0.6664 1.0000\n Se Se7 1.0000 0.4654 0.3617 0.8962 1.0000\n Se Se8 1.0000 0.5346 0.6383 0.1038 1.0000\n Se Se9 1.0000 0.5583 0.7684 0.8647 1.0000\n Se Se10 1.0000 0.8420 0.8305 0.3336 1.0000\n Se Se11 1.0000 0.8660 0.9611 0.0967 1.0000\n Se Se12 1.0000 0.9350 0.2381 0.3037 1.0000\n Se Se13 1.0000 0.9590 0.3698 0.0650 1.0000\n Se Se14 1.0000 0.2432 0.4317 0.5341 1.0000\n Se Se15 1.0000 0.2650 0.5615 0.2962 1.0000\n Se Se16 1.0000 0.3359 0.8373 0.5040 1.0000\n Se Se17 1.0000 0.3580 0.9692 0.2654 1.0000\n Se Se18 1.0000 0.6641 0.1627 0.4960 1.0000\n Se Se19 1.0000 0.7568 0.5683 0.4659 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaY2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9873\n_cell_length_b 3.9873\n_cell_length_c 10.9100\n_cell_angle_alpha 79.9401\n_cell_angle_beta 79.9401\n_cell_angle_gamma 59.9707\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaY2F7\n_chemical_formula_sum 'Na1 Y2 F7'\n_cell_volume 147.0870\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 0.0000 0.0000 1\n Y Y1 1 0.5865 0.5865 0.2926 1\n Y Y2 1 0.4135 0.4135 0.7074 1\n F F3 1 0.2383 0.2383 0.3344 1\n F F4 1 0.0661 0.0661 0.7559 1\n F F5 1 0.5000 0.5000 0.5000 1\n F F6 1 0.7617 0.7617 0.6656 1\n F F7 1 0.6423 0.6423 0.0924 1\n F F8 1 0.3577 0.3577 0.9076 1\n F F9 1 0.9339 0.9339 0.2441 1\n", + "output": "data_image0\n_chemical_formula_structural NaY2F6\n_chemical_formula_sum \"Na1 Y2 F6\"\n_cell_length_a 3.9873\n_cell_length_b 3.9873\n_cell_length_c 10.9100\n_cell_angle_alpha 79.9401\n_cell_angle_beta 79.9401\n_cell_angle_gamma 59.9707\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Y Y1 1.0000 0.5865 0.5865 0.2926 1.0000\n Y Y2 1.0000 0.4135 0.4135 0.7074 1.0000\n F F1 1.0000 0.2383 0.2383 0.3344 1.0000\n F F2 1.0000 0.0661 0.0661 0.7559 1.0000\n F F3 1.0000 0.5000 0.5000 0.5000 1.0000\n F F4 1.0000 0.6423 0.6423 0.0924 1.0000\n F F5 1.0000 0.3577 0.3577 0.9076 1.0000\n F F6 1.0000 0.9339 0.9339 0.2441 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CaN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9310\n_cell_length_b 6.2827\n_cell_length_c 6.3704\n_cell_angle_alpha 77.3071\n_cell_angle_beta 62.2566\n_cell_angle_gamma 61.8354\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaN6\n_chemical_formula_sum 'Ca2 N12'\n_cell_volume 185.2126\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.6250 0.7500 0.7500 1\n Ca Ca1 1 0.3750 0.2500 0.2500 1\n N N2 1 0.8345 0.3870 0.4970 1\n N N3 1 0.2184 0.1130 0.0030 1\n N N4 1 0.0004 0.2500 0.9992 1\n N N5 1 0.7496 0.2500 0.5008 1\n N N6 1 0.9996 0.7500 0.0008 1\n N N7 1 0.2504 0.7500 0.4992 1\n N N8 1 0.3314 0.8870 0.5030 1\n N N9 1 0.2215 0.6130 0.9970 1\n N N10 1 0.7816 0.8870 0.9970 1\n N N11 1 0.1655 0.6130 0.5030 1\n N N12 1 0.6686 0.1130 0.4970 1\n N N13 1 0.7785 0.3870 0.0030 1\n", + "output": "data_image0\n_chemical_formula_structural Ca2N11\n_chemical_formula_sum \"Ca2 N11\"\n_cell_length_a 5.9310\n_cell_length_b 6.2827\n_cell_length_c 6.3704\n_cell_angle_alpha 77.3071\n_cell_angle_beta 62.2566\n_cell_angle_gamma 61.8354\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.6250 0.7500 0.7500 1.0000\n Ca Ca2 1.0000 0.3750 0.2500 0.2500 1.0000\n N N1 1.0000 0.8345 0.3870 0.4970 1.0000\n N N2 1.0000 0.2184 0.1130 0.0030 1.0000\n N N3 1.0000 0.0004 0.2500 0.9992 1.0000\n N N4 1.0000 0.7496 0.2500 0.5008 1.0000\n N N5 1.0000 0.9996 0.7500 0.0008 1.0000\n N N6 1.0000 0.2504 0.7500 0.4992 1.0000\n N N7 1.0000 0.3314 0.8870 0.5030 1.0000\n N N8 1.0000 0.2215 0.6130 0.9970 1.0000\n N N9 1.0000 0.1655 0.6130 0.5030 1.0000\n N N10 1.0000 0.6686 0.1130 0.4970 1.0000\n N N11 1.0000 0.7785 0.3870 0.0030 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Nd2Pb5F16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2189\n_cell_length_b 4.2189\n_cell_length_c 24.8002\n_cell_angle_alpha 85.7335\n_cell_angle_beta 85.7335\n_cell_angle_gamma 58.3361\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2Pb5F16\n_chemical_formula_sum 'Nd2 Pb5 F16'\n_cell_volume 374.3377\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0533 0.0533 0.3080 1\n Nd Nd1 1 0.6440 0.6440 0.1599 1\n Pb Pb2 1 0.0346 0.0346 0.0166 1\n Pb Pb3 1 0.4297 0.4297 0.8719 1\n Pb Pb4 1 0.8105 0.8105 0.7315 1\n Pb Pb5 1 0.6766 0.6766 0.4502 1\n Pb Pb6 1 0.3064 0.3064 0.5874 1\n F F7 1 0.7764 0.7764 0.8342 1\n F F8 1 0.0845 0.0845 0.9070 1\n F F9 1 0.1825 0.1825 0.6988 1\n F F10 1 0.4869 0.4869 0.7700 1\n F F11 1 0.6600 0.6600 0.6228 1\n F F12 1 0.0157 0.0157 0.5499 1\n F F13 1 0.0222 0.0222 0.4069 1\n F F14 1 0.3438 0.3438 0.4804 1\n F F15 1 0.6782 0.6782 0.2539 1\n F F16 1 0.3724 0.3724 0.3097 1\n F F17 1 0.7022 0.7022 0.3537 1\n F F18 1 0.0008 0.0008 0.1152 1\n F F19 1 0.0174 0.0174 0.2147 1\n F F20 1 0.3254 0.3254 0.1587 1\n F F21 1 0.3758 0.3758 0.9829 1\n F F22 1 0.6863 0.6863 0.0598 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Pb4F16\n_chemical_formula_sum \"Nd2 Pb4 F16\"\n_cell_length_a 4.2189\n_cell_length_b 4.2189\n_cell_length_c 24.8002\n_cell_angle_alpha 85.7335\n_cell_angle_beta 85.7335\n_cell_angle_gamma 58.3361\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.0533 0.0533 0.3080 1.0000\n Nd Nd2 1.0000 0.6440 0.6440 0.1599 1.0000\n Pb Pb1 1.0000 0.0346 0.0346 0.0166 1.0000\n Pb Pb2 1.0000 0.4297 0.4297 0.8719 1.0000\n Pb Pb3 1.0000 0.6766 0.6766 0.4502 1.0000\n Pb Pb4 1.0000 0.3064 0.3064 0.5874 1.0000\n F F1 1.0000 0.7764 0.7764 0.8342 1.0000\n F F2 1.0000 0.0845 0.0845 0.9070 1.0000\n F F3 1.0000 0.1825 0.1825 0.6988 1.0000\n F F4 1.0000 0.4869 0.4869 0.7700 1.0000\n F F5 1.0000 0.6600 0.6600 0.6228 1.0000\n F F6 1.0000 0.0157 0.0157 0.5499 1.0000\n F F7 1.0000 0.0222 0.0222 0.4069 1.0000\n F F8 1.0000 0.3438 0.3438 0.4804 1.0000\n F F9 1.0000 0.6782 0.6782 0.2539 1.0000\n F F10 1.0000 0.3724 0.3724 0.3097 1.0000\n F F11 1.0000 0.7022 0.7022 0.3537 1.0000\n F F12 1.0000 0.0008 0.0008 0.1152 1.0000\n F F13 1.0000 0.0174 0.0174 0.2147 1.0000\n F F14 1.0000 0.3254 0.3254 0.1587 1.0000\n F F15 1.0000 0.3758 0.3758 0.9829 1.0000\n F F16 1.0000 0.6863 0.6863 0.0598 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La2PbF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1218\n_cell_length_b 5.9809\n_cell_length_c 7.5586\n_cell_angle_alpha 112.9441\n_cell_angle_beta 105.8184\n_cell_angle_gamma 89.5994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2PbF8\n_chemical_formula_sum 'La2 Pb1 F8'\n_cell_volume 164.0541\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.6435 0.6514 0.3257 1\n La La1 1 0.3319 0.3162 0.6571 1\n Pb Pb2 1 0.0252 0.9901 0.0115 1\n F F3 1 0.0517 0.6665 0.1456 1\n F F4 1 0.8018 0.5639 0.6302 1\n F F5 1 0.5974 0.0508 0.3363 1\n F F6 1 0.4965 0.2839 0.0181 1\n F F7 1 0.2508 0.8755 0.5371 1\n F F8 1 0.1417 0.3797 0.3477 1\n F F9 1 0.8705 0.1734 0.7397 1\n F F10 1 0.4503 0.7181 0.9176 1\n", + "output": "data_image0\n_chemical_formula_structural La2PbF7\n_chemical_formula_sum \"La2 Pb1 F7\"\n_cell_length_a 4.1218\n_cell_length_b 5.9809\n_cell_length_c 7.5586\n_cell_angle_alpha 112.9441\n_cell_angle_beta 105.8184\n_cell_angle_gamma 89.5994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.6435 0.6514 0.3257 1.0000\n La La2 1.0000 0.3319 0.3162 0.6571 1.0000\n Pb Pb1 1.0000 0.0252 0.9901 0.0115 1.0000\n F F1 1.0000 0.0517 0.6665 0.1456 1.0000\n F F2 1.0000 0.8018 0.5639 0.6302 1.0000\n F F3 1.0000 0.5974 0.0508 0.3363 1.0000\n F F4 1.0000 0.4965 0.2839 0.0181 1.0000\n F F5 1.0000 0.2508 0.8755 0.5371 1.0000\n F F6 1.0000 0.1417 0.3797 0.3477 1.0000\n F F7 1.0000 0.4503 0.7181 0.9176 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ho4Zr3O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3399\n_cell_length_b 6.4070\n_cell_length_c 12.7137\n_cell_angle_alpha 99.2871\n_cell_angle_beta 99.2648\n_cell_angle_gamma 99.3786\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho4Zr3O12\n_chemical_formula_sum 'Ho8 Zr6 O24'\n_cell_volume 493.4561\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.3880 0.8652 0.0981 1\n Ho Ho1 1 0.3101 0.6097 0.8183 1\n Ho Ho2 1 0.2977 0.6105 0.3189 1\n Ho Ho3 1 0.8583 0.6930 0.4475 1\n Ho Ho4 1 0.6899 0.3903 0.1817 1\n Ho Ho5 1 0.1417 0.3070 0.5525 1\n Ho Ho6 1 0.6120 0.1348 0.9019 1\n Ho Ho7 1 0.7023 0.3895 0.6811 1\n Zr Zr8 1 0.9919 0.9938 0.2474 1\n Zr Zr9 1 0.3917 0.8568 0.5946 1\n Zr Zr10 1 0.0081 0.0062 0.7526 1\n Zr Zr11 1 0.8537 0.6755 0.9468 1\n Zr Zr12 1 0.1463 0.3245 0.0532 1\n Zr Zr13 1 0.6083 0.1432 0.4054 1\n O O14 1 0.3207 0.9426 0.7841 1\n O O15 1 0.0327 0.8929 0.0890 1\n O O16 1 0.3163 0.9621 0.2953 1\n O O17 1 0.0751 0.9225 0.5937 1\n O O18 1 0.5886 0.8193 0.9622 1\n O O19 1 0.9248 0.6945 0.7919 1\n O O20 1 0.1730 0.5760 0.9659 1\n O O21 1 0.5663 0.8314 0.4621 1\n O O22 1 0.4084 0.5670 0.1579 1\n O O23 1 0.9261 0.6822 0.2788 1\n O O24 1 0.1853 0.5936 0.4705 1\n O O25 1 0.5916 0.4330 0.8421 1\n O O26 1 0.4290 0.5841 0.6580 1\n O O27 1 0.8270 0.4240 0.0341 1\n O O28 1 0.0752 0.3055 0.2081 1\n O O29 1 0.5710 0.4159 0.3420 1\n O O30 1 0.4114 0.1807 0.0378 1\n O O31 1 0.8147 0.4064 0.5295 1\n O O32 1 0.0739 0.3178 0.7212 1\n O O33 1 0.4337 0.1686 0.5379 1\n O O34 1 0.9673 0.1071 0.9110 1\n O O35 1 0.6793 0.0574 0.2159 1\n O O36 1 0.9249 0.0775 0.4063 1\n O O37 1 0.6837 0.0379 0.7047 1\n", + "output": "data_image0\n_chemical_formula_structural Ho7Zr6O24\n_chemical_formula_sum \"Ho7 Zr6 O24\"\n_cell_length_a 6.3399\n_cell_length_b 6.4070\n_cell_length_c 12.7137\n_cell_angle_alpha 99.2871\n_cell_angle_beta 99.2648\n_cell_angle_gamma 99.3786\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.3880 0.8652 0.0981 1.0000\n Ho Ho2 1.0000 0.3101 0.6097 0.8183 1.0000\n Ho Ho3 1.0000 0.2977 0.6105 0.3189 1.0000\n Ho Ho4 1.0000 0.6899 0.3903 0.1817 1.0000\n Ho Ho5 1.0000 0.1417 0.3070 0.5525 1.0000\n Ho Ho6 1.0000 0.6120 0.1348 0.9019 1.0000\n Ho Ho7 1.0000 0.7023 0.3895 0.6811 1.0000\n Zr Zr1 1.0000 0.9919 0.9938 0.2474 1.0000\n Zr Zr2 1.0000 0.3917 0.8568 0.5946 1.0000\n Zr Zr3 1.0000 0.0081 0.0062 0.7526 1.0000\n Zr Zr4 1.0000 0.8537 0.6755 0.9468 1.0000\n Zr Zr5 1.0000 0.1463 0.3245 0.0532 1.0000\n Zr Zr6 1.0000 0.6083 0.1432 0.4054 1.0000\n O O1 1.0000 0.3207 0.9426 0.7841 1.0000\n O O2 1.0000 0.0327 0.8929 0.0890 1.0000\n O O3 1.0000 0.3163 0.9621 0.2953 1.0000\n O O4 1.0000 0.0751 0.9225 0.5937 1.0000\n O O5 1.0000 0.5886 0.8193 0.9622 1.0000\n O O6 1.0000 0.9248 0.6945 0.7919 1.0000\n O O7 1.0000 0.1730 0.5760 0.9659 1.0000\n O O8 1.0000 0.5663 0.8314 0.4621 1.0000\n O O9 1.0000 0.4084 0.5670 0.1579 1.0000\n O O10 1.0000 0.9261 0.6822 0.2788 1.0000\n O O11 1.0000 0.1853 0.5936 0.4705 1.0000\n O O12 1.0000 0.5916 0.4330 0.8421 1.0000\n O O13 1.0000 0.4290 0.5841 0.6580 1.0000\n O O14 1.0000 0.8270 0.4240 0.0341 1.0000\n O O15 1.0000 0.0752 0.3055 0.2081 1.0000\n O O16 1.0000 0.5710 0.4159 0.3420 1.0000\n O O17 1.0000 0.4114 0.1807 0.0378 1.0000\n O O18 1.0000 0.8147 0.4064 0.5295 1.0000\n O O19 1.0000 0.0739 0.3178 0.7212 1.0000\n O O20 1.0000 0.4337 0.1686 0.5379 1.0000\n O O21 1.0000 0.9673 0.1071 0.9110 1.0000\n O O22 1.0000 0.6793 0.0574 0.2159 1.0000\n O O23 1.0000 0.9249 0.0775 0.4063 1.0000\n O O24 1.0000 0.6837 0.0379 0.7047 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 46 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_SrLa11Mg3Ga9O34\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5993\n_cell_length_b 5.5993\n_cell_length_c 27.3534\n_cell_angle_alpha 89.9491\n_cell_angle_beta 89.9491\n_cell_angle_gamma 59.7852\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLa11Mg3Ga9O34\n_chemical_formula_sum 'Sr1 La11 Mg3 Ga9 O34'\n_cell_volume 741.0766\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3272 0.3272 0.7975 1\n La La1 1 0.6892 0.6892 0.9649 1\n La La2 1 0.0055 0.0055 0.6252 1\n La La3 1 0.9848 0.9848 0.8731 1\n La La4 1 0.6702 0.6702 0.4605 1\n La La5 1 0.6527 0.6527 0.7047 1\n La La6 1 0.3368 0.3368 0.2933 1\n La La7 1 0.3304 0.3304 0.5384 1\n La La8 1 0.0045 0.0045 0.1263 1\n La La9 1 0.9963 0.9963 0.3734 1\n La La10 1 0.6631 0.6631 0.2073 1\n La La11 1 0.3362 0.3362 0.0399 1\n Mg Mg12 1 0.3116 0.3116 0.9193 1\n Mg Mg13 1 0.6783 0.6783 0.8276 1\n Mg Mg14 1 0.3492 0.3492 0.6608 1\n Ga Ga15 1 0.0038 0.0038 0.9998 1\n Ga Ga16 1 0.0009 0.0009 0.5000 1\n Ga Ga17 1 0.9778 0.9778 0.7542 1\n Ga Ga18 1 0.6664 0.6664 0.5846 1\n Ga Ga19 1 0.3333 0.3333 0.4162 1\n Ga Ga20 1 0.0000 0.0000 0.2499 1\n Ga Ga21 1 0.6664 0.6664 0.3335 1\n Ga Ga22 1 0.6681 0.6681 0.0847 1\n Ga Ga23 1 0.3334 0.3334 0.1669 1\n O O24 1 0.0269 0.5439 0.8700 1\n O O25 1 0.1439 0.6380 0.9669 1\n O O26 1 0.1276 0.1276 0.9458 1\n O O27 1 0.7178 0.2002 0.7007 1\n O O28 1 0.8096 0.2920 0.8004 1\n O O29 1 0.5439 0.0269 0.8700 1\n O O30 1 0.6380 0.1439 0.9669 1\n O O31 1 0.7957 0.7957 0.7717 1\n O O32 1 0.3633 0.8692 0.5334 1\n O O33 1 0.4617 0.9661 0.6360 1\n O O34 1 0.2002 0.7178 0.7007 1\n O O35 1 0.2920 0.8096 0.8004 1\n O O36 1 0.8573 0.8573 0.5561 1\n O O37 1 0.4773 0.4773 0.6068 1\n O O38 1 0.0317 0.5319 0.3670 1\n O O39 1 0.1347 0.6376 0.4657 1\n O O40 1 0.8692 0.3633 0.5334 1\n O O41 1 0.9661 0.4617 0.6360 1\n O O42 1 0.5282 0.5282 0.3891 1\n O O43 1 0.1398 0.1398 0.4440 1\n O O44 1 0.6992 0.1981 0.2002 1\n O O45 1 0.8016 0.3025 0.2994 1\n O O46 1 0.5319 0.0317 0.3670 1\n O O47 1 0.6376 0.1347 0.4657 1\n O O48 1 0.1950 0.1950 0.2224 1\n O O49 1 0.8058 0.8058 0.2778 1\n O O50 1 0.3695 0.8693 0.0349 1\n O O51 1 0.4696 0.9686 0.1334 1\n O O52 1 0.1981 0.6992 0.2002 1\n O O53 1 0.3025 0.8016 0.2994 1\n O O54 1 0.8611 0.8611 0.0545 1\n O O55 1 0.4728 0.4728 0.1113 1\n O O56 1 0.8693 0.3695 0.0349 1\n O O57 1 0.9686 0.4696 0.1334 1\n", + "output": "data_image0\n_chemical_formula_structural SrLa11Mg3Ga9O33\n_chemical_formula_sum \"Sr1 La11 Mg3 Ga9 O33\"\n_cell_length_a 5.5993\n_cell_length_b 5.5993\n_cell_length_c 27.3534\n_cell_angle_alpha 89.9491\n_cell_angle_beta 89.9491\n_cell_angle_gamma 59.7852\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.3272 0.3272 0.7975 1.0000\n La La1 1.0000 0.6892 0.6892 0.9649 1.0000\n La La2 1.0000 0.0055 0.0055 0.6252 1.0000\n La La3 1.0000 0.9848 0.9848 0.8731 1.0000\n La La4 1.0000 0.6702 0.6702 0.4605 1.0000\n La La5 1.0000 0.6527 0.6527 0.7047 1.0000\n La La6 1.0000 0.3368 0.3368 0.2933 1.0000\n La La7 1.0000 0.3304 0.3304 0.5384 1.0000\n La La8 1.0000 0.0045 0.0045 0.1263 1.0000\n La La9 1.0000 0.9963 0.9963 0.3734 1.0000\n La La10 1.0000 0.6631 0.6631 0.2073 1.0000\n La La11 1.0000 0.3362 0.3362 0.0399 1.0000\n Mg Mg1 1.0000 0.3116 0.3116 0.9193 1.0000\n Mg Mg2 1.0000 0.6783 0.6783 0.8276 1.0000\n Mg Mg3 1.0000 0.3492 0.3492 0.6608 1.0000\n Ga Ga1 1.0000 0.0038 0.0038 0.9998 1.0000\n Ga Ga2 1.0000 0.0009 0.0009 0.5000 1.0000\n Ga Ga3 1.0000 0.9778 0.9778 0.7542 1.0000\n Ga Ga4 1.0000 0.6664 0.6664 0.5846 1.0000\n Ga Ga5 1.0000 0.3333 0.3333 0.4162 1.0000\n Ga Ga6 1.0000 0.0000 0.0000 0.2499 1.0000\n Ga Ga7 1.0000 0.6664 0.6664 0.3335 1.0000\n Ga Ga8 1.0000 0.6681 0.6681 0.0847 1.0000\n Ga Ga9 1.0000 0.3334 0.3334 0.1669 1.0000\n O O1 1.0000 0.0269 0.5439 0.8700 1.0000\n O O2 1.0000 0.1439 0.6380 0.9669 1.0000\n O O3 1.0000 0.1276 0.1276 0.9458 1.0000\n O O4 1.0000 0.7178 0.2002 0.7007 1.0000\n O O5 1.0000 0.8096 0.2920 0.8004 1.0000\n O O6 1.0000 0.5439 0.0269 0.8700 1.0000\n O O7 1.0000 0.6380 0.1439 0.9669 1.0000\n O O8 1.0000 0.7957 0.7957 0.7717 1.0000\n O O9 1.0000 0.3633 0.8692 0.5334 1.0000\n O O10 1.0000 0.4617 0.9661 0.6360 1.0000\n O O11 1.0000 0.2002 0.7178 0.7007 1.0000\n O O12 1.0000 0.2920 0.8096 0.8004 1.0000\n O O13 1.0000 0.8573 0.8573 0.5561 1.0000\n O O14 1.0000 0.4773 0.4773 0.6068 1.0000\n O O15 1.0000 0.0317 0.5319 0.3670 1.0000\n O O16 1.0000 0.1347 0.6376 0.4657 1.0000\n O O17 1.0000 0.8692 0.3633 0.5334 1.0000\n O O18 1.0000 0.9661 0.4617 0.6360 1.0000\n O O19 1.0000 0.5282 0.5282 0.3891 1.0000\n O O20 1.0000 0.1398 0.1398 0.4440 1.0000\n O O21 1.0000 0.6992 0.1981 0.2002 1.0000\n O O22 1.0000 0.8016 0.3025 0.2994 1.0000\n O O23 1.0000 0.6376 0.1347 0.4657 1.0000\n O O24 1.0000 0.1950 0.1950 0.2224 1.0000\n O O25 1.0000 0.8058 0.8058 0.2778 1.0000\n O O26 1.0000 0.3695 0.8693 0.0349 1.0000\n O O27 1.0000 0.4696 0.9686 0.1334 1.0000\n O O28 1.0000 0.1981 0.6992 0.2002 1.0000\n O O29 1.0000 0.3025 0.8016 0.2994 1.0000\n O O30 1.0000 0.8611 0.8611 0.0545 1.0000\n O O31 1.0000 0.4728 0.4728 0.1113 1.0000\n O O32 1.0000 0.8693 0.3695 0.0349 1.0000\n O O33 1.0000 0.9686 0.4696 0.1334 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KLiSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2139\n_cell_length_b 5.2139\n_cell_length_c 8.8127\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSO4\n_chemical_formula_sum 'K2 Li2 S2 O8'\n_cell_volume 207.4739\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.1803 1\n K K1 1 0.0000 0.0000 0.6803 1\n Li Li2 1 0.3333 0.6667 0.4932 1\n Li Li3 1 0.6667 0.3333 0.9932 1\n S S4 1 0.3333 0.6667 0.8831 1\n S S5 1 0.6667 0.3333 0.3831 1\n O O6 1 0.9402 0.3395 0.4380 1\n O O7 1 0.6008 0.6605 0.9380 1\n O O8 1 0.6605 0.6008 0.4380 1\n O O9 1 0.3992 0.0598 0.4380 1\n O O10 1 0.3333 0.6667 0.7139 1\n O O11 1 0.6667 0.3333 0.2139 1\n O O12 1 0.3395 0.9402 0.9380 1\n O O13 1 0.0598 0.3992 0.9380 1\n", + "output": "data_image0\n_chemical_formula_structural K2Li2S2O7\n_chemical_formula_sum \"K2 Li2 S2 O7\"\n_cell_length_a 5.2139\n_cell_length_b 5.2139\n_cell_length_c 8.8127\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.1803 1.0000\n K K2 1.0000 0.0000 0.0000 0.6803 1.0000\n Li Li1 1.0000 0.3333 0.6667 0.4932 1.0000\n Li Li2 1.0000 0.6667 0.3333 0.9932 1.0000\n S S1 1.0000 0.3333 0.6667 0.8831 1.0000\n S S2 1.0000 0.6667 0.3333 0.3831 1.0000\n O O1 1.0000 0.9402 0.3395 0.4380 1.0000\n O O2 1.0000 0.6008 0.6605 0.9380 1.0000\n O O3 1.0000 0.6605 0.6008 0.4380 1.0000\n O O4 1.0000 0.3992 0.0598 0.4380 1.0000\n O O5 1.0000 0.3333 0.6667 0.7139 1.0000\n O O6 1.0000 0.3395 0.9402 0.9380 1.0000\n O O7 1.0000 0.0598 0.3992 0.9380 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti45Se16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4654\n_cell_length_b 16.4597\n_cell_length_c 17.7867\n_cell_angle_alpha 91.5683\n_cell_angle_beta 95.5901\n_cell_angle_gamma 90.0058\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti45Se16\n_chemical_formula_sum 'Ti45 Se16'\n_cell_volume 1009.3251\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.2721 0.3436 0.5440 1\n Ti Ti1 1 0.6586 0.9325 0.3150 1\n Ti Ti2 1 0.6480 0.5303 0.2877 1\n Ti Ti3 1 0.6227 0.3327 0.2431 1\n Ti Ti4 1 0.4409 0.4407 0.8809 1\n Ti Ti5 1 0.3585 0.4701 0.7131 1\n Ti Ti6 1 0.3812 0.6679 0.7565 1\n Ti Ti7 1 0.4734 0.6317 0.9423 1\n Ti Ti8 1 0.5679 0.1657 0.1342 1\n Ti Ti9 1 0.9656 0.9552 0.9265 1\n Ti Ti10 1 0.7334 0.6580 0.4561 1\n Ti Ti11 1 0.5617 0.5589 0.1188 1\n Ti Ti12 1 0.6978 0.0999 0.4010 1\n Ti Ti13 1 0.1344 0.0662 0.2685 1\n Ti Ti14 1 0.7402 0.8609 0.4735 1\n Ti Ti15 1 0.3027 0.9008 0.5990 1\n Ti Ti16 1 0.7821 0.0197 0.5620 1\n Ti Ti17 1 0.1849 0.2514 0.3728 1\n Ti Ti18 1 0.7820 0.4856 0.5590 1\n Ti Ti19 1 0.1839 0.7955 0.3598 1\n Ti Ti20 1 0.2620 0.1398 0.5265 1\n Ti Ti21 1 0.9948 0.7963 0.9861 1\n Ti Ti22 1 0.0924 0.8751 0.1786 1\n Ti Ti23 1 0.0008 0.5001 0.9997 1\n Ti Ti24 1 0.8977 0.3364 0.7939 1\n Ti Ti25 1 0.9128 0.1253 0.8211 1\n Ti Ti26 1 0.9157 0.5507 0.8275 1\n Ti Ti27 1 0.0882 0.4494 0.1730 1\n Ti Ti28 1 0.5232 0.9088 0.0424 1\n Ti Ti29 1 0.4350 0.8345 0.8657 1\n Ti Ti30 1 0.5289 0.3687 0.0578 1\n Ti Ti31 1 0.5547 0.7539 0.1047 1\n Ti Ti32 1 0.2932 0.6146 0.5796 1\n Ti Ti33 1 0.1067 0.6633 0.2061 1\n Ti Ti34 1 0.8215 0.2057 0.6400 1\n Ti Ti35 1 0.4473 0.2461 0.8951 1\n Ti Ti36 1 0.0074 0.2035 0.0135 1\n Ti Ti37 1 0.8683 0.9347 0.7302 1\n Ti Ti38 1 0.7117 0.3863 0.4206 1\n Ti Ti39 1 0.2236 0.5155 0.4409 1\n Ti Ti40 1 0.3450 0.0688 0.6839 1\n Ti Ti41 1 0.2188 0.9806 0.4372 1\n Ti Ti42 1 0.4803 0.0913 0.9564 1\n Ti Ti43 1 0.8180 0.7494 0.6278 1\n Ti Ti44 1 0.0384 0.0450 0.0724 1\n Se Se45 1 0.0294 0.6502 0.0540 1\n Se Se46 1 0.1796 0.6364 0.3472 1\n Se Se47 1 0.3765 0.2185 0.7499 1\n Se Se48 1 0.6387 0.1844 0.2790 1\n Se Se49 1 0.9726 0.3496 0.9462 1\n Se Se50 1 0.2636 0.7583 0.5185 1\n Se Se51 1 0.5894 0.9979 0.1749 1\n Se Se52 1 0.0709 0.2889 0.1405 1\n Se Se53 1 0.3642 0.8165 0.7211 1\n Se Se54 1 0.1615 0.4154 0.3185 1\n Se Se55 1 0.8437 0.5847 0.6818 1\n Se Se56 1 0.6290 0.7819 0.2499 1\n Se Se57 1 0.8274 0.3647 0.6530 1\n Se Se58 1 0.7395 0.2426 0.4821 1\n Se Se59 1 0.4147 0.0027 0.8238 1\n Se Se60 1 0.9320 0.7112 0.8592 1\n", + "output": "data_image0\n_chemical_formula_structural Ti44Se16\n_chemical_formula_sum \"Ti44 Se16\"\n_cell_length_a 3.4654\n_cell_length_b 16.4597\n_cell_length_c 17.7867\n_cell_angle_alpha 91.5683\n_cell_angle_beta 95.5901\n_cell_angle_gamma 90.0058\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.2721 0.3436 0.5440 1.0000\n Ti Ti2 1.0000 0.6586 0.9325 0.3150 1.0000\n Ti Ti3 1.0000 0.6480 0.5303 0.2877 1.0000\n Ti Ti4 1.0000 0.6227 0.3327 0.2431 1.0000\n Ti Ti5 1.0000 0.4409 0.4407 0.8809 1.0000\n Ti Ti6 1.0000 0.3585 0.4701 0.7131 1.0000\n Ti Ti7 1.0000 0.3812 0.6679 0.7565 1.0000\n Ti Ti8 1.0000 0.4734 0.6317 0.9423 1.0000\n Ti Ti9 1.0000 0.5679 0.1657 0.1342 1.0000\n Ti Ti10 1.0000 0.9656 0.9552 0.9265 1.0000\n Ti Ti11 1.0000 0.7334 0.6580 0.4561 1.0000\n Ti Ti12 1.0000 0.5617 0.5589 0.1188 1.0000\n Ti Ti13 1.0000 0.6978 0.0999 0.4010 1.0000\n Ti Ti14 1.0000 0.1344 0.0662 0.2685 1.0000\n Ti Ti15 1.0000 0.7402 0.8609 0.4735 1.0000\n Ti Ti16 1.0000 0.3027 0.9008 0.5990 1.0000\n Ti Ti17 1.0000 0.7821 0.0197 0.5620 1.0000\n Ti Ti18 1.0000 0.1849 0.2514 0.3728 1.0000\n Ti Ti19 1.0000 0.7820 0.4856 0.5590 1.0000\n Ti Ti20 1.0000 0.1839 0.7955 0.3598 1.0000\n Ti Ti21 1.0000 0.2620 0.1398 0.5265 1.0000\n Ti Ti22 1.0000 0.9948 0.7963 0.9862 1.0000\n Ti Ti23 1.0000 0.0924 0.8751 0.1786 1.0000\n Ti Ti24 1.0000 0.0008 0.5001 0.9997 1.0000\n Ti Ti25 1.0000 0.8977 0.3364 0.7939 1.0000\n Ti Ti26 1.0000 0.9128 0.1253 0.8211 1.0000\n Ti Ti27 1.0000 0.9157 0.5507 0.8275 1.0000\n Ti Ti28 1.0000 0.0882 0.4494 0.1730 1.0000\n Ti Ti29 1.0000 0.5232 0.9088 0.0424 1.0000\n Ti Ti30 1.0000 0.5289 0.3687 0.0578 1.0000\n Ti Ti31 1.0000 0.5547 0.7539 0.1047 1.0000\n Ti Ti32 1.0000 0.2932 0.6146 0.5796 1.0000\n Ti Ti33 1.0000 0.1067 0.6633 0.2061 1.0000\n Ti Ti34 1.0000 0.8215 0.2057 0.6400 1.0000\n Ti Ti35 1.0000 0.4473 0.2461 0.8951 1.0000\n Ti Ti36 1.0000 0.0074 0.2035 0.0135 1.0000\n Ti Ti37 1.0000 0.8683 0.9347 0.7302 1.0000\n Ti Ti38 1.0000 0.7117 0.3863 0.4206 1.0000\n Ti Ti39 1.0000 0.2236 0.5155 0.4409 1.0000\n Ti Ti40 1.0000 0.3450 0.0688 0.6839 1.0000\n Ti Ti41 1.0000 0.2188 0.9806 0.4372 1.0000\n Ti Ti42 1.0000 0.4803 0.0913 0.9564 1.0000\n Ti Ti43 1.0000 0.8180 0.7494 0.6278 1.0000\n Ti Ti44 1.0000 0.0384 0.0450 0.0724 1.0000\n Se Se1 1.0000 0.0294 0.6502 0.0540 1.0000\n Se Se2 1.0000 0.1796 0.6364 0.3472 1.0000\n Se Se3 1.0000 0.3765 0.2185 0.7499 1.0000\n Se Se4 1.0000 0.6387 0.1844 0.2790 1.0000\n Se Se5 1.0000 0.9726 0.3496 0.9462 1.0000\n Se Se6 1.0000 0.2636 0.7583 0.5185 1.0000\n Se Se7 1.0000 0.5894 0.9979 0.1749 1.0000\n Se Se8 1.0000 0.0709 0.2889 0.1405 1.0000\n Se Se9 1.0000 0.3642 0.8165 0.7211 1.0000\n Se Se10 1.0000 0.1615 0.4154 0.3185 1.0000\n Se Se11 1.0000 0.8437 0.5847 0.6818 1.0000\n Se Se12 1.0000 0.6290 0.7819 0.2499 1.0000\n Se Se13 1.0000 0.8274 0.3647 0.6530 1.0000\n Se Se14 1.0000 0.7395 0.2426 0.4821 1.0000\n Se Se15 1.0000 0.4147 0.0027 0.8238 1.0000\n Se Se16 1.0000 0.9320 0.7112 0.8592 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Bi4O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8134\n_cell_length_b 7.8134\n_cell_length_c 5.6850\n_cell_angle_alpha 83.9545\n_cell_angle_beta 83.9545\n_cell_angle_gamma 88.9846\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi4O5\n_chemical_formula_sum 'Bi8 O10'\n_cell_volume 343.2116\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.1989 0.5411 0.7450 1\n Bi Bi1 1 0.2359 0.0310 0.7587 1\n Bi Bi2 1 0.7666 0.9620 0.7017 1\n Bi Bi3 1 0.7122 0.4408 0.7975 1\n Bi Bi4 1 0.0310 0.2359 0.2587 1\n Bi Bi5 1 0.4408 0.7122 0.2975 1\n Bi Bi6 1 0.5411 0.1989 0.2450 1\n Bi Bi7 1 0.9620 0.7666 0.2017 1\n O O8 1 0.2408 0.7639 0.0003 1\n O O9 1 0.9780 0.0223 0.9697 1\n O O10 1 0.4857 0.5401 0.6436 1\n O O11 1 0.1688 0.2919 0.5559 1\n O O12 1 0.6965 0.8644 0.3607 1\n O O13 1 0.7639 0.2408 0.5003 1\n O O14 1 0.0223 0.9780 0.4697 1\n O O15 1 0.5401 0.4857 0.1436 1\n O O16 1 0.2919 0.1688 0.0559 1\n O O17 1 0.8644 0.6965 0.8607 1\n", + "output": "data_image0\n_chemical_formula_structural Bi7O10\n_chemical_formula_sum \"Bi7 O10\"\n_cell_length_a 7.8134\n_cell_length_b 7.8134\n_cell_length_c 5.6850\n_cell_angle_alpha 83.9545\n_cell_angle_beta 83.9545\n_cell_angle_gamma 88.9846\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.1989 0.5411 0.7450 1.0000\n Bi Bi2 1.0000 0.2359 0.0310 0.7587 1.0000\n Bi Bi3 1.0000 0.7122 0.4408 0.7975 1.0000\n Bi Bi4 1.0000 0.0310 0.2359 0.2587 1.0000\n Bi Bi5 1.0000 0.4408 0.7122 0.2975 1.0000\n Bi Bi6 1.0000 0.5411 0.1989 0.2450 1.0000\n Bi Bi7 1.0000 0.9620 0.7666 0.2017 1.0000\n O O1 1.0000 0.2408 0.7639 0.0003 1.0000\n O O2 1.0000 0.9780 0.0223 0.9697 1.0000\n O O3 1.0000 0.4857 0.5401 0.6436 1.0000\n O O4 1.0000 0.1688 0.2919 0.5559 1.0000\n O O5 1.0000 0.6965 0.8644 0.3607 1.0000\n O O6 1.0000 0.7639 0.2408 0.5003 1.0000\n O O7 1.0000 0.0223 0.9780 0.4697 1.0000\n O O8 1.0000 0.5401 0.4857 0.1436 1.0000\n O O9 1.0000 0.2919 0.1688 0.0559 1.0000\n O O10 1.0000 0.8644 0.6965 0.8607 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cu9S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7251\n_cell_length_b 7.7690\n_cell_length_c 8.7034\n_cell_angle_alpha 77.1416\n_cell_angle_beta 75.0288\n_cell_angle_gamma 73.2992\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu9S5\n_chemical_formula_sum 'Cu18 S10'\n_cell_volume 415.3199\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0464 0.4544 0.1501 1\n Cu Cu1 1 0.9538 0.0520 0.8499 1\n Cu Cu2 1 0.0462 0.9480 0.1501 1\n Cu Cu3 1 0.1515 0.3494 0.4535 1\n Cu Cu4 1 0.9536 0.5456 0.8499 1\n Cu Cu5 1 0.4457 0.5548 0.3476 1\n Cu Cu6 1 0.3477 0.6519 0.0436 1\n Cu Cu7 1 0.2563 0.7494 0.7447 1\n Cu Cu8 1 0.1509 0.8489 0.4488 1\n Cu Cu9 1 0.6505 0.8489 0.9542 1\n Cu Cu10 1 0.5460 0.9535 0.6508 1\n Cu Cu11 1 0.4540 0.0465 0.3492 1\n Cu Cu12 1 0.8491 0.1511 0.5512 1\n Cu Cu13 1 0.3495 0.1511 0.0458 1\n Cu Cu14 1 0.6523 0.3481 0.9564 1\n Cu Cu15 1 0.5543 0.4452 0.6524 1\n Cu Cu16 1 0.8485 0.6506 0.5465 1\n Cu Cu17 1 0.7437 0.2506 0.2553 1\n S S18 1 0.8987 0.8500 0.7006 1\n S S19 1 0.9026 0.3497 0.6995 1\n S S20 1 0.0974 0.6503 0.3005 1\n S S21 1 0.2995 0.9530 0.8996 1\n S S22 1 0.1013 0.1500 0.2994 1\n S S23 1 0.4976 0.2501 0.5017 1\n S S24 1 0.2987 0.4481 0.8990 1\n S S25 1 0.7013 0.5519 0.1010 1\n S S26 1 0.5024 0.7499 0.4983 1\n S S27 1 0.7005 0.0470 0.1004 1\n", + "output": "data_image0\n_chemical_formula_structural Cu17S10\n_chemical_formula_sum \"Cu17 S10\"\n_cell_length_a 6.7251\n_cell_length_b 7.7690\n_cell_length_c 8.7034\n_cell_angle_alpha 77.1416\n_cell_angle_beta 75.0288\n_cell_angle_gamma 73.2992\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1.0000 0.9538 0.0520 0.8499 1.0000\n Cu Cu2 1.0000 0.0462 0.9480 0.1501 1.0000\n Cu Cu3 1.0000 0.1515 0.3494 0.4535 1.0000\n Cu Cu4 1.0000 0.9536 0.5456 0.8499 1.0000\n Cu Cu5 1.0000 0.4457 0.5548 0.3476 1.0000\n Cu Cu6 1.0000 0.3477 0.6519 0.0436 1.0000\n Cu Cu7 1.0000 0.2563 0.7494 0.7447 1.0000\n Cu Cu8 1.0000 0.1509 0.8489 0.4488 1.0000\n Cu Cu9 1.0000 0.6505 0.8489 0.9542 1.0000\n Cu Cu10 1.0000 0.5460 0.9535 0.6508 1.0000\n Cu Cu11 1.0000 0.4540 0.0465 0.3492 1.0000\n Cu Cu12 1.0000 0.8491 0.1511 0.5512 1.0000\n Cu Cu13 1.0000 0.3495 0.1511 0.0458 1.0000\n Cu Cu14 1.0000 0.6523 0.3481 0.9564 1.0000\n Cu Cu15 1.0000 0.5543 0.4452 0.6524 1.0000\n Cu Cu16 1.0000 0.8485 0.6506 0.5465 1.0000\n Cu Cu17 1.0000 0.7437 0.2506 0.2553 1.0000\n S S1 1.0000 0.8987 0.8500 0.7006 1.0000\n S S2 1.0000 0.9026 0.3497 0.6995 1.0000\n S S3 1.0000 0.0974 0.6503 0.3005 1.0000\n S S4 1.0000 0.2995 0.9530 0.8996 1.0000\n S S5 1.0000 0.1013 0.1500 0.2994 1.0000\n S S6 1.0000 0.4976 0.2501 0.5017 1.0000\n S S7 1.0000 0.2987 0.4481 0.8990 1.0000\n S S8 1.0000 0.7013 0.5519 0.1010 1.0000\n S S9 1.0000 0.5024 0.7499 0.4983 1.0000\n S S10 1.0000 0.7005 0.0470 0.1004 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 64 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sc22Fe7S40\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4232\n_cell_length_b 7.3880\n_cell_length_c 36.4908\n_cell_angle_alpha 60.1837\n_cell_angle_beta 60.2727\n_cell_angle_gamma 60.7052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc22Fe7S40\n_chemical_formula_sum 'Sc22 Fe7 S40'\n_cell_volume 1427.4252\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.4585 0.0249 0.9968 1\n Sc Sc1 1 0.5038 0.0143 0.0975 1\n Sc Sc2 1 0.4626 0.0111 0.2027 1\n Sc Sc3 1 0.5046 0.4939 0.0977 1\n Sc Sc4 1 0.5030 0.4923 0.2022 1\n Sc Sc5 1 0.5031 0.0119 0.2991 1\n Sc Sc6 1 0.4518 0.0171 0.4067 1\n Sc Sc7 1 0.0098 0.4981 0.0982 1\n Sc Sc8 1 0.5028 0.4913 0.2992 1\n Sc Sc9 1 0.5096 0.4796 0.4047 1\n Sc Sc10 1 0.9973 0.4609 0.6046 1\n Sc Sc11 1 0.0031 0.5017 0.7001 1\n Sc Sc12 1 0.5072 0.4889 0.4968 1\n Sc Sc13 1 0.0050 0.4968 0.3006 1\n Sc Sc14 1 0.4968 0.5006 0.6029 1\n Sc Sc15 1 -0.0013 0.4599 0.8045 1\n Sc Sc16 1 0.4675 0.0017 0.8031 1\n Sc Sc17 1 0.0061 0.5006 0.9014 1\n Sc Sc18 1 0.4670 0.9967 0.6044 1\n Sc Sc19 1 0.0090 0.4993 0.4967 1\n Sc Sc20 1 0.4974 0.4997 0.8023 1\n Sc Sc21 1 0.5040 0.4995 0.9995 1\n Fe Fe22 1 0.9117 0.8655 0.1720 1\n Fe Fe23 1 0.9139 0.8540 0.3745 1\n Fe Fe24 1 0.4940 0.4971 0.6975 1\n Fe Fe25 1 0.9121 0.9060 0.5691 1\n Fe Fe26 1 0.4835 0.4893 0.9005 1\n Fe Fe27 1 0.9166 0.9085 0.7699 1\n Fe Fe28 1 0.9275 0.8567 0.9705 1\n S S29 1 0.2503 0.2535 0.0505 1\n S S30 1 0.2485 0.7430 0.0503 1\n S S31 1 0.2472 0.2559 0.1485 1\n S S32 1 0.7333 0.2567 0.0506 1\n S S33 1 0.2473 0.2562 0.2509 1\n S S34 1 0.2834 0.7392 0.1477 1\n S S35 1 0.2476 0.7403 0.2512 1\n S S36 1 0.7460 0.7537 0.0495 1\n S S37 1 0.2480 0.2548 0.3488 1\n S S38 1 0.7425 0.2476 0.1508 1\n S S39 1 0.7354 0.2570 0.2505 1\n S S40 1 0.7415 0.7558 0.1509 1\n S S41 1 0.2416 0.2642 0.4501 1\n S S42 1 0.2848 0.7424 0.3469 1\n S S43 1 0.7420 0.7553 0.2495 1\n S S44 1 0.2456 0.7446 0.4507 1\n S S45 1 0.7445 0.2453 0.3506 1\n S S46 1 0.2457 0.2511 0.5502 1\n S S47 1 0.7431 0.7569 0.3502 1\n S S48 1 0.7353 0.2668 0.4503 1\n S S49 1 0.2487 0.2528 0.6513 1\n S S50 1 0.2655 0.7225 0.5515 1\n S S51 1 0.2482 0.7399 0.6527 1\n S S52 1 0.7332 0.2700 0.5505 1\n S S53 1 0.7377 0.7617 0.4492 1\n S S54 1 0.2515 0.2557 0.7487 1\n S S55 1 0.7214 0.2665 0.6542 1\n S S56 1 0.7554 0.7497 0.5527 1\n S S57 1 0.2504 0.2533 0.8506 1\n S S58 1 0.2741 0.7163 0.7481 1\n S S59 1 0.7567 0.7497 0.6473 1\n S S60 1 0.2531 0.2692 0.9461 1\n S S61 1 0.2505 0.7412 0.8514 1\n S S62 1 0.7283 0.2738 0.7481 1\n S S63 1 0.7579 0.7494 0.7520 1\n S S64 1 0.7193 0.2717 0.8540 1\n S S65 1 0.2928 0.7236 0.9441 1\n S S66 1 0.7450 0.2465 0.9498 1\n S S67 1 0.7596 0.7486 0.8465 1\n S S68 1 0.7440 0.7547 0.9519 1\n", + "output": "data_image0\n_chemical_formula_structural Sc22Fe7S39\n_chemical_formula_sum \"Sc22 Fe7 S39\"\n_cell_length_a 7.4232\n_cell_length_b 7.3880\n_cell_length_c 36.4908\n_cell_angle_alpha 60.1837\n_cell_angle_beta 60.2727\n_cell_angle_gamma 60.7052\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1.0000 0.4585 0.0249 0.9968 1.0000\n Sc Sc2 1.0000 0.5038 0.0143 0.0975 1.0000\n Sc Sc3 1.0000 0.4626 0.0111 0.2027 1.0000\n Sc Sc4 1.0000 0.5046 0.4939 0.0977 1.0000\n Sc Sc5 1.0000 0.5030 0.4923 0.2022 1.0000\n Sc Sc6 1.0000 0.5031 0.0119 0.2991 1.0000\n Sc Sc7 1.0000 0.4518 0.0171 0.4067 1.0000\n Sc Sc8 1.0000 0.0098 0.4981 0.0982 1.0000\n Sc Sc9 1.0000 0.5028 0.4913 0.2992 1.0000\n Sc Sc10 1.0000 0.5096 0.4796 0.4047 1.0000\n Sc Sc11 1.0000 0.9973 0.4609 0.6046 1.0000\n Sc Sc12 1.0000 0.0031 0.5017 0.7001 1.0000\n Sc Sc13 1.0000 0.5072 0.4889 0.4968 1.0000\n Sc Sc14 1.0000 0.0050 0.4968 0.3006 1.0000\n Sc Sc15 1.0000 0.4968 0.5006 0.6029 1.0000\n Sc Sc16 1.0000 0.9987 0.4599 0.8045 1.0000\n Sc Sc17 1.0000 0.4675 0.0017 0.8031 1.0000\n Sc Sc18 1.0000 0.0061 0.5006 0.9014 1.0000\n Sc Sc19 1.0000 0.4670 0.9967 0.6044 1.0000\n Sc Sc20 1.0000 0.0090 0.4993 0.4967 1.0000\n Sc Sc21 1.0000 0.4974 0.4997 0.8023 1.0000\n Sc Sc22 1.0000 0.5040 0.4995 0.9995 1.0000\n Fe Fe1 1.0000 0.9117 0.8655 0.1720 1.0000\n Fe Fe2 1.0000 0.9139 0.8540 0.3745 1.0000\n Fe Fe3 1.0000 0.4940 0.4971 0.6975 1.0000\n Fe Fe4 1.0000 0.9121 0.9060 0.5691 1.0000\n Fe Fe5 1.0000 0.4835 0.4893 0.9005 1.0000\n Fe Fe6 1.0000 0.9166 0.9085 0.7699 1.0000\n Fe Fe7 1.0000 0.9275 0.8567 0.9705 1.0000\n S S1 1.0000 0.2503 0.2535 0.0505 1.0000\n S S2 1.0000 0.2485 0.7430 0.0503 1.0000\n S S3 1.0000 0.2472 0.2559 0.1485 1.0000\n S S4 1.0000 0.7333 0.2567 0.0506 1.0000\n S S5 1.0000 0.2473 0.2562 0.2509 1.0000\n S S6 1.0000 0.2834 0.7392 0.1477 1.0000\n S S7 1.0000 0.2476 0.7403 0.2512 1.0000\n S S8 1.0000 0.7460 0.7537 0.0495 1.0000\n S S9 1.0000 0.2480 0.2548 0.3488 1.0000\n S S10 1.0000 0.7425 0.2476 0.1508 1.0000\n S S11 1.0000 0.7354 0.2570 0.2505 1.0000\n S S12 1.0000 0.7415 0.7558 0.1509 1.0000\n S S13 1.0000 0.2416 0.2642 0.4501 1.0000\n S S14 1.0000 0.2848 0.7424 0.3469 1.0000\n S S15 1.0000 0.7420 0.7553 0.2495 1.0000\n S S16 1.0000 0.2456 0.7446 0.4507 1.0000\n S S17 1.0000 0.7445 0.2453 0.3506 1.0000\n S S18 1.0000 0.2457 0.2511 0.5502 1.0000\n S S19 1.0000 0.7431 0.7569 0.3502 1.0000\n S S20 1.0000 0.7353 0.2668 0.4503 1.0000\n S S21 1.0000 0.2487 0.2528 0.6513 1.0000\n S S22 1.0000 0.2655 0.7225 0.5515 1.0000\n S S23 1.0000 0.2482 0.7399 0.6527 1.0000\n S S24 1.0000 0.7332 0.2700 0.5505 1.0000\n S S25 1.0000 0.7377 0.7617 0.4492 1.0000\n S S26 1.0000 0.2515 0.2557 0.7487 1.0000\n S S27 1.0000 0.7214 0.2665 0.6542 1.0000\n S S28 1.0000 0.7554 0.7497 0.5527 1.0000\n S S29 1.0000 0.2504 0.2533 0.8506 1.0000\n S S30 1.0000 0.2741 0.7163 0.7481 1.0000\n S S31 1.0000 0.7567 0.7497 0.6473 1.0000\n S S32 1.0000 0.2531 0.2692 0.9461 1.0000\n S S33 1.0000 0.2505 0.7412 0.8514 1.0000\n S S34 1.0000 0.7283 0.2738 0.7481 1.0000\n S S35 1.0000 0.7579 0.7494 0.7520 1.0000\n S S36 1.0000 0.2928 0.7236 0.9441 1.0000\n S S37 1.0000 0.7450 0.2465 0.9498 1.0000\n S S38 1.0000 0.7596 0.7486 0.8465 1.0000\n S S39 1.0000 0.7440 0.7547 0.9519 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0666\n_cell_length_b 6.0666\n_cell_length_c 23.5977\n_cell_angle_alpha 61.0052\n_cell_angle_beta 61.0052\n_cell_angle_gamma 58.8194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2CuO4\n_chemical_formula_sum 'Fe16 Cu8 O32'\n_cell_volume 617.3658\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.9995 0.9995 0.0008 1\n Fe Fe1 1 0.0082 0.0082 0.2479 1\n Fe Fe2 1 0.1300 0.6211 0.1568 1\n Fe Fe3 1 0.6191 0.6191 0.0348 1\n Fe Fe4 1 0.0197 0.0197 0.4942 1\n Fe Fe5 1 0.6211 0.1300 0.1568 1\n Fe Fe6 1 0.1317 0.6341 0.4050 1\n Fe Fe7 1 0.0117 0.0117 0.7474 1\n Fe Fe8 1 0.6272 0.6272 0.2814 1\n Fe Fe9 1 0.2360 0.2360 0.5662 1\n Fe Fe10 1 0.6341 0.1317 0.4050 1\n Fe Fe11 1 0.1275 0.6265 0.6551 1\n Fe Fe12 1 0.2327 0.2327 0.8152 1\n Fe Fe13 1 0.6265 0.1275 0.6551 1\n Fe Fe14 1 0.1229 0.6141 0.9067 1\n Fe Fe15 1 0.6141 0.1229 0.9067 1\n Cu Cu16 1 0.2438 0.2438 0.0640 1\n Cu Cu17 1 0.2463 0.2463 0.3150 1\n Cu Cu18 1 0.6202 0.6202 0.1575 1\n Cu Cu19 1 0.6300 0.6300 0.4041 1\n Cu Cu20 1 0.6276 0.6276 0.5296 1\n Cu Cu21 1 0.6252 0.6252 0.6568 1\n Cu Cu22 1 0.6226 0.6226 0.7818 1\n Cu Cu23 1 0.6172 0.6172 0.9075 1\n O O24 1 0.3864 0.3864 0.0953 1\n O O25 1 0.3803 0.3803 0.2133 1\n O O26 1 0.3729 0.8417 0.0985 1\n O O27 1 0.8417 0.3729 0.0985 1\n O O28 1 0.3986 0.8764 0.2166 1\n O O29 1 0.3954 0.3954 0.3436 1\n O O30 1 0.3626 0.3626 0.4687 1\n O O31 1 0.3913 0.8467 0.3473 1\n O O32 1 0.8708 0.8708 0.0985 1\n O O33 1 0.8764 0.3986 0.2166 1\n O O34 1 0.8467 0.3913 0.3473 1\n O O35 1 0.8653 0.8653 0.2195 1\n O O36 1 0.4171 0.8770 0.4616 1\n O O37 1 0.3589 0.3589 0.6017 1\n O O38 1 0.3627 0.3627 0.7173 1\n O O39 1 0.3823 0.8397 0.5964 1\n O O40 1 0.8948 0.8948 0.3440 1\n O O41 1 0.8770 0.4171 0.4616 1\n O O42 1 0.8397 0.3823 0.5964 1\n O O43 1 0.8958 0.8958 0.4598 1\n O O44 1 0.4067 0.8674 0.7161 1\n O O45 1 0.3575 0.3575 0.8507 1\n O O46 1 0.3723 0.3723 0.9630 1\n O O47 1 0.3712 0.8404 0.8475 1\n O O48 1 0.8894 0.8894 0.5933 1\n O O49 1 0.8674 0.4067 0.7161 1\n O O50 1 0.8876 0.8876 0.7113 1\n O O51 1 0.8404 0.3712 0.8475 1\n O O52 1 0.3948 0.8646 0.9674 1\n O O53 1 0.8646 0.3948 0.9674 1\n O O54 1 0.8763 0.8763 0.8467 1\n O O55 1 0.8603 0.8603 0.9692 1\n", + "output": "data_image0\n_chemical_formula_structural Fe16Cu7O32\n_chemical_formula_sum \"Fe16 Cu7 O32\"\n_cell_length_a 6.0666\n_cell_length_b 6.0666\n_cell_length_c 23.5977\n_cell_angle_alpha 61.0052\n_cell_angle_beta 61.0052\n_cell_angle_gamma 58.8194\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.9995 0.9995 0.0008 1.0000\n Fe Fe2 1.0000 0.0082 0.0082 0.2479 1.0000\n Fe Fe3 1.0000 0.1300 0.6211 0.1568 1.0000\n Fe Fe4 1.0000 0.6191 0.6191 0.0348 1.0000\n Fe Fe5 1.0000 0.0197 0.0197 0.4942 1.0000\n Fe Fe6 1.0000 0.6211 0.1300 0.1568 1.0000\n Fe Fe7 1.0000 0.1317 0.6341 0.4050 1.0000\n Fe Fe8 1.0000 0.0117 0.0117 0.7474 1.0000\n Fe Fe9 1.0000 0.6272 0.6272 0.2814 1.0000\n Fe Fe10 1.0000 0.2360 0.2360 0.5662 1.0000\n Fe Fe11 1.0000 0.6341 0.1317 0.4050 1.0000\n Fe Fe12 1.0000 0.1275 0.6265 0.6551 1.0000\n Fe Fe13 1.0000 0.2327 0.2327 0.8152 1.0000\n Fe Fe14 1.0000 0.6265 0.1275 0.6551 1.0000\n Fe Fe15 1.0000 0.1229 0.6141 0.9067 1.0000\n Fe Fe16 1.0000 0.6141 0.1229 0.9067 1.0000\n Cu Cu1 1.0000 0.2463 0.2463 0.3150 1.0000\n Cu Cu2 1.0000 0.6202 0.6202 0.1575 1.0000\n Cu Cu3 1.0000 0.6300 0.6300 0.4041 1.0000\n Cu Cu4 1.0000 0.6276 0.6276 0.5296 1.0000\n Cu Cu5 1.0000 0.6252 0.6252 0.6568 1.0000\n Cu Cu6 1.0000 0.6226 0.6226 0.7818 1.0000\n Cu Cu7 1.0000 0.6172 0.6172 0.9075 1.0000\n O O1 1.0000 0.3864 0.3864 0.0953 1.0000\n O O2 1.0000 0.3803 0.3803 0.2133 1.0000\n O O3 1.0000 0.3729 0.8417 0.0985 1.0000\n O O4 1.0000 0.8417 0.3729 0.0985 1.0000\n O O5 1.0000 0.3986 0.8764 0.2166 1.0000\n O O6 1.0000 0.3954 0.3954 0.3436 1.0000\n O O7 1.0000 0.3627 0.3627 0.4687 1.0000\n O O8 1.0000 0.3913 0.8467 0.3473 1.0000\n O O9 1.0000 0.8708 0.8708 0.0985 1.0000\n O O10 1.0000 0.8764 0.3986 0.2166 1.0000\n O O11 1.0000 0.8467 0.3913 0.3473 1.0000\n O O12 1.0000 0.8653 0.8653 0.2195 1.0000\n O O13 1.0000 0.4171 0.8770 0.4616 1.0000\n O O14 1.0000 0.3589 0.3589 0.6017 1.0000\n O O15 1.0000 0.3627 0.3627 0.7173 1.0000\n O O16 1.0000 0.3823 0.8397 0.5964 1.0000\n O O17 1.0000 0.8948 0.8948 0.3440 1.0000\n O O18 1.0000 0.8770 0.4171 0.4616 1.0000\n O O19 1.0000 0.8397 0.3823 0.5964 1.0000\n O O20 1.0000 0.8958 0.8958 0.4598 1.0000\n O O21 1.0000 0.4067 0.8674 0.7161 1.0000\n O O22 1.0000 0.3575 0.3575 0.8507 1.0000\n O O23 1.0000 0.3723 0.3723 0.9630 1.0000\n O O24 1.0000 0.3712 0.8404 0.8475 1.0000\n O O25 1.0000 0.8894 0.8894 0.5933 1.0000\n O O26 1.0000 0.8674 0.4067 0.7161 1.0000\n O O27 1.0000 0.8876 0.8876 0.7113 1.0000\n O O28 1.0000 0.8404 0.3712 0.8475 1.0000\n O O29 1.0000 0.3948 0.8646 0.9674 1.0000\n O O30 1.0000 0.8646 0.3948 0.9674 1.0000\n O O31 1.0000 0.8763 0.8763 0.8467 1.0000\n O O32 1.0000 0.8603 0.8603 0.9692 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2648\n_cell_length_b 6.0018\n_cell_length_c 6.0028\n_cell_angle_alpha 63.7928\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMoO2\n_chemical_formula_sum 'Li4 Mo4 O8'\n_cell_volume 170.1806\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0035 0.2522 0.2517 1\n Li Li1 1 0.4965 0.2522 0.7517 1\n Li Li2 1 0.5035 0.7478 0.2483 1\n Li Li3 1 0.9965 0.7478 0.7483 1\n Mo Mo4 1 0.5016 0.2498 0.2498 1\n Mo Mo5 1 0.9984 0.2498 0.7498 1\n Mo Mo6 1 0.0016 0.7502 0.2502 1\n Mo Mo7 1 0.4984 0.7502 0.7502 1\n O O8 1 0.7671 0.4159 0.4144 1\n O O9 1 0.2664 0.0857 0.5841 1\n O O10 1 0.2671 0.5841 0.0856 1\n O O11 1 0.7664 0.9143 0.9159 1\n O O12 1 0.2336 0.0857 0.0841 1\n O O13 1 0.7329 0.4159 0.9144 1\n O O14 1 0.7336 0.9143 0.4159 1\n O O15 1 0.2329 0.5841 0.5856 1\n", + "output": "data_image0\n_chemical_formula_structural Li3Mo4O8\n_chemical_formula_sum \"Li3 Mo4 O8\"\n_cell_length_a 5.2648\n_cell_length_b 6.0018\n_cell_length_c 6.0028\n_cell_angle_alpha 63.7928\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0035 0.2522 0.2517 1.0000\n Li Li2 1.0000 0.4965 0.2522 0.7517 1.0000\n Li Li3 1.0000 0.5035 0.7478 0.2483 1.0000\n Mo Mo1 1.0000 0.5016 0.2498 0.2498 1.0000\n Mo Mo2 1.0000 0.9984 0.2498 0.7498 1.0000\n Mo Mo3 1.0000 0.0016 0.7502 0.2502 1.0000\n Mo Mo4 1.0000 0.4984 0.7502 0.7502 1.0000\n O O1 1.0000 0.7671 0.4159 0.4144 1.0000\n O O2 1.0000 0.2664 0.0857 0.5841 1.0000\n O O3 1.0000 0.2671 0.5841 0.0856 1.0000\n O O4 1.0000 0.7664 0.9143 0.9159 1.0000\n O O5 1.0000 0.2336 0.0857 0.0841 1.0000\n O O6 1.0000 0.7329 0.4159 0.9144 1.0000\n O O7 1.0000 0.7336 0.9143 0.4159 1.0000\n O O8 1.0000 0.2329 0.5841 0.5856 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La2NiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0775\n_cell_length_b 7.0775\n_cell_length_c 7.3432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 147.4632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2NiO4\n_chemical_formula_sum 'La4 Ni2 O8'\n_cell_volume 197.8322\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2836 0.7164 0.1444 1\n La La1 1 0.7164 0.2836 0.6444 1\n La La2 1 0.0531 0.9469 0.3477 1\n La La3 1 0.9469 0.0531 0.8477 1\n Ni Ni4 1 0.6095 0.3905 0.0372 1\n Ni Ni5 1 0.3905 0.6095 0.5372 1\n O O6 1 0.5432 0.4568 0.6357 1\n O O7 1 0.7662 0.2338 0.9833 1\n O O8 1 0.3535 0.6465 0.7925 1\n O O9 1 0.2338 0.7662 0.4833 1\n O O10 1 0.6465 0.3535 0.2925 1\n O O11 1 0.8976 0.1024 0.4964 1\n O O12 1 0.4568 0.5432 0.1357 1\n O O13 1 0.1024 0.8976 0.9964 1\n", + "output": "data_image0\n_chemical_formula_structural La4Ni2O7\n_chemical_formula_sum \"La4 Ni2 O7\"\n_cell_length_a 7.0775\n_cell_length_b 7.0775\n_cell_length_c 7.3432\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 147.4632\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2836 0.7164 0.1444 1.0000\n La La2 1.0000 0.7164 0.2836 0.6444 1.0000\n La La3 1.0000 0.0531 0.9469 0.3477 1.0000\n La La4 1.0000 0.9469 0.0531 0.8477 1.0000\n Ni Ni1 1.0000 0.6095 0.3905 0.0372 1.0000\n Ni Ni2 1.0000 0.3905 0.6095 0.5372 1.0000\n O O1 1.0000 0.5432 0.4568 0.6357 1.0000\n O O2 1.0000 0.7662 0.2338 0.9833 1.0000\n O O3 1.0000 0.2338 0.7662 0.4833 1.0000\n O O4 1.0000 0.6465 0.3535 0.2925 1.0000\n O O5 1.0000 0.8976 0.1024 0.4964 1.0000\n O O6 1.0000 0.4568 0.5432 0.1357 1.0000\n O O7 1.0000 0.1024 0.8976 0.9964 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NdAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0344\n_cell_length_b 4.0344\n_cell_length_c 18.1370\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2705\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdAsSe\n_chemical_formula_sum 'Nd4 As4 Se4'\n_cell_volume 295.1984\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2440 0.2440 0.1396 1\n Nd Nd1 1 0.2560 0.2560 0.6396 1\n Nd Nd2 1 0.7560 0.7560 0.8604 1\n Nd Nd3 1 0.7440 0.7440 0.3604 1\n As As4 1 0.7805 0.2195 0.5000 1\n As As5 1 0.7195 0.2805 0.0000 1\n As As6 1 0.2195 0.7805 0.5000 1\n As As7 1 0.2805 0.7195 0.0000 1\n Se Se8 1 0.2461 0.2461 0.3127 1\n Se Se9 1 0.2539 0.2539 0.8127 1\n Se Se10 1 0.7539 0.7539 0.6873 1\n Se Se11 1 0.7461 0.7461 0.1873 1\n", + "output": "data_image0\n_chemical_formula_structural Nd3As4Se4\n_chemical_formula_sum \"Nd3 As4 Se4\"\n_cell_length_a 4.0344\n_cell_length_b 4.0344\n_cell_length_c 18.1370\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.2705\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2560 0.2560 0.6396 1.0000\n Nd Nd2 1.0000 0.7560 0.7560 0.8604 1.0000\n Nd Nd3 1.0000 0.7440 0.7440 0.3604 1.0000\n As As1 1.0000 0.7805 0.2195 0.5000 1.0000\n As As2 1.0000 0.7195 0.2805 0.0000 1.0000\n As As3 1.0000 0.2195 0.7805 0.5000 1.0000\n As As4 1.0000 0.2805 0.7195 0.0000 1.0000\n Se Se1 1.0000 0.2461 0.2461 0.3127 1.0000\n Se Se2 1.0000 0.2539 0.2539 0.8127 1.0000\n Se Se3 1.0000 0.7539 0.7539 0.6873 1.0000\n Se Se4 1.0000 0.7461 0.7461 0.1873 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2TiFe(PO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6500\n_cell_length_b 8.6500\n_cell_length_c 8.7377\n_cell_angle_alpha 60.2155\n_cell_angle_beta 60.2155\n_cell_angle_gamma 60.1119\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2TiFe(PO4)3\n_chemical_formula_sum 'Na4 Ti2 Fe2 P6 O24'\n_cell_volume 464.1898\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9948 0.4844 0.7503 1\n Na Na1 1 0.5156 0.0052 0.2497 1\n Na Na2 1 0.2500 0.3838 0.9905 1\n Na Na3 1 0.6162 0.7500 0.0095 1\n Ti Ti4 1 0.1395 0.6434 0.3225 1\n Ti Ti5 1 0.3566 0.8605 0.6775 1\n Fe Fe6 1 0.6534 0.1471 0.8057 1\n Fe Fe7 1 0.8529 0.3466 0.1943 1\n P P8 1 0.7493 0.9515 0.5131 1\n P P9 1 0.0485 0.2507 0.4869 1\n P P10 1 0.4577 0.5423 0.5000 1\n P P11 1 0.5392 0.4608 0.0000 1\n P P12 1 0.9580 0.7554 0.0008 1\n P P13 1 0.2446 0.0420 -0.0008 1\n O O14 1 0.2981 0.0036 0.8230 1\n O O15 1 0.5005 0.6316 0.8275 1\n O O16 1 0.9191 0.7702 0.4945 1\n O O17 1 0.1287 0.7986 0.8302 1\n O O18 1 0.7909 0.1239 0.3492 1\n O O19 1 0.5829 0.9334 0.5101 1\n O O20 1 0.0666 0.4171 0.4899 1\n O O21 1 0.2298 0.0809 0.5055 1\n O O22 1 0.4316 0.7246 0.5142 1\n O O23 1 0.3684 0.4995 0.1725 1\n O O24 1 0.7185 0.4460 0.0075 1\n O O25 1 -0.0036 0.7019 0.1770 1\n O O26 1 0.0353 0.2965 0.3004 1\n O O27 1 0.2754 0.5684 0.4858 1\n O O28 1 0.6250 0.5176 0.3226 1\n O O29 1 0.5540 0.2815 0.9925 1\n O O30 1 0.7736 0.9208 0.9985 1\n O O31 1 0.9410 0.5884 0.9975 1\n O O32 1 0.4116 0.0590 0.0025 1\n O O33 1 0.2014 0.8713 0.1698 1\n O O34 1 0.8761 0.2091 0.6508 1\n O O35 1 0.0792 0.2264 0.0015 1\n O O36 1 0.4824 0.3750 0.6774 1\n O O37 1 0.7035 0.9647 0.6996 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Ti2Fe2P5O24\n_chemical_formula_sum \"Na4 Ti2 Fe2 P5 O24\"\n_cell_length_a 8.6500\n_cell_length_b 8.6500\n_cell_length_c 8.7377\n_cell_angle_alpha 60.2155\n_cell_angle_beta 60.2155\n_cell_angle_gamma 60.1119\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9948 0.4844 0.7503 1.0000\n Na Na2 1.0000 0.5156 0.0052 0.2497 1.0000\n Na Na3 1.0000 0.2500 0.3838 0.9905 1.0000\n Na Na4 1.0000 0.6162 0.7500 0.0095 1.0000\n Ti Ti1 1.0000 0.1395 0.6434 0.3225 1.0000\n Ti Ti2 1.0000 0.3566 0.8605 0.6775 1.0000\n Fe Fe1 1.0000 0.6534 0.1471 0.8057 1.0000\n Fe Fe2 1.0000 0.8529 0.3466 0.1943 1.0000\n P P1 1.0000 0.7493 0.9515 0.5131 1.0000\n P P2 1.0000 0.0485 0.2507 0.4869 1.0000\n P P3 1.0000 0.4577 0.5423 0.5000 1.0000\n P P4 1.0000 0.5392 0.4608 0.0000 1.0000\n P P5 1.0000 0.9580 0.7554 0.0008 1.0000\n O O1 1.0000 0.2981 0.0036 0.8230 1.0000\n O O2 1.0000 0.5005 0.6316 0.8275 1.0000\n O O3 1.0000 0.9191 0.7702 0.4945 1.0000\n O O4 1.0000 0.1287 0.7986 0.8302 1.0000\n O O5 1.0000 0.7909 0.1239 0.3492 1.0000\n O O6 1.0000 0.5829 0.9334 0.5101 1.0000\n O O7 1.0000 0.0666 0.4171 0.4899 1.0000\n O O8 1.0000 0.2298 0.0809 0.5055 1.0000\n O O9 1.0000 0.4316 0.7246 0.5142 1.0000\n O O10 1.0000 0.3684 0.4995 0.1725 1.0000\n O O11 1.0000 0.7185 0.4460 0.0075 1.0000\n O O12 1.0000 0.9964 0.7019 0.1770 1.0000\n O O13 1.0000 0.0353 0.2965 0.3004 1.0000\n O O14 1.0000 0.2754 0.5684 0.4858 1.0000\n O O15 1.0000 0.6250 0.5176 0.3226 1.0000\n O O16 1.0000 0.5540 0.2815 0.9925 1.0000\n O O17 1.0000 0.7736 0.9208 0.9985 1.0000\n O O18 1.0000 0.9410 0.5884 0.9975 1.0000\n O O19 1.0000 0.4116 0.0590 0.0025 1.0000\n O O20 1.0000 0.2014 0.8713 0.1698 1.0000\n O O21 1.0000 0.8761 0.2091 0.6508 1.0000\n O O22 1.0000 0.0792 0.2264 0.0015 1.0000\n O O23 1.0000 0.4824 0.3750 0.6774 1.0000\n O O24 1.0000 0.7035 0.9647 0.6996 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NiH16C4S4(N4Cl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2127\n_cell_length_b 8.2127\n_cell_length_c 8.2127\n_cell_angle_alpha 107.6275\n_cell_angle_beta 107.6275\n_cell_angle_gamma 113.2252\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiH16C4S4(N4Cl)2\n_chemical_formula_sum 'Ni1 H16 C4 S4 N8 Cl2'\n_cell_volume 425.0332\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0004 0.0004 0.0000 1\n H H1 1 0.5456 0.8862 0.3516 1\n H H2 1 0.5346 0.1940 0.6484 1\n H H3 1 0.8862 0.5346 0.3406 1\n H H4 1 0.1940 0.5456 0.6594 1\n H H5 1 0.3936 0.6212 0.2162 1\n H H6 1 0.4049 0.1773 0.7838 1\n H H7 1 0.6212 0.4049 0.2276 1\n H H8 1 0.1773 0.3936 0.7724 1\n H H9 1 0.0395 0.4594 0.0199 1\n H H10 1 0.4394 0.0196 0.9801 1\n H H11 1 0.4594 0.4394 0.4198 1\n H H12 1 0.0196 0.0395 0.5802 1\n H H13 1 0.9447 0.6135 0.9931 1\n H H14 1 0.6204 0.9516 0.0069 1\n H H15 1 0.6135 0.6204 0.6688 1\n H H16 1 0.9516 0.9447 0.3312 1\n C C17 1 0.2467 0.7694 0.1752 1\n C C18 1 0.5943 0.0716 0.8248 1\n C C19 1 0.7694 0.5943 0.5227 1\n C C20 1 0.0716 0.2467 0.4773 1\n S S21 1 0.2804 0.0020 0.2204 1\n S S22 1 0.7816 0.0600 0.7796 1\n S S23 1 0.0020 0.7816 0.7216 1\n S S24 1 0.0600 0.2804 0.2784 1\n N N25 1 0.4057 0.7578 0.2613 1\n N N26 1 0.4966 0.1444 0.7387 1\n N N27 1 0.7578 0.4966 0.3521 1\n N N28 1 0.1444 0.4057 0.6479 1\n N N29 1 0.0648 0.6004 0.0542 1\n N N30 1 0.5463 0.0106 0.9458 1\n N N31 1 0.6004 0.5463 0.5356 1\n N N32 1 0.0106 0.0648 0.4644 1\n Cl Cl33 1 0.7335 0.7335 0.0000 1\n Cl Cl34 1 0.2813 0.2813 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural NiH15C4S4N8Cl2\n_chemical_formula_sum \"Ni1 H15 C4 S4 N8 Cl2\"\n_cell_length_a 8.2127\n_cell_length_b 8.2127\n_cell_length_c 8.2127\n_cell_angle_alpha 107.6275\n_cell_angle_beta 107.6275\n_cell_angle_gamma 113.2252\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1.0000 0.0004 0.0004 0.0000 1.0000\n H H1 1.0000 0.5456 0.8862 0.3516 1.0000\n H H2 1.0000 0.5346 0.1940 0.6484 1.0000\n H H3 1.0000 0.8862 0.5346 0.3406 1.0000\n H H4 1.0000 0.3936 0.6212 0.2162 1.0000\n H H5 1.0000 0.4049 0.1773 0.7838 1.0000\n H H6 1.0000 0.6212 0.4049 0.2276 1.0000\n H H7 1.0000 0.1773 0.3936 0.7724 1.0000\n H H8 1.0000 0.0395 0.4594 0.0199 1.0000\n H H9 1.0000 0.4394 0.0196 0.9801 1.0000\n H H10 1.0000 0.4594 0.4394 0.4198 1.0000\n H H11 1.0000 0.0196 0.0395 0.5802 1.0000\n H H12 1.0000 0.9447 0.6135 0.9931 1.0000\n H H13 1.0000 0.6204 0.9516 0.0069 1.0000\n H H14 1.0000 0.6135 0.6204 0.6688 1.0000\n H H15 1.0000 0.9516 0.9447 0.3312 1.0000\n C C1 1.0000 0.2467 0.7694 0.1752 1.0000\n C C2 1.0000 0.5943 0.0716 0.8248 1.0000\n C C3 1.0000 0.7694 0.5943 0.5227 1.0000\n C C4 1.0000 0.0716 0.2467 0.4773 1.0000\n S S1 1.0000 0.2804 0.0020 0.2204 1.0000\n S S2 1.0000 0.7816 0.0600 0.7796 1.0000\n S S3 1.0000 0.0020 0.7816 0.7216 1.0000\n S S4 1.0000 0.0600 0.2804 0.2784 1.0000\n N N1 1.0000 0.4057 0.7578 0.2613 1.0000\n N N2 1.0000 0.4966 0.1444 0.7387 1.0000\n N N3 1.0000 0.7578 0.4966 0.3521 1.0000\n N N4 1.0000 0.1444 0.4057 0.6479 1.0000\n N N5 1.0000 0.0648 0.6004 0.0542 1.0000\n N N6 1.0000 0.5463 0.0106 0.9458 1.0000\n N N7 1.0000 0.6004 0.5463 0.5356 1.0000\n N N8 1.0000 0.0106 0.0648 0.4644 1.0000\n Cl Cl1 1.0000 0.7335 0.7335 0.0000 1.0000\n Cl Cl2 1.0000 0.2813 0.2813 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BH2CO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0272\n_cell_length_b 6.0272\n_cell_length_c 11.7997\n_cell_angle_alpha 77.9378\n_cell_angle_beta 77.9378\n_cell_angle_gamma 43.9542\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BH2CO\n_chemical_formula_sum 'B4 H8 C4 O4'\n_cell_volume 289.8649\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.3397 0.5157 0.9999 1\n B B1 1 0.4843 0.6603 0.5001 1\n B B2 1 0.6603 0.4843 0.0001 1\n B B3 1 0.5157 0.3397 0.4999 1\n H H4 1 0.8695 0.2587 0.0618 1\n H H5 1 0.7413 0.1305 0.4382 1\n H H6 1 0.1305 0.7413 0.9382 1\n H H7 1 0.2587 0.8695 0.5618 1\n H H8 1 0.2644 0.4305 0.4881 1\n H H9 1 0.5695 0.7356 0.0119 1\n H H10 1 0.7356 0.5695 0.5119 1\n H H11 1 0.4305 0.2644 0.9881 1\n C C12 1 0.1898 0.5871 0.1217 1\n C C13 1 0.4129 0.8102 0.3783 1\n C C14 1 0.8102 0.4129 0.8783 1\n C C15 1 0.5871 0.1898 0.6217 1\n O O16 1 0.0834 0.6378 0.2171 1\n O O17 1 0.3622 0.9166 0.2829 1\n O O18 1 0.9166 0.3622 0.7829 1\n O O19 1 0.6378 0.0834 0.7171 1\n", + "output": "data_image0\n_chemical_formula_structural B4H7C4O4\n_chemical_formula_sum \"B4 H7 C4 O4\"\n_cell_length_a 6.0272\n_cell_length_b 6.0272\n_cell_length_c 11.7997\n_cell_angle_alpha 77.9378\n_cell_angle_beta 77.9378\n_cell_angle_gamma 43.9542\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1.0000 0.3397 0.5157 0.9999 1.0000\n B B2 1.0000 0.4843 0.6603 0.5001 1.0000\n B B3 1.0000 0.6603 0.4843 0.0001 1.0000\n B B4 1.0000 0.5157 0.3397 0.4999 1.0000\n H H1 1.0000 0.8695 0.2587 0.0618 1.0000\n H H2 1.0000 0.7413 0.1305 0.4382 1.0000\n H H3 1.0000 0.1305 0.7413 0.9382 1.0000\n H H4 1.0000 0.2644 0.4305 0.4881 1.0000\n H H5 1.0000 0.5695 0.7356 0.0119 1.0000\n H H6 1.0000 0.7356 0.5695 0.5119 1.0000\n H H7 1.0000 0.4305 0.2644 0.9881 1.0000\n C C1 1.0000 0.1898 0.5871 0.1217 1.0000\n C C2 1.0000 0.4129 0.8102 0.3783 1.0000\n C C3 1.0000 0.8102 0.4129 0.8783 1.0000\n C C4 1.0000 0.5871 0.1899 0.6217 1.0000\n O O1 1.0000 0.0834 0.6378 0.2171 1.0000\n O O2 1.0000 0.3622 0.9166 0.2829 1.0000\n O O3 1.0000 0.9166 0.3622 0.7829 1.0000\n O O4 1.0000 0.6378 0.0834 0.7171 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 31 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaPH3C2N3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.6649\n_cell_length_b 7.2639\n_cell_length_c 9.4602\n_cell_angle_alpha 49.9008\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPH3C2N3O4\n_chemical_formula_sum 'Na4 P4 H12 C8 N12 O16'\n_cell_volume 665.7207\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9657 0.3009 0.3827 1\n Na Na1 1 0.5343 0.3009 0.8827 1\n Na Na2 1 0.0343 0.6991 0.6173 1\n Na Na3 1 0.4657 0.6991 0.1173 1\n P P4 1 0.5758 0.8434 0.3937 1\n P P5 1 0.9242 0.8434 0.8937 1\n P P6 1 0.4242 0.1566 0.6063 1\n P P7 1 0.0758 0.1566 0.1063 1\n H H8 1 0.7180 0.7983 0.1347 1\n H H9 1 0.7820 0.7983 0.6347 1\n H H10 1 0.2820 0.2017 0.8653 1\n H H11 1 0.2180 0.2017 0.3653 1\n H H12 1 0.5904 0.1720 0.3988 1\n H H13 1 0.9096 0.1720 0.8988 1\n H H14 1 0.4096 0.8280 0.6012 1\n H H15 1 0.0904 0.8280 0.1012 1\n H H16 1 0.7659 0.6716 0.6815 1\n H H17 1 0.7341 0.6716 0.1815 1\n H H18 1 0.2341 0.3284 0.3185 1\n H H19 1 0.2659 0.3284 0.8185 1\n C C20 1 0.8009 0.7227 0.4333 1\n C C21 1 0.6991 0.7227 0.9333 1\n C C22 1 0.1991 0.2773 0.5667 1\n C C23 1 0.3009 0.2773 0.0667 1\n C C24 1 0.7361 0.1150 0.3302 1\n C C25 1 0.7639 0.1150 0.8302 1\n C C26 1 0.2639 0.8850 0.6698 1\n C C27 1 0.2361 0.8850 0.1698 1\n N N28 1 0.6977 0.7300 0.4009 1\n N N29 1 0.8023 0.7300 0.9009 1\n N N30 1 0.3023 0.2700 0.5991 1\n N N31 1 0.1977 0.2700 0.0991 1\n N N32 1 0.6324 0.0732 0.3739 1\n N N33 1 0.8676 0.0732 0.8739 1\n N N34 1 0.3676 0.9268 0.6261 1\n N N35 1 0.1324 0.9268 0.1261 1\n N N36 1 0.7748 0.9670 0.2876 1\n N N37 1 0.7252 0.9670 0.7876 1\n N N38 1 0.2252 0.0330 0.7124 1\n N N39 1 0.2748 0.0330 0.2124 1\n O O40 1 0.5272 0.9357 0.2137 1\n O O41 1 0.9728 0.9357 0.7137 1\n O O42 1 0.4728 0.0643 0.7863 1\n O O43 1 0.0272 0.0643 0.2863 1\n O O44 1 0.4827 0.3210 0.4272 1\n O O45 1 0.0173 0.3210 0.9272 1\n O O46 1 0.5173 0.6790 0.5728 1\n O O47 1 0.9827 0.6790 0.0728 1\n O O48 1 0.8777 0.5923 0.5034 1\n O O49 1 0.6223 0.5923 0.0034 1\n O O50 1 0.1223 0.4077 0.4966 1\n O O51 1 0.3777 0.4077 0.9966 1\n O O52 1 0.7940 0.2661 0.3108 1\n O O53 1 0.7060 0.2661 0.8108 1\n O O54 1 0.2060 0.7339 0.6892 1\n O O55 1 0.2940 0.7339 0.1892 1\n", + "output": "data_image0\n_chemical_formula_structural Na4P4H12C8N11O16\n_chemical_formula_sum \"Na4 P4 H12 C8 N11 O16\"\n_cell_length_a 12.6649\n_cell_length_b 7.2639\n_cell_length_c 9.4602\n_cell_angle_alpha 49.9008\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9657 0.3009 0.3827 1.0000\n Na Na2 1.0000 0.5343 0.3009 0.8827 1.0000\n Na Na3 1.0000 0.0343 0.6991 0.6173 1.0000\n Na Na4 1.0000 0.4657 0.6991 0.1173 1.0000\n P P1 1.0000 0.5758 0.8434 0.3937 1.0000\n P P2 1.0000 0.9242 0.8434 0.8937 1.0000\n P P3 1.0000 0.4242 0.1566 0.6063 1.0000\n P P4 1.0000 0.0758 0.1566 0.1063 1.0000\n H H1 1.0000 0.7180 0.7983 0.1347 1.0000\n H H2 1.0000 0.7820 0.7983 0.6347 1.0000\n H H3 1.0000 0.2820 0.2017 0.8653 1.0000\n H H4 1.0000 0.2180 0.2017 0.3653 1.0000\n H H5 1.0000 0.5904 0.1720 0.3988 1.0000\n H H6 1.0000 0.9096 0.1720 0.8988 1.0000\n H H7 1.0000 0.4096 0.8280 0.6012 1.0000\n H H8 1.0000 0.0904 0.8280 0.1012 1.0000\n H H9 1.0000 0.7659 0.6716 0.6815 1.0000\n H H10 1.0000 0.7341 0.6716 0.1815 1.0000\n H H11 1.0000 0.2341 0.3284 0.3185 1.0000\n H H12 1.0000 0.2659 0.3284 0.8185 1.0000\n C C1 1.0000 0.8009 0.7227 0.4333 1.0000\n C C2 1.0000 0.6991 0.7227 0.9333 1.0000\n C C3 1.0000 0.1991 0.2773 0.5667 1.0000\n C C4 1.0000 0.3009 0.2773 0.0667 1.0000\n C C5 1.0000 0.7361 0.1150 0.3302 1.0000\n C C6 1.0000 0.7639 0.1150 0.8302 1.0000\n C C7 1.0000 0.2639 0.8850 0.6698 1.0000\n C C8 1.0000 0.2361 0.8850 0.1698 1.0000\n N N1 1.0000 0.6977 0.7300 0.4009 1.0000\n N N2 1.0000 0.8023 0.7300 0.9009 1.0000\n N N3 1.0000 0.3023 0.2700 0.5991 1.0000\n N N4 1.0000 0.6324 0.0732 0.3739 1.0000\n N N5 1.0000 0.8676 0.0732 0.8739 1.0000\n N N6 1.0000 0.3676 0.9268 0.6261 1.0000\n N N7 1.0000 0.1324 0.9268 0.1261 1.0000\n N N8 1.0000 0.7748 0.9670 0.2876 1.0000\n N N9 1.0000 0.7252 0.9670 0.7876 1.0000\n N N10 1.0000 0.2252 0.0330 0.7124 1.0000\n N N11 1.0000 0.2748 0.0330 0.2124 1.0000\n O O1 1.0000 0.5272 0.9357 0.2137 1.0000\n O O2 1.0000 0.9728 0.9357 0.7137 1.0000\n O O3 1.0000 0.4728 0.0643 0.7863 1.0000\n O O4 1.0000 0.0272 0.0643 0.2863 1.0000\n O O5 1.0000 0.4827 0.3210 0.4272 1.0000\n O O6 1.0000 0.0173 0.3210 0.9272 1.0000\n O O7 1.0000 0.5173 0.6790 0.5728 1.0000\n O O8 1.0000 0.9827 0.6790 0.0728 1.0000\n O O9 1.0000 0.8777 0.5923 0.5034 1.0000\n O O10 1.0000 0.6223 0.5923 0.0034 1.0000\n O O11 1.0000 0.1223 0.4077 0.4966 1.0000\n O O12 1.0000 0.3777 0.4077 0.9966 1.0000\n O O13 1.0000 0.7940 0.2661 0.3108 1.0000\n O O14 1.0000 0.7060 0.2661 0.8108 1.0000\n O O15 1.0000 0.2060 0.7339 0.6892 1.0000\n O O16 1.0000 0.2940 0.7339 0.1892 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti3Zn3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0718\n_cell_length_b 8.0719\n_cell_length_c 8.0718\n_cell_angle_alpha 60.0005\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Zn3N\n_chemical_formula_sum 'Ti12 Zn12 N4'\n_cell_volume 371.8831\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.8198 0.8198 0.1802 1\n Ti Ti1 1 0.1802 0.1802 0.8198 1\n Ti Ti2 1 0.8198 0.1802 0.8198 1\n Ti Ti3 1 0.1802 0.8198 0.1802 1\n Ti Ti4 1 0.1802 0.8198 0.8198 1\n Ti Ti5 1 0.8198 0.1802 0.1802 1\n Ti Ti6 1 0.4302 0.4302 0.0698 1\n Ti Ti7 1 0.0698 0.0698 0.4302 1\n Ti Ti8 1 0.4302 0.0698 0.4302 1\n Ti Ti9 1 0.0698 0.4302 0.0698 1\n Ti Ti10 1 0.0698 0.4302 0.4302 1\n Ti Ti11 1 0.4302 0.0698 0.0698 1\n Zn Zn12 1 0.1250 0.6250 0.6250 1\n Zn Zn13 1 0.6250 0.1250 0.6250 1\n Zn Zn14 1 0.6250 0.6250 0.1250 1\n Zn Zn15 1 0.6250 0.6250 0.6250 1\n Zn Zn16 1 0.7525 0.4158 0.4158 1\n Zn Zn17 1 0.4158 0.7525 0.4158 1\n Zn Zn18 1 0.4158 0.4158 0.7525 1\n Zn Zn19 1 0.4158 0.4158 0.4158 1\n Zn Zn20 1 0.4974 0.8342 0.8342 1\n Zn Zn21 1 0.8342 0.4974 0.8342 1\n Zn Zn22 1 0.8342 0.8342 0.4974 1\n Zn Zn23 1 0.8342 0.8342 0.8342 1\n N N24 1 0.6250 0.1250 0.1250 1\n N N25 1 0.1250 0.6250 0.1250 1\n N N26 1 0.1250 0.1250 0.6250 1\n N N27 1 0.1250 0.1250 0.1250 1\n", + "output": "data_image0\n_chemical_formula_structural Ti12Zn12N3\n_chemical_formula_sum \"Ti12 Zn12 N3\"\n_cell_length_a 8.0718\n_cell_length_b 8.0719\n_cell_length_c 8.0718\n_cell_angle_alpha 60.0005\n_cell_angle_beta 60.0004\n_cell_angle_gamma 60.0005\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.8198 0.8198 0.1802 1.0000\n Ti Ti2 1.0000 0.1802 0.1802 0.8198 1.0000\n Ti Ti3 1.0000 0.8198 0.1802 0.8198 1.0000\n Ti Ti4 1.0000 0.1802 0.8198 0.1802 1.0000\n Ti Ti5 1.0000 0.1802 0.8198 0.8198 1.0000\n Ti Ti6 1.0000 0.8198 0.1802 0.1802 1.0000\n Ti Ti7 1.0000 0.4302 0.4302 0.0698 1.0000\n Ti Ti8 1.0000 0.0698 0.0698 0.4302 1.0000\n Ti Ti9 1.0000 0.4302 0.0698 0.4302 1.0000\n Ti Ti10 1.0000 0.0698 0.4302 0.0698 1.0000\n Ti Ti11 1.0000 0.0698 0.4302 0.4302 1.0000\n Ti Ti12 1.0000 0.4302 0.0698 0.0698 1.0000\n Zn Zn1 1.0000 0.1250 0.6250 0.6250 1.0000\n Zn Zn2 1.0000 0.6250 0.1250 0.6250 1.0000\n Zn Zn3 1.0000 0.6250 0.6250 0.1250 1.0000\n Zn Zn4 1.0000 0.6250 0.6250 0.6250 1.0000\n Zn Zn5 1.0000 0.7525 0.4158 0.4158 1.0000\n Zn Zn6 1.0000 0.4158 0.7525 0.4158 1.0000\n Zn Zn7 1.0000 0.4158 0.4158 0.7525 1.0000\n Zn Zn8 1.0000 0.4158 0.4158 0.4158 1.0000\n Zn Zn9 1.0000 0.4974 0.8342 0.8342 1.0000\n Zn Zn10 1.0000 0.8342 0.4974 0.8342 1.0000\n Zn Zn11 1.0000 0.8342 0.8342 0.4974 1.0000\n Zn Zn12 1.0000 0.8342 0.8342 0.8342 1.0000\n N N1 1.0000 0.6250 0.1250 0.1250 1.0000\n N N2 1.0000 0.1250 0.6250 0.1250 1.0000\n N N3 1.0000 0.1250 0.1250 0.6250 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KNiH9(CO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0851\n_cell_length_b 7.2086\n_cell_length_c 9.7322\n_cell_angle_alpha 77.0268\n_cell_angle_beta 106.1719\n_cell_angle_gamma 113.6046\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNiH9(CO5)2\n_chemical_formula_sum 'K2 Ni2 H18 C4 O20'\n_cell_volume 433.8305\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9999 0.9998 0.0001 1\n K K1 1 0.0001 0.5004 0.5000 1\n Ni Ni2 1 0.5003 0.0005 0.5001 1\n Ni Ni3 1 0.4996 0.4993 0.0002 1\n H H4 1 0.0003 0.2506 0.2500 1\n H H5 1 0.0001 0.7502 0.7501 1\n H H6 1 0.8673 0.5514 0.1870 1\n H H7 1 0.8677 0.0517 0.6867 1\n H H8 1 0.1322 0.4482 0.8133 1\n H H9 1 0.1326 0.9483 0.3131 1\n H H10 1 0.7525 0.6683 0.2422 1\n H H11 1 0.7528 0.1684 0.7417 1\n H H12 1 0.2471 0.3315 0.7582 1\n H H13 1 0.2474 0.8316 0.2578 1\n H H14 1 0.5777 0.1733 0.1648 1\n H H15 1 0.5778 0.6737 0.6649 1\n H H16 1 0.4222 0.8264 0.8352 1\n H H17 1 0.4223 0.3267 0.3352 1\n H H18 1 0.5997 0.2060 0.0000 1\n H H19 1 0.5999 0.7063 0.5000 1\n H H20 1 0.4002 0.7937 0.0001 1\n H H21 1 0.4005 0.2941 0.5000 1\n C C22 1 0.7949 0.4693 0.8366 1\n C C23 1 0.7951 0.9694 0.3365 1\n C C24 1 0.2049 0.5305 0.1633 1\n C C25 1 0.2050 0.0307 0.6633 1\n O O26 1 0.7663 0.6249 0.1560 1\n O O27 1 0.7673 0.1258 0.6554 1\n O O28 1 0.2329 0.3743 0.8445 1\n O O29 1 0.2337 0.8751 0.3440 1\n O O30 1 0.5101 0.2067 0.0639 1\n O O31 1 0.5101 0.7070 0.5639 1\n O O32 1 0.4898 0.7930 0.9361 1\n O O33 1 0.4901 0.2934 0.4360 1\n O O34 1 0.6955 0.5748 0.8543 1\n O O35 1 0.6958 0.0751 0.3542 1\n O O36 1 0.3042 0.4247 0.1458 1\n O O37 1 0.3043 0.9252 0.6456 1\n O O38 1 0.7520 0.2784 0.8809 1\n O O39 1 0.7520 0.7784 0.3809 1\n O O40 1 0.2478 0.7214 0.1190 1\n O O41 1 0.2480 0.2216 0.6191 1\n O O42 1 0.9518 0.5655 0.7664 1\n O O43 1 0.9519 0.0654 0.2663 1\n O O44 1 0.0481 0.4345 0.2336 1\n O O45 1 0.0483 0.9346 0.7336 1\n", + "output": "data_image0\n_chemical_formula_structural K2Ni2H17C4O20\n_chemical_formula_sum \"K2 Ni2 H17 C4 O20\"\n_cell_length_a 7.0851\n_cell_length_b 7.2086\n_cell_length_c 9.7322\n_cell_angle_alpha 77.0268\n_cell_angle_beta 106.1719\n_cell_angle_gamma 113.6046\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9999 0.9998 0.0001 1.0000\n K K2 1.0000 0.0001 0.5004 0.5000 1.0000\n Ni Ni1 1.0000 0.5003 0.0005 0.5001 1.0000\n Ni Ni2 1.0000 0.4996 0.4993 0.0002 1.0000\n H H1 1.0000 0.0003 0.2506 0.2500 1.0000\n H H2 1.0000 0.0002 0.7502 0.7501 1.0000\n H H3 1.0000 0.8673 0.5514 0.1870 1.0000\n H H4 1.0000 0.8677 0.0517 0.6867 1.0000\n H H5 1.0000 0.1322 0.4482 0.8133 1.0000\n H H6 1.0000 0.1326 0.9483 0.3131 1.0000\n H H7 1.0000 0.7525 0.6683 0.2422 1.0000\n H H8 1.0000 0.7528 0.1684 0.7417 1.0000\n H H9 1.0000 0.2471 0.3315 0.7582 1.0000\n H H10 1.0000 0.2474 0.8316 0.2578 1.0000\n H H11 1.0000 0.5777 0.1733 0.1648 1.0000\n H H12 1.0000 0.5778 0.6737 0.6649 1.0000\n H H13 1.0000 0.4223 0.3267 0.3352 1.0000\n H H14 1.0000 0.5997 0.2060 0.0000 1.0000\n H H15 1.0000 0.5999 0.7063 0.5000 1.0000\n H H16 1.0000 0.4002 0.7937 0.0001 1.0000\n H H17 1.0000 0.4005 0.2941 0.5000 1.0000\n C C1 1.0000 0.7949 0.4693 0.8366 1.0000\n C C2 1.0000 0.7951 0.9694 0.3365 1.0000\n C C3 1.0000 0.2049 0.5305 0.1633 1.0000\n C C4 1.0000 0.2050 0.0307 0.6633 1.0000\n O O1 1.0000 0.7663 0.6249 0.1560 1.0000\n O O2 1.0000 0.7673 0.1258 0.6554 1.0000\n O O3 1.0000 0.2329 0.3743 0.8445 1.0000\n O O4 1.0000 0.2337 0.8751 0.3440 1.0000\n O O5 1.0000 0.5101 0.2067 0.0639 1.0000\n O O6 1.0000 0.5101 0.7070 0.5639 1.0000\n O O7 1.0000 0.4898 0.7930 0.9361 1.0000\n O O8 1.0000 0.4901 0.2934 0.4360 1.0000\n O O9 1.0000 0.6955 0.5748 0.8543 1.0000\n O O10 1.0000 0.6958 0.0751 0.3542 1.0000\n O O11 1.0000 0.3042 0.4247 0.1458 1.0000\n O O12 1.0000 0.3043 0.9252 0.6456 1.0000\n O O13 1.0000 0.7520 0.2784 0.8809 1.0000\n O O14 1.0000 0.7520 0.7784 0.3809 1.0000\n O O15 1.0000 0.2478 0.7214 0.1190 1.0000\n O O16 1.0000 0.2480 0.2216 0.6191 1.0000\n O O17 1.0000 0.9518 0.5655 0.7664 1.0000\n O O18 1.0000 0.9519 0.0654 0.2663 1.0000\n O O19 1.0000 0.0481 0.4345 0.2336 1.0000\n O O20 1.0000 0.0483 0.9346 0.7336 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H8C2NCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.6349\n_cell_length_b 9.6349\n_cell_length_c 9.6349\n_cell_angle_alpha 135.2068\n_cell_angle_beta 116.6022\n_cell_angle_gamma 80.9412\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H8C2NCl\n_chemical_formula_sum 'H32 C8 N4 Cl4'\n_cell_volume 544.8902\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.3559 0.7806 0.4246 1\n H H1 1 0.6441 0.2194 0.5754 1\n H H2 1 0.1441 0.0687 0.9246 1\n H H3 1 0.8559 0.9313 0.0754 1\n H H4 1 0.2808 0.5315 0.2506 1\n H H5 1 0.7192 0.4685 0.7494 1\n H H6 1 0.2192 0.9698 0.7506 1\n H H7 1 0.7808 0.0302 0.2494 1\n H H8 1 0.5700 0.6386 0.4859 1\n H H9 1 0.8473 0.3614 0.9315 1\n H H10 1 0.9300 0.9158 0.5685 1\n H H11 1 0.6527 0.0842 0.0141 1\n H H12 1 0.4300 0.3614 0.5141 1\n H H13 1 0.1527 0.6386 0.0685 1\n H H14 1 0.0700 0.0842 0.4315 1\n H H15 1 0.3473 0.9158 0.9859 1\n H H16 1 0.5104 0.4444 0.1906 1\n H H17 1 0.7462 0.5556 0.0660 1\n H H18 1 0.9896 0.6801 0.4340 1\n H H19 1 0.7538 0.3199 0.3094 1\n H H20 1 0.4896 0.5556 0.8094 1\n H H21 1 0.2538 0.4444 0.9340 1\n H H22 1 0.0104 0.3199 0.5660 1\n H H23 1 0.2462 0.6801 0.6906 1\n H H24 1 0.5880 0.7060 0.3612 1\n H H25 1 0.6552 0.2940 0.8820 1\n H H26 1 0.9120 0.7732 0.6180 1\n H H27 1 0.8448 0.2268 0.1388 1\n H H28 1 0.4120 0.2940 0.6388 1\n H H29 1 0.3448 0.7060 0.1180 1\n H H30 1 0.0880 0.2268 0.3820 1\n H H31 1 0.1552 0.7732 0.8612 1\n C C32 1 0.5165 0.6031 0.3333 1\n C C33 1 0.7302 0.3969 0.9134 1\n C C34 1 0.9835 0.8168 0.5866 1\n C C35 1 0.7698 0.1832 0.1667 1\n C C36 1 0.4835 0.3969 0.6667 1\n C C37 1 0.2698 0.6031 0.0866 1\n C C38 1 0.0165 0.1832 0.4134 1\n C C39 1 0.2302 0.8168 0.8333 1\n N N40 1 0.3515 0.6324 0.2809 1\n N N41 1 0.6485 0.3676 0.7191 1\n N N42 1 0.1485 0.9295 0.7809 1\n N N43 1 0.8515 0.0705 0.2191 1\n Cl Cl44 1 0.3556 0.0588 0.7032 1\n Cl Cl45 1 0.6444 0.9412 0.2968 1\n Cl Cl46 1 0.1444 0.3476 0.2032 1\n Cl Cl47 1 0.8556 0.6524 0.7968 1\n", + "output": "data_image0\n_chemical_formula_structural H31C8N4Cl4\n_chemical_formula_sum \"H31 C8 N4 Cl4\"\n_cell_length_a 9.6349\n_cell_length_b 9.6349\n_cell_length_c 9.6349\n_cell_angle_alpha 135.2068\n_cell_angle_beta 116.6022\n_cell_angle_gamma 80.9412\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.3559 0.7806 0.4246 1.0000\n H H2 1.0000 0.6441 0.2194 0.5754 1.0000\n H H3 1.0000 0.1441 0.0687 0.9246 1.0000\n H H4 1.0000 0.8559 0.9313 0.0754 1.0000\n H H5 1.0000 0.2808 0.5315 0.2506 1.0000\n H H6 1.0000 0.7192 0.4685 0.7494 1.0000\n H H7 1.0000 0.2192 0.9698 0.7506 1.0000\n H H8 1.0000 0.7808 0.0302 0.2494 1.0000\n H H9 1.0000 0.5700 0.6386 0.4859 1.0000\n H H10 1.0000 0.8473 0.3614 0.9315 1.0000\n H H11 1.0000 0.9300 0.9158 0.5685 1.0000\n H H12 1.0000 0.6527 0.0842 0.0141 1.0000\n H H13 1.0000 0.4300 0.3614 0.5141 1.0000\n H H14 1.0000 0.1527 0.6386 0.0685 1.0000\n H H15 1.0000 0.0700 0.0842 0.4315 1.0000\n H H16 1.0000 0.3473 0.9158 0.9859 1.0000\n H H17 1.0000 0.5104 0.4444 0.1906 1.0000\n H H18 1.0000 0.7462 0.5556 0.0660 1.0000\n H H19 1.0000 0.9896 0.6801 0.4340 1.0000\n H H20 1.0000 0.7538 0.3199 0.3094 1.0000\n H H21 1.0000 0.4896 0.5556 0.8094 1.0000\n H H22 1.0000 0.2538 0.4444 0.9340 1.0000\n H H23 1.0000 0.0104 0.3199 0.5660 1.0000\n H H24 1.0000 0.2462 0.6801 0.6906 1.0000\n H H25 1.0000 0.6552 0.2940 0.8820 1.0000\n H H26 1.0000 0.9120 0.7732 0.6180 1.0000\n H H27 1.0000 0.8448 0.2268 0.1388 1.0000\n H H28 1.0000 0.4120 0.2940 0.6388 1.0000\n H H29 1.0000 0.3448 0.7060 0.1180 1.0000\n H H30 1.0000 0.0880 0.2268 0.3820 1.0000\n H H31 1.0000 0.1552 0.7732 0.8612 1.0000\n C C1 1.0000 0.5165 0.6031 0.3333 1.0000\n C C2 1.0000 0.7302 0.3969 0.9134 1.0000\n C C3 1.0000 0.9835 0.8168 0.5866 1.0000\n C C4 1.0000 0.7698 0.1832 0.1667 1.0000\n C C5 1.0000 0.4835 0.3969 0.6667 1.0000\n C C6 1.0000 0.2698 0.6031 0.0866 1.0000\n C C7 1.0000 0.0165 0.1832 0.4134 1.0000\n C C8 1.0000 0.2302 0.8168 0.8333 1.0000\n N N1 1.0000 0.3515 0.6324 0.2809 1.0000\n N N2 1.0000 0.6485 0.3676 0.7191 1.0000\n N N3 1.0000 0.1485 0.9295 0.7809 1.0000\n N N4 1.0000 0.8515 0.0705 0.2191 1.0000\n Cl Cl1 1.0000 0.3556 0.0588 0.7032 1.0000\n Cl Cl2 1.0000 0.6444 0.9412 0.2968 1.0000\n Cl Cl3 1.0000 0.1444 0.3476 0.2032 1.0000\n Cl Cl4 1.0000 0.8556 0.6524 0.7968 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K4H4PtC6S2(NO6)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7236\n_cell_length_b 7.1544\n_cell_length_c 11.2209\n_cell_angle_alpha 101.0872\n_cell_angle_beta 90.1780\n_cell_angle_gamma 108.6612\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4H4PtC6S2(NO6)2\n_chemical_formula_sum 'K4 H4 Pt1 C6 S2 N2 O12'\n_cell_volume 500.6263\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5937 0.7559 0.4491 1\n K K1 1 0.4063 0.2441 0.5509 1\n K K2 1 0.5499 0.0977 0.1923 1\n K K3 1 0.4501 0.9023 0.8077 1\n H H4 1 0.8540 0.4565 0.4011 1\n H H5 1 0.1460 0.5435 0.5989 1\n H H6 1 0.8471 0.2826 0.4659 1\n H H7 1 0.1529 0.7174 0.5341 1\n Pt Pt8 1 0.0000 0.0000 0.0000 1\n C C9 1 0.1984 0.3557 0.2278 1\n C C10 1 0.8016 0.6443 0.7722 1\n C C11 1 0.9883 0.8669 0.2326 1\n C C12 1 0.0117 0.1331 0.7674 1\n C C13 1 0.1093 0.8346 0.3436 1\n C C14 1 0.8907 0.1654 0.6564 1\n S S15 1 0.0566 0.3287 0.1000 1\n S S16 1 0.9434 0.6713 0.9000 1\n N N17 1 0.3024 0.3794 0.3179 1\n N N18 1 0.6976 0.6206 0.6821 1\n O O19 1 0.1125 0.9242 0.1474 1\n O O20 1 0.8875 0.0758 0.8526 1\n O O21 1 0.7986 0.8459 0.2338 1\n O O22 1 0.2014 0.1541 0.7662 1\n O O23 1 0.3069 0.9082 0.3544 1\n O O24 1 0.6931 0.0918 0.6456 1\n O O25 1 0.9934 0.7428 0.4178 1\n O O26 1 0.0066 0.2572 0.5822 1\n O O27 1 0.7633 0.3213 0.4076 1\n O O28 1 0.2367 0.6787 0.5924 1\n O O29 1 0.5327 0.2693 0.9837 1\n O O30 1 0.4673 0.7307 0.0163 1\n", + "output": "data_image0\n_chemical_formula_structural K4H4PtC6SN2O12\n_chemical_formula_sum \"K4 H4 Pt1 C6 S1 N2 O12\"\n_cell_length_a 6.7236\n_cell_length_b 7.1544\n_cell_length_c 11.2209\n_cell_angle_alpha 101.0872\n_cell_angle_beta 90.1780\n_cell_angle_gamma 108.6612\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5937 0.7559 0.4491 1.0000\n K K2 1.0000 0.4063 0.2441 0.5509 1.0000\n K K3 1.0000 0.5499 0.0977 0.1923 1.0000\n K K4 1.0000 0.4501 0.9023 0.8077 1.0000\n H H1 1.0000 0.8540 0.4565 0.4011 1.0000\n H H2 1.0000 0.1460 0.5435 0.5989 1.0000\n H H3 1.0000 0.8471 0.2826 0.4659 1.0000\n H H4 1.0000 0.1529 0.7174 0.5341 1.0000\n Pt Pt1 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.1984 0.3557 0.2278 1.0000\n C C2 1.0000 0.8016 0.6443 0.7722 1.0000\n C C3 1.0000 0.9883 0.8669 0.2326 1.0000\n C C4 1.0000 0.0117 0.1331 0.7674 1.0000\n C C5 1.0000 0.1093 0.8346 0.3436 1.0000\n C C6 1.0000 0.8907 0.1654 0.6564 1.0000\n S S1 1.0000 0.9434 0.6713 0.9000 1.0000\n N N1 1.0000 0.3024 0.3794 0.3179 1.0000\n N N2 1.0000 0.6976 0.6206 0.6821 1.0000\n O O1 1.0000 0.1125 0.9242 0.1474 1.0000\n O O2 1.0000 0.8875 0.0758 0.8526 1.0000\n O O3 1.0000 0.7986 0.8459 0.2338 1.0000\n O O4 1.0000 0.2014 0.1541 0.7662 1.0000\n O O5 1.0000 0.3069 0.9082 0.3544 1.0000\n O O6 1.0000 0.6931 0.0918 0.6456 1.0000\n O O7 1.0000 0.9934 0.7428 0.4178 1.0000\n O O8 1.0000 0.0066 0.2572 0.5822 1.0000\n O O9 1.0000 0.7633 0.3213 0.4076 1.0000\n O O10 1.0000 0.2367 0.6787 0.5924 1.0000\n O O11 1.0000 0.5327 0.2693 0.9837 1.0000\n O O12 1.0000 0.4673 0.7307 0.0163 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V5As3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8848\n_cell_length_b 7.1064\n_cell_length_c 7.1064\n_cell_angle_alpha 83.2162\n_cell_angle_beta 69.8981\n_cell_angle_gamma 69.8981\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V5As3\n_chemical_formula_sum 'V10 As6'\n_cell_volume 217.5455\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5790 0.6933 0.1488 1\n V V1 1 0.4210 0.3067 0.8512 1\n V V2 1 0.7277 0.8512 0.6933 1\n V V3 1 0.2723 0.1488 0.3067 1\n V V4 1 0.9210 0.8512 0.3067 1\n V V5 1 0.2277 0.6933 0.8512 1\n V V6 1 0.2500 0.5000 0.5000 1\n V V7 1 0.7500 0.5000 0.5000 1\n V V8 1 0.0790 0.1488 0.6933 1\n V V9 1 0.7723 0.3067 0.1488 1\n As As10 1 0.8364 0.5000 0.8272 1\n As As11 1 0.6636 0.1728 0.5000 1\n As As12 1 0.3364 0.8272 0.5000 1\n As As13 1 0.1636 0.5000 0.1728 1\n As As14 1 0.7500 -0.0000 -0.0000 1\n As As15 1 0.2500 -0.0000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural V10As5\n_chemical_formula_sum \"V10 As5\"\n_cell_length_a 4.8848\n_cell_length_b 7.1064\n_cell_length_c 7.1064\n_cell_angle_alpha 83.2162\n_cell_angle_beta 69.8981\n_cell_angle_gamma 69.8981\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.5790 0.6933 0.1488 1.0000\n V V2 1.0000 0.4210 0.3067 0.8512 1.0000\n V V3 1.0000 0.7277 0.8512 0.6933 1.0000\n V V4 1.0000 0.2723 0.1488 0.3067 1.0000\n V V5 1.0000 0.9210 0.8512 0.3067 1.0000\n V V6 1.0000 0.2277 0.6933 0.8512 1.0000\n V V7 1.0000 0.2500 0.5000 0.5000 1.0000\n V V8 1.0000 0.7500 0.5000 0.5000 1.0000\n V V9 1.0000 0.0790 0.1488 0.6933 1.0000\n V V10 1.0000 0.7723 0.3067 0.1488 1.0000\n As As1 1.0000 0.8364 0.5000 0.8272 1.0000\n As As2 1.0000 0.6636 0.1728 0.5000 1.0000\n As As3 1.0000 0.3364 0.8272 0.5000 1.0000\n As As4 1.0000 0.1636 0.5000 0.1728 1.0000\n As As5 1.0000 0.7500 0.0000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3CuP2Br3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1025\n_cell_length_b 10.4247\n_cell_length_c 10.5451\n_cell_angle_alpha 118.2984\n_cell_angle_beta 90.3717\n_cell_angle_gamma 90.5675\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3CuP2Br3O7\n_chemical_formula_sum 'Ba6 Cu2 P4 Br6 O14'\n_cell_volume 687.3741\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7552 0.6040 0.9325 1\n Ba Ba1 1 0.7576 0.0633 0.6731 1\n Ba Ba2 1 0.2523 0.6440 0.6100 1\n Ba Ba3 1 0.7368 0.3327 0.3925 1\n Ba Ba4 1 0.2577 0.9844 0.3761 1\n Ba Ba5 1 0.2364 0.3696 0.0120 1\n Cu Cu6 1 0.2504 0.0013 0.0044 1\n Cu Cu7 1 0.7465 0.9933 0.9902 1\n P P8 1 0.0270 0.3175 0.6433 1\n P P9 1 0.4711 0.3342 0.6742 1\n P P10 1 0.9108 0.6925 0.3729 1\n P P11 1 0.5916 0.6896 0.3663 1\n Br Br12 1 0.2544 0.0182 0.7841 1\n Br Br13 1 0.2463 0.7624 0.9782 1\n Br Br14 1 0.7481 0.7925 0.7549 1\n Br Br15 1 0.2509 0.2161 0.2333 1\n Br Br16 1 0.7396 0.2364 0.0291 1\n Br Br17 1 0.7404 0.9660 0.1998 1\n O O18 1 0.9610 0.3398 0.7916 1\n O O19 1 0.2443 0.2756 0.6277 1\n O O20 1 0.5520 0.1900 0.5497 1\n O O21 1 0.9450 0.1784 0.5165 1\n O O22 1 0.4949 0.4587 0.6307 1\n O O23 1 0.9958 0.4545 0.6258 1\n O O24 1 0.5247 0.5615 0.3872 1\n O O25 1 0.9722 0.5626 0.3906 1\n O O26 1 0.5241 0.8404 0.4750 1\n O O27 1 0.9793 0.8430 0.4861 1\n O O28 1 0.0000 0.6945 0.2320 1\n O O29 1 0.5090 0.6851 0.2199 1\n O O30 1 0.9731 0.5543 0.1000 1\n O O31 1 0.5254 0.5416 0.0890 1\n", + "output": "data_image0\n_chemical_formula_structural Ba6Cu2P3Br6O14\n_chemical_formula_sum \"Ba6 Cu2 P3 Br6 O14\"\n_cell_length_a 7.1025\n_cell_length_b 10.4247\n_cell_length_c 10.5451\n_cell_angle_alpha 118.2984\n_cell_angle_beta 90.3717\n_cell_angle_gamma 90.5675\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7552 0.6040 0.9325 1.0000\n Ba Ba2 1.0000 0.7576 0.0633 0.6731 1.0000\n Ba Ba3 1.0000 0.2523 0.6440 0.6100 1.0000\n Ba Ba4 1.0000 0.7368 0.3327 0.3925 1.0000\n Ba Ba5 1.0000 0.2577 0.9844 0.3761 1.0000\n Ba Ba6 1.0000 0.2364 0.3696 0.0120 1.0000\n Cu Cu1 1.0000 0.2504 0.0013 0.0044 1.0000\n Cu Cu2 1.0000 0.7465 0.9933 0.9902 1.0000\n P P1 1.0000 0.0270 0.3175 0.6433 1.0000\n P P2 1.0000 0.4711 0.3342 0.6742 1.0000\n P P3 1.0000 0.5916 0.6896 0.3663 1.0000\n Br Br1 1.0000 0.2544 0.0182 0.7841 1.0000\n Br Br2 1.0000 0.2463 0.7624 0.9782 1.0000\n Br Br3 1.0000 0.7481 0.7925 0.7549 1.0000\n Br Br4 1.0000 0.2509 0.2161 0.2333 1.0000\n Br Br5 1.0000 0.7396 0.2364 0.0291 1.0000\n Br Br6 1.0000 0.7404 0.9660 0.1998 1.0000\n O O1 1.0000 0.9610 0.3398 0.7916 1.0000\n O O2 1.0000 0.2443 0.2756 0.6277 1.0000\n O O3 1.0000 0.5520 0.1900 0.5497 1.0000\n O O4 1.0000 0.9450 0.1784 0.5165 1.0000\n O O5 1.0000 0.4949 0.4587 0.6307 1.0000\n O O6 1.0000 0.9958 0.4545 0.6258 1.0000\n O O7 1.0000 0.5247 0.5615 0.3872 1.0000\n O O8 1.0000 0.9722 0.5626 0.3906 1.0000\n O O9 1.0000 0.5241 0.8404 0.4750 1.0000\n O O10 1.0000 0.9793 0.8430 0.4861 1.0000\n O O11 1.0000 0.0000 0.6945 0.2320 1.0000\n O O12 1.0000 0.5090 0.6851 0.2199 1.0000\n O O13 1.0000 0.9731 0.5543 0.1000 1.0000\n O O14 1.0000 0.5254 0.5416 0.0890 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 62 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KMn2Zn3(Si2O5)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.3265\n_cell_length_b 10.3265\n_cell_length_c 14.3757\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMn2Zn3(Si2O5)6\n_chemical_formula_sum 'K2 Mn4 Zn6 Si24 O60'\n_cell_volume 1327.6033\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0000 0.0000 0.2472 1\n K K1 1 0.0000 0.0000 0.7472 1\n Mn Mn2 1 0.3333 0.6667 0.2504 1\n Mn Mn3 1 0.3333 0.6667 0.7504 1\n Mn Mn4 1 0.6667 0.3333 0.2504 1\n Mn Mn5 1 0.6667 0.3333 0.7504 1\n Zn Zn6 1 0.0000 0.5000 0.7506 1\n Zn Zn7 1 0.5000 0.0000 0.2506 1\n Zn Zn8 1 0.5000 0.0000 0.7506 1\n Zn Zn9 1 0.5000 0.5000 0.7506 1\n Zn Zn10 1 0.0000 0.5000 0.2506 1\n Zn Zn11 1 0.5000 0.5000 0.2506 1\n Si Si12 1 0.2353 0.8871 0.3893 1\n Si Si13 1 0.2353 0.3481 0.1119 1\n Si Si14 1 0.8871 0.2353 0.8893 1\n Si Si15 1 0.6519 0.8871 0.8893 1\n Si Si16 1 0.3481 0.2353 0.3893 1\n Si Si17 1 0.7647 0.6519 0.1119 1\n Si Si18 1 0.7647 0.1129 0.3893 1\n Si Si19 1 0.6519 0.7647 0.6119 1\n Si Si20 1 0.6519 0.8872 0.1119 1\n Si Si21 1 0.8872 0.2353 0.1119 1\n Si Si22 1 0.2353 0.8872 0.6119 1\n Si Si23 1 0.1129 0.7647 0.8893 1\n Si Si24 1 0.1129 0.3481 0.3893 1\n Si Si25 1 0.3481 0.1129 0.8893 1\n Si Si26 1 0.3481 0.1128 0.1119 1\n Si Si27 1 0.2353 0.3481 0.8893 1\n Si Si28 1 0.6519 0.7647 0.3893 1\n Si Si29 1 0.3481 0.2353 0.6119 1\n Si Si30 1 0.1128 0.3481 0.6119 1\n Si Si31 1 0.8872 0.6519 0.6119 1\n Si Si32 1 0.7647 0.6519 0.8893 1\n Si Si33 1 0.1128 0.7647 0.1119 1\n Si Si34 1 0.8871 0.6519 0.3893 1\n Si Si35 1 0.7647 0.1128 0.6119 1\n O O36 1 0.8774 0.6216 0.5006 1\n O O37 1 0.2764 0.0583 0.3610 1\n O O38 1 0.7442 0.6216 0.0006 1\n O O39 1 0.5024 0.6577 0.6712 1\n O O40 1 0.6580 0.1556 0.3298 1\n O O41 1 0.3420 0.8444 0.3298 1\n O O42 1 0.2178 0.9417 0.1404 1\n O O43 1 0.4976 0.1553 0.1712 1\n O O44 1 0.7822 0.7239 0.6404 1\n O O45 1 0.3784 0.1226 0.0006 1\n O O46 1 0.2764 0.2181 0.8610 1\n O O47 1 0.7442 0.1226 0.5006 1\n O O48 1 0.2558 0.8774 0.5006 1\n O O49 1 0.2178 0.2761 0.6404 1\n O O50 1 0.6216 0.7442 0.5006 1\n O O51 1 0.2181 0.9417 0.8610 1\n O O52 1 0.6577 0.1553 0.6712 1\n O O53 1 0.8447 0.5024 0.6712 1\n O O54 1 0.1556 0.4976 0.3298 1\n O O55 1 0.0583 0.2761 0.1404 1\n O O56 1 0.1553 0.4976 0.6712 1\n O O57 1 0.6216 0.8774 0.0006 1\n O O58 1 0.2761 0.0583 0.6404 1\n O O59 1 0.2761 0.2178 0.1404 1\n O O60 1 0.7239 0.7822 0.1404 1\n O O61 1 0.1553 0.6577 0.1712 1\n O O62 1 0.3423 0.4976 0.1712 1\n O O63 1 0.8447 0.3423 0.1712 1\n O O64 1 0.3784 0.2558 0.5006 1\n O O65 1 0.9417 0.2181 0.3610 1\n O O66 1 0.2181 0.2764 0.3610 1\n O O67 1 0.7236 0.7819 0.8610 1\n O O68 1 0.9417 0.2178 0.6404 1\n O O69 1 0.9417 0.7236 0.8610 1\n O O70 1 0.3420 0.4976 0.8298 1\n O O71 1 0.1556 0.6580 0.8298 1\n O O72 1 0.7236 0.9417 0.3610 1\n O O73 1 0.7822 0.0583 0.1404 1\n O O74 1 0.4976 0.1556 0.8298 1\n O O75 1 0.2558 0.3784 0.0006 1\n O O76 1 0.7819 0.7236 0.3610 1\n O O77 1 0.3423 0.8447 0.6712 1\n O O78 1 0.0583 0.7819 0.3610 1\n O O79 1 0.9417 0.7239 0.1404 1\n O O80 1 0.8444 0.3420 0.8298 1\n O O81 1 0.5024 0.8447 0.1712 1\n O O82 1 0.6577 0.5024 0.1712 1\n O O83 1 0.5024 0.6580 0.3298 1\n O O84 1 0.7819 0.0583 0.8610 1\n O O85 1 0.7239 0.9417 0.6404 1\n O O86 1 0.4976 0.3423 0.6712 1\n O O87 1 0.0583 0.7822 0.6404 1\n O O88 1 0.6580 0.5024 0.8298 1\n O O89 1 0.8774 0.2558 0.0006 1\n O O90 1 0.5024 0.8444 0.8298 1\n O O91 1 0.1226 0.3784 0.5006 1\n O O92 1 0.8444 0.5024 0.3298 1\n O O93 1 0.0583 0.2764 0.8610 1\n O O94 1 0.4976 0.3420 0.3298 1\n O O95 1 0.1226 0.7442 0.0006 1\n", + "output": "data_image0\n_chemical_formula_structural K2Mn4Zn6Si24O59\n_chemical_formula_sum \"K2 Mn4 Zn6 Si24 O59\"\n_cell_length_a 10.3265\n_cell_length_b 10.3265\n_cell_length_c 14.3757\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.0000 0.0000 0.2472 1.0000\n K K2 1.0000 0.0000 0.0000 0.7472 1.0000\n Mn Mn1 1.0000 0.3333 0.6667 0.2504 1.0000\n Mn Mn2 1.0000 0.3333 0.6667 0.7504 1.0000\n Mn Mn3 1.0000 0.6667 0.3333 0.2504 1.0000\n Mn Mn4 1.0000 0.6667 0.3333 0.7504 1.0000\n Zn Zn1 1.0000 0.0000 0.5000 0.7506 1.0000\n Zn Zn2 1.0000 0.5000 0.0000 0.2506 1.0000\n Zn Zn3 1.0000 0.5000 0.0000 0.7506 1.0000\n Zn Zn4 1.0000 0.5000 0.5000 0.7506 1.0000\n Zn Zn5 1.0000 0.0000 0.5000 0.2506 1.0000\n Zn Zn6 1.0000 0.5000 0.5000 0.2506 1.0000\n Si Si1 1.0000 0.2353 0.8871 0.3893 1.0000\n Si Si2 1.0000 0.2353 0.3481 0.1119 1.0000\n Si Si3 1.0000 0.8871 0.2353 0.8893 1.0000\n Si Si4 1.0000 0.6519 0.8871 0.8893 1.0000\n Si Si5 1.0000 0.3481 0.2353 0.3893 1.0000\n Si Si6 1.0000 0.7647 0.6519 0.1119 1.0000\n Si Si7 1.0000 0.7647 0.1129 0.3893 1.0000\n Si Si8 1.0000 0.6519 0.7647 0.6119 1.0000\n Si Si9 1.0000 0.6519 0.8872 0.1119 1.0000\n Si Si10 1.0000 0.8872 0.2353 0.1119 1.0000\n Si Si11 1.0000 0.2353 0.8872 0.6119 1.0000\n Si Si12 1.0000 0.1129 0.7647 0.8893 1.0000\n Si Si13 1.0000 0.1129 0.3481 0.3893 1.0000\n Si Si14 1.0000 0.3481 0.1129 0.8893 1.0000\n Si Si15 1.0000 0.3481 0.1128 0.1119 1.0000\n Si Si16 1.0000 0.2353 0.3481 0.8893 1.0000\n Si Si17 1.0000 0.6519 0.7647 0.3893 1.0000\n Si Si18 1.0000 0.3481 0.2353 0.6119 1.0000\n Si Si19 1.0000 0.1128 0.3481 0.6119 1.0000\n Si Si20 1.0000 0.8872 0.6519 0.6119 1.0000\n Si Si21 1.0000 0.7647 0.6519 0.8893 1.0000\n Si Si22 1.0000 0.1128 0.7647 0.1119 1.0000\n Si Si23 1.0000 0.8871 0.6519 0.3893 1.0000\n Si Si24 1.0000 0.7647 0.1128 0.6119 1.0000\n O O1 1.0000 0.8774 0.6216 0.5006 1.0000\n O O2 1.0000 0.2764 0.0583 0.3610 1.0000\n O O3 1.0000 0.7442 0.6216 0.0006 1.0000\n O O4 1.0000 0.5024 0.6577 0.6712 1.0000\n O O5 1.0000 0.6580 0.1556 0.3298 1.0000\n O O6 1.0000 0.3420 0.8444 0.3298 1.0000\n O O7 1.0000 0.2178 0.9417 0.1404 1.0000\n O O8 1.0000 0.4976 0.1553 0.1712 1.0000\n O O9 1.0000 0.7822 0.7239 0.6404 1.0000\n O O10 1.0000 0.3784 0.1226 0.0006 1.0000\n O O11 1.0000 0.2764 0.2181 0.8610 1.0000\n O O12 1.0000 0.7442 0.1226 0.5006 1.0000\n O O13 1.0000 0.2558 0.8774 0.5006 1.0000\n O O14 1.0000 0.2178 0.2761 0.6404 1.0000\n O O15 1.0000 0.6216 0.7442 0.5006 1.0000\n O O16 1.0000 0.2181 0.9417 0.8610 1.0000\n O O17 1.0000 0.6577 0.1553 0.6712 1.0000\n O O18 1.0000 0.8447 0.5024 0.6712 1.0000\n O O19 1.0000 0.1556 0.4976 0.3298 1.0000\n O O20 1.0000 0.0583 0.2761 0.1404 1.0000\n O O21 1.0000 0.1553 0.4976 0.6712 1.0000\n O O22 1.0000 0.6216 0.8774 0.0006 1.0000\n O O23 1.0000 0.2761 0.0583 0.6404 1.0000\n O O24 1.0000 0.2761 0.2178 0.1404 1.0000\n O O25 1.0000 0.7239 0.7822 0.1404 1.0000\n O O26 1.0000 0.1553 0.6577 0.1712 1.0000\n O O27 1.0000 0.8447 0.3423 0.1712 1.0000\n O O28 1.0000 0.3784 0.2558 0.5006 1.0000\n O O29 1.0000 0.9417 0.2181 0.3610 1.0000\n O O30 1.0000 0.2181 0.2764 0.3610 1.0000\n O O31 1.0000 0.7236 0.7819 0.8610 1.0000\n O O32 1.0000 0.9417 0.2178 0.6404 1.0000\n O O33 1.0000 0.9417 0.7236 0.8610 1.0000\n O O34 1.0000 0.3420 0.4976 0.8298 1.0000\n O O35 1.0000 0.1556 0.6580 0.8298 1.0000\n O O36 1.0000 0.7236 0.9417 0.3610 1.0000\n O O37 1.0000 0.7822 0.0583 0.1404 1.0000\n O O38 1.0000 0.4976 0.1556 0.8298 1.0000\n O O39 1.0000 0.2558 0.3784 0.0006 1.0000\n O O40 1.0000 0.7819 0.7236 0.3610 1.0000\n O O41 1.0000 0.3423 0.8447 0.6712 1.0000\n O O42 1.0000 0.0583 0.7819 0.3610 1.0000\n O O43 1.0000 0.9417 0.7239 0.1404 1.0000\n O O44 1.0000 0.8444 0.3420 0.8298 1.0000\n O O45 1.0000 0.5024 0.8447 0.1712 1.0000\n O O46 1.0000 0.6577 0.5024 0.1712 1.0000\n O O47 1.0000 0.5024 0.6580 0.3298 1.0000\n O O48 1.0000 0.7819 0.0583 0.8610 1.0000\n O O49 1.0000 0.7239 0.9417 0.6404 1.0000\n O O50 1.0000 0.4976 0.3423 0.6712 1.0000\n O O51 1.0000 0.0583 0.7822 0.6404 1.0000\n O O52 1.0000 0.6580 0.5024 0.8298 1.0000\n O O53 1.0000 0.8774 0.2558 0.0006 1.0000\n O O54 1.0000 0.5024 0.8444 0.8298 1.0000\n O O55 1.0000 0.1226 0.3784 0.5006 1.0000\n O O56 1.0000 0.8444 0.5024 0.3298 1.0000\n O O57 1.0000 0.0583 0.2764 0.8610 1.0000\n O O58 1.0000 0.4976 0.3420 0.3298 1.0000\n O O59 1.0000 0.1226 0.7442 0.0006 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V2Re2O11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3641\n_cell_length_b 7.8054\n_cell_length_c 9.9992\n_cell_angle_alpha 89.3054\n_cell_angle_beta 91.9029\n_cell_angle_gamma 112.2512\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Re2O11\n_chemical_formula_sum 'V4 Re4 O22'\n_cell_volume 459.4584\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.2264 0.3760 0.2254 1\n V V1 1 0.6331 0.2636 0.5589 1\n V V2 1 0.4289 0.7915 0.0786 1\n V V3 1 0.8132 0.6337 0.7111 1\n Re Re4 1 0.0140 0.0193 0.5129 1\n Re Re5 1 0.7310 0.4724 0.1446 1\n Re Re6 1 0.0125 0.9806 0.0231 1\n Re Re7 1 0.2521 0.5083 0.6468 1\n O O8 1 0.4745 0.8923 0.2220 1\n O O9 1 0.1329 0.2558 0.6390 1\n O O10 1 0.3068 0.1160 0.4669 1\n O O11 1 0.0884 0.1044 0.1782 1\n O O12 1 0.2102 0.4414 0.3780 1\n O O13 1 0.8149 0.1224 0.4626 1\n O O14 1 0.8715 0.7230 0.1327 1\n O O15 1 0.2896 0.5681 0.8138 1\n O O16 1 0.7902 0.5726 0.8689 1\n O O17 1 0.5502 0.2907 0.0454 1\n O O18 1 0.2043 0.8664 0.9809 1\n O O19 1 0.5861 0.1438 0.6938 1\n O O20 1 0.9309 0.4803 0.6134 1\n O O21 1 0.9881 0.4273 0.1321 1\n O O22 1 0.7114 0.9117 0.9819 1\n O O23 1 0.4413 0.5537 0.1209 1\n O O24 1 0.5428 0.4802 0.6126 1\n O O25 1 0.3455 0.7200 0.5618 1\n O O26 1 0.6519 0.4082 0.3097 1\n O O27 1 0.9530 0.8940 0.6720 1\n O O28 1 0.1059 0.1580 0.9106 1\n O O29 1 0.9185 0.8272 0.4102 1\n", + "output": "data_image0\n_chemical_formula_structural V4Re4O21\n_chemical_formula_sum \"V4 Re4 O21\"\n_cell_length_a 6.3641\n_cell_length_b 7.8054\n_cell_length_c 9.9992\n_cell_angle_alpha 89.3054\n_cell_angle_beta 91.9029\n_cell_angle_gamma 112.2512\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.2264 0.3760 0.2254 1.0000\n V V2 1.0000 0.6331 0.2636 0.5589 1.0000\n V V3 1.0000 0.4289 0.7915 0.0786 1.0000\n V V4 1.0000 0.8132 0.6337 0.7111 1.0000\n Re Re1 1.0000 0.0140 0.0193 0.5129 1.0000\n Re Re2 1.0000 0.7310 0.4724 0.1446 1.0000\n Re Re3 1.0000 0.0125 0.9806 0.0231 1.0000\n Re Re4 1.0000 0.2521 0.5083 0.6468 1.0000\n O O1 1.0000 0.4745 0.8923 0.2220 1.0000\n O O2 1.0000 0.1329 0.2558 0.6390 1.0000\n O O3 1.0000 0.3068 0.1160 0.4669 1.0000\n O O4 1.0000 0.0884 0.1044 0.1782 1.0000\n O O5 1.0000 0.2102 0.4414 0.3780 1.0000\n O O6 1.0000 0.8149 0.1224 0.4626 1.0000\n O O7 1.0000 0.8715 0.7230 0.1327 1.0000\n O O8 1.0000 0.2896 0.5681 0.8138 1.0000\n O O9 1.0000 0.7902 0.5726 0.8689 1.0000\n O O10 1.0000 0.2043 0.8664 0.9809 1.0000\n O O11 1.0000 0.5861 0.1438 0.6938 1.0000\n O O12 1.0000 0.9309 0.4803 0.6134 1.0000\n O O13 1.0000 0.9881 0.4273 0.1321 1.0000\n O O14 1.0000 0.7114 0.9117 0.9819 1.0000\n O O15 1.0000 0.4413 0.5537 0.1209 1.0000\n O O16 1.0000 0.5428 0.4802 0.6126 1.0000\n O O17 1.0000 0.3455 0.7200 0.5618 1.0000\n O O18 1.0000 0.6519 0.4082 0.3097 1.0000\n O O19 1.0000 0.9530 0.8940 0.6720 1.0000\n O O20 1.0000 0.1059 0.1580 0.9106 1.0000\n O O21 1.0000 0.9185 0.8272 0.4102 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6201\n_cell_length_b 8.3781\n_cell_length_c 18.7326\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFePO4\n_chemical_formula_sum 'Li12 Fe12 P12 O48'\n_cell_volume 882.0420\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7450 0.0839 0.0826 1\n Li Li1 1 0.7295 0.0871 0.7492 1\n Li Li2 1 0.2450 0.5839 0.4174 1\n Li Li3 1 0.7319 0.0862 0.4157 1\n Li Li4 1 0.7295 0.4129 0.2492 1\n Li Li5 1 0.7319 0.4138 0.9157 1\n Li Li6 1 0.2295 0.5871 0.7508 1\n Li Li7 1 0.2319 0.9138 0.5843 1\n Li Li8 1 0.2450 0.9161 0.9174 1\n Li Li9 1 0.2319 0.5862 0.0843 1\n Li Li10 1 0.2295 0.9129 0.2508 1\n Li Li11 1 0.7450 0.4161 0.5826 1\n Fe Fe12 1 0.7362 0.7512 0.6666 1\n Fe Fe13 1 0.7362 0.7488 0.1666 1\n Fe Fe14 1 0.7367 0.7479 0.3333 1\n Fe Fe15 1 0.2367 0.2479 0.1667 1\n Fe Fe16 1 0.2367 0.2521 0.6667 1\n Fe Fe17 1 0.7348 0.7509 0.4998 1\n Fe Fe18 1 0.2362 0.2512 0.8334 1\n Fe Fe19 1 0.2348 0.2509 0.0002 1\n Fe Fe20 1 0.2348 0.2491 0.5002 1\n Fe Fe21 1 0.2362 0.2488 0.3334 1\n Fe Fe22 1 0.7367 0.7521 0.8333 1\n Fe Fe23 1 0.7348 0.7491 0.9998 1\n P P24 1 0.7378 0.0980 0.2496 1\n P P25 1 0.7378 0.4020 0.7496 1\n P P26 1 0.7362 0.1003 0.9164 1\n P P27 1 0.7362 0.3997 0.4164 1\n P P28 1 0.7339 0.3989 0.0827 1\n P P29 1 0.7339 0.1011 0.5827 1\n P P30 1 0.2339 0.6011 0.9173 1\n P P31 1 0.2362 0.8997 0.0836 1\n P P32 1 0.2378 0.5980 0.2504 1\n P P33 1 0.2339 0.8989 0.4173 1\n P P34 1 0.2362 0.6003 0.5836 1\n P P35 1 0.2378 0.9020 0.7504 1\n O O36 1 0.0155 0.7871 0.7503 1\n O O37 1 0.9582 0.2851 0.4168 1\n O O38 1 0.4615 0.7890 0.7501 1\n O O39 1 0.7334 0.9976 0.5146 1\n O O40 1 0.4582 0.7851 0.0832 1\n O O41 1 0.0113 0.7148 0.9168 1\n O O42 1 0.7334 0.5024 0.0146 1\n O O43 1 0.2362 0.4940 0.1826 1\n O O44 1 0.4582 0.7149 0.5832 1\n O O45 1 0.9582 0.2149 0.9168 1\n O O46 1 0.7368 0.5020 0.3481 1\n O O47 1 0.7360 0.5032 0.1505 1\n O O48 1 0.2379 0.0053 0.8184 1\n O O49 1 0.5113 0.2148 0.5832 1\n O O50 1 0.2368 0.0020 0.1519 1\n O O51 1 0.5113 0.2852 0.0832 1\n O O52 1 0.5155 0.2129 0.2497 1\n O O53 1 0.2360 0.4968 0.8495 1\n O O54 1 0.0113 0.7852 0.4168 1\n O O55 1 0.2379 0.4947 0.3184 1\n O O56 1 0.2334 0.0024 0.4854 1\n O O57 1 0.2334 0.4976 0.9854 1\n O O58 1 0.7360 0.9968 0.6505 1\n O O59 1 0.0123 0.7864 0.0834 1\n O O60 1 0.7355 0.5046 0.4839 1\n O O61 1 0.7379 0.5053 0.6816 1\n O O62 1 0.9615 0.2110 0.2499 1\n O O63 1 0.4572 0.7150 0.9171 1\n O O64 1 0.7355 0.9954 0.9839 1\n O O65 1 0.4615 0.7110 0.2501 1\n O O66 1 0.9572 0.2850 0.0829 1\n O O67 1 0.2360 0.0032 0.3495 1\n O O68 1 0.2362 0.0060 0.6826 1\n O O69 1 0.2355 0.0046 0.0161 1\n O O70 1 0.9615 0.2890 0.7499 1\n O O71 1 0.0123 0.7136 0.5834 1\n O O72 1 0.4572 0.7850 0.4171 1\n O O73 1 0.7362 0.9940 0.3174 1\n O O74 1 0.7368 0.9980 0.8481 1\n O O75 1 0.2368 0.4980 0.6519 1\n O O76 1 0.5155 0.2871 0.7497 1\n O O77 1 0.9572 0.2150 0.5829 1\n O O78 1 0.2355 0.4954 0.5161 1\n O O79 1 0.7362 0.5060 0.8174 1\n O O80 1 0.7379 0.9947 0.1816 1\n O O81 1 0.0155 0.7129 0.2503 1\n O O82 1 0.5123 0.2864 0.4166 1\n O O83 1 0.5123 0.2136 0.9166 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Fe12P11O48\n_chemical_formula_sum \"Li12 Fe12 P11 O48\"\n_cell_length_a 5.6201\n_cell_length_b 8.3781\n_cell_length_c 18.7326\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7450 0.0839 0.0826 1.0000\n Li Li2 1.0000 0.7295 0.0871 0.7492 1.0000\n Li Li3 1.0000 0.2450 0.5839 0.4174 1.0000\n Li Li4 1.0000 0.7319 0.0862 0.4157 1.0000\n Li Li5 1.0000 0.7295 0.4129 0.2492 1.0000\n Li Li6 1.0000 0.7319 0.4138 0.9157 1.0000\n Li Li7 1.0000 0.2295 0.5871 0.7508 1.0000\n Li Li8 1.0000 0.2319 0.9138 0.5843 1.0000\n Li Li9 1.0000 0.2450 0.9161 0.9174 1.0000\n Li Li10 1.0000 0.2319 0.5862 0.0843 1.0000\n Li Li11 1.0000 0.2295 0.9129 0.2508 1.0000\n Li Li12 1.0000 0.7450 0.4161 0.5826 1.0000\n Fe Fe1 1.0000 0.7362 0.7512 0.6666 1.0000\n Fe Fe2 1.0000 0.7362 0.7488 0.1666 1.0000\n Fe Fe3 1.0000 0.7367 0.7479 0.3333 1.0000\n Fe Fe4 1.0000 0.2367 0.2479 0.1667 1.0000\n Fe Fe5 1.0000 0.2367 0.2521 0.6667 1.0000\n Fe Fe6 1.0000 0.7348 0.7509 0.4998 1.0000\n Fe Fe7 1.0000 0.2362 0.2512 0.8334 1.0000\n Fe Fe8 1.0000 0.2348 0.2509 0.0002 1.0000\n Fe Fe9 1.0000 0.2348 0.2491 0.5002 1.0000\n Fe Fe10 1.0000 0.2362 0.2488 0.3334 1.0000\n Fe Fe11 1.0000 0.7367 0.7521 0.8333 1.0000\n Fe Fe12 1.0000 0.7348 0.7491 0.9998 1.0000\n P P1 1.0000 0.7378 0.0980 0.2496 1.0000\n P P2 1.0000 0.7378 0.4020 0.7496 1.0000\n P P3 1.0000 0.7362 0.1003 0.9164 1.0000\n P P4 1.0000 0.7339 0.3989 0.0827 1.0000\n P P5 1.0000 0.7339 0.1011 0.5827 1.0000\n P P6 1.0000 0.2339 0.6011 0.9173 1.0000\n P P7 1.0000 0.2362 0.8997 0.0836 1.0000\n P P8 1.0000 0.2378 0.5980 0.2504 1.0000\n P P9 1.0000 0.2339 0.8989 0.4173 1.0000\n P P10 1.0000 0.2362 0.6003 0.5836 1.0000\n P P11 1.0000 0.2378 0.9020 0.7504 1.0000\n O O1 1.0000 0.0155 0.7871 0.7503 1.0000\n O O2 1.0000 0.9582 0.2851 0.4168 1.0000\n O O3 1.0000 0.4615 0.7890 0.7501 1.0000\n O O4 1.0000 0.7334 0.9976 0.5146 1.0000\n O O5 1.0000 0.4582 0.7851 0.0832 1.0000\n O O6 1.0000 0.0113 0.7148 0.9168 1.0000\n O O7 1.0000 0.7334 0.5024 0.0146 1.0000\n O O8 1.0000 0.2362 0.4940 0.1826 1.0000\n O O9 1.0000 0.4582 0.7149 0.5832 1.0000\n O O10 1.0000 0.9582 0.2149 0.9168 1.0000\n O O11 1.0000 0.7368 0.5020 0.3481 1.0000\n O O12 1.0000 0.7360 0.5032 0.1505 1.0000\n O O13 1.0000 0.2379 0.0053 0.8184 1.0000\n O O14 1.0000 0.5113 0.2148 0.5832 1.0000\n O O15 1.0000 0.2368 0.0020 0.1519 1.0000\n O O16 1.0000 0.5113 0.2852 0.0832 1.0000\n O O17 1.0000 0.5155 0.2129 0.2497 1.0000\n O O18 1.0000 0.2360 0.4968 0.8495 1.0000\n O O19 1.0000 0.0113 0.7852 0.4168 1.0000\n O O20 1.0000 0.2379 0.4947 0.3184 1.0000\n O O21 1.0000 0.2334 0.0024 0.4854 1.0000\n O O22 1.0000 0.2334 0.4976 0.9854 1.0000\n O O23 1.0000 0.7360 0.9968 0.6505 1.0000\n O O24 1.0000 0.0123 0.7864 0.0834 1.0000\n O O25 1.0000 0.7355 0.5046 0.4839 1.0000\n O O26 1.0000 0.7379 0.5053 0.6816 1.0000\n O O27 1.0000 0.9615 0.2110 0.2499 1.0000\n O O28 1.0000 0.4572 0.7150 0.9171 1.0000\n O O29 1.0000 0.7355 0.9954 0.9839 1.0000\n O O30 1.0000 0.4615 0.7110 0.2501 1.0000\n O O31 1.0000 0.9572 0.2850 0.0829 1.0000\n O O32 1.0000 0.2360 0.0032 0.3495 1.0000\n O O33 1.0000 0.2362 0.0060 0.6826 1.0000\n O O34 1.0000 0.2355 0.0046 0.0161 1.0000\n O O35 1.0000 0.9615 0.2890 0.7499 1.0000\n O O36 1.0000 0.0123 0.7136 0.5834 1.0000\n O O37 1.0000 0.4572 0.7850 0.4171 1.0000\n O O38 1.0000 0.7362 0.9940 0.3174 1.0000\n O O39 1.0000 0.7368 0.9980 0.8481 1.0000\n O O40 1.0000 0.2368 0.4980 0.6519 1.0000\n O O41 1.0000 0.5155 0.2871 0.7497 1.0000\n O O42 1.0000 0.9572 0.2150 0.5829 1.0000\n O O43 1.0000 0.2355 0.4954 0.5161 1.0000\n O O44 1.0000 0.7362 0.5060 0.8174 1.0000\n O O45 1.0000 0.7379 0.9947 0.1816 1.0000\n O O46 1.0000 0.0155 0.7129 0.2503 1.0000\n O O47 1.0000 0.5123 0.2864 0.4166 1.0000\n O O48 1.0000 0.5123 0.2136 0.9166 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TlCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8522\n_cell_length_b 8.7732\n_cell_length_c 14.9079\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCrO4\n_chemical_formula_sum 'Tl8 Cr8 O32'\n_cell_volume 765.4183\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.2500 0.3200 0.6036 1\n Tl Tl1 1 0.7500 0.8200 0.8964 1\n Tl Tl2 1 0.2500 0.0367 0.3705 1\n Tl Tl3 1 0.7500 0.5367 0.1295 1\n Tl Tl4 1 0.7500 0.6800 0.3964 1\n Tl Tl5 1 0.2500 0.1800 0.1036 1\n Tl Tl6 1 0.7500 0.9633 0.6295 1\n Tl Tl7 1 0.2500 0.4633 0.8705 1\n Cr Cr8 1 0.7500 0.2808 0.4669 1\n Cr Cr9 1 0.7500 0.2192 0.9669 1\n Cr Cr10 1 0.2500 0.0192 0.7854 1\n Cr Cr11 1 0.7500 0.9808 0.2146 1\n Cr Cr12 1 0.7500 0.5192 0.7146 1\n Cr Cr13 1 0.2500 0.7808 0.0331 1\n Cr Cr14 1 0.2500 0.7192 0.5331 1\n Cr Cr15 1 0.2500 0.4808 0.2854 1\n O O16 1 0.2500 0.7432 0.1386 1\n O O17 1 0.4887 0.9120 0.7983 1\n O O18 1 0.7500 0.4683 0.4840 1\n O O19 1 0.7500 0.8451 0.1421 1\n O O20 1 0.0148 0.6998 0.9843 1\n O O21 1 0.4852 0.6998 0.9843 1\n O O22 1 0.2500 0.4055 0.1811 1\n O O23 1 0.0113 0.9120 0.7983 1\n O O24 1 0.2500 0.7568 0.6386 1\n O O25 1 0.2500 0.5317 0.5160 1\n O O26 1 0.2500 0.0945 0.6811 1\n O O27 1 0.9887 0.0880 0.2017 1\n O O28 1 0.7500 0.0317 0.9840 1\n O O29 1 0.7500 0.5945 0.8189 1\n O O30 1 0.9887 0.4120 0.7017 1\n O O31 1 0.7500 0.9055 0.3189 1\n O O32 1 0.5113 0.4120 0.7017 1\n O O33 1 0.9852 0.3002 0.0157 1\n O O34 1 0.2500 0.3451 0.3579 1\n O O35 1 0.2500 0.9683 0.0160 1\n O O36 1 0.0113 0.5880 0.2983 1\n O O37 1 0.5148 0.3002 0.0157 1\n O O38 1 0.7500 0.2568 0.8614 1\n O O39 1 0.9852 0.1998 0.5157 1\n O O40 1 0.0148 0.8002 0.4843 1\n O O41 1 0.7500 0.6549 0.6421 1\n O O42 1 0.4887 0.5880 0.2983 1\n O O43 1 0.7500 0.2432 0.3614 1\n O O44 1 0.5113 0.0880 0.2017 1\n O O45 1 0.5148 0.1998 0.5157 1\n O O46 1 0.2500 0.1549 0.8579 1\n O O47 1 0.4852 0.8002 0.4843 1\n", + "output": "data_image0\n_chemical_formula_structural Tl7Cr8O32\n_chemical_formula_sum \"Tl7 Cr8 O32\"\n_cell_length_a 5.8522\n_cell_length_b 8.7732\n_cell_length_c 14.9079\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.3200 0.6036 1.0000\n Tl Tl2 1.0000 0.7500 0.8200 0.8964 1.0000\n Tl Tl3 1.0000 0.2500 0.0367 0.3705 1.0000\n Tl Tl4 1.0000 0.7500 0.6800 0.3964 1.0000\n Tl Tl5 1.0000 0.2500 0.1800 0.1036 1.0000\n Tl Tl6 1.0000 0.7500 0.9633 0.6295 1.0000\n Tl Tl7 1.0000 0.2500 0.4633 0.8705 1.0000\n Cr Cr1 1.0000 0.7500 0.2808 0.4669 1.0000\n Cr Cr2 1.0000 0.7500 0.2192 0.9669 1.0000\n Cr Cr3 1.0000 0.2500 0.0192 0.7854 1.0000\n Cr Cr4 1.0000 0.7500 0.9808 0.2146 1.0000\n Cr Cr5 1.0000 0.7500 0.5192 0.7146 1.0000\n Cr Cr6 1.0000 0.2500 0.7808 0.0331 1.0000\n Cr Cr7 1.0000 0.2500 0.7192 0.5331 1.0000\n Cr Cr8 1.0000 0.2500 0.4808 0.2854 1.0000\n O O1 1.0000 0.2500 0.7432 0.1386 1.0000\n O O2 1.0000 0.4887 0.9120 0.7983 1.0000\n O O3 1.0000 0.7500 0.4683 0.4840 1.0000\n O O4 1.0000 0.7500 0.8451 0.1421 1.0000\n O O5 1.0000 0.0148 0.6998 0.9843 1.0000\n O O6 1.0000 0.4852 0.6998 0.9843 1.0000\n O O7 1.0000 0.2500 0.4055 0.1811 1.0000\n O O8 1.0000 0.0113 0.9120 0.7983 1.0000\n O O9 1.0000 0.2500 0.7568 0.6386 1.0000\n O O10 1.0000 0.2500 0.5317 0.5160 1.0000\n O O11 1.0000 0.2500 0.0945 0.6811 1.0000\n O O12 1.0000 0.9887 0.0880 0.2017 1.0000\n O O13 1.0000 0.7500 0.0317 0.9840 1.0000\n O O14 1.0000 0.7500 0.5945 0.8189 1.0000\n O O15 1.0000 0.9887 0.4120 0.7017 1.0000\n O O16 1.0000 0.7500 0.9055 0.3189 1.0000\n O O17 1.0000 0.5113 0.4120 0.7017 1.0000\n O O18 1.0000 0.9852 0.3002 0.0157 1.0000\n O O19 1.0000 0.2500 0.3451 0.3579 1.0000\n O O20 1.0000 0.2500 0.9683 0.0160 1.0000\n O O21 1.0000 0.0113 0.5880 0.2983 1.0000\n O O22 1.0000 0.5148 0.3002 0.0157 1.0000\n O O23 1.0000 0.7500 0.2568 0.8614 1.0000\n O O24 1.0000 0.9852 0.1998 0.5157 1.0000\n O O25 1.0000 0.0148 0.8002 0.4843 1.0000\n O O26 1.0000 0.7500 0.6549 0.6421 1.0000\n O O27 1.0000 0.4887 0.5880 0.2983 1.0000\n O O28 1.0000 0.7500 0.2432 0.3614 1.0000\n O O29 1.0000 0.5113 0.0880 0.2017 1.0000\n O O30 1.0000 0.5148 0.1998 0.5157 1.0000\n O O31 1.0000 0.2500 0.1549 0.8579 1.0000\n O O32 1.0000 0.4852 0.8002 0.4843 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr3La4O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4513\n_cell_length_b 9.4646\n_cell_length_c 10.6906\n_cell_angle_alpha 79.5937\n_cell_angle_beta 70.7480\n_cell_angle_gamma 73.2487\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3La4O9\n_chemical_formula_sum 'Sr6 La8 O18'\n_cell_volume 678.5105\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0621 0.4226 0.0582 1\n Sr Sr1 1 0.3814 0.1834 0.2248 1\n Sr Sr2 1 0.0699 0.8641 0.7722 1\n Sr Sr3 1 0.6984 0.4373 0.4480 1\n Sr Sr4 1 0.8673 0.1746 0.9436 1\n Sr Sr5 1 0.8068 0.7583 0.4898 1\n La La6 1 0.4281 0.1252 0.8741 1\n La La7 1 0.1894 0.8561 0.0766 1\n La La8 1 0.4016 0.1465 0.5550 1\n La La9 1 0.3029 0.8118 0.3989 1\n La La10 1 0.5489 0.5187 0.8412 1\n La La11 1 0.8781 0.1115 0.3039 1\n La La12 1 0.7213 0.8173 0.1009 1\n La La13 1 0.0727 0.4772 0.6949 1\n O O14 1 0.9957 0.3190 0.2857 1\n O O15 1 0.2653 0.0419 0.4450 1\n O O16 1 0.1948 0.0797 0.7710 1\n O O17 1 0.1094 0.7034 0.6067 1\n O O18 1 0.0657 0.8094 0.3038 1\n O O19 1 0.0396 0.6926 0.9901 1\n O O20 1 0.4474 0.3159 0.9863 1\n O O21 1 0.5597 0.2737 0.3562 1\n O O22 1 0.3944 0.3448 0.7026 1\n O O23 1 0.3957 0.9204 0.1691 1\n O O24 1 0.4350 0.7466 0.9021 1\n O O25 1 0.7390 0.9842 0.8936 1\n O O26 1 0.7910 0.5146 0.6278 1\n O O27 1 0.6323 0.6907 0.3479 1\n O O28 1 0.1326 0.1393 0.0454 1\n O O29 1 0.8538 0.4432 0.8958 1\n O O30 1 0.7834 0.0172 0.1536 1\n O O31 1 0.7061 0.0143 0.5209 1\n", + "output": "data_image0\n_chemical_formula_structural Sr6La8O17\n_chemical_formula_sum \"Sr6 La8 O17\"\n_cell_length_a 7.4513\n_cell_length_b 9.4646\n_cell_length_c 10.6906\n_cell_angle_alpha 79.5937\n_cell_angle_beta 70.7480\n_cell_angle_gamma 73.2487\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0621 0.4226 0.0582 1.0000\n Sr Sr2 1.0000 0.3814 0.1834 0.2248 1.0000\n Sr Sr3 1.0000 0.0699 0.8641 0.7722 1.0000\n Sr Sr4 1.0000 0.6984 0.4373 0.4480 1.0000\n Sr Sr5 1.0000 0.8673 0.1746 0.9436 1.0000\n Sr Sr6 1.0000 0.8068 0.7583 0.4898 1.0000\n La La1 1.0000 0.4281 0.1252 0.8741 1.0000\n La La2 1.0000 0.1894 0.8561 0.0766 1.0000\n La La3 1.0000 0.4016 0.1465 0.5550 1.0000\n La La4 1.0000 0.3029 0.8118 0.3989 1.0000\n La La5 1.0000 0.5489 0.5187 0.8412 1.0000\n La La6 1.0000 0.8781 0.1115 0.3039 1.0000\n La La7 1.0000 0.7213 0.8173 0.1009 1.0000\n La La8 1.0000 0.0727 0.4772 0.6949 1.0000\n O O1 1.0000 0.9957 0.3190 0.2857 1.0000\n O O2 1.0000 0.2653 0.0419 0.4450 1.0000\n O O3 1.0000 0.1948 0.0797 0.7710 1.0000\n O O4 1.0000 0.1094 0.7034 0.6067 1.0000\n O O5 1.0000 0.0657 0.8094 0.3038 1.0000\n O O6 1.0000 0.0396 0.6926 0.9901 1.0000\n O O7 1.0000 0.4474 0.3159 0.9863 1.0000\n O O8 1.0000 0.5597 0.2737 0.3562 1.0000\n O O9 1.0000 0.3944 0.3448 0.7026 1.0000\n O O10 1.0000 0.3957 0.9204 0.1691 1.0000\n O O11 1.0000 0.4350 0.7466 0.9021 1.0000\n O O12 1.0000 0.7910 0.5146 0.6278 1.0000\n O O13 1.0000 0.6323 0.6907 0.3479 1.0000\n O O14 1.0000 0.1326 0.1393 0.0454 1.0000\n O O15 1.0000 0.8538 0.4432 0.8958 1.0000\n O O16 1.0000 0.7834 0.0172 0.1536 1.0000\n O O17 1.0000 0.7061 0.0143 0.5209 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 55 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Rb6Te3P6(H13O20)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.1662\n_cell_length_b 11.4243\n_cell_length_c 11.7546\n_cell_angle_alpha 100.4367\n_cell_angle_beta 109.1482\n_cell_angle_gamma 96.5861\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb6Te3P6(H13O20)2\n_chemical_formula_sum 'Rb6 Te3 P6 H26 O40'\n_cell_volume 1000.7657\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.3011 0.9036 0.7987 1\n Rb Rb1 1 0.6989 0.0964 0.2013 1\n Rb Rb2 1 0.9785 0.7187 0.1953 1\n Rb Rb3 1 0.0215 0.2813 0.8047 1\n Rb Rb4 1 0.6145 0.6938 0.6026 1\n Rb Rb5 1 0.3855 0.3062 0.3974 1\n Te Te6 1 0.0000 0.0000 0.0000 1\n Te Te7 1 0.5000 0.0000 0.5000 1\n Te Te8 1 0.0000 0.5000 0.5000 1\n P P9 1 0.3880 0.5693 0.2277 1\n P P10 1 0.6120 0.4307 0.7723 1\n P P11 1 0.5191 0.7760 0.1378 1\n P P12 1 0.4809 0.2240 0.8622 1\n P P13 1 0.4985 0.6374 0.8970 1\n P P14 1 0.5015 0.3626 0.1030 1\n H H15 1 0.7241 0.8535 0.9515 1\n H H16 1 0.2759 0.1465 0.0485 1\n H H17 1 0.2510 0.8987 0.0933 1\n H H18 1 0.7490 0.1013 0.9067 1\n H H19 1 0.0041 0.7898 0.8968 1\n H H20 1 0.9959 0.2102 0.1032 1\n H H21 1 0.6578 0.8747 0.3849 1\n H H22 1 0.3422 0.1253 0.6151 1\n H H23 1 0.2171 0.8731 0.4684 1\n H H24 1 0.7829 0.1269 0.5316 1\n H H25 1 0.3420 0.0015 0.2756 1\n H H26 1 0.6580 0.9985 0.7244 1\n H H27 1 0.2065 0.5468 0.3932 1\n H H28 1 0.7935 0.4532 0.6068 1\n H H29 1 0.1552 0.6058 0.7227 1\n H H30 1 0.8448 0.3942 0.2773 1\n H H31 1 0.7654 0.6006 0.3775 1\n H H32 1 0.2346 0.3994 0.6225 1\n H H33 1 0.9414 0.5933 0.8719 1\n H H34 1 0.0586 0.4067 0.1281 1\n H H35 1 0.1427 0.6439 0.9412 1\n H H36 1 0.8573 0.3561 0.0588 1\n H H37 1 0.9465 0.9067 0.5256 1\n H H38 1 0.0535 0.0933 0.4744 1\n H H39 1 0.0008 0.7806 0.5093 1\n H H40 1 0.9992 0.2194 0.4907 1\n O O41 1 0.8001 0.9157 0.0283 1\n O O42 1 0.1999 0.0843 0.9717 1\n O O43 1 0.1596 0.9308 0.1259 1\n O O44 1 0.8404 0.0692 0.8741 1\n O O45 1 0.9846 0.8665 0.8654 1\n O O46 1 0.0154 0.1335 0.1346 1\n O O47 1 0.6664 0.8967 0.4747 1\n O O48 1 0.3336 0.1033 0.5253 1\n O O49 1 0.3065 0.8596 0.4286 1\n O O50 1 0.6935 0.1404 0.5714 1\n O O51 1 0.5405 0.9587 0.6609 1\n O O52 1 0.4595 0.0413 0.3391 1\n O O53 1 0.2250 0.5556 0.4828 1\n O O54 1 0.7750 0.4444 0.5172 1\n O O55 1 0.0691 0.6283 0.6503 1\n O O56 1 0.9309 0.3717 0.3497 1\n O O57 1 0.8988 0.6187 0.4086 1\n O O58 1 0.1012 0.3813 0.5914 1\n O O59 1 0.2115 0.5348 0.2406 1\n O O60 1 0.7885 0.4652 0.7594 1\n O O61 1 0.5500 0.5846 0.3395 1\n O O62 1 0.4500 0.4154 0.6605 1\n O O63 1 0.3772 0.6890 0.1716 1\n O O64 1 0.6228 0.3110 0.8284 1\n O O65 1 0.6063 0.5272 0.8894 1\n O O66 1 0.3937 0.4728 0.1106 1\n O O67 1 0.5838 0.6815 0.0482 1\n O O68 1 0.4162 0.3185 0.9518 1\n O O69 1 0.6779 0.8316 0.2517 1\n O O70 1 0.3221 0.1684 0.7483 1\n O O71 1 0.4156 0.8553 0.0644 1\n O O72 1 0.5844 0.1447 0.9356 1\n O O73 1 0.5626 0.7331 0.8409 1\n O O74 1 0.4374 0.2669 0.1591 1\n O O75 1 0.3040 0.5898 0.8565 1\n O O76 1 0.6960 0.4102 0.1435 1\n O O77 1 0.0260 0.6616 0.9370 1\n O O78 1 0.9740 0.3384 0.0630 1\n O O79 1 0.0507 0.8681 0.5398 1\n O O80 1 0.9493 0.1319 0.4602 1\n", + "output": "data_image0\n_chemical_formula_structural Rb6Te3P6H26O39\n_chemical_formula_sum \"Rb6 Te3 P6 H26 O39\"\n_cell_length_a 8.1662\n_cell_length_b 11.4243\n_cell_length_c 11.7546\n_cell_angle_alpha 100.4367\n_cell_angle_beta 109.1482\n_cell_angle_gamma 96.5861\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.3011 0.9036 0.7987 1.0000\n Rb Rb2 1.0000 0.6989 0.0964 0.2013 1.0000\n Rb Rb3 1.0000 0.9785 0.7187 0.1953 1.0000\n Rb Rb4 1.0000 0.0215 0.2813 0.8047 1.0000\n Rb Rb5 1.0000 0.6145 0.6938 0.6026 1.0000\n Rb Rb6 1.0000 0.3855 0.3062 0.3974 1.0000\n Te Te1 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te2 1.0000 0.5000 1.0000 0.5000 1.0000\n Te Te3 1.0000 0.0000 0.5000 0.5000 1.0000\n P P1 1.0000 0.3880 0.5693 0.2277 1.0000\n P P2 1.0000 0.6120 0.4307 0.7723 1.0000\n P P3 1.0000 0.5191 0.7760 0.1378 1.0000\n P P4 1.0000 0.4809 0.2240 0.8622 1.0000\n P P5 1.0000 0.4985 0.6374 0.8970 1.0000\n P P6 1.0000 0.5015 0.3626 0.1030 1.0000\n H H1 1.0000 0.7241 0.8535 0.9515 1.0000\n H H2 1.0000 0.2759 0.1465 0.0485 1.0000\n H H3 1.0000 0.2510 0.8987 0.0933 1.0000\n H H4 1.0000 0.7490 0.1013 0.9067 1.0000\n H H5 1.0000 0.0041 0.7898 0.8968 1.0000\n H H6 1.0000 0.9959 0.2102 0.1032 1.0000\n H H7 1.0000 0.6578 0.8747 0.3849 1.0000\n H H8 1.0000 0.3422 0.1253 0.6151 1.0000\n H H9 1.0000 0.2171 0.8731 0.4684 1.0000\n H H10 1.0000 0.7829 0.1269 0.5316 1.0000\n H H11 1.0000 0.3420 0.0015 0.2756 1.0000\n H H12 1.0000 0.6580 0.9985 0.7244 1.0000\n H H13 1.0000 0.2065 0.5468 0.3932 1.0000\n H H14 1.0000 0.7935 0.4532 0.6068 1.0000\n H H15 1.0000 0.1552 0.6058 0.7227 1.0000\n H H16 1.0000 0.8448 0.3942 0.2773 1.0000\n H H17 1.0000 0.7654 0.6006 0.3775 1.0000\n H H18 1.0000 0.2346 0.3994 0.6225 1.0000\n H H19 1.0000 0.9414 0.5933 0.8719 1.0000\n H H20 1.0000 0.0586 0.4067 0.1281 1.0000\n H H21 1.0000 0.1427 0.6439 0.9412 1.0000\n H H22 1.0000 0.8573 0.3561 0.0588 1.0000\n H H23 1.0000 0.9465 0.9067 0.5256 1.0000\n H H24 1.0000 0.0535 0.0933 0.4744 1.0000\n H H25 1.0000 0.0008 0.7806 0.5093 1.0000\n H H26 1.0000 0.9992 0.2194 0.4907 1.0000\n O O1 1.0000 0.8001 0.9157 0.0283 1.0000\n O O2 1.0000 0.1999 0.0843 0.9717 1.0000\n O O3 1.0000 0.1596 0.9308 0.1259 1.0000\n O O4 1.0000 0.8404 0.0692 0.8741 1.0000\n O O5 1.0000 0.9846 0.8665 0.8654 1.0000\n O O6 1.0000 0.0154 0.1335 0.1346 1.0000\n O O7 1.0000 0.6664 0.8967 0.4747 1.0000\n O O8 1.0000 0.3336 0.1033 0.5253 1.0000\n O O9 1.0000 0.3065 0.8596 0.4286 1.0000\n O O10 1.0000 0.6935 0.1404 0.5714 1.0000\n O O11 1.0000 0.5405 0.9587 0.6609 1.0000\n O O12 1.0000 0.4595 0.0413 0.3391 1.0000\n O O13 1.0000 0.2250 0.5556 0.4828 1.0000\n O O14 1.0000 0.7750 0.4444 0.5172 1.0000\n O O15 1.0000 0.9309 0.3717 0.3497 1.0000\n O O16 1.0000 0.8988 0.6187 0.4086 1.0000\n O O17 1.0000 0.1012 0.3813 0.5914 1.0000\n O O18 1.0000 0.2115 0.5348 0.2406 1.0000\n O O19 1.0000 0.7885 0.4652 0.7594 1.0000\n O O20 1.0000 0.5500 0.5846 0.3395 1.0000\n O O21 1.0000 0.4500 0.4154 0.6605 1.0000\n O O22 1.0000 0.3772 0.6890 0.1716 1.0000\n O O23 1.0000 0.6228 0.3110 0.8284 1.0000\n O O24 1.0000 0.6063 0.5272 0.8894 1.0000\n O O25 1.0000 0.3937 0.4728 0.1106 1.0000\n O O26 1.0000 0.5838 0.6815 0.0482 1.0000\n O O27 1.0000 0.4162 0.3185 0.9518 1.0000\n O O28 1.0000 0.6779 0.8316 0.2517 1.0000\n O O29 1.0000 0.3221 0.1684 0.7483 1.0000\n O O30 1.0000 0.4156 0.8553 0.0644 1.0000\n O O31 1.0000 0.5844 0.1447 0.9356 1.0000\n O O32 1.0000 0.5626 0.7331 0.8409 1.0000\n O O33 1.0000 0.4374 0.2669 0.1591 1.0000\n O O34 1.0000 0.3040 0.5898 0.8565 1.0000\n O O35 1.0000 0.6960 0.4102 0.1435 1.0000\n O O36 1.0000 0.0260 0.6616 0.9370 1.0000\n O O37 1.0000 0.9740 0.3384 0.0630 1.0000\n O O38 1.0000 0.0507 0.8681 0.5398 1.0000\n O O39 1.0000 0.9493 0.1319 0.4602 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 47 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2TeH10(NO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1962\n_cell_length_b 7.0552\n_cell_length_c 13.3494\n_cell_angle_alpha 80.0335\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2TeH10(NO7)2\n_chemical_formula_sum 'K4 Te2 H20 N4 O28'\n_cell_volume 667.5293\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5188 0.4895 0.3402 1\n K K1 1 0.0188 0.5105 0.1598 1\n K K2 1 0.4812 0.5105 0.6598 1\n K K3 1 0.9812 0.4895 0.8402 1\n Te Te4 1 0.5000 0.0000 0.5000 1\n Te Te5 1 0.0000 0.0000 0.0000 1\n H H6 1 0.1962 0.8191 0.5085 1\n H H7 1 0.6962 0.1809 0.9915 1\n H H8 1 0.8038 0.1809 0.4915 1\n H H9 1 0.3038 0.8191 0.0085 1\n H H10 1 0.2377 0.2446 0.0313 1\n H H11 1 0.7377 0.7554 0.4687 1\n H H12 1 0.7623 0.7554 0.9687 1\n H H13 1 0.2623 0.2446 0.5313 1\n H H14 1 0.4335 0.9812 0.3180 1\n H H15 1 0.9335 0.0188 0.1820 1\n H H16 1 0.5665 0.0188 0.6820 1\n H H17 1 0.0665 0.9812 0.8180 1\n H H18 1 0.1180 0.1191 0.3148 1\n H H19 1 0.6180 0.8809 0.1852 1\n H H20 1 0.8820 0.8809 0.6852 1\n H H21 1 0.3820 0.1191 0.8148 1\n H H22 1 0.4026 0.8703 0.1653 1\n H H23 1 0.9026 0.1297 0.3347 1\n H H24 1 0.5974 0.1297 0.8347 1\n H H25 1 0.0974 0.8703 0.6653 1\n N N26 1 0.5128 0.3420 0.1193 1\n N N27 1 0.0128 0.6580 0.3807 1\n N N28 1 0.4872 0.6580 0.8807 1\n N N29 1 0.9872 0.3420 0.6193 1\n O O30 1 0.2197 0.8600 0.0606 1\n O O31 1 0.7197 0.1400 0.4394 1\n O O32 1 0.7803 0.1400 0.9394 1\n O O33 1 0.2803 0.8600 0.5606 1\n O O34 1 0.0982 0.2454 0.0258 1\n O O35 1 0.5982 0.7546 0.4742 1\n O O36 1 0.9018 0.7546 0.9742 1\n O O37 1 0.4018 0.2454 0.5258 1\n O O38 1 0.3807 0.0608 0.3666 1\n O O39 1 0.8807 0.9392 0.1334 1\n O O40 1 0.6193 0.9392 0.6334 1\n O O41 1 0.1193 0.0608 0.8666 1\n O O42 1 0.3761 0.4031 0.1625 1\n O O43 1 0.8761 0.5969 0.3375 1\n O O44 1 0.6239 0.5969 0.8375 1\n O O45 1 0.1239 0.4031 0.6625 1\n O O46 1 0.1755 0.6408 0.3497 1\n O O47 1 0.6755 0.3592 0.1503 1\n O O48 1 0.8245 0.3592 0.6503 1\n O O49 1 0.3245 0.6408 0.8497 1\n O O50 1 0.9848 0.7421 0.4581 1\n O O51 1 0.4848 0.2579 0.0419 1\n O O52 1 0.0152 0.2579 0.5419 1\n O O53 1 0.5152 0.7421 0.9581 1\n O O54 1 0.4971 0.8584 0.2199 1\n O O55 1 0.9971 0.1416 0.2801 1\n O O56 1 0.5029 0.1416 0.7801 1\n O O57 1 0.0029 0.8584 0.7199 1\n", + "output": "data_image0\n_chemical_formula_structural K4Te2H20N4O27\n_chemical_formula_sum \"K4 Te2 H20 N4 O27\"\n_cell_length_a 7.1962\n_cell_length_b 7.0552\n_cell_length_c 13.3494\n_cell_angle_alpha 80.0335\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.5188 0.4895 0.3402 1.0000\n K K2 1.0000 0.0188 0.5105 0.1598 1.0000\n K K3 1.0000 0.4812 0.5105 0.6598 1.0000\n K K4 1.0000 0.9812 0.4895 0.8402 1.0000\n Te Te1 1.0000 0.5000 0.0000 0.5000 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n H H1 1.0000 0.1962 0.8191 0.5085 1.0000\n H H2 1.0000 0.6962 0.1809 0.9915 1.0000\n H H3 1.0000 0.8038 0.1809 0.4915 1.0000\n H H4 1.0000 0.3038 0.8191 0.0085 1.0000\n H H5 1.0000 0.2377 0.2446 0.0313 1.0000\n H H6 1.0000 0.7377 0.7554 0.4687 1.0000\n H H7 1.0000 0.7623 0.7554 0.9687 1.0000\n H H8 1.0000 0.2623 0.2446 0.5313 1.0000\n H H9 1.0000 0.4335 0.9812 0.3180 1.0000\n H H10 1.0000 0.9335 0.0188 0.1820 1.0000\n H H11 1.0000 0.5665 0.0188 0.6820 1.0000\n H H12 1.0000 0.0665 0.9812 0.8180 1.0000\n H H13 1.0000 0.1180 0.1191 0.3148 1.0000\n H H14 1.0000 0.6180 0.8809 0.1852 1.0000\n H H15 1.0000 0.8820 0.8809 0.6852 1.0000\n H H16 1.0000 0.3820 0.1191 0.8148 1.0000\n H H17 1.0000 0.4026 0.8703 0.1653 1.0000\n H H18 1.0000 0.9026 0.1297 0.3347 1.0000\n H H19 1.0000 0.5974 0.1297 0.8347 1.0000\n H H20 1.0000 0.0974 0.8703 0.6653 1.0000\n N N1 1.0000 0.5128 0.3420 0.1193 1.0000\n N N2 1.0000 0.0128 0.6580 0.3807 1.0000\n N N3 1.0000 0.4872 0.6580 0.8807 1.0000\n N N4 1.0000 0.9872 0.3420 0.6193 1.0000\n O O1 1.0000 0.2197 0.8600 0.0606 1.0000\n O O2 1.0000 0.7197 0.1400 0.4394 1.0000\n O O3 1.0000 0.7803 0.1400 0.9394 1.0000\n O O4 1.0000 0.2803 0.8600 0.5606 1.0000\n O O5 1.0000 0.0982 0.2454 0.0258 1.0000\n O O6 1.0000 0.5982 0.7546 0.4742 1.0000\n O O7 1.0000 0.9018 0.7546 0.9742 1.0000\n O O8 1.0000 0.4018 0.2454 0.5258 1.0000\n O O9 1.0000 0.3807 0.0608 0.3666 1.0000\n O O10 1.0000 0.8807 0.9392 0.1334 1.0000\n O O11 1.0000 0.6193 0.9392 0.6334 1.0000\n O O12 1.0000 0.1193 0.0608 0.8666 1.0000\n O O13 1.0000 0.3761 0.4031 0.1625 1.0000\n O O14 1.0000 0.8761 0.5969 0.3375 1.0000\n O O15 1.0000 0.6239 0.5969 0.8375 1.0000\n O O16 1.0000 0.1239 0.4031 0.6625 1.0000\n O O17 1.0000 0.1755 0.6408 0.3497 1.0000\n O O18 1.0000 0.8245 0.3592 0.6503 1.0000\n O O19 1.0000 0.3245 0.6408 0.8497 1.0000\n O O20 1.0000 0.9848 0.7421 0.4581 1.0000\n O O21 1.0000 0.4848 0.2579 0.0419 1.0000\n O O22 1.0000 0.0152 0.2579 0.5419 1.0000\n O O23 1.0000 0.5152 0.7421 0.9581 1.0000\n O O24 1.0000 0.4971 0.8584 0.2199 1.0000\n O O25 1.0000 0.9971 0.1416 0.2801 1.0000\n O O26 1.0000 0.5029 0.1416 0.7801 1.0000\n O O27 1.0000 0.0029 0.8584 0.7199 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2Si(H5O4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6758\n_cell_length_b 7.9611\n_cell_length_c 8.5871\n_cell_angle_alpha 108.8808\n_cell_angle_beta 98.5825\n_cell_angle_gamma 104.3057\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Si(H5O4)2\n_chemical_formula_sum 'Na4 Si2 H20 O16'\n_cell_volume 405.1452\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1869 0.4582 0.8494 1\n Na Na1 1 0.8131 0.5418 0.1506 1\n Na Na2 1 0.6315 0.3166 0.6623 1\n Na Na3 1 0.3685 0.6834 0.3377 1\n Si Si4 1 0.9700 0.0338 0.7664 1\n Si Si5 1 0.0300 0.9662 0.2336 1\n H H6 1 0.7820 0.9214 0.9369 1\n H H7 1 0.2180 0.0786 0.0631 1\n H H8 1 0.9255 0.1375 0.5436 1\n H H9 1 0.0745 0.8625 0.4564 1\n H H10 1 0.2077 0.3137 0.5117 1\n H H11 1 0.7923 0.6863 0.4883 1\n H H12 1 0.3442 0.5314 0.6079 1\n H H13 1 0.6558 0.4686 0.3921 1\n H H14 1 0.2483 0.8052 0.6525 1\n H H15 1 0.7517 0.1948 0.3475 1\n H H16 1 0.5046 0.8415 0.7116 1\n H H17 1 0.4954 0.1585 0.2884 1\n H H18 1 0.4254 0.2280 0.9200 1\n H H19 1 0.5746 0.7721 0.0800 1\n H H20 1 0.6368 0.1669 0.9102 1\n H H21 1 0.3632 0.8331 0.0898 1\n H H22 1 0.8873 0.6829 0.9074 1\n H H23 1 0.1127 0.3171 0.0926 1\n H H24 1 0.9580 0.6807 0.7402 1\n H H25 1 0.0420 0.3193 0.2598 1\n O O26 1 0.1725 0.1774 0.9253 1\n O O27 1 0.8275 0.8226 0.0747 1\n O O28 1 0.0118 0.8493 0.6428 1\n O O29 1 0.9882 0.1507 0.3572 1\n O O30 1 0.7574 0.9764 0.8464 1\n O O31 1 0.2426 0.0236 0.1536 1\n O O32 1 0.8892 0.1541 0.6558 1\n O O33 1 0.1108 0.8459 0.3442 1\n O O34 1 0.3259 0.4048 0.6126 1\n O O35 1 0.6741 0.5952 0.3874 1\n O O36 1 0.3696 0.7566 0.6263 1\n O O37 1 0.6304 0.2434 0.3737 1\n O O38 1 0.5812 0.2732 0.9202 1\n O O39 1 0.4188 0.7268 0.0798 1\n O O40 1 0.9208 0.5989 0.8055 1\n O O41 1 0.0792 0.4011 0.1945 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Si2H19O16\n_chemical_formula_sum \"Na4 Si2 H19 O16\"\n_cell_length_a 6.6758\n_cell_length_b 7.9611\n_cell_length_c 8.5871\n_cell_angle_alpha 108.8808\n_cell_angle_beta 98.5825\n_cell_angle_gamma 104.3057\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1869 0.4582 0.8494 1.0000\n Na Na2 1.0000 0.8131 0.5418 0.1506 1.0000\n Na Na3 1.0000 0.6315 0.3166 0.6623 1.0000\n Na Na4 1.0000 0.3685 0.6834 0.3377 1.0000\n Si Si1 1.0000 0.9700 0.0338 0.7664 1.0000\n Si Si2 1.0000 0.0300 0.9662 0.2336 1.0000\n H H1 1.0000 0.7820 0.9214 0.9369 1.0000\n H H2 1.0000 0.2180 0.0786 0.0631 1.0000\n H H3 1.0000 0.9255 0.1375 0.5436 1.0000\n H H4 1.0000 0.0745 0.8625 0.4564 1.0000\n H H5 1.0000 0.2077 0.3137 0.5117 1.0000\n H H6 1.0000 0.7923 0.6863 0.4883 1.0000\n H H7 1.0000 0.3442 0.5314 0.6079 1.0000\n H H8 1.0000 0.6558 0.4686 0.3921 1.0000\n H H9 1.0000 0.2483 0.8052 0.6525 1.0000\n H H10 1.0000 0.7517 0.1948 0.3475 1.0000\n H H11 1.0000 0.5046 0.8415 0.7116 1.0000\n H H12 1.0000 0.4954 0.1585 0.2884 1.0000\n H H13 1.0000 0.4254 0.2279 0.9200 1.0000\n H H14 1.0000 0.5746 0.7720 0.0800 1.0000\n H H15 1.0000 0.3632 0.8331 0.0898 1.0000\n H H16 1.0000 0.8873 0.6829 0.9074 1.0000\n H H17 1.0000 0.1127 0.3171 0.0926 1.0000\n H H18 1.0000 0.9580 0.6807 0.7402 1.0000\n H H19 1.0000 0.0420 0.3193 0.2598 1.0000\n O O1 1.0000 0.1725 0.1774 0.9253 1.0000\n O O2 1.0000 0.8275 0.8226 0.0747 1.0000\n O O3 1.0000 0.0118 0.8493 0.6428 1.0000\n O O4 1.0000 0.9882 0.1507 0.3572 1.0000\n O O5 1.0000 0.7574 0.9764 0.8464 1.0000\n O O6 1.0000 0.2426 0.0236 0.1536 1.0000\n O O7 1.0000 0.8892 0.1541 0.6558 1.0000\n O O8 1.0000 0.1108 0.8459 0.3442 1.0000\n O O9 1.0000 0.3259 0.4048 0.6126 1.0000\n O O10 1.0000 0.6741 0.5952 0.3874 1.0000\n O O11 1.0000 0.3696 0.7566 0.6263 1.0000\n O O12 1.0000 0.6304 0.2434 0.3737 1.0000\n O O13 1.0000 0.5812 0.2732 0.9202 1.0000\n O O14 1.0000 0.4188 0.7268 0.0798 1.0000\n O O15 1.0000 0.9208 0.5989 0.8055 1.0000\n O O16 1.0000 0.0792 0.4011 0.1945 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V4O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6594\n_cell_length_b 6.7977\n_cell_length_c 7.7051\n_cell_angle_alpha 64.6749\n_cell_angle_beta 84.6922\n_cell_angle_gamma 85.9134\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4O7\n_chemical_formula_sum 'V8 O14'\n_cell_volume 266.6216\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.6016 0.3029 0.0828 1\n V V1 1 0.3984 0.6971 0.9172 1\n V V2 1 0.4068 0.2124 0.7800 1\n V V3 1 0.5932 0.7876 0.2200 1\n V V4 1 0.7596 0.0363 0.5447 1\n V V5 1 0.2404 0.9637 0.4553 1\n V V6 1 0.1428 0.5176 0.3117 1\n V V7 1 0.8572 0.4824 0.6883 1\n O O8 1 0.9536 0.7919 0.6292 1\n O O9 1 0.0464 0.2081 0.3708 1\n O O10 1 0.7078 0.2522 0.6429 1\n O O11 1 0.2922 0.7478 0.3571 1\n O O12 1 0.1090 0.6838 0.0433 1\n O O13 1 0.8910 0.3162 0.9567 1\n O O14 1 0.4956 0.4917 0.1998 1\n O O15 1 0.5044 0.5083 0.8002 1\n O O16 1 0.1828 0.3573 0.6241 1\n O O17 1 0.8172 0.6427 0.3759 1\n O O18 1 0.5990 0.0321 0.3347 1\n O O19 1 0.4010 0.9679 0.6653 1\n O O20 1 0.6150 0.8736 0.9540 1\n O O21 1 0.3850 0.1264 0.0460 1\n", + "output": "data_image0\n_chemical_formula_structural V8O13\n_chemical_formula_sum \"V8 O13\"\n_cell_length_a 5.6594\n_cell_length_b 6.7977\n_cell_length_c 7.7051\n_cell_angle_alpha 64.6749\n_cell_angle_beta 84.6922\n_cell_angle_gamma 85.9134\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.6016 0.3029 0.0828 1.0000\n V V2 1.0000 0.3984 0.6971 0.9172 1.0000\n V V3 1.0000 0.4068 0.2124 0.7800 1.0000\n V V4 1.0000 0.5932 0.7876 0.2200 1.0000\n V V5 1.0000 0.7596 0.0363 0.5447 1.0000\n V V6 1.0000 0.2404 0.9637 0.4553 1.0000\n V V7 1.0000 0.1428 0.5176 0.3117 1.0000\n V V8 1.0000 0.8572 0.4824 0.6883 1.0000\n O O1 1.0000 0.9536 0.7919 0.6292 1.0000\n O O2 1.0000 0.0464 0.2081 0.3708 1.0000\n O O3 1.0000 0.7078 0.2522 0.6429 1.0000\n O O4 1.0000 0.2922 0.7478 0.3571 1.0000\n O O5 1.0000 0.1090 0.6838 0.0433 1.0000\n O O6 1.0000 0.8910 0.3162 0.9567 1.0000\n O O7 1.0000 0.5044 0.5083 0.8002 1.0000\n O O8 1.0000 0.1828 0.3573 0.6241 1.0000\n O O9 1.0000 0.8172 0.6427 0.3759 1.0000\n O O10 1.0000 0.5990 0.0321 0.3347 1.0000\n O O11 1.0000 0.4010 0.9679 0.6653 1.0000\n O O12 1.0000 0.6150 0.8736 0.9540 1.0000\n O O13 1.0000 0.3850 0.1264 0.0460 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9380\n_cell_length_b 4.9496\n_cell_length_c 9.3574\n_cell_angle_alpha 90.0350\n_cell_angle_beta 92.4162\n_cell_angle_gamma 90.3755\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 135.9509\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.2391 0.5771 0.3619 1\n V V1 1 0.2438 0.9187 0.8599 1\n V V2 1 0.7519 0.4182 0.6364 1\n V V3 1 0.7626 0.0714 0.1332 1\n O O4 1 0.7411 0.7047 0.4771 1\n O O5 1 0.2661 0.2053 0.0218 1\n O O6 1 0.7565 0.7950 0.9777 1\n O O7 1 0.2568 0.2891 0.5263 1\n O O8 1 0.7351 0.1178 0.7664 1\n O O9 1 0.7740 0.3928 0.2619 1\n O O10 1 0.2347 0.8949 0.2393 1\n O O11 1 0.2383 0.6151 0.7382 1\n", + "output": "data_image0\n_chemical_formula_structural V4O7\n_chemical_formula_sum \"V4 O7\"\n_cell_length_a 2.9380\n_cell_length_b 4.9496\n_cell_length_c 9.3574\n_cell_angle_alpha 90.0350\n_cell_angle_beta 92.4162\n_cell_angle_gamma 90.3755\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.2391 0.5771 0.3619 1.0000\n V V2 1.0000 0.2438 0.9187 0.8599 1.0000\n V V3 1.0000 0.7519 0.4182 0.6364 1.0000\n V V4 1.0000 0.7626 0.0714 0.1332 1.0000\n O O1 1.0000 0.2661 0.2053 0.0218 1.0000\n O O2 1.0000 0.7565 0.7950 0.9777 1.0000\n O O3 1.0000 0.2568 0.2891 0.5263 1.0000\n O O4 1.0000 0.7351 0.1178 0.7664 1.0000\n O O5 1.0000 0.7740 0.3928 0.2619 1.0000\n O O6 1.0000 0.2347 0.8949 0.2393 1.0000\n O O7 1.0000 0.2383 0.6151 0.7382 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na4Al3Ge3NO14\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.2015\n_cell_length_b 9.2015\n_cell_length_c 9.1840\n_cell_angle_alpha 89.9338\n_cell_angle_beta 89.9338\n_cell_angle_gamma 90.0074\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Al3Ge3NO14\n_chemical_formula_sum 'Na8 Al6 Ge6 N2 O28'\n_cell_volume 777.5864\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.1804 0.3199 0.1808 1\n Na Na1 1 0.1809 0.6805 0.8188 1\n Na Na2 1 0.3199 0.1804 0.6808 1\n Na Na3 1 0.3211 0.8190 0.3199 1\n Na Na4 1 0.6805 0.1809 0.3188 1\n Na Na5 1 0.6792 0.8187 0.6805 1\n Na Na6 1 0.8190 0.3211 0.8199 1\n Na Na7 1 0.8187 0.6792 0.1805 1\n Al Al8 1 0.9997 0.0002 0.2500 1\n Al Al9 1 0.2500 0.5001 0.5001 1\n Al Al10 1 0.5001 0.7501 0.9999 1\n Al Al11 1 0.5001 0.2500 0.0001 1\n Al Al12 1 0.7501 0.5001 0.4999 1\n Al Al13 1 0.0002 0.9997 0.7500 1\n Ge Ge14 1 0.9999 0.2503 0.4996 1\n Ge Ge15 1 0.2503 0.9999 0.9996 1\n Ge Ge16 1 0.5001 0.5003 0.7500 1\n Ge Ge17 1 0.5003 0.5001 0.2500 1\n Ge Ge18 1 0.7496 0.9999 0.0004 1\n Ge Ge19 1 0.9999 0.7496 0.5004 1\n N N20 1 0.0320 0.4994 0.0001 1\n N N21 1 0.4994 0.0320 0.5001 1\n O O22 1 0.0694 0.1456 0.6451 1\n O O23 1 0.0699 0.8546 0.3549 1\n O O24 1 0.1456 0.0694 0.1451 1\n O O25 1 0.1447 0.9304 0.8556 1\n O O26 1 0.1457 0.3544 0.4311 1\n O O27 1 0.1452 0.6454 0.5689 1\n O O28 1 0.3550 0.4304 0.6455 1\n O O29 1 0.3548 0.5694 0.3543 1\n O O30 1 0.3544 0.1457 0.9311 1\n O O31 1 0.3544 0.8547 0.0695 1\n O O32 1 0.4304 0.3550 0.1455 1\n O O33 1 0.4304 0.6445 0.8552 1\n O O34 1 0.4422 0.9581 0.6021 1\n O O35 1 0.5584 0.9585 0.3978 1\n O O36 1 0.5694 0.3548 0.8543 1\n O O37 1 0.5694 0.6447 0.1450 1\n O O38 1 0.6454 0.1452 0.0689 1\n O O39 1 0.6454 0.8552 0.9305 1\n O O40 1 0.6445 0.4304 0.3552 1\n O O41 1 0.6447 0.5694 0.6450 1\n O O42 1 0.8547 0.3544 0.5695 1\n O O43 1 0.8552 0.6454 0.4305 1\n O O44 1 0.8555 0.9300 0.1444 1\n O O45 1 0.8546 0.0699 0.8549 1\n O O46 1 0.9304 0.1447 0.3556 1\n O O47 1 0.9300 0.8555 0.6444 1\n O O48 1 0.9585 0.5584 0.8978 1\n O O49 1 0.9581 0.4422 0.1021 1\n", + "output": "data_image0\n_chemical_formula_structural Na7Al6Ge6N2O28\n_chemical_formula_sum \"Na7 Al6 Ge6 N2 O28\"\n_cell_length_a 9.2015\n_cell_length_b 9.2015\n_cell_length_c 9.1840\n_cell_angle_alpha 89.9338\n_cell_angle_beta 89.9338\n_cell_angle_gamma 90.0074\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.1804 0.3199 0.1808 1.0000\n Na Na2 1.0000 0.3199 0.1804 0.6808 1.0000\n Na Na3 1.0000 0.3211 0.8190 0.3199 1.0000\n Na Na4 1.0000 0.6805 0.1809 0.3188 1.0000\n Na Na5 1.0000 0.6792 0.8187 0.6805 1.0000\n Na Na6 1.0000 0.8190 0.3211 0.8199 1.0000\n Na Na7 1.0000 0.8187 0.6792 0.1805 1.0000\n Al Al1 1.0000 0.9997 0.0002 0.2500 1.0000\n Al Al2 1.0000 0.2500 0.5001 0.5001 1.0000\n Al Al3 1.0000 0.5001 0.7501 0.9999 1.0000\n Al Al4 1.0000 0.5001 0.2500 0.0001 1.0000\n Al Al5 1.0000 0.7501 0.5001 0.4999 1.0000\n Al Al6 1.0000 0.0002 0.9997 0.7500 1.0000\n Ge Ge1 1.0000 0.9999 0.2503 0.4996 1.0000\n Ge Ge2 1.0000 0.2503 0.9999 0.9996 1.0000\n Ge Ge3 1.0000 0.5001 0.5003 0.7500 1.0000\n Ge Ge4 1.0000 0.5003 0.5001 0.2500 1.0000\n Ge Ge5 1.0000 0.7496 0.9999 0.0004 1.0000\n Ge Ge6 1.0000 0.9999 0.7496 0.5004 1.0000\n N N1 1.0000 0.0320 0.4994 0.0001 1.0000\n N N2 1.0000 0.4994 0.0320 0.5001 1.0000\n O O1 1.0000 0.0694 0.1456 0.6451 1.0000\n O O2 1.0000 0.0699 0.8546 0.3549 1.0000\n O O3 1.0000 0.1456 0.0694 0.1451 1.0000\n O O4 1.0000 0.1447 0.9304 0.8556 1.0000\n O O5 1.0000 0.1457 0.3544 0.4311 1.0000\n O O6 1.0000 0.1452 0.6454 0.5689 1.0000\n O O7 1.0000 0.3550 0.4304 0.6455 1.0000\n O O8 1.0000 0.3548 0.5694 0.3543 1.0000\n O O9 1.0000 0.3544 0.1457 0.9311 1.0000\n O O10 1.0000 0.3544 0.8547 0.0695 1.0000\n O O11 1.0000 0.4304 0.3550 0.1455 1.0000\n O O12 1.0000 0.4304 0.6445 0.8552 1.0000\n O O13 1.0000 0.4422 0.9581 0.6021 1.0000\n O O14 1.0000 0.5584 0.9585 0.3978 1.0000\n O O15 1.0000 0.5694 0.3548 0.8543 1.0000\n O O16 1.0000 0.5694 0.6447 0.1450 1.0000\n O O17 1.0000 0.6454 0.1452 0.0689 1.0000\n O O18 1.0000 0.6454 0.8552 0.9305 1.0000\n O O19 1.0000 0.6445 0.4304 0.3552 1.0000\n O O20 1.0000 0.6447 0.5694 0.6450 1.0000\n O O21 1.0000 0.8547 0.3544 0.5695 1.0000\n O O22 1.0000 0.8552 0.6454 0.4305 1.0000\n O O23 1.0000 0.8555 0.9300 0.1444 1.0000\n O O24 1.0000 0.8546 0.0699 0.8549 1.0000\n O O25 1.0000 0.9304 0.1447 0.3556 1.0000\n O O26 1.0000 0.9300 0.8555 0.6444 1.0000\n O O27 1.0000 0.9585 0.5584 0.8978 1.0000\n O O28 1.0000 0.9581 0.4422 0.1021 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbH3(SeO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1605\n_cell_length_b 12.3927\n_cell_length_c 20.1164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbH3(SeO3)2\n_chemical_formula_sum 'Rb8 H24 Se16 O48'\n_cell_volume 1535.7970\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0239 0.3751 0.1414 1\n Rb Rb1 1 0.9761 0.8751 0.3586 1\n Rb Rb2 1 0.5239 0.1249 0.8586 1\n Rb Rb3 1 0.4761 0.6249 0.6414 1\n Rb Rb4 1 0.5227 0.6260 0.8584 1\n Rb Rb5 1 0.4773 0.1260 0.6416 1\n Rb Rb6 1 0.0227 0.8740 0.1416 1\n Rb Rb7 1 0.9773 0.3740 0.3584 1\n H H8 1 0.0645 0.2535 0.7989 1\n H H9 1 0.9355 0.7535 0.7011 1\n H H10 1 0.5645 0.2465 0.2011 1\n H H11 1 0.4355 0.7465 0.2989 1\n H H12 1 0.5634 0.7420 0.2063 1\n H H13 1 0.4366 0.2420 0.2937 1\n H H14 1 0.0634 0.7580 0.7937 1\n H H15 1 0.9366 0.2580 0.7063 1\n H H16 1 0.7182 0.4903 0.0142 1\n H H17 1 0.2818 0.9903 0.4858 1\n H H18 1 0.2182 0.0097 0.9858 1\n H H19 1 0.7818 0.5097 0.5142 1\n H H20 1 0.2184 0.5094 0.9858 1\n H H21 1 0.7816 0.0094 0.5142 1\n H H22 1 0.7184 0.9906 0.0142 1\n H H23 1 0.2816 0.4906 0.4858 1\n H H24 1 0.3521 0.3871 0.8726 1\n H H25 1 0.6479 0.8871 0.6274 1\n H H26 1 0.8521 0.1129 0.1274 1\n H H27 1 0.1479 0.6129 0.3726 1\n H H28 1 0.8545 0.6122 0.1274 1\n H H29 1 0.1455 0.1122 0.3726 1\n H H30 1 0.3545 0.8878 0.8726 1\n H H31 1 0.6455 0.3878 0.6274 1\n Se Se32 1 0.9726 0.3986 0.8655 1\n Se Se33 1 0.0274 0.8986 0.6345 1\n Se Se34 1 0.4726 0.1014 0.1345 1\n Se Se35 1 0.5274 0.6014 0.3655 1\n Se Se36 1 0.4757 0.6025 0.1349 1\n Se Se37 1 0.5243 0.1025 0.3651 1\n Se Se38 1 0.9757 0.8975 0.8651 1\n Se Se39 1 0.0243 0.3975 0.6349 1\n Se Se40 1 0.4878 0.3334 0.0057 1\n Se Se41 1 0.5122 0.8334 0.4943 1\n Se Se42 1 0.9878 0.1666 0.9943 1\n Se Se43 1 0.0122 0.6666 0.5057 1\n Se Se44 1 0.9889 0.6666 0.9940 1\n Se Se45 1 0.0111 0.1666 0.5060 1\n Se Se46 1 0.4889 0.8334 0.0060 1\n Se Se47 1 0.5111 0.3334 0.4940 1\n O O48 1 0.9357 0.2599 0.8278 1\n O O49 1 0.0643 0.7599 0.6722 1\n O O50 1 0.4357 0.2401 0.1722 1\n O O51 1 0.5643 0.7401 0.3278 1\n O O52 1 0.4447 0.7404 0.1735 1\n O O53 1 0.5553 0.2404 0.3265 1\n O O54 1 0.9447 0.7596 0.8265 1\n O O55 1 0.0553 0.2596 0.6735 1\n O O56 1 0.2535 0.4032 0.0193 1\n O O57 1 0.7465 0.9032 0.4807 1\n O O58 1 0.7535 0.0968 0.9807 1\n O O59 1 0.2465 0.5968 0.5193 1\n O O60 1 0.7547 0.5965 0.9806 1\n O O61 1 0.2453 0.0965 0.5194 1\n O O62 1 0.2547 0.9035 0.0194 1\n O O63 1 0.7453 0.4035 0.4806 1\n O O64 1 0.2477 0.4105 0.8352 1\n O O65 1 0.7523 0.9105 0.6648 1\n O O66 1 0.7477 0.0895 0.1648 1\n O O67 1 0.2523 0.5895 0.3352 1\n O O68 1 0.7509 0.5870 0.1645 1\n O O69 1 0.2491 0.0870 0.3355 1\n O O70 1 0.2509 0.9130 0.8355 1\n O O71 1 0.7491 0.4130 0.6645 1\n O O72 1 0.5345 0.3465 0.9223 1\n O O73 1 0.4655 0.8465 0.5777 1\n O O74 1 0.0345 0.1535 0.0777 1\n O O75 1 0.9655 0.6535 0.4223 1\n O O76 1 0.0358 0.6543 0.0775 1\n O O77 1 0.9642 0.1543 0.4225 1\n O O78 1 0.5358 0.8457 0.9225 1\n O O79 1 0.4642 0.3457 0.5775 1\n O O80 1 0.8401 0.4783 0.8150 1\n O O81 1 0.1599 0.9783 0.6850 1\n O O82 1 0.3401 0.0217 0.1850 1\n O O83 1 0.6599 0.5217 0.3150 1\n O O84 1 0.3421 0.5220 0.1848 1\n O O85 1 0.6579 0.0220 0.3152 1\n O O86 1 0.8421 0.9780 0.8152 1\n O O87 1 0.1579 0.4780 0.6848 1\n O O88 1 0.6936 0.4189 0.0414 1\n O O89 1 0.3064 0.9190 0.4586 1\n O O90 1 0.1936 0.0810 0.9586 1\n O O91 1 0.8064 0.5810 0.5414 1\n O O92 1 0.1946 0.5807 0.9586 1\n O O93 1 0.8054 0.0807 0.5414 1\n O O94 1 0.6946 0.9193 0.0414 1\n O O95 1 0.3054 0.4193 0.4586 1\n", + "output": "data_image0\n_chemical_formula_structural Rb8H23Se16O48\n_chemical_formula_sum \"Rb8 H23 Se16 O48\"\n_cell_length_a 6.1605\n_cell_length_b 12.3927\n_cell_length_c 20.1164\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0239 0.3751 0.1414 1.0000\n Rb Rb2 1.0000 0.9761 0.8751 0.3586 1.0000\n Rb Rb3 1.0000 0.5239 0.1249 0.8586 1.0000\n Rb Rb4 1.0000 0.4761 0.6249 0.6414 1.0000\n Rb Rb5 1.0000 0.5227 0.6260 0.8584 1.0000\n Rb Rb6 1.0000 0.4773 0.1260 0.6416 1.0000\n Rb Rb7 1.0000 0.0227 0.8740 0.1416 1.0000\n Rb Rb8 1.0000 0.9773 0.3740 0.3584 1.0000\n H H1 1.0000 0.0645 0.2535 0.7989 1.0000\n H H2 1.0000 0.9355 0.7535 0.7011 1.0000\n H H3 1.0000 0.5645 0.2465 0.2011 1.0000\n H H4 1.0000 0.4355 0.7465 0.2989 1.0000\n H H5 1.0000 0.5634 0.7420 0.2063 1.0000\n H H6 1.0000 0.4366 0.2420 0.2937 1.0000\n H H7 1.0000 0.0634 0.7580 0.7937 1.0000\n H H8 1.0000 0.9366 0.2580 0.7063 1.0000\n H H9 1.0000 0.7182 0.4903 0.0142 1.0000\n H H10 1.0000 0.2818 0.9903 0.4858 1.0000\n H H11 1.0000 0.2182 0.0097 0.9858 1.0000\n H H12 1.0000 0.7818 0.5097 0.5142 1.0000\n H H13 1.0000 0.2184 0.5094 0.9858 1.0000\n H H14 1.0000 0.7816 0.0094 0.5142 1.0000\n H H15 1.0000 0.7184 0.9906 0.0142 1.0000\n H H16 1.0000 0.2816 0.4906 0.4858 1.0000\n H H17 1.0000 0.3521 0.3871 0.8726 1.0000\n H H18 1.0000 0.6479 0.8871 0.6274 1.0000\n H H19 1.0000 0.8521 0.1129 0.1274 1.0000\n H H20 1.0000 0.1479 0.6129 0.3726 1.0000\n H H21 1.0000 0.8545 0.6122 0.1274 1.0000\n H H22 1.0000 0.3545 0.8878 0.8726 1.0000\n H H23 1.0000 0.6455 0.3878 0.6274 1.0000\n Se Se1 1.0000 0.9726 0.3986 0.8655 1.0000\n Se Se2 1.0000 0.0274 0.8986 0.6345 1.0000\n Se Se3 1.0000 0.4726 0.1014 0.1345 1.0000\n Se Se4 1.0000 0.5274 0.6014 0.3655 1.0000\n Se Se5 1.0000 0.4757 0.6025 0.1349 1.0000\n Se Se6 1.0000 0.5243 0.1025 0.3651 1.0000\n Se Se7 1.0000 0.9757 0.8975 0.8651 1.0000\n Se Se8 1.0000 0.0243 0.3975 0.6349 1.0000\n Se Se9 1.0000 0.4878 0.3334 0.0057 1.0000\n Se Se10 1.0000 0.5122 0.8334 0.4943 1.0000\n Se Se11 1.0000 0.9878 0.1666 0.9943 1.0000\n Se Se12 1.0000 0.0122 0.6666 0.5057 1.0000\n Se Se13 1.0000 0.9889 0.6666 0.9940 1.0000\n Se Se14 1.0000 0.0111 0.1666 0.5060 1.0000\n Se Se15 1.0000 0.4889 0.8334 0.0060 1.0000\n Se Se16 1.0000 0.5111 0.3334 0.4940 1.0000\n O O1 1.0000 0.9357 0.2599 0.8278 1.0000\n O O2 1.0000 0.0643 0.7599 0.6722 1.0000\n O O3 1.0000 0.4357 0.2401 0.1722 1.0000\n O O4 1.0000 0.5643 0.7401 0.3278 1.0000\n O O5 1.0000 0.4447 0.7404 0.1735 1.0000\n O O6 1.0000 0.5553 0.2404 0.3265 1.0000\n O O7 1.0000 0.9447 0.7596 0.8265 1.0000\n O O8 1.0000 0.0553 0.2596 0.6735 1.0000\n O O9 1.0000 0.2535 0.4032 0.0193 1.0000\n O O10 1.0000 0.7465 0.9032 0.4807 1.0000\n O O11 1.0000 0.7535 0.0968 0.9807 1.0000\n O O12 1.0000 0.2465 0.5968 0.5193 1.0000\n O O13 1.0000 0.7547 0.5965 0.9806 1.0000\n O O14 1.0000 0.2453 0.0965 0.5194 1.0000\n O O15 1.0000 0.2547 0.9035 0.0194 1.0000\n O O16 1.0000 0.7453 0.4035 0.4806 1.0000\n O O17 1.0000 0.2477 0.4105 0.8352 1.0000\n O O18 1.0000 0.7523 0.9105 0.6648 1.0000\n O O19 1.0000 0.7477 0.0895 0.1648 1.0000\n O O20 1.0000 0.2523 0.5895 0.3352 1.0000\n O O21 1.0000 0.7509 0.5870 0.1645 1.0000\n O O22 1.0000 0.2491 0.0870 0.3355 1.0000\n O O23 1.0000 0.2509 0.9130 0.8355 1.0000\n O O24 1.0000 0.7491 0.4130 0.6645 1.0000\n O O25 1.0000 0.5345 0.3465 0.9223 1.0000\n O O26 1.0000 0.4655 0.8465 0.5777 1.0000\n O O27 1.0000 0.0345 0.1535 0.0777 1.0000\n O O28 1.0000 0.9655 0.6535 0.4223 1.0000\n O O29 1.0000 0.0358 0.6543 0.0775 1.0000\n O O30 1.0000 0.9642 0.1543 0.4225 1.0000\n O O31 1.0000 0.5358 0.8457 0.9225 1.0000\n O O32 1.0000 0.4642 0.3457 0.5775 1.0000\n O O33 1.0000 0.8401 0.4783 0.8150 1.0000\n O O34 1.0000 0.1599 0.9783 0.6850 1.0000\n O O35 1.0000 0.3401 0.0217 0.1850 1.0000\n O O36 1.0000 0.6599 0.5217 0.3150 1.0000\n O O37 1.0000 0.3421 0.5220 0.1848 1.0000\n O O38 1.0000 0.6579 0.0220 0.3152 1.0000\n O O39 1.0000 0.8421 0.9780 0.8152 1.0000\n O O40 1.0000 0.1579 0.4780 0.6848 1.0000\n O O41 1.0000 0.6936 0.4189 0.0414 1.0000\n O O42 1.0000 0.3064 0.9189 0.4586 1.0000\n O O43 1.0000 0.1936 0.0810 0.9586 1.0000\n O O44 1.0000 0.8064 0.5810 0.5414 1.0000\n O O45 1.0000 0.1946 0.5807 0.9586 1.0000\n O O46 1.0000 0.8054 0.0807 0.5414 1.0000\n O O47 1.0000 0.6946 0.9193 0.0414 1.0000\n O O48 1.0000 0.3054 0.4193 0.4586 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeP2(HO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7224\n_cell_length_b 7.0899\n_cell_length_c 15.7705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeP2(HO4)2\n_chemical_formula_sum 'Ce4 P8 H8 O32'\n_cell_volume 751.6408\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.3658 0.5718 0.2741 1\n Ce Ce1 1 0.8658 0.9282 0.7259 1\n Ce Ce2 1 0.6342 0.0718 0.2259 1\n Ce Ce3 1 0.1342 0.4282 0.7741 1\n P P4 1 0.3887 0.7814 0.0718 1\n P P5 1 0.8887 0.7186 0.9282 1\n P P6 1 0.6113 0.2814 0.4282 1\n P P7 1 0.1113 0.2186 0.5718 1\n P P8 1 0.8314 0.5928 0.2331 1\n P P9 1 0.3314 0.9072 0.7669 1\n P P10 1 0.1686 0.0928 0.2669 1\n P P11 1 0.6686 0.4072 0.7331 1\n H H12 1 0.2099 0.8851 0.0727 1\n H H13 1 0.7098 0.6149 0.9273 1\n H H14 1 0.7902 0.3851 0.4273 1\n H H15 1 0.2902 0.1149 0.5727 1\n H H16 1 0.8827 0.6366 0.1487 1\n H H17 1 0.3827 0.8634 0.8513 1\n H H18 1 0.1173 0.1366 0.3513 1\n H H19 1 0.6173 0.3634 0.6487 1\n O O20 1 0.3574 0.6174 0.1388 1\n O O21 1 0.8574 0.8826 0.8612 1\n O O22 1 0.6426 0.1174 0.3612 1\n O O23 1 0.1426 0.3826 0.6388 1\n O O24 1 0.5486 0.9180 0.1134 1\n O O25 1 0.0486 0.5820 0.8866 1\n O O26 1 0.4514 0.4180 0.3866 1\n O O27 1 0.9514 0.0820 0.6134 1\n O O28 1 0.4409 0.7124 0.9855 1\n O O29 1 0.9409 0.7876 0.0145 1\n O O30 1 0.5591 0.2124 0.5145 1\n O O31 1 0.0591 0.2876 0.4855 1\n O O32 1 0.0240 0.5760 0.2843 1\n O O33 1 0.5240 0.9240 0.7157 1\n O O34 1 0.9760 0.0760 0.2157 1\n O O35 1 0.4760 0.4240 0.7843 1\n O O36 1 0.6896 0.7508 0.2681 1\n O O37 1 0.1896 0.7492 0.7319 1\n O O38 1 0.3104 0.2508 0.2319 1\n O O39 1 0.8104 0.2492 0.7681 1\n O O40 1 0.6969 0.4134 0.2341 1\n O O41 1 0.1969 0.0866 0.7659 1\n O O42 1 0.3031 0.9134 0.2659 1\n O O43 1 0.8031 0.5866 0.7341 1\n O O44 1 0.3635 0.7713 0.4560 1\n O O45 1 0.8635 0.7287 0.5440 1\n O O46 1 0.6365 0.2713 0.0440 1\n O O47 1 0.1365 0.2287 0.9560 1\n O O48 1 0.9040 0.7942 0.4736 1\n O O49 1 0.4040 0.7058 0.5264 1\n O O50 1 0.0960 0.2942 0.0264 1\n O O51 1 0.5960 0.2058 0.9736 1\n", + "output": "data_image0\n_chemical_formula_structural Ce4P8H7O32\n_chemical_formula_sum \"Ce4 P8 H7 O32\"\n_cell_length_a 6.7224\n_cell_length_b 7.0899\n_cell_length_c 15.7705\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.3658 0.5718 0.2741 1.0000\n Ce Ce2 1.0000 0.8658 0.9282 0.7259 1.0000\n Ce Ce3 1.0000 0.6342 0.0718 0.2259 1.0000\n Ce Ce4 1.0000 0.1342 0.4282 0.7741 1.0000\n P P1 1.0000 0.3887 0.7814 0.0718 1.0000\n P P2 1.0000 0.8887 0.7186 0.9282 1.0000\n P P3 1.0000 0.6113 0.2814 0.4282 1.0000\n P P4 1.0000 0.1113 0.2186 0.5718 1.0000\n P P5 1.0000 0.8314 0.5928 0.2331 1.0000\n P P6 1.0000 0.3314 0.9072 0.7669 1.0000\n P P7 1.0000 0.1686 0.0928 0.2669 1.0000\n P P8 1.0000 0.6686 0.4072 0.7331 1.0000\n H H1 1.0000 0.2099 0.8851 0.0727 1.0000\n H H2 1.0000 0.7099 0.6149 0.9273 1.0000\n H H3 1.0000 0.7902 0.3851 0.4273 1.0000\n H H4 1.0000 0.2902 0.1149 0.5727 1.0000\n H H5 1.0000 0.8827 0.6366 0.1487 1.0000\n H H6 1.0000 0.3827 0.8634 0.8513 1.0000\n H H7 1.0000 0.6173 0.3634 0.6487 1.0000\n O O1 1.0000 0.3574 0.6174 0.1388 1.0000\n O O2 1.0000 0.8574 0.8826 0.8612 1.0000\n O O3 1.0000 0.6426 0.1174 0.3612 1.0000\n O O4 1.0000 0.1426 0.3826 0.6388 1.0000\n O O5 1.0000 0.5486 0.9180 0.1134 1.0000\n O O6 1.0000 0.0486 0.5820 0.8866 1.0000\n O O7 1.0000 0.4514 0.4180 0.3866 1.0000\n O O8 1.0000 0.9514 0.0820 0.6134 1.0000\n O O9 1.0000 0.4409 0.7124 0.9855 1.0000\n O O10 1.0000 0.9409 0.7876 0.0145 1.0000\n O O11 1.0000 0.5591 0.2124 0.5145 1.0000\n O O12 1.0000 0.0591 0.2876 0.4855 1.0000\n O O13 1.0000 0.0240 0.5760 0.2843 1.0000\n O O14 1.0000 0.5240 0.9240 0.7157 1.0000\n O O15 1.0000 0.9760 0.0760 0.2157 1.0000\n O O16 1.0000 0.4760 0.4240 0.7843 1.0000\n O O17 1.0000 0.6896 0.7508 0.2681 1.0000\n O O18 1.0000 0.1896 0.7492 0.7319 1.0000\n O O19 1.0000 0.3104 0.2508 0.2319 1.0000\n O O20 1.0000 0.8104 0.2492 0.7681 1.0000\n O O21 1.0000 0.6969 0.4134 0.2341 1.0000\n O O22 1.0000 0.1969 0.0866 0.7659 1.0000\n O O23 1.0000 0.3031 0.9134 0.2659 1.0000\n O O24 1.0000 0.8031 0.5866 0.7341 1.0000\n O O25 1.0000 0.3635 0.7713 0.4560 1.0000\n O O26 1.0000 0.8635 0.7287 0.5440 1.0000\n O O27 1.0000 0.6365 0.2713 0.0440 1.0000\n O O28 1.0000 0.1365 0.2287 0.9560 1.0000\n O O29 1.0000 0.9040 0.7942 0.4736 1.0000\n O O30 1.0000 0.4040 0.7058 0.5264 1.0000\n O O31 1.0000 0.0960 0.2942 0.0264 1.0000\n O O32 1.0000 0.5960 0.2058 0.9736 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 58 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Hg4HN3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.4115\n_cell_length_b 11.4115\n_cell_length_c 11.6263\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 129.7496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg4HN3O10\n_chemical_formula_sum 'Hg16 H4 N12 O40'\n_cell_volume 1164.0498\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.4652 0.5270 0.5961 1\n Hg Hg1 1 0.5270 0.4652 0.4039 1\n Hg Hg2 1 0.9652 0.0270 0.9039 1\n Hg Hg3 1 0.0270 0.9652 0.0961 1\n Hg Hg4 1 0.4629 0.5571 0.9256 1\n Hg Hg5 1 0.5571 0.4629 0.0744 1\n Hg Hg6 1 0.9629 0.0571 0.5744 1\n Hg Hg7 1 0.0571 0.9629 0.4256 1\n Hg Hg8 1 0.3091 0.7119 0.7078 1\n Hg Hg9 1 0.7119 0.3091 0.2922 1\n Hg Hg10 1 0.8091 0.2119 0.7922 1\n Hg Hg11 1 0.2119 0.8091 0.2078 1\n Hg Hg12 1 0.1100 0.7474 0.7515 1\n Hg Hg13 1 0.7474 0.1100 0.2485 1\n Hg Hg14 1 0.6100 0.2474 0.7485 1\n Hg Hg15 1 0.2474 0.6100 0.2515 1\n H H16 1 0.7623 0.9498 0.7475 1\n H H17 1 0.9498 0.7623 0.2525 1\n H H18 1 0.2623 0.4498 0.7525 1\n H H19 1 0.4498 0.2623 0.2475 1\n N N20 1 0.8130 0.6935 0.7206 1\n N N21 1 0.6935 0.8130 0.2794 1\n N N22 1 0.3130 0.1935 0.7794 1\n N N23 1 0.1935 0.3130 0.2206 1\n N N24 1 0.5837 0.9280 0.5390 1\n N N25 1 0.9280 0.5837 0.4610 1\n N N26 1 0.0837 0.4280 0.9610 1\n N N27 1 0.4280 0.0837 0.0390 1\n N N28 1 0.1159 0.4061 0.5043 1\n N N29 1 0.4061 0.1159 0.4957 1\n N N30 1 0.6159 0.9061 0.9957 1\n N N31 1 0.9061 0.6159 0.0043 1\n O O32 1 0.3664 0.5482 0.7491 1\n O O33 1 0.5482 0.3664 0.2509 1\n O O34 1 0.8664 0.0482 0.7509 1\n O O35 1 0.0482 0.8664 0.2491 1\n O O36 1 0.2158 0.2118 0.7655 1\n O O37 1 0.2118 0.2158 0.2345 1\n O O38 1 0.7158 0.7118 0.7345 1\n O O39 1 0.7118 0.7158 0.2655 1\n O O40 1 0.9516 0.8049 0.7561 1\n O O41 1 0.8049 0.9516 0.2439 1\n O O42 1 0.4516 0.3049 0.7439 1\n O O43 1 0.3049 0.4516 0.2561 1\n O O44 1 0.7829 0.5787 0.6749 1\n O O45 1 0.5787 0.7829 0.3251 1\n O O46 1 0.2829 0.0787 0.8251 1\n O O47 1 0.0787 0.2829 0.1749 1\n O O48 1 0.4750 0.9090 0.4928 1\n O O49 1 0.9090 0.4750 0.5072 1\n O O50 1 0.9750 0.4090 0.0072 1\n O O51 1 0.4090 0.9750 0.9928 1\n O O52 1 0.5611 0.8468 0.6295 1\n O O53 1 0.8468 0.5611 0.3705 1\n O O54 1 0.0611 0.3468 0.8705 1\n O O55 1 0.3468 0.0611 0.1295 1\n O O56 1 0.7192 0.0244 0.5028 1\n O O57 1 0.0244 0.7192 0.4972 1\n O O58 1 0.2192 0.5244 0.9972 1\n O O59 1 0.5244 0.2192 0.0028 1\n O O60 1 0.0463 0.3344 0.4143 1\n O O61 1 0.3344 0.0463 0.5857 1\n O O62 1 0.5463 0.8344 0.0857 1\n O O63 1 0.8344 0.5463 0.9143 1\n O O64 1 0.0828 0.3352 0.6007 1\n O O65 1 0.3352 0.0828 0.3993 1\n O O66 1 0.5828 0.8352 0.8993 1\n O O67 1 0.8352 0.5828 0.1007 1\n O O68 1 0.2229 0.5497 0.5023 1\n O O69 1 0.5497 0.2229 0.4977 1\n O O70 1 0.7229 0.0497 0.9977 1\n O O71 1 0.0497 0.7229 0.0023 1\n", + "output": "data_image0\n_chemical_formula_structural Hg16H4N12O39\n_chemical_formula_sum \"Hg16 H4 N12 O39\"\n_cell_length_a 11.4115\n_cell_length_b 11.4115\n_cell_length_c 11.6263\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 129.7496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1.0000 0.4652 0.5270 0.5961 1.0000\n Hg Hg2 1.0000 0.5270 0.4652 0.4039 1.0000\n Hg Hg3 1.0000 0.9652 0.0270 0.9039 1.0000\n Hg Hg4 1.0000 0.0270 0.9652 0.0961 1.0000\n Hg Hg5 1.0000 0.4629 0.5571 0.9256 1.0000\n Hg Hg6 1.0000 0.5571 0.4629 0.0744 1.0000\n Hg Hg7 1.0000 0.9629 0.0571 0.5744 1.0000\n Hg Hg8 1.0000 0.0571 0.9629 0.4256 1.0000\n Hg Hg9 1.0000 0.3091 0.7119 0.7078 1.0000\n Hg Hg10 1.0000 0.7119 0.3091 0.2922 1.0000\n Hg Hg11 1.0000 0.8091 0.2119 0.7922 1.0000\n Hg Hg12 1.0000 0.2119 0.8091 0.2078 1.0000\n Hg Hg13 1.0000 0.1100 0.7474 0.7515 1.0000\n Hg Hg14 1.0000 0.7474 0.1100 0.2485 1.0000\n Hg Hg15 1.0000 0.6100 0.2474 0.7485 1.0000\n Hg Hg16 1.0000 0.2474 0.6100 0.2515 1.0000\n H H1 1.0000 0.7623 0.9498 0.7475 1.0000\n H H2 1.0000 0.9498 0.7623 0.2525 1.0000\n H H3 1.0000 0.2623 0.4498 0.7525 1.0000\n H H4 1.0000 0.4498 0.2623 0.2475 1.0000\n N N1 1.0000 0.8130 0.6935 0.7206 1.0000\n N N2 1.0000 0.6935 0.8130 0.2794 1.0000\n N N3 1.0000 0.3130 0.1935 0.7794 1.0000\n N N4 1.0000 0.1935 0.3130 0.2206 1.0000\n N N5 1.0000 0.5837 0.9280 0.5390 1.0000\n N N6 1.0000 0.9280 0.5837 0.4610 1.0000\n N N7 1.0000 0.0837 0.4280 0.9610 1.0000\n N N8 1.0000 0.4280 0.0837 0.0390 1.0000\n N N9 1.0000 0.1159 0.4061 0.5043 1.0000\n N N10 1.0000 0.4061 0.1159 0.4957 1.0000\n N N11 1.0000 0.6159 0.9061 0.9957 1.0000\n N N12 1.0000 0.9061 0.6159 0.0043 1.0000\n O O1 1.0000 0.3664 0.5482 0.7491 1.0000\n O O2 1.0000 0.5482 0.3664 0.2509 1.0000\n O O3 1.0000 0.8664 0.0482 0.7509 1.0000\n O O4 1.0000 0.0482 0.8664 0.2491 1.0000\n O O5 1.0000 0.2158 0.2118 0.7655 1.0000\n O O6 1.0000 0.2118 0.2158 0.2345 1.0000\n O O7 1.0000 0.7158 0.7118 0.7345 1.0000\n O O8 1.0000 0.7118 0.7158 0.2655 1.0000\n O O9 1.0000 0.9516 0.8049 0.7561 1.0000\n O O10 1.0000 0.8049 0.9516 0.2439 1.0000\n O O11 1.0000 0.4516 0.3049 0.7439 1.0000\n O O12 1.0000 0.3049 0.4516 0.2561 1.0000\n O O13 1.0000 0.7829 0.5787 0.6749 1.0000\n O O14 1.0000 0.5787 0.7829 0.3251 1.0000\n O O15 1.0000 0.2829 0.0787 0.8251 1.0000\n O O16 1.0000 0.0787 0.2829 0.1749 1.0000\n O O17 1.0000 0.4750 0.9090 0.4928 1.0000\n O O18 1.0000 0.9090 0.4750 0.5072 1.0000\n O O19 1.0000 0.9750 0.4090 0.0072 1.0000\n O O20 1.0000 0.4090 0.9750 0.9928 1.0000\n O O21 1.0000 0.5611 0.8468 0.6295 1.0000\n O O22 1.0000 0.8468 0.5611 0.3705 1.0000\n O O23 1.0000 0.0611 0.3468 0.8705 1.0000\n O O24 1.0000 0.3468 0.0611 0.1295 1.0000\n O O25 1.0000 0.7192 0.0244 0.5028 1.0000\n O O26 1.0000 0.0244 0.7192 0.4972 1.0000\n O O27 1.0000 0.5244 0.2192 0.0028 1.0000\n O O28 1.0000 0.0463 0.3344 0.4143 1.0000\n O O29 1.0000 0.3344 0.0463 0.5857 1.0000\n O O30 1.0000 0.5463 0.8344 0.0857 1.0000\n O O31 1.0000 0.8344 0.5463 0.9143 1.0000\n O O32 1.0000 0.0828 0.3352 0.6007 1.0000\n O O33 1.0000 0.3352 0.0828 0.3993 1.0000\n O O34 1.0000 0.5828 0.8352 0.8993 1.0000\n O O35 1.0000 0.8352 0.5828 0.1007 1.0000\n O O36 1.0000 0.2229 0.5497 0.5023 1.0000\n O O37 1.0000 0.5497 0.2229 0.4977 1.0000\n O O38 1.0000 0.7229 0.0497 0.9977 1.0000\n O O39 1.0000 0.0497 0.7229 0.0023 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2SnCl4O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4152\n_cell_length_b 9.5579\n_cell_length_c 12.4715\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SnCl4O\n_chemical_formula_sum 'K8 Sn4 Cl16 O4'\n_cell_volume 883.9087\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.8914 0.0277 0.6582 1\n K K1 1 0.6086 0.4723 0.1582 1\n K K2 1 0.1086 0.5277 0.3418 1\n K K3 1 0.3914 0.9723 0.8418 1\n K K4 1 0.1086 0.9723 0.3418 1\n K K5 1 0.3914 0.5277 0.8418 1\n K K6 1 0.8914 0.4723 0.6582 1\n K K7 1 0.6086 0.0277 0.1582 1\n Sn Sn8 1 0.4726 0.7500 0.4675 1\n Sn Sn9 1 0.0274 0.7500 0.9675 1\n Sn Sn10 1 0.5274 0.2500 0.5325 1\n Sn Sn11 1 0.9726 0.2500 0.0325 1\n Cl Cl12 1 0.5794 0.7500 0.6612 1\n Cl Cl13 1 0.9206 0.7500 0.1612 1\n Cl Cl14 1 0.4206 0.2500 0.3388 1\n Cl Cl15 1 0.0794 0.2500 0.8388 1\n Cl Cl16 1 0.6890 0.5618 0.4317 1\n Cl Cl17 1 0.8110 0.9382 0.9317 1\n Cl Cl18 1 0.3110 0.0618 0.5683 1\n Cl Cl19 1 0.1890 0.4382 0.0683 1\n Cl Cl20 1 0.3110 0.4382 0.5683 1\n Cl Cl21 1 0.1890 0.0618 0.0683 1\n Cl Cl22 1 0.6890 0.9382 0.4317 1\n Cl Cl23 1 0.8110 0.5618 0.9317 1\n Cl Cl24 1 0.5803 0.2500 0.7427 1\n Cl Cl25 1 0.9197 0.2500 0.2427 1\n Cl Cl26 1 0.4197 0.7500 0.2573 1\n Cl Cl27 1 0.0803 0.7500 0.7573 1\n O O28 1 0.7839 0.2500 0.5238 1\n O O29 1 0.7161 0.2500 0.0238 1\n O O30 1 0.2161 0.7500 0.4762 1\n O O31 1 0.2839 0.7500 0.9762 1\n", + "output": "data_image0\n_chemical_formula_structural K7Sn4Cl16O4\n_chemical_formula_sum \"K7 Sn4 Cl16 O4\"\n_cell_length_a 7.4152\n_cell_length_b 9.5579\n_cell_length_c 12.4715\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.8914 0.0277 0.6582 1.0000\n K K2 1.0000 0.6086 0.4723 0.1582 1.0000\n K K3 1.0000 0.1086 0.5277 0.3418 1.0000\n K K4 1.0000 0.3914 0.9723 0.8418 1.0000\n K K5 1.0000 0.1086 0.9723 0.3418 1.0000\n K K6 1.0000 0.3914 0.5277 0.8418 1.0000\n K K7 1.0000 0.8914 0.4723 0.6582 1.0000\n Sn Sn1 1.0000 0.4726 0.7500 0.4675 1.0000\n Sn Sn2 1.0000 0.0274 0.7500 0.9675 1.0000\n Sn Sn3 1.0000 0.5274 0.2500 0.5325 1.0000\n Sn Sn4 1.0000 0.9726 0.2500 0.0325 1.0000\n Cl Cl1 1.0000 0.5794 0.7500 0.6612 1.0000\n Cl Cl2 1.0000 0.9206 0.7500 0.1612 1.0000\n Cl Cl3 1.0000 0.4206 0.2500 0.3388 1.0000\n Cl Cl4 1.0000 0.0794 0.2500 0.8388 1.0000\n Cl Cl5 1.0000 0.6890 0.5618 0.4317 1.0000\n Cl Cl6 1.0000 0.8110 0.9382 0.9317 1.0000\n Cl Cl7 1.0000 0.3110 0.0618 0.5683 1.0000\n Cl Cl8 1.0000 0.1890 0.4382 0.0683 1.0000\n Cl Cl9 1.0000 0.3110 0.4382 0.5683 1.0000\n Cl Cl10 1.0000 0.1890 0.0618 0.0683 1.0000\n Cl Cl11 1.0000 0.6890 0.9382 0.4317 1.0000\n Cl Cl12 1.0000 0.8110 0.5618 0.9317 1.0000\n Cl Cl13 1.0000 0.5803 0.2500 0.7427 1.0000\n Cl Cl14 1.0000 0.9197 0.2500 0.2427 1.0000\n Cl Cl15 1.0000 0.4197 0.7500 0.2573 1.0000\n Cl Cl16 1.0000 0.0803 0.7500 0.7573 1.0000\n O O1 1.0000 0.7839 0.2500 0.5238 1.0000\n O O2 1.0000 0.7161 0.2500 0.0238 1.0000\n O O3 1.0000 0.2161 0.7500 0.4762 1.0000\n O O4 1.0000 0.2839 0.7500 0.9762 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Dy3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6390\n_cell_length_b 6.8451\n_cell_length_c 9.5326\n_cell_angle_alpha 104.4400\n_cell_angle_beta 90.0000\n_cell_angle_gamma 105.4152\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Ni2\n_chemical_formula_sum 'Dy6 Ni4'\n_cell_volume 221.1171\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.1447 0.2894 0.3638 1\n Dy Dy1 1 0.8553 0.7106 0.6362 1\n Dy Dy2 1 0.5972 0.1943 0.6740 1\n Dy Dy3 1 0.4028 0.8057 0.3260 1\n Dy Dy4 1 0.8688 0.7376 0.0019 1\n Dy Dy5 1 0.1312 0.2624 0.9981 1\n Ni Ni6 1 0.2567 0.5134 0.7750 1\n Ni Ni7 1 0.7433 0.4866 0.2250 1\n Ni Ni8 1 0.4654 0.9308 0.8567 1\n Ni Ni9 1 0.5346 0.0692 0.1433 1\n", + "output": "data_image0\n_chemical_formula_structural Dy5Ni4\n_chemical_formula_sum \"Dy5 Ni4\"\n_cell_length_a 3.6390\n_cell_length_b 6.8451\n_cell_length_c 9.5326\n_cell_angle_alpha 104.4400\n_cell_angle_beta 90.0000\n_cell_angle_gamma 105.4152\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.1447 0.2894 0.3638 1.0000\n Dy Dy2 1.0000 0.8553 0.7106 0.6362 1.0000\n Dy Dy3 1.0000 0.4028 0.8057 0.3260 1.0000\n Dy Dy4 1.0000 0.8688 0.7376 0.0019 1.0000\n Dy Dy5 1.0000 0.1312 0.2624 0.9981 1.0000\n Ni Ni1 1.0000 0.2567 0.5134 0.7750 1.0000\n Ni Ni2 1.0000 0.7433 0.4866 0.2250 1.0000\n Ni Ni3 1.0000 0.4654 0.9308 0.8567 1.0000\n Ni Ni4 1.0000 0.5346 0.0692 0.1433 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MnH5SO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2740\n_cell_length_b 7.2064\n_cell_length_c 12.1850\n_cell_angle_alpha 61.3182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnH5SO7\n_chemical_formula_sum 'Mn4 H20 S4 O28'\n_cell_volume 560.3571\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.0000 0.5000 1\n Mn Mn1 1 0.0000 0.0000 0.0000 1\n Mn Mn2 1 0.0000 0.0000 0.5000 1\n Mn Mn3 1 0.5000 0.0000 0.0000 1\n H H4 1 0.2500 0.2554 0.4732 1\n H H5 1 0.2500 0.2554 0.9732 1\n H H6 1 0.7500 0.7446 0.5268 1\n H H7 1 0.7500 0.7446 0.0268 1\n H H8 1 0.3580 0.7510 0.7537 1\n H H9 1 0.1420 0.7510 0.2537 1\n H H10 1 0.6420 0.2490 0.2463 1\n H H11 1 0.8580 0.2490 0.7463 1\n H H12 1 0.5729 0.7320 0.7611 1\n H H13 1 0.9271 0.7320 0.2611 1\n H H14 1 0.4271 0.2680 0.2389 1\n H H15 1 0.0729 0.2680 0.7389 1\n H H16 1 0.9593 0.7289 0.7603 1\n H H17 1 0.5407 0.7289 0.2603 1\n H H18 1 0.0407 0.2711 0.2397 1\n H H19 1 0.4593 0.2711 0.7397 1\n H H20 1 0.0078 0.9574 0.7374 1\n H H21 1 0.4922 0.9574 0.2374 1\n H H22 1 0.9922 0.0426 0.2626 1\n H H23 1 0.5078 0.0426 0.7626 1\n S S24 1 0.2540 0.6128 0.5210 1\n S S25 1 0.2460 0.6128 0.0210 1\n S S26 1 0.7460 0.3872 0.4790 1\n S S27 1 0.7540 0.3872 0.9790 1\n O O28 1 0.4174 0.7618 0.4812 1\n O O29 1 0.0826 0.7618 0.9812 1\n O O30 1 0.5826 0.2382 0.5188 1\n O O31 1 0.9174 0.2382 0.0188 1\n O O32 1 0.0825 0.7438 0.5008 1\n O O33 1 0.4175 0.7438 0.0008 1\n O O34 1 0.9175 0.2562 0.4992 1\n O O35 1 0.5825 0.2562 0.9992 1\n O O36 1 0.2455 0.5232 0.4367 1\n O O37 1 0.2545 0.5232 0.9367 1\n O O38 1 0.7545 0.4768 0.5633 1\n O O39 1 0.7455 0.4768 0.0633 1\n O O40 1 0.2692 0.4561 0.6537 1\n O O41 1 0.2308 0.4561 0.1537 1\n O O42 1 0.7308 0.5439 0.3463 1\n O O43 1 0.7692 0.5439 0.8463 1\n O O44 1 0.2509 0.1105 0.4821 1\n O O45 1 0.2491 0.1105 0.9821 1\n O O46 1 0.7491 0.8895 0.5179 1\n O O47 1 0.7509 0.8895 0.0179 1\n O O48 1 0.4711 0.8323 0.7172 1\n O O49 1 0.0289 0.8323 0.2172 1\n O O50 1 0.5289 0.1677 0.2828 1\n O O51 1 0.9711 0.1677 0.7828 1\n O O52 1 0.0329 0.8559 0.7064 1\n O O53 1 0.4671 0.8559 0.2064 1\n O O54 1 0.9671 0.1441 0.2936 1\n O O55 1 0.5329 0.1441 0.7936 1\n", + "output": "data_image0\n_chemical_formula_structural Mn4H19S4O28\n_chemical_formula_sum \"Mn4 H19 S4 O28\"\n_cell_length_a 7.2740\n_cell_length_b 7.2064\n_cell_length_c 12.1850\n_cell_angle_alpha 61.3182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn2 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.5000 0.0000 0.0000 1.0000\n H H1 1.0000 0.2500 0.2554 0.4732 1.0000\n H H2 1.0000 0.2500 0.2554 0.9732 1.0000\n H H3 1.0000 0.7500 0.7446 0.5268 1.0000\n H H4 1.0000 0.7500 0.7446 0.0268 1.0000\n H H5 1.0000 0.3580 0.7510 0.7537 1.0000\n H H6 1.0000 0.1420 0.7510 0.2537 1.0000\n H H7 1.0000 0.8580 0.2490 0.7463 1.0000\n H H8 1.0000 0.5729 0.7320 0.7611 1.0000\n H H9 1.0000 0.9271 0.7320 0.2611 1.0000\n H H10 1.0000 0.4271 0.2680 0.2389 1.0000\n H H11 1.0000 0.0729 0.2680 0.7389 1.0000\n H H12 1.0000 0.9593 0.7289 0.7603 1.0000\n H H13 1.0000 0.5407 0.7289 0.2603 1.0000\n H H14 1.0000 0.0407 0.2711 0.2397 1.0000\n H H15 1.0000 0.4593 0.2711 0.7397 1.0000\n H H16 1.0000 0.0078 0.9574 0.7374 1.0000\n H H17 1.0000 0.4922 0.9574 0.2374 1.0000\n H H18 1.0000 0.9922 0.0426 0.2626 1.0000\n H H19 1.0000 0.5078 0.0426 0.7626 1.0000\n S S1 1.0000 0.2540 0.6128 0.5210 1.0000\n S S2 1.0000 0.2460 0.6128 0.0210 1.0000\n S S3 1.0000 0.7460 0.3872 0.4790 1.0000\n S S4 1.0000 0.7540 0.3872 0.9790 1.0000\n O O1 1.0000 0.4174 0.7618 0.4812 1.0000\n O O2 1.0000 0.0826 0.7618 0.9812 1.0000\n O O3 1.0000 0.5826 0.2382 0.5188 1.0000\n O O4 1.0000 0.9174 0.2382 0.0188 1.0000\n O O5 1.0000 0.0825 0.7438 0.5008 1.0000\n O O6 1.0000 0.4175 0.7438 0.0008 1.0000\n O O7 1.0000 0.9175 0.2562 0.4992 1.0000\n O O8 1.0000 0.5825 0.2562 0.9992 1.0000\n O O9 1.0000 0.2455 0.5232 0.4367 1.0000\n O O10 1.0000 0.2545 0.5232 0.9367 1.0000\n O O11 1.0000 0.7545 0.4768 0.5633 1.0000\n O O12 1.0000 0.7455 0.4768 0.0633 1.0000\n O O13 1.0000 0.2692 0.4561 0.6537 1.0000\n O O14 1.0000 0.2308 0.4561 0.1537 1.0000\n O O15 1.0000 0.7308 0.5439 0.3463 1.0000\n O O16 1.0000 0.7692 0.5439 0.8463 1.0000\n O O17 1.0000 0.2509 0.1105 0.4821 1.0000\n O O18 1.0000 0.2491 0.1105 0.9821 1.0000\n O O19 1.0000 0.7491 0.8895 0.5179 1.0000\n O O20 1.0000 0.7509 0.8895 0.0179 1.0000\n O O21 1.0000 0.4711 0.8323 0.7172 1.0000\n O O22 1.0000 0.0289 0.8323 0.2172 1.0000\n O O23 1.0000 0.5289 0.1677 0.2828 1.0000\n O O24 1.0000 0.9711 0.1677 0.7828 1.0000\n O O25 1.0000 0.0329 0.8559 0.7064 1.0000\n O O26 1.0000 0.4671 0.8559 0.2064 1.0000\n O O27 1.0000 0.9671 0.1441 0.2936 1.0000\n O O28 1.0000 0.5329 0.1441 0.7936 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pb2Br5N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.3952\n_cell_length_b 9.3952\n_cell_length_c 9.3952\n_cell_angle_alpha 126.3180\n_cell_angle_beta 126.3180\n_cell_angle_gamma 79.3662\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb2Br5N\n_chemical_formula_sum 'Pb4 Br10 N2'\n_cell_volume 520.4563\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.1714 0.6714 0.8428 1\n Pb Pb1 1 0.8286 0.3286 0.1572 1\n Pb Pb2 1 0.6714 0.8286 0.5000 1\n Pb Pb3 1 0.3286 0.1714 0.5000 1\n Br Br4 1 0.7728 0.2728 0.7815 1\n Br Br5 1 0.4913 0.9913 0.2185 1\n Br Br6 1 0.2728 0.4913 0.5000 1\n Br Br7 1 0.9913 0.7728 0.5000 1\n Br Br8 1 0.2272 0.7272 0.2185 1\n Br Br9 1 0.5087 0.0087 0.7815 1\n Br Br10 1 0.7272 0.5087 0.5000 1\n Br Br11 1 0.0087 0.2272 0.5000 1\n Br Br12 1 0.0000 0.0000 0.0000 1\n Br Br13 1 0.5000 0.5000 0.0000 1\n N N14 1 0.7500 0.7500 0.0000 1\n N N15 1 0.2500 0.2500 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Pb4Br9N2\n_chemical_formula_sum \"Pb4 Br9 N2\"\n_cell_length_a 9.3952\n_cell_length_b 9.3952\n_cell_length_c 9.3952\n_cell_angle_alpha 126.3180\n_cell_angle_beta 126.3180\n_cell_angle_gamma 79.3662\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb1 1.0000 0.1714 0.6714 0.8428 1.0000\n Pb Pb2 1.0000 0.8286 0.3286 0.1572 1.0000\n Pb Pb3 1.0000 0.6714 0.8286 0.5000 1.0000\n Pb Pb4 1.0000 0.3286 0.1714 0.5000 1.0000\n Br Br1 1.0000 0.7728 0.2728 0.7815 1.0000\n Br Br2 1.0000 0.4913 0.9913 0.2185 1.0000\n Br Br3 1.0000 0.2728 0.4913 0.5000 1.0000\n Br Br4 1.0000 0.9913 0.7728 0.5000 1.0000\n Br Br5 1.0000 0.5087 0.0087 0.7815 1.0000\n Br Br6 1.0000 0.7272 0.5087 0.5000 1.0000\n Br Br7 1.0000 0.0087 0.2272 0.5000 1.0000\n Br Br8 1.0000 0.0000 0.0000 0.0000 1.0000\n Br Br9 1.0000 0.5000 0.5000 0.0000 1.0000\n N N1 1.0000 0.7500 0.7500 0.0000 1.0000\n N N2 1.0000 0.2500 0.2500 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_AsC6NF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5488\n_cell_length_b 10.5274\n_cell_length_c 11.7759\n_cell_angle_alpha 84.7382\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsC6NF4\n_chemical_formula_sum 'As4 C24 N4 F16'\n_cell_volume 931.8865\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.5831 0.0087 0.1619 1\n As As1 1 0.0831 0.4913 0.8381 1\n As As2 1 0.4169 0.9913 0.8381 1\n As As3 1 0.9169 0.5087 0.1619 1\n C C4 1 0.7699 0.9243 0.2723 1\n C C5 1 0.2699 0.5757 0.7277 1\n C C6 1 0.2301 0.0757 0.7277 1\n C C7 1 0.7301 0.4243 0.2723 1\n C C8 1 0.4610 0.0730 0.2816 1\n C C9 1 0.9610 0.4270 0.7184 1\n C C10 1 0.5390 0.9270 0.7184 1\n C C11 1 0.0390 0.5730 0.2816 1\n C C12 1 0.2645 0.2294 0.3413 1\n C C13 1 0.7645 0.2706 0.6587 1\n C C14 1 0.7355 0.7706 0.6587 1\n C C15 1 0.2355 0.7294 0.3413 1\n C C16 1 0.2559 0.3163 0.4098 1\n C C17 1 0.7559 0.1837 0.5902 1\n C C18 1 0.7441 0.6837 0.5902 1\n C C19 1 0.2441 0.8163 0.4098 1\n C C20 1 0.2314 0.1584 0.1592 1\n C C21 1 0.7314 0.3416 0.8408 1\n C C22 1 0.7686 0.8416 0.8408 1\n C C23 1 0.2686 0.6584 0.1592 1\n C C24 1 0.1409 0.1579 0.0681 1\n C C25 1 0.6409 0.3421 0.9319 1\n C C26 1 0.8591 0.8421 0.9319 1\n C C27 1 0.3591 0.6579 0.0681 1\n N N28 1 0.3127 0.1549 0.2606 1\n N N29 1 0.8127 0.3451 0.7394 1\n N N30 1 0.6873 0.8451 0.7394 1\n N N31 1 0.1873 0.6549 0.2606 1\n F F32 1 0.8547 0.0094 0.3327 1\n F F33 1 0.3547 0.4906 0.6673 1\n F F34 1 0.1453 0.9906 0.6673 1\n F F35 1 0.6453 0.5094 0.3327 1\n F F36 1 0.8937 0.8677 0.2094 1\n F F37 1 0.3937 0.6323 0.7906 1\n F F38 1 0.1063 0.1323 0.7906 1\n F F39 1 0.6063 0.3677 0.2094 1\n F F40 1 0.6964 0.8324 0.3457 1\n F F41 1 0.1964 0.6676 0.6543 1\n F F42 1 0.3036 0.1676 0.6543 1\n F F43 1 0.8036 0.3324 0.3457 1\n F F44 1 0.5079 0.0625 0.3897 1\n F F45 1 0.0079 0.4375 0.6103 1\n F F46 1 0.4921 0.9375 0.6103 1\n F F47 1 0.9921 0.5625 0.3897 1\n", + "output": "data_image0\n_chemical_formula_structural As4C23N4F16\n_chemical_formula_sum \"As4 C23 N4 F16\"\n_cell_length_a 7.5488\n_cell_length_b 10.5274\n_cell_length_c 11.7759\n_cell_angle_alpha 84.7382\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1.0000 0.5831 0.0087 0.1619 1.0000\n As As2 1.0000 0.0831 0.4913 0.8381 1.0000\n As As3 1.0000 0.4169 0.9913 0.8381 1.0000\n As As4 1.0000 0.9169 0.5087 0.1619 1.0000\n C C1 1.0000 0.7699 0.9243 0.2723 1.0000\n C C2 1.0000 0.2699 0.5757 0.7277 1.0000\n C C3 1.0000 0.2301 0.0757 0.7277 1.0000\n C C4 1.0000 0.4610 0.0730 0.2816 1.0000\n C C5 1.0000 0.9610 0.4270 0.7184 1.0000\n C C6 1.0000 0.5390 0.9270 0.7184 1.0000\n C C7 1.0000 0.0390 0.5730 0.2816 1.0000\n C C8 1.0000 0.2645 0.2294 0.3413 1.0000\n C C9 1.0000 0.7645 0.2706 0.6587 1.0000\n C C10 1.0000 0.7355 0.7706 0.6587 1.0000\n C C11 1.0000 0.2355 0.7294 0.3413 1.0000\n C C12 1.0000 0.2559 0.3163 0.4098 1.0000\n C C13 1.0000 0.7559 0.1837 0.5902 1.0000\n C C14 1.0000 0.7441 0.6837 0.5902 1.0000\n C C15 1.0000 0.2441 0.8163 0.4098 1.0000\n C C16 1.0000 0.2314 0.1584 0.1592 1.0000\n C C17 1.0000 0.7314 0.3416 0.8408 1.0000\n C C18 1.0000 0.7686 0.8416 0.8408 1.0000\n C C19 1.0000 0.2686 0.6584 0.1592 1.0000\n C C20 1.0000 0.1409 0.1579 0.0681 1.0000\n C C21 1.0000 0.6409 0.3421 0.9319 1.0000\n C C22 1.0000 0.8591 0.8421 0.9319 1.0000\n C C23 1.0000 0.3591 0.6579 0.0681 1.0000\n N N1 1.0000 0.3127 0.1549 0.2606 1.0000\n N N2 1.0000 0.8127 0.3451 0.7394 1.0000\n N N3 1.0000 0.6873 0.8451 0.7394 1.0000\n N N4 1.0000 0.1873 0.6549 0.2606 1.0000\n F F1 1.0000 0.8547 0.0094 0.3327 1.0000\n F F2 1.0000 0.3547 0.4906 0.6673 1.0000\n F F3 1.0000 0.1453 0.9906 0.6673 1.0000\n F F4 1.0000 0.6453 0.5094 0.3327 1.0000\n F F5 1.0000 0.8937 0.8677 0.2094 1.0000\n F F6 1.0000 0.3937 0.6323 0.7906 1.0000\n F F7 1.0000 0.1063 0.1323 0.7906 1.0000\n F F8 1.0000 0.6063 0.3677 0.2094 1.0000\n F F9 1.0000 0.6964 0.8324 0.3457 1.0000\n F F10 1.0000 0.1964 0.6676 0.6543 1.0000\n F F11 1.0000 0.3036 0.1676 0.6543 1.0000\n F F12 1.0000 0.8036 0.3324 0.3457 1.0000\n F F13 1.0000 0.5079 0.0625 0.3897 1.0000\n F F14 1.0000 0.0079 0.4375 0.6103 1.0000\n F F15 1.0000 0.4921 0.9375 0.6103 1.0000\n F F16 1.0000 0.9921 0.5625 0.3897 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaBrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5091\n_cell_length_b 5.6635\n_cell_length_c 7.4052\n_cell_angle_alpha 74.3244\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBrO2\n_chemical_formula_sum 'Na4 Br4 O8'\n_cell_volume 343.5956\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6750 0.0638 0.9700 1\n Na Na1 1 0.1750 0.9362 0.5300 1\n Na Na2 1 0.3250 0.9362 0.0300 1\n Na Na3 1 0.8250 0.0638 0.4700 1\n Br Br4 1 0.4921 0.5703 0.7421 1\n Br Br5 1 0.9921 0.4297 0.7579 1\n Br Br6 1 0.5079 0.4297 0.2579 1\n Br Br7 1 0.0079 0.5703 0.2421 1\n O O8 1 0.8369 0.2408 0.7236 1\n O O9 1 0.3369 0.7592 0.7764 1\n O O10 1 0.1631 0.7592 0.2764 1\n O O11 1 0.6631 0.2408 0.2236 1\n O O12 1 0.9357 0.7365 0.6847 1\n O O13 1 0.4357 0.2635 0.8153 1\n O O14 1 0.0643 0.2635 0.3153 1\n O O15 1 0.5643 0.7365 0.1847 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Br4O7\n_chemical_formula_sum \"Na4 Br4 O7\"\n_cell_length_a 8.5091\n_cell_length_b 5.6635\n_cell_length_c 7.4052\n_cell_angle_alpha 74.3244\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.6750 0.0638 0.9700 1.0000\n Na Na2 1.0000 0.1750 0.9362 0.5300 1.0000\n Na Na3 1.0000 0.3250 0.9362 0.0300 1.0000\n Na Na4 1.0000 0.8250 0.0638 0.4700 1.0000\n Br Br1 1.0000 0.4921 0.5703 0.7421 1.0000\n Br Br2 1.0000 0.9921 0.4297 0.7579 1.0000\n Br Br3 1.0000 0.5079 0.4297 0.2579 1.0000\n Br Br4 1.0000 0.0079 0.5703 0.2421 1.0000\n O O1 1.0000 0.8369 0.2408 0.7236 1.0000\n O O2 1.0000 0.3369 0.7592 0.7764 1.0000\n O O3 1.0000 0.1631 0.7592 0.2764 1.0000\n O O4 1.0000 0.9357 0.7365 0.6847 1.0000\n O O5 1.0000 0.4357 0.2635 0.8153 1.0000\n O O6 1.0000 0.0643 0.2635 0.3153 1.0000\n O O7 1.0000 0.5643 0.7365 0.1847 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 47 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiH20C8BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8397\n_cell_length_b 7.8397\n_cell_length_c 12.3830\n_cell_angle_alpha 84.5104\n_cell_angle_beta 84.5104\n_cell_angle_gamma 62.4314\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiH20C8BrO4\n_chemical_formula_sum 'Li2 H40 C16 Br2 O8'\n_cell_volume 670.4269\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0614 0.9386 0.7500 1\n Li Li1 1 0.9386 0.0614 0.2500 1\n H H2 1 0.1524 0.7024 0.4751 1\n H H3 1 0.2976 0.8476 0.0249 1\n H H4 1 0.8476 0.2976 0.5249 1\n H H5 1 0.7024 0.1524 0.9751 1\n H H6 1 0.2478 0.5500 0.5948 1\n H H7 1 0.4500 0.7522 0.9052 1\n H H8 1 0.7522 0.4500 0.4052 1\n H H9 1 0.5500 0.2478 0.0948 1\n H H10 1 0.4378 0.8847 0.5974 1\n H H11 1 0.1153 0.5622 0.9026 1\n H H12 1 0.5622 0.1153 0.4026 1\n H H13 1 0.8847 0.4378 0.0974 1\n H H14 1 0.4959 0.6342 0.6081 1\n H H15 1 0.3658 0.5041 0.8919 1\n H H16 1 0.5041 0.3658 0.3919 1\n H H17 1 0.6342 0.4959 0.1081 1\n H H18 1 0.4262 0.7712 0.4801 1\n H H19 1 0.2288 0.5738 0.0199 1\n H H20 1 0.5738 0.2288 0.5199 1\n H H21 1 0.7712 0.4262 0.9801 1\n H H22 1 0.9012 0.6421 0.5895 1\n H H23 1 0.3579 0.0988 0.9105 1\n H H24 1 0.0988 0.3579 0.4105 1\n H H25 1 0.6421 0.9012 0.0895 1\n H H26 1 0.8412 0.8935 0.5777 1\n H H27 1 0.1065 0.1588 0.9223 1\n H H28 1 0.1588 0.1065 0.4223 1\n H H29 1 0.8935 0.8412 0.0777 1\n H H30 1 0.7723 0.7804 0.8668 1\n H H31 1 0.2196 0.2277 0.6332 1\n H H32 1 0.2277 0.2196 0.1332 1\n H H33 1 0.7804 0.7723 0.3668 1\n H H34 1 0.6451 0.9174 0.7510 1\n H H35 1 0.0826 0.3549 0.7490 1\n H H36 1 0.3549 0.0826 0.2490 1\n H H37 1 0.9174 0.6451 0.2510 1\n H H38 1 0.7328 0.6583 0.7633 1\n H H39 1 0.3417 0.2672 0.7367 1\n H H40 1 0.2672 0.3417 0.2367 1\n H H41 1 0.6583 0.7328 0.2633 1\n C C42 1 0.1466 0.6971 0.5649 1\n C C43 1 0.3029 0.8534 0.9351 1\n C C44 1 0.8534 0.3029 0.4351 1\n C C45 1 0.6971 0.1466 0.0649 1\n C C46 1 0.4031 0.7764 0.5691 1\n C C47 1 0.2236 0.5969 0.9309 1\n C C48 1 0.5969 0.2236 0.4309 1\n C C49 1 0.7764 0.4031 0.0691 1\n C C50 1 0.9445 0.7499 0.6109 1\n C C51 1 0.2501 0.0555 0.8891 1\n C C52 1 0.0555 0.2501 0.3891 1\n C C53 1 0.7499 0.9445 0.1109 1\n C C54 1 0.7616 0.7784 0.7791 1\n C C55 1 0.2216 0.2384 0.7209 1\n C C56 1 0.2384 0.2216 0.2209 1\n C C57 1 0.7784 0.7616 0.2791 1\n Br Br58 1 0.7392 0.2608 0.7500 1\n Br Br59 1 0.2608 0.7392 0.2500 1\n O O60 1 0.2037 0.8320 0.6004 1\n O O61 1 0.1680 0.7963 0.8996 1\n O O62 1 0.7963 0.1680 0.3996 1\n O O63 1 0.8320 0.2037 0.1004 1\n O O64 1 0.9433 0.7511 0.7268 1\n O O65 1 0.2489 0.0567 0.7732 1\n O O66 1 0.0567 0.2489 0.2732 1\n O O67 1 0.7511 0.9433 0.2268 1\n", + "output": "data_image0\n_chemical_formula_structural Li2H40C15Br2O8\n_chemical_formula_sum \"Li2 H40 C15 Br2 O8\"\n_cell_length_a 7.8397\n_cell_length_b 7.8397\n_cell_length_c 12.3830\n_cell_angle_alpha 84.5104\n_cell_angle_beta 84.5104\n_cell_angle_gamma 62.4314\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0614 0.9386 0.7500 1.0000\n Li Li2 1.0000 0.9386 0.0614 0.2500 1.0000\n H H1 1.0000 0.1524 0.7024 0.4751 1.0000\n H H2 1.0000 0.2976 0.8476 0.0249 1.0000\n H H3 1.0000 0.8476 0.2976 0.5249 1.0000\n H H4 1.0000 0.7024 0.1524 0.9751 1.0000\n H H5 1.0000 0.2478 0.5500 0.5948 1.0000\n H H6 1.0000 0.4500 0.7522 0.9052 1.0000\n H H7 1.0000 0.7522 0.4500 0.4052 1.0000\n H H8 1.0000 0.5500 0.2478 0.0948 1.0000\n H H9 1.0000 0.4378 0.8847 0.5974 1.0000\n H H10 1.0000 0.1153 0.5622 0.9026 1.0000\n H H11 1.0000 0.5622 0.1153 0.4026 1.0000\n H H12 1.0000 0.8847 0.4378 0.0974 1.0000\n H H13 1.0000 0.4959 0.6342 0.6081 1.0000\n H H14 1.0000 0.3658 0.5041 0.8919 1.0000\n H H15 1.0000 0.5041 0.3658 0.3919 1.0000\n H H16 1.0000 0.6342 0.4959 0.1081 1.0000\n H H17 1.0000 0.4262 0.7712 0.4801 1.0000\n H H18 1.0000 0.2288 0.5738 0.0199 1.0000\n H H19 1.0000 0.5738 0.2288 0.5199 1.0000\n H H20 1.0000 0.7712 0.4262 0.9801 1.0000\n H H21 1.0000 0.9012 0.6421 0.5895 1.0000\n H H22 1.0000 0.3579 0.0988 0.9105 1.0000\n H H23 1.0000 0.0988 0.3579 0.4105 1.0000\n H H24 1.0000 0.6421 0.9012 0.0895 1.0000\n H H25 1.0000 0.8412 0.8935 0.5777 1.0000\n H H26 1.0000 0.1065 0.1588 0.9223 1.0000\n H H27 1.0000 0.1588 0.1065 0.4223 1.0000\n H H28 1.0000 0.8935 0.8412 0.0777 1.0000\n H H29 1.0000 0.7723 0.7804 0.8668 1.0000\n H H30 1.0000 0.2196 0.2277 0.6332 1.0000\n H H31 1.0000 0.2277 0.2196 0.1332 1.0000\n H H32 1.0000 0.7804 0.7723 0.3668 1.0000\n H H33 1.0000 0.6451 0.9174 0.7510 1.0000\n H H34 1.0000 0.0826 0.3549 0.7490 1.0000\n H H35 1.0000 0.3549 0.0826 0.2490 1.0000\n H H36 1.0000 0.9174 0.6451 0.2510 1.0000\n H H37 1.0000 0.7328 0.6583 0.7633 1.0000\n H H38 1.0000 0.3417 0.2672 0.7367 1.0000\n H H39 1.0000 0.2672 0.3417 0.2367 1.0000\n H H40 1.0000 0.6583 0.7328 0.2633 1.0000\n C C1 1.0000 0.1466 0.6971 0.5649 1.0000\n C C2 1.0000 0.3029 0.8534 0.9351 1.0000\n C C3 1.0000 0.8534 0.3029 0.4351 1.0000\n C C4 1.0000 0.6971 0.1466 0.0649 1.0000\n C C5 1.0000 0.4031 0.7764 0.5691 1.0000\n C C6 1.0000 0.5969 0.2236 0.4309 1.0000\n C C7 1.0000 0.7764 0.4031 0.0691 1.0000\n C C8 1.0000 0.9445 0.7499 0.6109 1.0000\n C C9 1.0000 0.2501 0.0555 0.8891 1.0000\n C C10 1.0000 0.0555 0.2501 0.3891 1.0000\n C C11 1.0000 0.7499 0.9445 0.1109 1.0000\n C C12 1.0000 0.7616 0.7784 0.7791 1.0000\n C C13 1.0000 0.2216 0.2384 0.7209 1.0000\n C C14 1.0000 0.2384 0.2216 0.2209 1.0000\n C C15 1.0000 0.7784 0.7616 0.2791 1.0000\n Br Br1 1.0000 0.7392 0.2608 0.7500 1.0000\n Br Br2 1.0000 0.2608 0.7392 0.2500 1.0000\n O O1 1.0000 0.2037 0.8320 0.6004 1.0000\n O O2 1.0000 0.1680 0.7963 0.8996 1.0000\n O O3 1.0000 0.7963 0.1680 0.3996 1.0000\n O O4 1.0000 0.8320 0.2037 0.1004 1.0000\n O O5 1.0000 0.9433 0.7511 0.7268 1.0000\n O O6 1.0000 0.2489 0.0567 0.7732 1.0000\n O O7 1.0000 0.0567 0.2489 0.2732 1.0000\n O O8 1.0000 0.7511 0.9433 0.2268 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2Fe2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2987\n_cell_length_b 8.2987\n_cell_length_c 8.2987\n_cell_angle_alpha 141.6354\n_cell_angle_beta 141.0162\n_cell_angle_gamma 55.8473\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Fe2O5\n_chemical_formula_sum 'Na4 Fe4 O10'\n_cell_volume 221.4600\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.8713 0.3917 0.4765 1\n Na Na1 1 0.5848 0.1052 0.4765 1\n Na Na2 1 0.1287 0.6052 0.5204 1\n Na Na3 1 0.4152 0.8917 0.5204 1\n Fe Fe4 1 0.0000 0.9910 0.9910 1\n Fe Fe5 1 0.8203 0.7889 0.1093 1\n Fe Fe6 1 0.5000 0.4910 0.9910 1\n Fe Fe7 1 0.1797 0.2889 0.9686 1\n O O8 1 0.7609 0.2501 0.9922 1\n O O9 1 0.7579 0.7501 0.4892 1\n O O10 1 0.8811 0.1257 0.5068 1\n O O11 1 0.8103 0.8369 0.9255 1\n O O12 1 0.5886 0.6152 0.9255 1\n O O13 1 0.1897 0.1152 0.0267 1\n O O14 1 0.4114 0.3369 0.0267 1\n O O15 1 0.1189 0.6257 0.2447 1\n O O16 1 0.2421 0.7313 0.9922 1\n O O17 1 0.2391 0.2313 0.4892 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Fe3O10\n_chemical_formula_sum \"Na4 Fe3 O10\"\n_cell_length_a 8.2987\n_cell_length_b 8.2987\n_cell_length_c 8.2987\n_cell_angle_alpha 141.6354\n_cell_angle_beta 141.0162\n_cell_angle_gamma 55.8473\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.8713 0.3917 0.4765 1.0000\n Na Na2 1.0000 0.5848 0.1052 0.4765 1.0000\n Na Na3 1.0000 0.1287 0.6052 0.5204 1.0000\n Na Na4 1.0000 0.4152 0.8917 0.5204 1.0000\n Fe Fe1 1.0000 0.0000 0.9910 0.9910 1.0000\n Fe Fe2 1.0000 0.8203 0.7889 0.1093 1.0000\n Fe Fe3 1.0000 0.5000 0.4910 0.9910 1.0000\n O O1 1.0000 0.7609 0.2501 0.9922 1.0000\n O O2 1.0000 0.7579 0.7501 0.4892 1.0000\n O O3 1.0000 0.8811 0.1257 0.5068 1.0000\n O O4 1.0000 0.8103 0.8369 0.9255 1.0000\n O O5 1.0000 0.5886 0.6152 0.9255 1.0000\n O O6 1.0000 0.1897 0.1152 0.0267 1.0000\n O O7 1.0000 0.4114 0.3369 0.0267 1.0000\n O O8 1.0000 0.1189 0.6257 0.2447 1.0000\n O O9 1.0000 0.2421 0.7313 0.9922 1.0000\n O O10 1.0000 0.2391 0.2313 0.4892 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 37 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiCoSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5145\n_cell_length_b 9.5446\n_cell_length_c 11.2449\n_cell_angle_alpha 90.0000\n_cell_angle_beta 89.9135\n_cell_angle_gamma 90.0011\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoSiO4\n_chemical_formula_sum 'Li6 Co6 Si6 O24'\n_cell_volume 591.8534\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9997 0.0003 0.1670 1\n Li Li1 1 0.4997 0.5003 0.1670 1\n Li Li2 1 0.0000 0.0001 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Li Li4 1 0.0003 0.0004 0.8330 1\n Li Li5 1 0.5003 0.5003 0.8330 1\n Co Co6 1 0.2498 0.7503 0.1667 1\n Co Co7 1 0.7502 0.7503 0.8333 1\n Co Co8 1 0.0000 0.5000 0.5000 1\n Co Co9 1 0.7498 0.2503 0.1667 1\n Co Co10 1 0.2502 0.2503 0.8333 1\n Co Co11 1 0.5000 0.0000 0.5000 1\n Si Si12 1 0.7509 0.2494 0.6668 1\n Si Si13 1 0.2509 0.7494 0.6667 1\n Si Si14 1 0.2491 0.2494 0.3333 1\n Si Si15 1 0.7491 0.7494 0.3333 1\n Si Si16 1 0.5000 0.0003 1.0000 1\n Si Si17 1 0.0000 0.5003 0.0000 1\n O O18 1 0.8093 0.4145 0.0857 1\n O O19 1 0.3093 0.9145 0.0857 1\n O O20 1 0.7847 0.3877 0.5811 1\n O O21 1 0.2847 0.8878 0.5811 1\n O O22 1 0.0267 0.1973 0.2468 1\n O O23 1 0.5267 0.6973 0.2469 1\n O O24 1 0.9733 0.1973 0.7532 1\n O O25 1 0.4733 0.6973 0.7532 1\n O O26 1 0.2153 0.3877 0.4189 1\n O O27 1 0.7153 0.8878 0.4189 1\n O O28 1 0.1907 0.4145 0.9143 1\n O O29 1 0.6907 0.9145 0.9143 1\n O O30 1 0.2825 0.1120 0.4197 1\n O O31 1 0.7825 0.6120 0.4197 1\n O O32 1 0.3103 0.0860 0.9141 1\n O O33 1 0.8103 0.5860 0.9141 1\n O O34 1 0.4738 0.3023 0.2479 1\n O O35 1 0.9738 0.8022 0.2479 1\n O O36 1 0.5262 0.3023 0.7521 1\n O O37 1 0.0262 0.8022 0.7521 1\n O O38 1 0.6897 0.0860 0.0859 1\n O O39 1 0.1897 0.5860 0.0859 1\n O O40 1 0.7175 0.1120 0.5803 1\n O O41 1 0.2175 0.6119 0.5803 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Co6Si6O23\n_chemical_formula_sum \"Li6 Co6 Si6 O23\"\n_cell_length_a 5.5145\n_cell_length_b 9.5446\n_cell_length_c 11.2449\n_cell_angle_alpha 90.0000\n_cell_angle_beta 89.9135\n_cell_angle_gamma 90.0011\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9997 0.0003 0.1670 1.0000\n Li Li2 1.0000 0.4997 0.5003 0.1670 1.0000\n Li Li3 1.0000 0.0000 0.0001 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li5 1.0000 0.0003 0.0004 0.8330 1.0000\n Li Li6 1.0000 0.5003 0.5003 0.8330 1.0000\n Co Co1 1.0000 0.2498 0.7503 0.1667 1.0000\n Co Co2 1.0000 0.7502 0.7503 0.8333 1.0000\n Co Co3 1.0000 0.0000 0.5000 0.5000 1.0000\n Co Co4 1.0000 0.7498 0.2503 0.1667 1.0000\n Co Co5 1.0000 0.2502 0.2503 0.8333 1.0000\n Co Co6 1.0000 0.5000 0.0000 0.5000 1.0000\n Si Si1 1.0000 0.7509 0.2494 0.6668 1.0000\n Si Si2 1.0000 0.2509 0.7494 0.6667 1.0000\n Si Si3 1.0000 0.2491 0.2494 0.3333 1.0000\n Si Si4 1.0000 0.7491 0.7494 0.3333 1.0000\n Si Si5 1.0000 0.5000 0.0003 1.0000 1.0000\n Si Si6 1.0000 0.0000 0.5003 0.0000 1.0000\n O O1 1.0000 0.8093 0.4145 0.0857 1.0000\n O O2 1.0000 0.3093 0.9145 0.0857 1.0000\n O O3 1.0000 0.7847 0.3877 0.5811 1.0000\n O O4 1.0000 0.2847 0.8878 0.5811 1.0000\n O O5 1.0000 0.0267 0.1973 0.2468 1.0000\n O O6 1.0000 0.5267 0.6973 0.2469 1.0000\n O O7 1.0000 0.9733 0.1973 0.7532 1.0000\n O O8 1.0000 0.4733 0.6973 0.7532 1.0000\n O O9 1.0000 0.2153 0.3877 0.4189 1.0000\n O O10 1.0000 0.7153 0.8878 0.4189 1.0000\n O O11 1.0000 0.1907 0.4145 0.9143 1.0000\n O O12 1.0000 0.6907 0.9145 0.9143 1.0000\n O O13 1.0000 0.2825 0.1120 0.4197 1.0000\n O O14 1.0000 0.7825 0.6120 0.4197 1.0000\n O O15 1.0000 0.3103 0.0860 0.9141 1.0000\n O O16 1.0000 0.8103 0.5860 0.9141 1.0000\n O O17 1.0000 0.4738 0.3023 0.2479 1.0000\n O O18 1.0000 0.9738 0.8022 0.2479 1.0000\n O O19 1.0000 0.5262 0.3023 0.7521 1.0000\n O O20 1.0000 0.6897 0.0860 0.0859 1.0000\n O O21 1.0000 0.1897 0.5860 0.0859 1.0000\n O O22 1.0000 0.7175 0.1120 0.5803 1.0000\n O O23 1.0000 0.2175 0.6119 0.5803 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFeP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5947\n_cell_length_b 5.1533\n_cell_length_c 6.8185\n_cell_angle_alpha 70.9327\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP2O7\n_chemical_formula_sum 'Li2 Fe2 P4 O14'\n_cell_volume 285.4282\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5170 0.7381 0.8024 1\n Li Li1 1 0.0170 0.2619 0.1976 1\n Fe Fe2 1 0.1553 0.8058 0.6714 1\n Fe Fe3 1 0.6553 0.1942 0.3286 1\n P P4 1 0.8127 0.6087 0.5419 1\n P P5 1 0.2091 0.8192 0.0503 1\n P P6 1 0.7091 0.1808 0.9497 1\n P P7 1 0.3127 0.3913 0.4581 1\n O O8 1 0.6692 0.9647 0.8597 1\n O O9 1 0.3208 0.8962 0.8606 1\n O O10 1 0.9710 0.7487 0.5261 1\n O O11 1 0.6721 0.8057 0.5010 1\n O O12 1 0.3075 0.5761 0.5959 1\n O O13 1 0.5713 0.3174 0.0334 1\n O O14 1 0.8011 0.4277 0.7800 1\n O O15 1 0.3011 0.5723 0.2200 1\n O O16 1 0.0713 0.6826 0.9666 1\n O O17 1 0.8075 0.4239 0.4041 1\n O O18 1 0.1721 0.1943 0.4990 1\n O O19 1 0.4710 0.2513 0.4739 1\n O O20 1 0.8208 0.1038 0.1394 1\n O O21 1 0.1692 0.0353 0.1403 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P4O13\n_chemical_formula_sum \"Li2 Fe2 P4 O13\"\n_cell_length_a 8.5947\n_cell_length_b 5.1533\n_cell_length_c 6.8185\n_cell_angle_alpha 70.9327\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5170 0.7381 0.8024 1.0000\n Li Li2 1.0000 0.0170 0.2619 0.1976 1.0000\n Fe Fe1 1.0000 0.1553 0.8058 0.6714 1.0000\n Fe Fe2 1.0000 0.6553 0.1942 0.3286 1.0000\n P P1 1.0000 0.8127 0.6087 0.5419 1.0000\n P P2 1.0000 0.2091 0.8192 0.0503 1.0000\n P P3 1.0000 0.7091 0.1808 0.9497 1.0000\n P P4 1.0000 0.3127 0.3913 0.4581 1.0000\n O O1 1.0000 0.6692 0.9647 0.8597 1.0000\n O O2 1.0000 0.3208 0.8962 0.8606 1.0000\n O O3 1.0000 0.9710 0.7487 0.5261 1.0000\n O O4 1.0000 0.6721 0.8057 0.5010 1.0000\n O O5 1.0000 0.3075 0.5761 0.5959 1.0000\n O O6 1.0000 0.5713 0.3174 0.0334 1.0000\n O O7 1.0000 0.8011 0.4277 0.7800 1.0000\n O O8 1.0000 0.3011 0.5723 0.2200 1.0000\n O O9 1.0000 0.0713 0.6826 0.9666 1.0000\n O O10 1.0000 0.8075 0.4239 0.4041 1.0000\n O O11 1.0000 0.1721 0.1943 0.4990 1.0000\n O O12 1.0000 0.8208 0.1038 0.1394 1.0000\n O O13 1.0000 0.1692 0.0353 0.1403 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe2C2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9531\n_cell_length_b 4.9609\n_cell_length_c 16.0125\n_cell_angle_alpha 89.7022\n_cell_angle_beta 90.6199\n_cell_angle_gamma 119.8991\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2C2O7\n_chemical_formula_sum 'Fe4 C4 O14'\n_cell_volume 341.0683\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.3364 0.6713 0.1363 1\n Fe Fe1 1 0.3338 0.6710 0.3637 1\n Fe Fe2 1 0.6662 0.3290 0.6363 1\n Fe Fe3 1 0.6636 0.3287 0.8637 1\n C C4 1 0.6671 0.3348 0.0963 1\n C C5 1 0.6676 0.3349 0.4037 1\n C C6 1 0.3324 0.6651 0.5963 1\n C C7 1 0.3329 0.6652 0.9037 1\n O O8 1 0.4129 0.0686 0.4061 1\n O O9 1 0.0670 0.4108 0.9047 1\n O O10 1 0.4120 0.3460 0.0976 1\n O O11 1 0.3444 0.4105 0.5960 1\n O O12 1 0.6557 0.0685 0.0941 1\n O O13 1 0.0664 0.6542 0.5973 1\n O O14 1 0.6643 0.3248 0.7500 1\n O O15 1 0.3357 0.6752 0.2500 1\n O O16 1 0.9336 0.3458 0.4027 1\n O O17 1 0.3443 0.9315 0.9059 1\n O O18 1 0.6556 0.5895 0.4040 1\n O O19 1 0.5880 0.6540 0.9024 1\n O O20 1 0.9330 0.5892 0.0953 1\n O O21 1 0.5871 0.9314 0.5939 1\n", + "output": "data_image0\n_chemical_formula_structural Fe4C4O13\n_chemical_formula_sum \"Fe4 C4 O13\"\n_cell_length_a 4.9531\n_cell_length_b 4.9609\n_cell_length_c 16.0125\n_cell_angle_alpha 89.7022\n_cell_angle_beta 90.6199\n_cell_angle_gamma 119.8991\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.3364 0.6713 0.1363 1.0000\n Fe Fe2 1.0000 0.3338 0.6710 0.3637 1.0000\n Fe Fe3 1.0000 0.6662 0.3290 0.6363 1.0000\n Fe Fe4 1.0000 0.6636 0.3287 0.8637 1.0000\n C C1 1.0000 0.6671 0.3348 0.0963 1.0000\n C C2 1.0000 0.6676 0.3349 0.4037 1.0000\n C C3 1.0000 0.3324 0.6651 0.5963 1.0000\n C C4 1.0000 0.3329 0.6652 0.9037 1.0000\n O O1 1.0000 0.4129 0.0686 0.4061 1.0000\n O O2 1.0000 0.0670 0.4108 0.9047 1.0000\n O O3 1.0000 0.4120 0.3460 0.0976 1.0000\n O O4 1.0000 0.3444 0.4105 0.5960 1.0000\n O O5 1.0000 0.6557 0.0685 0.0941 1.0000\n O O6 1.0000 0.0664 0.6542 0.5973 1.0000\n O O7 1.0000 0.6643 0.3248 0.7500 1.0000\n O O8 1.0000 0.9336 0.3458 0.4027 1.0000\n O O9 1.0000 0.3443 0.9315 0.9059 1.0000\n O O10 1.0000 0.6556 0.5895 0.4040 1.0000\n O O11 1.0000 0.5880 0.6540 0.9024 1.0000\n O O12 1.0000 0.9330 0.5892 0.0953 1.0000\n O O13 1.0000 0.5871 0.9314 0.5939 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiV2(SiO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8626\n_cell_length_b 4.8626\n_cell_length_c 6.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.3599\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV2(SiO4)2\n_chemical_formula_sum 'Li1 V2 Si2 O8'\n_cell_volume 136.9857\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3257 0.6743 0.5000 1\n V V1 1 0.9967 0.0033 0.2421 1\n V V2 1 0.9967 0.0033 0.7579 1\n Si Si3 1 0.3503 0.6497 0.0000 1\n Si Si4 1 0.6528 0.3472 0.5000 1\n O O5 1 0.2345 0.7655 0.7854 1\n O O6 1 0.2345 0.7655 0.2146 1\n O O7 1 0.2172 0.2790 0.0000 1\n O O8 1 0.2842 0.2272 0.5000 1\n O O9 1 0.7210 0.7828 0.0000 1\n O O10 1 0.7728 0.7158 0.5000 1\n O O11 1 0.7740 0.2260 0.7062 1\n O O12 1 0.7740 0.2260 0.2938 1\n", + "output": "data_image0\n_chemical_formula_structural LiV2Si2O7\n_chemical_formula_sum \"Li1 V2 Si2 O7\"\n_cell_length_a 4.8626\n_cell_length_b 4.8626\n_cell_length_c 6.2644\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 112.3599\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3257 0.6743 0.5000 1.0000\n V V1 1.0000 0.9967 0.0033 0.2421 1.0000\n V V2 1.0000 0.9967 0.0033 0.7579 1.0000\n Si Si1 1.0000 0.3503 0.6497 0.0000 1.0000\n Si Si2 1.0000 0.6528 0.3472 0.5000 1.0000\n O O1 1.0000 0.2345 0.7655 0.7854 1.0000\n O O2 1.0000 0.2345 0.7655 0.2146 1.0000\n O O3 1.0000 0.2172 0.2790 0.0000 1.0000\n O O4 1.0000 0.2842 0.2272 0.5000 1.0000\n O O5 1.0000 0.7210 0.7828 0.0000 1.0000\n O O6 1.0000 0.7728 0.7158 0.5000 1.0000\n O O7 1.0000 0.7740 0.2260 0.7062 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4V3(FeO5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1537\n_cell_length_b 5.1994\n_cell_length_c 7.9421\n_cell_angle_alpha 108.9899\n_cell_angle_beta 101.1427\n_cell_angle_gamma 100.8595\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4V3(FeO5)2\n_chemical_formula_sum 'Li4 V3 Fe2 O10'\n_cell_volume 190.0616\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2219 0.9386 0.4275 1\n Li Li1 1 0.4998 0.4817 0.5062 1\n Li Li2 1 0.6124 0.7209 0.2276 1\n Li Li3 1 0.7999 0.0928 0.5908 1\n V V4 1 0.9984 0.4960 0.9964 1\n V V5 1 0.3034 0.1097 0.1067 1\n V V6 1 0.6856 0.8866 0.8854 1\n Fe Fe7 1 0.0957 0.6904 0.6835 1\n Fe Fe8 1 0.8968 0.3086 0.3123 1\n O O9 1 0.0289 0.0811 0.8588 1\n O O10 1 0.3367 0.7280 0.9492 1\n O O11 1 0.1268 0.3150 0.5357 1\n O O12 1 0.2329 0.4830 0.2261 1\n O O13 1 0.4710 0.8796 0.6746 1\n O O14 1 0.5413 0.1079 0.3344 1\n O O15 1 0.7811 0.5293 0.7700 1\n O O16 1 0.8707 0.6965 0.4561 1\n O O17 1 0.6771 0.2762 0.0539 1\n O O18 1 0.9310 0.8956 0.1290 1\n", + "output": "data_image0\n_chemical_formula_structural Li3V3Fe2O10\n_chemical_formula_sum \"Li3 V3 Fe2 O10\"\n_cell_length_a 5.1537\n_cell_length_b 5.1994\n_cell_length_c 7.9421\n_cell_angle_alpha 108.9899\n_cell_angle_beta 101.1427\n_cell_angle_gamma 100.8595\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2219 0.9386 0.4275 1.0000\n Li Li2 1.0000 0.4998 0.4817 0.5062 1.0000\n Li Li3 1.0000 0.6124 0.7209 0.2276 1.0000\n V V1 1.0000 0.9984 0.4960 0.9964 1.0000\n V V2 1.0000 0.3034 0.1097 0.1067 1.0000\n V V3 1.0000 0.6856 0.8866 0.8854 1.0000\n Fe Fe1 1.0000 0.0957 0.6904 0.6835 1.0000\n Fe Fe2 1.0000 0.8968 0.3086 0.3123 1.0000\n O O1 1.0000 0.0289 0.0811 0.8588 1.0000\n O O2 1.0000 0.3367 0.7280 0.9492 1.0000\n O O3 1.0000 0.1268 0.3150 0.5357 1.0000\n O O4 1.0000 0.2329 0.4830 0.2261 1.0000\n O O5 1.0000 0.4710 0.8796 0.6746 1.0000\n O O6 1.0000 0.5413 0.1079 0.3344 1.0000\n O O7 1.0000 0.7811 0.5293 0.7700 1.0000\n O O8 1.0000 0.8707 0.6965 0.4561 1.0000\n O O9 1.0000 0.6771 0.2762 0.0539 1.0000\n O O10 1.0000 0.9310 0.8956 0.1290 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5684\n_cell_length_b 7.2172\n_cell_length_c 12.0852\n_cell_angle_alpha 72.8095\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaV3O8\n_chemical_formula_sum 'Na2 V6 O16'\n_cell_volume 297.3357\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.7500 0.1770 0.3223 1\n Na Na1 1 0.2500 0.8230 0.6777 1\n V V2 1 0.2500 0.1149 0.0805 1\n V V3 1 0.2500 0.3154 0.5431 1\n V V4 1 0.2500 0.2663 0.8098 1\n V V5 1 0.7500 0.7337 0.1902 1\n V V6 1 0.7500 0.6846 0.4569 1\n V V7 1 0.7500 0.8851 0.9195 1\n O O8 1 0.7500 0.0432 0.0713 1\n O O9 1 0.2500 0.2116 0.1855 1\n O O10 1 0.2500 0.1888 0.4517 1\n O O11 1 0.2500 0.1484 0.6786 1\n O O12 1 0.7500 0.1817 0.8274 1\n O O13 1 0.7500 0.5146 0.2755 1\n O O14 1 0.7500 0.3996 0.5424 1\n O O15 1 0.7500 0.6899 0.0476 1\n O O16 1 0.2500 0.3101 0.9524 1\n O O17 1 0.2500 0.6004 0.4576 1\n O O18 1 0.2500 0.4854 0.7245 1\n O O19 1 0.2500 0.8183 0.1726 1\n O O20 1 0.7500 0.8516 0.3214 1\n O O21 1 0.7500 0.8112 0.5483 1\n O O22 1 0.7500 0.7884 0.8145 1\n O O23 1 0.2500 0.9568 0.9287 1\n", + "output": "data_image0\n_chemical_formula_structural Na2V6O15\n_chemical_formula_sum \"Na2 V6 O15\"\n_cell_length_a 3.5684\n_cell_length_b 7.2172\n_cell_length_c 12.0852\n_cell_angle_alpha 72.8095\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.7500 0.1770 0.3223 1.0000\n Na Na2 1.0000 0.2500 0.8230 0.6777 1.0000\n V V1 1.0000 0.2500 0.1149 0.0805 1.0000\n V V2 1.0000 0.2500 0.3154 0.5431 1.0000\n V V3 1.0000 0.2500 0.2663 0.8098 1.0000\n V V4 1.0000 0.7500 0.7337 0.1902 1.0000\n V V5 1.0000 0.7500 0.6846 0.4569 1.0000\n V V6 1.0000 0.7500 0.8851 0.9195 1.0000\n O O1 1.0000 0.7500 0.0432 0.0713 1.0000\n O O2 1.0000 0.2500 0.2116 0.1855 1.0000\n O O3 1.0000 0.2500 0.1888 0.4517 1.0000\n O O4 1.0000 0.7500 0.1817 0.8274 1.0000\n O O5 1.0000 0.7500 0.5146 0.2755 1.0000\n O O6 1.0000 0.7500 0.3996 0.5424 1.0000\n O O7 1.0000 0.7500 0.6899 0.0476 1.0000\n O O8 1.0000 0.2500 0.3101 0.9524 1.0000\n O O9 1.0000 0.2500 0.6004 0.4576 1.0000\n O O10 1.0000 0.2500 0.4854 0.7245 1.0000\n O O11 1.0000 0.2500 0.8183 0.1726 1.0000\n O O12 1.0000 0.7500 0.8516 0.3214 1.0000\n O O13 1.0000 0.7500 0.8112 0.5483 1.0000\n O O14 1.0000 0.7500 0.7884 0.8145 1.0000\n O O15 1.0000 0.2500 0.9568 0.9287 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaSb3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7996\n_cell_length_b 5.6843\n_cell_length_c 10.5113\n_cell_angle_alpha 82.6182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSb3O8\n_chemical_formula_sum 'Na2 Sb6 O16'\n_cell_volume 284.3982\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0000 -0.0000 0.0000 1\n Na Na1 1 0.5000 -0.0000 0.5000 1\n Sb Sb2 1 0.5000 0.5000 0.0000 1\n Sb Sb3 1 0.0209 0.2412 0.2499 1\n Sb Sb4 1 0.5209 0.7588 0.2501 1\n Sb Sb5 1 0.0000 0.5000 0.5000 1\n Sb Sb6 1 0.4791 0.2412 0.7499 1\n Sb Sb7 1 0.9791 0.7588 0.7501 1\n O O8 1 0.2078 0.2970 0.0846 1\n O O9 1 0.3504 0.7658 0.0799 1\n O O10 1 0.7227 0.4822 0.1732 1\n O O11 1 0.7943 0.9984 0.1855 1\n O O12 1 0.2943 0.0016 0.3145 1\n O O13 1 0.2227 0.5178 0.3268 1\n O O14 1 0.8504 0.2342 0.4201 1\n O O15 1 0.7078 0.7030 0.4154 1\n O O16 1 0.2922 0.2970 0.5846 1\n O O17 1 0.1496 0.7658 0.5799 1\n O O18 1 0.7773 0.4822 0.6732 1\n O O19 1 0.7057 0.9984 0.6855 1\n O O20 1 0.2057 0.0016 0.8145 1\n O O21 1 0.2773 0.5178 0.8268 1\n O O22 1 0.6496 0.2342 0.9201 1\n O O23 1 0.7922 0.7030 0.9154 1\n", + "output": "data_image0\n_chemical_formula_structural NaSb6O16\n_chemical_formula_sum \"Na1 Sb6 O16\"\n_cell_length_a 4.7996\n_cell_length_b 5.6843\n_cell_length_c 10.5113\n_cell_angle_alpha 82.6182\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0000 0.0000 0.0000 1.0000\n Sb Sb1 1.0000 0.5000 0.5000 0.0000 1.0000\n Sb Sb2 1.0000 0.0209 0.2412 0.2499 1.0000\n Sb Sb3 1.0000 0.5209 0.7588 0.2501 1.0000\n Sb Sb4 1.0000 0.0000 0.5000 0.5000 1.0000\n Sb Sb5 1.0000 0.4791 0.2412 0.7499 1.0000\n Sb Sb6 1.0000 0.9791 0.7588 0.7501 1.0000\n O O1 1.0000 0.2078 0.2970 0.0846 1.0000\n O O2 1.0000 0.3504 0.7658 0.0799 1.0000\n O O3 1.0000 0.7227 0.4822 0.1732 1.0000\n O O4 1.0000 0.7943 0.9984 0.1855 1.0000\n O O5 1.0000 0.2943 0.0016 0.3145 1.0000\n O O6 1.0000 0.2227 0.5178 0.3268 1.0000\n O O7 1.0000 0.8504 0.2342 0.4201 1.0000\n O O8 1.0000 0.7078 0.7030 0.4154 1.0000\n O O9 1.0000 0.2922 0.2970 0.5846 1.0000\n O O10 1.0000 0.1496 0.7658 0.5799 1.0000\n O O11 1.0000 0.7773 0.4822 0.6732 1.0000\n O O12 1.0000 0.7057 0.9984 0.6855 1.0000\n O O13 1.0000 0.2057 0.0016 0.8145 1.0000\n O O14 1.0000 0.2773 0.5178 0.8268 1.0000\n O O15 1.0000 0.6496 0.2342 0.9201 1.0000\n O O16 1.0000 0.7922 0.7030 0.9154 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFeP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2787\n_cell_length_b 6.7080\n_cell_length_c 7.0864\n_cell_angle_alpha 75.4427\n_cell_angle_beta 65.0885\n_cell_angle_gamma 81.0353\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP2O7\n_chemical_formula_sum 'Li2 Fe2 P4 O14'\n_cell_volume 261.5791\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9377 0.3271 0.1860 1\n Li Li1 1 0.0623 0.6729 0.8140 1\n Fe Fe2 1 0.7422 0.1879 0.9011 1\n Fe Fe3 1 0.2578 0.8121 0.0989 1\n P P4 1 0.2257 0.1771 0.7585 1\n P P5 1 0.3649 0.3664 0.3006 1\n P P6 1 0.6351 0.6336 0.6994 1\n P P7 1 0.7743 0.8229 0.2415 1\n O O8 1 0.9459 0.9730 0.2324 1\n O O9 1 0.3853 0.0689 0.8756 1\n O O10 1 0.4023 0.2568 0.5199 1\n O O11 1 0.1870 0.2588 0.2808 1\n O O12 1 0.0633 0.3540 0.8547 1\n O O13 1 0.6204 0.3455 0.1327 1\n O O14 1 0.6990 0.4033 0.6832 1\n O O15 1 0.3010 0.5967 0.3168 1\n O O16 1 0.3796 0.6545 0.8673 1\n O O17 1 0.9367 0.6460 0.1453 1\n O O18 1 0.8130 0.7412 0.7192 1\n O O19 1 0.5977 0.7432 0.4801 1\n O O20 1 0.6147 0.9311 0.1244 1\n O O21 1 0.0541 0.0270 0.7676 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P4O13\n_chemical_formula_sum \"Li2 Fe2 P4 O13\"\n_cell_length_a 6.2787\n_cell_length_b 6.7080\n_cell_length_c 7.0864\n_cell_angle_alpha 75.4427\n_cell_angle_beta 65.0885\n_cell_angle_gamma 81.0353\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9377 0.3271 0.1860 1.0000\n Li Li2 1.0000 0.0623 0.6729 0.8140 1.0000\n Fe Fe1 1.0000 0.7422 0.1879 0.9011 1.0000\n Fe Fe2 1.0000 0.2578 0.8121 0.0989 1.0000\n P P1 1.0000 0.2257 0.1771 0.7585 1.0000\n P P2 1.0000 0.3649 0.3664 0.3006 1.0000\n P P3 1.0000 0.6351 0.6336 0.6994 1.0000\n P P4 1.0000 0.7743 0.8229 0.2415 1.0000\n O O1 1.0000 0.9459 0.9730 0.2324 1.0000\n O O2 1.0000 0.3853 0.0689 0.8756 1.0000\n O O3 1.0000 0.4023 0.2568 0.5199 1.0000\n O O4 1.0000 0.1870 0.2588 0.2808 1.0000\n O O5 1.0000 0.0633 0.3540 0.8547 1.0000\n O O6 1.0000 0.6204 0.3455 0.1327 1.0000\n O O7 1.0000 0.6990 0.4033 0.6832 1.0000\n O O8 1.0000 0.3010 0.5967 0.3168 1.0000\n O O9 1.0000 0.3796 0.6545 0.8673 1.0000\n O O10 1.0000 0.9367 0.6460 0.1453 1.0000\n O O11 1.0000 0.8130 0.7412 0.7192 1.0000\n O O12 1.0000 0.6147 0.9311 0.1244 1.0000\n O O13 1.0000 0.0541 0.0270 0.7676 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiCoNiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7931\n_cell_length_b 5.7931\n_cell_length_c 5.7931\n_cell_angle_alpha 121.8043\n_cell_angle_beta 120.6070\n_cell_angle_gamma 87.9274\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoNiO4\n_chemical_formula_sum 'Li2 Co2 Ni2 O8'\n_cell_volume 134.8513\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Co Co2 1 0.0000 0.0000 0.5000 1\n Co Co3 1 0.0000 0.5000 0.0000 1\n Ni Ni4 1 0.0000 0.0000 0.0000 1\n Ni Ni5 1 0.5000 0.0000 0.5000 1\n O O6 1 0.2269 0.2049 0.4781 1\n O O7 1 0.2178 0.2515 0.9664 1\n O O8 1 0.7731 0.2512 0.9781 1\n O O9 1 0.7851 0.2515 0.5336 1\n O O10 1 0.2149 0.7485 0.4664 1\n O O11 1 0.2269 0.7488 0.0219 1\n O O12 1 0.7822 0.7485 0.0336 1\n O O13 1 0.7731 0.7951 0.5219 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Co2Ni2O7\n_chemical_formula_sum \"Li2 Co2 Ni2 O7\"\n_cell_length_a 5.7931\n_cell_length_b 5.7931\n_cell_length_c 5.7931\n_cell_angle_alpha 121.8043\n_cell_angle_beta 120.6070\n_cell_angle_gamma 87.9274\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li2 1.0000 1.0000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.5000 1.0000\n Co Co2 1.0000 0.0000 0.5000 0.0000 1.0000\n Ni Ni1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ni Ni2 1.0000 0.5000 0.0000 0.5000 1.0000\n O O1 1.0000 0.2269 0.2050 0.4781 1.0000\n O O2 1.0000 0.2178 0.2515 0.9664 1.0000\n O O3 1.0000 0.7731 0.2512 0.9781 1.0000\n O O4 1.0000 0.7851 0.2515 0.5336 1.0000\n O O5 1.0000 0.2269 0.7488 0.0219 1.0000\n O O6 1.0000 0.7822 0.7485 0.0336 1.0000\n O O7 1.0000 0.7731 0.7951 0.5219 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Co(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4830\n_cell_length_b 9.7141\n_cell_length_c 9.5399\n_cell_angle_alpha 89.9970\n_cell_angle_beta 89.9969\n_cell_angle_gamma 86.8834\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Co(SiO3)2\n_chemical_formula_sum 'Li8 Co4 Si8 O24'\n_cell_volume 507.3677\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3534 0.3338 0.3987 1\n Li Li1 1 0.3534 0.3338 0.8987 1\n Li Li2 1 0.6466 0.6662 0.1487 1\n Li Li3 1 0.6466 0.6662 0.6487 1\n Li Li4 1 0.1623 0.4872 0.1490 1\n Li Li5 1 0.1623 0.4872 0.6490 1\n Li Li6 1 0.8377 0.5128 0.3990 1\n Li Li7 1 0.8377 0.5128 0.8990 1\n Co Co8 1 0.2320 0.1476 0.6514 1\n Co Co9 1 0.7680 0.8524 0.9013 1\n Co Co10 1 0.2321 0.1476 0.1514 1\n Co Co11 1 0.7679 0.8524 0.4013 1\n Si Si12 1 0.8756 0.1762 0.3957 1\n Si Si13 1 0.8756 0.1762 0.8957 1\n Si Si14 1 0.1244 0.8239 0.1457 1\n Si Si15 1 0.1244 0.8238 0.6456 1\n Si Si16 1 0.6920 0.3397 0.1470 1\n Si Si17 1 0.6921 0.3397 0.6470 1\n Si Si18 1 0.3080 0.6603 0.3970 1\n Si Si19 1 0.3079 0.6603 0.8970 1\n O O20 1 0.7362 0.0423 0.3587 1\n O O21 1 0.7363 0.0423 0.8586 1\n O O22 1 0.2638 0.9577 0.1086 1\n O O23 1 0.2637 0.9577 0.6086 1\n O O24 1 0.1576 0.1867 0.3494 1\n O O25 1 0.1576 0.1867 0.8494 1\n O O26 1 0.8424 0.8133 0.0994 1\n O O27 1 0.8424 0.8133 0.5994 1\n O O28 1 0.8708 0.2161 0.0688 1\n O O29 1 0.8709 0.2161 0.5688 1\n O O30 1 0.1292 0.7839 0.3188 1\n O O31 1 0.1291 0.7839 0.8187 1\n O O32 1 0.7167 0.3151 0.3217 1\n O O33 1 0.7167 0.3151 0.8217 1\n O O34 1 0.2833 0.6849 0.0717 1\n O O35 1 0.2833 0.6849 0.5717 1\n O O36 1 0.4073 0.3223 0.1041 1\n O O37 1 0.4073 0.3222 0.6041 1\n O O38 1 0.5927 0.6777 0.3541 1\n O O39 1 0.5927 0.6778 0.8541 1\n O O40 1 0.8010 0.4857 0.1078 1\n O O41 1 0.8010 0.4857 0.6078 1\n O O42 1 0.1990 0.5143 0.3578 1\n O O43 1 0.1990 0.5143 0.8578 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Co4Si8O23\n_chemical_formula_sum \"Li8 Co4 Si8 O23\"\n_cell_length_a 5.4830\n_cell_length_b 9.7141\n_cell_length_c 9.5399\n_cell_angle_alpha 89.9970\n_cell_angle_beta 89.9969\n_cell_angle_gamma 86.8834\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3534 0.3338 0.3987 1.0000\n Li Li2 1.0000 0.3534 0.3338 0.8987 1.0000\n Li Li3 1.0000 0.6466 0.6662 0.1487 1.0000\n Li Li4 1.0000 0.6466 0.6662 0.6487 1.0000\n Li Li5 1.0000 0.1623 0.4872 0.1490 1.0000\n Li Li6 1.0000 0.1623 0.4872 0.6490 1.0000\n Li Li7 1.0000 0.8377 0.5128 0.3990 1.0000\n Li Li8 1.0000 0.8377 0.5128 0.8990 1.0000\n Co Co1 1.0000 0.2320 0.1476 0.6514 1.0000\n Co Co2 1.0000 0.7680 0.8524 0.9013 1.0000\n Co Co3 1.0000 0.2321 0.1476 0.1514 1.0000\n Co Co4 1.0000 0.7679 0.8524 0.4013 1.0000\n Si Si1 1.0000 0.8756 0.1762 0.3957 1.0000\n Si Si2 1.0000 0.8756 0.1762 0.8957 1.0000\n Si Si3 1.0000 0.1244 0.8239 0.1457 1.0000\n Si Si4 1.0000 0.1244 0.8238 0.6456 1.0000\n Si Si5 1.0000 0.6920 0.3397 0.1470 1.0000\n Si Si6 1.0000 0.6921 0.3397 0.6470 1.0000\n Si Si7 1.0000 0.3080 0.6603 0.3970 1.0000\n Si Si8 1.0000 0.3079 0.6603 0.8970 1.0000\n O O1 1.0000 0.7362 0.0423 0.3587 1.0000\n O O2 1.0000 0.7363 0.0423 0.8586 1.0000\n O O3 1.0000 0.2638 0.9577 0.1086 1.0000\n O O4 1.0000 0.2637 0.9577 0.6086 1.0000\n O O5 1.0000 0.1576 0.1867 0.3494 1.0000\n O O6 1.0000 0.1576 0.1867 0.8494 1.0000\n O O7 1.0000 0.8424 0.8133 0.0994 1.0000\n O O8 1.0000 0.8424 0.8133 0.5994 1.0000\n O O9 1.0000 0.8709 0.2161 0.5688 1.0000\n O O10 1.0000 0.1292 0.7839 0.3188 1.0000\n O O11 1.0000 0.1291 0.7839 0.8187 1.0000\n O O12 1.0000 0.7167 0.3151 0.3217 1.0000\n O O13 1.0000 0.7167 0.3151 0.8217 1.0000\n O O14 1.0000 0.2833 0.6849 0.0717 1.0000\n O O15 1.0000 0.2833 0.6849 0.5717 1.0000\n O O16 1.0000 0.4073 0.3223 0.1041 1.0000\n O O17 1.0000 0.4073 0.3222 0.6041 1.0000\n O O18 1.0000 0.5927 0.6777 0.3541 1.0000\n O O19 1.0000 0.5927 0.6778 0.8541 1.0000\n O O20 1.0000 0.8010 0.4857 0.1078 1.0000\n O O21 1.0000 0.8010 0.4857 0.6078 1.0000\n O O22 1.0000 0.1990 0.5143 0.3578 1.0000\n O O23 1.0000 0.1990 0.5143 0.8578 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2MnOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9491\n_cell_length_b 8.4603\n_cell_length_c 6.0421\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.6332\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnOF3\n_chemical_formula_sum 'Li8 Mn4 O4 F12'\n_cell_volume 304.0226\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0000 1.0000 0.5000 1\n Li Li1 1 0.5000 0.5000 0.0000 1\n Li Li2 1 0.5000 1.0000 0.5000 1\n Li Li3 1 1.0000 0.5000 0.0000 1\n Li Li4 1 0.7172 0.3762 0.5000 1\n Li Li5 1 0.2172 0.8762 0.0000 1\n Li Li6 1 0.7827 0.1238 0.0000 1\n Li Li7 1 0.2827 0.6238 0.5000 1\n Mn Mn8 1 0.7504 0.7500 0.7497 1\n Mn Mn9 1 0.7499 0.7499 0.2501 1\n Mn Mn10 1 0.2505 0.2499 0.2501 1\n Mn Mn11 1 0.2495 0.2501 0.7498 1\n O O12 1 0.0567 0.2546 0.0000 1\n O O13 1 0.5566 0.7546 0.5000 1\n O O14 1 0.4433 0.2454 0.5000 1\n O O15 1 0.9433 0.7454 0.0000 1\n F F16 1 0.5131 0.2587 0.0000 1\n F F17 1 0.0131 0.7587 0.5000 1\n F F18 1 0.9869 0.2414 0.5000 1\n F F19 1 0.4869 0.7414 0.0000 1\n F F20 1 0.2539 0.4859 0.7620 1\n F F21 1 0.7539 0.9858 0.2620 1\n F F22 1 0.2539 0.4859 0.2381 1\n F F23 1 0.7539 0.9859 0.7380 1\n F F24 1 0.2461 0.0141 0.2620 1\n F F25 1 0.7461 0.5142 0.7620 1\n F F26 1 0.2461 0.0142 0.7381 1\n F F27 1 0.7461 0.5142 0.2381 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn3O4F12\n_chemical_formula_sum \"Li8 Mn3 O4 F12\"\n_cell_length_a 5.9491\n_cell_length_b 8.4603\n_cell_length_c 6.0421\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 88.6332\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 1.0000 1.0000 0.5000 1.0000\n Li Li2 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li3 1.0000 0.5000 1.0000 0.5000 1.0000\n Li Li4 1.0000 1.0000 0.5000 0.0000 1.0000\n Li Li5 1.0000 0.7172 0.3762 0.5000 1.0000\n Li Li6 1.0000 0.2172 0.8762 0.0000 1.0000\n Li Li7 1.0000 0.7827 0.1238 0.0000 1.0000\n Li Li8 1.0000 0.2827 0.6238 0.5000 1.0000\n Mn Mn1 1.0000 0.7504 0.7500 0.7497 1.0000\n Mn Mn2 1.0000 0.7499 0.7499 0.2501 1.0000\n Mn Mn3 1.0000 0.2505 0.2499 0.2501 1.0000\n O O1 1.0000 0.0567 0.2546 0.0000 1.0000\n O O2 1.0000 0.5566 0.7546 0.5000 1.0000\n O O3 1.0000 0.4433 0.2454 0.5000 1.0000\n O O4 1.0000 0.9433 0.7454 1e-05 1.0000\n F F1 1.0000 0.5131 0.2587 9e-06 1.0000\n F F2 1.0000 0.0131 0.7587 0.5000 1.0000\n F F3 1.0000 0.9869 0.2413 0.5000 1.0000\n F F4 1.0000 0.4869 0.7414 8e-06 1.0000\n F F5 1.0000 0.2539 0.4859 0.7620 1.0000\n F F6 1.0000 0.7539 0.9858 0.2620 1.0000\n F F7 1.0000 0.2539 0.4859 0.2381 1.0000\n F F8 1.0000 0.7539 0.9859 0.7380 1.0000\n F F9 1.0000 0.2461 0.0141 0.2620 1.0000\n F F10 1.0000 0.7461 0.5142 0.7620 1.0000\n F F11 1.0000 0.2461 0.0142 0.7381 1.0000\n F F12 1.0000 0.7461 0.5142 0.2381 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Bi2OF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0656\n_cell_length_b 7.0656\n_cell_length_c 5.6258\n_cell_angle_alpha 76.9241\n_cell_angle_beta 76.9241\n_cell_angle_gamma 47.8614\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2OF4\n_chemical_formula_sum 'Bi4 O2 F8'\n_cell_volume 201.7792\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.1118 0.6772 0.5885 1\n Bi Bi1 1 0.6772 0.1118 0.0885 1\n Bi Bi2 1 0.3228 0.8882 0.9115 1\n Bi Bi3 1 0.8882 0.3228 0.4115 1\n O O4 1 0.9680 0.0320 0.7500 1\n O O5 1 0.0320 0.9680 0.2500 1\n F F6 1 0.2938 0.5529 0.9612 1\n F F7 1 0.5529 0.2938 0.4612 1\n F F8 1 0.7344 0.8357 0.8432 1\n F F9 1 0.8357 0.7344 0.3432 1\n F F10 1 0.1643 0.2656 0.6568 1\n F F11 1 0.2656 0.1643 0.1568 1\n F F12 1 0.4471 0.7062 0.5388 1\n F F13 1 0.7062 0.4471 0.0388 1\n", + "output": "data_image0\n_chemical_formula_structural Bi4O2F7\n_chemical_formula_sum \"Bi4 O2 F7\"\n_cell_length_a 7.0656\n_cell_length_b 7.0656\n_cell_length_c 5.6258\n_cell_angle_alpha 76.9241\n_cell_angle_beta 76.9241\n_cell_angle_gamma 47.8614\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.1118 0.6772 0.5885 1.0000\n Bi Bi2 1.0000 0.6772 0.1118 0.0885 1.0000\n Bi Bi3 1.0000 0.3228 0.8882 0.9115 1.0000\n Bi Bi4 1.0000 0.8882 0.3228 0.4115 1.0000\n O O1 1.0000 0.9680 0.0320 0.7500 1.0000\n O O2 1.0000 0.0320 0.9680 0.2500 1.0000\n F F1 1.0000 0.2938 0.5529 0.9612 1.0000\n F F2 1.0000 0.5529 0.2938 0.4612 1.0000\n F F3 1.0000 0.7344 0.8357 0.8432 1.0000\n F F4 1.0000 0.1643 0.2656 0.6568 1.0000\n F F5 1.0000 0.2656 0.1643 0.1568 1.0000\n F F6 1.0000 0.4471 0.7062 0.5388 1.0000\n F F7 1.0000 0.7062 0.4471 0.0388 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3Mn3O3F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8400\n_cell_length_b 10.5328\n_cell_length_c 6.2452\n_cell_angle_alpha 104.3186\n_cell_angle_beta 62.1257\n_cell_angle_gamma 106.0938\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Mn3O3F5\n_chemical_formula_sum 'Li6 Mn6 O6 F10'\n_cell_volume 323.1268\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1787 0.5691 0.2121 1\n Li Li1 1 0.6783 0.0691 0.7121 1\n Li Li2 1 0.8766 0.6135 0.8602 1\n Li Li3 1 0.3767 0.1135 0.3602 1\n Li Li4 1 0.0138 0.0181 0.9906 1\n Li Li5 1 0.5137 0.5181 0.4906 1\n Mn Mn6 1 0.9367 0.3110 0.4377 1\n Mn Mn7 1 0.9239 0.3079 0.9432 1\n Mn Mn8 1 0.4238 0.8078 0.4432 1\n Mn Mn9 1 0.4366 0.8110 0.9377 1\n Mn Mn10 1 0.4409 0.3078 0.9432 1\n Mn Mn11 1 0.9408 0.8079 0.4432 1\n O O12 1 0.0752 0.2158 0.0662 1\n O O13 1 0.5744 0.7158 0.5662 1\n O O14 1 0.7971 0.4069 0.8121 1\n O O15 1 0.2978 0.9069 0.3121 1\n O O16 1 0.5799 0.1991 0.0389 1\n O O17 1 0.0803 0.6991 0.5389 1\n F F18 1 0.2979 0.4242 0.8285 1\n F F19 1 0.7977 0.9242 0.3285 1\n F F20 1 0.5530 0.6804 0.0685 1\n F F21 1 0.0526 0.1809 0.5691 1\n F F22 1 0.0592 0.6809 0.0691 1\n F F23 1 0.5589 0.1804 0.5684 1\n F F24 1 0.8292 0.4449 0.3021 1\n F F25 1 0.3289 0.9454 0.8027 1\n F F26 1 0.3138 0.4454 0.3027 1\n F F27 1 0.8135 0.9448 0.8021 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn5O6F10\n_chemical_formula_sum \"Li6 Mn5 O6 F10\"\n_cell_length_a 5.8400\n_cell_length_b 10.5328\n_cell_length_c 6.2452\n_cell_angle_alpha 104.3186\n_cell_angle_beta 62.1257\n_cell_angle_gamma 106.0938\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1787 0.5691 0.2121 1.0000\n Li Li2 1.0000 0.6783 0.0691 0.7121 1.0000\n Li Li3 1.0000 0.8766 0.6135 0.8602 1.0000\n Li Li4 1.0000 0.3767 0.1135 0.3602 1.0000\n Li Li5 1.0000 0.0138 0.0181 0.9906 1.0000\n Li Li6 1.0000 0.5137 0.5181 0.4906 1.0000\n Mn Mn1 1.0000 0.9367 0.3110 0.4377 1.0000\n Mn Mn2 1.0000 0.9239 0.3079 0.9432 1.0000\n Mn Mn3 1.0000 0.4238 0.8078 0.4432 1.0000\n Mn Mn4 1.0000 0.4409 0.3078 0.9432 1.0000\n Mn Mn5 1.0000 0.9408 0.8079 0.4432 1.0000\n O O1 1.0000 0.0752 0.2158 0.0662 1.0000\n O O2 1.0000 0.5744 0.7158 0.5662 1.0000\n O O3 1.0000 0.7971 0.4069 0.8121 1.0000\n O O4 1.0000 0.2978 0.9069 0.3121 1.0000\n O O5 1.0000 0.5799 0.1991 0.0389 1.0000\n O O6 1.0000 0.0803 0.6991 0.5389 1.0000\n F F1 1.0000 0.2979 0.4242 0.8285 1.0000\n F F2 1.0000 0.7977 0.9242 0.3285 1.0000\n F F3 1.0000 0.5530 0.6804 0.0685 1.0000\n F F4 1.0000 0.0526 0.1809 0.5691 1.0000\n F F5 1.0000 0.0592 0.6809 0.0691 1.0000\n F F6 1.0000 0.5589 0.1804 0.5684 1.0000\n F F7 1.0000 0.8292 0.4449 0.3021 1.0000\n F F8 1.0000 0.3289 0.9454 0.8027 1.0000\n F F9 1.0000 0.3138 0.4454 0.3027 1.0000\n F F10 1.0000 0.8135 0.9448 0.8021 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMn2O2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7960\n_cell_length_b 5.2779\n_cell_length_c 10.5756\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 68.9249\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn2O2F3\n_chemical_formula_sum 'Li2 Mn4 O4 F6'\n_cell_volume 197.7078\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8311 0.3380 0.2500 1\n Li Li1 1 0.1689 0.6620 0.7500 1\n Mn Mn2 1 0.8440 0.3120 0.9419 1\n Mn Mn3 1 0.1560 0.6880 0.4419 1\n Mn Mn4 1 0.8440 0.3120 0.5581 1\n Mn Mn5 1 0.1560 0.6880 0.0581 1\n O O6 1 0.6916 0.6169 0.4430 1\n O O7 1 0.6916 0.6170 0.0570 1\n O O8 1 0.3084 0.3830 0.5570 1\n O O9 1 0.3084 0.3831 0.9431 1\n F F10 1 0.7506 0.4987 0.7500 1\n F F11 1 0.2494 0.5013 0.2500 1\n F F12 1 0.9719 0.0562 0.1203 1\n F F13 1 0.9719 0.0561 0.3797 1\n F F14 1 0.0281 0.9438 0.6203 1\n F F15 1 0.0281 0.9439 0.8797 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn3O4F6\n_chemical_formula_sum \"Li2 Mn3 O4 F6\"\n_cell_length_a 3.7960\n_cell_length_b 5.2779\n_cell_length_c 10.5756\n_cell_angle_alpha 89.9999\n_cell_angle_beta 90.0000\n_cell_angle_gamma 68.9249\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8311 0.3380 0.2500 1.0000\n Li Li2 1.0000 0.1689 0.6620 0.7500 1.0000\n Mn Mn1 1.0000 0.1560 0.6880 0.4419 1.0000\n Mn Mn2 1.0000 0.8440 0.3120 0.5581 1.0000\n Mn Mn3 1.0000 0.1560 0.6880 0.0581 1.0000\n O O1 1.0000 0.6916 0.6169 0.4431 1.0000\n O O2 1.0000 0.6916 0.6170 0.0570 1.0000\n O O3 1.0000 0.3084 0.3830 0.5570 1.0000\n O O4 1.0000 0.3084 0.3831 0.9431 1.0000\n F F1 1.0000 0.7506 0.4987 0.7500 1.0000\n F F2 1.0000 0.2494 0.5013 0.2500 1.0000\n F F3 1.0000 0.9719 0.0562 0.1203 1.0000\n F F4 1.0000 0.9719 0.0561 0.3797 1.0000\n F F5 1.0000 0.0281 0.9438 0.6203 1.0000\n F F6 1.0000 0.0281 0.9439 0.8797 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3Ni5OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1035\n_cell_length_b 5.4925\n_cell_length_c 9.1433\n_cell_angle_alpha 85.7004\n_cell_angle_beta 72.8002\n_cell_angle_gamma 116.9306\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Ni5OF11\n_chemical_formula_sum 'Li3 Ni5 O1 F11'\n_cell_volume 211.6154\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0195 0.5330 0.5005 1\n Li Li1 1 0.5037 0.2652 0.2586 1\n Li Li2 1 0.5280 0.7933 0.7674 1\n Ni Ni3 1 0.3088 0.7478 0.1491 1\n Ni Ni4 1 0.9828 0.9918 0.9967 1\n Ni Ni5 1 0.3133 0.2764 0.6477 1\n Ni Ni6 1 0.8100 0.0144 0.4072 1\n Ni Ni7 1 0.7783 0.5105 0.9035 1\n O O8 1 0.6027 0.7557 0.9572 1\n F F9 1 0.0875 0.8424 0.3488 1\n F F10 1 0.2040 0.3994 0.2992 1\n F F11 1 0.2158 0.9168 0.7894 1\n F F12 1 0.3872 0.1479 0.0434 1\n F F13 1 0.4096 0.6578 0.5390 1\n F F14 1 0.0815 0.3501 0.8518 1\n F F15 1 0.9039 0.5893 0.1047 1\n F F16 1 0.5855 0.2417 0.4522 1\n F F17 1 0.7104 0.0040 0.2068 1\n F F18 1 0.7044 0.4922 0.6989 1\n F F19 1 0.9131 0.0949 0.6026 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Ni5OF11\n_chemical_formula_sum \"Li2 Ni5 O1 F11\"\n_cell_length_a 5.1035\n_cell_length_b 5.4925\n_cell_length_c 9.1433\n_cell_angle_alpha 85.7004\n_cell_angle_beta 72.8002\n_cell_angle_gamma 116.9306\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0195 0.5330 0.5005 1.0000\n Li Li2 1.0000 0.5037 0.2652 0.2586 1.0000\n Ni Ni1 1.0000 0.3088 0.7478 0.1491 1.0000\n Ni Ni2 1.0000 0.9828 0.9918 0.9967 1.0000\n Ni Ni3 1.0000 0.3133 0.2764 0.6477 1.0000\n Ni Ni4 1.0000 0.8100 0.0144 0.4072 1.0000\n Ni Ni5 1.0000 0.7783 0.5105 0.9035 1.0000\n O O1 1.0000 0.6027 0.7557 0.9572 1.0000\n F F1 1.0000 0.0875 0.8424 0.3488 1.0000\n F F2 1.0000 0.2040 0.3994 0.2992 1.0000\n F F3 1.0000 0.2158 0.9168 0.7894 1.0000\n F F4 1.0000 0.3872 0.1479 0.0434 1.0000\n F F5 1.0000 0.4096 0.6578 0.5390 1.0000\n F F6 1.0000 0.0815 0.3501 0.8518 1.0000\n F F7 1.0000 0.9039 0.5893 0.1047 1.0000\n F F8 1.0000 0.5855 0.2417 0.4522 1.0000\n F F9 1.0000 0.7104 0.0040 0.2068 1.0000\n F F10 1.0000 0.7044 0.4922 0.6989 1.0000\n F F11 1.0000 0.9131 0.0949 0.6026 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CoAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9569\n_cell_length_b 5.9568\n_cell_length_c 5.9565\n_cell_angle_alpha 49.6068\n_cell_angle_beta 49.6042\n_cell_angle_gamma 49.6036\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAgO3\n_chemical_formula_sum 'Co2 Ag2 O6'\n_cell_volume 112.7199\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.1631 0.1631 0.1631 1\n Co Co1 1 0.8369 0.8369 0.8369 1\n Ag Ag2 1 0.3623 0.3623 0.3623 1\n Ag Ag3 1 0.6377 0.6377 0.6377 1\n O O4 1 0.0392 0.8179 0.4409 1\n O O5 1 0.5592 0.9608 0.1821 1\n O O6 1 0.1821 0.5592 0.9607 1\n O O7 1 0.8179 0.4408 0.0393 1\n O O8 1 0.4408 0.0392 0.8179 1\n O O9 1 0.9608 0.1821 0.5591 1\n", + "output": "data_image0\n_chemical_formula_structural Co2Ag2O5\n_chemical_formula_sum \"Co2 Ag2 O5\"\n_cell_length_a 5.9569\n_cell_length_b 5.9568\n_cell_length_c 5.9565\n_cell_angle_alpha 49.6068\n_cell_angle_beta 49.6042\n_cell_angle_gamma 49.6036\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.1631 0.1631 0.1631 1.0000\n Co Co2 1.0000 0.8369 0.8369 0.8369 1.0000\n Ag Ag1 1.0000 0.3623 0.3623 0.3623 1.0000\n Ag Ag2 1.0000 0.6377 0.6377 0.6377 1.0000\n O O1 1.0000 0.5592 0.9608 0.1821 1.0000\n O O2 1.0000 0.1821 0.5592 0.9607 1.0000\n O O3 1.0000 0.8179 0.4408 0.0393 1.0000\n O O4 1.0000 0.4408 0.0392 0.8179 1.0000\n O O5 1.0000 0.9608 0.1821 0.5591 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn2OF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1051\n_cell_length_b 10.4738\n_cell_length_c 6.1545\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0003\n_cell_angle_gamma 89.9817\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2OF3\n_chemical_formula_sum 'Mn8 O4 F12'\n_cell_volume 329.0807\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.4999 0.5000 0.9999 1\n Mn Mn1 1 0.5000 0.5000 0.5000 1\n Mn Mn2 1 0.4826 0.2348 0.7500 1\n Mn Mn3 1 0.5175 0.7652 0.2500 1\n Mn Mn4 1 1.0000 0.0000 0.0000 1\n Mn Mn5 1 0.0001 1.0000 0.5000 1\n Mn Mn6 1 0.9828 0.2652 0.2500 1\n Mn Mn7 1 0.0172 0.7348 0.7500 1\n O O8 1 0.8436 0.0747 0.2500 1\n O O9 1 0.3435 0.4253 0.7500 1\n O O10 1 0.6564 0.5747 0.2500 1\n O O11 1 0.1565 0.9253 0.7500 1\n F F12 1 0.7572 0.0877 0.7500 1\n F F13 1 0.2576 0.4121 0.2500 1\n F F14 1 0.7424 0.5879 0.7500 1\n F F15 1 0.2428 0.9123 0.2500 1\n F F16 1 0.2202 0.1613 0.9905 1\n F F17 1 0.2202 0.1614 0.5096 1\n F F18 1 0.7199 0.3385 0.4903 1\n F F19 1 0.7199 0.3385 0.0097 1\n F F20 1 0.2801 0.6615 0.9903 1\n F F21 1 0.2801 0.6615 0.5097 1\n F F22 1 0.7798 0.8387 0.4904 1\n F F23 1 0.7798 0.8387 0.0096 1\n", + "output": "data_image0\n_chemical_formula_structural Mn8O4F11\n_chemical_formula_sum \"Mn8 O4 F11\"\n_cell_length_a 5.1051\n_cell_length_b 10.4738\n_cell_length_c 6.1545\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0003\n_cell_angle_gamma 89.9817\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.4999 0.5000 0.9999 1.0000\n Mn Mn2 1.0000 0.5000 0.5000 0.5000 1.0000\n Mn Mn3 1.0000 0.4826 0.2348 0.7500 1.0000\n Mn Mn4 1.0000 0.5175 0.7652 0.2500 1.0000\n Mn Mn5 1.0000 1.0000 0.0000 0.0000 1.0000\n Mn Mn6 1.0000 0.0001 1.0000 0.5000 1.0000\n Mn Mn7 1.0000 0.9828 0.2652 0.2500 1.0000\n Mn Mn8 1.0000 0.0172 0.7348 0.7500 1.0000\n O O1 1.0000 0.8436 0.0747 0.2500 1.0000\n O O2 1.0000 0.3435 0.4253 0.7500 1.0000\n O O3 1.0000 0.6564 0.5747 0.2500 1.0000\n O O4 1.0000 0.1565 0.9253 0.7500 1.0000\n F F1 1.0000 0.7572 0.0877 0.7500 1.0000\n F F2 1.0000 0.7424 0.5879 0.7500 1.0000\n F F3 1.0000 0.2428 0.9123 0.2500 1.0000\n F F4 1.0000 0.2202 0.1613 0.9905 1.0000\n F F5 1.0000 0.2202 0.1614 0.5096 1.0000\n F F6 1.0000 0.7199 0.3385 0.4903 1.0000\n F F7 1.0000 0.7199 0.3385 0.0097 1.0000\n F F8 1.0000 0.2801 0.6615 0.9903 1.0000\n F F9 1.0000 0.2801 0.6615 0.5097 1.0000\n F F10 1.0000 0.7798 0.8387 0.4904 1.0000\n F F11 1.0000 0.7798 0.8387 0.0096 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MnV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7683\n_cell_length_b 6.7683\n_cell_length_c 5.8250\n_cell_angle_alpha 74.5216\n_cell_angle_beta 105.4784\n_cell_angle_gamma 96.0641\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn2 V4 O12'\n_cell_volume 247.6712\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0863 0.0863 0.7500 1\n Mn Mn1 1 0.9137 0.9137 0.2500 1\n V V2 1 0.2084 0.6110 0.7545 1\n V V3 1 0.3890 0.7916 0.2545 1\n V V4 1 0.6110 0.2084 0.7455 1\n V V5 1 0.7916 0.3890 0.2455 1\n O O6 1 0.0401 0.8054 0.6378 1\n O O7 1 0.0873 0.3818 0.7761 1\n O O8 1 0.1946 0.9599 0.1378 1\n O O9 1 0.3687 0.6457 0.5498 1\n O O10 1 0.3818 0.0873 0.7239 1\n O O11 1 0.3543 0.6313 0.0498 1\n O O12 1 0.6457 0.3687 0.9502 1\n O O13 1 0.6182 0.9127 0.2761 1\n O O14 1 0.6313 0.3543 0.4502 1\n O O15 1 0.8054 0.0401 0.8622 1\n O O16 1 0.9127 0.6182 0.2239 1\n O O17 1 0.9599 0.1946 0.3622 1\n", + "output": "data_image0\n_chemical_formula_structural Mn2V4O11\n_chemical_formula_sum \"Mn2 V4 O11\"\n_cell_length_a 6.7683\n_cell_length_b 6.7683\n_cell_length_c 5.8250\n_cell_angle_alpha 74.5216\n_cell_angle_beta 105.4784\n_cell_angle_gamma 96.0641\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0863 0.0863 0.7500 1.0000\n Mn Mn2 1.0000 0.9137 0.9137 0.2500 1.0000\n V V1 1.0000 0.2084 0.6110 0.7545 1.0000\n V V2 1.0000 0.3890 0.7916 0.2545 1.0000\n V V3 1.0000 0.6110 0.2084 0.7455 1.0000\n V V4 1.0000 0.7916 0.3890 0.2455 1.0000\n O O1 1.0000 0.0401 0.8054 0.6378 1.0000\n O O2 1.0000 0.0873 0.3818 0.7761 1.0000\n O O3 1.0000 0.1946 0.9599 0.1378 1.0000\n O O4 1.0000 0.3687 0.6457 0.5498 1.0000\n O O5 1.0000 0.3818 0.0873 0.7239 1.0000\n O O6 1.0000 0.3543 0.6313 0.0498 1.0000\n O O7 1.0000 0.6457 0.3687 0.9502 1.0000\n O O8 1.0000 0.6182 0.9127 0.2761 1.0000\n O O9 1.0000 0.6313 0.3543 0.4502 1.0000\n O O10 1.0000 0.8054 0.0401 0.8622 1.0000\n O O11 1.0000 0.9127 0.6182 0.2239 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4445\n_cell_length_b 5.4445\n_cell_length_c 3.9426\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li2 Ta2 O6'\n_cell_volume 116.8698\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.0000 0.5000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Ta Ta2 1 0.0000 0.0000 0.0000 1\n Ta Ta3 1 0.5000 0.5000 0.0000 1\n O O4 1 0.0000 0.0000 0.5000 1\n O O5 1 0.6839 0.1839 0.0000 1\n O O6 1 0.1839 0.3161 0.0000 1\n O O7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.8161 0.6839 0.0000 1\n O O9 1 0.3161 0.8161 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Ta2O5\n_chemical_formula_sum \"Li2 Ta2 O5\"\n_cell_length_a 5.4445\n_cell_length_b 5.4445\n_cell_length_c 3.9426\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.0000 0.5000 1.0000\n Li Li2 1.0000 0.0000 0.5000 0.5000 1.0000\n Ta Ta1 1.0000 0.0000 0.0000 0.0000 1.0000\n Ta Ta2 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O2 1.0000 0.1839 0.3161 0.0000 1.0000\n O O3 1.0000 0.5000 0.5000 0.5000 1.0000\n O O4 1.0000 0.8161 0.6839 0.0000 1.0000\n O O5 1.0000 0.3161 0.8161 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CrNi3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7619\n_cell_length_b 4.7772\n_cell_length_c 9.9248\n_cell_angle_alpha 89.9047\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi3(PO4)4\n_chemical_formula_sum 'Cr1 Ni3 P4 O16'\n_cell_volume 273.1912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5000 0.9690 0.7286 1\n Ni Ni1 1 0.0000 0.0392 0.2730 1\n Ni Ni2 1 0.0000 0.4576 0.7724 1\n Ni Ni3 1 0.5000 0.5413 0.2289 1\n P P4 1 0.5000 0.0923 0.4046 1\n P P5 1 0.5000 0.4009 0.9070 1\n P P6 1 0.0000 0.5914 0.0962 1\n P P7 1 0.0000 0.9178 0.5912 1\n O O8 1 0.5000 0.1664 0.5562 1\n O O9 1 0.2919 0.2404 0.3323 1\n O O10 1 0.7081 0.2404 0.3323 1\n O O11 1 0.0000 0.2341 0.6050 1\n O O12 1 0.0000 0.2721 0.1088 1\n O O13 1 0.2962 0.2464 0.8297 1\n O O14 1 0.7038 0.2464 0.8297 1\n O O15 1 0.5000 0.3329 0.0561 1\n O O16 1 0.0000 0.6624 0.9460 1\n O O17 1 0.7929 0.7405 0.1700 1\n O O18 1 0.2071 0.7405 0.1700 1\n O O19 1 0.5000 0.7175 0.8841 1\n O O20 1 0.5000 0.7738 0.3939 1\n O O21 1 0.7895 0.7764 0.6697 1\n O O22 1 0.2105 0.7764 0.6697 1\n O O23 1 0.0000 0.8237 0.4447 1\n", + "output": "data_image0\n_chemical_formula_structural CrNi3P4O15\n_chemical_formula_sum \"Cr1 Ni3 P4 O15\"\n_cell_length_a 5.7619\n_cell_length_b 4.7772\n_cell_length_c 9.9248\n_cell_angle_alpha 89.9047\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.5000 0.9690 0.7286 1.0000\n Ni Ni1 1.0000 0.0000 0.0392 0.2730 1.0000\n Ni Ni2 1.0000 0.0000 0.4576 0.7724 1.0000\n Ni Ni3 1.0000 0.5000 0.5413 0.2289 1.0000\n P P1 1.0000 0.5000 0.0923 0.4046 1.0000\n P P2 1.0000 0.5000 0.4009 0.9070 1.0000\n P P3 1.0000 0.0000 0.5914 0.0962 1.0000\n P P4 1.0000 0.0000 0.9178 0.5912 1.0000\n O O1 1.0000 0.5000 0.1664 0.5562 1.0000\n O O2 1.0000 0.2919 0.2404 0.3323 1.0000\n O O3 1.0000 0.7081 0.2404 0.3323 1.0000\n O O4 1.0000 0.0000 0.2341 0.6050 1.0000\n O O5 1.0000 0.0000 0.2721 0.1088 1.0000\n O O6 1.0000 0.2962 0.2464 0.8297 1.0000\n O O7 1.0000 0.7038 0.2464 0.8297 1.0000\n O O8 1.0000 0.5000 0.3329 0.0561 1.0000\n O O9 1.0000 0.0000 0.6624 0.9460 1.0000\n O O10 1.0000 0.7929 0.7405 0.1700 1.0000\n O O11 1.0000 0.2071 0.7405 0.1700 1.0000\n O O12 1.0000 0.5000 0.7175 0.8841 1.0000\n O O13 1.0000 0.5000 0.7738 0.3939 1.0000\n O O14 1.0000 0.7895 0.7764 0.6697 1.0000\n O O15 1.0000 0.2105 0.7764 0.6697 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2SnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5405\n_cell_length_b 5.5248\n_cell_length_c 10.9914\n_cell_angle_alpha 85.3895\n_cell_angle_beta 155.3264\n_cell_angle_gamma 106.2228\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SnO3\n_chemical_formula_sum 'Na4 Sn2 O6'\n_cell_volume 143.5131\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5000 0.4995 0.0008 1\n Na Na1 1 0.1845 0.1845 0.3425 1\n Na Na2 1 0.8185 0.8159 0.6599 1\n Na Na3 1 0.0016 0.5001 0.0015 1\n Sn Sn4 1 0.3362 0.8345 0.6685 1\n Sn Sn5 1 0.6670 0.1653 0.3340 1\n O O6 1 0.3346 0.1327 0.7745 1\n O O7 1 0.6685 0.8670 0.2279 1\n O O8 1 0.1977 0.4997 0.4922 1\n O O9 1 0.0689 0.8673 0.1417 1\n O O10 1 0.9342 0.1327 0.8607 1\n O O11 1 0.8055 0.5001 0.5103 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Sn2O5\n_chemical_formula_sum \"Na4 Sn2 O5\"\n_cell_length_a 6.5405\n_cell_length_b 5.5248\n_cell_length_c 10.9914\n_cell_angle_alpha 85.3895\n_cell_angle_beta 155.3264\n_cell_angle_gamma 106.2228\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.5000 0.4995 0.0008 1.0000\n Na Na2 1.0000 0.1845 0.1845 0.3425 1.0000\n Na Na3 1.0000 0.8185 0.8159 0.6599 1.0000\n Na Na4 1.0000 0.0016 0.5001 0.0015 1.0000\n Sn Sn1 1.0000 0.3362 0.8345 0.6685 1.0000\n Sn Sn2 1.0000 0.6670 0.1653 0.3340 1.0000\n O O1 1.0000 0.6685 0.8670 0.2279 1.0000\n O O2 1.0000 0.1977 0.4997 0.4922 1.0000\n O O3 1.0000 0.0689 0.8673 0.1417 1.0000\n O O4 1.0000 0.9342 0.1327 0.8607 1.0000\n O O5 1.0000 0.8055 0.5001 0.5103 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La2S2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0809\n_cell_length_b 7.1369\n_cell_length_c 15.9668\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2S2O\n_chemical_formula_sum 'La8 S8 O4'\n_cell_volume 465.0315\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.7500 0.2086 0.0387 1\n La La1 1 0.7500 0.7592 0.1730 1\n La La2 1 0.2500 0.2592 0.3270 1\n La La3 1 0.2500 0.7086 0.4613 1\n La La4 1 0.7500 0.2914 0.5387 1\n La La5 1 0.7500 0.7408 0.6730 1\n La La6 1 0.2500 0.2408 0.8270 1\n La La7 1 0.2500 0.7914 0.9613 1\n S S8 1 0.2500 0.5142 0.1066 1\n S S9 1 0.2500 0.0421 0.1737 1\n S S10 1 0.7500 0.5421 0.3263 1\n S S11 1 0.7500 0.0142 0.3934 1\n S S12 1 0.2500 0.9858 0.6066 1\n S S13 1 0.2500 0.4579 0.6737 1\n S S14 1 0.7500 0.9579 0.8263 1\n S S15 1 0.7500 0.4858 0.8934 1\n O O16 1 0.7500 0.8666 0.0331 1\n O O17 1 0.2500 0.3666 0.4669 1\n O O18 1 0.7500 0.6334 0.5331 1\n O O19 1 0.2500 0.1334 0.9669 1\n", + "output": "data_image0\n_chemical_formula_structural La8S8O3\n_chemical_formula_sum \"La8 S8 O3\"\n_cell_length_a 4.0809\n_cell_length_b 7.1369\n_cell_length_c 15.9668\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.7500 0.2086 0.0387 1.0000\n La La2 1.0000 0.7500 0.7592 0.1730 1.0000\n La La3 1.0000 0.2500 0.2592 0.3270 1.0000\n La La4 1.0000 0.2500 0.7086 0.4613 1.0000\n La La5 1.0000 0.7500 0.2914 0.5387 1.0000\n La La6 1.0000 0.7500 0.7408 0.6730 1.0000\n La La7 1.0000 0.2500 0.2408 0.8270 1.0000\n La La8 1.0000 0.2500 0.7914 0.9613 1.0000\n S S1 1.0000 0.2500 0.5142 0.1066 1.0000\n S S2 1.0000 0.2500 0.0421 0.1737 1.0000\n S S3 1.0000 0.7500 0.5421 0.3263 1.0000\n S S4 1.0000 0.7500 0.0142 0.3934 1.0000\n S S5 1.0000 0.2500 0.9858 0.6066 1.0000\n S S6 1.0000 0.2500 0.4579 0.6737 1.0000\n S S7 1.0000 0.7500 0.9579 0.8263 1.0000\n S S8 1.0000 0.7500 0.4858 0.8934 1.0000\n O O1 1.0000 0.2500 0.3666 0.4669 1.0000\n O O2 1.0000 0.7500 0.6334 0.5331 1.0000\n O O3 1.0000 0.2500 0.1334 0.9669 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MnSb3(PO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7025\n_cell_length_b 4.9901\n_cell_length_c 10.2967\n_cell_angle_alpha 88.6927\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSb3(PO4)4\n_chemical_formula_sum 'Mn1 Sb3 P4 O16'\n_cell_volume 344.2987\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5000 0.9306 0.7205 1\n Sb Sb1 1 0.0000 0.0611 0.2818 1\n Sb Sb2 1 0.0000 0.4443 0.7863 1\n Sb Sb3 1 0.5000 0.5450 0.2162 1\n P P4 1 0.5000 0.1008 0.4095 1\n P P5 1 0.5000 0.3836 0.8958 1\n P P6 1 0.0000 0.6338 0.0906 1\n P P7 1 0.0000 0.8846 0.6042 1\n O O8 1 0.5000 0.1613 0.5529 1\n O O9 1 0.3221 0.2473 0.3325 1\n O O10 1 0.6779 0.2473 0.3325 1\n O O11 1 0.0000 0.1929 0.6159 1\n O O12 1 0.0000 0.3282 0.0987 1\n O O13 1 0.3172 0.2535 0.8223 1\n O O14 1 0.6828 0.2535 0.8223 1\n O O15 1 0.5000 0.2931 0.0408 1\n O O16 1 0.0000 0.7304 0.9471 1\n O O17 1 0.8216 0.7625 0.1697 1\n O O18 1 0.1784 0.7625 0.1697 1\n O O19 1 0.5000 0.6873 0.8812 1\n O O20 1 0.5000 0.7976 0.3887 1\n O O21 1 0.8205 0.7449 0.6800 1\n O O22 1 0.1795 0.7449 0.6800 1\n O O23 1 0.0000 0.8091 0.4608 1\n", + "output": "data_image0\n_chemical_formula_structural MnSb3P4O15\n_chemical_formula_sum \"Mn1 Sb3 P4 O15\"\n_cell_length_a 6.7025\n_cell_length_b 4.9901\n_cell_length_c 10.2967\n_cell_angle_alpha 88.6927\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.5000 0.9306 0.7205 1.0000\n Sb Sb1 1.0000 0.0000 0.0611 0.2818 1.0000\n Sb Sb2 1.0000 0.0000 0.4443 0.7863 1.0000\n Sb Sb3 1.0000 0.5000 0.5450 0.2162 1.0000\n P P1 1.0000 0.5000 0.1008 0.4095 1.0000\n P P2 1.0000 0.5000 0.3836 0.8958 1.0000\n P P3 1.0000 0.0000 0.6338 0.0906 1.0000\n P P4 1.0000 0.0000 0.8846 0.6042 1.0000\n O O1 1.0000 0.5000 0.1613 0.5529 1.0000\n O O2 1.0000 0.3221 0.2473 0.3325 1.0000\n O O3 1.0000 0.6779 0.2473 0.3325 1.0000\n O O4 1.0000 0.0000 0.1929 0.6159 1.0000\n O O5 1.0000 0.0000 0.3282 0.0987 1.0000\n O O6 1.0000 0.3172 0.2535 0.8223 1.0000\n O O7 1.0000 0.6828 0.2535 0.8223 1.0000\n O O8 1.0000 0.5000 0.2931 0.0408 1.0000\n O O9 1.0000 0.0000 0.7304 0.9471 1.0000\n O O10 1.0000 0.8216 0.7625 0.1697 1.0000\n O O11 1.0000 0.1784 0.7625 0.1697 1.0000\n O O12 1.0000 0.5000 0.6873 0.8812 1.0000\n O O13 1.0000 0.5000 0.7976 0.3887 1.0000\n O O14 1.0000 0.1795 0.7449 0.6800 1.0000\n O O15 1.0000 0.0000 0.8091 0.4608 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe6OF11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8200\n_cell_length_b 5.8200\n_cell_length_c 7.6023\n_cell_angle_alpha 72.8130\n_cell_angle_beta 72.8130\n_cell_angle_gamma 71.6281\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe6OF11\n_chemical_formula_sum 'Fe6 O1 F11'\n_cell_volume 227.5776\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.6596 0.6420 0.8473 1\n Fe Fe1 1 0.3352 0.3264 0.6689 1\n Fe Fe2 1 0.6736 0.6648 0.3311 1\n Fe Fe3 1 0.3580 0.3404 0.1527 1\n Fe Fe4 1 0.0023 0.9977 0.5000 1\n Fe Fe5 1 0.9788 0.0212 0.0000 1\n O O6 1 0.6908 0.3092 0.0000 1\n F F7 1 0.6313 0.0163 0.6749 1\n F F8 1 0.9837 0.3687 0.3251 1\n F F9 1 0.9054 0.8953 0.3051 1\n F F10 1 0.2365 0.2386 0.9692 1\n F F11 1 0.5635 0.5698 0.6333 1\n F F12 1 0.7614 0.7635 0.0308 1\n F F13 1 0.4302 0.4365 0.3667 1\n F F14 1 0.1047 0.0946 0.6949 1\n F F15 1 0.3758 0.9768 0.3264 1\n F F16 1 0.0232 0.6242 0.6736 1\n F F17 1 0.2859 0.7141 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Fe6OF10\n_chemical_formula_sum \"Fe6 O1 F10\"\n_cell_length_a 5.8200\n_cell_length_b 5.8200\n_cell_length_c 7.6023\n_cell_angle_alpha 72.8130\n_cell_angle_beta 72.8130\n_cell_angle_gamma 71.6281\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.6596 0.6420 0.8473 1.0000\n Fe Fe2 1.0000 0.3352 0.3264 0.6689 1.0000\n Fe Fe3 1.0000 0.6736 0.6648 0.3311 1.0000\n Fe Fe4 1.0000 0.3580 0.3404 0.1527 1.0000\n Fe Fe5 1.0000 0.0023 0.9977 0.5000 1.0000\n Fe Fe6 1.0000 0.9788 0.0212 0.0000 1.0000\n O O1 1.0000 0.6908 0.3092 0.0000 1.0000\n F F1 1.0000 0.6313 0.0163 0.6749 1.0000\n F F2 1.0000 0.9054 0.8953 0.3051 1.0000\n F F3 1.0000 0.2365 0.2386 0.9692 1.0000\n F F4 1.0000 0.5635 0.5698 0.6333 1.0000\n F F5 1.0000 0.7614 0.7635 0.0308 1.0000\n F F6 1.0000 0.4302 0.4365 0.3667 1.0000\n F F7 1.0000 0.1047 0.0946 0.6949 1.0000\n F F8 1.0000 0.3758 0.9768 0.3264 1.0000\n F F9 1.0000 0.0232 0.6242 0.6736 1.0000\n F F10 1.0000 0.2859 0.7141 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V4(OF3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0810\n_cell_length_b 5.2944\n_cell_length_c 8.9552\n_cell_angle_alpha 73.7273\n_cell_angle_beta 90.4434\n_cell_angle_gamma 61.0763\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V4(OF3)3\n_chemical_formula_sum 'V4 O3 F9'\n_cell_volume 199.4420\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.7530 0.4987 0.2512 1\n V V1 1 0.4636 0.0125 0.5016 1\n V V2 1 0.2633 0.5203 0.7454 1\n V V3 1 0.0372 0.9840 0.0026 1\n O O4 1 0.4002 0.7502 0.0860 1\n O O5 1 0.3976 0.7518 0.6663 1\n O O6 1 0.1017 0.2530 0.4125 1\n F F7 1 0.8990 0.7722 0.1702 1\n F F8 1 0.9120 0.7333 0.5800 1\n F F9 1 0.9663 0.2689 0.1176 1\n F F10 1 0.5310 0.7388 0.3780 1\n F F11 1 0.6070 0.2271 0.3329 1\n F F12 1 0.5810 0.2520 0.9248 1\n F F13 1 0.4891 0.2344 0.6322 1\n F F14 1 0.0142 0.7522 0.8750 1\n F F15 1 0.0839 0.2505 0.8238 1\n", + "output": "data_image0\n_chemical_formula_structural V4O3F8\n_chemical_formula_sum \"V4 O3 F8\"\n_cell_length_a 5.0810\n_cell_length_b 5.2944\n_cell_length_c 8.9552\n_cell_angle_alpha 73.7273\n_cell_angle_beta 90.4434\n_cell_angle_gamma 61.0763\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.7530 0.4987 0.2512 1.0000\n V V2 1.0000 0.4636 0.0125 0.5016 1.0000\n V V3 1.0000 0.2633 0.5203 0.7454 1.0000\n V V4 1.0000 0.0372 0.9840 0.0026 1.0000\n O O1 1.0000 0.4002 0.7502 0.0860 1.0000\n O O2 1.0000 0.3976 0.7518 0.6663 1.0000\n O O3 1.0000 0.1017 0.2530 0.4125 1.0000\n F F1 1.0000 0.8990 0.7722 0.1702 1.0000\n F F2 1.0000 0.9120 0.7333 0.5800 1.0000\n F F3 1.0000 0.9663 0.2689 0.1176 1.0000\n F F4 1.0000 0.5310 0.7388 0.3780 1.0000\n F F5 1.0000 0.6070 0.2271 0.3329 1.0000\n F F6 1.0000 0.4891 0.2344 0.6322 1.0000\n F F7 1.0000 0.0142 0.7522 0.8750 1.0000\n F F8 1.0000 0.0839 0.2505 0.8238 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y2TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0527\n_cell_length_b 9.0528\n_cell_length_c 5.1845\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2TeO6\n_chemical_formula_sum 'Y6 Te3 O18'\n_cell_volume 367.9628\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0000 0.6175 1.0000 1\n Y Y1 1 0.0000 0.2807 0.5000 1\n Y Y2 1 0.3824 0.3824 -0.0000 1\n Y Y3 1 0.2807 0.0000 0.5000 1\n Y Y4 1 0.7193 0.7193 0.5000 1\n Y Y5 1 0.6176 0.0000 0.0000 1\n Te Te6 1 0.3333 0.6667 0.4969 1\n Te Te7 1 0.0000 0.0000 0.0000 1\n Te Te8 1 0.6667 0.3333 0.5031 1\n O O9 1 0.0764 0.8775 0.7890 1\n O O10 1 0.2266 0.7614 0.2833 1\n O O11 1 0.1338 0.5441 0.7093 1\n O O12 1 0.4103 0.8662 0.7093 1\n O O13 1 0.2386 0.4652 0.2833 1\n O O14 1 0.1225 0.1989 0.7890 1\n O O15 1 0.1989 0.1225 0.2110 1\n O O16 1 0.5348 0.7734 0.2833 1\n O O17 1 0.4558 0.5897 0.7093 1\n O O18 1 0.8011 0.9236 0.7890 1\n O O19 1 0.4652 0.2386 0.7167 1\n O O20 1 0.5897 0.4559 0.2907 1\n O O21 1 0.5441 0.1338 0.2907 1\n O O22 1 0.7734 0.5348 0.7167 1\n O O23 1 0.9236 0.8011 0.2110 1\n O O24 1 0.7614 0.2266 0.7167 1\n O O25 1 0.8662 0.4103 0.2907 1\n O O26 1 0.8775 0.0764 0.2110 1\n", + "output": "data_image0\n_chemical_formula_structural Y6Te3O17\n_chemical_formula_sum \"Y6 Te3 O17\"\n_cell_length_a 9.0527\n_cell_length_b 9.0528\n_cell_length_c 5.1845\n_cell_angle_alpha 90.0004\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9994\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.0000 0.6175 1.0000 1.0000\n Y Y2 1.0000 0.0000 0.2807 0.5000 1.0000\n Y Y3 1.0000 0.3824 0.3824 1.0000 1.0000\n Y Y4 1.0000 0.2807 0.0000 0.5000 1.0000\n Y Y5 1.0000 0.7193 0.7193 0.5000 1.0000\n Y Y6 1.0000 0.6176 0.0000 0.0000 1.0000\n Te Te1 1.0000 0.3333 0.6667 0.4969 1.0000\n Te Te2 1.0000 0.0000 0.0000 0.0000 1.0000\n Te Te3 1.0000 0.6667 0.3333 0.5031 1.0000\n O O1 1.0000 0.0764 0.8775 0.7890 1.0000\n O O2 1.0000 0.2266 0.7614 0.2833 1.0000\n O O3 1.0000 0.1338 0.5441 0.7093 1.0000\n O O4 1.0000 0.4103 0.8662 0.7093 1.0000\n O O5 1.0000 0.1225 0.1989 0.7890 1.0000\n O O6 1.0000 0.1989 0.1225 0.2110 1.0000\n O O7 1.0000 0.5348 0.7734 0.2833 1.0000\n O O8 1.0000 0.4558 0.5897 0.7093 1.0000\n O O9 1.0000 0.8011 0.9236 0.7890 1.0000\n O O10 1.0000 0.4652 0.2386 0.7167 1.0000\n O O11 1.0000 0.5897 0.4559 0.2907 1.0000\n O O12 1.0000 0.5441 0.1338 0.2907 1.0000\n O O13 1.0000 0.7734 0.5348 0.7167 1.0000\n O O14 1.0000 0.9236 0.8011 0.2110 1.0000\n O O15 1.0000 0.7614 0.2266 0.7167 1.0000\n O O16 1.0000 0.8662 0.4103 0.2907 1.0000\n O O17 1.0000 0.8775 0.0764 0.2110 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li7(CoO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2886\n_cell_length_b 5.3524\n_cell_length_c 5.8470\n_cell_angle_alpha 116.9374\n_cell_angle_beta 87.3976\n_cell_angle_gamma 97.7398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li7(CoO3)2\n_chemical_formula_sum 'Li7 Co2 O6'\n_cell_volume 146.1861\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8559 0.4632 0.1493 1\n Li Li1 1 0.8802 0.9897 0.8116 1\n Li Li2 1 0.4926 0.8355 0.0597 1\n Li Li3 1 0.3990 0.2720 0.8386 1\n Li Li4 1 0.0360 0.9373 0.3750 1\n Li Li5 1 0.1852 0.2183 0.1747 1\n Li Li6 1 0.1021 0.5731 0.8292 1\n Co Co7 1 0.3809 0.6972 0.4994 1\n Co Co8 1 0.6880 0.3261 0.4984 1\n O O9 1 0.8136 0.0927 0.1859 1\n O O10 1 0.7691 0.3567 0.8080 1\n O O11 1 0.7518 0.6930 0.4889 1\n O O12 1 0.3138 0.2951 0.5112 1\n O O13 1 0.2358 0.5904 0.1558 1\n O O14 1 0.2588 0.9280 0.8405 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Co2O5\n_chemical_formula_sum \"Li7 Co2 O5\"\n_cell_length_a 5.2886\n_cell_length_b 5.3524\n_cell_length_c 5.8470\n_cell_angle_alpha 116.9374\n_cell_angle_beta 87.3976\n_cell_angle_gamma 97.7398\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8559 0.4632 0.1493 1.0000\n Li Li2 1.0000 0.8802 0.9897 0.8116 1.0000\n Li Li3 1.0000 0.4926 0.8355 0.0597 1.0000\n Li Li4 1.0000 0.3990 0.2720 0.8386 1.0000\n Li Li5 1.0000 0.0360 0.9373 0.3750 1.0000\n Li Li6 1.0000 0.1852 0.2183 0.1747 1.0000\n Li Li7 1.0000 0.1021 0.5731 0.8292 1.0000\n Co Co1 1.0000 0.3809 0.6972 0.4994 1.0000\n Co Co2 1.0000 0.6880 0.3261 0.4984 1.0000\n O O1 1.0000 0.7691 0.3567 0.8080 1.0000\n O O2 1.0000 0.7518 0.6930 0.4889 1.0000\n O O3 1.0000 0.3138 0.2951 0.5112 1.0000\n O O4 1.0000 0.2358 0.5904 0.1558 1.0000\n O O5 1.0000 0.2588 0.9280 0.8405 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2MnF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4785\n_cell_length_b 5.4785\n_cell_length_c 6.1343\n_cell_angle_alpha 89.6091\n_cell_angle_beta 89.6091\n_cell_angle_gamma 59.9908\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnF4\n_chemical_formula_sum 'Li4 Mn2 F8'\n_cell_volume 159.4290\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3002 0.3790 0.1656 1\n Li Li1 1 0.0242 0.9758 0.5000 1\n Li Li2 1 0.0225 0.9775 0.0000 1\n Li Li3 1 0.6210 0.6998 0.8344 1\n Mn Mn4 1 0.4094 0.2864 0.6745 1\n Mn Mn5 1 0.7136 0.5906 0.3255 1\n F F6 1 0.3527 0.1055 0.9508 1\n F F7 1 0.1505 0.3015 0.4265 1\n F F8 1 0.2660 0.7124 0.7411 1\n F F9 1 0.7944 0.2639 0.7468 1\n F F10 1 0.7361 0.2056 0.2532 1\n F F11 1 0.2876 0.7340 0.2589 1\n F F12 1 0.6985 0.8495 0.5735 1\n F F13 1 0.8945 0.6473 0.0492 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn2F7\n_chemical_formula_sum \"Li4 Mn2 F7\"\n_cell_length_a 5.4785\n_cell_length_b 5.4785\n_cell_length_c 6.1343\n_cell_angle_alpha 89.6091\n_cell_angle_beta 89.6091\n_cell_angle_gamma 59.9908\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3002 0.3790 0.1656 1.0000\n Li Li2 1.0000 0.0242 0.9758 0.5000 1.0000\n Li Li3 1.0000 0.0225 0.9775 0.0000 1.0000\n Li Li4 1.0000 0.6210 0.6998 0.8344 1.0000\n Mn Mn1 1.0000 0.4094 0.2864 0.6745 1.0000\n Mn Mn2 1.0000 0.7136 0.5906 0.3255 1.0000\n F F1 1.0000 0.3527 0.1055 0.9508 1.0000\n F F2 1.0000 0.1505 0.3015 0.4265 1.0000\n F F3 1.0000 0.2660 0.7124 0.7411 1.0000\n F F4 1.0000 0.7944 0.2639 0.7468 1.0000\n F F5 1.0000 0.2876 0.7340 0.2589 1.0000\n F F6 1.0000 0.6985 0.8495 0.5735 1.0000\n F F7 1.0000 0.8945 0.6473 0.0492 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2167\n_cell_length_b 5.4835\n_cell_length_c 5.5848\n_cell_angle_alpha 117.9618\n_cell_angle_beta 90.0118\n_cell_angle_gamma 90.9671\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3CoO3\n_chemical_formula_sum 'Li6 Co2 O6'\n_cell_volume 141.0802\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9144 0.4738 0.2017 1\n Li Li1 1 0.8721 0.9932 0.7913 1\n Li Li2 1 0.5547 0.7349 0.9907 1\n Li Li3 1 0.4453 0.2651 0.0093 1\n Li Li4 1 0.1279 0.0068 0.2087 1\n Li Li5 1 0.0856 0.5262 0.7983 1\n Co Co6 1 0.6505 0.2880 0.5007 1\n Co Co7 1 0.3495 0.7120 0.4993 1\n O O8 1 0.7647 0.0674 0.1651 1\n O O9 1 0.7496 0.3590 0.8406 1\n O O10 1 0.7103 0.6555 0.5255 1\n O O11 1 0.2897 0.3445 0.4745 1\n O O12 1 0.2504 0.6410 0.1594 1\n O O13 1 0.2353 0.9326 0.8349 1\n", + "output": "data_image0\n_chemical_formula_structural Li5Co2O6\n_chemical_formula_sum \"Li5 Co2 O6\"\n_cell_length_a 5.2167\n_cell_length_b 5.4835\n_cell_length_c 5.5848\n_cell_angle_alpha 117.9618\n_cell_angle_beta 90.0118\n_cell_angle_gamma 90.9671\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9144 0.4738 0.2017 1.0000\n Li Li2 1.0000 0.8721 0.9932 0.7913 1.0000\n Li Li3 1.0000 0.5547 0.7349 0.9907 1.0000\n Li Li4 1.0000 0.1279 0.0068 0.2087 1.0000\n Li Li5 1.0000 0.0856 0.5262 0.7983 1.0000\n Co Co1 1.0000 0.6505 0.2880 0.5007 1.0000\n Co Co2 1.0000 0.3495 0.7120 0.4993 1.0000\n O O1 1.0000 0.7647 0.0674 0.1651 1.0000\n O O2 1.0000 0.7496 0.3590 0.8406 1.0000\n O O3 1.0000 0.7103 0.6555 0.5255 1.0000\n O O4 1.0000 0.2897 0.3445 0.4745 1.0000\n O O5 1.0000 0.2504 0.6410 0.1594 1.0000\n O O6 1.0000 0.2353 0.9326 0.8349 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe6O7F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7828\n_cell_length_b 5.6561\n_cell_length_c 7.7140\n_cell_angle_alpha 84.5946\n_cell_angle_beta 87.8289\n_cell_angle_gamma 86.3794\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe6O7F5\n_chemical_formula_sum 'Fe6 O7 F5'\n_cell_volume 207.2284\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5114 0.8188 0.6672 1\n Fe Fe1 1 0.4601 0.4821 0.9939 1\n Fe Fe2 1 0.5544 0.1873 0.3323 1\n Fe Fe3 1 0.9804 0.3420 0.6738 1\n Fe Fe4 1 0.9843 0.6538 0.3320 1\n Fe Fe5 1 0.0214 0.0143 0.0007 1\n O O6 1 0.8146 0.3754 0.4452 1\n O O7 1 0.6972 0.2132 0.0920 1\n O O8 1 0.6816 0.5269 0.7785 1\n O O9 1 0.6969 0.8720 0.4373 1\n O O10 1 0.3040 0.4643 0.2268 1\n O O11 1 0.3030 0.7905 0.9004 1\n O O12 1 0.1871 0.2872 0.8868 1\n F F13 1 0.8046 0.0279 0.7646 1\n F F14 1 0.8121 0.7208 0.1001 1\n F F15 1 0.3015 0.1310 0.5653 1\n F F16 1 0.1887 0.9600 0.2369 1\n F F17 1 0.1968 0.6323 0.5662 1\n", + "output": "data_image0\n_chemical_formula_structural Fe5O7F5\n_chemical_formula_sum \"Fe5 O7 F5\"\n_cell_length_a 4.7828\n_cell_length_b 5.6561\n_cell_length_c 7.7140\n_cell_angle_alpha 84.5946\n_cell_angle_beta 87.8289\n_cell_angle_gamma 86.3794\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5114 0.8188 0.6672 1.0000\n Fe Fe2 1.0000 0.5544 0.1873 0.3323 1.0000\n Fe Fe3 1.0000 0.9804 0.3420 0.6738 1.0000\n Fe Fe4 1.0000 0.9843 0.6538 0.3320 1.0000\n Fe Fe5 1.0000 0.0214 0.0143 0.0007 1.0000\n O O1 1.0000 0.8146 0.3754 0.4452 1.0000\n O O2 1.0000 0.6972 0.2132 0.0920 1.0000\n O O3 1.0000 0.6816 0.5269 0.7785 1.0000\n O O4 1.0000 0.6969 0.8720 0.4373 1.0000\n O O5 1.0000 0.3040 0.4643 0.2268 1.0000\n O O6 1.0000 0.3030 0.7905 0.9004 1.0000\n O O7 1.0000 0.1871 0.2872 0.8868 1.0000\n F F1 1.0000 0.8046 0.0279 0.7646 1.0000\n F F2 1.0000 0.8121 0.7208 0.1001 1.0000\n F F3 1.0000 0.3015 0.1310 0.5653 1.0000\n F F4 1.0000 0.1887 0.9600 0.2369 1.0000\n F F5 1.0000 0.1968 0.6323 0.5662 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CeFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4670\n_cell_length_b 5.7839\n_cell_length_c 7.7773\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeFeO3\n_chemical_formula_sum 'Ce4 Fe4 O12'\n_cell_volume 245.9248\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0247 0.4163 0.7500 1\n Ce Ce1 1 0.4753 0.9163 0.7500 1\n Ce Ce2 1 0.5247 0.0837 0.2500 1\n Ce Ce3 1 0.9753 0.5837 0.2500 1\n Fe Fe4 1 0.0000 0.0000 0.0000 1\n Fe Fe5 1 0.0000 0.0000 0.5000 1\n Fe Fe6 1 0.5000 0.5000 0.0000 1\n Fe Fe7 1 0.5000 0.5000 0.5000 1\n O O8 1 0.1359 0.9530 0.2500 1\n O O9 1 0.1820 0.6811 0.5681 1\n O O10 1 0.1820 0.6811 0.9319 1\n O O11 1 0.3180 0.1811 0.5681 1\n O O12 1 0.3180 0.1811 0.9319 1\n O O13 1 0.3641 0.4530 0.2500 1\n O O14 1 0.6359 0.5470 0.7500 1\n O O15 1 0.6820 0.8189 0.0681 1\n O O16 1 0.6820 0.8189 0.4319 1\n O O17 1 0.8180 0.3189 0.0681 1\n O O18 1 0.8180 0.3189 0.4319 1\n O O19 1 0.8641 0.0470 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Ce4Fe3O12\n_chemical_formula_sum \"Ce4 Fe3 O12\"\n_cell_length_a 5.4670\n_cell_length_b 5.7839\n_cell_length_c 7.7773\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1.0000 0.0247 0.4163 0.7500 1.0000\n Ce Ce2 1.0000 0.4753 0.9163 0.7500 1.0000\n Ce Ce3 1.0000 0.5247 0.0837 0.2500 1.0000\n Ce Ce4 1.0000 0.9753 0.5837 0.2500 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.5000 1.0000\n Fe Fe3 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.1359 0.9530 0.2500 1.0000\n O O2 1.0000 0.1820 0.6811 0.5681 1.0000\n O O3 1.0000 0.1820 0.6811 0.9319 1.0000\n O O4 1.0000 0.3180 0.1811 0.5681 1.0000\n O O5 1.0000 0.3180 0.1811 0.9319 1.0000\n O O6 1.0000 0.3641 0.4530 0.2500 1.0000\n O O7 1.0000 0.6359 0.5470 0.7500 1.0000\n O O8 1.0000 0.6820 0.8189 0.0681 1.0000\n O O9 1.0000 0.6820 0.8189 0.4319 1.0000\n O O10 1.0000 0.8180 0.3189 0.0681 1.0000\n O O11 1.0000 0.8180 0.3189 0.4319 1.0000\n O O12 1.0000 0.8641 0.0470 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sr3WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8561\n_cell_length_b 6.8561\n_cell_length_c 6.8561\n_cell_angle_alpha 91.6899\n_cell_angle_beta 91.6899\n_cell_angle_gamma 91.6899\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3WO6\n_chemical_formula_sum 'Sr6 W2 O12'\n_cell_volume 321.8498\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0644 0.2533 0.5628 1\n Sr Sr1 1 0.4372 0.9356 0.7467 1\n Sr Sr2 1 0.7467 0.4372 0.9356 1\n Sr Sr3 1 0.2533 0.5628 0.0644 1\n Sr Sr4 1 0.5628 0.0644 0.2533 1\n Sr Sr5 1 0.9356 0.7467 0.4372 1\n W W6 1 0.5000 0.5000 0.5000 1\n W W7 1 0.0000 -0.0000 -0.0000 1\n O O8 1 0.0675 0.2695 0.9418 1\n O O9 1 0.0582 0.9325 0.7305 1\n O O10 1 0.4534 0.5729 0.7698 1\n O O11 1 0.7305 0.0582 0.9325 1\n O O12 1 0.2302 0.5466 0.4271 1\n O O13 1 0.4271 0.2302 0.5466 1\n O O14 1 0.5729 0.7698 0.4534 1\n O O15 1 0.7698 0.4534 0.5729 1\n O O16 1 0.2695 0.9418 0.0675 1\n O O17 1 0.5466 0.4271 0.2302 1\n O O18 1 0.9418 0.0675 0.2695 1\n O O19 1 0.9325 0.7305 0.0582 1\n", + "output": "data_image0\n_chemical_formula_structural Sr5W2O12\n_chemical_formula_sum \"Sr5 W2 O12\"\n_cell_length_a 6.8561\n_cell_length_b 6.8561\n_cell_length_c 6.8561\n_cell_angle_alpha 91.6899\n_cell_angle_beta 91.6899\n_cell_angle_gamma 91.6899\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1.0000 0.0644 0.2533 0.5628 1.0000\n Sr Sr2 1.0000 0.4372 0.9356 0.7467 1.0000\n Sr Sr3 1.0000 0.7467 0.4372 0.9356 1.0000\n Sr Sr4 1.0000 0.5628 0.0644 0.2533 1.0000\n Sr Sr5 1.0000 0.9356 0.7467 0.4372 1.0000\n W W1 1.0000 0.5000 0.5000 0.5000 1.0000\n W W2 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0675 0.2695 0.9418 1.0000\n O O2 1.0000 0.0582 0.9325 0.7305 1.0000\n O O3 1.0000 0.4534 0.5729 0.7698 1.0000\n O O4 1.0000 0.7305 0.0582 0.9325 1.0000\n O O5 1.0000 0.2302 0.5466 0.4271 1.0000\n O O6 1.0000 0.4271 0.2302 0.5466 1.0000\n O O7 1.0000 0.5729 0.7698 0.4534 1.0000\n O O8 1.0000 0.7698 0.4534 0.5729 1.0000\n O O9 1.0000 0.2695 0.9418 0.0675 1.0000\n O O10 1.0000 0.5466 0.4271 0.2302 1.0000\n O O11 1.0000 0.9418 0.0675 0.2695 1.0000\n O O12 1.0000 0.9325 0.7305 0.0582 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Eu2Pb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6453\n_cell_length_b 7.6454\n_cell_length_c 7.6466\n_cell_angle_alpha 59.9948\n_cell_angle_beta 59.9948\n_cell_angle_gamma 60.0111\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2Pb2O7\n_chemical_formula_sum 'Eu4 Pb4 O14'\n_cell_volume 316.0471\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.6250 0.6250 0.1250 1\n Eu Eu1 1 0.6250 0.6250 0.6250 1\n Eu Eu2 1 0.6250 0.1250 0.6250 1\n Eu Eu3 1 0.1250 0.6250 0.6250 1\n Pb Pb4 1 0.1250 0.1250 0.1250 1\n Pb Pb5 1 0.6250 0.1250 0.1250 1\n Pb Pb6 1 0.1250 0.6250 0.1250 1\n Pb Pb7 1 0.1250 0.1250 0.6250 1\n O O8 1 0.0310 0.4690 0.4690 1\n O O9 1 0.7809 0.7809 0.2191 1\n O O10 1 0.7810 0.2190 0.2190 1\n O O11 1 0.4690 0.0310 0.4690 1\n O O12 1 0.7500 0.7500 0.7500 1\n O O13 1 0.0309 0.0309 0.4691 1\n O O14 1 0.0310 0.4690 0.0310 1\n O O15 1 0.2190 0.7810 0.2190 1\n O O16 1 0.2191 0.2191 0.7809 1\n O O17 1 0.7810 0.2190 0.7810 1\n O O18 1 0.5000 0.5000 0.5000 1\n O O19 1 0.4690 0.0310 0.0310 1\n O O20 1 0.4691 0.4691 0.0309 1\n O O21 1 0.2190 0.7810 0.7810 1\n", + "output": "data_image0\n_chemical_formula_structural Eu4Pb4O13\n_chemical_formula_sum \"Eu4 Pb4 O13\"\n_cell_length_a 7.6453\n_cell_length_b 7.6454\n_cell_length_c 7.6466\n_cell_angle_alpha 59.9948\n_cell_angle_beta 59.9948\n_cell_angle_gamma 60.0111\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1.0000 0.6250 0.6250 0.1250 1.0000\n Eu Eu2 1.0000 0.6250 0.6250 0.6250 1.0000\n Eu Eu3 1.0000 0.6250 0.1250 0.6250 1.0000\n Eu Eu4 1.0000 0.1250 0.6250 0.6250 1.0000\n Pb Pb1 1.0000 0.1250 0.1250 0.1250 1.0000\n Pb Pb2 1.0000 0.6250 0.1250 0.1250 1.0000\n Pb Pb3 1.0000 0.1250 0.6250 0.1250 1.0000\n Pb Pb4 1.0000 0.1250 0.1250 0.6250 1.0000\n O O1 1.0000 0.0310 0.4690 0.4690 1.0000\n O O2 1.0000 0.7809 0.7809 0.2191 1.0000\n O O3 1.0000 0.7810 0.2190 0.2190 1.0000\n O O4 1.0000 0.4690 0.0310 0.4690 1.0000\n O O5 1.0000 0.7500 0.7500 0.7500 1.0000\n O O6 1.0000 0.0309 0.0309 0.4691 1.0000\n O O7 1.0000 0.0310 0.4690 0.0310 1.0000\n O O8 1.0000 0.2191 0.2191 0.7809 1.0000\n O O9 1.0000 0.7810 0.2190 0.7810 1.0000\n O O10 1.0000 0.5000 0.5000 0.5000 1.0000\n O O11 1.0000 0.4690 0.0310 0.0310 1.0000\n O O12 1.0000 0.4691 0.4691 0.0309 1.0000\n O O13 1.0000 0.2190 0.7810 0.7810 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3V2CoO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5899\n_cell_length_b 6.5899\n_cell_length_c 5.9917\n_cell_angle_alpha 75.7298\n_cell_angle_beta 75.7298\n_cell_angle_gamma 26.3499\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3V2CoO6\n_chemical_formula_sum 'Li3 V2 Co1 O6'\n_cell_volume 111.7297\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.6638 0.6638 0.6651 1\n Li Li2 1 0.3362 0.3362 0.3349 1\n V V3 1 0.6630 0.6630 0.1740 1\n V V4 1 0.3370 0.3370 0.8260 1\n Co Co5 1 0.0000 0.0000 0.5000 1\n O O6 1 0.1685 0.1685 0.3988 1\n O O7 1 0.8268 0.8268 0.0661 1\n O O8 1 0.8315 0.8315 0.6012 1\n O O9 1 0.4909 0.4909 0.7543 1\n O O10 1 0.5091 0.5091 0.2457 1\n O O11 1 0.1732 0.1732 0.9339 1\n", + "output": "data_image0\n_chemical_formula_structural Li3V2CoO5\n_chemical_formula_sum \"Li3 V2 Co1 O5\"\n_cell_length_a 6.5899\n_cell_length_b 6.5899\n_cell_length_c 5.9917\n_cell_angle_alpha 75.7298\n_cell_angle_beta 75.7298\n_cell_angle_gamma 26.3499\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.6638 0.6638 0.6651 1.0000\n Li Li3 1.0000 0.3362 0.3362 0.3349 1.0000\n V V1 1.0000 0.6630 0.6630 0.1740 1.0000\n V V2 1.0000 0.3370 0.3370 0.8260 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.5000 1.0000\n O O1 1.0000 0.1685 0.1685 0.3988 1.0000\n O O2 1.0000 0.8268 0.8268 0.0661 1.0000\n O O3 1.0000 0.8315 0.8315 0.6012 1.0000\n O O4 1.0000 0.4909 0.4909 0.7543 1.0000\n O O5 1.0000 0.5091 0.5091 0.2457 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2CrP3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9824\n_cell_length_b 7.9824\n_cell_length_c 9.5712\n_cell_angle_alpha 57.5956\n_cell_angle_beta 57.5956\n_cell_angle_gamma 53.5625\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CrP3O10\n_chemical_formula_sum 'Li4 Cr2 P6 O20'\n_cell_volume 392.4091\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7165 0.7424 0.9591 1\n Li Li1 1 0.7424 0.7165 0.4591 1\n Li Li2 1 0.2576 0.2835 0.5409 1\n Li Li3 1 0.2835 0.2576 0.0409 1\n Cr Cr4 1 0.3363 0.6637 0.7500 1\n Cr Cr5 1 0.6637 0.3363 0.2500 1\n P P6 1 0.8028 0.4332 0.8164 1\n P P7 1 0.4332 0.8028 0.3164 1\n P P8 1 0.9572 0.0428 0.7500 1\n P P9 1 0.0428 0.9572 0.2500 1\n P P10 1 0.5668 0.1972 0.6836 1\n P P11 1 0.1972 0.5668 0.1836 1\n O O12 1 0.9787 0.8076 0.8435 1\n O O13 1 0.8076 0.9787 0.3435 1\n O O14 1 0.5571 0.9824 0.8044 1\n O O15 1 0.7161 0.4662 0.9900 1\n O O16 1 0.6327 0.5948 0.7166 1\n O O17 1 0.9824 0.5571 0.3044 1\n O O18 1 0.8253 0.1826 0.8778 1\n O O19 1 0.4662 0.7161 0.4900 1\n O O20 1 0.5948 0.6327 0.2166 1\n O O21 1 0.8174 0.1747 0.6222 1\n O O22 1 0.1826 0.8253 0.3778 1\n O O23 1 0.4052 0.3673 0.7834 1\n O O24 1 0.5338 0.2839 0.5100 1\n O O25 1 0.1747 0.8174 0.1222 1\n O O26 1 0.0176 0.4429 0.6956 1\n O O27 1 0.3673 0.4052 0.2834 1\n O O28 1 0.2839 0.5338 0.0100 1\n O O29 1 0.4429 0.0176 0.1956 1\n O O30 1 0.1924 0.0213 0.6565 1\n O O31 1 0.0213 0.1924 0.1565 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr2P6O19\n_chemical_formula_sum \"Li4 Cr2 P6 O19\"\n_cell_length_a 7.9824\n_cell_length_b 7.9824\n_cell_length_c 9.5712\n_cell_angle_alpha 57.5956\n_cell_angle_beta 57.5956\n_cell_angle_gamma 53.5625\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7165 0.7424 0.9591 1.0000\n Li Li2 1.0000 0.7424 0.7165 0.4591 1.0000\n Li Li3 1.0000 0.2576 0.2835 0.5409 1.0000\n Li Li4 1.0000 0.2835 0.2576 0.0409 1.0000\n Cr Cr1 1.0000 0.3363 0.6637 0.7500 1.0000\n Cr Cr2 1.0000 0.6637 0.3363 0.2500 1.0000\n P P1 1.0000 0.8028 0.4332 0.8164 1.0000\n P P2 1.0000 0.4332 0.8028 0.3164 1.0000\n P P3 1.0000 0.9572 0.0428 0.7500 1.0000\n P P4 1.0000 0.0428 0.9572 0.2500 1.0000\n P P5 1.0000 0.5668 0.1972 0.6836 1.0000\n P P6 1.0000 0.1972 0.5668 0.1836 1.0000\n O O1 1.0000 0.9787 0.8076 0.8435 1.0000\n O O2 1.0000 0.8076 0.9787 0.3435 1.0000\n O O3 1.0000 0.5571 0.9824 0.8044 1.0000\n O O4 1.0000 0.7161 0.4662 0.9900 1.0000\n O O5 1.0000 0.6327 0.5948 0.7166 1.0000\n O O6 1.0000 0.9824 0.5571 0.3044 1.0000\n O O7 1.0000 0.8253 0.1826 0.8778 1.0000\n O O8 1.0000 0.4662 0.7161 0.4900 1.0000\n O O9 1.0000 0.8174 0.1747 0.6222 1.0000\n O O10 1.0000 0.1826 0.8253 0.3778 1.0000\n O O11 1.0000 0.4052 0.3673 0.7834 1.0000\n O O12 1.0000 0.5338 0.2839 0.5100 1.0000\n O O13 1.0000 0.1747 0.8174 0.1222 1.0000\n O O14 1.0000 0.0176 0.4429 0.6956 1.0000\n O O15 1.0000 0.3673 0.4052 0.2834 1.0000\n O O16 1.0000 0.2839 0.5338 0.0100 1.0000\n O O17 1.0000 0.4429 0.0176 0.1956 1.0000\n O O18 1.0000 0.1924 0.0213 0.6565 1.0000\n O O19 1.0000 0.0213 0.1924 0.1565 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiVPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.2222\n_cell_length_b 5.7076\n_cell_length_c 9.9769\n_cell_angle_alpha 88.0167\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVPO4\n_chemical_formula_sum 'Li8 V8 P8 O32'\n_cell_volume 638.6507\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8899 0.9189 0.9301 1\n Li Li1 1 0.6101 0.9189 0.4301 1\n Li Li2 1 0.3400 0.5418 0.6702 1\n Li Li3 1 0.1600 0.5418 0.1702 1\n Li Li4 1 0.8400 0.4582 0.8298 1\n Li Li5 1 0.6600 0.4582 0.3298 1\n Li Li6 1 0.3899 0.0811 0.5699 1\n Li Li7 1 0.1101 0.0811 0.0699 1\n V V8 1 0.0996 0.8684 0.7298 1\n V V9 1 0.4004 0.8684 0.2298 1\n V V10 1 0.6288 0.6690 0.9839 1\n V V11 1 0.8712 0.6690 0.4839 1\n V V12 1 0.1288 0.3310 0.5161 1\n V V13 1 0.3712 0.3310 0.0161 1\n V V14 1 0.5996 0.1316 0.7702 1\n V V15 1 0.9004 0.1316 0.2702 1\n P P16 1 0.3579 0.8810 0.9058 1\n P P17 1 0.1421 0.8810 0.4058 1\n P P18 1 0.6057 0.6223 0.6474 1\n P P19 1 0.8943 0.6223 0.1474 1\n P P20 1 0.1057 0.3777 0.8526 1\n P P21 1 0.3943 0.3777 0.3526 1\n P P22 1 0.8579 0.1190 0.5942 1\n P P23 1 0.6421 0.1190 0.0942 1\n O O24 1 0.2039 0.9601 0.5389 1\n O O25 1 0.9282 0.8973 0.6443 1\n O O26 1 0.2961 0.9601 0.0389 1\n O O27 1 0.5718 0.8973 0.1443 1\n O O28 1 0.2728 0.8072 0.7958 1\n O O29 1 0.5392 0.8653 0.6305 1\n O O30 1 0.2272 0.8072 0.2958 1\n O O31 1 0.9608 0.8653 0.1305 1\n O O32 1 0.4402 0.6694 0.9411 1\n O O33 1 0.6824 0.6190 0.7783 1\n O O34 1 0.0598 0.6694 0.4411 1\n O O35 1 0.6858 0.6008 0.5208 1\n O O36 1 0.0144 0.5818 0.8418 1\n O O37 1 0.8176 0.6190 0.2783 1\n O O38 1 0.8142 0.6008 0.0208 1\n O O39 1 0.4856 0.5818 0.3418 1\n O O40 1 0.5144 0.4182 0.6582 1\n O O41 1 0.1858 0.3992 0.9792 1\n O O42 1 0.1824 0.3810 0.7217 1\n O O43 1 0.9856 0.4182 0.1582 1\n O O44 1 0.3142 0.3992 0.4792 1\n O O45 1 0.9402 0.3306 0.5589 1\n O O46 1 0.3176 0.3810 0.2217 1\n O O47 1 0.5598 0.3306 0.0589 1\n O O48 1 0.0392 0.1347 0.8695 1\n O O49 1 0.7728 0.1928 0.7042 1\n O O50 1 0.4608 0.1347 0.3695 1\n O O51 1 0.7272 0.1928 0.2042 1\n O O52 1 0.4282 0.1027 0.8557 1\n O O53 1 0.7039 0.0399 0.9611 1\n O O54 1 0.0718 0.1027 0.3557 1\n O O55 1 0.7961 0.0399 0.4611 1\n", + "output": "data_image0\n_chemical_formula_structural Li8V8P8O31\n_chemical_formula_sum \"Li8 V8 P8 O31\"\n_cell_length_a 11.2222\n_cell_length_b 5.7076\n_cell_length_c 9.9769\n_cell_angle_alpha 88.0167\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8899 0.9189 0.9301 1.0000\n Li Li2 1.0000 0.6101 0.9189 0.4301 1.0000\n Li Li3 1.0000 0.3400 0.5418 0.6702 1.0000\n Li Li4 1.0000 0.1600 0.5418 0.1702 1.0000\n Li Li5 1.0000 0.8400 0.4582 0.8298 1.0000\n Li Li6 1.0000 0.6600 0.4582 0.3298 1.0000\n Li Li7 1.0000 0.3899 0.0811 0.5699 1.0000\n Li Li8 1.0000 0.1101 0.0811 0.0699 1.0000\n V V1 1.0000 0.0996 0.8684 0.7298 1.0000\n V V2 1.0000 0.4004 0.8684 0.2298 1.0000\n V V3 1.0000 0.6288 0.6690 0.9839 1.0000\n V V4 1.0000 0.8712 0.6690 0.4839 1.0000\n V V5 1.0000 0.1288 0.3310 0.5161 1.0000\n V V6 1.0000 0.3712 0.3310 0.0161 1.0000\n V V7 1.0000 0.5996 0.1316 0.7702 1.0000\n V V8 1.0000 0.9004 0.1316 0.2702 1.0000\n P P1 1.0000 0.3579 0.8810 0.9058 1.0000\n P P2 1.0000 0.1421 0.8810 0.4058 1.0000\n P P3 1.0000 0.6057 0.6223 0.6474 1.0000\n P P4 1.0000 0.8943 0.6223 0.1474 1.0000\n P P5 1.0000 0.1057 0.3777 0.8526 1.0000\n P P6 1.0000 0.3943 0.3777 0.3526 1.0000\n P P7 1.0000 0.8579 0.1190 0.5942 1.0000\n P P8 1.0000 0.6421 0.1190 0.0942 1.0000\n O O1 1.0000 0.2039 0.9601 0.5389 1.0000\n O O2 1.0000 0.9282 0.8973 0.6443 1.0000\n O O3 1.0000 0.2961 0.9601 0.0389 1.0000\n O O4 1.0000 0.5718 0.8973 0.1443 1.0000\n O O5 1.0000 0.2728 0.8072 0.7958 1.0000\n O O6 1.0000 0.5392 0.8653 0.6305 1.0000\n O O7 1.0000 0.9608 0.8653 0.1305 1.0000\n O O8 1.0000 0.4402 0.6694 0.9411 1.0000\n O O9 1.0000 0.6824 0.6190 0.7783 1.0000\n O O10 1.0000 0.0598 0.6694 0.4411 1.0000\n O O11 1.0000 0.6858 0.6008 0.5208 1.0000\n O O12 1.0000 0.0144 0.5818 0.8418 1.0000\n O O13 1.0000 0.8176 0.6190 0.2783 1.0000\n O O14 1.0000 0.8142 0.6008 0.0208 1.0000\n O O15 1.0000 0.4856 0.5818 0.3418 1.0000\n O O16 1.0000 0.5144 0.4182 0.6582 1.0000\n O O17 1.0000 0.1858 0.3992 0.9792 1.0000\n O O18 1.0000 0.1824 0.3810 0.7217 1.0000\n O O19 1.0000 0.9856 0.4182 0.1582 1.0000\n O O20 1.0000 0.3142 0.3992 0.4792 1.0000\n O O21 1.0000 0.9402 0.3306 0.5589 1.0000\n O O22 1.0000 0.3176 0.3810 0.2217 1.0000\n O O23 1.0000 0.5598 0.3306 0.0589 1.0000\n O O24 1.0000 0.0392 0.1347 0.8695 1.0000\n O O25 1.0000 0.7728 0.1928 0.7042 1.0000\n O O26 1.0000 0.4608 0.1347 0.3695 1.0000\n O O27 1.0000 0.7272 0.1928 0.2042 1.0000\n O O28 1.0000 0.4282 0.1027 0.8557 1.0000\n O O29 1.0000 0.7039 0.0399 0.9611 1.0000\n O O30 1.0000 0.0718 0.1027 0.3557 1.0000\n O O31 1.0000 0.7961 0.0399 0.4611 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Fe3(Si3O8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0203\n_cell_length_b 9.7535\n_cell_length_c 10.2941\n_cell_angle_alpha 80.0030\n_cell_angle_beta 70.3255\n_cell_angle_gamma 82.5003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe3(Si3O8)2\n_chemical_formula_sum 'Li4 Fe6 Si12 O32'\n_cell_volume 651.6561\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8587 0.8882 0.4689 1\n Li Li1 1 0.8363 0.5787 0.8146 1\n Li Li2 1 0.1637 0.4213 0.1854 1\n Li Li3 1 0.1413 0.1118 0.5311 1\n Fe Fe4 1 0.4205 0.8578 0.4737 1\n Fe Fe5 1 0.8494 0.8926 0.0905 1\n Fe Fe6 1 0.3476 0.8765 0.1106 1\n Fe Fe7 1 0.6524 0.1235 0.8894 1\n Fe Fe8 1 0.1506 0.1074 0.9095 1\n Fe Fe9 1 0.5795 0.1422 0.5263 1\n Si Si10 1 0.9945 0.8610 0.7582 1\n Si Si11 1 0.5487 0.8670 0.7670 1\n Si Si12 1 0.2173 0.6797 0.9333 1\n Si Si13 1 0.2527 0.6171 0.3498 1\n Si Si14 1 0.6447 0.6000 0.1344 1\n Si Si15 1 0.7923 0.5989 0.3868 1\n Si Si16 1 0.2077 0.4011 0.6132 1\n Si Si17 1 0.3553 0.4000 0.8656 1\n Si Si18 1 0.7473 0.3829 0.6502 1\n Si Si19 1 0.7827 0.3203 0.0667 1\n Si Si20 1 0.4513 0.1330 0.2330 1\n Si Si21 1 0.0055 0.1390 0.2418 1\n O O22 1 0.9457 0.9773 0.8665 1\n O O23 1 0.4511 0.9750 0.8828 1\n O O24 1 0.1346 0.9124 0.6026 1\n O O25 1 0.5415 0.9338 0.6143 1\n O O26 1 0.7874 0.8083 0.7467 1\n O O27 1 0.0712 0.7084 0.8336 1\n O O28 1 0.2687 0.7824 0.3415 1\n O O29 1 0.4424 0.7185 0.8294 1\n O O30 1 0.6518 0.7617 0.0703 1\n O O31 1 0.7147 0.7588 0.4076 1\n O O32 1 0.1325 0.7674 0.0627 1\n O O33 1 0.2410 0.5077 0.9832 1\n O O34 1 0.2424 0.4431 0.7491 1\n O O35 1 0.0396 0.5668 0.3488 1\n O O36 1 0.4074 0.5609 0.2049 1\n O O37 1 0.3050 0.5213 0.4824 1\n O O38 1 0.6950 0.4787 0.5176 1\n O O39 1 0.5926 0.4391 0.7951 1\n O O40 1 0.9604 0.4332 0.6512 1\n O O41 1 0.7576 0.5569 0.2509 1\n O O42 1 0.7590 0.4923 0.0168 1\n O O43 1 0.8675 0.2326 0.9373 1\n O O44 1 0.2853 0.2412 0.5924 1\n O O45 1 0.3482 0.2383 0.9297 1\n O O46 1 0.5576 0.2815 0.1706 1\n O O47 1 0.7313 0.2176 0.6585 1\n O O48 1 0.9288 0.2916 0.1664 1\n O O49 1 0.2126 0.1917 0.2533 1\n O O50 1 0.4585 0.0662 0.3857 1\n O O51 1 0.8654 0.0876 0.3974 1\n O O52 1 0.5489 0.0250 0.1172 1\n O O53 1 0.0543 0.0227 0.1335 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe6Si12O31\n_chemical_formula_sum \"Li4 Fe6 Si12 O31\"\n_cell_length_a 7.0203\n_cell_length_b 9.7535\n_cell_length_c 10.2941\n_cell_angle_alpha 80.0030\n_cell_angle_beta 70.3255\n_cell_angle_gamma 82.5003\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8587 0.8882 0.4689 1.0000\n Li Li2 1.0000 0.8363 0.5787 0.8146 1.0000\n Li Li3 1.0000 0.1637 0.4213 0.1854 1.0000\n Li Li4 1.0000 0.1413 0.1118 0.5311 1.0000\n Fe Fe1 1.0000 0.4205 0.8578 0.4737 1.0000\n Fe Fe2 1.0000 0.8494 0.8926 0.0905 1.0000\n Fe Fe3 1.0000 0.3476 0.8765 0.1106 1.0000\n Fe Fe4 1.0000 0.6524 0.1235 0.8894 1.0000\n Fe Fe5 1.0000 0.1506 0.1074 0.9095 1.0000\n Fe Fe6 1.0000 0.5795 0.1422 0.5263 1.0000\n Si Si1 1.0000 0.9945 0.8610 0.7582 1.0000\n Si Si2 1.0000 0.5487 0.8670 0.7670 1.0000\n Si Si3 1.0000 0.2173 0.6797 0.9333 1.0000\n Si Si4 1.0000 0.2527 0.6171 0.3498 1.0000\n Si Si5 1.0000 0.6447 0.6000 0.1344 1.0000\n Si Si6 1.0000 0.7923 0.5989 0.3868 1.0000\n Si Si7 1.0000 0.2077 0.4011 0.6132 1.0000\n Si Si8 1.0000 0.3553 0.4000 0.8656 1.0000\n Si Si9 1.0000 0.7473 0.3829 0.6502 1.0000\n Si Si10 1.0000 0.7827 0.3203 0.0667 1.0000\n Si Si11 1.0000 0.4513 0.1330 0.2330 1.0000\n Si Si12 1.0000 0.0055 0.1390 0.2418 1.0000\n O O1 1.0000 0.9457 0.9773 0.8665 1.0000\n O O2 1.0000 0.1346 0.9124 0.6026 1.0000\n O O3 1.0000 0.5415 0.9338 0.6143 1.0000\n O O4 1.0000 0.7874 0.8083 0.7467 1.0000\n O O5 1.0000 0.0712 0.7084 0.8336 1.0000\n O O6 1.0000 0.2687 0.7824 0.3415 1.0000\n O O7 1.0000 0.4424 0.7185 0.8294 1.0000\n O O8 1.0000 0.6518 0.7617 0.0703 1.0000\n O O9 1.0000 0.7147 0.7588 0.4076 1.0000\n O O10 1.0000 0.1325 0.7674 0.0627 1.0000\n O O11 1.0000 0.2410 0.5077 0.9832 1.0000\n O O12 1.0000 0.2424 0.4431 0.7491 1.0000\n O O13 1.0000 0.0396 0.5668 0.3488 1.0000\n O O14 1.0000 0.4074 0.5609 0.2049 1.0000\n O O15 1.0000 0.3050 0.5213 0.4824 1.0000\n O O16 1.0000 0.6950 0.4787 0.5176 1.0000\n O O17 1.0000 0.5926 0.4391 0.7951 1.0000\n O O18 1.0000 0.9604 0.4332 0.6512 1.0000\n O O19 1.0000 0.7576 0.5569 0.2509 1.0000\n O O20 1.0000 0.7590 0.4923 0.0168 1.0000\n O O21 1.0000 0.8675 0.2326 0.9373 1.0000\n O O22 1.0000 0.2852 0.2412 0.5924 1.0000\n O O23 1.0000 0.3482 0.2383 0.9297 1.0000\n O O24 1.0000 0.5576 0.2815 0.1706 1.0000\n O O25 1.0000 0.7313 0.2176 0.6585 1.0000\n O O26 1.0000 0.9288 0.2916 0.1664 1.0000\n O O27 1.0000 0.2126 0.1917 0.2533 1.0000\n O O28 1.0000 0.4585 0.0662 0.3857 1.0000\n O O29 1.0000 0.8654 0.0876 0.3974 1.0000\n O O30 1.0000 0.5489 0.0250 0.1172 1.0000\n O O31 1.0000 0.0543 0.0227 0.1335 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiCrPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1207\n_cell_length_b 9.2487\n_cell_length_c 6.4457\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.9999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrPO4\n_chemical_formula_sum 'Li4 Cr4 P4 O16'\n_cell_volume 305.2713\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.5000 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Cr Cr4 1 0.9497 0.3619 0.2500 1\n Cr Cr5 1 0.5503 0.8619 0.2500 1\n Cr Cr6 1 0.4496 0.1380 0.7500 1\n Cr Cr7 1 0.0504 0.6380 0.7500 1\n P P8 1 0.4634 0.1884 0.2500 1\n P P9 1 0.9634 0.3116 0.7500 1\n P P10 1 0.0366 0.6884 0.2500 1\n P P11 1 0.5366 0.8116 0.7500 1\n O O12 1 0.7637 0.1596 0.2500 1\n O O13 1 0.2637 0.3404 0.7500 1\n O O14 1 0.7363 0.6596 0.2500 1\n O O15 1 0.2363 0.8404 0.7500 1\n O O16 1 0.9029 0.1464 0.7500 1\n O O17 1 0.4028 0.3536 0.2500 1\n O O18 1 0.5971 0.6464 0.7500 1\n O O19 1 0.0972 0.8536 0.2500 1\n O O20 1 0.3404 0.1142 0.0568 1\n O O21 1 0.3404 0.1142 0.4432 1\n O O22 1 0.8404 0.3858 0.9432 1\n O O23 1 0.8404 0.3858 0.5568 1\n O O24 1 0.1596 0.6142 0.0568 1\n O O25 1 0.1596 0.6142 0.4432 1\n O O26 1 0.6596 0.8858 0.5568 1\n O O27 1 0.6596 0.8858 0.9432 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr4P4O15\n_chemical_formula_sum \"Li4 Cr4 P4 O15\"\n_cell_length_a 5.1207\n_cell_length_b 9.2487\n_cell_length_c 6.4457\n_cell_angle_alpha 90.0002\n_cell_angle_beta 90.0000\n_cell_angle_gamma 89.9999\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 1e-06 1.0000\n Li Li2 1.0000 0.0000 8e-06 0.5000 1.0000\n Li Li3 1.0000 0.5000 0.5000 2e-06 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Cr Cr1 1.0000 0.9497 0.3619 0.2500 1.0000\n Cr Cr2 1.0000 0.5503 0.8619 0.2500 1.0000\n Cr Cr3 1.0000 0.4496 0.1380 0.7500 1.0000\n Cr Cr4 1.0000 0.0504 0.6380 0.7500 1.0000\n P P1 1.0000 0.4634 0.1884 0.2500 1.0000\n P P2 1.0000 0.9634 0.3116 0.7500 1.0000\n P P3 1.0000 0.0366 0.6884 0.2500 1.0000\n P P4 1.0000 0.5366 0.8116 0.7500 1.0000\n O O1 1.0000 0.7637 0.1596 0.2500 1.0000\n O O2 1.0000 0.2637 0.3404 0.7500 1.0000\n O O3 1.0000 0.7363 0.6596 0.2500 1.0000\n O O4 1.0000 0.2363 0.8404 0.7500 1.0000\n O O5 1.0000 0.9029 0.1464 0.7500 1.0000\n O O6 1.0000 0.4028 0.3536 0.2500 1.0000\n O O7 1.0000 0.5971 0.6464 0.7500 1.0000\n O O8 1.0000 0.0972 0.8536 0.2500 1.0000\n O O9 1.0000 0.3404 0.1142 0.0568 1.0000\n O O10 1.0000 0.3404 0.1142 0.4432 1.0000\n O O11 1.0000 0.8404 0.3858 0.9432 1.0000\n O O12 1.0000 0.8404 0.3858 0.5568 1.0000\n O O13 1.0000 0.1596 0.6142 0.0568 1.0000\n O O14 1.0000 0.1596 0.6142 0.4432 1.0000\n O O15 1.0000 0.6596 0.8858 0.9432 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cr(SO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8967\n_cell_length_b 8.8967\n_cell_length_c 8.8967\n_cell_angle_alpha 56.0040\n_cell_angle_beta 56.0040\n_cell_angle_gamma 56.0040\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(SO4)2\n_chemical_formula_sum 'Cr3 S6 O24'\n_cell_volume 451.8390\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.3555 0.3555 0.3555 1\n Cr Cr1 1 0.6451 0.6451 0.6451 1\n Cr Cr2 1 0.8498 0.8498 0.8498 1\n S S3 1 0.4688 0.7455 0.0378 1\n S S4 1 0.7455 0.0378 0.4688 1\n S S5 1 0.0378 0.4688 0.7455 1\n S S6 1 0.9597 0.5359 0.2536 1\n S S7 1 0.2536 0.9597 0.5359 1\n S S8 1 0.5359 0.2536 0.9597 1\n O O9 1 0.5164 0.2958 0.1108 1\n O O10 1 0.1108 0.5164 0.2958 1\n O O11 1 0.3378 0.9453 0.0014 1\n O O12 1 0.2958 0.1108 0.5164 1\n O O13 1 0.6608 0.7136 0.0224 1\n O O14 1 0.3905 0.6095 0.2322 1\n O O15 1 0.6095 0.2322 0.3905 1\n O O16 1 0.9453 0.0014 0.3378 1\n O O17 1 0.2322 0.3905 0.6095 1\n O O18 1 0.9784 0.6783 0.0516 1\n O O19 1 0.9675 0.3518 0.2868 1\n O O20 1 0.2868 0.9675 0.3518 1\n O O21 1 0.7136 0.0224 0.6608 1\n O O22 1 0.0224 0.6608 0.7136 1\n O O23 1 0.0014 0.3378 0.9453 1\n O O24 1 0.7618 0.6259 0.3871 1\n O O25 1 0.0516 0.9784 0.6783 1\n O O26 1 0.3871 0.7618 0.6259 1\n O O27 1 0.6259 0.3871 0.7618 1\n O O28 1 0.3518 0.2868 0.9675 1\n O O29 1 0.6807 0.8931 0.5010 1\n O O30 1 0.6783 0.0516 0.9784 1\n O O31 1 0.8931 0.5010 0.6807 1\n O O32 1 0.5010 0.6807 0.8931 1\n", + "output": "data_image0\n_chemical_formula_structural Cr3S6O23\n_chemical_formula_sum \"Cr3 S6 O23\"\n_cell_length_a 8.8967\n_cell_length_b 8.8967\n_cell_length_c 8.8967\n_cell_angle_alpha 56.0040\n_cell_angle_beta 56.0040\n_cell_angle_gamma 56.0040\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.3555 0.3555 0.3555 1.0000\n Cr Cr2 1.0000 0.6451 0.6451 0.6451 1.0000\n Cr Cr3 1.0000 0.8498 0.8498 0.8498 1.0000\n S S1 1.0000 0.4688 0.7455 0.0378 1.0000\n S S2 1.0000 0.7455 0.0378 0.4688 1.0000\n S S3 1.0000 0.0378 0.4688 0.7455 1.0000\n S S4 1.0000 0.9597 0.5359 0.2536 1.0000\n S S5 1.0000 0.2536 0.9597 0.5359 1.0000\n S S6 1.0000 0.5359 0.2536 0.9597 1.0000\n O O1 1.0000 0.5164 0.2958 0.1108 1.0000\n O O2 1.0000 0.3378 0.9453 0.0014 1.0000\n O O3 1.0000 0.2958 0.1108 0.5164 1.0000\n O O4 1.0000 0.6608 0.7136 0.0224 1.0000\n O O5 1.0000 0.3905 0.6095 0.2322 1.0000\n O O6 1.0000 0.6095 0.2322 0.3905 1.0000\n O O7 1.0000 0.9453 0.0014 0.3378 1.0000\n O O8 1.0000 0.2322 0.3905 0.6095 1.0000\n O O9 1.0000 0.9784 0.6783 0.0516 1.0000\n O O10 1.0000 0.9675 0.3518 0.2868 1.0000\n O O11 1.0000 0.2868 0.9675 0.3518 1.0000\n O O12 1.0000 0.7136 0.0224 0.6608 1.0000\n O O13 1.0000 0.0224 0.6608 0.7136 1.0000\n O O14 1.0000 0.0014 0.3378 0.9453 1.0000\n O O15 1.0000 0.7618 0.6259 0.3870 1.0000\n O O16 1.0000 0.0516 0.9784 0.6783 1.0000\n O O17 1.0000 0.3871 0.7618 0.6259 1.0000\n O O18 1.0000 0.6259 0.3871 0.7618 1.0000\n O O19 1.0000 0.3518 0.2868 0.9675 1.0000\n O O20 1.0000 0.6807 0.8931 0.5010 1.0000\n O O21 1.0000 0.6783 0.0516 0.9784 1.0000\n O O22 1.0000 0.8931 0.5010 0.6807 1.0000\n O O23 1.0000 0.5010 0.6807 0.8931 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 25 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3Fe(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8804\n_cell_length_b 9.0847\n_cell_length_c 14.7966\n_cell_angle_alpha 76.3668\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Fe(PO4)2\n_chemical_formula_sum 'Li12 Fe4 P8 O32'\n_cell_volume 637.5500\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7464 0.8920 0.9235 1\n Li Li1 1 0.7536 0.8920 0.4235 1\n Li Li2 1 0.3472 0.7337 0.5092 1\n Li Li3 1 0.1528 0.7337 0.0092 1\n Li Li4 1 0.8641 0.6002 0.6544 1\n Li Li5 1 0.6359 0.6002 0.1544 1\n Li Li6 1 0.3641 0.3998 0.8456 1\n Li Li7 1 0.1359 0.3998 0.3456 1\n Li Li8 1 0.6528 0.2663 0.4908 1\n Li Li9 1 0.8472 0.2663 0.9908 1\n Li Li10 1 0.2464 0.1080 0.5765 1\n Li Li11 1 0.2536 0.1080 0.0765 1\n Fe Fe12 1 0.2086 0.8107 0.7927 1\n Fe Fe13 1 0.2914 0.8107 0.2927 1\n Fe Fe14 1 0.7086 0.1893 0.7073 1\n Fe Fe15 1 0.7914 0.1893 0.2073 1\n P P16 1 0.7504 0.9325 0.6276 1\n P P17 1 0.7496 0.9325 0.1276 1\n P P18 1 0.7739 0.5939 0.8566 1\n P P19 1 0.7261 0.5939 0.3566 1\n P P20 1 0.2739 0.4061 0.6434 1\n P P21 1 0.2261 0.4061 0.1434 1\n P P22 1 0.2504 0.0675 0.8724 1\n P P23 1 0.2496 0.0675 0.3724 1\n O O24 1 0.5260 0.9672 0.6967 1\n O O25 1 0.9740 0.9672 0.1967 1\n O O26 1 0.3548 0.9022 0.9160 1\n O O27 1 0.1452 0.9022 0.4160 1\n O O28 1 0.6379 0.8487 0.5579 1\n O O29 1 0.8621 0.8487 0.0579 1\n O O30 1 0.9977 0.8404 0.6768 1\n O O31 1 0.5023 0.8404 0.1768 1\n O O32 1 0.5030 0.6726 0.8138 1\n O O33 1 0.9309 0.7167 0.8980 1\n O O34 1 0.9970 0.6726 0.3138 1\n O O35 1 0.5691 0.7167 0.3980 1\n O O36 1 0.1879 0.5510 0.5736 1\n O O37 1 0.3121 0.5510 0.0736 1\n O O38 1 0.9747 0.5642 0.7841 1\n O O39 1 0.4747 0.4358 0.7159 1\n O O40 1 0.5253 0.5642 0.2841 1\n O O41 1 0.0253 0.4358 0.2159 1\n O O42 1 0.6879 0.4490 0.9264 1\n O O43 1 0.8121 0.4490 0.4264 1\n O O44 1 0.4309 0.2833 0.6020 1\n O O45 1 0.0030 0.3274 0.6862 1\n O O46 1 0.0691 0.2833 0.1020 1\n O O47 1 0.4970 0.3274 0.1862 1\n O O48 1 0.4977 0.1596 0.8232 1\n O O49 1 0.0023 0.1596 0.3232 1\n O O50 1 0.1379 0.1513 0.9421 1\n O O51 1 0.3621 0.1513 0.4421 1\n O O52 1 0.8548 0.0978 0.5840 1\n O O53 1 0.6452 0.0978 0.0840 1\n O O54 1 0.0260 0.0328 0.8033 1\n O O55 1 0.4740 0.0328 0.3033 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Fe4P8O31\n_chemical_formula_sum \"Li12 Fe4 P8 O31\"\n_cell_length_a 4.8804\n_cell_length_b 9.0847\n_cell_length_c 14.7966\n_cell_angle_alpha 76.3668\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7464 0.8920 0.9235 1.0000\n Li Li2 1.0000 0.7536 0.8920 0.4235 1.0000\n Li Li3 1.0000 0.3472 0.7337 0.5092 1.0000\n Li Li4 1.0000 0.1528 0.7337 0.0092 1.0000\n Li Li5 1.0000 0.8641 0.6002 0.6544 1.0000\n Li Li6 1.0000 0.6359 0.6002 0.1544 1.0000\n Li Li7 1.0000 0.3641 0.3998 0.8456 1.0000\n Li Li8 1.0000 0.1359 0.3998 0.3456 1.0000\n Li Li9 1.0000 0.6528 0.2663 0.4908 1.0000\n Li Li10 1.0000 0.8472 0.2663 0.9908 1.0000\n Li Li11 1.0000 0.2464 0.1080 0.5765 1.0000\n Li Li12 1.0000 0.2536 0.1080 0.0765 1.0000\n Fe Fe1 1.0000 0.2086 0.8107 0.7927 1.0000\n Fe Fe2 1.0000 0.2914 0.8107 0.2927 1.0000\n Fe Fe3 1.0000 0.7086 0.1893 0.7073 1.0000\n Fe Fe4 1.0000 0.7914 0.1893 0.2073 1.0000\n P P1 1.0000 0.7504 0.9325 0.6276 1.0000\n P P2 1.0000 0.7496 0.9325 0.1276 1.0000\n P P3 1.0000 0.7739 0.5939 0.8566 1.0000\n P P4 1.0000 0.7261 0.5939 0.3566 1.0000\n P P5 1.0000 0.2739 0.4061 0.6434 1.0000\n P P6 1.0000 0.2261 0.4061 0.1434 1.0000\n P P7 1.0000 0.2504 0.0675 0.8724 1.0000\n P P8 1.0000 0.2496 0.0675 0.3724 1.0000\n O O1 1.0000 0.5260 0.9672 0.6967 1.0000\n O O2 1.0000 0.3548 0.9022 0.9160 1.0000\n O O3 1.0000 0.1452 0.9022 0.4160 1.0000\n O O4 1.0000 0.6379 0.8487 0.5579 1.0000\n O O5 1.0000 0.8621 0.8487 0.0579 1.0000\n O O6 1.0000 0.9977 0.8404 0.6768 1.0000\n O O7 1.0000 0.5023 0.8404 0.1768 1.0000\n O O8 1.0000 0.5030 0.6726 0.8138 1.0000\n O O9 1.0000 0.9309 0.7167 0.8980 1.0000\n O O10 1.0000 0.9970 0.6726 0.3138 1.0000\n O O11 1.0000 0.5691 0.7167 0.3980 1.0000\n O O12 1.0000 0.1879 0.5510 0.5736 1.0000\n O O13 1.0000 0.3121 0.5510 0.0736 1.0000\n O O14 1.0000 0.9747 0.5642 0.7841 1.0000\n O O15 1.0000 0.4747 0.4358 0.7159 1.0000\n O O16 1.0000 0.5253 0.5642 0.2841 1.0000\n O O17 1.0000 0.0253 0.4358 0.2159 1.0000\n O O18 1.0000 0.6879 0.4490 0.9264 1.0000\n O O19 1.0000 0.8121 0.4490 0.4264 1.0000\n O O20 1.0000 0.4309 0.2833 0.6020 1.0000\n O O21 1.0000 0.0030 0.3274 0.6862 1.0000\n O O22 1.0000 0.0691 0.2833 0.1020 1.0000\n O O23 1.0000 0.4970 0.3274 0.1862 1.0000\n O O24 1.0000 0.4977 0.1596 0.8232 1.0000\n O O25 1.0000 0.0023 0.1596 0.3232 1.0000\n O O26 1.0000 0.1379 0.1513 0.9421 1.0000\n O O27 1.0000 0.3621 0.1513 0.4421 1.0000\n O O28 1.0000 0.8548 0.0978 0.5840 1.0000\n O O29 1.0000 0.6452 0.0978 0.0840 1.0000\n O O30 1.0000 0.0260 0.0328 0.8033 1.0000\n O O31 1.0000 0.4740 0.0328 0.3033 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiNiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9705\n_cell_length_b 4.9705\n_cell_length_c 15.4017\n_cell_angle_alpha 86.5627\n_cell_angle_beta 86.5627\n_cell_angle_gamma 74.7939\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiPO4\n_chemical_formula_sum 'Li4 Ni4 P4 O16'\n_cell_volume 366.1443\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7861 0.6691 0.2705 1\n Li Li1 1 0.6691 0.7861 0.7705 1\n Li Li2 1 0.3309 0.2139 0.2295 1\n Li Li3 1 0.2139 0.3309 0.7295 1\n Ni Ni4 1 0.9296 0.3766 0.0885 1\n Ni Ni5 1 0.6234 0.0704 0.4115 1\n Ni Ni6 1 0.3766 0.9296 0.5885 1\n Ni Ni7 1 0.0704 0.6234 0.9115 1\n P P8 1 0.2991 0.7351 0.3772 1\n P P9 1 0.2649 0.7009 0.1228 1\n P P10 1 0.7351 0.2991 0.8772 1\n P P11 1 0.7009 0.2649 0.6228 1\n O O12 1 0.4384 0.9161 0.3110 1\n O O13 1 0.9161 0.4384 0.8110 1\n O O14 1 0.2027 0.0186 0.1310 1\n O O15 1 0.5687 0.5552 0.1439 1\n O O16 1 0.3773 0.8170 0.4663 1\n O O17 1 0.0186 0.2027 0.6310 1\n O O18 1 0.5552 0.5687 0.6439 1\n O O19 1 0.8170 0.3773 0.9663 1\n O O20 1 0.1830 0.6227 0.0337 1\n O O21 1 0.4448 0.4313 0.3561 1\n O O22 1 0.9814 0.7973 0.3690 1\n O O23 1 0.6227 0.1830 0.5337 1\n O O24 1 0.4313 0.4448 0.8561 1\n O O25 1 0.7973 0.9814 0.8690 1\n O O26 1 0.0839 0.5616 0.1890 1\n O O27 1 0.5616 0.0839 0.6890 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ni4P3O16\n_chemical_formula_sum \"Li4 Ni4 P3 O16\"\n_cell_length_a 4.9705\n_cell_length_b 4.9705\n_cell_length_c 15.4017\n_cell_angle_alpha 86.5627\n_cell_angle_beta 86.5627\n_cell_angle_gamma 74.7939\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7861 0.6691 0.2705 1.0000\n Li Li2 1.0000 0.6691 0.7861 0.7705 1.0000\n Li Li3 1.0000 0.3309 0.2139 0.2295 1.0000\n Li Li4 1.0000 0.2139 0.3309 0.7295 1.0000\n Ni Ni1 1.0000 0.9296 0.3766 0.0885 1.0000\n Ni Ni2 1.0000 0.6234 0.0704 0.4115 1.0000\n Ni Ni3 1.0000 0.3766 0.9296 0.5885 1.0000\n Ni Ni4 1.0000 0.0704 0.6234 0.9115 1.0000\n P P1 1.0000 0.2649 0.7009 0.1228 1.0000\n P P2 1.0000 0.7351 0.2991 0.8772 1.0000\n P P3 1.0000 0.7009 0.2649 0.6228 1.0000\n O O1 1.0000 0.4384 0.9161 0.3110 1.0000\n O O2 1.0000 0.9161 0.4384 0.8110 1.0000\n O O3 1.0000 0.2027 0.0186 0.1310 1.0000\n O O4 1.0000 0.5687 0.5552 0.1439 1.0000\n O O5 1.0000 0.3773 0.8170 0.4663 1.0000\n O O6 1.0000 0.0186 0.2027 0.6310 1.0000\n O O7 1.0000 0.5552 0.5687 0.6439 1.0000\n O O8 1.0000 0.8170 0.3773 0.9663 1.0000\n O O9 1.0000 0.1830 0.6227 0.0337 1.0000\n O O10 1.0000 0.4448 0.4313 0.3561 1.0000\n O O11 1.0000 0.9814 0.7973 0.3690 1.0000\n O O12 1.0000 0.6227 0.1830 0.5337 1.0000\n O O13 1.0000 0.4313 0.4448 0.8561 1.0000\n O O14 1.0000 0.7973 0.9814 0.8690 1.0000\n O O15 1.0000 0.0839 0.5616 0.1890 1.0000\n O O16 1.0000 0.5616 0.0839 0.6890 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2VOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7098\n_cell_length_b 5.7099\n_cell_length_c 5.2254\n_cell_angle_alpha 89.7324\n_cell_angle_beta 90.2669\n_cell_angle_gamma 118.0890\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VOF3\n_chemical_formula_sum 'Li4 V2 O2 F6'\n_cell_volume 150.2919\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3462 0.9593 0.7546 1\n Li Li1 1 0.0626 0.6527 0.2678 1\n Li Li2 1 0.9593 0.3462 0.7454 1\n Li Li3 1 0.6527 0.0626 0.2322 1\n V V4 1 0.6138 0.6138 0.7500 1\n V V5 1 0.3528 0.3528 0.2500 1\n O O6 1 0.2947 0.5126 0.9427 1\n O O7 1 0.5126 0.2946 0.5573 1\n F F8 1 0.7343 0.9953 0.8840 1\n F F9 1 0.9975 0.2717 0.3869 1\n F F10 1 0.4762 0.7302 0.4265 1\n F F11 1 0.7302 0.4762 0.0735 1\n F F12 1 0.9953 0.7343 0.6160 1\n F F13 1 0.2717 0.9975 0.1131 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2OF6\n_chemical_formula_sum \"Li4 V2 O1 F6\"\n_cell_length_a 5.7098\n_cell_length_b 5.7099\n_cell_length_c 5.2254\n_cell_angle_alpha 89.7324\n_cell_angle_beta 90.2669\n_cell_angle_gamma 118.0890\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3462 0.9593 0.7546 1.0000\n Li Li2 1.0000 0.0626 0.6527 0.2678 1.0000\n Li Li3 1.0000 0.9593 0.3462 0.7454 1.0000\n Li Li4 1.0000 0.6527 0.0626 0.2322 1.0000\n V V1 1.0000 0.6138 0.6138 0.7500 1.0000\n V V2 1.0000 0.3528 0.3528 0.2500 1.0000\n O O1 1.0000 0.5126 0.2946 0.5573 1.0000\n F F1 1.0000 0.7343 0.9953 0.8840 1.0000\n F F2 1.0000 0.9975 0.2717 0.3869 1.0000\n F F3 1.0000 0.4762 0.7302 0.4265 1.0000\n F F4 1.0000 0.7302 0.4762 0.0735 1.0000\n F F5 1.0000 0.9953 0.7343 0.6160 1.0000\n F F6 1.0000 0.2717 0.9975 0.1131 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 38 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFe(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.1580\n_cell_length_b 7.2812\n_cell_length_c 11.7693\n_cell_angle_alpha 54.0570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe(PO3)4\n_chemical_formula_sum 'Li4 Fe4 P16 O48'\n_cell_volume 912.8800\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2005 0.9444 0.0269 1\n Li Li1 1 0.7005 0.0556 0.4731 1\n Li Li2 1 0.2995 0.9444 0.5269 1\n Li Li3 1 0.7995 0.0556 0.9731 1\n Fe Fe4 1 0.2904 0.5454 0.4378 1\n Fe Fe5 1 0.7904 0.4546 0.0622 1\n Fe Fe6 1 0.2096 0.5454 0.9378 1\n Fe Fe7 1 0.7096 0.4546 0.5622 1\n P P8 1 0.6183 0.8191 0.2596 1\n P P9 1 0.1303 0.4192 0.6933 1\n P P10 1 0.9120 0.4583 0.7075 1\n P P11 1 0.8997 0.0690 0.2220 1\n P P12 1 0.3997 0.9310 0.2780 1\n P P13 1 0.4120 0.5417 0.7925 1\n P P14 1 0.6303 0.5808 0.8067 1\n P P15 1 0.1183 0.1809 0.2404 1\n P P16 1 0.8817 0.8191 0.7596 1\n P P17 1 0.3697 0.4192 0.1933 1\n P P18 1 0.5880 0.4583 0.2075 1\n P P19 1 0.6003 0.0690 0.7220 1\n P P20 1 0.1003 0.9310 0.7780 1\n P P21 1 0.0880 0.5417 0.2925 1\n P P22 1 0.8697 0.5808 0.3067 1\n P P23 1 0.3817 0.1809 0.7404 1\n O O24 1 0.8776 0.8114 0.2953 1\n O O25 1 0.9018 0.2129 0.8210 1\n O O26 1 0.4161 0.4011 0.7285 1\n O O27 1 0.3268 0.8306 0.2267 1\n O O28 1 0.6920 0.9638 0.1449 1\n O O29 1 0.1446 0.3690 0.8351 1\n O O30 1 0.6451 0.7309 0.4097 1\n O O31 1 0.8897 0.2180 0.0627 1\n O O32 1 0.5120 0.9524 0.2218 1\n O O33 1 0.0206 0.5289 0.6273 1\n O O34 1 0.2083 0.5650 0.5800 1\n O O35 1 0.3343 0.4346 0.9105 1\n O O36 1 0.8343 0.5654 0.5895 1\n O O37 1 0.0120 0.0476 0.2782 1\n O O38 1 0.7083 0.4350 0.9200 1\n O O39 1 0.3897 0.7820 0.4373 1\n O O40 1 0.5206 0.4711 0.8727 1\n O O41 1 0.1451 0.2691 0.0903 1\n O O42 1 0.6446 0.6310 0.6649 1\n O O43 1 0.1920 0.0362 0.3551 1\n O O44 1 0.8268 0.1694 0.2733 1\n O O45 1 0.9161 0.5989 0.7715 1\n O O46 1 0.3776 0.1886 0.2047 1\n O O47 1 0.4018 0.7871 0.6790 1\n O O48 1 0.5982 0.2129 0.3210 1\n O O49 1 0.6224 0.8114 0.7953 1\n O O50 1 0.0839 0.4011 0.2285 1\n O O51 1 0.1732 0.8306 0.7267 1\n O O52 1 0.8080 0.9638 0.6449 1\n O O53 1 0.3554 0.3690 0.3351 1\n O O54 1 0.8549 0.7309 0.9097 1\n O O55 1 0.4794 0.5289 0.1273 1\n O O56 1 0.6103 0.2180 0.5627 1\n O O57 1 0.2917 0.5650 0.0800 1\n O O58 1 0.9880 0.9524 0.7218 1\n O O59 1 0.1657 0.4346 0.4105 1\n O O60 1 0.6657 0.5654 0.0895 1\n O O61 1 0.7917 0.4350 0.4200 1\n O O62 1 0.9794 0.4711 0.3727 1\n O O63 1 0.4880 0.0476 0.7782 1\n O O64 1 0.1103 0.7820 0.9373 1\n O O65 1 0.3549 0.2691 0.5903 1\n O O66 1 0.8554 0.6310 0.1649 1\n O O67 1 0.3080 0.0362 0.8551 1\n O O68 1 0.6732 0.1694 0.7733 1\n O O69 1 0.5839 0.5989 0.2715 1\n O O70 1 0.0982 0.7871 0.1790 1\n O O71 1 0.1224 0.1886 0.7047 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe4P16O47\n_chemical_formula_sum \"Li4 Fe4 P16 O47\"\n_cell_length_a 13.1580\n_cell_length_b 7.2812\n_cell_length_c 11.7693\n_cell_angle_alpha 54.0570\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2005 0.9444 0.0269 1.0000\n Li Li2 1.0000 0.7005 0.0556 0.4731 1.0000\n Li Li3 1.0000 0.2995 0.9444 0.5269 1.0000\n Li Li4 1.0000 0.7995 0.0556 0.9731 1.0000\n Fe Fe1 1.0000 0.2904 0.5454 0.4378 1.0000\n Fe Fe2 1.0000 0.7904 0.4546 0.0622 1.0000\n Fe Fe3 1.0000 0.2096 0.5454 0.9378 1.0000\n Fe Fe4 1.0000 0.7096 0.4546 0.5622 1.0000\n P P1 1.0000 0.6183 0.8191 0.2596 1.0000\n P P2 1.0000 0.1303 0.4192 0.6933 1.0000\n P P3 1.0000 0.9120 0.4583 0.7075 1.0000\n P P4 1.0000 0.8997 0.0690 0.2220 1.0000\n P P5 1.0000 0.3997 0.9310 0.2780 1.0000\n P P6 1.0000 0.4120 0.5417 0.7925 1.0000\n P P7 1.0000 0.6303 0.5808 0.8067 1.0000\n P P8 1.0000 0.1183 0.1809 0.2404 1.0000\n P P9 1.0000 0.8817 0.8191 0.7596 1.0000\n P P10 1.0000 0.3697 0.4192 0.1933 1.0000\n P P11 1.0000 0.5880 0.4583 0.2075 1.0000\n P P12 1.0000 0.6003 0.0690 0.7220 1.0000\n P P13 1.0000 0.1003 0.9310 0.7780 1.0000\n P P14 1.0000 0.0880 0.5417 0.2925 1.0000\n P P15 1.0000 0.8697 0.5808 0.3067 1.0000\n P P16 1.0000 0.3817 0.1809 0.7404 1.0000\n O O1 1.0000 0.8776 0.8114 0.2953 1.0000\n O O2 1.0000 0.9018 0.2129 0.8210 1.0000\n O O3 1.0000 0.4161 0.4011 0.7285 1.0000\n O O4 1.0000 0.3268 0.8306 0.2267 1.0000\n O O5 1.0000 0.6920 0.9638 0.1449 1.0000\n O O6 1.0000 0.1446 0.3690 0.8351 1.0000\n O O7 1.0000 0.6451 0.7309 0.4097 1.0000\n O O8 1.0000 0.8897 0.2180 0.0627 1.0000\n O O9 1.0000 0.5120 0.9524 0.2218 1.0000\n O O10 1.0000 0.0206 0.5289 0.6273 1.0000\n O O11 1.0000 0.2083 0.5650 0.5800 1.0000\n O O12 1.0000 0.3343 0.4346 0.9105 1.0000\n O O13 1.0000 0.8343 0.5654 0.5895 1.0000\n O O14 1.0000 0.0120 0.0476 0.2782 1.0000\n O O15 1.0000 0.3897 0.7820 0.4373 1.0000\n O O16 1.0000 0.5206 0.4711 0.8727 1.0000\n O O17 1.0000 0.1451 0.2691 0.0903 1.0000\n O O18 1.0000 0.6446 0.6310 0.6649 1.0000\n O O19 1.0000 0.1920 0.0362 0.3551 1.0000\n O O20 1.0000 0.8268 0.1694 0.2733 1.0000\n O O21 1.0000 0.9161 0.5989 0.7715 1.0000\n O O22 1.0000 0.3776 0.1886 0.2047 1.0000\n O O23 1.0000 0.4018 0.7871 0.6790 1.0000\n O O24 1.0000 0.5982 0.2129 0.3210 1.0000\n O O25 1.0000 0.6224 0.8114 0.7953 1.0000\n O O26 1.0000 0.0839 0.4011 0.2285 1.0000\n O O27 1.0000 0.1732 0.8306 0.7267 1.0000\n O O28 1.0000 0.8080 0.9638 0.6449 1.0000\n O O29 1.0000 0.3554 0.3690 0.3351 1.0000\n O O30 1.0000 0.8549 0.7309 0.9097 1.0000\n O O31 1.0000 0.4794 0.5289 0.1273 1.0000\n O O32 1.0000 0.6103 0.2180 0.5627 1.0000\n O O33 1.0000 0.2917 0.5650 0.0800 1.0000\n O O34 1.0000 0.9880 0.9524 0.7218 1.0000\n O O35 1.0000 0.1657 0.4346 0.4105 1.0000\n O O36 1.0000 0.6657 0.5654 0.0895 1.0000\n O O37 1.0000 0.7917 0.4350 0.4200 1.0000\n O O38 1.0000 0.9794 0.4711 0.3727 1.0000\n O O39 1.0000 0.4880 0.0476 0.7782 1.0000\n O O40 1.0000 0.1103 0.7820 0.9373 1.0000\n O O41 1.0000 0.3549 0.2691 0.5903 1.0000\n O O42 1.0000 0.8554 0.6310 0.1649 1.0000\n O O43 1.0000 0.3080 0.0362 0.8551 1.0000\n O O44 1.0000 0.6732 0.1694 0.7733 1.0000\n O O45 1.0000 0.5839 0.5989 0.2715 1.0000\n O O46 1.0000 0.0982 0.7871 0.1790 1.0000\n O O47 1.0000 0.1224 0.1886 0.7047 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3Fe2(CO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7257\n_cell_length_b 7.1263\n_cell_length_c 8.4650\n_cell_angle_alpha 70.4181\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Fe2(CO3)4\n_chemical_formula_sum 'Li6 Fe4 C8 O24'\n_cell_volume 552.7661\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1825 0.3131 0.8129 1\n Li Li1 1 0.8925 0.2539 0.0906 1\n Li Li2 1 0.3925 0.7461 0.9094 1\n Li Li3 1 0.6825 0.6869 0.1871 1\n Li Li4 1 0.6060 0.7514 0.5932 1\n Li Li5 1 0.1060 0.2486 0.4068 1\n Fe Fe6 1 0.3692 0.2969 0.1884 1\n Fe Fe7 1 0.8692 0.7031 0.8116 1\n Fe Fe8 1 0.1327 0.7998 0.6762 1\n Fe Fe9 1 0.6327 0.2002 0.3238 1\n C C10 1 0.1119 0.4974 0.0322 1\n C C11 1 0.6119 0.5026 0.9678 1\n C C12 1 0.4839 0.5264 0.3931 1\n C C13 1 0.9839 0.4736 0.6069 1\n C C14 1 0.0141 0.0298 0.8845 1\n C C15 1 0.5141 0.9702 0.1155 1\n C C16 1 0.3853 0.9988 0.5321 1\n C C17 1 0.8853 0.0012 0.4679 1\n O O18 1 0.1581 0.3646 0.1670 1\n O O19 1 0.4805 0.4747 0.9856 1\n O O20 1 0.6982 0.4087 0.0846 1\n O O21 1 0.1982 0.5913 0.9154 1\n O O22 1 0.9805 0.5253 0.0144 1\n O O23 1 0.9755 0.3626 0.5204 1\n O O24 1 0.6581 0.6354 0.8330 1\n O O25 1 0.6071 0.4520 0.3716 1\n O O26 1 0.3786 0.4837 0.3162 1\n O O27 1 0.8786 0.5163 0.6838 1\n O O28 1 0.1071 0.5480 0.6284 1\n O O29 1 0.5221 0.8342 0.0489 1\n O O30 1 0.4755 0.6374 0.4796 1\n O O31 1 0.9048 0.9183 0.9036 1\n O O32 1 0.1190 0.0080 0.7946 1\n O O33 1 0.6190 0.9920 0.2054 1\n O O34 1 0.4048 0.0817 0.0964 1\n O O35 1 0.3412 0.8667 0.6688 1\n O O36 1 0.0221 0.1658 0.9511 1\n O O37 1 0.0172 0.9729 0.4859 1\n O O38 1 0.7993 0.9022 0.5809 1\n O O39 1 0.2993 0.0978 0.4191 1\n O O40 1 0.5172 0.0271 0.5141 1\n O O41 1 0.8412 0.1333 0.3312 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Fe4C8O23\n_chemical_formula_sum \"Li6 Fe4 C8 O23\"\n_cell_length_a 9.7257\n_cell_length_b 7.1263\n_cell_length_c 8.4650\n_cell_angle_alpha 70.4181\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1825 0.3131 0.8129 1.0000\n Li Li2 1.0000 0.8925 0.2539 0.0906 1.0000\n Li Li3 1.0000 0.3925 0.7461 0.9094 1.0000\n Li Li4 1.0000 0.6825 0.6869 0.1871 1.0000\n Li Li5 1.0000 0.6060 0.7514 0.5932 1.0000\n Li Li6 1.0000 0.1060 0.2486 0.4068 1.0000\n Fe Fe1 1.0000 0.3692 0.2969 0.1884 1.0000\n Fe Fe2 1.0000 0.8692 0.7031 0.8116 1.0000\n Fe Fe3 1.0000 0.1327 0.7998 0.6762 1.0000\n Fe Fe4 1.0000 0.6327 0.2002 0.3238 1.0000\n C C1 1.0000 0.1119 0.4974 0.0322 1.0000\n C C2 1.0000 0.6119 0.5026 0.9678 1.0000\n C C3 1.0000 0.4839 0.5264 0.3931 1.0000\n C C4 1.0000 0.9839 0.4736 0.6069 1.0000\n C C5 1.0000 0.0141 0.0298 0.8845 1.0000\n C C6 1.0000 0.5141 0.9702 0.1155 1.0000\n C C7 1.0000 0.3853 0.9988 0.5321 1.0000\n C C8 1.0000 0.8853 0.0012 0.4679 1.0000\n O O1 1.0000 0.1581 0.3646 0.1670 1.0000\n O O2 1.0000 0.4805 0.4747 0.9856 1.0000\n O O3 1.0000 0.6982 0.4087 0.0846 1.0000\n O O4 1.0000 0.1982 0.5913 0.9154 1.0000\n O O5 1.0000 0.9755 0.3626 0.5204 1.0000\n O O6 1.0000 0.6581 0.6354 0.8330 1.0000\n O O7 1.0000 0.6071 0.4520 0.3716 1.0000\n O O8 1.0000 0.3786 0.4837 0.3162 1.0000\n O O9 1.0000 0.8786 0.5163 0.6838 1.0000\n O O10 1.0000 0.1071 0.5480 0.6284 1.0000\n O O11 1.0000 0.5221 0.8342 0.0489 1.0000\n O O12 1.0000 0.4755 0.6374 0.4796 1.0000\n O O13 1.0000 0.9048 0.9183 0.9036 1.0000\n O O14 1.0000 0.1190 0.0080 0.7946 1.0000\n O O15 1.0000 0.6190 0.9920 0.2054 1.0000\n O O16 1.0000 0.4048 0.0817 0.0964 1.0000\n O O17 1.0000 0.3412 0.8667 0.6688 1.0000\n O O18 1.0000 0.0221 0.1658 0.9511 1.0000\n O O19 1.0000 0.0172 0.9729 0.4859 1.0000\n O O20 1.0000 0.7993 0.9022 0.5809 1.0000\n O O21 1.0000 0.2993 0.0978 0.4191 1.0000\n O O22 1.0000 0.5172 0.0271 0.5141 1.0000\n O O23 1.0000 0.8412 0.1333 0.3312 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2FeCu(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0485\n_cell_length_b 4.7135\n_cell_length_c 10.0807\n_cell_angle_alpha 88.7234\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeCu(PO4)2\n_chemical_formula_sum 'Li4 Fe2 Cu2 P4 O16'\n_cell_volume 287.3216\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.5000 0.0000 0.0000 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n Fe Fe4 1 0.7500 0.4787 0.7811 1\n Fe Fe5 1 0.2500 0.5213 0.2189 1\n Cu Cu6 1 0.2500 0.9485 0.7154 1\n Cu Cu7 1 0.7500 0.0515 0.2846 1\n P P8 1 0.2500 0.4193 0.9031 1\n P P9 1 0.7500 0.9207 0.5931 1\n P P10 1 0.2500 0.0793 0.4069 1\n P P11 1 0.7500 0.5807 0.0969 1\n O O12 1 0.7500 0.7078 0.9536 1\n O O13 1 0.2500 0.7496 0.8984 1\n O O14 1 0.0415 0.2940 0.8350 1\n O O15 1 0.4585 0.2940 0.8350 1\n O O16 1 0.5484 0.7756 0.6656 1\n O O17 1 0.9516 0.7756 0.6656 1\n O O18 1 0.7500 0.2442 0.5963 1\n O O19 1 0.2500 0.1938 0.5515 1\n O O20 1 0.7500 0.8062 0.4485 1\n O O21 1 0.2500 0.7558 0.4037 1\n O O22 1 0.0484 0.2244 0.3344 1\n O O23 1 0.4516 0.2244 0.3344 1\n O O24 1 0.5415 0.7060 0.1650 1\n O O25 1 0.9585 0.7060 0.1650 1\n O O26 1 0.7500 0.2504 0.1016 1\n O O27 1 0.2500 0.2922 0.0464 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe2Cu2P3O16\n_chemical_formula_sum \"Li4 Fe2 Cu2 P3 O16\"\n_cell_length_a 6.0485\n_cell_length_b 4.7135\n_cell_length_c 10.0807\n_cell_angle_alpha 88.7234\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.7500 0.4787 0.7811 1.0000\n Fe Fe2 1.0000 0.2500 0.5213 0.2189 1.0000\n Cu Cu1 1.0000 0.2500 0.9485 0.7154 1.0000\n Cu Cu2 1.0000 0.7500 0.0515 0.2846 1.0000\n P P1 1.0000 0.2500 0.4193 0.9031 1.0000\n P P2 1.0000 0.2500 0.0793 0.4069 1.0000\n P P3 1.0000 0.7500 0.5807 0.0969 1.0000\n O O1 1.0000 0.7500 0.7078 0.9536 1.0000\n O O2 1.0000 0.2500 0.7496 0.8984 1.0000\n O O3 1.0000 0.0415 0.2940 0.8350 1.0000\n O O4 1.0000 0.4585 0.2940 0.8350 1.0000\n O O5 1.0000 0.5484 0.7756 0.6656 1.0000\n O O6 1.0000 0.9516 0.7756 0.6656 1.0000\n O O7 1.0000 0.7500 0.2442 0.5963 1.0000\n O O8 1.0000 0.2500 0.1938 0.5515 1.0000\n O O9 1.0000 0.7500 0.8062 0.4485 1.0000\n O O10 1.0000 0.2500 0.7558 0.4037 1.0000\n O O11 1.0000 0.0484 0.2244 0.3344 1.0000\n O O12 1.0000 0.4516 0.2244 0.3344 1.0000\n O O13 1.0000 0.5415 0.7060 0.1650 1.0000\n O O14 1.0000 0.9585 0.7060 0.1650 1.0000\n O O15 1.0000 0.7500 0.2504 0.1016 1.0000\n O O16 1.0000 0.2500 0.2922 0.0464 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2VO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9468\n_cell_length_b 11.9279\n_cell_length_c 6.6577\n_cell_angle_alpha 77.1169\n_cell_angle_beta 77.2154\n_cell_angle_gamma 89.9975\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li8 V4 O8 F4'\n_cell_volume 222.1654\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0000 0.2558 1.0000 1\n Li Li1 1 1.0000 0.7558 1.0000 1\n Li Li2 1 0.3333 0.3275 0.3333 1\n Li Li3 1 0.3333 0.8275 0.3334 1\n Li Li4 1 0.6665 0.1788 0.6670 1\n Li Li5 1 0.6665 0.6788 0.6670 1\n Li Li6 1 0.6669 0.4045 0.6663 1\n Li Li7 1 0.6669 0.9045 0.6663 1\n V V8 1 0.9963 0.9957 0.0074 1\n V V9 1 0.3371 0.5876 0.3259 1\n V V10 1 0.9963 0.4956 0.0075 1\n V V11 1 0.3371 0.0878 0.3259 1\n O O12 1 0.5004 0.1172 0.9992 1\n O O13 1 0.5004 0.6172 0.9992 1\n O O14 1 0.8330 0.4661 0.3342 1\n O O15 1 0.8330 0.9661 0.3341 1\n O O16 1 0.5038 0.3851 0.9924 1\n O O17 1 0.5038 0.8851 0.9924 1\n O O18 1 0.8296 0.1982 0.3410 1\n O O19 1 0.8295 0.6982 0.3410 1\n F F20 1 0.1666 0.0417 0.6666 1\n F F21 1 0.1666 0.5417 0.6666 1\n F F22 1 0.1666 0.2917 0.6667 1\n F F23 1 0.1666 0.7917 0.6667 1\n", + "output": "data_image0\n_chemical_formula_structural Li7V4O8F4\n_chemical_formula_sum \"Li7 V4 O8 F4\"\n_cell_length_a 2.9468\n_cell_length_b 11.9279\n_cell_length_c 6.6577\n_cell_angle_alpha 77.1169\n_cell_angle_beta 77.2154\n_cell_angle_gamma 89.9975\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 1.0000 0.2558 1.0000 1.0000\n Li Li2 1.0000 0.3333 0.3275 0.3333 1.0000\n Li Li3 1.0000 0.3333 0.8275 0.3334 1.0000\n Li Li4 1.0000 0.6665 0.1788 0.6670 1.0000\n Li Li5 1.0000 0.6665 0.6788 0.6670 1.0000\n Li Li6 1.0000 0.6669 0.4045 0.6663 1.0000\n Li Li7 1.0000 0.6669 0.9045 0.6663 1.0000\n V V1 1.0000 0.9963 0.9957 0.0074 1.0000\n V V2 1.0000 0.3371 0.5876 0.3259 1.0000\n V V3 1.0000 0.9963 0.4956 0.0075 1.0000\n V V4 1.0000 0.3371 0.0878 0.3259 1.0000\n O O1 1.0000 0.5004 0.1172 0.9992 1.0000\n O O2 1.0000 0.5004 0.6172 0.9992 1.0000\n O O3 1.0000 0.8330 0.4661 0.3342 1.0000\n O O4 1.0000 0.8330 0.9661 0.3341 1.0000\n O O5 1.0000 0.5038 0.3851 0.9924 1.0000\n O O6 1.0000 0.5038 0.8851 0.9924 1.0000\n O O7 1.0000 0.8296 0.1982 0.3410 1.0000\n O O8 1.0000 0.8295 0.6982 0.3410 1.0000\n F F1 1.0000 0.1666 0.0417 0.6666 1.0000\n F F2 1.0000 0.1666 0.5417 0.6666 1.0000\n F F3 1.0000 0.1666 0.2917 0.6667 1.0000\n F F4 1.0000 0.1666 0.7917 0.6667 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1108\n_cell_length_b 9.4821\n_cell_length_c 14.1719\n_cell_angle_alpha 89.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe12 O12 F12'\n_cell_volume 418.0334\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.9899 0.0076 1\n Fe Fe1 1 0.0000 0.4942 0.0107 1\n Fe Fe2 1 0.5000 0.2424 0.1492 1\n Fe Fe3 1 0.5000 0.7448 0.1496 1\n Fe Fe4 1 0.0000 0.9897 0.3413 1\n Fe Fe5 1 0.0000 0.4931 0.3434 1\n Fe Fe6 1 0.5000 0.7439 0.4874 1\n Fe Fe7 1 0.5000 0.2746 0.5056 1\n Fe Fe8 1 0.0000 0.9947 0.6796 1\n Fe Fe9 1 0.0000 0.4863 0.6742 1\n Fe Fe10 1 0.5000 0.2455 0.8208 1\n Fe Fe11 1 0.5000 0.7743 0.8397 1\n O O12 1 0.5000 0.4018 0.0630 1\n O O13 1 0.5000 0.9042 0.0674 1\n O O14 1 0.0000 0.1480 0.1010 1\n O O15 1 0.0000 0.6516 0.0994 1\n O O16 1 0.5000 0.3975 0.3949 1\n O O17 1 0.5000 0.9060 0.3990 1\n O O18 1 0.0000 0.6511 0.4338 1\n O O19 1 0.0000 0.3527 0.5673 1\n O O20 1 0.5000 0.4092 0.7361 1\n O O21 1 0.5000 0.8993 0.7290 1\n O O22 1 0.0000 0.1539 0.7661 1\n O O23 1 0.0000 0.8523 0.9009 1\n F F24 1 0.0000 0.3463 0.2305 1\n F F25 1 0.0000 0.8493 0.2328 1\n F F26 1 0.5000 0.0983 0.2710 1\n F F27 1 0.5000 0.5983 0.2665 1\n F F28 1 0.0000 0.1542 0.4350 1\n F F29 1 0.0000 0.8484 0.5632 1\n F F30 1 0.5000 0.0951 0.5962 1\n F F31 1 0.5000 0.6060 0.6049 1\n F F32 1 0.0000 0.6555 0.7698 1\n F F33 1 0.0000 0.3480 0.8984 1\n F F34 1 0.5000 0.1051 0.9338 1\n F F35 1 0.5000 0.5943 0.9308 1\n", + "output": "data_image0\n_chemical_formula_structural Fe12O11F12\n_chemical_formula_sum \"Fe12 O11 F12\"\n_cell_length_a 3.1108\n_cell_length_b 9.4821\n_cell_length_c 14.1719\n_cell_angle_alpha 89.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.9899 0.0076 1.0000\n Fe Fe2 1.0000 0.0000 0.4942 0.0107 1.0000\n Fe Fe3 1.0000 0.5000 0.2424 0.1492 1.0000\n Fe Fe4 1.0000 0.5000 0.7448 0.1496 1.0000\n Fe Fe5 1.0000 0.0000 0.9897 0.3413 1.0000\n Fe Fe6 1.0000 0.0000 0.4931 0.3434 1.0000\n Fe Fe7 1.0000 0.5000 0.7439 0.4874 1.0000\n Fe Fe8 1.0000 0.5000 0.2746 0.5056 1.0000\n Fe Fe9 1.0000 0.0000 0.9947 0.6796 1.0000\n Fe Fe10 1.0000 0.0000 0.4863 0.6742 1.0000\n Fe Fe11 1.0000 0.5000 0.2455 0.8208 1.0000\n Fe Fe12 1.0000 0.5000 0.7743 0.8397 1.0000\n O O1 1.0000 0.5000 0.4018 0.0630 1.0000\n O O2 1.0000 0.5000 0.9042 0.0674 1.0000\n O O3 1.0000 0.0000 0.1480 0.1010 1.0000\n O O4 1.0000 0.0000 0.6516 0.0994 1.0000\n O O5 1.0000 0.5000 0.3975 0.3949 1.0000\n O O6 1.0000 0.0000 0.6511 0.4338 1.0000\n O O7 1.0000 0.0000 0.3527 0.5673 1.0000\n O O8 1.0000 0.5000 0.4092 0.7361 1.0000\n O O9 1.0000 0.5000 0.8993 0.7290 1.0000\n O O10 1.0000 0.0000 0.1539 0.7661 1.0000\n O O11 1.0000 0.0000 0.8523 0.9009 1.0000\n F F1 1.0000 0.0000 0.3463 0.2305 1.0000\n F F2 1.0000 0.0000 0.8493 0.2328 1.0000\n F F3 1.0000 0.5000 0.0983 0.2710 1.0000\n F F4 1.0000 0.5000 0.5983 0.2665 1.0000\n F F5 1.0000 0.0000 0.1542 0.4350 1.0000\n F F6 1.0000 0.0000 0.8484 0.5632 1.0000\n F F7 1.0000 0.5000 0.0951 0.5962 1.0000\n F F8 1.0000 0.5000 0.6060 0.6049 1.0000\n F F9 1.0000 0.0000 0.6555 0.7698 1.0000\n F F10 1.0000 0.0000 0.3480 0.8984 1.0000\n F F11 1.0000 0.5000 0.1051 0.9338 1.0000\n F F12 1.0000 0.5000 0.5943 0.9308 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2VO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1530\n_cell_length_b 7.2108\n_cell_length_c 6.5171\n_cell_angle_alpha 110.8218\n_cell_angle_beta 75.1615\n_cell_angle_gamma 89.0925\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li8 V4 O8 F4'\n_cell_volume 217.2603\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5835 0.9149 0.7495 1\n Li Li1 1 0.0831 0.4191 0.2515 1\n Li Li2 1 0.8322 0.1669 0.4999 1\n Li Li3 1 0.3352 0.6661 0.9996 1\n Li Li4 1 0.7506 0.7499 0.2516 1\n Li Li5 1 0.2495 0.2497 0.7499 1\n Li Li6 1 0.4174 0.0828 0.2492 1\n Li Li7 1 0.9163 0.5839 0.7481 1\n V V8 1 0.6413 0.3243 0.9930 1\n V V9 1 0.0245 0.0080 0.0076 1\n V V10 1 0.1453 0.8282 0.4941 1\n V V11 1 0.5244 0.5073 0.5066 1\n O O12 1 0.8304 0.6659 0.4995 1\n O O13 1 0.3336 0.1682 0.9996 1\n O O14 1 0.0849 0.9140 0.2492 1\n O O15 1 0.5816 0.4172 0.7503 1\n O O16 1 0.9170 0.0780 0.7574 1\n O O17 1 0.4143 0.5805 0.2619 1\n O O18 1 0.2485 0.7547 0.7429 1\n O O19 1 0.7537 0.2523 0.2385 1\n F F20 1 0.4816 0.9959 0.4941 1\n F F21 1 0.9773 0.4925 0.9924 1\n F F22 1 0.1878 0.3386 0.5053 1\n F F23 1 0.6861 0.8412 0.0082 1\n", + "output": "data_image0\n_chemical_formula_structural Li8V4O8F3\n_chemical_formula_sum \"Li8 V4 O8 F3\"\n_cell_length_a 5.1530\n_cell_length_b 7.2108\n_cell_length_c 6.5171\n_cell_angle_alpha 110.8218\n_cell_angle_beta 75.1615\n_cell_angle_gamma 89.0925\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5835 0.9149 0.7495 1.0000\n Li Li2 1.0000 0.0831 0.4191 0.2515 1.0000\n Li Li3 1.0000 0.8322 0.1669 0.4999 1.0000\n Li Li4 1.0000 0.3352 0.6661 0.9996 1.0000\n Li Li5 1.0000 0.7506 0.7499 0.2516 1.0000\n Li Li6 1.0000 0.2495 0.2497 0.7499 1.0000\n Li Li7 1.0000 0.4174 0.0828 0.2492 1.0000\n Li Li8 1.0000 0.9163 0.5839 0.7481 1.0000\n V V1 1.0000 0.6413 0.3243 0.9930 1.0000\n V V2 1.0000 0.0245 0.0080 0.0076 1.0000\n V V3 1.0000 0.1453 0.8282 0.4941 1.0000\n V V4 1.0000 0.5244 0.5073 0.5066 1.0000\n O O1 1.0000 0.8304 0.6659 0.4995 1.0000\n O O2 1.0000 0.3336 0.1682 0.9996 1.0000\n O O3 1.0000 0.0849 0.9140 0.2492 1.0000\n O O4 1.0000 0.5816 0.4172 0.7503 1.0000\n O O5 1.0000 0.9170 0.0780 0.7574 1.0000\n O O6 1.0000 0.4143 0.5805 0.2619 1.0000\n O O7 1.0000 0.2485 0.7547 0.7429 1.0000\n O O8 1.0000 0.7537 0.2523 0.2385 1.0000\n F F1 1.0000 0.9773 0.4925 0.9924 1.0000\n F F2 1.0000 0.1878 0.3386 0.5053 1.0000\n F F3 1.0000 0.6861 0.8412 0.0082 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 34 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn3OF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0808\n_cell_length_b 5.1196\n_cell_length_c 26.7135\n_cell_angle_alpha 90.8969\n_cell_angle_beta 90.1537\n_cell_angle_gamma 119.6717\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3OF8\n_chemical_formula_sum 'Mn12 O4 F32'\n_cell_volume 603.6251\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1955 0.8430 0.8366 1\n Mn Mn1 1 0.1542 0.8412 0.5865 1\n Mn Mn2 1 0.1892 0.8479 0.0865 1\n Mn Mn3 1 0.1540 0.8489 0.3366 1\n Mn Mn4 1 0.8045 0.1570 0.1634 1\n Mn Mn5 1 0.8460 0.1511 0.6634 1\n Mn Mn6 1 0.8458 0.1588 0.4135 1\n Mn Mn7 1 0.8108 0.1521 0.9135 1\n Mn Mn8 1 0.4838 0.4977 0.2500 1\n Mn Mn9 1 0.5162 0.5023 0.7500 1\n Mn Mn10 1 0.5000 0.5000 0.0000 1\n Mn Mn11 1 0.5000 0.5000 0.5000 1\n O O12 1 0.8843 0.8813 0.6241 1\n O O13 1 0.1157 0.1187 0.3759 1\n O O14 1 0.5045 0.8829 0.8753 1\n O O15 1 0.4955 0.1171 0.1247 1\n F F16 1 0.8815 0.8855 0.1244 1\n F F17 1 0.7676 0.8403 0.9579 1\n F F18 1 0.7761 0.8413 0.4585 1\n F F19 1 0.1185 0.1145 0.8756 1\n F F20 1 0.1485 0.2219 0.2072 1\n F F21 1 0.1813 0.2295 0.7080 1\n F F22 1 0.5008 0.8911 0.3758 1\n F F23 1 0.4992 0.1089 0.6242 1\n F F24 1 0.1593 0.4289 0.9587 1\n F F25 1 0.1681 0.4412 0.4581 1\n F F26 1 0.1071 0.5005 0.1248 1\n F F27 1 0.1088 0.4962 0.6251 1\n F F28 1 0.4258 0.1648 0.2929 1\n F F29 1 0.4481 0.1726 0.7935 1\n F F30 1 0.5600 0.2289 0.9569 1\n F F31 1 0.5742 0.2379 0.4579 1\n F F32 1 0.7601 0.4261 0.2091 1\n F F33 1 0.7820 0.4224 0.7083 1\n F F34 1 0.8929 0.4995 0.8752 1\n F F35 1 0.8912 0.5038 0.3749 1\n F F36 1 0.2324 0.1597 0.0421 1\n F F37 1 0.2239 0.1587 0.5415 1\n F F38 1 0.8319 0.5588 0.5419 1\n F F39 1 0.8407 0.5711 0.0413 1\n F F40 1 0.8515 0.7781 0.7928 1\n F F41 1 0.8187 0.7705 0.2920 1\n F F42 1 0.2180 0.5776 0.2917 1\n F F43 1 0.2399 0.5739 0.7909 1\n F F44 1 0.5519 0.8274 0.2065 1\n F F45 1 0.5742 0.8352 0.7071 1\n F F46 1 0.4258 0.7621 0.5421 1\n F F47 1 0.4400 0.7711 0.0431 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12O4F31\n_chemical_formula_sum \"Mn12 O4 F31\"\n_cell_length_a 5.0808\n_cell_length_b 5.1196\n_cell_length_c 26.7135\n_cell_angle_alpha 90.8969\n_cell_angle_beta 90.1537\n_cell_angle_gamma 119.6717\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1955 0.8430 0.8366 1.0000\n Mn Mn2 1.0000 0.1542 0.8412 0.5865 1.0000\n Mn Mn3 1.0000 0.1892 0.8479 0.0865 1.0000\n Mn Mn4 1.0000 0.1540 0.8489 0.3366 1.0000\n Mn Mn5 1.0000 0.8045 0.1570 0.1634 1.0000\n Mn Mn6 1.0000 0.8460 0.1511 0.6634 1.0000\n Mn Mn7 1.0000 0.8458 0.1588 0.4135 1.0000\n Mn Mn8 1.0000 0.8108 0.1521 0.9135 1.0000\n Mn Mn9 1.0000 0.4838 0.4977 0.2500 1.0000\n Mn Mn10 1.0000 0.5162 0.5023 0.7500 1.0000\n Mn Mn11 1.0000 0.5000 0.5000 0.0000 1.0000\n Mn Mn12 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.8843 0.8813 0.6241 1.0000\n O O2 1.0000 0.1157 0.1187 0.3759 1.0000\n O O3 1.0000 0.5045 0.8829 0.8753 1.0000\n O O4 1.0000 0.4955 0.1171 0.1247 1.0000\n F F1 1.0000 0.8815 0.8855 0.1244 1.0000\n F F2 1.0000 0.7676 0.8403 0.9579 1.0000\n F F3 1.0000 0.7761 0.8413 0.4585 1.0000\n F F4 1.0000 0.1185 0.1145 0.8756 1.0000\n F F5 1.0000 0.1485 0.2219 0.2072 1.0000\n F F6 1.0000 0.1813 0.2295 0.7080 1.0000\n F F7 1.0000 0.5008 0.8911 0.3758 1.0000\n F F8 1.0000 0.4992 0.1089 0.6242 1.0000\n F F9 1.0000 0.1593 0.4289 0.9587 1.0000\n F F10 1.0000 0.1681 0.4412 0.4581 1.0000\n F F11 1.0000 0.1071 0.5005 0.1248 1.0000\n F F12 1.0000 0.1088 0.4962 0.6251 1.0000\n F F13 1.0000 0.4258 0.1648 0.2929 1.0000\n F F14 1.0000 0.4481 0.1726 0.7935 1.0000\n F F15 1.0000 0.5600 0.2289 0.9569 1.0000\n F F16 1.0000 0.5742 0.2379 0.4579 1.0000\n F F17 1.0000 0.7601 0.4261 0.2091 1.0000\n F F18 1.0000 0.7820 0.4224 0.7083 1.0000\n F F19 1.0000 0.8912 0.5038 0.3749 1.0000\n F F20 1.0000 0.2324 0.1597 0.0421 1.0000\n F F21 1.0000 0.2239 0.1587 0.5415 1.0000\n F F22 1.0000 0.8319 0.5588 0.5419 1.0000\n F F23 1.0000 0.8407 0.5711 0.0413 1.0000\n F F24 1.0000 0.8515 0.7781 0.7928 1.0000\n F F25 1.0000 0.8187 0.7705 0.2920 1.0000\n F F26 1.0000 0.2180 0.5776 0.2917 1.0000\n F F27 1.0000 0.2399 0.5739 0.7909 1.0000\n F F28 1.0000 0.5519 0.8274 0.2065 1.0000\n F F29 1.0000 0.5742 0.8352 0.7071 1.0000\n F F30 1.0000 0.4258 0.7621 0.5421 1.0000\n F F31 1.0000 0.4400 0.7711 0.0431 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1648\n_cell_length_b 5.3842\n_cell_length_c 13.8531\n_cell_angle_alpha 100.0149\n_cell_angle_beta 89.9781\n_cell_angle_gamma 90.3006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum 'V6 O5 F19'\n_cell_volume 379.3496\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0103 0.9852 0.0001 1\n V V1 1 0.5174 0.1085 0.3309 1\n V V2 1 0.9802 0.2767 0.6642 1\n V V3 1 0.5278 0.4562 0.9966 1\n V V4 1 0.9804 0.6096 0.3311 1\n V V5 1 0.5173 0.7757 0.6642 1\n O O6 1 0.7974 0.0267 0.6408 1\n O O7 1 0.7090 0.2068 0.9754 1\n O O8 1 0.7973 0.3597 0.3078 1\n O O9 1 0.6988 0.5269 0.6410 1\n O O10 1 0.6988 0.8597 0.3076 1\n F F11 1 0.2820 0.1478 0.6938 1\n F F12 1 0.9080 0.0553 0.1216 1\n F F13 1 0.5883 0.2301 0.4534 1\n F F14 1 0.9071 0.3970 0.7864 1\n F F15 1 0.4116 0.1501 0.2150 1\n F F16 1 0.0827 0.3182 0.5477 1\n F F17 1 0.4085 0.4751 0.8803 1\n F F18 1 0.7996 0.6892 0.9732 1\n F F19 1 0.2205 0.2995 0.0272 1\n F F20 1 0.2819 0.4808 0.3611 1\n F F21 1 0.2140 0.6458 0.6942 1\n F F22 1 0.5827 0.5660 0.1211 1\n F F23 1 0.9072 0.7309 0.4533 1\n F F24 1 0.5877 0.8976 0.7867 1\n F F25 1 0.0828 0.6497 0.2145 1\n F F26 1 0.4118 0.8162 0.5481 1\n F F27 1 0.0814 0.9759 0.8768 1\n F F28 1 0.2935 0.8039 0.0250 1\n F F29 1 0.2139 0.9789 0.3610 1\n", + "output": "data_image0\n_chemical_formula_structural V6O5F18\n_chemical_formula_sum \"V6 O5 F18\"\n_cell_length_a 5.1648\n_cell_length_b 5.3842\n_cell_length_c 13.8531\n_cell_angle_alpha 100.0149\n_cell_angle_beta 89.9781\n_cell_angle_gamma 90.3006\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.0103 0.9852 0.0001 1.0000\n V V2 1.0000 0.5174 0.1085 0.3309 1.0000\n V V3 1.0000 0.9802 0.2767 0.6642 1.0000\n V V4 1.0000 0.5278 0.4562 0.9966 1.0000\n V V5 1.0000 0.9804 0.6096 0.3311 1.0000\n V V6 1.0000 0.5173 0.7757 0.6642 1.0000\n O O1 1.0000 0.7974 0.0267 0.6408 1.0000\n O O2 1.0000 0.7090 0.2068 0.9754 1.0000\n O O3 1.0000 0.7973 0.3597 0.3078 1.0000\n O O4 1.0000 0.6988 0.5269 0.6410 1.0000\n O O5 1.0000 0.6988 0.8597 0.3076 1.0000\n F F1 1.0000 0.2820 0.1478 0.6938 1.0000\n F F2 1.0000 0.9080 0.0553 0.1216 1.0000\n F F3 1.0000 0.5883 0.2301 0.4534 1.0000\n F F4 1.0000 0.9071 0.3970 0.7864 1.0000\n F F5 1.0000 0.4116 0.1501 0.2150 1.0000\n F F6 1.0000 0.0827 0.3182 0.5477 1.0000\n F F7 1.0000 0.4085 0.4751 0.8803 1.0000\n F F8 1.0000 0.7996 0.6892 0.9732 1.0000\n F F9 1.0000 0.2205 0.2995 0.0272 1.0000\n F F10 1.0000 0.2819 0.4808 0.3611 1.0000\n F F11 1.0000 0.2140 0.6458 0.6942 1.0000\n F F12 1.0000 0.9072 0.7309 0.4533 1.0000\n F F13 1.0000 0.5877 0.8976 0.7867 1.0000\n F F14 1.0000 0.0828 0.6497 0.2145 1.0000\n F F15 1.0000 0.4118 0.8162 0.5481 1.0000\n F F16 1.0000 0.0814 0.9759 0.8768 1.0000\n F F17 1.0000 0.2935 0.8039 0.0250 1.0000\n F F18 1.0000 0.2139 0.9789 0.3610 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 37 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiSb4P7O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.0068\n_cell_length_b 11.0340\n_cell_length_c 11.6097\n_cell_angle_alpha 108.3410\n_cell_angle_beta 112.6058\n_cell_angle_gamma 104.2513\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSb4P7O24\n_chemical_formula_sum 'Li2 Sb8 P14 O48'\n_cell_volume 1121.8702\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5881 0.2670 0.6277 1\n Li Li1 1 0.4119 0.7330 0.3723 1\n Sb Sb2 1 0.5011 0.9058 0.7468 1\n Sb Sb3 1 0.9871 0.3569 0.0700 1\n Sb Sb4 1 0.5234 0.6597 0.8897 1\n Sb Sb5 1 0.9827 0.8080 0.4020 1\n Sb Sb6 1 0.0173 0.1920 0.5980 1\n Sb Sb7 1 0.4766 0.3403 0.1103 1\n Sb Sb8 1 0.0129 0.6431 0.9300 1\n Sb Sb9 1 0.4989 0.0942 0.2532 1\n P P10 1 0.7856 0.7937 0.7638 1\n P P11 1 0.2023 0.6182 0.4261 1\n P P12 1 0.2119 0.9512 0.2785 1\n P P13 1 0.2607 0.0434 0.7647 1\n P P14 1 0.2558 0.3930 0.5150 1\n P P15 1 0.7398 0.1663 0.1241 1\n P P16 1 0.7400 0.5228 0.0504 1\n P P17 1 0.2600 0.4772 0.9496 1\n P P18 1 0.2602 0.8337 0.8759 1\n P P19 1 0.7442 0.6070 0.4850 1\n P P20 1 0.7393 0.9566 0.2353 1\n P P21 1 0.7881 0.0488 0.7215 1\n P P22 1 0.7977 0.3818 0.5739 1\n P P23 1 0.2144 0.2063 0.2362 1\n O O24 1 0.8434 0.1757 0.8593 1\n O O25 1 0.6199 0.9745 0.6423 1\n O O26 1 0.6537 0.0645 0.9679 1\n O O27 1 0.0890 0.2222 0.1394 1\n O O28 1 0.3619 0.7275 0.5079 1\n O O29 1 0.1655 0.5475 0.2727 1\n O O30 1 0.6648 0.5638 0.9328 1\n O O31 1 0.6666 0.7926 0.7990 1\n O O32 1 0.1906 0.5014 0.4826 1\n O O33 1 0.3720 0.0204 0.7191 1\n O O34 1 0.2959 0.3330 0.3939 1\n O O35 1 0.1497 0.0633 0.2416 1\n O O36 1 0.1580 0.9204 0.3725 1\n O O37 1 0.3975 0.4676 0.6517 1\n O O38 1 0.8401 0.4630 0.0131 1\n O O39 1 0.0994 0.6787 0.4505 1\n O O40 1 0.8711 0.2950 0.1630 1\n O O41 1 0.3320 0.1771 0.9021 1\n O O42 1 0.1909 0.9125 0.7894 1\n O O43 1 0.1364 0.2733 0.4953 1\n O O44 1 0.1319 0.0374 0.6453 1\n O O45 1 0.3526 0.7857 0.8168 1\n O O46 1 0.3824 0.5910 0.9571 1\n O O47 1 0.8270 0.6517 0.1967 1\n O O48 1 0.1730 0.3483 0.8033 1\n O O49 1 0.6176 0.4090 0.0429 1\n O O50 1 0.6474 0.2143 0.1832 1\n O O51 1 0.8681 0.9626 0.3547 1\n O O52 1 0.8636 0.7267 0.5047 1\n O O53 1 0.8091 0.0875 0.2106 1\n O O54 1 0.6680 0.8229 0.0979 1\n O O55 1 0.1289 0.7050 0.8370 1\n O O56 1 0.9006 0.3213 0.5495 1\n O O57 1 0.1599 0.5370 0.9869 1\n O O58 1 0.6025 0.5324 0.3483 1\n O O59 1 0.8419 0.0796 0.6275 1\n O O60 1 0.8503 0.9367 0.7584 1\n O O61 1 0.7041 0.6670 0.6061 1\n O O62 1 0.6280 0.9796 0.2809 1\n O O63 1 0.8094 0.4986 0.5174 1\n O O64 1 0.3334 0.2074 0.2010 1\n O O65 1 0.3352 0.4362 0.0672 1\n O O66 1 0.8345 0.4525 0.7273 1\n O O67 1 0.6381 0.2725 0.4921 1\n O O68 1 0.9110 0.7778 0.8606 1\n O O69 1 0.3463 0.9355 0.0321 1\n O O70 1 0.3801 0.0255 0.3577 1\n O O71 1 0.1566 0.8243 0.1407 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Sb8P14O47\n_chemical_formula_sum \"Li2 Sb8 P14 O47\"\n_cell_length_a 11.0068\n_cell_length_b 11.0340\n_cell_length_c 11.6097\n_cell_angle_alpha 108.3410\n_cell_angle_beta 112.6058\n_cell_angle_gamma 104.2513\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5881 0.2670 0.6277 1.0000\n Li Li2 1.0000 0.4119 0.7330 0.3723 1.0000\n Sb Sb1 1.0000 0.5011 0.9058 0.7468 1.0000\n Sb Sb2 1.0000 0.9871 0.3569 0.0700 1.0000\n Sb Sb3 1.0000 0.5234 0.6597 0.8897 1.0000\n Sb Sb4 1.0000 0.9827 0.8080 0.4020 1.0000\n Sb Sb5 1.0000 0.0173 0.1920 0.5980 1.0000\n Sb Sb6 1.0000 0.4766 0.3403 0.1103 1.0000\n Sb Sb7 1.0000 0.0129 0.6431 0.9300 1.0000\n Sb Sb8 1.0000 0.4989 0.0942 0.2532 1.0000\n P P1 1.0000 0.7856 0.7937 0.7638 1.0000\n P P2 1.0000 0.2023 0.6182 0.4261 1.0000\n P P3 1.0000 0.2119 0.9512 0.2785 1.0000\n P P4 1.0000 0.2607 0.0434 0.7647 1.0000\n P P5 1.0000 0.2558 0.3930 0.5150 1.0000\n P P6 1.0000 0.7398 0.1663 0.1241 1.0000\n P P7 1.0000 0.7400 0.5228 0.0504 1.0000\n P P8 1.0000 0.2600 0.4772 0.9496 1.0000\n P P9 1.0000 0.2602 0.8337 0.8759 1.0000\n P P10 1.0000 0.7442 0.6070 0.4850 1.0000\n P P11 1.0000 0.7393 0.9566 0.2353 1.0000\n P P12 1.0000 0.7881 0.0488 0.7215 1.0000\n P P13 1.0000 0.7977 0.3818 0.5739 1.0000\n P P14 1.0000 0.2144 0.2063 0.2362 1.0000\n O O1 1.0000 0.8434 0.1757 0.8593 1.0000\n O O2 1.0000 0.6199 0.9745 0.6423 1.0000\n O O3 1.0000 0.6537 0.0645 0.9679 1.0000\n O O4 1.0000 0.0890 0.2222 0.1394 1.0000\n O O5 1.0000 0.3619 0.7275 0.5079 1.0000\n O O6 1.0000 0.1655 0.5475 0.2727 1.0000\n O O7 1.0000 0.6648 0.5638 0.9328 1.0000\n O O8 1.0000 0.6666 0.7926 0.7990 1.0000\n O O9 1.0000 0.1906 0.5014 0.4826 1.0000\n O O10 1.0000 0.3720 0.0204 0.7191 1.0000\n O O11 1.0000 0.2959 0.3330 0.3939 1.0000\n O O12 1.0000 0.1497 0.0633 0.2416 1.0000\n O O13 1.0000 0.1580 0.9204 0.3725 1.0000\n O O14 1.0000 0.8401 0.4630 0.0131 1.0000\n O O15 1.0000 0.0994 0.6787 0.4505 1.0000\n O O16 1.0000 0.8711 0.2950 0.1630 1.0000\n O O17 1.0000 0.3320 0.1771 0.9021 1.0000\n O O18 1.0000 0.1909 0.9125 0.7894 1.0000\n O O19 1.0000 0.1364 0.2733 0.4953 1.0000\n O O20 1.0000 0.1319 0.0374 0.6453 1.0000\n O O21 1.0000 0.3526 0.7857 0.8168 1.0000\n O O22 1.0000 0.3824 0.5910 0.9571 1.0000\n O O23 1.0000 0.8270 0.6517 0.1967 1.0000\n O O24 1.0000 0.1730 0.3483 0.8033 1.0000\n O O25 1.0000 0.6176 0.4090 0.0429 1.0000\n O O26 1.0000 0.6474 0.2143 0.1832 1.0000\n O O27 1.0000 0.8681 0.9626 0.3547 1.0000\n O O28 1.0000 0.8636 0.7267 0.5047 1.0000\n O O29 1.0000 0.8091 0.0875 0.2106 1.0000\n O O30 1.0000 0.6680 0.8229 0.0979 1.0000\n O O31 1.0000 0.1289 0.7050 0.8370 1.0000\n O O32 1.0000 0.9006 0.3213 0.5495 1.0000\n O O33 1.0000 0.1599 0.5370 0.9869 1.0000\n O O34 1.0000 0.6025 0.5324 0.3483 1.0000\n O O35 1.0000 0.8420 0.0796 0.6275 1.0000\n O O36 1.0000 0.8503 0.9367 0.7584 1.0000\n O O37 1.0000 0.7041 0.6670 0.6061 1.0000\n O O38 1.0000 0.6280 0.9796 0.2809 1.0000\n O O39 1.0000 0.8094 0.4986 0.5174 1.0000\n O O40 1.0000 0.3334 0.2074 0.2010 1.0000\n O O41 1.0000 0.3352 0.4362 0.0672 1.0000\n O O42 1.0000 0.8345 0.4525 0.7273 1.0000\n O O43 1.0000 0.6381 0.2725 0.4921 1.0000\n O O44 1.0000 0.9110 0.7778 0.8606 1.0000\n O O45 1.0000 0.3463 0.9355 0.0321 1.0000\n O O46 1.0000 0.3801 0.0255 0.3577 1.0000\n O O47 1.0000 0.1566 0.8243 0.1407 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3MnP2HO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4235\n_cell_length_b 4.9599\n_cell_length_c 7.7703\n_cell_angle_alpha 76.2980\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnP2HO8\n_chemical_formula_sum 'Li6 Mn2 P4 H2 O16'\n_cell_volume 315.3996\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7935 0.0809 0.6839 1\n Li Li1 1 0.6400 0.1352 0.3881 1\n Li Li2 1 0.1400 0.8648 0.6119 1\n Li Li3 1 0.2935 0.9191 0.3161 1\n Li Li4 1 0.8465 0.6099 0.9443 1\n Li Li5 1 0.3465 0.3901 0.0557 1\n Mn Mn6 1 0.4965 0.7505 0.7481 1\n Mn Mn7 1 0.9965 0.2495 0.2519 1\n P P8 1 0.6425 0.1157 0.0262 1\n P P9 1 0.1425 0.8843 0.9738 1\n P P10 1 0.8577 0.6227 0.5292 1\n P P11 1 0.3577 0.3773 0.4708 1\n H H12 1 0.4996 0.7030 0.2423 1\n H H13 1 0.9996 0.2970 0.7577 1\n O O14 1 0.4805 0.1742 0.5732 1\n O O15 1 0.7951 0.2412 0.0860 1\n O O16 1 0.1848 0.0865 0.0936 1\n O O17 1 0.5537 0.9603 0.1999 1\n O O18 1 0.9805 0.8258 0.4268 1\n O O19 1 0.7085 0.7822 0.5649 1\n O O20 1 0.0537 0.0397 0.8001 1\n O O21 1 0.6848 0.9135 0.9064 1\n O O22 1 0.3222 0.6270 0.5526 1\n O O23 1 0.9281 0.4935 0.7232 1\n O O24 1 0.2951 0.7588 0.9140 1\n O O25 1 0.0341 0.6514 0.0772 1\n O O26 1 0.4281 0.5065 0.2768 1\n O O27 1 0.8222 0.3730 0.4474 1\n O O28 1 0.2085 0.2178 0.4351 1\n O O29 1 0.5341 0.3486 0.9228 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn2P4H2O15\n_chemical_formula_sum \"Li6 Mn2 P4 H2 O15\"\n_cell_length_a 8.4235\n_cell_length_b 4.9599\n_cell_length_c 7.7703\n_cell_angle_alpha 76.2980\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7935 0.0809 0.6839 1.0000\n Li Li2 1.0000 0.6400 0.1352 0.3881 1.0000\n Li Li3 1.0000 0.1400 0.8648 0.6119 1.0000\n Li Li4 1.0000 0.2935 0.9191 0.3161 1.0000\n Li Li5 1.0000 0.8465 0.6099 0.9443 1.0000\n Li Li6 1.0000 0.3465 0.3901 0.0557 1.0000\n Mn Mn1 1.0000 0.4965 0.7505 0.7481 1.0000\n Mn Mn2 1.0000 0.9965 0.2495 0.2519 1.0000\n P P1 1.0000 0.6425 0.1157 0.0262 1.0000\n P P2 1.0000 0.1425 0.8843 0.9738 1.0000\n P P3 1.0000 0.8577 0.6227 0.5292 1.0000\n P P4 1.0000 0.3577 0.3773 0.4708 1.0000\n H H1 1.0000 0.4996 0.7030 0.2423 1.0000\n H H2 1.0000 0.9996 0.2970 0.7577 1.0000\n O O1 1.0000 0.7951 0.2412 0.0860 1.0000\n O O2 1.0000 0.1848 0.0865 0.0936 1.0000\n O O3 1.0000 0.5537 0.9603 0.1999 1.0000\n O O4 1.0000 0.9805 0.8258 0.4268 1.0000\n O O5 1.0000 0.7085 0.7822 0.5649 1.0000\n O O6 1.0000 0.0537 0.0397 0.8001 1.0000\n O O7 1.0000 0.6848 0.9135 0.9064 1.0000\n O O8 1.0000 0.3222 0.6270 0.5526 1.0000\n O O9 1.0000 0.9281 0.4935 0.7232 1.0000\n O O10 1.0000 0.2951 0.7588 0.9140 1.0000\n O O11 1.0000 0.0341 0.6514 0.0772 1.0000\n O O12 1.0000 0.4281 0.5065 0.2768 1.0000\n O O13 1.0000 0.8222 0.3730 0.4474 1.0000\n O O14 1.0000 0.2085 0.2178 0.4351 1.0000\n O O15 1.0000 0.5341 0.3486 0.9228 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ag2Hg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.2631\n_cell_length_b 10.2631\n_cell_length_c 3.0904\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2Hg5\n_chemical_formula_sum 'Ag4 Hg10'\n_cell_volume 325.5149\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.6809 0.1809 0.5000 1\n Ag Ag1 1 0.1809 0.3191 0.5000 1\n Ag Ag2 1 0.8191 0.6809 0.5000 1\n Ag Ag3 1 0.3191 0.8191 0.5000 1\n Hg Hg4 1 0.5000 0.0000 0.0000 1\n Hg Hg5 1 0.2013 0.0629 0.0000 1\n Hg Hg6 1 0.9371 0.2013 0.0000 1\n Hg Hg7 1 0.4371 0.2987 0.0000 1\n Hg Hg8 1 0.7013 0.4371 0.0000 1\n Hg Hg9 1 0.0000 0.5000 0.0000 1\n Hg Hg10 1 0.2987 0.5629 0.0000 1\n Hg Hg11 1 0.5629 0.7013 0.0000 1\n Hg Hg12 1 0.0629 0.7987 0.0000 1\n Hg Hg13 1 0.7987 0.9371 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Ag4Hg9\n_chemical_formula_sum \"Ag4 Hg9\"\n_cell_length_a 10.2631\n_cell_length_b 10.2631\n_cell_length_c 3.0904\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1.0000 0.6809 0.1809 0.5000 1.0000\n Ag Ag2 1.0000 0.1809 0.3191 0.5000 1.0000\n Ag Ag3 1.0000 0.8191 0.6809 0.5000 1.0000\n Ag Ag4 1.0000 0.3191 0.8191 0.5000 1.0000\n Hg Hg1 1.0000 0.5000 0.0000 0.0000 1.0000\n Hg Hg2 1.0000 0.2013 0.0629 0.0000 1.0000\n Hg Hg3 1.0000 0.9371 0.2013 0.0000 1.0000\n Hg Hg4 1.0000 0.4371 0.2987 0.0000 1.0000\n Hg Hg5 1.0000 0.7013 0.4371 0.0000 1.0000\n Hg Hg6 1.0000 0.0000 0.5000 0.0000 1.0000\n Hg Hg7 1.0000 0.2987 0.5629 0.0000 1.0000\n Hg Hg8 1.0000 0.5629 0.7013 0.0000 1.0000\n Hg Hg9 1.0000 0.0629 0.7987 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 28 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3693\n_cell_length_b 5.5031\n_cell_length_c 15.1368\n_cell_angle_alpha 100.2969\n_cell_angle_beta 89.9451\n_cell_angle_gamma 90.6865\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V6O5F19\n_chemical_formula_sum 'V6 O5 F19'\n_cell_volume 440.0253\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.9512 0.9793 0.0042 1\n V V1 1 0.5072 0.8129 0.6671 1\n V V2 1 0.9751 0.7325 0.3362 1\n V V3 1 0.4494 0.5229 0.9957 1\n V V4 1 0.0281 0.2825 0.6643 1\n V V5 1 0.5207 0.2296 0.3353 1\n O O6 1 0.8069 0.9850 0.3596 1\n O O7 1 0.7346 0.7708 0.0174 1\n O O8 1 0.6935 0.4839 0.3579 1\n O O9 1 0.2337 0.7268 0.9828 1\n O O10 1 0.2060 0.0371 0.6451 1\n F F11 1 0.2752 0.8496 0.3072 1\n F F12 1 0.9526 0.9581 0.8861 1\n F F13 1 0.5673 0.8056 0.5517 1\n F F14 1 0.9031 0.6061 0.2234 1\n F F15 1 0.4071 0.8866 0.7799 1\n F F16 1 0.0749 0.6782 0.4425 1\n F F17 1 0.4537 0.5407 0.1136 1\n F F18 1 0.7846 0.6388 0.6898 1\n F F19 1 0.7728 0.2621 0.0200 1\n F F20 1 0.2986 0.5148 0.6422 1\n F F21 1 0.2260 0.3468 0.3058 1\n F F22 1 0.5800 0.4414 0.8868 1\n F F23 1 0.9166 0.3061 0.5566 1\n F F24 1 0.5973 0.0989 0.2235 1\n F F25 1 0.0773 0.4027 0.7789 1\n F F26 1 0.4236 0.1809 0.4426 1\n F F27 1 0.0838 0.0596 0.1129 1\n F F28 1 0.7265 0.1265 0.6910 1\n F F29 1 0.2727 0.2333 0.9797 1\n", + "output": "data_image0\n_chemical_formula_structural V6O5F18\n_chemical_formula_sum \"V6 O5 F18\"\n_cell_length_a 5.3693\n_cell_length_b 5.5031\n_cell_length_c 15.1368\n_cell_angle_alpha 100.2969\n_cell_angle_beta 89.9451\n_cell_angle_gamma 90.6865\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.9512 0.9793 0.0042 1.0000\n V V2 1.0000 0.5072 0.8129 0.6671 1.0000\n V V3 1.0000 0.9751 0.7325 0.3362 1.0000\n V V4 1.0000 0.4494 0.5229 0.9957 1.0000\n V V5 1.0000 0.0281 0.2825 0.6643 1.0000\n V V6 1.0000 0.5207 0.2296 0.3353 1.0000\n O O1 1.0000 0.8069 0.9850 0.3596 1.0000\n O O2 1.0000 0.7346 0.7708 0.0174 1.0000\n O O3 1.0000 0.6935 0.4839 0.3579 1.0000\n O O4 1.0000 0.2337 0.7268 0.9828 1.0000\n O O5 1.0000 0.2060 0.0371 0.6451 1.0000\n F F1 1.0000 0.2752 0.8496 0.3072 1.0000\n F F2 1.0000 0.9526 0.9581 0.8861 1.0000\n F F3 1.0000 0.5673 0.8056 0.5517 1.0000\n F F4 1.0000 0.9031 0.6061 0.2234 1.0000\n F F5 1.0000 0.4071 0.8866 0.7799 1.0000\n F F6 1.0000 0.0749 0.6782 0.4425 1.0000\n F F7 1.0000 0.4537 0.5407 0.1136 1.0000\n F F8 1.0000 0.7846 0.6388 0.6898 1.0000\n F F9 1.0000 0.7728 0.2621 0.0200 1.0000\n F F10 1.0000 0.2986 0.5148 0.6422 1.0000\n F F11 1.0000 0.2260 0.3468 0.3058 1.0000\n F F12 1.0000 0.5800 0.4414 0.8868 1.0000\n F F13 1.0000 0.9166 0.3061 0.5566 1.0000\n F F14 1.0000 0.5973 0.0989 0.2235 1.0000\n F F15 1.0000 0.0773 0.4027 0.7789 1.0000\n F F16 1.0000 0.4236 0.1809 0.4426 1.0000\n F F17 1.0000 0.0838 0.0596 0.1129 1.0000\n F F18 1.0000 0.2727 0.2333 0.9797 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 48 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_H9PbC3I\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7009\n_cell_length_b 10.5945\n_cell_length_c 11.5412\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H9PbC3I\n_chemical_formula_sum 'H36 Pb4 C12 I4'\n_cell_volume 819.3465\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0569 0.0241 0.4451 1\n H H1 1 0.0775 0.2194 0.0211 1\n H H2 1 0.1217 0.3389 0.6799 1\n H H3 1 0.1361 0.2300 0.8000 1\n H H4 1 0.1898 0.1764 0.6545 1\n H H5 1 0.1950 0.8382 0.5853 1\n H H6 1 0.2144 0.8867 0.9329 1\n H H7 1 0.2386 0.9841 0.3350 1\n H H8 1 0.2422 0.3274 0.0956 1\n H H9 1 0.2578 0.6726 0.5956 1\n H H10 1 0.2614 0.0159 0.8350 1\n H H11 1 0.2856 0.1133 0.4329 1\n H H12 1 0.3050 0.1618 0.0853 1\n H H13 1 0.3102 0.8236 0.1545 1\n H H14 1 0.3639 0.7700 0.3000 1\n H H15 1 0.3783 0.6611 0.1799 1\n H H16 1 0.4225 0.7806 0.5211 1\n H H17 1 0.4431 0.9759 0.9451 1\n H H18 1 0.5569 0.4759 0.5549 1\n H H19 1 0.5775 0.2806 0.9789 1\n H H20 1 0.6217 0.1611 0.3201 1\n H H21 1 0.6361 0.2700 0.2000 1\n H H22 1 0.6898 0.3236 0.3455 1\n H H23 1 0.6950 0.6618 0.4147 1\n H H24 1 0.7144 0.6133 0.0671 1\n H H25 1 0.7386 0.5159 0.6650 1\n H H26 1 0.7422 0.1726 0.9044 1\n H H27 1 0.7578 0.8274 0.4044 1\n H H28 1 0.7614 0.4841 0.1650 1\n H H29 1 0.7856 0.3867 0.5671 1\n H H30 1 0.8050 0.3382 0.9147 1\n H H31 1 0.8102 0.6764 0.8455 1\n H H32 1 0.8639 0.7300 0.7000 1\n H H33 1 0.8783 0.8389 0.8201 1\n H H34 1 0.9225 0.7194 0.4789 1\n H H35 1 0.9431 0.5241 0.0549 1\n Pb Pb36 1 0.0214 0.1933 0.2607 1\n Pb Pb37 1 0.4786 0.8067 0.7607 1\n Pb Pb38 1 0.5214 0.3067 0.7393 1\n Pb Pb39 1 0.9786 0.6933 0.2393 1\n C C40 1 0.1714 0.0600 0.3859 1\n C C41 1 0.1842 0.2311 0.0922 1\n C C42 1 0.1968 0.2557 0.7151 1\n C C43 1 0.3032 0.7443 0.2151 1\n C C44 1 0.3158 0.7689 0.5922 1\n C C45 1 0.3286 0.9400 0.8859 1\n C C46 1 0.6714 0.4400 0.6141 1\n C C47 1 0.6842 0.2689 0.9078 1\n C C48 1 0.6968 0.2443 0.2849 1\n C C49 1 0.8032 0.7557 0.7849 1\n C C50 1 0.8158 0.7311 0.4078 1\n C C51 1 0.8286 0.5600 0.1141 1\n I I52 1 0.1789 0.4361 0.3793 1\n I I53 1 0.3211 0.5639 0.8793 1\n I I54 1 0.6789 0.0639 0.6207 1\n I I55 1 0.8211 0.9361 0.1207 1\n", + "output": "data_image0\n_chemical_formula_structural H36Pb4C11I4\n_chemical_formula_sum \"H36 Pb4 C11 I4\"\n_cell_length_a 6.7009\n_cell_length_b 10.5945\n_cell_length_c 11.5412\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1.0000 0.0569 0.0241 0.4451 1.0000\n H H2 1.0000 0.0775 0.2194 0.0211 1.0000\n H H3 1.0000 0.1217 0.3389 0.6799 1.0000\n H H4 1.0000 0.1361 0.2300 0.8000 1.0000\n H H5 1.0000 0.1898 0.1764 0.6545 1.0000\n H H6 1.0000 0.1950 0.8382 0.5853 1.0000\n H H7 1.0000 0.2144 0.8867 0.9329 1.0000\n H H8 1.0000 0.2386 0.9841 0.3350 1.0000\n H H9 1.0000 0.2422 0.3274 0.0956 1.0000\n H H10 1.0000 0.2578 0.6726 0.5956 1.0000\n H H11 1.0000 0.2614 0.0159 0.8350 1.0000\n H H12 1.0000 0.2856 0.1133 0.4329 1.0000\n H H13 1.0000 0.3050 0.1618 0.0853 1.0000\n H H14 1.0000 0.3102 0.8236 0.1545 1.0000\n H H15 1.0000 0.3639 0.7700 0.3000 1.0000\n H H16 1.0000 0.3783 0.6611 0.1799 1.0000\n H H17 1.0000 0.4225 0.7806 0.5211 1.0000\n H H18 1.0000 0.4431 0.9759 0.9451 1.0000\n H H19 1.0000 0.5569 0.4759 0.5549 1.0000\n H H20 1.0000 0.5775 0.2806 0.9789 1.0000\n H H21 1.0000 0.6217 0.1611 0.3201 1.0000\n H H22 1.0000 0.6361 0.2700 0.2000 1.0000\n H H23 1.0000 0.6898 0.3236 0.3455 1.0000\n H H24 1.0000 0.6950 0.6618 0.4147 1.0000\n H H25 1.0000 0.7144 0.6133 0.0671 1.0000\n H H26 1.0000 0.7386 0.5159 0.6650 1.0000\n H H27 1.0000 0.7422 0.1726 0.9044 1.0000\n H H28 1.0000 0.7578 0.8274 0.4044 1.0000\n H H29 1.0000 0.7614 0.4841 0.1650 1.0000\n H H30 1.0000 0.7856 0.3867 0.5671 1.0000\n H H31 1.0000 0.8050 0.3382 0.9147 1.0000\n H H32 1.0000 0.8102 0.6764 0.8455 1.0000\n H H33 1.0000 0.8639 0.7300 0.7000 1.0000\n H H34 1.0000 0.8783 0.8389 0.8201 1.0000\n H H35 1.0000 0.9225 0.7194 0.4789 1.0000\n H H36 1.0000 0.9431 0.5241 0.0549 1.0000\n Pb Pb1 1.0000 0.0214 0.1933 0.2607 1.0000\n Pb Pb2 1.0000 0.4786 0.8067 0.7607 1.0000\n Pb Pb3 1.0000 0.5214 0.3067 0.7393 1.0000\n Pb Pb4 1.0000 0.9786 0.6933 0.2393 1.0000\n C C1 1.0000 0.1714 0.0600 0.3859 1.0000\n C C2 1.0000 0.1842 0.2311 0.0922 1.0000\n C C3 1.0000 0.1968 0.2557 0.7151 1.0000\n C C4 1.0000 0.3032 0.7443 0.2151 1.0000\n C C5 1.0000 0.3158 0.7689 0.5922 1.0000\n C C6 1.0000 0.3286 0.9400 0.8859 1.0000\n C C7 1.0000 0.6714 0.4400 0.6141 1.0000\n C C8 1.0000 0.6842 0.2689 0.9078 1.0000\n C C9 1.0000 0.8032 0.7557 0.7849 1.0000\n C C10 1.0000 0.8158 0.7311 0.4078 1.0000\n C C11 1.0000 0.8286 0.5600 0.1141 1.0000\n I I1 1.0000 0.1789 0.4361 0.3793 1.0000\n I I2 1.0000 0.3211 0.5639 0.8793 1.0000\n I I3 1.0000 0.6789 0.0639 0.6207 1.0000\n I I4 1.0000 0.8211 0.9361 0.1207 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li3Co2O2F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.6053\n_cell_length_b 10.6053\n_cell_length_c 10.6053\n_cell_angle_alpha 164.0076\n_cell_angle_beta 164.0076\n_cell_angle_gamma 22.6914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Co2O2F3\n_chemical_formula_sum 'Li3 Co2 O2 F3'\n_cell_volume 90.5221\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5965 0.5965 0.0000 1\n Li Li1 1 0.4035 0.4035 0.0000 1\n Li Li2 1 0.0000 0.0000 0.0000 1\n Co Co3 1 0.2069 0.2069 0.0000 1\n Co Co4 1 0.7931 0.7931 0.0000 1\n O O5 1 0.6950 0.6950 0.0000 1\n O O6 1 0.3050 0.3050 0.0000 1\n F F7 1 0.0958 0.0958 0.0000 1\n F F8 1 0.9042 0.9042 0.0000 1\n F F9 1 0.5000 0.5000 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Co2O2F3\n_chemical_formula_sum \"Li2 Co2 O2 F3\"\n_cell_length_a 10.6053\n_cell_length_b 10.6053\n_cell_length_c 10.6053\n_cell_angle_alpha 164.0076\n_cell_angle_beta 164.0076\n_cell_angle_gamma 22.6914\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4035 0.4035 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.0000 1.0000\n Co Co1 1.0000 0.2069 0.2069 0.0000 1.0000\n Co Co2 1.0000 0.7931 0.7931 0.0000 1.0000\n O O1 1.0000 0.6950 0.6950 0.0000 1.0000\n O O2 1.0000 0.3050 0.3050 0.0000 1.0000\n F F1 1.0000 0.0958 0.0958 0.0000 1.0000\n F F2 1.0000 0.9042 0.9042 0.0000 1.0000\n F F3 1.0000 0.5000 0.5000 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5MnCr3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.6820\n_cell_length_b 8.6820\n_cell_length_c 8.3953\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5MnCr3O8\n_chemical_formula_sum 'Li20 Mn4 Cr12 O32'\n_cell_volume 632.8188\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1978 0.0488 0.0568 1\n Li Li1 1 0.1472 0.8528 0.2500 1\n Li Li2 1 0.1330 0.6104 0.4830 1\n Li Li3 1 0.1104 0.3670 0.7330 1\n Li Li4 1 0.9512 0.8022 0.4432 1\n Li Li5 1 0.0488 0.1978 0.9432 1\n Li Li6 1 0.8896 0.6330 0.2330 1\n Li Li7 1 0.8670 0.3896 0.9830 1\n Li Li8 1 0.8528 0.1472 0.7500 1\n Li Li9 1 0.8022 0.9512 0.5568 1\n Li Li10 1 0.6978 0.4512 0.1932 1\n Li Li11 1 0.6104 0.1330 0.5170 1\n Li Li12 1 0.6330 0.8896 0.7670 1\n Li Li13 1 0.6472 0.6472 0.0000 1\n Li Li14 1 0.4512 0.6978 0.8068 1\n Li Li15 1 0.5488 0.3022 0.3068 1\n Li Li16 1 0.3528 0.3528 0.5000 1\n Li Li17 1 0.3670 0.1104 0.2670 1\n Li Li18 1 0.3896 0.8670 0.0170 1\n Li Li19 1 0.3022 0.5488 0.6932 1\n Mn Mn20 1 0.1191 0.1191 0.5000 1\n Mn Mn21 1 0.8809 0.8809 0.0000 1\n Mn Mn22 1 0.6191 0.3809 0.7500 1\n Mn Mn23 1 0.3809 0.6191 0.2500 1\n Cr Cr24 1 0.1291 0.8709 0.7500 1\n Cr Cr25 1 0.1210 0.3737 0.2473 1\n Cr Cr26 1 0.8790 0.6263 0.7473 1\n Cr Cr27 1 0.8709 0.1291 0.2500 1\n Cr Cr28 1 0.6210 0.1263 0.0027 1\n Cr Cr29 1 0.6291 0.6291 0.5000 1\n Cr Cr30 1 0.3709 0.3709 0.0000 1\n Cr Cr31 1 0.3790 0.8737 0.5027 1\n Cr Cr32 1 0.1263 0.6210 0.9973 1\n Cr Cr33 1 0.8737 0.3790 0.4973 1\n Cr Cr34 1 0.6263 0.8790 0.2527 1\n Cr Cr35 1 0.3737 0.1210 0.7527 1\n O O36 1 0.1222 0.6137 0.2403 1\n O O37 1 0.1373 0.1066 0.7597 1\n O O38 1 0.1334 0.3870 0.0047 1\n O O39 1 0.1457 0.8665 0.5060 1\n O O40 1 0.1130 0.6334 0.7547 1\n O O41 1 0.1066 0.1373 0.2403 1\n O O42 1 0.1137 0.3778 0.4903 1\n O O43 1 0.1335 0.8543 0.9940 1\n O O44 1 0.8665 0.1457 0.4940 1\n O O45 1 0.8863 0.6222 0.9903 1\n O O46 1 0.8934 0.8627 0.7403 1\n O O47 1 0.8870 0.3666 0.2547 1\n O O48 1 0.8543 0.1335 0.0060 1\n O O49 1 0.8666 0.6130 0.5047 1\n O O50 1 0.8627 0.8934 0.2597 1\n O O51 1 0.8778 0.3863 0.7403 1\n O O52 1 0.6222 0.8863 0.0097 1\n O O53 1 0.6373 0.3934 0.4903 1\n O O54 1 0.6457 0.6335 0.7440 1\n O O55 1 0.6334 0.1130 0.2453 1\n O O56 1 0.6066 0.3627 0.0097 1\n O O57 1 0.6130 0.8666 0.4953 1\n O O58 1 0.6137 0.1222 0.7597 1\n O O59 1 0.6335 0.6457 0.2560 1\n O O60 1 0.3665 0.3543 0.7560 1\n O O61 1 0.3863 0.8778 0.2597 1\n O O62 1 0.3870 0.1334 0.9953 1\n O O63 1 0.3934 0.6373 0.5097 1\n O O64 1 0.3666 0.8870 0.7453 1\n O O65 1 0.3543 0.3665 0.2440 1\n O O66 1 0.3627 0.6066 0.9903 1\n O O67 1 0.3778 0.1137 0.5097 1\n", + "output": "data_image0\n_chemical_formula_structural Li20Mn4Cr11O32\n_chemical_formula_sum \"Li20 Mn4 Cr11 O32\"\n_cell_length_a 8.6820\n_cell_length_b 8.6820\n_cell_length_c 8.3953\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1978 0.0488 0.0568 1.0000\n Li Li2 1.0000 0.1472 0.8528 0.2500 1.0000\n Li Li3 1.0000 0.1330 0.6104 0.4830 1.0000\n Li Li4 1.0000 0.1104 0.3670 0.7330 1.0000\n Li Li5 1.0000 0.9512 0.8022 0.4432 1.0000\n Li Li6 1.0000 0.0488 0.1978 0.9432 1.0000\n Li Li7 1.0000 0.8896 0.6330 0.2330 1.0000\n Li Li8 1.0000 0.8670 0.3896 0.9830 1.0000\n Li Li9 1.0000 0.8528 0.1472 0.7500 1.0000\n Li Li10 1.0000 0.8022 0.9512 0.5568 1.0000\n Li Li11 1.0000 0.6978 0.4512 0.1932 1.0000\n Li Li12 1.0000 0.6104 0.1330 0.5170 1.0000\n Li Li13 1.0000 0.6330 0.8896 0.7670 1.0000\n Li Li14 1.0000 0.6472 0.6472 0.0000 1.0000\n Li Li15 1.0000 0.4512 0.6978 0.8068 1.0000\n Li Li16 1.0000 0.5488 0.3022 0.3068 1.0000\n Li Li17 1.0000 0.3528 0.3528 0.5000 1.0000\n Li Li18 1.0000 0.3670 0.1104 0.2670 1.0000\n Li Li19 1.0000 0.3896 0.8670 0.0170 1.0000\n Li Li20 1.0000 0.3022 0.5488 0.6932 1.0000\n Mn Mn1 1.0000 0.1191 0.1191 0.5000 1.0000\n Mn Mn2 1.0000 0.8809 0.8809 0.0000 1.0000\n Mn Mn3 1.0000 0.6191 0.3809 0.7500 1.0000\n Mn Mn4 1.0000 0.3809 0.6191 0.2500 1.0000\n Cr Cr1 1.0000 0.1291 0.8709 0.7500 1.0000\n Cr Cr2 1.0000 0.1210 0.3737 0.2473 1.0000\n Cr Cr3 1.0000 0.8790 0.6263 0.7473 1.0000\n Cr Cr4 1.0000 0.8709 0.1291 0.2500 1.0000\n Cr Cr5 1.0000 0.6210 0.1263 0.0027 1.0000\n Cr Cr6 1.0000 0.6291 0.6291 0.5000 1.0000\n Cr Cr7 1.0000 0.3790 0.8737 0.5027 1.0000\n Cr Cr8 1.0000 0.1263 0.6210 0.9973 1.0000\n Cr Cr9 1.0000 0.8737 0.3790 0.4973 1.0000\n Cr Cr10 1.0000 0.6263 0.8790 0.2527 1.0000\n Cr Cr11 1.0000 0.3737 0.1210 0.7527 1.0000\n O O1 1.0000 0.1222 0.6137 0.2403 1.0000\n O O2 1.0000 0.1373 0.1066 0.7597 1.0000\n O O3 1.0000 0.1334 0.3870 0.0047 1.0000\n O O4 1.0000 0.1457 0.8665 0.5060 1.0000\n O O5 1.0000 0.1130 0.6334 0.7547 1.0000\n O O6 1.0000 0.1066 0.1373 0.2403 1.0000\n O O7 1.0000 0.1137 0.3778 0.4903 1.0000\n O O8 1.0000 0.1335 0.8543 0.9940 1.0000\n O O9 1.0000 0.8665 0.1457 0.4940 1.0000\n O O10 1.0000 0.8863 0.6222 0.9903 1.0000\n O O11 1.0000 0.8934 0.8627 0.7403 1.0000\n O O12 1.0000 0.8870 0.3666 0.2547 1.0000\n O O13 1.0000 0.8543 0.1335 0.0060 1.0000\n O O14 1.0000 0.8666 0.6130 0.5047 1.0000\n O O15 1.0000 0.8627 0.8934 0.2597 1.0000\n O O16 1.0000 0.8778 0.3863 0.7403 1.0000\n O O17 1.0000 0.6222 0.8863 0.0097 1.0000\n O O18 1.0000 0.6373 0.3934 0.4903 1.0000\n O O19 1.0000 0.6457 0.6335 0.7440 1.0000\n O O20 1.0000 0.6334 0.1130 0.2453 1.0000\n O O21 1.0000 0.6066 0.3627 0.0097 1.0000\n O O22 1.0000 0.6130 0.8666 0.4953 1.0000\n O O23 1.0000 0.6137 0.1222 0.7597 1.0000\n O O24 1.0000 0.6335 0.6457 0.2560 1.0000\n O O25 1.0000 0.3665 0.3543 0.7560 1.0000\n O O26 1.0000 0.3863 0.8778 0.2597 1.0000\n O O27 1.0000 0.3870 0.1334 0.9953 1.0000\n O O28 1.0000 0.3934 0.6373 0.5097 1.0000\n O O29 1.0000 0.3666 0.8870 0.7453 1.0000\n O O30 1.0000 0.3543 0.3665 0.2440 1.0000\n O O31 1.0000 0.3627 0.6066 0.9903 1.0000\n O O32 1.0000 0.3778 0.1137 0.5097 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 41 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2VCr(P2O7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2278\n_cell_length_b 7.0272\n_cell_length_c 9.7341\n_cell_angle_alpha 71.2114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VCr(P2O7)2\n_chemical_formula_sum 'Li4 V2 Cr2 P8 O28'\n_cell_volume 532.8174\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8630 0.6768 0.6615 1\n Li Li1 1 0.3630 0.3232 0.3385 1\n Li Li2 1 0.8628 0.6764 0.1617 1\n Li Li3 1 0.3628 0.3236 0.8383 1\n V V4 1 0.4995 0.7293 0.6419 1\n V V5 1 0.9995 0.2707 0.3581 1\n Cr Cr6 1 0.5002 0.7273 0.1426 1\n Cr Cr7 1 0.0002 0.2727 0.8574 1\n P P8 1 0.1798 0.5216 0.5504 1\n P P9 1 0.7846 0.0865 0.6449 1\n P P10 1 0.2846 0.9135 0.3551 1\n P P11 1 0.6798 0.4784 0.4496 1\n P P12 1 0.1806 0.5228 0.0496 1\n P P13 1 0.7831 0.0848 0.1430 1\n P P14 1 0.2831 0.9152 0.8570 1\n P P15 1 0.6806 0.4772 0.9504 1\n O O16 1 0.3223 0.8534 0.7245 1\n O O17 1 0.6969 0.8851 0.6850 1\n O O18 1 0.0365 0.4818 0.6567 1\n O O19 1 0.3440 0.5043 0.6269 1\n O O20 1 0.6783 0.6059 0.5515 1\n O O21 1 0.4349 0.9173 0.4483 1\n O O22 1 0.1524 0.7532 0.4528 1\n O O23 1 0.6524 0.2468 0.5472 1\n O O24 1 0.9349 0.0827 0.5517 1\n O O25 1 0.1783 0.3941 0.4485 1\n O O26 1 0.8440 0.4957 0.3731 1\n O O27 1 0.5365 0.5182 0.3433 1\n O O28 1 0.3242 0.8524 0.2230 1\n O O29 1 0.6933 0.8833 0.1842 1\n O O30 1 0.1969 0.1149 0.3150 1\n O O31 1 0.8223 0.1466 0.2755 1\n O O32 1 0.0383 0.4819 0.1570 1\n O O33 1 0.3460 0.5094 0.1256 1\n O O34 1 0.6797 0.6061 0.0506 1\n O O35 1 0.4336 0.9176 0.9493 1\n O O36 1 0.1514 0.7540 0.9528 1\n O O37 1 0.6514 0.2460 0.0472 1\n O O38 1 0.9336 0.0824 0.0507 1\n O O39 1 0.1797 0.3939 0.9494 1\n O O40 1 0.8460 0.4906 0.8744 1\n O O41 1 0.5383 0.5181 0.8430 1\n O O42 1 0.1933 0.1167 0.8158 1\n O O43 1 0.8242 0.1476 0.7770 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2Cr2P8O27\n_chemical_formula_sum \"Li4 V2 Cr2 P8 O27\"\n_cell_length_a 8.2278\n_cell_length_b 7.0272\n_cell_length_c 9.7341\n_cell_angle_alpha 71.2114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8630 0.6768 0.6615 1.0000\n Li Li2 1.0000 0.3630 0.3232 0.3385 1.0000\n Li Li3 1.0000 0.8628 0.6764 0.1617 1.0000\n Li Li4 1.0000 0.3628 0.3236 0.8383 1.0000\n V V1 1.0000 0.4995 0.7293 0.6419 1.0000\n V V2 1.0000 0.9995 0.2707 0.3581 1.0000\n Cr Cr1 1.0000 0.5002 0.7273 0.1426 1.0000\n Cr Cr2 1.0000 0.0002 0.2727 0.8574 1.0000\n P P1 1.0000 0.1798 0.5216 0.5504 1.0000\n P P2 1.0000 0.7846 0.0865 0.6449 1.0000\n P P3 1.0000 0.2846 0.9135 0.3551 1.0000\n P P4 1.0000 0.6798 0.4784 0.4496 1.0000\n P P5 1.0000 0.1806 0.5228 0.0496 1.0000\n P P6 1.0000 0.7831 0.0848 0.1430 1.0000\n P P7 1.0000 0.2831 0.9152 0.8570 1.0000\n P P8 1.0000 0.6806 0.4772 0.9504 1.0000\n O O1 1.0000 0.3223 0.8534 0.7245 1.0000\n O O2 1.0000 0.6969 0.8851 0.6850 1.0000\n O O3 1.0000 0.0365 0.4818 0.6567 1.0000\n O O4 1.0000 0.3440 0.5043 0.6269 1.0000\n O O5 1.0000 0.6783 0.6059 0.5515 1.0000\n O O6 1.0000 0.4349 0.9173 0.4483 1.0000\n O O7 1.0000 0.1524 0.7532 0.4528 1.0000\n O O8 1.0000 0.6524 0.2468 0.5472 1.0000\n O O9 1.0000 0.9349 0.0827 0.5517 1.0000\n O O10 1.0000 0.1783 0.3941 0.4485 1.0000\n O O11 1.0000 0.8440 0.4957 0.3731 1.0000\n O O12 1.0000 0.5365 0.5182 0.3433 1.0000\n O O13 1.0000 0.3242 0.8524 0.2230 1.0000\n O O14 1.0000 0.6933 0.8833 0.1842 1.0000\n O O15 1.0000 0.1969 0.1149 0.3150 1.0000\n O O16 1.0000 0.8223 0.1466 0.2755 1.0000\n O O17 1.0000 0.0383 0.4819 0.1570 1.0000\n O O18 1.0000 0.3460 0.5094 0.1256 1.0000\n O O19 1.0000 0.6797 0.6061 0.0506 1.0000\n O O20 1.0000 0.4336 0.9176 0.9493 1.0000\n O O21 1.0000 0.1514 0.7540 0.9528 1.0000\n O O22 1.0000 0.6514 0.2460 0.0472 1.0000\n O O23 1.0000 0.9336 0.0824 0.0507 1.0000\n O O24 1.0000 0.1797 0.3939 0.9494 1.0000\n O O25 1.0000 0.8460 0.4906 0.8744 1.0000\n O O26 1.0000 0.1933 0.1167 0.8158 1.0000\n O O27 1.0000 0.8242 0.1476 0.7770 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 56 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Si(Ag4S3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4707\n_cell_length_b 10.5768\n_cell_length_c 15.0625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si(Ag4S3)2\n_chemical_formula_sum 'Si4 Ag32 S24'\n_cell_volume 1190.1726\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2646 0.0318 0.3766 1\n Si Si1 1 0.7354 0.5318 0.6234 1\n Si Si2 1 0.2354 0.0318 0.8766 1\n Si Si3 1 0.7646 0.5318 0.1234 1\n Ag Ag4 1 0.0739 0.3628 0.9318 1\n Ag Ag5 1 0.1323 0.4771 0.7598 1\n Ag Ag6 1 0.8677 0.9771 0.2402 1\n Ag Ag7 1 0.3677 0.4771 0.2598 1\n Ag Ag8 1 0.2633 0.5451 0.0630 1\n Ag Ag9 1 0.7367 0.0451 0.9370 1\n Ag Ag10 1 0.2367 0.5451 0.5630 1\n Ag Ag11 1 0.7633 0.0451 0.4370 1\n Ag Ag12 1 0.3866 0.6903 0.4117 1\n Ag Ag13 1 0.6134 0.1903 0.5883 1\n Ag Ag14 1 0.1134 0.6903 0.9117 1\n Ag Ag15 1 0.8866 0.1903 0.0883 1\n Ag Ag16 1 0.4929 0.7947 0.2256 1\n Ag Ag17 1 0.5071 0.2947 0.7744 1\n Ag Ag18 1 0.0071 0.7947 0.7256 1\n Ag Ag19 1 0.9929 0.2947 0.2744 1\n Ag Ag20 1 0.9261 0.8628 0.0682 1\n Ag Ag21 1 0.6323 0.9771 0.7402 1\n Ag Ag22 1 0.5739 0.8628 0.5682 1\n Ag Ag23 1 0.4261 0.3628 0.4318 1\n Ag Ag24 1 0.1200 0.6903 0.2685 1\n Ag Ag25 1 0.8800 0.1903 0.7315 1\n Ag Ag26 1 0.3800 0.6903 0.7685 1\n Ag Ag27 1 0.6200 0.1903 0.2315 1\n Ag Ag28 1 0.4831 0.7696 0.0137 1\n Ag Ag29 1 0.5169 0.2696 0.9863 1\n Ag Ag30 1 0.0169 0.7696 0.5137 1\n Ag Ag31 1 0.9831 0.2696 0.4863 1\n Ag Ag32 1 0.7286 0.5134 0.3684 1\n Ag Ag33 1 0.2714 0.0134 0.6316 1\n Ag Ag34 1 0.7714 0.5134 0.8684 1\n Ag Ag35 1 0.2286 0.0134 0.1316 1\n S S36 1 0.9942 0.4107 0.1215 1\n S S37 1 0.0058 0.9107 0.8785 1\n S S38 1 0.5058 0.4107 0.6215 1\n S S39 1 0.4942 0.9107 0.3785 1\n S S40 1 0.7704 0.6485 0.0079 1\n S S41 1 0.2296 0.1485 0.9921 1\n S S42 1 0.7296 0.6485 0.5079 1\n S S43 1 0.2704 0.1485 0.4921 1\n S S44 1 0.7695 0.6524 0.2364 1\n S S45 1 0.2305 0.1524 0.7636 1\n S S46 1 0.7305 0.6524 0.7364 1\n S S47 1 0.2695 0.1524 0.2636 1\n S S48 1 0.1741 0.5136 0.3871 1\n S S49 1 0.8259 0.0136 0.6129 1\n S S50 1 0.3259 0.5136 0.8871 1\n S S51 1 0.6741 0.0136 0.1129 1\n S S52 1 0.2288 0.7763 0.1208 1\n S S53 1 0.7712 0.2763 0.8792 1\n S S54 1 0.2712 0.7763 0.6208 1\n S S55 1 0.7288 0.2763 0.3792 1\n S S56 1 0.0328 0.9116 0.3727 1\n S S57 1 0.9672 0.4116 0.6273 1\n S S58 1 0.4672 0.9116 0.8727 1\n S S59 1 0.5328 0.4116 0.1273 1\n", + "output": "data_image0\n_chemical_formula_structural Si4Ag32S23\n_chemical_formula_sum \"Si4 Ag32 S23\"\n_cell_length_a 7.4707\n_cell_length_b 10.5768\n_cell_length_c 15.0625\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1.0000 0.2646 0.0318 0.3766 1.0000\n Si Si2 1.0000 0.7354 0.5318 0.6234 1.0000\n Si Si3 1.0000 0.2354 0.0318 0.8766 1.0000\n Si Si4 1.0000 0.7646 0.5318 0.1234 1.0000\n Ag Ag1 1.0000 0.0739 0.3628 0.9318 1.0000\n Ag Ag2 1.0000 0.1323 0.4771 0.7598 1.0000\n Ag Ag3 1.0000 0.8677 0.9771 0.2402 1.0000\n Ag Ag4 1.0000 0.3677 0.4771 0.2598 1.0000\n Ag Ag5 1.0000 0.2633 0.5451 0.0630 1.0000\n Ag Ag6 1.0000 0.7367 0.0451 0.9370 1.0000\n Ag Ag7 1.0000 0.2367 0.5451 0.5630 1.0000\n Ag Ag8 1.0000 0.7633 0.0451 0.4370 1.0000\n Ag Ag9 1.0000 0.3866 0.6903 0.4117 1.0000\n Ag Ag10 1.0000 0.6134 0.1903 0.5883 1.0000\n Ag Ag11 1.0000 0.1134 0.6903 0.9117 1.0000\n Ag Ag12 1.0000 0.8866 0.1903 0.0883 1.0000\n Ag Ag13 1.0000 0.4929 0.7947 0.2256 1.0000\n Ag Ag14 1.0000 0.5071 0.2947 0.7744 1.0000\n Ag Ag15 1.0000 0.0071 0.7947 0.7256 1.0000\n Ag Ag16 1.0000 0.9929 0.2947 0.2744 1.0000\n Ag Ag17 1.0000 0.9261 0.8628 0.0682 1.0000\n Ag Ag18 1.0000 0.6323 0.9771 0.7402 1.0000\n Ag Ag19 1.0000 0.5739 0.8628 0.5682 1.0000\n Ag Ag20 1.0000 0.4261 0.3628 0.4318 1.0000\n Ag Ag21 1.0000 0.1200 0.6903 0.2685 1.0000\n Ag Ag22 1.0000 0.8800 0.1903 0.7315 1.0000\n Ag Ag23 1.0000 0.3800 0.6903 0.7685 1.0000\n Ag Ag24 1.0000 0.6200 0.1903 0.2315 1.0000\n Ag Ag25 1.0000 0.4831 0.7696 0.0137 1.0000\n Ag Ag26 1.0000 0.5169 0.2696 0.9863 1.0000\n Ag Ag27 1.0000 0.0169 0.7696 0.5137 1.0000\n Ag Ag28 1.0000 0.9831 0.2696 0.4863 1.0000\n Ag Ag29 1.0000 0.7286 0.5134 0.3684 1.0000\n Ag Ag30 1.0000 0.2714 0.0134 0.6316 1.0000\n Ag Ag31 1.0000 0.7714 0.5134 0.8684 1.0000\n Ag Ag32 1.0000 0.2286 0.0134 0.1316 1.0000\n S S1 1.0000 0.9942 0.4107 0.1215 1.0000\n S S2 1.0000 0.0058 0.9107 0.8785 1.0000\n S S3 1.0000 0.5058 0.4107 0.6215 1.0000\n S S4 1.0000 0.4942 0.9107 0.3785 1.0000\n S S5 1.0000 0.7704 0.6485 0.0079 1.0000\n S S6 1.0000 0.2296 0.1485 0.9921 1.0000\n S S7 1.0000 0.7296 0.6485 0.5079 1.0000\n S S8 1.0000 0.2704 0.1485 0.4921 1.0000\n S S9 1.0000 0.7695 0.6524 0.2364 1.0000\n S S10 1.0000 0.2305 0.1524 0.7636 1.0000\n S S11 1.0000 0.7305 0.6524 0.7364 1.0000\n S S12 1.0000 0.2695 0.1524 0.2636 1.0000\n S S13 1.0000 0.1741 0.5136 0.3871 1.0000\n S S14 1.0000 0.8259 0.0136 0.6129 1.0000\n S S15 1.0000 0.3259 0.5136 0.8871 1.0000\n S S16 1.0000 0.6741 0.0136 0.1129 1.0000\n S S17 1.0000 0.2288 0.7763 0.1208 1.0000\n S S18 1.0000 0.7712 0.2763 0.8792 1.0000\n S S19 1.0000 0.2712 0.7763 0.6208 1.0000\n S S20 1.0000 0.7288 0.2763 0.3792 1.0000\n S S21 1.0000 0.9672 0.4116 0.6273 1.0000\n S S22 1.0000 0.4672 0.9116 0.8727 1.0000\n S S23 1.0000 0.5328 0.4116 0.1273 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BiOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7421\n_cell_length_b 5.8658\n_cell_length_c 5.9605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 96.1437\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiOF\n_chemical_formula_sum 'Bi4 O4 F4'\n_cell_volume 199.6091\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.2431 0.4560 0.6960 1\n Bi Bi1 1 0.2431 0.0440 0.1960 1\n Bi Bi2 1 0.7569 0.9560 0.8040 1\n Bi Bi3 1 0.7569 0.5440 0.3040 1\n O O4 1 0.0751 0.1702 0.8714 1\n O O5 1 0.0751 0.3298 0.3714 1\n O O6 1 0.9249 0.6702 0.6286 1\n O O7 1 0.9249 0.8298 0.1286 1\n F F8 1 0.4407 0.7595 0.9788 1\n F F9 1 0.4407 0.7405 0.4788 1\n F F10 1 0.5593 0.2595 0.5212 1\n F F11 1 0.5593 0.2405 0.0212 1\n", + "output": "data_image0\n_chemical_formula_structural Bi3O4F4\n_chemical_formula_sum \"Bi3 O4 F4\"\n_cell_length_a 5.7421\n_cell_length_b 5.8658\n_cell_length_c 5.9605\n_cell_angle_alpha 90.0000\n_cell_angle_beta 96.1437\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1.0000 0.2431 0.4560 0.6960 1.0000\n Bi Bi2 1.0000 0.7569 0.9560 0.8040 1.0000\n Bi Bi3 1.0000 0.7569 0.5440 0.3040 1.0000\n O O1 1.0000 0.0751 0.1702 0.8714 1.0000\n O O2 1.0000 0.0751 0.3298 0.3714 1.0000\n O O3 1.0000 0.9249 0.6702 0.6286 1.0000\n O O4 1.0000 0.9249 0.8298 0.1286 1.0000\n F F1 1.0000 0.4407 0.7595 0.9788 1.0000\n F F2 1.0000 0.4407 0.7405 0.4788 1.0000\n F F3 1.0000 0.5593 0.2595 0.5212 1.0000\n F F4 1.0000 0.5593 0.2405 0.0212 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y3ReB7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0979\n_cell_length_b 8.0979\n_cell_length_c 9.3556\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.7088\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3ReB7\n_chemical_formula_sum 'Y6 Re2 B14'\n_cell_volume 262.1010\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.8953 0.1047 0.9402 1\n Y Y1 1 0.1047 0.8953 0.0598 1\n Y Y2 1 0.7583 0.2417 0.2500 1\n Y Y3 1 0.2417 0.7583 0.7500 1\n Y Y4 1 0.8953 0.1047 0.5598 1\n Y Y5 1 0.1047 0.8953 0.4402 1\n Re Re6 1 0.0533 0.9467 0.7500 1\n Re Re7 1 0.9467 0.0533 0.2500 1\n B B8 1 0.5424 0.4576 0.2500 1\n B B9 1 0.4576 0.5424 0.7500 1\n B B10 1 0.5207 0.4793 0.9039 1\n B B11 1 0.4793 0.5207 0.0961 1\n B B12 1 0.4793 0.5207 0.4039 1\n B B13 1 0.5207 0.4793 0.5961 1\n B B14 1 0.6315 0.3685 0.8492 1\n B B15 1 0.3685 0.6315 0.1508 1\n B B16 1 0.7270 0.2730 0.9658 1\n B B17 1 0.2730 0.7270 0.0342 1\n B B18 1 0.2730 0.7270 0.4658 1\n B B19 1 0.7270 0.2730 0.5342 1\n B B20 1 0.6315 0.3685 0.6508 1\n B B21 1 0.3685 0.6315 0.3492 1\n", + "output": "data_image0\n_chemical_formula_structural Y6Re2B13\n_chemical_formula_sum \"Y6 Re2 B13\"\n_cell_length_a 8.0979\n_cell_length_b 8.0979\n_cell_length_c 9.3556\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 154.7088\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.8953 0.1047 0.9402 1.0000\n Y Y2 1.0000 0.1047 0.8953 0.0598 1.0000\n Y Y3 1.0000 0.7583 0.2417 0.2500 1.0000\n Y Y4 1.0000 0.2417 0.7583 0.7500 1.0000\n Y Y5 1.0000 0.8953 0.1047 0.5598 1.0000\n Y Y6 1.0000 0.1047 0.8953 0.4402 1.0000\n Re Re1 1.0000 0.0533 0.9467 0.7500 1.0000\n Re Re2 1.0000 0.9467 0.0533 0.2500 1.0000\n B B1 1.0000 0.5424 0.4576 0.2500 1.0000\n B B2 1.0000 0.4576 0.5424 0.7500 1.0000\n B B3 1.0000 0.5207 0.4793 0.9039 1.0000\n B B4 1.0000 0.4793 0.5207 0.0961 1.0000\n B B5 1.0000 0.4793 0.5207 0.4039 1.0000\n B B6 1.0000 0.5207 0.4793 0.5961 1.0000\n B B7 1.0000 0.6315 0.3685 0.8492 1.0000\n B B8 1.0000 0.3685 0.6315 0.1508 1.0000\n B B9 1.0000 0.7270 0.2730 0.9658 1.0000\n B B10 1.0000 0.2730 0.7270 0.0342 1.0000\n B B11 1.0000 0.7270 0.2730 0.5342 1.0000\n B B12 1.0000 0.6315 0.3685 0.6508 1.0000\n B B13 1.0000 0.3685 0.6315 0.3492 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiMn3Al2(HO2)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9541\n_cell_length_b 7.9048\n_cell_length_c 10.5024\n_cell_angle_alpha 105.2913\n_cell_angle_beta 105.7764\n_cell_angle_gamma 101.9229\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3Al2(HO2)6\n_chemical_formula_sum 'Li2 Mn6 Al4 H12 O24'\n_cell_volume 437.7313\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7581 0.0110 0.4992 1\n Li Li1 1 0.0753 0.3225 0.5009 1\n Mn Mn2 1 0.9954 0.9978 0.9961 1\n Mn Mn3 1 0.4959 0.9988 0.9975 1\n Mn Mn4 1 0.3344 0.3358 0.0027 1\n Mn Mn5 1 0.1676 0.6670 0.0008 1\n Mn Mn6 1 0.8382 0.3362 0.0048 1\n Mn Mn7 1 0.6656 0.6642 0.9967 1\n Al Al8 1 0.2468 0.0047 0.4973 1\n Al Al9 1 0.5863 0.3284 0.5023 1\n Al Al10 1 0.9172 0.6666 0.5001 1\n Al Al11 1 0.4164 0.6668 0.5003 1\n H H12 1 0.3889 0.0254 0.2899 1\n H H13 1 0.9109 0.3249 0.7099 1\n H H14 1 0.9211 0.0089 0.2898 1\n H H15 1 0.7715 0.6501 0.7132 1\n H H16 1 0.4469 0.3054 0.7102 1\n H H17 1 0.7208 0.3627 0.2955 1\n H H18 1 0.2612 0.6603 0.7048 1\n H H19 1 0.5684 0.6752 0.2958 1\n H H20 1 0.2561 0.3612 0.3006 1\n H H21 1 0.1137 0.9707 0.7047 1\n H H22 1 0.0672 0.6782 0.2866 1\n H H23 1 0.5762 0.9754 0.6997 1\n O O24 1 0.2171 0.0688 0.8995 1\n O O25 1 0.4482 0.0750 0.3939 1\n O O26 1 0.8533 0.2859 0.6072 1\n O O27 1 0.0514 0.3989 0.9006 1\n O O28 1 0.7021 0.0747 0.8946 1\n O O29 1 0.9797 0.0472 0.3924 1\n O O30 1 0.1226 0.2808 0.1063 1\n O O31 1 0.7033 0.6099 0.6079 1\n O O32 1 0.5524 0.3939 0.9004 1\n O O33 1 0.3847 0.2589 0.6063 1\n O O34 1 0.6172 0.2693 0.1050 1\n O O35 1 0.7840 0.4101 0.3994 1\n O O36 1 0.2029 0.6171 0.6004 1\n O O37 1 0.3582 0.7407 0.8902 1\n O O38 1 0.4498 0.6018 0.1015 1\n O O39 1 0.3233 0.4099 0.4045 1\n O O40 1 0.6306 0.7158 0.3996 1\n O O41 1 0.0495 0.9235 0.6009 1\n O O42 1 0.8826 0.7128 0.8927 1\n O O43 1 0.2943 0.9273 0.1043 1\n O O44 1 0.9741 0.5962 0.1111 1\n O O45 1 0.1303 0.7243 0.3926 1\n O O46 1 0.5105 0.9235 0.5957 1\n O O47 1 0.7777 0.9357 0.0944 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn6Al4H11O24\n_chemical_formula_sum \"Li2 Mn6 Al4 H11 O24\"\n_cell_length_a 5.9541\n_cell_length_b 7.9048\n_cell_length_c 10.5024\n_cell_angle_alpha 105.2913\n_cell_angle_beta 105.7764\n_cell_angle_gamma 101.9229\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7581 0.0110 0.4992 1.0000\n Li Li2 1.0000 0.0753 0.3225 0.5009 1.0000\n Mn Mn1 1.0000 0.9954 0.9978 0.9961 1.0000\n Mn Mn2 1.0000 0.4959 0.9988 0.9975 1.0000\n Mn Mn3 1.0000 0.3344 0.3358 0.0027 1.0000\n Mn Mn4 1.0000 0.1676 0.6670 0.0008 1.0000\n Mn Mn5 1.0000 0.8382 0.3362 0.0048 1.0000\n Mn Mn6 1.0000 0.6656 0.6642 0.9967 1.0000\n Al Al1 1.0000 0.2468 0.0047 0.4973 1.0000\n Al Al2 1.0000 0.5863 0.3284 0.5023 1.0000\n Al Al3 1.0000 0.9172 0.6666 0.5001 1.0000\n Al Al4 1.0000 0.4164 0.6668 0.5003 1.0000\n H H1 1.0000 0.3889 0.0254 0.2899 1.0000\n H H2 1.0000 0.9109 0.3249 0.7099 1.0000\n H H3 1.0000 0.9211 0.0089 0.2898 1.0000\n H H4 1.0000 0.7715 0.6501 0.7132 1.0000\n H H5 1.0000 0.4469 0.3054 0.7102 1.0000\n H H6 1.0000 0.7208 0.3627 0.2955 1.0000\n H H7 1.0000 0.2612 0.6603 0.7048 1.0000\n H H8 1.0000 0.5684 0.6752 0.2958 1.0000\n H H9 1.0000 0.2561 0.3612 0.3006 1.0000\n H H10 1.0000 0.1137 0.9707 0.7047 1.0000\n H H11 1.0000 0.0672 0.6782 0.2866 1.0000\n O O1 1.0000 0.2171 0.0688 0.8995 1.0000\n O O2 1.0000 0.4482 0.0750 0.3939 1.0000\n O O3 1.0000 0.8533 0.2859 0.6072 1.0000\n O O4 1.0000 0.0514 0.3989 0.9006 1.0000\n O O5 1.0000 0.7021 0.0747 0.8946 1.0000\n O O6 1.0000 0.9797 0.0472 0.3924 1.0000\n O O7 1.0000 0.1226 0.2808 0.1063 1.0000\n O O8 1.0000 0.7033 0.6099 0.6079 1.0000\n O O9 1.0000 0.5524 0.3939 0.9004 1.0000\n O O10 1.0000 0.3847 0.2589 0.6063 1.0000\n O O11 1.0000 0.6172 0.2693 0.1050 1.0000\n O O12 1.0000 0.7840 0.4101 0.3994 1.0000\n O O13 1.0000 0.2029 0.6171 0.6004 1.0000\n O O14 1.0000 0.3582 0.7407 0.8902 1.0000\n O O15 1.0000 0.4498 0.6018 0.1015 1.0000\n O O16 1.0000 0.3233 0.4099 0.4045 1.0000\n O O17 1.0000 0.6306 0.7158 0.3996 1.0000\n O O18 1.0000 0.0495 0.9235 0.6009 1.0000\n O O19 1.0000 0.8826 0.7128 0.8927 1.0000\n O O20 1.0000 0.2943 0.9273 0.1043 1.0000\n O O21 1.0000 0.9741 0.5962 0.1111 1.0000\n O O22 1.0000 0.1303 0.7243 0.3926 1.0000\n O O23 1.0000 0.5105 0.9235 0.5957 1.0000\n O O24 1.0000 0.7777 0.9357 0.0944 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn3(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2013\n_cell_length_b 8.6346\n_cell_length_c 7.7200\n_cell_angle_alpha 89.9998\n_cell_angle_beta 86.7489\n_cell_angle_gamma 89.9987\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(PO4)2\n_chemical_formula_sum 'Mn6 P4 O16'\n_cell_volume 346.1563\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.4999 0.5000 0.5001 1\n Mn Mn1 1 0.4135 0.1423 0.6215 1\n Mn Mn2 1 0.5866 0.8578 0.3784 1\n Mn Mn3 1 -0.0000 -0.0000 0.0000 1\n Mn Mn4 1 0.0866 0.6422 0.8784 1\n Mn Mn5 1 0.9134 0.3578 0.1216 1\n P P6 1 0.0331 0.6939 0.2983 1\n P P7 1 0.4669 0.1939 0.2017 1\n P P8 1 0.5331 0.8061 0.7983 1\n P P9 1 0.9669 0.3061 0.7017 1\n O O10 1 0.0411 0.5815 0.1429 1\n O O11 1 0.4589 0.0815 0.3571 1\n O O12 1 0.5411 0.9185 0.6429 1\n O O13 1 0.9589 0.4185 0.8571 1\n O O14 1 0.0489 0.1430 0.7612 1\n O O15 1 0.4511 0.6430 0.7388 1\n O O16 1 0.5489 0.3570 0.2612 1\n O O17 1 0.9511 0.8570 0.2388 1\n O O18 1 0.2006 0.1950 0.1269 1\n O O19 1 0.2994 0.6950 0.3731 1\n O O20 1 0.7006 0.3050 0.6269 1\n O O21 1 0.7994 0.8050 0.8731 1\n O O22 1 0.1763 0.3559 0.5649 1\n O O23 1 0.3237 0.8559 0.9351 1\n O O24 1 0.6763 0.1441 0.0649 1\n O O25 1 0.8237 0.6441 0.4351 1\n", + "output": "data_image0\n_chemical_formula_structural Mn6P4O15\n_chemical_formula_sum \"Mn6 P4 O15\"\n_cell_length_a 5.2013\n_cell_length_b 8.6346\n_cell_length_c 7.7200\n_cell_angle_alpha 89.9998\n_cell_angle_beta 86.7489\n_cell_angle_gamma 89.9987\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.4999 0.5000 0.5001 1.0000\n Mn Mn2 1.0000 0.4135 0.1423 0.6215 1.0000\n Mn Mn3 1.0000 0.5866 0.8578 0.3784 1.0000\n Mn Mn4 1.0000 1.0000 1.0000 0.0000 1.0000\n Mn Mn5 1.0000 0.0866 0.6422 0.8784 1.0000\n Mn Mn6 1.0000 0.9134 0.3578 0.1216 1.0000\n P P1 1.0000 0.0331 0.6939 0.2983 1.0000\n P P2 1.0000 0.4669 0.1939 0.2017 1.0000\n P P3 1.0000 0.5331 0.8061 0.7983 1.0000\n P P4 1.0000 0.9669 0.3061 0.7017 1.0000\n O O1 1.0000 0.0411 0.5815 0.1429 1.0000\n O O2 1.0000 0.4589 0.0815 0.3571 1.0000\n O O3 1.0000 0.5411 0.9185 0.6429 1.0000\n O O4 1.0000 0.9589 0.4185 0.8571 1.0000\n O O5 1.0000 0.0489 0.1430 0.7612 1.0000\n O O6 1.0000 0.4511 0.6430 0.7388 1.0000\n O O7 1.0000 0.5489 0.3570 0.2612 1.0000\n O O8 1.0000 0.9511 0.8570 0.2388 1.0000\n O O9 1.0000 0.2006 0.1950 0.1269 1.0000\n O O10 1.0000 0.2994 0.6950 0.3731 1.0000\n O O11 1.0000 0.7006 0.3050 0.6269 1.0000\n O O12 1.0000 0.7994 0.8050 0.8731 1.0000\n O O13 1.0000 0.3237 0.8559 0.9351 1.0000\n O O14 1.0000 0.6763 0.1441 0.0649 1.0000\n O O15 1.0000 0.8237 0.6441 0.4351 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe4OF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8064\n_cell_length_b 5.8126\n_cell_length_c 10.9133\n_cell_angle_alpha 81.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4OF7\n_chemical_formula_sum 'Fe8 O2 F14'\n_cell_volume 301.9170\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5143 0.1329 0.3746 1\n Fe Fe1 1 0.4875 0.6267 0.8680 1\n Fe Fe2 1 0.4810 0.3963 0.6306 1\n Fe Fe3 1 0.5031 0.8779 0.1239 1\n Fe Fe4 1 0.9875 0.3733 0.1320 1\n Fe Fe5 1 0.9810 0.6037 0.3694 1\n Fe Fe6 1 0.0143 0.8671 0.6254 1\n Fe Fe7 1 0.0031 0.1221 0.8761 1\n O O8 1 0.8094 0.3622 0.3087 1\n O O9 1 0.3094 0.6378 0.6913 1\n F F10 1 0.7944 0.5946 0.5391 1\n F F11 1 0.8045 0.8482 0.8003 1\n F F12 1 0.8004 0.0999 0.0491 1\n F F13 1 0.7004 0.6049 0.0461 1\n F F14 1 0.7092 0.8477 0.3013 1\n F F15 1 0.7025 0.3407 0.7901 1\n F F16 1 0.6932 0.1136 0.5622 1\n F F17 1 0.3004 0.9001 0.9509 1\n F F18 1 0.2944 0.4054 0.4609 1\n F F19 1 0.3045 0.1518 0.1997 1\n F F20 1 0.2092 0.1523 0.6987 1\n F F21 1 0.2004 0.3951 0.9539 1\n F F22 1 0.2025 0.6593 0.2099 1\n F F23 1 0.1932 0.8864 0.4378 1\n", + "output": "data_image0\n_chemical_formula_structural Fe7O2F14\n_chemical_formula_sum \"Fe7 O2 F14\"\n_cell_length_a 4.8064\n_cell_length_b 5.8126\n_cell_length_c 10.9133\n_cell_angle_alpha 81.9923\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.5143 0.1329 0.3746 1.0000\n Fe Fe2 1.0000 0.4810 0.3963 0.6306 1.0000\n Fe Fe3 1.0000 0.5031 0.8779 0.1239 1.0000\n Fe Fe4 1.0000 0.9875 0.3733 0.1320 1.0000\n Fe Fe5 1.0000 0.9810 0.6037 0.3694 1.0000\n Fe Fe6 1.0000 0.0143 0.8671 0.6254 1.0000\n Fe Fe7 1.0000 0.0031 0.1221 0.8761 1.0000\n O O1 1.0000 0.8094 0.3622 0.3087 1.0000\n O O2 1.0000 0.3094 0.6378 0.6913 1.0000\n F F1 1.0000 0.7944 0.5946 0.5391 1.0000\n F F2 1.0000 0.8045 0.8482 0.8003 1.0000\n F F3 1.0000 0.8004 0.0999 0.0491 1.0000\n F F4 1.0000 0.7004 0.6049 0.0461 1.0000\n F F5 1.0000 0.7092 0.8477 0.3013 1.0000\n F F6 1.0000 0.7025 0.3407 0.7901 1.0000\n F F7 1.0000 0.6932 0.1136 0.5622 1.0000\n F F8 1.0000 0.3004 0.9001 0.9509 1.0000\n F F9 1.0000 0.2944 0.4054 0.4609 1.0000\n F F10 1.0000 0.3045 0.1518 0.1997 1.0000\n F F11 1.0000 0.2092 0.1523 0.6987 1.0000\n F F12 1.0000 0.2004 0.3951 0.9539 1.0000\n F F13 1.0000 0.2025 0.6593 0.2099 1.0000\n F F14 1.0000 0.1932 0.8864 0.4378 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li6Fe5CoO12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0965\n_cell_length_b 5.0965\n_cell_length_c 10.1033\n_cell_angle_alpha 85.8252\n_cell_angle_beta 85.8252\n_cell_angle_gamma 120.1244\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Fe5CoO12\n_chemical_formula_sum 'Li6 Fe5 Co1 O12'\n_cell_volume 224.5518\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7343 0.0581 0.7580 1\n Li Li1 1 0.0581 0.7343 0.7580 1\n Li Li2 1 0.6198 0.6198 0.2417 1\n Li Li3 1 0.3802 0.3802 0.7583 1\n Li Li4 1 0.9419 0.2657 0.2420 1\n Li Li5 1 0.2657 0.9419 0.2420 1\n Fe Fe6 1 0.5000 0.5000 0.5000 1\n Fe Fe7 1 0.3334 0.6666 0.0000 1\n Fe Fe8 1 0.6666 0.3334 0.0000 1\n Fe Fe9 1 0.8328 0.1672 0.5000 1\n Fe Fe10 1 0.1672 0.8328 0.5000 1\n Co Co11 1 0.0000 0.0000 0.0000 1\n O O12 1 0.8707 0.8707 0.3851 1\n O O13 1 0.7088 0.7088 0.8907 1\n O O14 1 0.7964 0.4631 0.6155 1\n O O15 1 0.4631 0.7964 0.6155 1\n O O16 1 0.0301 0.3525 0.8904 1\n O O17 1 0.3525 0.0301 0.8904 1\n O O18 1 0.6475 0.9699 0.1096 1\n O O19 1 0.9699 0.6475 0.1096 1\n O O20 1 0.5369 0.2036 0.3845 1\n O O21 1 0.2036 0.5369 0.3845 1\n O O22 1 0.2912 0.2912 0.1093 1\n O O23 1 0.1293 0.1293 0.6149 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Fe5CoO11\n_chemical_formula_sum \"Li6 Fe5 Co1 O11\"\n_cell_length_a 5.0965\n_cell_length_b 5.0965\n_cell_length_c 10.1033\n_cell_angle_alpha 85.8252\n_cell_angle_beta 85.8252\n_cell_angle_gamma 120.1244\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7343 0.0581 0.7580 1.0000\n Li Li2 1.0000 0.0581 0.7343 0.7580 1.0000\n Li Li3 1.0000 0.6198 0.6198 0.2417 1.0000\n Li Li4 1.0000 0.3802 0.3802 0.7583 1.0000\n Li Li5 1.0000 0.9419 0.2657 0.2420 1.0000\n Li Li6 1.0000 0.2657 0.9419 0.2420 1.0000\n Fe Fe1 1.0000 0.5000 0.5000 0.5000 1.0000\n Fe Fe2 1.0000 0.3334 0.6666 0.0000 1.0000\n Fe Fe3 1.0000 0.6666 0.3334 0.0000 1.0000\n Fe Fe4 1.0000 0.8328 0.1672 0.5000 1.0000\n Fe Fe5 1.0000 0.1672 0.8328 0.5000 1.0000\n Co Co1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.8707 0.8707 0.3851 1.0000\n O O2 1.0000 0.7088 0.7088 0.8907 1.0000\n O O3 1.0000 0.7964 0.4631 0.6155 1.0000\n O O4 1.0000 0.4631 0.7964 0.6155 1.0000\n O O5 1.0000 0.0301 0.3525 0.8904 1.0000\n O O6 1.0000 0.3525 0.0301 0.8904 1.0000\n O O7 1.0000 0.6475 0.9699 0.1096 1.0000\n O O8 1.0000 0.9699 0.6475 0.1096 1.0000\n O O9 1.0000 0.5369 0.2036 0.3845 1.0000\n O O10 1.0000 0.2036 0.5369 0.3845 1.0000\n O O11 1.0000 0.2912 0.2912 0.1093 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5Ti2Fe3O10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1680\n_cell_length_b 5.2384\n_cell_length_c 7.8407\n_cell_angle_alpha 72.0185\n_cell_angle_beta 71.1045\n_cell_angle_gamma 80.0753\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Ti2Fe3O10\n_chemical_formula_sum 'Li5 Ti2 Fe3 O10'\n_cell_volume 190.3992\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4948 0.7799 0.4050 1\n Li Li1 1 0.5137 0.6004 0.7901 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5052 0.2201 0.5950 1\n Li Li4 1 0.4863 0.3996 0.2099 1\n Ti Ti5 1 0.0218 0.9042 0.6942 1\n Ti Ti6 1 0.9782 0.0958 0.3058 1\n Fe Fe7 1 0.5000 0.0000 0.0000 1\n Fe Fe8 1 0.0009 0.6874 0.1061 1\n Fe Fe9 1 0.9991 0.3126 0.8939 1\n O O10 1 0.2452 0.9512 0.8458 1\n O O11 1 0.7815 0.8658 0.5399 1\n O O12 1 0.7497 0.6846 0.9330 1\n O O13 1 0.2528 0.7841 0.2401 1\n O O14 1 0.2289 0.5769 0.6603 1\n O O15 1 0.7711 0.4231 0.3397 1\n O O16 1 0.7472 0.2159 0.7599 1\n O O17 1 0.2503 0.3154 0.0670 1\n O O18 1 0.2185 0.1342 0.4601 1\n O O19 1 0.7548 0.0488 0.1542 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ti2Fe3O10\n_chemical_formula_sum \"Li4 Ti2 Fe3 O10\"\n_cell_length_a 5.1680\n_cell_length_b 5.2384\n_cell_length_c 7.8407\n_cell_angle_alpha 72.0185\n_cell_angle_beta 71.1045\n_cell_angle_gamma 80.0753\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4948 0.7799 0.4050 1.0000\n Li Li2 1.0000 0.5137 0.6004 0.7901 1.0000\n Li Li3 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li4 1.0000 0.5052 0.2201 0.5950 1.0000\n Ti Ti1 1.0000 0.0218 0.9042 0.6942 1.0000\n Ti Ti2 1.0000 0.9782 0.0958 0.3058 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0009 0.6874 0.1061 1.0000\n Fe Fe3 1.0000 0.9991 0.3126 0.8939 1.0000\n O O1 1.0000 0.2452 0.9512 0.8458 1.0000\n O O2 1.0000 0.7815 0.8658 0.5399 1.0000\n O O3 1.0000 0.7497 0.6846 0.9330 1.0000\n O O4 1.0000 0.2528 0.7841 0.2401 1.0000\n O O5 1.0000 0.2289 0.5769 0.6603 1.0000\n O O6 1.0000 0.7711 0.4231 0.3397 1.0000\n O O7 1.0000 0.7472 0.2159 0.7599 1.0000\n O O8 1.0000 0.2503 0.3154 0.0670 1.0000\n O O9 1.0000 0.2185 0.1342 0.4601 1.0000\n O O10 1.0000 0.7548 0.0488 0.1542 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4V2SiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.9336\n_cell_length_b 8.2738\n_cell_length_c 8.2791\n_cell_angle_alpha 76.9021\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4V2SiO8\n_chemical_formula_sum 'Li16 V8 Si4 O32'\n_cell_volume 729.4606\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6689 0.3995 0.0963 1\n Li Li1 1 0.1663 0.3371 0.1625 1\n Li Li2 1 0.3368 0.8566 0.1573 1\n Li Li3 1 0.4216 0.5352 0.2190 1\n Li Li4 1 0.9216 0.4648 0.2810 1\n Li Li5 1 0.8368 0.1434 0.3427 1\n Li Li6 1 0.6663 0.6629 0.3375 1\n Li Li7 1 0.1689 0.6005 0.4037 1\n Li Li8 1 0.8311 0.3995 0.5963 1\n Li Li9 1 0.3337 0.3371 0.6625 1\n Li Li10 1 0.1632 0.8566 0.6573 1\n Li Li11 1 0.0784 0.5352 0.7190 1\n Li Li12 1 0.5784 0.4648 0.7810 1\n Li Li13 1 0.6632 0.1434 0.8427 1\n Li Li14 1 0.8337 0.6629 0.8375 1\n Li Li15 1 0.3311 0.6005 0.9037 1\n V V16 1 0.4107 0.2356 0.0419 1\n V V17 1 0.0869 0.7122 0.0310 1\n V V18 1 0.5869 0.2878 0.4690 1\n V V19 1 0.0893 0.2356 0.5419 1\n V V20 1 0.9107 0.7644 0.4581 1\n V V21 1 0.4130 0.7122 0.5310 1\n V V22 1 0.9131 0.2878 0.9690 1\n V V23 1 0.5893 0.7644 0.9581 1\n Si Si24 1 0.8341 0.9103 0.0862 1\n Si Si25 1 0.3341 0.0897 0.4138 1\n Si Si26 1 0.6659 0.9103 0.5862 1\n Si Si27 1 0.1659 0.0897 0.9138 1\n O O28 1 0.0814 0.2206 0.9914 1\n O O29 1 0.3339 0.4032 0.0907 1\n O O30 1 0.3858 0.0579 0.2363 1\n O O31 1 0.4369 0.7419 0.0205 1\n O O32 1 0.8428 0.3351 0.1425 1\n O O33 1 0.1728 0.9088 0.0486 1\n O O34 1 0.6953 0.8310 0.1169 1\n O O35 1 0.0885 0.5455 0.2079 1\n O O36 1 0.5885 0.4545 0.2921 1\n O O37 1 0.1953 0.1690 0.3831 1\n O O38 1 0.6728 0.0912 0.4514 1\n O O39 1 0.3428 0.6649 0.3575 1\n O O40 1 0.9369 0.2581 0.4795 1\n O O41 1 0.8858 0.9421 0.2637 1\n O O42 1 0.4186 0.2206 0.4914 1\n O O43 1 0.8339 0.5968 0.4093 1\n O O44 1 0.1661 0.4032 0.5907 1\n O O45 1 0.5814 0.7794 0.5086 1\n O O46 1 0.1142 0.0579 0.7363 1\n O O47 1 0.0631 0.7419 0.5205 1\n O O48 1 0.6572 0.3351 0.6425 1\n O O49 1 0.3272 0.9088 0.5486 1\n O O50 1 0.8047 0.8310 0.6169 1\n O O51 1 0.4115 0.5455 0.7079 1\n O O52 1 0.9115 0.4545 0.7921 1\n O O53 1 0.3047 0.1690 0.8831 1\n O O54 1 0.8272 0.0912 0.9514 1\n O O55 1 0.1572 0.6649 0.8575 1\n O O56 1 0.5631 0.2581 0.9795 1\n O O57 1 0.6142 0.9421 0.7637 1\n O O58 1 0.6661 0.5968 0.9093 1\n O O59 1 0.9186 0.7794 0.0086 1\n", + "output": "data_image0\n_chemical_formula_structural Li16V7Si4O32\n_chemical_formula_sum \"Li16 V7 Si4 O32\"\n_cell_length_a 10.9336\n_cell_length_b 8.2738\n_cell_length_c 8.2791\n_cell_angle_alpha 76.9021\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6689 0.3995 0.0963 1.0000\n Li Li2 1.0000 0.1663 0.3371 0.1625 1.0000\n Li Li3 1.0000 0.3368 0.8566 0.1573 1.0000\n Li Li4 1.0000 0.4216 0.5352 0.2190 1.0000\n Li Li5 1.0000 0.9216 0.4648 0.2810 1.0000\n Li Li6 1.0000 0.8368 0.1434 0.3427 1.0000\n Li Li7 1.0000 0.6663 0.6629 0.3375 1.0000\n Li Li8 1.0000 0.1689 0.6005 0.4037 1.0000\n Li Li9 1.0000 0.8311 0.3995 0.5963 1.0000\n Li Li10 1.0000 0.3337 0.3371 0.6625 1.0000\n Li Li11 1.0000 0.1632 0.8566 0.6573 1.0000\n Li Li12 1.0000 0.0784 0.5352 0.7190 1.0000\n Li Li13 1.0000 0.5784 0.4648 0.7810 1.0000\n Li Li14 1.0000 0.6632 0.1434 0.8427 1.0000\n Li Li15 1.0000 0.8337 0.6629 0.8375 1.0000\n Li Li16 1.0000 0.3311 0.6005 0.9037 1.0000\n V V1 1.0000 0.0869 0.7122 0.0310 1.0000\n V V2 1.0000 0.5869 0.2878 0.4690 1.0000\n V V3 1.0000 0.0893 0.2356 0.5419 1.0000\n V V4 1.0000 0.9107 0.7644 0.4581 1.0000\n V V5 1.0000 0.4130 0.7122 0.5310 1.0000\n V V6 1.0000 0.9131 0.2878 0.9690 1.0000\n V V7 1.0000 0.5893 0.7644 0.9581 1.0000\n Si Si1 1.0000 0.8341 0.9103 0.0862 1.0000\n Si Si2 1.0000 0.3341 0.0897 0.4138 1.0000\n Si Si3 1.0000 0.6659 0.9103 0.5862 1.0000\n Si Si4 1.0000 0.1659 0.0897 0.9138 1.0000\n O O1 1.0000 0.0814 0.2206 0.9914 1.0000\n O O2 1.0000 0.3339 0.4032 0.0907 1.0000\n O O3 1.0000 0.3858 0.0579 0.2363 1.0000\n O O4 1.0000 0.4369 0.7419 0.0205 1.0000\n O O5 1.0000 0.8428 0.3351 0.1425 1.0000\n O O6 1.0000 0.1728 0.9088 0.0486 1.0000\n O O7 1.0000 0.6953 0.8310 0.1169 1.0000\n O O8 1.0000 0.0885 0.5455 0.2079 1.0000\n O O9 1.0000 0.5885 0.4545 0.2921 1.0000\n O O10 1.0000 0.1953 0.1690 0.3831 1.0000\n O O11 1.0000 0.6728 0.0912 0.4514 1.0000\n O O12 1.0000 0.3428 0.6649 0.3575 1.0000\n O O13 1.0000 0.9369 0.2581 0.4795 1.0000\n O O14 1.0000 0.8858 0.9421 0.2637 1.0000\n O O15 1.0000 0.4186 0.2206 0.4914 1.0000\n O O16 1.0000 0.8339 0.5968 0.4093 1.0000\n O O17 1.0000 0.1661 0.4032 0.5907 1.0000\n O O18 1.0000 0.5814 0.7794 0.5086 1.0000\n O O19 1.0000 0.1142 0.0579 0.7363 1.0000\n O O20 1.0000 0.0631 0.7419 0.5205 1.0000\n O O21 1.0000 0.6572 0.3351 0.6425 1.0000\n O O22 1.0000 0.3272 0.9088 0.5486 1.0000\n O O23 1.0000 0.8047 0.8310 0.6169 1.0000\n O O24 1.0000 0.4115 0.5455 0.7079 1.0000\n O O25 1.0000 0.9115 0.4545 0.7921 1.0000\n O O26 1.0000 0.3047 0.1690 0.8831 1.0000\n O O27 1.0000 0.8272 0.0912 0.9514 1.0000\n O O28 1.0000 0.1572 0.6649 0.8575 1.0000\n O O29 1.0000 0.5631 0.2581 0.9795 1.0000\n O O30 1.0000 0.6142 0.9421 0.7637 1.0000\n O O31 1.0000 0.6661 0.5968 0.9093 1.0000\n O O32 1.0000 0.9186 0.7794 0.0086 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiVSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8965\n_cell_length_b 6.5610\n_cell_length_c 9.5225\n_cell_angle_alpha 75.7505\n_cell_angle_beta 86.3047\n_cell_angle_gamma 79.1465\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVSiO4\n_chemical_formula_sum 'Li4 V4 Si4 O16'\n_cell_volume 350.6128\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5853 0.8419 0.7423 1\n Li Li1 1 0.4409 0.6642 0.3278 1\n Li Li2 1 0.5591 0.3358 0.6722 1\n Li Li3 1 0.4147 0.1581 0.2577 1\n V V4 1 0.9887 0.9299 0.2921 1\n V V5 1 0.8113 0.6431 0.0741 1\n V V6 1 0.1887 0.3569 0.9259 1\n V V7 1 0.0113 0.0701 0.7079 1\n Si Si8 1 0.1492 0.7112 0.6179 1\n Si Si9 1 0.2832 0.8253 0.0012 1\n Si Si10 1 0.7168 0.1747 0.9988 1\n Si Si11 1 0.8508 0.2888 0.3821 1\n O O12 1 0.5468 0.7320 0.9517 1\n O O13 1 0.3009 0.8838 0.6466 1\n O O14 1 0.8945 0.8228 0.6741 1\n O O15 1 0.8087 0.9425 0.1131 1\n O O16 1 0.1152 0.6552 0.9808 1\n O O17 1 0.1602 0.7028 0.4471 1\n O O18 1 0.2773 0.8394 0.1688 1\n O O19 1 0.7588 0.5340 0.2833 1\n O O20 1 0.2412 0.4660 0.7167 1\n O O21 1 0.7227 0.1606 0.8312 1\n O O22 1 0.8398 0.2972 0.5529 1\n O O23 1 0.8848 0.3448 0.0192 1\n O O24 1 0.1913 0.0575 0.8869 1\n O O25 1 0.1055 0.1772 0.3259 1\n O O26 1 0.6991 0.1162 0.3534 1\n O O27 1 0.4532 0.2680 0.0483 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V4Si4O15\n_chemical_formula_sum \"Li4 V4 Si4 O15\"\n_cell_length_a 5.8965\n_cell_length_b 6.5610\n_cell_length_c 9.5225\n_cell_angle_alpha 75.7505\n_cell_angle_beta 86.3047\n_cell_angle_gamma 79.1465\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5853 0.8419 0.7423 1.0000\n Li Li2 1.0000 0.4409 0.6642 0.3278 1.0000\n Li Li3 1.0000 0.5591 0.3358 0.6722 1.0000\n Li Li4 1.0000 0.4147 0.1581 0.2577 1.0000\n V V1 1.0000 0.9887 0.9299 0.2921 1.0000\n V V2 1.0000 0.8113 0.6431 0.0741 1.0000\n V V3 1.0000 0.1887 0.3569 0.9259 1.0000\n V V4 1.0000 0.0113 0.0701 0.7079 1.0000\n Si Si1 1.0000 0.1492 0.7112 0.6179 1.0000\n Si Si2 1.0000 0.2832 0.8253 0.0012 1.0000\n Si Si3 1.0000 0.7168 0.1747 0.9988 1.0000\n Si Si4 1.0000 0.8508 0.2888 0.3821 1.0000\n O O1 1.0000 0.5468 0.7320 0.9517 1.0000\n O O2 1.0000 0.3009 0.8838 0.6466 1.0000\n O O3 1.0000 0.8945 0.8228 0.6741 1.0000\n O O4 1.0000 0.1152 0.6552 0.9808 1.0000\n O O5 1.0000 0.1602 0.7028 0.4471 1.0000\n O O6 1.0000 0.2773 0.8394 0.1688 1.0000\n O O7 1.0000 0.7588 0.5340 0.2833 1.0000\n O O8 1.0000 0.2412 0.4660 0.7167 1.0000\n O O9 1.0000 0.7227 0.1606 0.8312 1.0000\n O O10 1.0000 0.8398 0.2972 0.5529 1.0000\n O O11 1.0000 0.8848 0.3448 0.0192 1.0000\n O O12 1.0000 0.1913 0.0575 0.8869 1.0000\n O O13 1.0000 0.1055 0.1772 0.3259 1.0000\n O O14 1.0000 0.6991 0.1162 0.3534 1.0000\n O O15 1.0000 0.4532 0.2680 0.0483 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li8MnO5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5280\n_cell_length_b 5.5816\n_cell_length_c 10.9977\n_cell_angle_alpha 89.5412\n_cell_angle_beta 89.5910\n_cell_angle_gamma 61.8557\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8MnO5F\n_chemical_formula_sum 'Li16 Mn2 O10 F2'\n_cell_volume 299.2003\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3154 0.9734 0.7716 1\n Li Li1 1 0.3593 0.0190 0.1236 1\n Li Li2 1 0.6445 0.9793 0.6216 1\n Li Li3 1 0.6884 0.0251 0.2714 1\n Li Li4 1 0.3374 0.3275 0.4123 1\n Li Li5 1 0.3288 0.3343 0.9235 1\n Li Li6 1 0.7094 0.3119 0.7732 1\n Li Li7 1 0.6130 0.3684 0.1220 1\n Li Li8 1 0.3857 0.6311 0.6228 1\n Li Li9 1 0.0185 0.2908 0.2722 1\n Li Li10 1 0.2880 0.6868 0.2735 1\n Li Li11 1 0.9772 0.3841 0.6225 1\n Li Li12 1 0.6652 0.6666 0.9123 1\n Li Li13 1 0.6647 0.6687 0.4237 1\n Li Li14 1 0.0226 0.6194 0.1222 1\n Li Li15 1 0.9787 0.7137 0.7716 1\n Mn Mn16 1 0.9934 0.0065 0.9818 1\n Mn Mn17 1 0.0116 0.9972 0.4820 1\n O O18 1 0.3311 0.9889 0.9481 1\n O O19 1 0.6785 0.0016 0.4457 1\n O O20 1 0.3315 0.3338 0.2139 1\n O O21 1 0.0040 0.0030 0.6754 1\n O O22 1 0.0003 0.0006 0.1758 1\n O O23 1 0.6664 0.3297 0.9492 1\n O O24 1 0.9812 0.3373 0.4480 1\n O O25 1 0.3243 0.6637 0.4504 1\n O O26 1 0.6685 0.6664 0.7137 1\n O O27 1 0.0120 0.6719 0.9463 1\n F F28 1 0.3363 0.3303 0.7108 1\n F F29 1 0.6640 0.6692 0.2105 1\n", + "output": "data_image0\n_chemical_formula_structural Li16Mn2O9F2\n_chemical_formula_sum \"Li16 Mn2 O9 F2\"\n_cell_length_a 5.5280\n_cell_length_b 5.5816\n_cell_length_c 10.9977\n_cell_angle_alpha 89.5412\n_cell_angle_beta 89.5910\n_cell_angle_gamma 61.8557\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3154 0.9734 0.7716 1.0000\n Li Li2 1.0000 0.3593 0.0190 0.1236 1.0000\n Li Li3 1.0000 0.6445 0.9793 0.6216 1.0000\n Li Li4 1.0000 0.6884 0.0251 0.2714 1.0000\n Li Li5 1.0000 0.3374 0.3275 0.4123 1.0000\n Li Li6 1.0000 0.3288 0.3343 0.9235 1.0000\n Li Li7 1.0000 0.7094 0.3119 0.7732 1.0000\n Li Li8 1.0000 0.6130 0.3684 0.1220 1.0000\n Li Li9 1.0000 0.3857 0.6311 0.6228 1.0000\n Li Li10 1.0000 0.0185 0.2908 0.2722 1.0000\n Li Li11 1.0000 0.2880 0.6868 0.2735 1.0000\n Li Li12 1.0000 0.9772 0.3841 0.6225 1.0000\n Li Li13 1.0000 0.6652 0.6666 0.9123 1.0000\n Li Li14 1.0000 0.6647 0.6687 0.4237 1.0000\n Li Li15 1.0000 0.0226 0.6194 0.1222 1.0000\n Li Li16 1.0000 0.9787 0.7137 0.7716 1.0000\n Mn Mn1 1.0000 0.9934 0.0065 0.9818 1.0000\n Mn Mn2 1.0000 0.0116 0.9972 0.4820 1.0000\n O O1 1.0000 0.3311 0.9889 0.9481 1.0000\n O O2 1.0000 0.3315 0.3338 0.2139 1.0000\n O O3 1.0000 0.0040 0.0030 0.6754 1.0000\n O O4 1.0000 0.0003 0.0006 0.1758 1.0000\n O O5 1.0000 0.6664 0.3297 0.9492 1.0000\n O O6 1.0000 0.9812 0.3373 0.4480 1.0000\n O O7 1.0000 0.3243 0.6637 0.4504 1.0000\n O O8 1.0000 0.6685 0.6664 0.7137 1.0000\n O O9 1.0000 0.0120 0.6719 0.9463 1.0000\n F F1 1.0000 0.3363 0.3303 0.7108 1.0000\n F F2 1.0000 0.6640 0.6692 0.2105 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2V(Si2O5)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9828\n_cell_length_b 7.5754\n_cell_length_c 9.7317\n_cell_angle_alpha 99.3937\n_cell_angle_beta 102.4992\n_cell_angle_gamma 116.8496\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2V(Si2O5)2\n_chemical_formula_sum 'Li4 V2 Si8 O20'\n_cell_volume 427.8054\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3878 0.2545 0.0562 1\n Li Li1 1 0.2180 0.6817 0.5720 1\n Li Li2 1 0.7820 0.3183 0.4280 1\n Li Li3 1 0.6122 0.7455 0.9438 1\n V V4 1 0.2409 0.3002 0.4257 1\n V V5 1 0.7591 0.6998 0.5743 1\n Si Si6 1 0.2475 0.9496 0.1872 1\n Si Si7 1 0.3890 0.6380 0.2571 1\n Si Si8 1 0.8110 0.6149 0.2394 1\n Si Si9 1 0.8953 0.2762 0.1420 1\n Si Si10 1 0.1047 0.7238 0.8580 1\n Si Si11 1 0.1890 0.3851 0.7606 1\n Si Si12 1 0.6110 0.3620 0.7429 1\n Si Si13 1 0.7525 0.0504 0.8128 1\n O O14 1 0.2226 0.9222 0.0091 1\n O O15 1 0.1438 0.4503 0.1377 1\n O O16 1 0.4096 0.8629 0.2605 1\n O O17 1 0.5744 0.6226 0.1818 1\n O O18 1 0.9931 0.8070 0.1964 1\n O O19 1 0.7362 0.3881 0.1239 1\n O O20 1 0.4280 0.6157 0.4216 1\n O O21 1 0.3536 0.1923 0.2576 1\n O O22 1 0.0884 0.7885 0.7103 1\n O O23 1 0.1066 0.3805 0.5924 1\n O O24 1 0.8934 0.6195 0.4076 1\n O O25 1 0.9116 0.2115 0.2897 1\n O O26 1 0.6464 0.8077 0.7424 1\n O O27 1 0.5720 0.3843 0.5784 1\n O O28 1 0.2638 0.6119 0.8761 1\n O O29 1 0.0069 0.1930 0.8036 1\n O O30 1 0.4256 0.3774 0.8182 1\n O O31 1 0.5904 0.1371 0.7395 1\n O O32 1 0.8562 0.5497 0.8623 1\n O O33 1 0.7774 0.0778 0.9909 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V2Si7O20\n_chemical_formula_sum \"Li4 V2 Si7 O20\"\n_cell_length_a 6.9828\n_cell_length_b 7.5754\n_cell_length_c 9.7317\n_cell_angle_alpha 99.3937\n_cell_angle_beta 102.4992\n_cell_angle_gamma 116.8496\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3878 0.2545 0.0562 1.0000\n Li Li2 1.0000 0.2180 0.6817 0.5720 1.0000\n Li Li3 1.0000 0.7820 0.3183 0.4280 1.0000\n Li Li4 1.0000 0.6122 0.7455 0.9438 1.0000\n V V1 1.0000 0.2409 0.3002 0.4257 1.0000\n V V2 1.0000 0.7591 0.6998 0.5743 1.0000\n Si Si1 1.0000 0.2475 0.9496 0.1872 1.0000\n Si Si2 1.0000 0.3890 0.6380 0.2571 1.0000\n Si Si3 1.0000 0.8953 0.2762 0.1420 1.0000\n Si Si4 1.0000 0.1047 0.7238 0.8580 1.0000\n Si Si5 1.0000 0.1890 0.3851 0.7606 1.0000\n Si Si6 1.0000 0.6110 0.3620 0.7429 1.0000\n Si Si7 1.0000 0.7525 0.0504 0.8128 1.0000\n O O1 1.0000 0.2226 0.9222 0.0091 1.0000\n O O2 1.0000 0.1438 0.4503 0.1377 1.0000\n O O3 1.0000 0.4096 0.8629 0.2605 1.0000\n O O4 1.0000 0.5744 0.6226 0.1818 1.0000\n O O5 1.0000 0.9931 0.8070 0.1964 1.0000\n O O6 1.0000 0.7362 0.3881 0.1239 1.0000\n O O7 1.0000 0.4280 0.6157 0.4216 1.0000\n O O8 1.0000 0.3536 0.1923 0.2576 1.0000\n O O9 1.0000 0.0884 0.7885 0.7103 1.0000\n O O10 1.0000 0.1066 0.3805 0.5924 1.0000\n O O11 1.0000 0.8934 0.6195 0.4076 1.0000\n O O12 1.0000 0.9116 0.2115 0.2897 1.0000\n O O13 1.0000 0.6464 0.8077 0.7424 1.0000\n O O14 1.0000 0.5720 0.3843 0.5784 1.0000\n O O15 1.0000 0.2638 0.6119 0.8761 1.0000\n O O16 1.0000 0.0069 0.1930 0.8036 1.0000\n O O17 1.0000 0.4256 0.3774 0.8182 1.0000\n O O18 1.0000 0.5904 0.1371 0.7395 1.0000\n O O19 1.0000 0.8562 0.5497 0.8623 1.0000\n O O20 1.0000 0.7774 0.0778 0.9909 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Cu4S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3625\n_cell_length_b 8.4530\n_cell_length_c 10.7725\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cu4S3\n_chemical_formula_sum 'Li8 Cu16 S12'\n_cell_volume 579.3707\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.0000 0.5000 1\n Li Li2 1 0.6103 0.0251 0.7500 1\n Li Li3 1 0.1103 0.4749 0.2500 1\n Li Li4 1 0.5000 0.5000 0.0000 1\n Li Li5 1 0.5000 0.5000 0.5000 1\n Li Li6 1 0.8897 0.5251 0.7500 1\n Li Li7 1 0.3897 0.9749 0.2500 1\n Cu Cu8 1 0.6276 0.1699 0.0852 1\n Cu Cu9 1 0.6276 0.1699 0.4148 1\n Cu Cu10 1 0.9861 0.1407 0.7500 1\n Cu Cu11 1 0.0602 0.1628 0.2500 1\n Cu Cu12 1 0.5602 0.3372 0.7500 1\n Cu Cu13 1 0.4861 0.3593 0.2500 1\n Cu Cu14 1 0.1276 0.3301 0.5852 1\n Cu Cu15 1 0.1276 0.3301 0.9148 1\n Cu Cu16 1 0.8724 0.6699 0.0852 1\n Cu Cu17 1 0.8724 0.6699 0.4148 1\n Cu Cu18 1 0.5139 0.6407 0.7500 1\n Cu Cu19 1 0.4398 0.6628 0.2500 1\n Cu Cu20 1 0.9398 0.8372 0.7500 1\n Cu Cu21 1 0.0139 0.8593 0.2500 1\n Cu Cu22 1 0.3724 0.8301 0.5852 1\n Cu Cu23 1 0.3724 0.8301 0.9148 1\n S S24 1 0.7547 0.0373 0.2500 1\n S S25 1 0.7774 0.2512 0.5913 1\n S S26 1 0.7774 0.2512 0.9087 1\n S S27 1 0.2774 0.2488 0.0913 1\n S S28 1 0.2774 0.2488 0.4087 1\n S S29 1 0.2547 0.4627 0.7500 1\n S S30 1 0.7453 0.5373 0.2500 1\n S S31 1 0.7226 0.7512 0.5913 1\n S S32 1 0.7226 0.7512 0.9087 1\n S S33 1 0.2226 0.7488 0.0913 1\n S S34 1 0.2226 0.7488 0.4087 1\n S S35 1 0.2453 0.9627 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Cu16S12\n_chemical_formula_sum \"Li7 Cu16 S12\"\n_cell_length_a 6.3625\n_cell_length_b 8.4530\n_cell_length_c 10.7725\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.0000 0.0000 0.5000 1.0000\n Li Li3 1.0000 0.6103 0.0251 0.7500 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li5 1.0000 0.5000 0.5000 0.5000 1.0000\n Li Li6 1.0000 0.8897 0.5251 0.7500 1.0000\n Li Li7 1.0000 0.3897 0.9749 0.2500 1.0000\n Cu Cu1 1.0000 0.6276 0.1699 0.0852 1.0000\n Cu Cu2 1.0000 0.6276 0.1699 0.4148 1.0000\n Cu Cu3 1.0000 0.9861 0.1407 0.7500 1.0000\n Cu Cu4 1.0000 0.0602 0.1628 0.2500 1.0000\n Cu Cu5 1.0000 0.5602 0.3372 0.7500 1.0000\n Cu Cu6 1.0000 0.4861 0.3593 0.2500 1.0000\n Cu Cu7 1.0000 0.1276 0.3301 0.5852 1.0000\n Cu Cu8 1.0000 0.1276 0.3301 0.9148 1.0000\n Cu Cu9 1.0000 0.8724 0.6699 0.0852 1.0000\n Cu Cu10 1.0000 0.8724 0.6699 0.4148 1.0000\n Cu Cu11 1.0000 0.5139 0.6407 0.7500 1.0000\n Cu Cu12 1.0000 0.4398 0.6628 0.2500 1.0000\n Cu Cu13 1.0000 0.9398 0.8372 0.7500 1.0000\n Cu Cu14 1.0000 0.0139 0.8593 0.2500 1.0000\n Cu Cu15 1.0000 0.3724 0.8301 0.5852 1.0000\n Cu Cu16 1.0000 0.3724 0.8301 0.9148 1.0000\n S S1 1.0000 0.7547 0.0373 0.2500 1.0000\n S S2 1.0000 0.7774 0.2512 0.5913 1.0000\n S S3 1.0000 0.7774 0.2512 0.9087 1.0000\n S S4 1.0000 0.2774 0.2488 0.0913 1.0000\n S S5 1.0000 0.2774 0.2488 0.4087 1.0000\n S S6 1.0000 0.2547 0.4627 0.7500 1.0000\n S S7 1.0000 0.7453 0.5373 0.2500 1.0000\n S S8 1.0000 0.7226 0.7512 0.5913 1.0000\n S S9 1.0000 0.7226 0.7512 0.9087 1.0000\n S S10 1.0000 0.2226 0.7488 0.0913 1.0000\n S S11 1.0000 0.2226 0.7488 0.4087 1.0000\n S S12 1.0000 0.2453 0.9627 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li12FeNi3P4(CO7)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4468\n_cell_length_b 8.3777\n_cell_length_c 9.9418\n_cell_angle_alpha 85.4173\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li12FeNi3P4(CO7)4\n_chemical_formula_sum 'Li12 Fe1 Ni3 P4 C4 O28'\n_cell_volume 535.2340\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.9017 0.6186 1\n Li Li1 1 0.0000 0.9049 0.1178 1\n Li Li2 1 0.2294 0.7236 0.8765 1\n Li Li3 1 0.7706 0.7236 0.8765 1\n Li Li4 1 0.2300 0.7247 0.3771 1\n Li Li5 1 0.7700 0.7247 0.3771 1\n Li Li6 1 0.7287 0.2766 0.6234 1\n Li Li7 1 0.2713 0.2766 0.6234 1\n Li Li8 1 0.7276 0.2765 0.1222 1\n Li Li9 1 0.2724 0.2765 0.1222 1\n Li Li10 1 0.5000 0.0969 0.8822 1\n Li Li11 1 0.5000 0.0971 0.3828 1\n Fe Fe12 1 0.0000 0.3373 0.3904 1\n Ni Ni13 1 0.5000 0.6673 0.6044 1\n Ni Ni14 1 0.5000 0.6678 0.1033 1\n Ni Ni15 1 0.0000 0.3327 0.8969 1\n P P16 1 0.0000 0.5858 0.6413 1\n P P17 1 0.0000 0.5884 0.1383 1\n P P18 1 0.5000 0.4150 0.8606 1\n P P19 1 0.5000 0.4142 0.3605 1\n C C20 1 0.5000 0.9608 0.6484 1\n C C21 1 0.5000 0.9610 0.1485 1\n C C22 1 0.0000 0.0394 0.8515 1\n C C23 1 0.0000 0.0335 0.3523 1\n O O24 1 0.5000 0.9234 0.5244 1\n O O25 1 0.0000 0.8919 0.8210 1\n O O26 1 0.5000 0.9242 0.0244 1\n O O27 1 0.5000 0.8443 0.7435 1\n O O28 1 0.0000 0.8866 0.3209 1\n O O29 1 0.5000 0.8444 0.2436 1\n O O30 1 0.1871 0.6905 0.5893 1\n O O31 1 0.8129 0.6905 0.5893 1\n O O32 1 0.1874 0.6920 0.0858 1\n O O33 1 0.8126 0.6920 0.0858 1\n O O34 1 0.5000 0.5823 0.9148 1\n O O35 1 0.0000 0.5631 0.7989 1\n O O36 1 0.5000 0.5816 0.4155 1\n O O37 1 0.0000 0.5699 0.2958 1\n O O38 1 0.5000 0.4376 0.7029 1\n O O39 1 0.0000 0.4182 0.5865 1\n O O40 1 0.5000 0.4374 0.2029 1\n O O41 1 0.0000 0.4178 0.0882 1\n O O42 1 0.3129 0.3093 0.9121 1\n O O43 1 0.6871 0.3093 0.9121 1\n O O44 1 0.6857 0.3087 0.4122 1\n O O45 1 0.3143 0.3087 0.4122 1\n O O46 1 0.0000 0.1561 0.7563 1\n O O47 1 0.5000 0.1084 0.6791 1\n O O48 1 0.0000 0.1495 0.2560 1\n O O49 1 0.0000 0.0773 0.9754 1\n O O50 1 0.5000 0.1087 0.1795 1\n O O51 1 0.0000 0.0703 0.4759 1\n", + "output": "data_image0\n_chemical_formula_structural Li11FeNi3P4C4O28\n_chemical_formula_sum \"Li11 Fe1 Ni3 P4 C4 O28\"\n_cell_length_a 6.4468\n_cell_length_b 8.3777\n_cell_length_c 9.9418\n_cell_angle_alpha 85.4173\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.9017 0.6186 1.0000\n Li Li2 1.0000 0.0000 0.9049 0.1178 1.0000\n Li Li3 1.0000 0.2294 0.7236 0.8765 1.0000\n Li Li4 1.0000 0.7706 0.7236 0.8765 1.0000\n Li Li5 1.0000 0.2300 0.7247 0.3771 1.0000\n Li Li6 1.0000 0.7700 0.7247 0.3771 1.0000\n Li Li7 1.0000 0.7287 0.2766 0.6234 1.0000\n Li Li8 1.0000 0.2713 0.2766 0.6234 1.0000\n Li Li9 1.0000 0.7276 0.2765 0.1222 1.0000\n Li Li10 1.0000 0.5000 0.0969 0.8822 1.0000\n Li Li11 1.0000 0.5000 0.0971 0.3828 1.0000\n Fe Fe1 1.0000 0.0000 0.3373 0.3904 1.0000\n Ni Ni1 1.0000 0.5000 0.6673 0.6044 1.0000\n Ni Ni2 1.0000 0.5000 0.6678 0.1033 1.0000\n Ni Ni3 1.0000 0.0000 0.3327 0.8969 1.0000\n P P1 1.0000 0.0000 0.5858 0.6413 1.0000\n P P2 1.0000 0.0000 0.5884 0.1383 1.0000\n P P3 1.0000 0.5000 0.4150 0.8606 1.0000\n P P4 1.0000 0.5000 0.4142 0.3605 1.0000\n C C1 1.0000 0.5000 0.9608 0.6484 1.0000\n C C2 1.0000 0.5000 0.9610 0.1485 1.0000\n C C3 1.0000 0.0000 0.0394 0.8515 1.0000\n C C4 1.0000 0.0000 0.0335 0.3523 1.0000\n O O1 1.0000 0.5000 0.9234 0.5244 1.0000\n O O2 1.0000 0.0000 0.8919 0.8210 1.0000\n O O3 1.0000 0.5000 0.9242 0.0244 1.0000\n O O4 1.0000 0.5000 0.8443 0.7435 1.0000\n O O5 1.0000 0.0000 0.8866 0.3209 1.0000\n O O6 1.0000 0.5000 0.8444 0.2436 1.0000\n O O7 1.0000 0.1871 0.6905 0.5893 1.0000\n O O8 1.0000 0.8129 0.6905 0.5893 1.0000\n O O9 1.0000 0.1874 0.6920 0.0858 1.0000\n O O10 1.0000 0.8126 0.6920 0.0858 1.0000\n O O11 1.0000 0.5000 0.5823 0.9148 1.0000\n O O12 1.0000 0.0000 0.5631 0.7989 1.0000\n O O13 1.0000 0.5000 0.5816 0.4155 1.0000\n O O14 1.0000 0.0000 0.5699 0.2958 1.0000\n O O15 1.0000 0.5000 0.4376 0.7029 1.0000\n O O16 1.0000 0.0000 0.4182 0.5865 1.0000\n O O17 1.0000 0.5000 0.4374 0.2029 1.0000\n O O18 1.0000 0.0000 0.4178 0.0882 1.0000\n O O19 1.0000 0.3129 0.3093 0.9121 1.0000\n O O20 1.0000 0.6871 0.3093 0.9121 1.0000\n O O21 1.0000 0.6857 0.3087 0.4122 1.0000\n O O22 1.0000 0.3143 0.3087 0.4122 1.0000\n O O23 1.0000 0.0000 0.1561 0.7563 1.0000\n O O24 1.0000 0.5000 0.1084 0.6791 1.0000\n O O25 1.0000 0.0000 0.1495 0.2560 1.0000\n O O26 1.0000 0.0000 0.0773 0.9754 1.0000\n O O27 1.0000 0.5000 0.1087 0.1795 1.0000\n O O28 1.0000 0.0000 0.0703 0.4759 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_InFe17O24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4768\n_cell_length_b 10.4768\n_cell_length_c 10.4768\n_cell_angle_alpha 146.7156\n_cell_angle_beta 131.5304\n_cell_angle_gamma 60.0678\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InFe17O24\n_chemical_formula_sum 'In1 Fe17 O24'\n_cell_volume 468.1515\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.8703 0.0000 0.8703 1\n Fe Fe1 1 0.7549 0.2518 0.5031 1\n Fe Fe2 1 0.9213 0.4175 0.5038 1\n Fe Fe3 1 0.9650 0.8352 0.1298 1\n Fe Fe4 1 0.9158 0.9154 0.4948 1\n Fe Fe5 1 0.9158 0.4209 0.0004 1\n Fe Fe6 1 0.1999 0.3344 0.8655 1\n Fe Fe7 1 0.0862 0.5825 0.5038 1\n Fe Fe8 1 0.2514 0.7482 0.5031 1\n Fe Fe9 1 0.4071 0.9155 0.4916 1\n Fe Fe10 1 0.2946 0.1648 0.1298 1\n Fe Fe11 1 0.2522 0.2548 0.5071 1\n Fe Fe12 1 0.2522 0.7452 0.9974 1\n Fe Fe13 1 0.5794 0.5791 0.4948 1\n Fe Fe14 1 0.5794 0.0846 0.0004 1\n Fe Fe15 1 0.5311 0.6656 0.8655 1\n Fe Fe16 1 0.5761 0.0845 0.4916 1\n Fe Fe17 1 0.6357 0.5000 0.1357 1\n O O18 1 0.8372 0.1054 0.2707 1\n O O19 1 0.8372 0.5666 0.7319 1\n O O20 1 0.9869 0.2507 0.7362 1\n O O21 1 0.8195 0.0916 0.7279 1\n O O22 1 0.1513 0.4191 0.7323 1\n O O23 1 0.1805 0.9215 0.2590 1\n O O24 1 0.0077 0.7487 0.2590 1\n O O25 1 0.8570 0.5833 0.2737 1\n O O26 1 0.1653 0.8946 0.7319 1\n O O27 1 0.1653 0.4334 0.2707 1\n O O28 1 0.3265 0.5980 0.2594 1\n O O29 1 0.0104 0.7145 0.7249 1\n O O30 1 0.0104 0.2855 0.2959 1\n O O31 1 0.3265 0.0671 0.7285 1\n O O32 1 0.3132 0.5809 0.7323 1\n O O33 1 0.4855 0.7493 0.7362 1\n O O34 1 0.6362 0.9084 0.7279 1\n O O35 1 0.3375 0.0785 0.2590 1\n O O36 1 0.5103 0.2513 0.2590 1\n O O37 1 0.6904 0.4167 0.2737 1\n O O38 1 0.4975 0.2376 0.7351 1\n O O39 1 0.4975 0.7624 0.2600 1\n O O40 1 0.6614 0.9329 0.2594 1\n O O41 1 0.6614 0.4020 0.7285 1\n", + "output": "data_image0\n_chemical_formula_structural InFe16O24\n_chemical_formula_sum \"In1 Fe16 O24\"\n_cell_length_a 10.4768\n_cell_length_b 10.4768\n_cell_length_c 10.4768\n_cell_angle_alpha 146.7156\n_cell_angle_beta 131.5304\n_cell_angle_gamma 60.0678\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1.0000 0.8703 0.0000 0.8703 1.0000\n Fe Fe1 1.0000 0.7549 0.2518 0.5031 1.0000\n Fe Fe2 1.0000 0.9213 0.4175 0.5038 1.0000\n Fe Fe3 1.0000 0.9650 0.8352 0.1298 1.0000\n Fe Fe4 1.0000 0.9158 0.9154 0.4948 1.0000\n Fe Fe5 1.0000 0.9158 0.4209 0.0004 1.0000\n Fe Fe6 1.0000 0.1999 0.3344 0.8655 1.0000\n Fe Fe7 1.0000 0.0862 0.5825 0.5038 1.0000\n Fe Fe8 1.0000 0.2514 0.7482 0.5031 1.0000\n Fe Fe9 1.0000 0.4071 0.9155 0.4916 1.0000\n Fe Fe10 1.0000 0.2522 0.2548 0.5071 1.0000\n Fe Fe11 1.0000 0.2522 0.7452 0.9974 1.0000\n Fe Fe12 1.0000 0.5794 0.5791 0.4948 1.0000\n Fe Fe13 1.0000 0.5794 0.0846 0.0004 1.0000\n Fe Fe14 1.0000 0.5311 0.6656 0.8655 1.0000\n Fe Fe15 1.0000 0.5761 0.0845 0.4916 1.0000\n Fe Fe16 1.0000 0.6357 0.5000 0.1357 1.0000\n O O1 1.0000 0.8372 0.1054 0.2707 1.0000\n O O2 1.0000 0.8372 0.5666 0.7319 1.0000\n O O3 1.0000 0.9869 0.2507 0.7362 1.0000\n O O4 1.0000 0.8195 0.0916 0.7279 1.0000\n O O5 1.0000 0.1513 0.4191 0.7323 1.0000\n O O6 1.0000 0.1805 0.9215 0.2590 1.0000\n O O7 1.0000 0.0077 0.7487 0.2590 1.0000\n O O8 1.0000 0.8570 0.5833 0.2737 1.0000\n O O9 1.0000 0.1653 0.8946 0.7319 1.0000\n O O10 1.0000 0.1653 0.4334 0.2707 1.0000\n O O11 1.0000 0.3265 0.5980 0.2594 1.0000\n O O12 1.0000 0.0104 0.7145 0.7249 1.0000\n O O13 1.0000 0.0104 0.2855 0.2959 1.0000\n O O14 1.0000 0.3265 0.0671 0.7285 1.0000\n O O15 1.0000 0.3132 0.5809 0.7323 1.0000\n O O16 1.0000 0.4855 0.7493 0.7362 1.0000\n O O17 1.0000 0.6362 0.9084 0.7279 1.0000\n O O18 1.0000 0.3375 0.0785 0.2590 1.0000\n O O19 1.0000 0.5103 0.2513 0.2590 1.0000\n O O20 1.0000 0.6904 0.4167 0.2737 1.0000\n O O21 1.0000 0.4975 0.2376 0.7351 1.0000\n O O22 1.0000 0.4975 0.7624 0.2600 1.0000\n O O23 1.0000 0.6614 0.9329 0.2594 1.0000\n O O24 1.0000 0.6614 0.4020 0.7285 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba2YBr7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.4321\n_cell_length_b 7.5951\n_cell_length_c 13.2781\n_cell_angle_alpha 83.1678\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YBr7\n_chemical_formula_sum 'Ba8 Y4 Br28'\n_cell_volume 1445.1061\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5443 0.7692 0.7440 1\n Ba Ba1 1 0.1363 0.7351 0.6247 1\n Ba Ba2 1 0.7855 0.7474 0.1251 1\n Ba Ba3 1 0.3690 0.7017 0.2332 1\n Ba Ba4 1 0.8690 0.2983 0.7668 1\n Ba Ba5 1 0.2855 0.2526 0.8749 1\n Ba Ba6 1 0.6363 0.2649 0.3753 1\n Ba Ba7 1 0.0443 0.2308 0.2560 1\n Y Y8 1 0.8449 0.8132 0.5471 1\n Y Y9 1 0.0761 0.7953 0.0444 1\n Y Y10 1 0.5761 0.2047 0.9556 1\n Y Y11 1 0.3449 0.1868 0.4529 1\n Br Br12 1 0.7060 0.9623 0.8902 1\n Br Br13 1 0.4372 0.9411 0.9837 1\n Br Br14 1 0.4972 0.9581 0.5023 1\n Br Br15 1 0.1514 0.8841 0.8556 1\n Br Br16 1 0.2332 0.9102 0.3943 1\n Br Br17 1 0.7713 0.8927 0.3560 1\n Br Br18 1 0.9148 0.7912 0.7443 1\n Br Br19 1 0.0105 0.7722 0.2446 1\n Br Br20 1 0.3361 0.6162 0.7273 1\n Br Br21 1 0.5871 0.6228 0.2245 1\n Br Br22 1 0.7015 0.5703 0.6073 1\n Br Br23 1 0.7052 0.4795 0.9027 1\n Br Br24 1 0.9546 0.5185 0.5296 1\n Br Br25 1 0.4507 0.4652 0.9890 1\n Br Br26 1 0.9507 0.5348 0.0110 1\n Br Br27 1 0.4546 0.4815 0.4704 1\n Br Br28 1 0.2052 0.5205 0.0973 1\n Br Br29 1 0.2015 0.4297 0.3927 1\n Br Br30 1 0.0871 0.3772 0.7755 1\n Br Br31 1 0.8361 0.3838 0.2727 1\n Br Br32 1 0.5105 0.2278 0.7554 1\n Br Br33 1 0.4148 0.2088 0.2557 1\n Br Br34 1 0.2713 0.1073 0.6440 1\n Br Br35 1 0.7332 0.0898 0.6057 1\n Br Br36 1 0.6514 0.1159 0.1444 1\n Br Br37 1 0.9972 0.0419 0.4977 1\n Br Br38 1 0.9372 0.0589 0.0163 1\n Br Br39 1 0.2060 0.0377 0.1098 1\n", + "output": "data_image0\n_chemical_formula_structural Ba8Y4Br27\n_chemical_formula_sum \"Ba8 Y4 Br27\"\n_cell_length_a 14.4321\n_cell_length_b 7.5951\n_cell_length_c 13.2781\n_cell_angle_alpha 83.1678\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.5443 0.7692 0.7440 1.0000\n Ba Ba2 1.0000 0.1363 0.7351 0.6247 1.0000\n Ba Ba3 1.0000 0.7855 0.7474 0.1251 1.0000\n Ba Ba4 1.0000 0.3690 0.7017 0.2332 1.0000\n Ba Ba5 1.0000 0.8690 0.2983 0.7668 1.0000\n Ba Ba6 1.0000 0.2855 0.2526 0.8749 1.0000\n Ba Ba7 1.0000 0.6363 0.2649 0.3753 1.0000\n Ba Ba8 1.0000 0.0443 0.2308 0.2560 1.0000\n Y Y1 1.0000 0.8450 0.8132 0.5471 1.0000\n Y Y2 1.0000 0.0761 0.7953 0.0444 1.0000\n Y Y3 1.0000 0.5761 0.2047 0.9556 1.0000\n Y Y4 1.0000 0.3449 0.1868 0.4529 1.0000\n Br Br1 1.0000 0.7060 0.9623 0.8902 1.0000\n Br Br2 1.0000 0.4972 0.9581 0.5023 1.0000\n Br Br3 1.0000 0.1514 0.8841 0.8556 1.0000\n Br Br4 1.0000 0.2332 0.9102 0.3943 1.0000\n Br Br5 1.0000 0.7713 0.8927 0.3560 1.0000\n Br Br6 1.0000 0.9148 0.7912 0.7443 1.0000\n Br Br7 1.0000 0.0105 0.7722 0.2446 1.0000\n Br Br8 1.0000 0.3361 0.6162 0.7273 1.0000\n Br Br9 1.0000 0.5871 0.6228 0.2245 1.0000\n Br Br10 1.0000 0.7015 0.5703 0.6073 1.0000\n Br Br11 1.0000 0.7052 0.4795 0.9027 1.0000\n Br Br12 1.0000 0.9546 0.5185 0.5296 1.0000\n Br Br13 1.0000 0.4507 0.4652 0.9890 1.0000\n Br Br14 1.0000 0.9507 0.5348 0.0110 1.0000\n Br Br15 1.0000 0.4546 0.4815 0.4704 1.0000\n Br Br16 1.0000 0.2052 0.5205 0.0973 1.0000\n Br Br17 1.0000 0.2015 0.4297 0.3927 1.0000\n Br Br18 1.0000 0.0871 0.3772 0.7755 1.0000\n Br Br19 1.0000 0.8361 0.3838 0.2727 1.0000\n Br Br20 1.0000 0.5105 0.2278 0.7554 1.0000\n Br Br21 1.0000 0.4148 0.2088 0.2557 1.0000\n Br Br22 1.0000 0.2713 0.1073 0.6440 1.0000\n Br Br23 1.0000 0.7332 0.0898 0.6057 1.0000\n Br Br24 1.0000 0.6514 0.1159 0.1444 1.0000\n Br Br25 1.0000 0.9972 0.0419 0.4977 1.0000\n Br Br26 1.0000 0.9372 0.0589 0.0163 1.0000\n Br Br27 1.0000 0.2060 0.0377 0.1098 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 45 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5Mn2P2(CO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4361\n_cell_length_b 8.5127\n_cell_length_c 10.1088\n_cell_angle_alpha 86.0410\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Mn2P2(CO7)2\n_chemical_formula_sum 'Li10 Mn4 P4 C4 O28'\n_cell_volume 552.5259\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.9050 0.8659 1\n Li Li1 1 0.9831 0.7460 0.6134 1\n Li Li2 1 0.5169 0.7460 0.6134 1\n Li Li3 1 0.9769 0.7416 0.1302 1\n Li Li4 1 0.5231 0.7416 0.1302 1\n Li Li5 1 0.4831 0.2540 0.3866 1\n Li Li6 1 0.0169 0.2540 0.3866 1\n Li Li7 1 0.4769 0.2584 0.8698 1\n Li Li8 1 0.0231 0.2584 0.8698 1\n Li Li9 1 0.2500 0.0950 0.1341 1\n Mn Mn10 1 0.2500 0.6576 0.3551 1\n Mn Mn11 1 0.2500 0.6642 0.8537 1\n Mn Mn12 1 0.7500 0.3424 0.6449 1\n Mn Mn13 1 0.7500 0.3358 0.1463 1\n P P14 1 0.7500 0.5823 0.3879 1\n P P15 1 0.7500 0.5853 0.8897 1\n P P16 1 0.2500 0.4177 0.6121 1\n P P17 1 0.2500 0.4147 0.1103 1\n C C18 1 0.2500 0.9586 0.3885 1\n C C19 1 0.2500 0.9592 0.8983 1\n C C20 1 0.7500 0.0414 0.6115 1\n C C21 1 0.7500 0.0408 0.1017 1\n O O22 1 0.2500 0.9202 0.2668 1\n O O23 1 0.7500 0.8985 0.5804 1\n O O24 1 0.2500 0.9236 0.7784 1\n O O25 1 0.2500 0.8406 0.4812 1\n O O26 1 0.7500 0.8964 0.0656 1\n O O27 1 0.2500 0.8439 0.9939 1\n O O28 1 0.9406 0.6743 0.3306 1\n O O29 1 0.5594 0.6743 0.3306 1\n O O30 1 0.9360 0.6878 0.8363 1\n O O31 1 0.5640 0.6878 0.8363 1\n O O32 1 0.2500 0.5899 0.6559 1\n O O33 1 0.7500 0.5744 0.5423 1\n O O34 1 0.2500 0.5816 0.1617 1\n O O35 1 0.7500 0.5687 0.0438 1\n O O36 1 0.2500 0.4256 0.4577 1\n O O37 1 0.7500 0.4101 0.3441 1\n O O38 1 0.2500 0.4313 0.9562 1\n O O39 1 0.7500 0.4184 0.8383 1\n O O40 1 0.0594 0.3257 0.6694 1\n O O41 1 0.4406 0.3257 0.6694 1\n O O42 1 0.4360 0.3122 0.1637 1\n O O43 1 0.0640 0.3122 0.1637 1\n O O44 1 0.7500 0.1594 0.5188 1\n O O45 1 0.2500 0.1015 0.4196 1\n O O46 1 0.7500 0.1561 0.0061 1\n O O47 1 0.7500 0.0798 0.7332 1\n O O48 1 0.2500 0.1036 0.9344 1\n O O49 1 0.7500 0.0764 0.2216 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Mn4P4C4O27\n_chemical_formula_sum \"Li10 Mn4 P4 C4 O27\"\n_cell_length_a 6.4361\n_cell_length_b 8.5127\n_cell_length_c 10.1088\n_cell_angle_alpha 86.0410\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.9050 0.8659 1.0000\n Li Li2 1.0000 0.9831 0.7460 0.6134 1.0000\n Li Li3 1.0000 0.5169 0.7460 0.6134 1.0000\n Li Li4 1.0000 0.9769 0.7416 0.1302 1.0000\n Li Li5 1.0000 0.5231 0.7416 0.1302 1.0000\n Li Li6 1.0000 0.4831 0.2540 0.3866 1.0000\n Li Li7 1.0000 0.0169 0.2540 0.3866 1.0000\n Li Li8 1.0000 0.4769 0.2584 0.8698 1.0000\n Li Li9 1.0000 0.0231 0.2584 0.8698 1.0000\n Li Li10 1.0000 0.2500 0.0950 0.1341 1.0000\n Mn Mn1 1.0000 0.2500 0.6576 0.3551 1.0000\n Mn Mn2 1.0000 0.2500 0.6642 0.8537 1.0000\n Mn Mn3 1.0000 0.7500 0.3424 0.6449 1.0000\n Mn Mn4 1.0000 0.7500 0.3358 0.1463 1.0000\n P P1 1.0000 0.7500 0.5823 0.3879 1.0000\n P P2 1.0000 0.7500 0.5853 0.8897 1.0000\n P P3 1.0000 0.2500 0.4177 0.6121 1.0000\n P P4 1.0000 0.2500 0.4147 0.1103 1.0000\n C C1 1.0000 0.2500 0.9586 0.3885 1.0000\n C C2 1.0000 0.2500 0.9592 0.8983 1.0000\n C C3 1.0000 0.7500 0.0414 0.6115 1.0000\n C C4 1.0000 0.7500 0.0408 0.1017 1.0000\n O O1 1.0000 0.2500 0.9202 0.2668 1.0000\n O O2 1.0000 0.7500 0.8985 0.5804 1.0000\n O O3 1.0000 0.2500 0.9236 0.7784 1.0000\n O O4 1.0000 0.2500 0.8406 0.4812 1.0000\n O O5 1.0000 0.7500 0.8964 0.0656 1.0000\n O O6 1.0000 0.2500 0.8439 0.9939 1.0000\n O O7 1.0000 0.9406 0.6743 0.3306 1.0000\n O O8 1.0000 0.5594 0.6743 0.3306 1.0000\n O O9 1.0000 0.9360 0.6878 0.8363 1.0000\n O O10 1.0000 0.5640 0.6878 0.8363 1.0000\n O O11 1.0000 0.2500 0.5899 0.6559 1.0000\n O O12 1.0000 0.7500 0.5744 0.5423 1.0000\n O O13 1.0000 0.2500 0.5816 0.1617 1.0000\n O O14 1.0000 0.7500 0.5687 0.0438 1.0000\n O O15 1.0000 0.2500 0.4256 0.4577 1.0000\n O O16 1.0000 0.7500 0.4101 0.3441 1.0000\n O O17 1.0000 0.2500 0.4313 0.9562 1.0000\n O O18 1.0000 0.7500 0.4184 0.8383 1.0000\n O O19 1.0000 0.0594 0.3257 0.6694 1.0000\n O O20 1.0000 0.4406 0.3257 0.6694 1.0000\n O O21 1.0000 0.4360 0.3122 0.1637 1.0000\n O O22 1.0000 0.0640 0.3122 0.1637 1.0000\n O O23 1.0000 0.7500 0.1594 0.5188 1.0000\n O O24 1.0000 0.7500 0.1561 0.0061 1.0000\n O O25 1.0000 0.7500 0.0798 0.7332 1.0000\n O O26 1.0000 0.2500 0.1036 0.9344 1.0000\n O O27 1.0000 0.7500 0.0764 0.2216 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 30 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5Mn2P2(CO7)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4423\n_cell_length_b 8.5136\n_cell_length_c 10.0910\n_cell_angle_alpha 86.0988\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Mn2P2(CO7)2\n_chemical_formula_sum 'Li10 Mn4 P4 C4 O28'\n_cell_volume 552.1851\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7500 0.9030 0.6171 1\n Li Li1 1 0.9799 0.7523 0.8807 1\n Li Li2 1 0.5201 0.7523 0.8807 1\n Li Li3 1 0.9793 0.7383 0.3640 1\n Li Li4 1 0.5207 0.7383 0.3640 1\n Li Li5 1 0.4793 0.2617 0.6360 1\n Li Li6 1 0.0207 0.2617 0.6360 1\n Li Li7 1 0.4799 0.2477 0.1193 1\n Li Li8 1 0.0201 0.2477 0.1193 1\n Li Li9 1 0.2500 0.0970 0.3829 1\n Mn Mn10 1 0.2500 0.6613 0.6074 1\n Mn Mn11 1 0.2500 0.6588 0.1014 1\n Mn Mn12 1 0.7500 0.3412 0.8986 1\n Mn Mn13 1 0.7500 0.3387 0.3926 1\n P P14 1 0.7500 0.5857 0.6389 1\n P P15 1 0.7500 0.5816 0.1367 1\n P P16 1 0.2500 0.4184 0.8633 1\n P P17 1 0.2500 0.4143 0.3611 1\n C C18 1 0.2500 0.9642 0.6394 1\n C C19 1 0.2500 0.9535 0.1463 1\n C C20 1 0.7500 0.0465 0.8537 1\n C C21 1 0.7500 0.0358 0.3606 1\n O O22 1 0.2500 0.9241 0.5168 1\n O O23 1 0.7500 0.9039 0.8148 1\n O O24 1 0.2500 0.9198 0.0255 1\n O O25 1 0.2500 0.8480 0.7328 1\n O O26 1 0.7500 0.8928 0.3318 1\n O O27 1 0.2500 0.8350 0.2401 1\n O O28 1 0.9363 0.6880 0.5856 1\n O O29 1 0.5637 0.6880 0.5856 1\n O O30 1 0.9401 0.6736 0.0793 1\n O O31 1 0.5599 0.6736 0.0793 1\n O O32 1 0.2500 0.5915 0.9052 1\n O O33 1 0.7500 0.5702 0.7930 1\n O O34 1 0.2500 0.5807 0.4137 1\n O O35 1 0.7500 0.5728 0.2919 1\n O O36 1 0.2500 0.4272 0.7081 1\n O O37 1 0.7500 0.4193 0.5863 1\n O O38 1 0.2500 0.4298 0.2070 1\n O O39 1 0.7500 0.4085 0.0948 1\n O O40 1 0.0599 0.3264 0.9207 1\n O O41 1 0.4401 0.3264 0.9207 1\n O O42 1 0.4363 0.3120 0.4144 1\n O O43 1 0.0637 0.3120 0.4144 1\n O O44 1 0.7500 0.1650 0.7599 1\n O O45 1 0.2500 0.1072 0.6682 1\n O O46 1 0.7500 0.1520 0.2672 1\n O O47 1 0.7500 0.0802 0.9745 1\n O O48 1 0.2500 0.0961 0.1852 1\n O O49 1 0.7500 0.0759 0.4832 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Mn4P4C4O27\n_chemical_formula_sum \"Li10 Mn4 P4 C4 O27\"\n_cell_length_a 6.4423\n_cell_length_b 8.5136\n_cell_length_c 10.0910\n_cell_angle_alpha 86.0988\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7500 0.9030 0.6171 1.0000\n Li Li2 1.0000 0.9799 0.7523 0.8807 1.0000\n Li Li3 1.0000 0.5201 0.7523 0.8807 1.0000\n Li Li4 1.0000 0.9793 0.7383 0.3640 1.0000\n Li Li5 1.0000 0.5207 0.7383 0.3640 1.0000\n Li Li6 1.0000 0.4793 0.2617 0.6360 1.0000\n Li Li7 1.0000 0.0207 0.2617 0.6360 1.0000\n Li Li8 1.0000 0.4799 0.2477 0.1193 1.0000\n Li Li9 1.0000 0.0201 0.2477 0.1193 1.0000\n Li Li10 1.0000 0.2500 0.0970 0.3829 1.0000\n Mn Mn1 1.0000 0.2500 0.6613 0.6074 1.0000\n Mn Mn2 1.0000 0.2500 0.6588 0.1014 1.0000\n Mn Mn3 1.0000 0.7500 0.3412 0.8986 1.0000\n Mn Mn4 1.0000 0.7500 0.3387 0.3926 1.0000\n P P1 1.0000 0.7500 0.5857 0.6389 1.0000\n P P2 1.0000 0.7500 0.5816 0.1367 1.0000\n P P3 1.0000 0.2500 0.4184 0.8633 1.0000\n P P4 1.0000 0.2500 0.4143 0.3611 1.0000\n C C1 1.0000 0.2500 0.9642 0.6394 1.0000\n C C2 1.0000 0.2500 0.9535 0.1463 1.0000\n C C3 1.0000 0.7500 0.0465 0.8537 1.0000\n C C4 1.0000 0.7500 0.0358 0.3606 1.0000\n O O1 1.0000 0.2500 0.9241 0.5168 1.0000\n O O2 1.0000 0.7500 0.9039 0.8148 1.0000\n O O3 1.0000 0.2500 0.9198 0.0255 1.0000\n O O4 1.0000 0.2500 0.8480 0.7328 1.0000\n O O5 1.0000 0.7500 0.8928 0.3318 1.0000\n O O6 1.0000 0.2500 0.8350 0.2401 1.0000\n O O7 1.0000 0.9363 0.6880 0.5856 1.0000\n O O8 1.0000 0.5637 0.6880 0.5856 1.0000\n O O9 1.0000 0.5599 0.6736 0.0793 1.0000\n O O10 1.0000 0.2500 0.5915 0.9052 1.0000\n O O11 1.0000 0.7500 0.5702 0.7930 1.0000\n O O12 1.0000 0.2500 0.5807 0.4137 1.0000\n O O13 1.0000 0.7500 0.5728 0.2919 1.0000\n O O14 1.0000 0.2500 0.4272 0.7081 1.0000\n O O15 1.0000 0.7500 0.4193 0.5863 1.0000\n O O16 1.0000 0.2500 0.4298 0.2070 1.0000\n O O17 1.0000 0.7500 0.4085 0.0948 1.0000\n O O18 1.0000 0.0599 0.3264 0.9207 1.0000\n O O19 1.0000 0.4401 0.3264 0.9207 1.0000\n O O20 1.0000 0.4363 0.3120 0.4144 1.0000\n O O21 1.0000 0.0637 0.3120 0.4144 1.0000\n O O22 1.0000 0.7500 0.1650 0.7599 1.0000\n O O23 1.0000 0.2500 0.1072 0.6682 1.0000\n O O24 1.0000 0.7500 0.1520 0.2672 1.0000\n O O25 1.0000 0.7500 0.0802 0.9745 1.0000\n O O26 1.0000 0.2500 0.0961 0.1852 1.0000\n O O27 1.0000 0.7500 0.0759 0.4832 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaLaCl5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9483\n_cell_length_b 7.3127\n_cell_length_c 19.1359\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLaCl5\n_chemical_formula_sum 'Ba4 La4 Cl20'\n_cell_volume 832.3733\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.7817 0.2500 0.0564 1\n Ba Ba1 1 0.2817 0.7500 0.4436 1\n Ba Ba2 1 0.7183 0.2500 0.5564 1\n Ba Ba3 1 0.2183 0.7500 0.9436 1\n La La4 1 0.4332 0.7500 0.1787 1\n La La5 1 0.9332 0.2500 0.3213 1\n La La6 1 0.0668 0.7500 0.6787 1\n La La7 1 0.5668 0.2500 0.8213 1\n Cl Cl8 1 0.7230 0.7500 0.0630 1\n Cl Cl9 1 0.2430 0.4936 0.0860 1\n Cl Cl10 1 0.2430 0.0064 0.0860 1\n Cl Cl11 1 0.7635 0.4774 0.2074 1\n Cl Cl12 1 0.7635 0.0226 0.2074 1\n Cl Cl13 1 0.2635 0.9774 0.2926 1\n Cl Cl14 1 0.2635 0.5226 0.2926 1\n Cl Cl15 1 0.7430 0.9936 0.4140 1\n Cl Cl16 1 0.7430 0.5064 0.4140 1\n Cl Cl17 1 0.2230 0.2500 0.4370 1\n Cl Cl18 1 0.7770 0.7500 0.5630 1\n Cl Cl19 1 0.2570 0.4936 0.5860 1\n Cl Cl20 1 0.2570 0.0064 0.5860 1\n Cl Cl21 1 0.7365 0.4774 0.7074 1\n Cl Cl22 1 0.7365 0.0226 0.7074 1\n Cl Cl23 1 0.2365 0.9774 0.7926 1\n Cl Cl24 1 0.2365 0.5226 0.7926 1\n Cl Cl25 1 0.7570 0.9936 0.9140 1\n Cl Cl26 1 0.7570 0.5064 0.9140 1\n Cl Cl27 1 0.2770 0.2500 0.9370 1\n", + "output": "data_image0\n_chemical_formula_structural Ba4La3Cl20\n_chemical_formula_sum \"Ba4 La3 Cl20\"\n_cell_length_a 5.9483\n_cell_length_b 7.3127\n_cell_length_c 19.1359\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.7817 0.2500 0.0564 1.0000\n Ba Ba2 1.0000 0.2817 0.7500 0.4436 1.0000\n Ba Ba3 1.0000 0.7183 0.2500 0.5564 1.0000\n Ba Ba4 1.0000 0.2183 0.7500 0.9436 1.0000\n La La1 1.0000 0.9332 0.2500 0.3213 1.0000\n La La2 1.0000 0.0668 0.7500 0.6787 1.0000\n La La3 1.0000 0.5668 0.2500 0.8213 1.0000\n Cl Cl1 1.0000 0.7230 0.7500 0.0630 1.0000\n Cl Cl2 1.0000 0.2430 0.4936 0.0860 1.0000\n Cl Cl3 1.0000 0.2430 0.0064 0.0860 1.0000\n Cl Cl4 1.0000 0.7635 0.4774 0.2074 1.0000\n Cl Cl5 1.0000 0.7635 0.0226 0.2074 1.0000\n Cl Cl6 1.0000 0.2635 0.9774 0.2926 1.0000\n Cl Cl7 1.0000 0.2635 0.5226 0.2926 1.0000\n Cl Cl8 1.0000 0.7430 0.9936 0.4140 1.0000\n Cl Cl9 1.0000 0.7430 0.5064 0.4140 1.0000\n Cl Cl10 1.0000 0.2230 0.2500 0.4370 1.0000\n Cl Cl11 1.0000 0.7770 0.7500 0.5630 1.0000\n Cl Cl12 1.0000 0.2570 0.4936 0.5860 1.0000\n Cl Cl13 1.0000 0.2570 0.0064 0.5860 1.0000\n Cl Cl14 1.0000 0.7365 0.4774 0.7074 1.0000\n Cl Cl15 1.0000 0.7365 0.0226 0.7074 1.0000\n Cl Cl16 1.0000 0.2365 0.9774 0.7926 1.0000\n Cl Cl17 1.0000 0.2365 0.5226 0.7926 1.0000\n Cl Cl18 1.0000 0.7570 0.9936 0.9140 1.0000\n Cl Cl19 1.0000 0.7570 0.5064 0.9140 1.0000\n Cl Cl20 1.0000 0.2770 0.2500 0.9370 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 16 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Y2Ge2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8475\n_cell_length_b 6.8690\n_cell_length_c 12.4064\n_cell_angle_alpha 93.8519\n_cell_angle_beta 92.9679\n_cell_angle_gamma 92.6161\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Ge2O7\n_chemical_formula_sum 'Y8 Ge8 O28'\n_cell_volume 580.7274\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.6853 0.1684 0.8811 1\n Y Y1 1 0.9544 0.6681 0.8874 1\n Y Y2 1 0.3663 0.2300 0.6307 1\n Y Y3 1 0.8890 0.9192 0.6436 1\n Y Y4 1 0.1110 0.0808 0.3564 1\n Y Y5 1 0.6337 0.7700 0.3693 1\n Y Y6 1 0.0456 0.3319 0.1126 1\n Y Y7 1 0.3147 0.8316 0.1189 1\n Ge Ge8 1 0.1685 0.1470 0.8864 1\n Ge Ge9 1 0.4860 0.6677 0.8362 1\n Ge Ge10 1 0.8553 0.3858 0.6223 1\n Ge Ge11 1 0.3899 0.7351 0.6028 1\n Ge Ge12 1 0.6101 0.2649 0.3972 1\n Ge Ge13 1 0.1447 0.6142 0.3777 1\n Ge Ge14 1 0.5140 0.3323 0.1638 1\n Ge Ge15 1 0.8315 0.8530 0.1136 1\n O O16 1 0.7554 0.9035 0.9818 1\n O O17 1 0.0010 0.3363 0.9176 1\n O O18 1 0.2915 0.7168 0.9185 1\n O O19 1 0.6589 0.5078 0.8826 1\n O O20 1 0.3664 0.2113 0.8123 1\n O O21 1 0.9919 0.9797 0.8167 1\n O O22 1 0.6006 0.8688 0.7767 1\n O O23 1 0.3909 0.5539 0.7006 1\n O O24 1 0.7064 0.2132 0.6887 1\n O O25 1 0.9296 0.6042 0.6967 1\n O O26 1 0.2251 0.9190 0.6225 1\n O O27 1 0.0386 0.2250 0.5823 1\n O O28 1 0.6026 0.8365 0.5490 1\n O O29 1 0.7043 0.4404 0.5070 1\n O O30 1 0.2957 0.5596 0.4930 1\n O O31 1 0.3974 0.1635 0.4510 1\n O O32 1 0.9614 0.7750 0.4177 1\n O O33 1 0.7749 0.0810 0.3775 1\n O O34 1 0.0704 0.3958 0.3033 1\n O O35 1 0.2936 0.7868 0.3113 1\n O O36 1 0.6091 0.4461 0.2994 1\n O O37 1 0.3994 0.1312 0.2233 1\n O O38 1 0.0081 0.0203 0.1833 1\n O O39 1 0.6336 0.7887 0.1877 1\n O O40 1 0.3411 0.4922 0.1174 1\n O O41 1 0.7085 0.2832 0.0815 1\n O O42 1 0.9990 0.6636 0.0824 1\n O O43 1 0.2446 0.0965 0.0182 1\n", + "output": "data_image0\n_chemical_formula_structural Y8Ge8O27\n_chemical_formula_sum \"Y8 Ge8 O27\"\n_cell_length_a 6.8475\n_cell_length_b 6.8690\n_cell_length_c 12.4064\n_cell_angle_alpha 93.8519\n_cell_angle_beta 92.9679\n_cell_angle_gamma 92.6161\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.6853 0.1684 0.8811 1.0000\n Y Y2 1.0000 0.9544 0.6681 0.8874 1.0000\n Y Y3 1.0000 0.3663 0.2300 0.6307 1.0000\n Y Y4 1.0000 0.8890 0.9192 0.6436 1.0000\n Y Y5 1.0000 0.1110 0.0808 0.3564 1.0000\n Y Y6 1.0000 0.6337 0.7700 0.3693 1.0000\n Y Y7 1.0000 0.0456 0.3319 0.1126 1.0000\n Y Y8 1.0000 0.3147 0.8316 0.1189 1.0000\n Ge Ge1 1.0000 0.1685 0.1470 0.8864 1.0000\n Ge Ge2 1.0000 0.4860 0.6677 0.8362 1.0000\n Ge Ge3 1.0000 0.8553 0.3858 0.6223 1.0000\n Ge Ge4 1.0000 0.3899 0.7351 0.6028 1.0000\n Ge Ge5 1.0000 0.6101 0.2649 0.3972 1.0000\n Ge Ge6 1.0000 0.1447 0.6142 0.3777 1.0000\n Ge Ge7 1.0000 0.5140 0.3323 0.1638 1.0000\n Ge Ge8 1.0000 0.8315 0.8530 0.1136 1.0000\n O O1 1.0000 0.0010 0.3363 0.9176 1.0000\n O O2 1.0000 0.2915 0.7168 0.9185 1.0000\n O O3 1.0000 0.6589 0.5078 0.8826 1.0000\n O O4 1.0000 0.3664 0.2113 0.8123 1.0000\n O O5 1.0000 0.9919 0.9797 0.8167 1.0000\n O O6 1.0000 0.6006 0.8688 0.7767 1.0000\n O O7 1.0000 0.3909 0.5539 0.7006 1.0000\n O O8 1.0000 0.7064 0.2132 0.6887 1.0000\n O O9 1.0000 0.9296 0.6042 0.6967 1.0000\n O O10 1.0000 0.2251 0.9190 0.6225 1.0000\n O O11 1.0000 0.0386 0.2250 0.5823 1.0000\n O O12 1.0000 0.6026 0.8365 0.5490 1.0000\n O O13 1.0000 0.7043 0.4404 0.5070 1.0000\n O O14 1.0000 0.2957 0.5596 0.4930 1.0000\n O O15 1.0000 0.3974 0.1635 0.4510 1.0000\n O O16 1.0000 0.9614 0.7750 0.4177 1.0000\n O O17 1.0000 0.7749 0.0810 0.3775 1.0000\n O O18 1.0000 0.0704 0.3958 0.3033 1.0000\n O O19 1.0000 0.2936 0.7868 0.3113 1.0000\n O O20 1.0000 0.6091 0.4461 0.2994 1.0000\n O O21 1.0000 0.3994 0.1312 0.2233 1.0000\n O O22 1.0000 0.0081 0.0203 0.1833 1.0000\n O O23 1.0000 0.6336 0.7887 0.1877 1.0000\n O O24 1.0000 0.3411 0.4922 0.1174 1.0000\n O O25 1.0000 0.7085 0.2832 0.0815 1.0000\n O O26 1.0000 0.9990 0.6637 0.0824 1.0000\n O O27 1.0000 0.2446 0.0965 0.0182 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbB3Te2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6952\n_cell_length_b 6.2465\n_cell_length_c 13.5636\n_cell_angle_alpha 75.6971\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbB3Te2O9\n_chemical_formula_sum 'Rb2 B6 Te4 O18'\n_cell_volume 467.5639\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.6759 0.0000 0.7500 1\n Rb Rb1 1 0.3241 0.0000 0.2500 1\n B B2 1 0.1569 0.8009 0.9423 1\n B B3 1 0.8431 0.8009 0.4423 1\n B B4 1 0.1607 0.5000 0.7500 1\n B B5 1 0.8393 0.5000 0.2500 1\n B B6 1 0.1569 0.1991 0.5577 1\n B B7 1 0.8431 0.1991 0.0577 1\n Te Te8 1 0.2948 0.7027 0.5646 1\n Te Te9 1 0.7052 0.7027 0.0646 1\n Te Te10 1 0.2948 0.2973 0.9354 1\n Te Te11 1 0.7052 0.2973 0.4354 1\n O O12 1 0.3002 0.9794 0.9047 1\n O O13 1 0.6998 0.9794 0.4047 1\n O O14 1 0.9137 0.8360 0.9498 1\n O O15 1 0.0863 0.8360 0.4498 1\n O O16 1 0.7420 0.5956 0.4702 1\n O O17 1 0.2580 0.5956 0.9702 1\n O O18 1 0.0362 0.6198 0.6648 1\n O O19 1 0.9638 0.6198 0.1648 1\n O O20 1 0.3985 0.5000 0.7500 1\n O O21 1 0.6015 0.5000 0.2500 1\n O O22 1 0.0362 0.3802 0.8352 1\n O O23 1 0.9638 0.3802 0.3352 1\n O O24 1 0.7420 0.4044 0.0298 1\n O O25 1 0.2580 0.4044 0.5298 1\n O O26 1 0.9137 0.1640 0.5502 1\n O O27 1 0.0863 0.1640 0.0502 1\n O O28 1 0.3002 0.0206 0.5953 1\n O O29 1 0.6998 0.0206 0.0953 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2B6Te3O18\n_chemical_formula_sum \"Rb2 B6 Te3 O18\"\n_cell_length_a 5.6952\n_cell_length_b 6.2465\n_cell_length_c 13.5636\n_cell_angle_alpha 75.6971\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.6759 0.0000 0.7500 1.0000\n Rb Rb2 1.0000 0.3241 0.0000 0.2500 1.0000\n B B1 1.0000 0.1569 0.8009 0.9423 1.0000\n B B2 1.0000 0.8431 0.8009 0.4423 1.0000\n B B3 1.0000 0.1607 0.5000 0.7500 1.0000\n B B4 1.0000 0.8393 0.5000 0.2500 1.0000\n B B5 1.0000 0.1569 0.1991 0.5577 1.0000\n B B6 1.0000 0.8431 0.1991 0.0577 1.0000\n Te Te1 1.0000 0.2948 0.7027 0.5646 1.0000\n Te Te2 1.0000 0.2948 0.2973 0.9354 1.0000\n Te Te3 1.0000 0.7052 0.2973 0.4354 1.0000\n O O1 1.0000 0.3002 0.9794 0.9047 1.0000\n O O2 1.0000 0.6998 0.9794 0.4047 1.0000\n O O3 1.0000 0.9137 0.8360 0.9498 1.0000\n O O4 1.0000 0.0863 0.8360 0.4498 1.0000\n O O5 1.0000 0.7420 0.5956 0.4702 1.0000\n O O6 1.0000 0.2580 0.5956 0.9702 1.0000\n O O7 1.0000 0.0362 0.6198 0.6648 1.0000\n O O8 1.0000 0.9638 0.6198 0.1648 1.0000\n O O9 1.0000 0.3985 0.5000 0.7500 1.0000\n O O10 1.0000 0.6015 0.5000 0.2500 1.0000\n O O11 1.0000 0.0362 0.3802 0.8352 1.0000\n O O12 1.0000 0.9638 0.3802 0.3352 1.0000\n O O13 1.0000 0.7420 0.4044 0.0298 1.0000\n O O14 1.0000 0.2580 0.4044 0.5298 1.0000\n O O15 1.0000 0.9137 0.1640 0.5502 1.0000\n O O16 1.0000 0.0863 0.1640 0.0502 1.0000\n O O17 1.0000 0.3002 0.0206 0.5953 1.0000\n O O18 1.0000 0.6998 0.0206 0.0953 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm2WO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3329\n_cell_length_b 9.2212\n_cell_length_c 10.0851\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2WO6\n_chemical_formula_sum 'Sm8 W4 O24'\n_cell_volume 495.9445\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0238 0.3963 0.0357 1\n Sm Sm1 1 0.0331 0.2811 0.6296 1\n Sm Sm2 1 0.4669 0.7189 0.1296 1\n Sm Sm3 1 0.4762 0.6037 0.5357 1\n Sm Sm4 1 0.5238 0.1037 0.9643 1\n Sm Sm5 1 0.5331 0.2189 0.3704 1\n Sm Sm6 1 0.9669 0.7811 0.8704 1\n Sm Sm7 1 0.9762 0.8963 0.4643 1\n W W8 1 0.0419 0.0041 0.1506 1\n W W9 1 0.4581 0.9959 0.6506 1\n W W10 1 0.5419 0.4959 0.8494 1\n W W11 1 0.9581 0.5041 0.3494 1\n O O12 1 0.0715 0.6520 0.4732 1\n O O13 1 0.1717 0.5491 0.2097 1\n O O14 1 0.1876 0.8640 0.6796 1\n O O15 1 0.1875 0.8617 0.2618 1\n O O16 1 0.2238 0.3887 0.4340 1\n O O17 1 0.2486 0.0900 0.5089 1\n O O18 1 0.2514 0.9100 0.0089 1\n O O19 1 0.2762 0.6113 0.9340 1\n O O20 1 0.3125 0.1383 0.7618 1\n O O21 1 0.3124 0.1360 0.1796 1\n O O22 1 0.3283 0.4509 0.7097 1\n O O23 1 0.4285 0.3480 0.9732 1\n O O24 1 0.5715 0.8480 0.5268 1\n O O25 1 0.6717 0.9509 0.7903 1\n O O26 1 0.6876 0.6360 0.3204 1\n O O27 1 0.6875 0.6383 0.7382 1\n O O28 1 0.7238 0.1113 0.5660 1\n O O29 1 0.7486 0.4100 0.4911 1\n O O30 1 0.7514 0.5900 0.9911 1\n O O31 1 0.7762 0.8887 0.0660 1\n O O32 1 0.8125 0.3617 0.2382 1\n O O33 1 0.8124 0.3640 0.8204 1\n O O34 1 0.8283 0.0491 0.2903 1\n O O35 1 0.9285 0.1520 0.0268 1\n", + "output": "data_image0\n_chemical_formula_structural Sm8W4O23\n_chemical_formula_sum \"Sm8 W4 O23\"\n_cell_length_a 5.3329\n_cell_length_b 9.2212\n_cell_length_c 10.0851\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.0238 0.3963 0.0357 1.0000\n Sm Sm2 1.0000 0.0331 0.2811 0.6296 1.0000\n Sm Sm3 1.0000 0.4669 0.7189 0.1296 1.0000\n Sm Sm4 1.0000 0.4762 0.6037 0.5357 1.0000\n Sm Sm5 1.0000 0.5238 0.1037 0.9643 1.0000\n Sm Sm6 1.0000 0.5331 0.2189 0.3704 1.0000\n Sm Sm7 1.0000 0.9669 0.7811 0.8704 1.0000\n Sm Sm8 1.0000 0.9762 0.8963 0.4643 1.0000\n W W1 1.0000 0.0419 0.0041 0.1506 1.0000\n W W2 1.0000 0.4581 0.9959 0.6506 1.0000\n W W3 1.0000 0.5419 0.4959 0.8494 1.0000\n W W4 1.0000 0.9581 0.5041 0.3494 1.0000\n O O1 1.0000 0.0715 0.6520 0.4732 1.0000\n O O2 1.0000 0.1717 0.5491 0.2097 1.0000\n O O3 1.0000 0.1876 0.8640 0.6796 1.0000\n O O4 1.0000 0.1875 0.8617 0.2618 1.0000\n O O5 1.0000 0.2238 0.3887 0.4340 1.0000\n O O6 1.0000 0.2486 0.0900 0.5089 1.0000\n O O7 1.0000 0.2514 0.9100 0.0089 1.0000\n O O8 1.0000 0.2762 0.6113 0.9340 1.0000\n O O9 1.0000 0.3125 0.1383 0.7618 1.0000\n O O10 1.0000 0.3124 0.1360 0.1796 1.0000\n O O11 1.0000 0.3283 0.4509 0.7097 1.0000\n O O12 1.0000 0.4285 0.3480 0.9732 1.0000\n O O13 1.0000 0.5715 0.8480 0.5268 1.0000\n O O14 1.0000 0.6717 0.9509 0.7903 1.0000\n O O15 1.0000 0.6876 0.6360 0.3204 1.0000\n O O16 1.0000 0.6875 0.6383 0.7382 1.0000\n O O17 1.0000 0.7238 0.1113 0.5660 1.0000\n O O18 1.0000 0.7514 0.5900 0.9911 1.0000\n O O19 1.0000 0.7762 0.8887 0.0660 1.0000\n O O20 1.0000 0.8125 0.3617 0.2382 1.0000\n O O21 1.0000 0.8124 0.3640 0.8204 1.0000\n O O22 1.0000 0.8283 0.0491 0.2903 1.0000\n O O23 1.0000 0.9285 0.1520 0.0268 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Ti3Mn3(FeO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8870\n_cell_length_b 5.9394\n_cell_length_c 9.5918\n_cell_angle_alpha 90.4302\n_cell_angle_beta 90.1013\n_cell_angle_gamma 119.0900\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Ti3Mn3(FeO8)2\n_chemical_formula_sum 'Li4 Ti3 Mn3 Fe2 O16'\n_cell_volume 293.0602\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3265 0.6677 0.8903 1\n Li Li1 1 0.0020 0.0024 0.9954 1\n Li Li2 1 0.0059 0.9950 0.4967 1\n Li Li3 1 0.6673 0.3289 0.3953 1\n Ti Ti4 1 0.1687 0.3399 0.2163 1\n Ti Ti5 1 0.6593 0.8326 0.2157 1\n Ti Ti6 1 0.8319 0.1719 0.7141 1\n Mn Mn7 1 0.1670 0.8291 0.2122 1\n Mn Mn8 1 0.3410 0.1689 0.7138 1\n Mn Mn9 1 0.8271 0.6601 0.7156 1\n Fe Fe10 1 0.3358 0.6693 0.4926 1\n Fe Fe11 1 0.6580 0.3383 0.9897 1\n O O12 1 0.1646 0.3233 0.6020 1\n O O13 1 0.4878 0.5195 0.3318 1\n O O14 1 0.3278 0.6686 0.1061 1\n O O15 1 0.0048 0.9970 0.3088 1\n O O16 1 0.0167 0.0202 0.8103 1\n O O17 1 0.6797 0.8348 0.6035 1\n O O18 1 0.0408 0.5022 0.3456 1\n O O19 1 0.4932 0.9584 0.3410 1\n O O20 1 0.8320 0.1650 0.1046 1\n O O21 1 0.1795 0.8492 0.6016 1\n O O22 1 0.5209 0.0392 0.8358 1\n O O23 1 0.9561 0.4812 0.8351 1\n O O24 1 0.6546 0.3098 0.6030 1\n O O25 1 0.3268 0.1835 0.0984 1\n O O26 1 0.5009 0.4671 0.8367 1\n O O27 1 0.8230 0.6766 0.0960 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Ti3Mn3Fe2O15\n_chemical_formula_sum \"Li4 Ti3 Mn3 Fe2 O15\"\n_cell_length_a 5.8870\n_cell_length_b 5.9394\n_cell_length_c 9.5918\n_cell_angle_alpha 90.4302\n_cell_angle_beta 90.1013\n_cell_angle_gamma 119.0900\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3265 0.6677 0.8903 1.0000\n Li Li2 1.0000 0.0020 0.0024 0.9954 1.0000\n Li Li3 1.0000 0.0059 0.9950 0.4967 1.0000\n Li Li4 1.0000 0.6673 0.3289 0.3953 1.0000\n Ti Ti1 1.0000 0.1687 0.3399 0.2163 1.0000\n Ti Ti2 1.0000 0.6593 0.8326 0.2157 1.0000\n Ti Ti3 1.0000 0.8319 0.1719 0.7141 1.0000\n Mn Mn1 1.0000 0.1670 0.8291 0.2122 1.0000\n Mn Mn2 1.0000 0.3410 0.1689 0.7138 1.0000\n Mn Mn3 1.0000 0.8271 0.6601 0.7156 1.0000\n Fe Fe1 1.0000 0.3358 0.6693 0.4926 1.0000\n Fe Fe2 1.0000 0.6580 0.3383 0.9897 1.0000\n O O1 1.0000 0.1646 0.3233 0.6020 1.0000\n O O2 1.0000 0.4878 0.5195 0.3318 1.0000\n O O3 1.0000 0.0048 0.9970 0.3088 1.0000\n O O4 1.0000 0.0167 0.0202 0.8103 1.0000\n O O5 1.0000 0.6797 0.8348 0.6035 1.0000\n O O6 1.0000 0.0408 0.5022 0.3456 1.0000\n O O7 1.0000 0.4932 0.9584 0.3410 1.0000\n O O8 1.0000 0.8320 0.1650 0.1046 1.0000\n O O9 1.0000 0.1795 0.8492 0.6016 1.0000\n O O10 1.0000 0.5209 0.0392 0.8358 1.0000\n O O11 1.0000 0.9561 0.4812 0.8351 1.0000\n O O12 1.0000 0.6546 0.3098 0.6030 1.0000\n O O13 1.0000 0.3268 0.1835 0.0984 1.0000\n O O14 1.0000 0.5009 0.4671 0.8367 1.0000\n O O15 1.0000 0.8230 0.6766 0.0960 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiAlFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9041\n_cell_length_b 9.3309\n_cell_length_c 10.3735\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlFeO4\n_chemical_formula_sum 'Li4 Al4 Fe4 O16'\n_cell_volume 281.0967\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2500 0.1012 0.6132 1\n Li Li1 1 0.7500 0.3988 0.1132 1\n Li Li2 1 0.2500 0.6012 0.8868 1\n Li Li3 1 0.7500 0.8988 0.3868 1\n Al Al4 1 0.2500 0.0109 0.1250 1\n Al Al5 1 0.7500 0.4891 0.6250 1\n Al Al6 1 0.2500 0.5109 0.3750 1\n Al Al7 1 0.7500 0.9891 0.8750 1\n Fe Fe8 1 0.7500 0.2314 0.3406 1\n Fe Fe9 1 0.2500 0.2686 0.8406 1\n Fe Fe10 1 0.7500 0.7314 0.1594 1\n Fe Fe11 1 0.2500 0.7686 0.6594 1\n O O12 1 0.2500 0.0986 0.9576 1\n O O13 1 0.2500 0.1303 0.4258 1\n O O14 1 0.7500 0.1087 0.1931 1\n O O15 1 0.7500 0.1434 0.7537 1\n O O16 1 0.2500 0.3566 0.2537 1\n O O17 1 0.2500 0.3913 0.6931 1\n O O18 1 0.7500 0.3697 0.9258 1\n O O19 1 0.7500 0.4014 0.4576 1\n O O20 1 0.2500 0.5986 0.5424 1\n O O21 1 0.2500 0.6303 0.0742 1\n O O22 1 0.7500 0.6087 0.3069 1\n O O23 1 0.7500 0.6434 0.7463 1\n O O24 1 0.2500 0.8566 0.2463 1\n O O25 1 0.2500 0.8913 0.8069 1\n O O26 1 0.7500 0.8697 0.5742 1\n O O27 1 0.7500 0.9014 0.0424 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Al3Fe4O16\n_chemical_formula_sum \"Li4 Al3 Fe4 O16\"\n_cell_length_a 2.9041\n_cell_length_b 9.3309\n_cell_length_c 10.3735\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2500 0.1012 0.6132 1.0000\n Li Li2 1.0000 0.7500 0.3988 0.1132 1.0000\n Li Li3 1.0000 0.2500 0.6012 0.8868 1.0000\n Li Li4 1.0000 0.7500 0.8988 0.3868 1.0000\n Al Al1 1.0000 0.7500 0.4891 0.6250 1.0000\n Al Al2 1.0000 0.2500 0.5109 0.3750 1.0000\n Al Al3 1.0000 0.7500 0.9891 0.8750 1.0000\n Fe Fe1 1.0000 0.7500 0.2314 0.3406 1.0000\n Fe Fe2 1.0000 0.2500 0.2686 0.8406 1.0000\n Fe Fe3 1.0000 0.7500 0.7314 0.1594 1.0000\n Fe Fe4 1.0000 0.2500 0.7686 0.6594 1.0000\n O O1 1.0000 0.2500 0.0986 0.9576 1.0000\n O O2 1.0000 0.2500 0.1303 0.4258 1.0000\n O O3 1.0000 0.7500 0.1087 0.1931 1.0000\n O O4 1.0000 0.7500 0.1434 0.7537 1.0000\n O O5 1.0000 0.2500 0.3566 0.2537 1.0000\n O O6 1.0000 0.2500 0.3913 0.6931 1.0000\n O O7 1.0000 0.7500 0.3697 0.9258 1.0000\n O O8 1.0000 0.7500 0.4014 0.4576 1.0000\n O O9 1.0000 0.2500 0.5986 0.5424 1.0000\n O O10 1.0000 0.2500 0.6303 0.0742 1.0000\n O O11 1.0000 0.7500 0.6087 0.3069 1.0000\n O O12 1.0000 0.7500 0.6434 0.7463 1.0000\n O O13 1.0000 0.2500 0.8566 0.2463 1.0000\n O O14 1.0000 0.2500 0.8913 0.8069 1.0000\n O O15 1.0000 0.7500 0.8697 0.5742 1.0000\n O O16 1.0000 0.7500 0.9014 0.0424 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La2Cd2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0228\n_cell_length_b 6.2214\n_cell_length_c 16.0482\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2Cd2O5\n_chemical_formula_sum 'La8 Cd8 O20'\n_cell_volume 601.3303\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.4927 0.9379 0.1158 1\n La La1 1 0.4927 0.9379 0.3842 1\n La La2 1 0.9927 0.5621 0.6158 1\n La La3 1 0.9927 0.5621 0.8842 1\n La La4 1 0.0073 0.4379 0.1158 1\n La La5 1 0.0073 0.4379 0.3842 1\n La La6 1 0.5073 0.0621 0.6158 1\n La La7 1 0.5073 0.0621 0.8842 1\n Cd Cd8 1 0.0000 0.0000 0.0000 1\n Cd Cd9 1 0.0000 0.0000 0.5000 1\n Cd Cd10 1 0.0236 0.0723 0.7500 1\n Cd Cd11 1 0.5236 0.4277 0.2500 1\n Cd Cd12 1 0.5000 0.5000 0.0000 1\n Cd Cd13 1 0.5000 0.5000 0.5000 1\n Cd Cd14 1 0.4764 0.5723 0.7500 1\n Cd Cd15 1 0.9764 0.9277 0.2500 1\n O O16 1 0.1353 0.0735 0.1403 1\n O O17 1 0.1353 0.0735 0.3597 1\n O O18 1 0.6214 0.0723 0.2500 1\n O O19 1 0.1835 0.3125 0.5352 1\n O O20 1 0.1835 0.3125 0.9648 1\n O O21 1 0.6835 0.1875 0.4648 1\n O O22 1 0.6835 0.1875 0.0352 1\n O O23 1 0.1214 0.4277 0.7500 1\n O O24 1 0.6353 0.4265 0.6403 1\n O O25 1 0.6353 0.4265 0.8597 1\n O O26 1 0.3647 0.5735 0.1403 1\n O O27 1 0.3647 0.5735 0.3597 1\n O O28 1 0.8786 0.5723 0.2500 1\n O O29 1 0.3165 0.8125 0.9648 1\n O O30 1 0.3165 0.8125 0.5352 1\n O O31 1 0.8165 0.6875 0.0352 1\n O O32 1 0.8165 0.6875 0.4648 1\n O O33 1 0.3786 0.9277 0.7500 1\n O O34 1 0.8647 0.9265 0.6403 1\n O O35 1 0.8647 0.9265 0.8597 1\n", + "output": "data_image0\n_chemical_formula_structural La8Cd7O20\n_chemical_formula_sum \"La8 Cd7 O20\"\n_cell_length_a 6.0228\n_cell_length_b 6.2214\n_cell_length_c 16.0482\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.4927 0.9379 0.1158 1.0000\n La La2 1.0000 0.4927 0.9379 0.3842 1.0000\n La La3 1.0000 0.9927 0.5621 0.6158 1.0000\n La La4 1.0000 0.9927 0.5621 0.8842 1.0000\n La La5 1.0000 0.0073 0.4379 0.1158 1.0000\n La La6 1.0000 0.0073 0.4379 0.3842 1.0000\n La La7 1.0000 0.5073 0.0621 0.6158 1.0000\n La La8 1.0000 0.5073 0.0621 0.8842 1.0000\n Cd Cd1 1.0000 0.0000 0.0000 0.0000 1.0000\n Cd Cd2 1.0000 0.0000 0.0000 0.5000 1.0000\n Cd Cd3 1.0000 0.5236 0.4277 0.2500 1.0000\n Cd Cd4 1.0000 0.5000 0.5000 0.0000 1.0000\n Cd Cd5 1.0000 0.5000 0.5000 0.5000 1.0000\n Cd Cd6 1.0000 0.4764 0.5723 0.7500 1.0000\n Cd Cd7 1.0000 0.9764 0.9277 0.2500 1.0000\n O O1 1.0000 0.1353 0.0735 0.1403 1.0000\n O O2 1.0000 0.1353 0.0735 0.3597 1.0000\n O O3 1.0000 0.6214 0.0723 0.2500 1.0000\n O O4 1.0000 0.1835 0.3125 0.5352 1.0000\n O O5 1.0000 0.1835 0.3125 0.9648 1.0000\n O O6 1.0000 0.6835 0.1875 0.4648 1.0000\n O O7 1.0000 0.6835 0.1875 0.0352 1.0000\n O O8 1.0000 0.1214 0.4277 0.7500 1.0000\n O O9 1.0000 0.6353 0.4265 0.6403 1.0000\n O O10 1.0000 0.6353 0.4265 0.8597 1.0000\n O O11 1.0000 0.3647 0.5735 0.1403 1.0000\n O O12 1.0000 0.3647 0.5735 0.3597 1.0000\n O O13 1.0000 0.8786 0.5723 0.2500 1.0000\n O O14 1.0000 0.3165 0.8125 0.9648 1.0000\n O O15 1.0000 0.3165 0.8125 0.5352 1.0000\n O O16 1.0000 0.8165 0.6875 0.0352 1.0000\n O O17 1.0000 0.8165 0.6875 0.4648 1.0000\n O O18 1.0000 0.3786 0.9277 0.7500 1.0000\n O O19 1.0000 0.8647 0.9265 0.6403 1.0000\n O O20 1.0000 0.8647 0.9265 0.8597 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4470\n_cell_length_b 8.4470\n_cell_length_c 8.4470\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3SnO8\n_chemical_formula_sum 'Mn12 Sn4 O32'\n_cell_volume 602.7158\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.1115 0.1385 0.6250 1\n Mn Mn1 1 0.1250 0.3885 0.8615 1\n Mn Mn2 1 0.1385 0.6250 0.1115 1\n Mn Mn3 1 0.3615 0.3750 0.6115 1\n Mn Mn4 1 0.3750 0.6115 0.3615 1\n Mn Mn5 1 0.3885 0.8615 0.1250 1\n Mn Mn6 1 0.6115 0.3615 0.3750 1\n Mn Mn7 1 0.6250 0.1115 0.1385 1\n Mn Mn8 1 0.6385 0.8750 0.8885 1\n Mn Mn9 1 0.8615 0.1250 0.3885 1\n Mn Mn10 1 0.8750 0.8885 0.6385 1\n Mn Mn11 1 0.8885 0.6385 0.8750 1\n Sn Sn12 1 0.1250 0.8750 0.3750 1\n Sn Sn13 1 0.3750 0.1250 0.8750 1\n Sn Sn14 1 0.6250 0.6250 0.6250 1\n Sn Sn15 1 0.8750 0.3750 0.1250 1\n O O16 1 0.0917 0.1233 0.3958 1\n O O17 1 0.1042 0.9083 0.6233 1\n O O18 1 0.1179 0.6179 0.8821 1\n O O19 1 0.1267 0.1583 0.8542 1\n O O20 1 0.1233 0.3958 0.0917 1\n O O21 1 0.1321 0.3679 0.6321 1\n O O22 1 0.1458 0.6267 0.3417 1\n O O23 1 0.1583 0.8542 0.1267 1\n O O24 1 0.3417 0.1458 0.6267 1\n O O25 1 0.3542 0.3733 0.8417 1\n O O26 1 0.3679 0.6321 0.1321 1\n O O27 1 0.3767 0.6042 0.5917 1\n O O28 1 0.3733 0.8417 0.3542 1\n O O29 1 0.3821 0.3821 0.3821 1\n O O30 1 0.3958 0.0917 0.1233 1\n O O31 1 0.4083 0.8767 0.8958 1\n O O32 1 0.5917 0.3767 0.6042 1\n O O33 1 0.6042 0.5917 0.3767 1\n O O34 1 0.6179 0.8821 0.1179 1\n O O35 1 0.6267 0.3417 0.1458 1\n O O36 1 0.6233 0.1042 0.9083 1\n O O37 1 0.6321 0.1321 0.3679 1\n O O38 1 0.6458 0.8733 0.6583 1\n O O39 1 0.6583 0.6458 0.8733 1\n O O40 1 0.8417 0.3542 0.3733 1\n O O41 1 0.8542 0.1267 0.1583 1\n O O42 1 0.8679 0.8679 0.8679 1\n O O43 1 0.8767 0.8958 0.4083 1\n O O44 1 0.8733 0.6583 0.6458 1\n O O45 1 0.8821 0.1179 0.6179 1\n O O46 1 0.8958 0.4083 0.8767 1\n O O47 1 0.9083 0.6233 0.1042 1\n", + "output": "data_image0\n_chemical_formula_structural Mn11Sn4O32\n_chemical_formula_sum \"Mn11 Sn4 O32\"\n_cell_length_a 8.4470\n_cell_length_b 8.4470\n_cell_length_c 8.4470\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.1115 0.1385 0.6250 1.0000\n Mn Mn2 1.0000 0.1250 0.3885 0.8615 1.0000\n Mn Mn3 1.0000 0.1385 0.6250 0.1115 1.0000\n Mn Mn4 1.0000 0.3615 0.3750 0.6115 1.0000\n Mn Mn5 1.0000 0.3750 0.6115 0.3615 1.0000\n Mn Mn6 1.0000 0.3885 0.8615 0.1250 1.0000\n Mn Mn7 1.0000 0.6115 0.3615 0.3750 1.0000\n Mn Mn8 1.0000 0.6250 0.1115 0.1385 1.0000\n Mn Mn9 1.0000 0.8615 0.1250 0.3885 1.0000\n Mn Mn10 1.0000 0.8750 0.8885 0.6385 1.0000\n Mn Mn11 1.0000 0.8885 0.6385 0.8750 1.0000\n Sn Sn1 1.0000 0.1250 0.8750 0.3750 1.0000\n Sn Sn2 1.0000 0.3750 0.1250 0.8750 1.0000\n Sn Sn3 1.0000 0.6250 0.6250 0.6250 1.0000\n Sn Sn4 1.0000 0.8750 0.3750 0.1250 1.0000\n O O1 1.0000 0.0917 0.1233 0.3958 1.0000\n O O2 1.0000 0.1042 0.9083 0.6233 1.0000\n O O3 1.0000 0.1179 0.6179 0.8821 1.0000\n O O4 1.0000 0.1267 0.1583 0.8542 1.0000\n O O5 1.0000 0.1233 0.3958 0.0917 1.0000\n O O6 1.0000 0.1321 0.3679 0.6321 1.0000\n O O7 1.0000 0.1458 0.6267 0.3417 1.0000\n O O8 1.0000 0.1583 0.8542 0.1267 1.0000\n O O9 1.0000 0.3417 0.1458 0.6267 1.0000\n O O10 1.0000 0.3542 0.3733 0.8417 1.0000\n O O11 1.0000 0.3679 0.6321 0.1321 1.0000\n O O12 1.0000 0.3767 0.6042 0.5917 1.0000\n O O13 1.0000 0.3733 0.8417 0.3542 1.0000\n O O14 1.0000 0.3821 0.3821 0.3821 1.0000\n O O15 1.0000 0.3958 0.0917 0.1233 1.0000\n O O16 1.0000 0.4083 0.8767 0.8958 1.0000\n O O17 1.0000 0.5917 0.3767 0.6042 1.0000\n O O18 1.0000 0.6042 0.5917 0.3767 1.0000\n O O19 1.0000 0.6179 0.8821 0.1179 1.0000\n O O20 1.0000 0.6267 0.3417 0.1458 1.0000\n O O21 1.0000 0.6233 0.1042 0.9083 1.0000\n O O22 1.0000 0.6321 0.1321 0.3679 1.0000\n O O23 1.0000 0.6458 0.8733 0.6583 1.0000\n O O24 1.0000 0.6583 0.6458 0.8733 1.0000\n O O25 1.0000 0.8417 0.3542 0.3733 1.0000\n O O26 1.0000 0.8542 0.1267 0.1583 1.0000\n O O27 1.0000 0.8679 0.8679 0.8679 1.0000\n O O28 1.0000 0.8767 0.8958 0.4083 1.0000\n O O29 1.0000 0.8733 0.6583 0.6458 1.0000\n O O30 1.0000 0.8821 0.1179 0.6179 1.0000\n O O31 1.0000 0.8958 0.4083 0.8767 1.0000\n O O32 1.0000 0.9083 0.6233 0.1042 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti3Nb2V3O16\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9926\n_cell_length_b 6.0073\n_cell_length_c 9.4193\n_cell_angle_alpha 90.1830\n_cell_angle_beta 90.1670\n_cell_angle_gamma 119.3278\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Nb2V3O16\n_chemical_formula_sum 'Ti3 Nb2 V3 O16'\n_cell_volume 295.6245\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.1756 0.3438 0.7807 1\n Ti Ti1 1 0.1749 0.8314 0.7809 1\n Ti Ti2 1 0.3446 0.1746 0.2776 1\n Nb Nb3 1 0.3410 0.6698 0.5006 1\n Nb Nb4 1 0.6730 0.3403 0.0009 1\n V V5 1 0.6623 0.8322 0.7911 1\n V V6 1 0.8307 0.1738 0.2855 1\n V V7 1 0.8378 0.6649 0.2907 1\n O O8 1 0.1737 0.3458 0.4012 1\n O O9 1 0.0416 0.5223 0.6658 1\n O O10 1 0.3179 0.6588 0.8946 1\n O O11 1 0.0057 0.0039 0.6971 1\n O O12 1 0.0006 0.0153 0.1976 1\n O O13 1 0.1747 0.8310 0.3992 1\n O O14 1 0.4675 0.5143 0.6636 1\n O O15 1 0.4657 0.9506 0.6630 1\n O O16 1 0.3432 0.1711 0.9013 1\n O O17 1 0.6616 0.8284 0.4021 1\n O O18 1 0.5210 0.0432 0.1656 1\n O O19 1 0.5148 0.4696 0.1653 1\n O O20 1 0.6631 0.3133 0.3941 1\n O O21 1 0.8292 0.1737 0.9004 1\n O O22 1 0.9490 0.4690 0.1638 1\n O O23 1 0.8308 0.6585 0.9016 1\n", + "output": "data_image0\n_chemical_formula_structural Ti3Nb2V3O15\n_chemical_formula_sum \"Ti3 Nb2 V3 O15\"\n_cell_length_a 5.9926\n_cell_length_b 6.0073\n_cell_length_c 9.4193\n_cell_angle_alpha 90.1830\n_cell_angle_beta 90.1670\n_cell_angle_gamma 119.3278\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.1756 0.3438 0.7807 1.0000\n Ti Ti2 1.0000 0.1749 0.8314 0.7809 1.0000\n Ti Ti3 1.0000 0.3446 0.1746 0.2776 1.0000\n Nb Nb1 1.0000 0.3410 0.6698 0.5006 1.0000\n Nb Nb2 1.0000 0.6730 0.3403 0.0009 1.0000\n V V1 1.0000 0.6623 0.8322 0.7911 1.0000\n V V2 1.0000 0.8307 0.1738 0.2855 1.0000\n V V3 1.0000 0.8378 0.6649 0.2907 1.0000\n O O1 1.0000 0.1737 0.3458 0.4012 1.0000\n O O2 1.0000 0.0416 0.5223 0.6658 1.0000\n O O3 1.0000 0.3179 0.6588 0.8946 1.0000\n O O4 1.0000 0.0057 0.0039 0.6971 1.0000\n O O5 1.0000 0.0006 0.0153 0.1976 1.0000\n O O6 1.0000 0.1747 0.8310 0.3992 1.0000\n O O7 1.0000 0.4675 0.5143 0.6636 1.0000\n O O8 1.0000 0.4657 0.9506 0.6630 1.0000\n O O9 1.0000 0.3432 0.1711 0.9013 1.0000\n O O10 1.0000 0.6616 0.8284 0.4021 1.0000\n O O11 1.0000 0.5210 0.0432 0.1656 1.0000\n O O12 1.0000 0.5148 0.4696 0.1653 1.0000\n O O13 1.0000 0.6631 0.3133 0.3941 1.0000\n O O14 1.0000 0.8292 0.1737 0.9004 1.0000\n O O15 1.0000 0.9490 0.4690 0.1638 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Co2HgO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8484\n_cell_length_b 5.6072\n_cell_length_c 11.4703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2HgO4\n_chemical_formula_sum 'Co8 Hg4 O16'\n_cell_volume 311.8300\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5034 0.0000 0.7554 1\n Co Co1 1 0.4966 0.5000 0.7446 1\n Co Co2 1 0.5034 0.0000 0.2446 1\n Co Co3 1 0.4966 0.5000 0.2554 1\n Co Co4 1 -0.0000 0.7500 0.7500 1\n Co Co5 1 -0.0000 0.7500 0.2500 1\n Co Co6 1 -0.0000 0.2500 0.7500 1\n Co Co7 1 -0.0000 0.2500 0.2500 1\n Hg Hg8 1 0.5744 0.5000 0.0000 1\n Hg Hg9 1 0.8788 0.5000 0.5000 1\n Hg Hg10 1 0.1212 0.0000 0.0000 1\n Hg Hg11 1 0.4256 0.0000 0.5000 1\n O O12 1 0.6672 0.7488 0.6609 1\n O O13 1 0.6672 0.7488 0.3391 1\n O O14 1 0.6672 0.2512 0.3391 1\n O O15 1 0.6672 0.2512 0.6609 1\n O O16 1 0.8440 0.0000 0.8368 1\n O O17 1 0.8440 0.0000 0.1632 1\n O O18 1 0.8247 0.5000 0.8329 1\n O O19 1 0.8247 0.5000 0.1671 1\n O O20 1 0.1753 0.0000 0.3329 1\n O O21 1 0.1753 0.0000 0.6671 1\n O O22 1 0.1560 0.5000 0.3368 1\n O O23 1 0.1560 0.5000 0.6632 1\n O O24 1 0.3328 0.7512 0.8391 1\n O O25 1 0.3328 0.7512 0.1609 1\n O O26 1 0.3328 0.2488 0.8391 1\n O O27 1 0.3328 0.2488 0.1609 1\n", + "output": "data_image0\n_chemical_formula_structural Co8Hg4O15\n_chemical_formula_sum \"Co8 Hg4 O15\"\n_cell_length_a 4.8484\n_cell_length_b 5.6072\n_cell_length_c 11.4703\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1.0000 0.5034 0.0000 0.7554 1.0000\n Co Co2 1.0000 0.4966 0.5000 0.7446 1.0000\n Co Co3 1.0000 0.5034 0.0000 0.2446 1.0000\n Co Co4 1.0000 0.4966 0.5000 0.2554 1.0000\n Co Co5 1.0000 0.0000 0.7500 0.7500 1.0000\n Co Co6 1.0000 0.0000 0.7500 0.2500 1.0000\n Co Co7 1.0000 0.0000 0.2500 0.7500 1.0000\n Co Co8 1.0000 0.0000 0.2500 0.2500 1.0000\n Hg Hg1 1.0000 0.5744 0.5000 0.0000 1.0000\n Hg Hg2 1.0000 0.8788 0.5000 0.5000 1.0000\n Hg Hg3 1.0000 0.1212 0.0000 0.0000 1.0000\n Hg Hg4 1.0000 0.4256 0.0000 0.5000 1.0000\n O O1 1.0000 0.6672 0.7488 0.6609 1.0000\n O O2 1.0000 0.6672 0.7488 0.3391 1.0000\n O O3 1.0000 0.6672 0.2512 0.6609 1.0000\n O O4 1.0000 0.8440 0.0000 0.8368 1.0000\n O O5 1.0000 0.8440 0.0000 0.1632 1.0000\n O O6 1.0000 0.8247 0.5000 0.8329 1.0000\n O O7 1.0000 0.8247 0.5000 0.1671 1.0000\n O O8 1.0000 0.1753 0.0000 0.3329 1.0000\n O O9 1.0000 0.1753 0.0000 0.6671 1.0000\n O O10 1.0000 0.1560 0.5000 0.3368 1.0000\n O O11 1.0000 0.1560 0.5000 0.6632 1.0000\n O O12 1.0000 0.3328 0.7512 0.8391 1.0000\n O O13 1.0000 0.3328 0.7512 0.1609 1.0000\n O O14 1.0000 0.3328 0.2488 0.8391 1.0000\n O O15 1.0000 0.3328 0.2488 0.1609 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_MgCr3(SO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8571\n_cell_length_b 8.8571\n_cell_length_c 8.8571\n_cell_angle_alpha 55.9104\n_cell_angle_beta 55.9104\n_cell_angle_gamma 55.9104\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCr3(SO4)6\n_chemical_formula_sum 'Mg1 Cr3 S6 O24'\n_cell_volume 444.7486\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.6417 0.6417 0.6417 1\n Cr Cr1 1 0.8492 0.8492 0.8492 1\n Cr Cr2 1 0.3558 0.3558 0.3558 1\n Cr Cr3 1 0.1503 0.1503 0.1503 1\n S S4 1 0.5396 0.9606 0.2458 1\n S S5 1 0.7467 0.4612 0.0443 1\n S S6 1 0.0443 0.7467 0.4612 1\n S S7 1 0.9606 0.2458 0.5396 1\n S S8 1 0.2458 0.5396 0.9606 1\n S S9 1 0.4612 0.0443 0.7467 1\n O O10 1 0.6705 0.9934 0.0384 1\n O O11 1 0.3428 0.9819 0.2778 1\n O O12 1 0.7200 0.6510 0.0284 1\n O O13 1 0.0228 0.9546 0.3242 1\n O O14 1 0.2951 0.5107 0.1118 1\n O O15 1 0.6193 0.7658 0.3745 1\n O O16 1 0.9546 0.3242 0.0228 1\n O O17 1 0.2430 0.6162 0.3784 1\n O O18 1 0.8930 0.7063 0.4848 1\n O O19 1 0.4848 0.8930 0.7063 1\n O O20 1 0.6162 0.3784 0.2430 1\n O O21 1 0.0284 0.7200 0.6510 1\n O O22 1 0.9819 0.2778 0.3428 1\n O O23 1 0.3745 0.6193 0.7658 1\n O O24 1 0.5107 0.1118 0.2951 1\n O O25 1 0.1118 0.2951 0.5107 1\n O O26 1 0.7658 0.3745 0.6193 1\n O O27 1 0.0384 0.6705 0.9934 1\n O O28 1 0.3784 0.2430 0.6162 1\n O O29 1 0.7063 0.4848 0.8930 1\n O O30 1 0.9934 0.0384 0.6705 1\n O O31 1 0.2778 0.3428 0.9819 1\n O O32 1 0.6510 0.0284 0.7200 1\n O O33 1 0.3242 0.0228 0.9546 1\n", + "output": "data_image0\n_chemical_formula_structural MgCr3S5O24\n_chemical_formula_sum \"Mg1 Cr3 S5 O24\"\n_cell_length_a 8.8571\n_cell_length_b 8.8571\n_cell_length_c 8.8571\n_cell_angle_alpha 55.9104\n_cell_angle_beta 55.9104\n_cell_angle_gamma 55.9104\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1.0000 0.6417 0.6417 0.6417 1.0000\n Cr Cr1 1.0000 0.8492 0.8492 0.8492 1.0000\n Cr Cr2 1.0000 0.3558 0.3558 0.3558 1.0000\n Cr Cr3 1.0000 0.1503 0.1503 0.1503 1.0000\n S S1 1.0000 0.5396 0.9606 0.2458 1.0000\n S S2 1.0000 0.7467 0.4612 0.0443 1.0000\n S S3 1.0000 0.0443 0.7467 0.4612 1.0000\n S S4 1.0000 0.9606 0.2458 0.5396 1.0000\n S S5 1.0000 0.2458 0.5396 0.9606 1.0000\n O O1 1.0000 0.6705 0.9934 0.0384 1.0000\n O O2 1.0000 0.3428 0.9819 0.2778 1.0000\n O O3 1.0000 0.7200 0.6510 0.0284 1.0000\n O O4 1.0000 0.0228 0.9546 0.3242 1.0000\n O O5 1.0000 0.2951 0.5107 0.1118 1.0000\n O O6 1.0000 0.6193 0.7658 0.3745 1.0000\n O O7 1.0000 0.9546 0.3242 0.0228 1.0000\n O O8 1.0000 0.2430 0.6163 0.3784 1.0000\n O O9 1.0000 0.8930 0.7063 0.4848 1.0000\n O O10 1.0000 0.4848 0.8930 0.7063 1.0000\n O O11 1.0000 0.6162 0.3784 0.2430 1.0000\n O O12 1.0000 0.0284 0.7200 0.6510 1.0000\n O O13 1.0000 0.9819 0.2778 0.3428 1.0000\n O O14 1.0000 0.3745 0.6193 0.7658 1.0000\n O O15 1.0000 0.5107 0.1118 0.2951 1.0000\n O O16 1.0000 0.1118 0.2951 0.5107 1.0000\n O O17 1.0000 0.7658 0.3745 0.6193 1.0000\n O O18 1.0000 0.0384 0.6705 0.9934 1.0000\n O O19 1.0000 0.3784 0.2430 0.6162 1.0000\n O O20 1.0000 0.7063 0.4848 0.8930 1.0000\n O O21 1.0000 0.9934 0.0384 0.6705 1.0000\n O O22 1.0000 0.2778 0.3428 0.9819 1.0000\n O O23 1.0000 0.6510 0.0284 0.7200 1.0000\n O O24 1.0000 0.3242 0.0228 0.9546 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cr(PO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6800\n_cell_length_b 7.6800\n_cell_length_c 9.8466\n_cell_angle_alpha 65.2041\n_cell_angle_beta 65.2041\n_cell_angle_gamma 64.5733\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(PO3)2\n_chemical_formula_sum 'Cr4 P8 O24'\n_cell_volume 455.4190\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0534 0.9466 0.2500 1\n Cr Cr1 1 -0.0000 0.5000 0.5000 1\n Cr Cr2 1 0.5000 -0.0000 0.0000 1\n Cr Cr3 1 0.9466 0.0534 0.7500 1\n P P4 1 0.6837 0.6872 0.8063 1\n P P5 1 0.2498 0.7276 0.9784 1\n P P6 1 0.6872 0.6837 0.3063 1\n P P7 1 0.2724 0.7502 0.5216 1\n P P8 1 0.7276 0.2498 0.4784 1\n P P9 1 0.3128 0.3163 0.6937 1\n P P10 1 0.7502 0.2724 0.0216 1\n P P11 1 0.3163 0.3128 0.1937 1\n O O12 1 0.7957 0.6542 0.6517 1\n O O13 1 0.2699 0.7983 0.0903 1\n O O14 1 0.4564 0.7011 0.8408 1\n O O15 1 0.8654 0.6884 0.3292 1\n O O16 1 0.0816 0.8441 0.9098 1\n O O17 1 0.7983 0.2699 0.5903 1\n O O18 1 0.2419 0.5023 0.0573 1\n O O19 1 0.1559 0.9184 0.5902 1\n O O20 1 0.4977 0.7581 0.4427 1\n O O21 1 0.6542 0.7957 0.1517 1\n O O22 1 0.2989 0.5436 0.6592 1\n O O23 1 0.3116 0.1346 0.1708 1\n O O24 1 0.6884 0.8654 0.8292 1\n O O25 1 0.7011 0.4564 0.3408 1\n O O26 1 0.3458 0.2043 0.8483 1\n O O27 1 0.5023 0.2419 0.5573 1\n O O28 1 0.8441 0.0816 0.4098 1\n O O29 1 0.7581 0.4977 0.9427 1\n O O30 1 0.2017 0.7301 0.4097 1\n O O31 1 0.9184 0.1559 0.0902 1\n O O32 1 0.1346 0.3116 0.6708 1\n O O33 1 0.5436 0.2989 0.1592 1\n O O34 1 0.7301 0.2017 0.9097 1\n O O35 1 0.2043 0.3458 0.3483 1\n", + "output": "data_image0\n_chemical_formula_structural Cr4P7O24\n_chemical_formula_sum \"Cr4 P7 O24\"\n_cell_length_a 7.6800\n_cell_length_b 7.6800\n_cell_length_c 9.8466\n_cell_angle_alpha 65.2041\n_cell_angle_beta 65.2041\n_cell_angle_gamma 64.5733\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0534 0.9466 0.2500 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Cr Cr3 1.0000 0.5000 0.0000 0.0000 1.0000\n Cr Cr4 1.0000 0.9466 0.0534 0.7500 1.0000\n P P1 1.0000 0.6837 0.6872 0.8063 1.0000\n P P2 1.0000 0.2498 0.7276 0.9784 1.0000\n P P3 1.0000 0.6872 0.6837 0.3063 1.0000\n P P4 1.0000 0.2724 0.7502 0.5216 1.0000\n P P5 1.0000 0.3128 0.3163 0.6937 1.0000\n P P6 1.0000 0.7502 0.2724 0.0216 1.0000\n P P7 1.0000 0.3163 0.3128 0.1937 1.0000\n O O1 1.0000 0.7957 0.6542 0.6517 1.0000\n O O2 1.0000 0.2699 0.7983 0.0903 1.0000\n O O3 1.0000 0.4564 0.7011 0.8408 1.0000\n O O4 1.0000 0.8654 0.6884 0.3292 1.0000\n O O5 1.0000 0.0816 0.8441 0.9098 1.0000\n O O6 1.0000 0.7983 0.2699 0.5903 1.0000\n O O7 1.0000 0.2419 0.5023 0.0573 1.0000\n O O8 1.0000 0.1559 0.9184 0.5902 1.0000\n O O9 1.0000 0.4977 0.7581 0.4427 1.0000\n O O10 1.0000 0.6542 0.7957 0.1517 1.0000\n O O11 1.0000 0.2989 0.5436 0.6592 1.0000\n O O12 1.0000 0.3116 0.1346 0.1708 1.0000\n O O13 1.0000 0.6884 0.8654 0.8292 1.0000\n O O14 1.0000 0.7011 0.4564 0.3408 1.0000\n O O15 1.0000 0.3458 0.2043 0.8483 1.0000\n O O16 1.0000 0.5023 0.2419 0.5573 1.0000\n O O17 1.0000 0.8441 0.0816 0.4098 1.0000\n O O18 1.0000 0.7581 0.4977 0.9427 1.0000\n O O19 1.0000 0.2017 0.7301 0.4097 1.0000\n O O20 1.0000 0.9184 0.1559 0.0902 1.0000\n O O21 1.0000 0.1346 0.3116 0.6708 1.0000\n O O22 1.0000 0.5436 0.2989 0.1592 1.0000\n O O23 1.0000 0.7301 0.2017 0.9097 1.0000\n O O24 1.0000 0.2043 0.3458 0.3483 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 12 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.8700\n_cell_length_b 6.8700\n_cell_length_c 5.8576\n_cell_angle_alpha 74.7341\n_cell_angle_beta 74.7341\n_cell_angle_gamma 84.3929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrO3\n_chemical_formula_sum 'Cr4 O12'\n_cell_volume 257.1743\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.7964 0.6174 0.7701 1\n Cr Cr1 1 0.6174 0.7964 0.2701 1\n Cr Cr2 1 0.3826 0.2036 0.7299 1\n Cr Cr3 1 0.2036 0.3826 0.2299 1\n O O4 1 0.9697 0.7764 0.6672 1\n O O5 1 0.8971 0.3958 0.8130 1\n O O6 1 0.7764 0.9697 0.1672 1\n O O7 1 0.6493 0.6430 0.5548 1\n O O8 1 0.6042 0.1029 0.6870 1\n O O9 1 0.6430 0.6493 0.0548 1\n O O10 1 0.3570 0.3507 0.9452 1\n O O11 1 0.3958 0.8971 0.3130 1\n O O12 1 0.3507 0.3570 0.4452 1\n O O13 1 0.2236 0.0303 0.8328 1\n O O14 1 0.1029 0.6042 0.1870 1\n O O15 1 0.0303 0.2236 0.3328 1\n", + "output": "data_image0\n_chemical_formula_structural Cr4O11\n_chemical_formula_sum \"Cr4 O11\"\n_cell_length_a 6.8700\n_cell_length_b 6.8700\n_cell_length_c 5.8576\n_cell_angle_alpha 74.7341\n_cell_angle_beta 74.7341\n_cell_angle_gamma 84.3929\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.7964 0.6174 0.7701 1.0000\n Cr Cr2 1.0000 0.6174 0.7964 0.2701 1.0000\n Cr Cr3 1.0000 0.3826 0.2036 0.7299 1.0000\n Cr Cr4 1.0000 0.2036 0.3826 0.2299 1.0000\n O O1 1.0000 0.9697 0.7764 0.6672 1.0000\n O O2 1.0000 0.8971 0.3958 0.8130 1.0000\n O O3 1.0000 0.7764 0.9697 0.1672 1.0000\n O O4 1.0000 0.6493 0.6430 0.5548 1.0000\n O O5 1.0000 0.6042 0.1029 0.6870 1.0000\n O O6 1.0000 0.6430 0.6493 0.0548 1.0000\n O O7 1.0000 0.3570 0.3507 0.9452 1.0000\n O O8 1.0000 0.3958 0.8971 0.3130 1.0000\n O O9 1.0000 0.2236 0.0303 0.8328 1.0000\n O O10 1.0000 0.1029 0.6042 0.1870 1.0000\n O O11 1.0000 0.0303 0.2236 0.3328 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ho2(SeO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.7960\n_cell_length_b 6.7960\n_cell_length_c 11.3054\n_cell_angle_alpha 80.6293\n_cell_angle_beta 80.6293\n_cell_angle_gamma 117.0743\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2(SeO4)3\n_chemical_formula_sum 'Ho4 Se6 O24'\n_cell_volume 441.7246\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.7081 0.9576 0.5945 1\n Ho Ho1 1 0.9576 0.7081 0.0945 1\n Ho Ho2 1 0.0424 0.2919 0.9055 1\n Ho Ho3 1 0.2919 0.0424 0.4055 1\n Se Se4 1 0.5284 0.7860 0.9245 1\n Se Se5 1 0.7860 0.5284 0.4245 1\n Se Se6 1 0.1198 0.8802 0.7500 1\n Se Se7 1 0.8802 0.1198 0.2500 1\n Se Se8 1 0.2140 0.4716 0.5755 1\n Se Se9 1 0.4716 0.2140 0.0755 1\n O O10 1 0.5870 0.9721 0.7894 1\n O O11 1 0.8738 0.7864 0.7117 1\n O O12 1 0.0798 0.6789 0.8775 1\n O O13 1 0.7674 0.3371 0.5436 1\n O O14 1 0.7894 0.8886 0.9578 1\n O O15 1 0.4699 0.5760 0.6055 1\n O O16 1 0.9721 0.5870 0.2894 1\n O O17 1 0.4240 0.5301 0.8945 1\n O O18 1 0.1114 0.2106 0.5422 1\n O O19 1 0.6629 0.2326 0.9564 1\n O O20 1 0.3211 0.9202 0.6225 1\n O O21 1 0.7864 0.8738 0.2117 1\n O O22 1 0.2136 0.1262 0.7883 1\n O O23 1 0.6789 0.0798 0.3775 1\n O O24 1 0.3371 0.7674 0.0436 1\n O O25 1 0.8886 0.7894 0.4578 1\n O O26 1 0.5760 0.4699 0.1055 1\n O O27 1 0.0279 0.4130 0.7106 1\n O O28 1 0.5301 0.4240 0.3945 1\n O O29 1 0.2106 0.1114 0.0422 1\n O O30 1 0.2326 0.6629 0.4564 1\n O O31 1 0.9202 0.3211 0.1225 1\n O O32 1 0.1262 0.2136 0.2883 1\n O O33 1 0.4130 0.0279 0.2106 1\n", + "output": "data_image0\n_chemical_formula_structural Ho3Se6O24\n_chemical_formula_sum \"Ho3 Se6 O24\"\n_cell_length_a 6.7960\n_cell_length_b 6.7960\n_cell_length_c 11.3054\n_cell_angle_alpha 80.6293\n_cell_angle_beta 80.6293\n_cell_angle_gamma 117.0743\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1.0000 0.7081 0.9576 0.5945 1.0000\n Ho Ho2 1.0000 0.9576 0.7081 0.0945 1.0000\n Ho Ho3 1.0000 0.0424 0.2919 0.9055 1.0000\n Se Se1 1.0000 0.5284 0.7860 0.9245 1.0000\n Se Se2 1.0000 0.7860 0.5284 0.4245 1.0000\n Se Se3 1.0000 0.1198 0.8802 0.7500 1.0000\n Se Se4 1.0000 0.8802 0.1198 0.2500 1.0000\n Se Se5 1.0000 0.2140 0.4716 0.5755 1.0000\n Se Se6 1.0000 0.4716 0.2140 0.0755 1.0000\n O O1 1.0000 0.5870 0.9721 0.7894 1.0000\n O O2 1.0000 0.8738 0.7864 0.7117 1.0000\n O O3 1.0000 0.0798 0.6789 0.8775 1.0000\n O O4 1.0000 0.7674 0.3371 0.5436 1.0000\n O O5 1.0000 0.7894 0.8886 0.9578 1.0000\n O O6 1.0000 0.4699 0.5760 0.6055 1.0000\n O O7 1.0000 0.9721 0.5870 0.2894 1.0000\n O O8 1.0000 0.4240 0.5301 0.8945 1.0000\n O O9 1.0000 0.1114 0.2106 0.5422 1.0000\n O O10 1.0000 0.6629 0.2326 0.9564 1.0000\n O O11 1.0000 0.3211 0.9202 0.6225 1.0000\n O O12 1.0000 0.7864 0.8738 0.2117 1.0000\n O O13 1.0000 0.2136 0.1262 0.7883 1.0000\n O O14 1.0000 0.6789 0.0798 0.3775 1.0000\n O O15 1.0000 0.3371 0.7674 0.0436 1.0000\n O O16 1.0000 0.8886 0.7894 0.4578 1.0000\n O O17 1.0000 0.5760 0.4699 0.1055 1.0000\n O O18 1.0000 0.0279 0.4130 0.7106 1.0000\n O O19 1.0000 0.5301 0.4240 0.3945 1.0000\n O O20 1.0000 0.2106 0.1114 0.0422 1.0000\n O O21 1.0000 0.2326 0.6629 0.4564 1.0000\n O O22 1.0000 0.9202 0.3211 0.1225 1.0000\n O O23 1.0000 0.1262 0.2136 0.2883 1.0000\n O O24 1.0000 0.4130 0.0279 0.2106 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 38 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ti17(NO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5017\n_cell_length_b 7.5017\n_cell_length_c 10.7366\n_cell_angle_alpha 74.2114\n_cell_angle_beta 74.2114\n_cell_angle_gamma 80.2810\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti17(NO4)6\n_chemical_formula_sum 'Ti17 N6 O24'\n_cell_volume 556.5367\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.7130 0.4977 0.6731 1\n Ti Ti1 1 0.9484 0.1702 0.8223 1\n Ti Ti2 1 0.8298 0.0516 0.1777 1\n Ti Ti3 1 0.7823 0.8890 0.5003 1\n Ti Ti4 1 0.5023 0.2870 0.3269 1\n Ti Ti5 1 0.5539 0.4461 0.0000 1\n Ti Ti6 1 0.3879 0.1714 0.6726 1\n Ti Ti7 1 0.8286 0.6121 0.3274 1\n Ti Ti8 1 0.1633 0.3857 0.1754 1\n Ti Ti9 1 0.1110 0.2177 0.4997 1\n Ti Ti10 1 0.8842 0.7794 0.0010 1\n Ti Ti11 1 0.2206 0.1158 0.9990 1\n Ti Ti12 1 0.6143 0.8367 0.8246 1\n Ti Ti13 1 0.0543 0.8238 0.6824 1\n Ti Ti14 1 0.4918 0.7132 0.1929 1\n Ti Ti15 1 0.1762 0.9457 0.3176 1\n Ti Ti16 1 0.2868 0.5082 0.8071 1\n N N17 1 0.9808 0.0192 0.0000 1\n N N18 1 0.3499 0.2908 0.4998 1\n N N19 1 0.3153 0.3551 0.9991 1\n N N20 1 0.7092 0.6501 0.5002 1\n N N21 1 0.0201 0.9799 0.5000 1\n N N22 1 0.6449 0.6847 0.0009 1\n O O23 1 0.9192 0.3241 0.6320 1\n O O24 1 0.6397 0.4937 0.2996 1\n O O25 1 0.5063 0.3603 0.7004 1\n O O26 1 0.9555 0.8388 0.3124 1\n O O27 1 0.6759 0.0808 0.3680 1\n O O28 1 0.6553 0.2503 0.1296 1\n O O29 1 0.7497 0.3447 0.8704 1\n O O30 1 0.5875 0.9926 0.6312 1\n O O31 1 0.8305 0.7138 0.6877 1\n O O32 1 0.2862 0.1695 0.3123 1\n O O33 1 0.7079 0.8325 0.1878 1\n O O34 1 0.8267 0.9598 0.8188 1\n O O35 1 0.0074 0.4125 0.3688 1\n O O36 1 0.1612 0.0445 0.6876 1\n O O37 1 0.9949 0.5912 0.1304 1\n O O38 1 0.4088 0.0051 0.8696 1\n O O39 1 0.1675 0.2921 0.8122 1\n O O40 1 0.3400 0.7530 0.3593 1\n O O41 1 0.2470 0.6600 0.6407 1\n O O42 1 0.3246 0.9244 0.1279 1\n O O43 1 0.0402 0.1733 0.1812 1\n O O44 1 0.5013 0.6236 0.8128 1\n O O45 1 0.3764 0.4987 0.1872 1\n O O46 1 0.0756 0.6754 0.8721 1\n", + "output": "data_image0\n_chemical_formula_structural Ti17N6O23\n_chemical_formula_sum \"Ti17 N6 O23\"\n_cell_length_a 7.5017\n_cell_length_b 7.5017\n_cell_length_c 10.7366\n_cell_angle_alpha 74.2114\n_cell_angle_beta 74.2114\n_cell_angle_gamma 80.2810\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1.0000 0.7130 0.4977 0.6731 1.0000\n Ti Ti2 1.0000 0.9484 0.1702 0.8223 1.0000\n Ti Ti3 1.0000 0.8298 0.0516 0.1777 1.0000\n Ti Ti4 1.0000 0.7823 0.8890 0.5003 1.0000\n Ti Ti5 1.0000 0.5023 0.2870 0.3269 1.0000\n Ti Ti6 1.0000 0.5539 0.4461 0.0000 1.0000\n Ti Ti7 1.0000 0.3879 0.1714 0.6726 1.0000\n Ti Ti8 1.0000 0.8286 0.6121 0.3274 1.0000\n Ti Ti9 1.0000 0.1633 0.3857 0.1754 1.0000\n Ti Ti10 1.0000 0.1110 0.2177 0.4997 1.0000\n Ti Ti11 1.0000 0.8842 0.7794 0.0010 1.0000\n Ti Ti12 1.0000 0.2206 0.1158 0.9990 1.0000\n Ti Ti13 1.0000 0.6143 0.8367 0.8246 1.0000\n Ti Ti14 1.0000 0.0543 0.8238 0.6824 1.0000\n Ti Ti15 1.0000 0.4918 0.7132 0.1929 1.0000\n Ti Ti16 1.0000 0.1762 0.9457 0.3176 1.0000\n Ti Ti17 1.0000 0.2868 0.5082 0.8071 1.0000\n N N1 1.0000 0.9808 0.0192 0.0000 1.0000\n N N2 1.0000 0.3499 0.2908 0.4998 1.0000\n N N3 1.0000 0.3153 0.3551 0.9991 1.0000\n N N4 1.0000 0.7092 0.6501 0.5002 1.0000\n N N5 1.0000 0.0201 0.9799 0.5000 1.0000\n N N6 1.0000 0.6449 0.6847 0.0009 1.0000\n O O1 1.0000 0.9192 0.3241 0.6320 1.0000\n O O2 1.0000 0.6397 0.4937 0.2996 1.0000\n O O3 1.0000 0.5063 0.3603 0.7004 1.0000\n O O4 1.0000 0.9555 0.8388 0.3124 1.0000\n O O5 1.0000 0.6759 0.0808 0.3680 1.0000\n O O6 1.0000 0.6553 0.2503 0.1296 1.0000\n O O7 1.0000 0.7497 0.3447 0.8704 1.0000\n O O8 1.0000 0.5875 0.9926 0.6312 1.0000\n O O9 1.0000 0.8305 0.7138 0.6877 1.0000\n O O10 1.0000 0.2862 0.1695 0.3123 1.0000\n O O11 1.0000 0.7079 0.8325 0.1878 1.0000\n O O12 1.0000 0.8267 0.9598 0.8188 1.0000\n O O13 1.0000 0.0074 0.4125 0.3688 1.0000\n O O14 1.0000 0.1612 0.0445 0.6876 1.0000\n O O15 1.0000 0.9949 0.5912 0.1304 1.0000\n O O16 1.0000 0.1675 0.2921 0.8122 1.0000\n O O17 1.0000 0.3400 0.7530 0.3593 1.0000\n O O18 1.0000 0.2470 0.6600 0.6407 1.0000\n O O19 1.0000 0.3246 0.9244 0.1279 1.0000\n O O20 1.0000 0.0402 0.1733 0.1812 1.0000\n O O21 1.0000 0.5013 0.6236 0.8128 1.0000\n O O22 1.0000 0.3764 0.4987 0.1872 1.0000\n O O23 1.0000 0.0756 0.6754 0.8721 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_K2ScPCO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9110\n_cell_length_b 5.7228\n_cell_length_c 9.7834\n_cell_angle_alpha 89.0157\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2ScPCO7\n_chemical_formula_sum 'K4 Sc2 P2 C2 O14'\n_cell_volume 386.8842\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.4833 0.2473 0.7662 1\n K K1 1 0.0167 0.2473 0.7662 1\n K K2 1 0.5167 0.7527 0.2338 1\n K K3 1 0.9833 0.7527 0.2338 1\n Sc Sc4 1 0.7500 0.7758 0.6391 1\n Sc Sc5 1 0.2500 0.2242 0.3609 1\n P P6 1 0.2500 0.7178 0.5668 1\n P P7 1 0.7500 0.2822 0.4331 1\n C C8 1 0.7500 0.7297 0.9031 1\n C C9 1 0.2500 0.2703 0.0969 1\n O O10 1 0.2500 0.2970 0.9698 1\n O O11 1 0.7500 0.9351 0.8395 1\n O O12 1 0.7500 0.5524 0.8170 1\n O O13 1 0.0642 0.7625 0.6512 1\n O O14 1 0.4358 0.7625 0.6512 1\n O O15 1 0.7500 0.1181 0.5627 1\n O O16 1 0.2500 0.4566 0.5204 1\n O O17 1 0.7500 0.5434 0.4796 1\n O O18 1 0.2500 0.8819 0.4373 1\n O O19 1 0.5642 0.2375 0.3488 1\n O O20 1 0.9358 0.2375 0.3488 1\n O O21 1 0.2500 0.4476 0.1830 1\n O O22 1 0.2500 0.0649 0.1605 1\n O O23 1 0.7500 0.7030 0.0302 1\n", + "output": "data_image0\n_chemical_formula_structural K4Sc2P2C2O13\n_chemical_formula_sum \"K4 Sc2 P2 C2 O13\"\n_cell_length_a 6.9110\n_cell_length_b 5.7228\n_cell_length_c 9.7834\n_cell_angle_alpha 89.0157\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.4833 0.2473 0.7662 1.0000\n K K2 1.0000 0.0167 0.2473 0.7662 1.0000\n K K3 1.0000 0.5167 0.7527 0.2338 1.0000\n K K4 1.0000 0.9833 0.7527 0.2338 1.0000\n Sc Sc1 1.0000 0.7500 0.7758 0.6391 1.0000\n Sc Sc2 1.0000 0.2500 0.2242 0.3609 1.0000\n P P1 1.0000 0.2500 0.7178 0.5668 1.0000\n P P2 1.0000 0.7500 0.2822 0.4332 1.0000\n C C1 1.0000 0.7500 0.7297 0.9031 1.0000\n C C2 1.0000 0.2500 0.2703 0.0969 1.0000\n O O1 1.0000 0.2500 0.2970 0.9698 1.0000\n O O2 1.0000 0.7500 0.9351 0.8395 1.0000\n O O3 1.0000 0.7500 0.5524 0.8170 1.0000\n O O4 1.0000 0.0642 0.7625 0.6512 1.0000\n O O5 1.0000 0.4358 0.7625 0.6512 1.0000\n O O6 1.0000 0.7500 0.1181 0.5627 1.0000\n O O7 1.0000 0.2500 0.4566 0.5204 1.0000\n O O8 1.0000 0.7500 0.5434 0.4796 1.0000\n O O9 1.0000 0.2500 0.8819 0.4373 1.0000\n O O10 1.0000 0.9358 0.2375 0.3488 1.0000\n O O11 1.0000 0.2500 0.4476 0.1830 1.0000\n O O12 1.0000 0.2500 0.0649 0.1605 1.0000\n O O13 1.0000 0.7500 0.7030 0.0302 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na2SiBiBO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9090\n_cell_length_b 5.4383\n_cell_length_c 9.4148\n_cell_angle_alpha 89.0851\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2SiBiBO7\n_chemical_formula_sum 'Na4 Si2 Bi2 B2 O14'\n_cell_volume 353.6975\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.9993 0.7655 0.7905 1\n Na Na1 1 0.5007 0.7655 0.7905 1\n Na Na2 1 0.4993 0.2345 0.2095 1\n Na Na3 1 0.0007 0.2345 0.2095 1\n Si Si4 1 0.7500 0.2825 0.5730 1\n Si Si5 1 0.2500 0.7175 0.4270 1\n Bi Bi6 1 0.2500 0.2201 0.6538 1\n Bi Bi7 1 0.7500 0.7799 0.3462 1\n B B8 1 0.2500 0.2716 0.9309 1\n B B9 1 0.7500 0.7284 0.0691 1\n O O10 1 0.7500 0.6973 0.9307 1\n O O11 1 0.2500 0.0424 0.8589 1\n O O12 1 0.2500 0.4725 0.8269 1\n O O13 1 0.9381 0.1977 0.6671 1\n O O14 1 0.5619 0.1977 0.6671 1\n O O15 1 0.2500 0.8408 0.5865 1\n O O16 1 0.7500 0.5884 0.5484 1\n O O17 1 0.2500 0.4116 0.4516 1\n O O18 1 0.7500 0.1592 0.4135 1\n O O19 1 0.4381 0.8023 0.3329 1\n O O20 1 0.0619 0.8023 0.3329 1\n O O21 1 0.7500 0.5275 0.1731 1\n O O22 1 0.7500 0.9576 0.1411 1\n O O23 1 0.2500 0.3027 0.0693 1\n", + "output": "data_image0\n_chemical_formula_structural Na4Si2Bi2B2O13\n_chemical_formula_sum \"Na4 Si2 Bi2 B2 O13\"\n_cell_length_a 6.9090\n_cell_length_b 5.4383\n_cell_length_c 9.4148\n_cell_angle_alpha 89.0851\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.9993 0.7655 0.7905 1.0000\n Na Na2 1.0000 0.5007 0.7655 0.7905 1.0000\n Na Na3 1.0000 0.4993 0.2345 0.2095 1.0000\n Na Na4 1.0000 0.0007 0.2345 0.2095 1.0000\n Si Si1 1.0000 0.7500 0.2825 0.5730 1.0000\n Si Si2 1.0000 0.2500 0.7175 0.4270 1.0000\n Bi Bi1 1.0000 0.2500 0.2201 0.6538 1.0000\n Bi Bi2 1.0000 0.7500 0.7799 0.3462 1.0000\n B B1 1.0000 0.2500 0.2716 0.9309 1.0000\n B B2 1.0000 0.7500 0.7284 0.0691 1.0000\n O O1 1.0000 0.7500 0.6973 0.9307 1.0000\n O O2 1.0000 0.2500 0.0424 0.8589 1.0000\n O O3 1.0000 0.2500 0.4725 0.8269 1.0000\n O O4 1.0000 0.9381 0.1977 0.6671 1.0000\n O O5 1.0000 0.5619 0.1977 0.6671 1.0000\n O O6 1.0000 0.2500 0.8408 0.5865 1.0000\n O O7 1.0000 0.7500 0.5884 0.5484 1.0000\n O O8 1.0000 0.2500 0.4116 0.4516 1.0000\n O O9 1.0000 0.7500 0.1592 0.4135 1.0000\n O O10 1.0000 0.4381 0.8023 0.3329 1.0000\n O O11 1.0000 0.0619 0.8023 0.3329 1.0000\n O O12 1.0000 0.7500 0.5275 0.1731 1.0000\n O O13 1.0000 0.7500 0.9576 0.1411 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 44 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KNb2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.9623\n_cell_length_b 4.1189\n_cell_length_c 12.9346\n_cell_angle_alpha 88.6757\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNb2O5\n_chemical_formula_sum 'K6 Nb12 O30'\n_cell_volume 690.4015\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2444 0.5202 0.0013 1\n K K1 1 0.4140 0.5134 0.3266 1\n K K2 1 0.5860 0.5134 0.8266 1\n K K3 1 0.7556 0.5202 0.5013 1\n K K4 1 0.9294 0.5070 0.1711 1\n K K5 1 0.0706 0.5070 0.6711 1\n Nb Nb6 1 0.2388 0.0012 0.4870 1\n Nb Nb7 1 0.3213 0.0329 0.7952 1\n Nb Nb8 1 0.3720 0.3917 0.6318 1\n Nb Nb9 1 0.4474 0.0131 0.0727 1\n Nb Nb10 1 0.5526 0.0131 0.5727 1\n Nb Nb11 1 0.6280 0.3917 0.1318 1\n Nb Nb12 1 0.6787 0.0329 0.2952 1\n Nb Nb13 1 0.7612 0.0012 0.9870 1\n Nb Nb14 1 0.8347 0.9870 0.7063 1\n Nb Nb15 1 0.9575 0.9879 0.4209 1\n Nb Nb16 1 0.0425 0.9879 0.9209 1\n Nb Nb17 1 0.1653 0.9870 0.2063 1\n O O18 1 0.2623 0.5352 0.5099 1\n O O19 1 0.2518 0.0518 0.6500 1\n O O20 1 0.3183 0.0328 0.1415 1\n O O21 1 0.3290 0.5482 0.7821 1\n O O22 1 0.3914 0.0269 0.9340 1\n O O23 1 0.4006 0.0653 0.5091 1\n O O24 1 0.4633 0.0358 0.7115 1\n O O25 1 0.4716 0.5324 0.0772 1\n O O26 1 0.5284 0.5324 0.5772 1\n O O27 1 0.5367 0.0358 0.2115 1\n O O28 1 0.5994 0.0653 0.0091 1\n O O29 1 0.6086 0.0269 0.4340 1\n O O30 1 0.6710 0.5482 0.2821 1\n O O31 1 0.6817 0.0328 0.6415 1\n O O32 1 0.7482 0.0518 0.1500 1\n O O33 1 0.7377 0.5352 0.0099 1\n O O34 1 0.7479 0.0350 0.8430 1\n O O35 1 0.8197 0.0364 0.3587 1\n O O36 1 0.8267 0.5396 0.7064 1\n O O37 1 0.8928 0.0356 0.5686 1\n O O38 1 0.9052 0.0332 0.0021 1\n O O39 1 0.9626 0.0316 0.7873 1\n O O40 1 0.9569 0.5397 0.4237 1\n O O41 1 0.0431 0.5397 0.9237 1\n O O42 1 0.0374 0.0316 0.2873 1\n O O43 1 0.0948 0.0332 0.5021 1\n O O44 1 0.1072 0.0356 0.0686 1\n O O45 1 0.1733 0.5396 0.2064 1\n O O46 1 0.1803 0.0364 0.8587 1\n O O47 1 0.2521 0.0350 0.3430 1\n", + "output": "data_image0\n_chemical_formula_structural K6Nb12O29\n_chemical_formula_sum \"K6 Nb12 O29\"\n_cell_length_a 12.9623\n_cell_length_b 4.1189\n_cell_length_c 12.9346\n_cell_angle_alpha 88.6757\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.2444 0.5202 0.0013 1.0000\n K K2 1.0000 0.4140 0.5134 0.3266 1.0000\n K K3 1.0000 0.5860 0.5134 0.8266 1.0000\n K K4 1.0000 0.7556 0.5202 0.5013 1.0000\n K K5 1.0000 0.9294 0.5070 0.1711 1.0000\n K K6 1.0000 0.0706 0.5070 0.6711 1.0000\n Nb Nb1 1.0000 0.2388 0.0012 0.4870 1.0000\n Nb Nb2 1.0000 0.3213 0.0329 0.7952 1.0000\n Nb Nb3 1.0000 0.3720 0.3917 0.6318 1.0000\n Nb Nb4 1.0000 0.4474 0.0131 0.0727 1.0000\n Nb Nb5 1.0000 0.5526 0.0131 0.5727 1.0000\n Nb Nb6 1.0000 0.6280 0.3917 0.1318 1.0000\n Nb Nb7 1.0000 0.6787 0.0329 0.2952 1.0000\n Nb Nb8 1.0000 0.7612 0.0012 0.9870 1.0000\n Nb Nb9 1.0000 0.8347 0.9870 0.7063 1.0000\n Nb Nb10 1.0000 0.9575 0.9879 0.4209 1.0000\n Nb Nb11 1.0000 0.0425 0.9879 0.9209 1.0000\n Nb Nb12 1.0000 0.1653 0.9870 0.2063 1.0000\n O O1 1.0000 0.2623 0.5352 0.5099 1.0000\n O O2 1.0000 0.2518 0.0518 0.6500 1.0000\n O O3 1.0000 0.3183 0.0328 0.1415 1.0000\n O O4 1.0000 0.3290 0.5482 0.7821 1.0000\n O O5 1.0000 0.3914 0.0269 0.9340 1.0000\n O O6 1.0000 0.4006 0.0653 0.5091 1.0000\n O O7 1.0000 0.4633 0.0358 0.7115 1.0000\n O O8 1.0000 0.4716 0.5324 0.0772 1.0000\n O O9 1.0000 0.5284 0.5324 0.5772 1.0000\n O O10 1.0000 0.5367 0.0358 0.2115 1.0000\n O O11 1.0000 0.5994 0.0653 0.0091 1.0000\n O O12 1.0000 0.6086 0.0269 0.4340 1.0000\n O O13 1.0000 0.6710 0.5482 0.2821 1.0000\n O O14 1.0000 0.6817 0.0328 0.6415 1.0000\n O O15 1.0000 0.7482 0.0518 0.1500 1.0000\n O O16 1.0000 0.7377 0.5352 0.0099 1.0000\n O O17 1.0000 0.7479 0.0350 0.8430 1.0000\n O O18 1.0000 0.8197 0.0364 0.3587 1.0000\n O O19 1.0000 0.8267 0.5396 0.7064 1.0000\n O O20 1.0000 0.8928 0.0356 0.5686 1.0000\n O O21 1.0000 0.9052 0.0332 0.0021 1.0000\n O O22 1.0000 0.9626 0.0316 0.7873 1.0000\n O O23 1.0000 0.9569 0.5397 0.4237 1.0000\n O O24 1.0000 0.0431 0.5397 0.9237 1.0000\n O O25 1.0000 0.0374 0.0316 0.2873 1.0000\n O O26 1.0000 0.0948 0.0332 0.5021 1.0000\n O O27 1.0000 0.1733 0.5396 0.2064 1.0000\n O O28 1.0000 0.1803 0.0364 0.8587 1.0000\n O O29 1.0000 0.2521 0.0350 0.3430 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 2 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_W(BrO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8696\n_cell_length_b 7.7078\n_cell_length_c 8.8239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.1843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0250 0.9729 0.0000 1\n W W1 1 0.9750 0.4729 0.0000 1\n Br Br2 1 0.9958 0.9592 0.7174 1\n Br Br3 1 0.9958 0.9592 0.2826 1\n Br Br4 1 0.0042 0.4592 0.7174 1\n Br Br5 1 0.0042 0.4592 0.2826 1\n O O6 1 0.5073 0.9686 0.0000 1\n O O7 1 0.9981 0.7172 0.0000 1\n O O8 1 0.4927 0.4686 0.0000 1\n O O9 1 0.0019 0.2172 0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural W2Br3O4\n_chemical_formula_sum \"W2 Br3 O4\"\n_cell_length_a 3.8696\n_cell_length_b 7.7078\n_cell_length_c 8.8239\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1.0000 0.0250 0.9729 0.0000 1.0000\n W W2 1.0000 0.9750 0.4729 0.0000 1.0000\n Br Br1 1.0000 0.9958 0.9592 0.2826 1.0000\n Br Br2 1.0000 0.0042 0.4592 0.7174 1.0000\n Br Br3 1.0000 0.0042 0.4592 0.2826 1.0000\n O O1 1.0000 0.5073 0.9686 0.0000 1.0000\n O O2 1.0000 0.9981 0.7172 0.0000 1.0000\n O O3 1.0000 0.4927 0.4686 0.0000 1.0000\n O O4 1.0000 0.0019 0.2172 0.0000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li6Mn5Fe(BO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8527\n_cell_length_b 8.8527\n_cell_length_c 8.2734\n_cell_angle_alpha 62.2557\n_cell_angle_beta 62.2557\n_cell_angle_gamma 42.1880\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn5Fe(BO3)6\n_chemical_formula_sum 'Li6 Mn5 Fe1 B6 O18'\n_cell_volume 377.3568\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2404 0.7414 0.3016 1\n Li Li1 1 0.7414 0.2404 0.3016 1\n Li Li2 1 0.4009 0.9003 0.7164 1\n Li Li3 1 0.9003 0.4009 0.7164 1\n Li Li4 1 0.1075 0.6084 0.9831 1\n Li Li5 1 0.6084 0.1075 0.9831 1\n Mn Mn6 1 0.1800 0.1800 0.0120 1\n Mn Mn7 1 0.6796 0.6796 0.0122 1\n Mn Mn8 1 0.5059 0.5059 0.6290 1\n Mn Mn9 1 0.0063 0.0063 0.6278 1\n Mn Mn10 1 0.3145 0.3145 0.3588 1\n Fe Fe11 1 0.8158 0.8158 0.3603 1\n B B12 1 0.5852 0.0815 0.6658 1\n B B13 1 0.0815 0.5852 0.6658 1\n B B14 1 0.4184 0.9162 0.3335 1\n B B15 1 0.9162 0.4184 0.3335 1\n B B16 1 0.9989 0.9989 0.0002 1\n B B17 1 0.5000 0.5000 0.0000 1\n O O18 1 0.4613 0.4613 0.1934 1\n O O19 1 0.9581 0.9581 0.1946 1\n O O20 1 0.0363 0.5444 0.5579 1\n O O21 1 0.5444 0.0363 0.5579 1\n O O22 1 0.0958 0.0958 0.8871 1\n O O23 1 0.5968 0.5968 0.8843 1\n O O24 1 0.6800 0.1803 0.5801 1\n O O25 1 0.1803 0.6800 0.5801 1\n O O26 1 0.0296 0.5296 0.8592 1\n O O27 1 0.5296 0.0296 0.8592 1\n O O28 1 0.3752 0.8762 0.2224 1\n O O29 1 0.8762 0.3752 0.2224 1\n O O30 1 0.4420 0.4420 0.9224 1\n O O31 1 0.9420 0.9420 0.9205 1\n O O32 1 0.5165 0.0118 0.2517 1\n O O33 1 0.0118 0.5165 0.2517 1\n O O34 1 0.3616 0.8612 0.5271 1\n O O35 1 0.8612 0.3616 0.5271 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn5FeB6O17\n_chemical_formula_sum \"Li6 Mn5 Fe1 B6 O17\"\n_cell_length_a 8.8527\n_cell_length_b 8.8527\n_cell_length_c 8.2734\n_cell_angle_alpha 62.2557\n_cell_angle_beta 62.2557\n_cell_angle_gamma 42.1880\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2404 0.7414 0.3016 1.0000\n Li Li2 1.0000 0.7414 0.2404 0.3016 1.0000\n Li Li3 1.0000 0.4009 0.9003 0.7164 1.0000\n Li Li4 1.0000 0.9003 0.4009 0.7164 1.0000\n Li Li5 1.0000 0.1075 0.6084 0.9831 1.0000\n Li Li6 1.0000 0.6084 0.1075 0.9831 1.0000\n Mn Mn1 1.0000 0.1800 0.1800 0.0120 1.0000\n Mn Mn2 1.0000 0.6796 0.6796 0.0122 1.0000\n Mn Mn3 1.0000 0.5059 0.5059 0.6290 1.0000\n Mn Mn4 1.0000 0.0063 0.0063 0.6278 1.0000\n Mn Mn5 1.0000 0.3145 0.3145 0.3588 1.0000\n Fe Fe1 1.0000 0.8158 0.8158 0.3603 1.0000\n B B1 1.0000 0.5852 0.0815 0.6658 1.0000\n B B2 1.0000 0.0815 0.5852 0.6658 1.0000\n B B3 1.0000 0.4184 0.9162 0.3335 1.0000\n B B4 1.0000 0.9162 0.4184 0.3335 1.0000\n B B5 1.0000 0.9989 0.9989 0.0002 1.0000\n B B6 1.0000 0.5000 0.5000 0.0000 1.0000\n O O1 1.0000 0.9581 0.9581 0.1946 1.0000\n O O2 1.0000 0.0363 0.5444 0.5579 1.0000\n O O3 1.0000 0.5444 0.0363 0.5579 1.0000\n O O4 1.0000 0.0958 0.0958 0.8871 1.0000\n O O5 1.0000 0.5968 0.5968 0.8843 1.0000\n O O6 1.0000 0.6800 0.1803 0.5801 1.0000\n O O7 1.0000 0.1803 0.6800 0.5801 1.0000\n O O8 1.0000 0.0296 0.5296 0.8592 1.0000\n O O9 1.0000 0.5296 0.0296 0.8592 1.0000\n O O10 1.0000 0.3752 0.8762 0.2224 1.0000\n O O11 1.0000 0.8762 0.3752 0.2224 1.0000\n O O12 1.0000 0.4420 0.4420 0.9224 1.0000\n O O13 1.0000 0.9420 0.9420 0.9205 1.0000\n O O14 1.0000 0.5165 0.0118 0.2517 1.0000\n O O15 1.0000 0.0118 0.5165 0.2517 1.0000\n O O16 1.0000 0.3616 0.8612 0.5271 1.0000\n O O17 1.0000 0.8612 0.3616 0.5271 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li8Ti16CuS32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0396\n_cell_length_b 7.0443\n_cell_length_c 23.4428\n_cell_angle_alpha 90.1952\n_cell_angle_beta 98.4307\n_cell_angle_gamma 119.9567\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Ti16CuS32\n_chemical_formula_sum 'Li8 Ti16 Cu1 S32'\n_cell_volume 992.3191\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2439 0.1192 0.8632 1\n Li Li1 1 0.4993 0.5000 0.5004 1\n Li Li2 1 0.9986 0.2512 0.7497 1\n Li Li3 1 0.2520 0.6281 0.3761 1\n Li Li4 1 0.7500 0.3751 0.6248 1\n Li Li5 1 0.9988 0.7514 0.2502 1\n Li Li6 1 0.7463 0.8732 0.1235 1\n Li Li7 1 0.9995 0.2479 0.2503 1\n Ti Ti8 1 0.2565 0.6304 0.8745 1\n Ti Ti9 1 0.2497 0.8748 0.6249 1\n Ti Ti10 1 0.7483 0.6266 0.8747 1\n Ti Ti11 1 0.0021 0.4998 0.0040 1\n Ti Ti12 1 0.4993 0.7482 0.7474 1\n Ti Ti13 1 0.7444 0.1180 0.8746 1\n Ti Ti14 1 0.7503 0.8751 0.6249 1\n Ti Ti15 1 0.2496 0.3747 0.6249 1\n Ti Ti16 1 0.0012 0.0021 0.5011 1\n Ti Ti17 1 0.7517 0.6274 0.3763 1\n Ti Ti18 1 0.2521 0.1236 0.3761 1\n Ti Ti19 1 0.2485 0.8668 0.1247 1\n Ti Ti20 1 0.7477 0.1239 0.3762 1\n Ti Ti21 1 0.2483 0.3813 0.1247 1\n Ti Ti22 1 0.4988 0.2504 0.2489 1\n Ti Ti23 1 0.7551 0.3774 0.1251 1\n Cu Cu24 1 0.3142 0.1583 0.9733 1\n S S25 1 0.1180 0.8006 0.9369 1\n S S26 1 0.1181 0.3182 0.9365 1\n S S27 1 0.6228 0.8109 0.9340 1\n S S28 1 0.3819 0.9305 0.8121 1\n S S29 1 0.8637 0.9307 0.8121 1\n S S30 1 0.3816 0.4485 0.8121 1\n S S31 1 0.6360 0.3188 0.9370 1\n S S32 1 0.1323 0.5679 0.6867 1\n S S33 1 0.6194 0.5669 0.6863 1\n S S34 1 0.1183 0.8173 0.4371 1\n S S35 1 0.3769 0.6891 0.5657 1\n S S36 1 0.8784 0.4386 0.8167 1\n S S37 1 0.1230 0.0611 0.6843 1\n S S38 1 0.3669 0.1817 0.5631 1\n S S39 1 0.8815 0.6967 0.5631 1\n S S40 1 0.3817 0.9472 0.3131 1\n S S41 1 0.6186 0.0542 0.6866 1\n S S42 1 0.1185 0.3031 0.4370 1\n S S43 1 0.6334 0.8180 0.4375 1\n S S44 1 0.8764 0.9385 0.3157 1\n S S45 1 0.6239 0.3123 0.4349 1\n S S46 1 0.8809 0.1825 0.5634 1\n S S47 1 0.3810 0.4330 0.3136 1\n S S48 1 0.1255 0.5631 0.1863 1\n S S49 1 0.3670 0.6831 0.0629 1\n S S50 1 0.8674 0.4330 0.3134 1\n S S51 1 0.6197 0.5542 0.1870 1\n S S52 1 0.1318 0.0662 0.1866 1\n S S53 1 0.6200 0.0661 0.1868 1\n S S54 1 0.3787 0.1887 0.0687 1\n S S55 1 0.8814 0.6834 0.0637 1\n S S56 1 0.8814 0.1972 0.0635 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Ti15CuS32\n_chemical_formula_sum \"Li8 Ti15 Cu1 S32\"\n_cell_length_a 7.0396\n_cell_length_b 7.0443\n_cell_length_c 23.4428\n_cell_angle_alpha 90.1952\n_cell_angle_beta 98.4307\n_cell_angle_gamma 119.9567\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2439 0.1192 0.8632 1.0000\n Li Li2 1.0000 0.4993 0.4999 0.5004 1.0000\n Li Li3 1.0000 0.9986 0.2512 0.7497 1.0000\n Li Li4 1.0000 0.2520 0.6281 0.3761 1.0000\n Li Li5 1.0000 0.7500 0.3751 0.6248 1.0000\n Li Li6 1.0000 0.9988 0.7514 0.2502 1.0000\n Li Li7 1.0000 0.7463 0.8732 0.1235 1.0000\n Li Li8 1.0000 0.9995 0.2479 0.2503 1.0000\n Ti Ti1 1.0000 0.2565 0.6304 0.8745 1.0000\n Ti Ti2 1.0000 0.2497 0.8748 0.6249 1.0000\n Ti Ti3 1.0000 0.7483 0.6266 0.8747 1.0000\n Ti Ti4 1.0000 0.0021 0.4998 0.0040 1.0000\n Ti Ti5 1.0000 0.4993 0.7482 0.7474 1.0000\n Ti Ti6 1.0000 0.7444 0.1180 0.8746 1.0000\n Ti Ti7 1.0000 0.7503 0.8751 0.6249 1.0000\n Ti Ti8 1.0000 0.2496 0.3747 0.6249 1.0000\n Ti Ti9 1.0000 0.0012 0.0021 0.5011 1.0000\n Ti Ti10 1.0000 0.7517 0.6274 0.3763 1.0000\n Ti Ti11 1.0000 0.2521 0.1236 0.3761 1.0000\n Ti Ti12 1.0000 0.2485 0.8668 0.1247 1.0000\n Ti Ti13 1.0000 0.7477 0.1239 0.3762 1.0000\n Ti Ti14 1.0000 0.2483 0.3813 0.1247 1.0000\n Ti Ti15 1.0000 0.7551 0.3774 0.1251 1.0000\n Cu Cu1 1.0000 0.3142 0.1583 0.9733 1.0000\n S S1 1.0000 0.1180 0.8006 0.9369 1.0000\n S S2 1.0000 0.1181 0.3182 0.9365 1.0000\n S S3 1.0000 0.6228 0.8109 0.9340 1.0000\n S S4 1.0000 0.3819 0.9305 0.8121 1.0000\n S S5 1.0000 0.8637 0.9307 0.8121 1.0000\n S S6 1.0000 0.3816 0.4485 0.8121 1.0000\n S S7 1.0000 0.6360 0.3188 0.9370 1.0000\n S S8 1.0000 0.1323 0.5679 0.6867 1.0000\n S S9 1.0000 0.6194 0.5669 0.6863 1.0000\n S S10 1.0000 0.1183 0.8173 0.4371 1.0000\n S S11 1.0000 0.3769 0.6891 0.5657 1.0000\n S S12 1.0000 0.8784 0.4386 0.8167 1.0000\n S S13 1.0000 0.1230 0.0611 0.6843 1.0000\n S S14 1.0000 0.3669 0.1817 0.5631 1.0000\n S S15 1.0000 0.8815 0.6967 0.5631 1.0000\n S S16 1.0000 0.3817 0.9472 0.3131 1.0000\n S S17 1.0000 0.6186 0.0542 0.6866 1.0000\n S S18 1.0000 0.1185 0.3031 0.4370 1.0000\n S S19 1.0000 0.6334 0.8180 0.4375 1.0000\n S S20 1.0000 0.8764 0.9385 0.3157 1.0000\n S S21 1.0000 0.6239 0.3123 0.4349 1.0000\n S S22 1.0000 0.8809 0.1825 0.5634 1.0000\n S S23 1.0000 0.3810 0.4330 0.3136 1.0000\n S S24 1.0000 0.1255 0.5631 0.1863 1.0000\n S S25 1.0000 0.3670 0.6831 0.0629 1.0000\n S S26 1.0000 0.8674 0.4330 0.3134 1.0000\n S S27 1.0000 0.6197 0.5542 0.1870 1.0000\n S S28 1.0000 0.1318 0.0662 0.1866 1.0000\n S S29 1.0000 0.6200 0.0661 0.1868 1.0000\n S S30 1.0000 0.3787 0.1887 0.0687 1.0000\n S S31 1.0000 0.8814 0.6834 0.0637 1.0000\n S S32 1.0000 0.8814 0.1972 0.0635 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Mn3CoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8007\n_cell_length_b 5.8008\n_cell_length_c 5.8008\n_cell_angle_alpha 61.4836\n_cell_angle_beta 61.4803\n_cell_angle_gamma 61.4829\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3CoO8\n_chemical_formula_sum 'Li2 Mn3 Co1 O8'\n_cell_volume 142.6128\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1229 0.1229 0.1229 1\n Li Li1 1 0.8771 0.8771 0.8771 1\n Mn Mn2 1 1.0000 0.5000 0.5000 1\n Mn Mn3 1 0.5000 0.0000 0.5000 1\n Mn Mn4 1 0.5000 0.5000 1.0000 1\n Co Co5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.2597 0.2598 0.2596 1\n O O7 1 0.7403 0.7402 0.7404 1\n O O8 1 0.2648 0.2648 0.7071 1\n O O9 1 0.7071 0.2649 0.2648 1\n O O10 1 0.2648 0.7071 0.2648 1\n O O11 1 0.7352 0.2929 0.7352 1\n O O12 1 0.2929 0.7351 0.7352 1\n O O13 1 0.7352 0.7352 0.2929 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Mn3CoO7\n_chemical_formula_sum \"Li2 Mn3 Co1 O7\"\n_cell_length_a 5.8007\n_cell_length_b 5.8008\n_cell_length_c 5.8008\n_cell_angle_alpha 61.4836\n_cell_angle_beta 61.4803\n_cell_angle_gamma 61.4829\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1229 0.1229 0.1229 1.0000\n Li Li2 1.0000 0.8771 0.8771 0.8771 1.0000\n Mn Mn1 1.0000 1.0000 0.5000 0.5000 1.0000\n Mn Mn2 1.0000 0.5000 0.0000 0.5000 1.0000\n Mn Mn3 1.0000 0.5000 0.5000 1.0000 1.0000\n Co Co1 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7403 0.7402 0.7404 1.0000\n O O2 1.0000 0.2648 0.2648 0.7071 1.0000\n O O3 1.0000 0.7071 0.2649 0.2648 1.0000\n O O4 1.0000 0.2648 0.7071 0.2648 1.0000\n O O5 1.0000 0.7352 0.2929 0.7352 1.0000\n O O6 1.0000 0.2929 0.7351 0.7352 1.0000\n O O7 1.0000 0.7352 0.7352 0.2929 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 35 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Na5Bi2P(CO4)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.4355\n_cell_length_b 10.4355\n_cell_length_c 10.2569\n_cell_angle_alpha 60.7019\n_cell_angle_beta 60.7019\n_cell_angle_gamma 91.4025\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5Bi2P(CO4)4\n_chemical_formula_sum 'Na10 Bi4 P2 C8 O32'\n_cell_volume 796.6937\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0711 0.3231 0.3647 1\n Na Na1 1 0.3235 0.0711 0.2411 1\n Na Na2 1 0.3231 0.0711 0.8647 1\n Na Na3 1 0.0661 0.9339 0.7500 1\n Na Na4 1 0.0711 0.3235 0.7411 1\n Na Na5 1 0.9339 0.0661 0.2500 1\n Na Na6 1 0.9289 0.6765 0.2589 1\n Na Na7 1 0.6769 0.9289 0.1353 1\n Na Na8 1 0.6765 0.9289 0.7589 1\n Na Na9 1 0.9289 0.6769 0.6353 1\n Bi Bi10 1 0.5000 0.0000 0.5000 1\n Bi Bi11 1 0.5000 0.5000 0.0000 1\n Bi Bi12 1 0.5000 0.5000 0.5000 1\n Bi Bi13 1 0.0000 0.5000 0.0000 1\n P P14 1 0.8761 0.1239 0.7500 1\n P P15 1 0.1239 0.8761 0.2500 1\n C C16 1 0.2798 0.7227 0.9405 1\n C C17 1 0.2702 0.3328 0.9479 1\n C C18 1 0.2773 0.7202 0.5595 1\n C C19 1 0.6672 0.7298 0.5521 1\n C C20 1 0.3328 0.2702 0.4479 1\n C C21 1 0.7227 0.2798 0.4405 1\n C C22 1 0.7202 0.2773 0.0595 1\n C C23 1 0.7298 0.6672 0.0521 1\n O O24 1 0.3298 0.1386 0.4621 1\n O O25 1 0.1488 0.6033 0.0655 1\n O O26 1 0.2823 0.3333 0.0686 1\n O O27 1 0.5946 0.2870 0.0649 1\n O O28 1 0.1386 0.3298 0.9621 1\n O O29 1 0.6948 0.0559 0.8750 1\n O O30 1 0.9389 0.0622 0.8741 1\n O O31 1 0.2846 0.8537 0.8173 1\n O O32 1 0.3862 0.3327 0.8177 1\n O O33 1 0.6673 0.6138 0.6823 1\n O O34 1 0.1463 0.7154 0.6827 1\n O O35 1 0.9378 0.0611 0.6259 1\n O O36 1 0.9441 0.3052 0.6250 1\n O O37 1 0.3333 0.2823 0.5686 1\n O O38 1 0.6033 0.1488 0.5655 1\n O O39 1 0.2870 0.5946 0.5649 1\n O O40 1 0.7130 0.4054 0.4351 1\n O O41 1 0.6667 0.7177 0.4314 1\n O O42 1 0.3967 0.8512 0.4345 1\n O O43 1 0.0559 0.6948 0.3750 1\n O O44 1 0.0622 0.9389 0.3741 1\n O O45 1 0.8537 0.2846 0.3173 1\n O O46 1 0.3327 0.3862 0.3177 1\n O O47 1 0.7154 0.1463 0.1827 1\n O O48 1 0.6138 0.6673 0.1823 1\n O O49 1 0.0611 0.9378 0.1259 1\n O O50 1 0.3052 0.9441 0.1250 1\n O O51 1 0.8614 0.6702 0.0379 1\n O O52 1 0.4054 0.7130 0.9351 1\n O O53 1 0.7177 0.6667 0.9314 1\n O O54 1 0.8512 0.3967 0.9345 1\n O O55 1 0.6702 0.8614 0.5379 1\n", + "output": "data_image0\n_chemical_formula_structural Na10Bi4P2C8O31\n_chemical_formula_sum \"Na10 Bi4 P2 C8 O31\"\n_cell_length_a 10.4355\n_cell_length_b 10.4355\n_cell_length_c 10.2569\n_cell_angle_alpha 60.7019\n_cell_angle_beta 60.7019\n_cell_angle_gamma 91.4025\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0711 0.3231 0.3647 1.0000\n Na Na2 1.0000 0.3235 0.0711 0.2411 1.0000\n Na Na3 1.0000 0.3231 0.0711 0.8647 1.0000\n Na Na4 1.0000 0.0661 0.9339 0.7500 1.0000\n Na Na5 1.0000 0.0711 0.3235 0.7411 1.0000\n Na Na6 1.0000 0.9339 0.0661 0.2500 1.0000\n Na Na7 1.0000 0.9289 0.6765 0.2589 1.0000\n Na Na8 1.0000 0.6769 0.9289 0.1353 1.0000\n Na Na9 1.0000 0.6765 0.9289 0.7589 1.0000\n Na Na10 1.0000 0.9289 0.6769 0.6353 1.0000\n Bi Bi1 1.0000 0.5000 0.0000 0.5000 1.0000\n Bi Bi2 1.0000 0.5000 0.5000 0.0000 1.0000\n Bi Bi3 1.0000 0.5000 0.5000 0.5000 1.0000\n Bi Bi4 1.0000 0.0000 0.5000 0.0000 1.0000\n P P1 1.0000 0.8761 0.1239 0.7500 1.0000\n P P2 1.0000 0.1239 0.8761 0.2500 1.0000\n C C1 1.0000 0.2798 0.7227 0.9405 1.0000\n C C2 1.0000 0.2702 0.3328 0.9479 1.0000\n C C3 1.0000 0.2773 0.7202 0.5595 1.0000\n C C4 1.0000 0.6672 0.7298 0.5521 1.0000\n C C5 1.0000 0.3328 0.2702 0.4479 1.0000\n C C6 1.0000 0.7227 0.2798 0.4405 1.0000\n C C7 1.0000 0.7202 0.2773 0.0595 1.0000\n C C8 1.0000 0.7298 0.6672 0.0521 1.0000\n O O1 1.0000 0.3298 0.1386 0.4621 1.0000\n O O2 1.0000 0.1488 0.6033 0.0655 1.0000\n O O3 1.0000 0.2823 0.3333 0.0686 1.0000\n O O4 1.0000 0.5946 0.2870 0.0649 1.0000\n O O5 1.0000 0.1386 0.3298 0.9621 1.0000\n O O6 1.0000 0.6948 0.0559 0.8750 1.0000\n O O7 1.0000 0.9389 0.0622 0.8741 1.0000\n O O8 1.0000 0.2846 0.8537 0.8173 1.0000\n O O9 1.0000 0.3862 0.3327 0.8177 1.0000\n O O10 1.0000 0.6673 0.6138 0.6823 1.0000\n O O11 1.0000 0.1463 0.7154 0.6827 1.0000\n O O12 1.0000 0.9441 0.3052 0.6250 1.0000\n O O13 1.0000 0.3333 0.2823 0.5686 1.0000\n O O14 1.0000 0.6033 0.1488 0.5655 1.0000\n O O15 1.0000 0.2870 0.5946 0.5649 1.0000\n O O16 1.0000 0.7130 0.4054 0.4351 1.0000\n O O17 1.0000 0.6667 0.7177 0.4314 1.0000\n O O18 1.0000 0.3967 0.8512 0.4345 1.0000\n O O19 1.0000 0.0559 0.6948 0.3750 1.0000\n O O20 1.0000 0.0622 0.9389 0.3741 1.0000\n O O21 1.0000 0.8537 0.2846 0.3173 1.0000\n O O22 1.0000 0.3327 0.3862 0.3177 1.0000\n O O23 1.0000 0.7154 0.1463 0.1827 1.0000\n O O24 1.0000 0.6138 0.6673 0.1823 1.0000\n O O25 1.0000 0.0611 0.9378 0.1259 1.0000\n O O26 1.0000 0.3052 0.9441 0.1250 1.0000\n O O27 1.0000 0.8614 0.6702 0.0379 1.0000\n O O28 1.0000 0.4054 0.7130 0.9351 1.0000\n O O29 1.0000 0.7177 0.6667 0.9314 1.0000\n O O30 1.0000 0.8512 0.3967 0.9345 1.0000\n O O31 1.0000 0.6702 0.8614 0.5379 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn3Ni2Sb(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.5399\n_cell_length_b 8.5399\n_cell_length_c 8.5399\n_cell_angle_alpha 61.0290\n_cell_angle_beta 61.0290\n_cell_angle_gamma 61.0290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3Ni2Sb(PO4)6\n_chemical_formula_sum 'Mn3 Ni2 Sb1 P6 O24'\n_cell_volume 450.5955\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.8553 0.8553 0.8553 1\n Mn Mn1 1 0.6443 0.6443 0.6443 1\n Mn Mn2 1 0.3574 0.3574 0.3574 1\n Ni Ni3 1 0.9948 0.9948 0.9948 1\n Ni Ni4 1 0.5007 0.5007 0.5007 1\n Sb Sb5 1 0.1428 0.1428 0.1428 1\n P P6 1 0.9522 0.2524 0.5487 1\n P P7 1 0.5487 0.9522 0.2524 1\n P P8 1 0.2524 0.5487 0.9522 1\n P P9 1 0.7461 0.4573 0.0490 1\n P P10 1 0.4573 0.0490 0.7461 1\n P P11 1 0.0490 0.7461 0.4573 1\n O O12 1 0.8953 0.6863 0.4847 1\n O O13 1 0.6863 0.4847 0.8953 1\n O O14 1 0.9413 0.0887 0.7421 1\n O O15 1 0.4847 0.8953 0.6863 1\n O O16 1 0.9928 0.1816 0.3892 1\n O O17 1 0.7559 0.4063 0.5570 1\n O O18 1 0.7421 0.9413 0.0887 1\n O O19 1 0.5570 0.7559 0.4063 1\n O O20 1 0.8151 0.6091 0.0134 1\n O O21 1 0.4063 0.5570 0.7559 1\n O O22 1 0.9129 0.2533 0.0631 1\n O O23 1 0.6091 0.0134 0.8151 1\n O O24 1 0.3892 0.9928 0.1816 1\n O O25 1 0.0887 0.7421 0.9413 1\n O O26 1 0.5942 0.4350 0.2492 1\n O O27 1 0.1816 0.3892 0.9928 1\n O O28 1 0.4350 0.2492 0.5942 1\n O O29 1 0.2533 0.0631 0.9129 1\n O O30 1 0.2492 0.5942 0.4350 1\n O O31 1 0.0134 0.8151 0.6091 1\n O O32 1 0.5072 0.1101 0.3155 1\n O O33 1 0.0631 0.9129 0.2533 1\n O O34 1 0.3155 0.5072 0.1101 1\n O O35 1 0.1101 0.3155 0.5072 1\n", + "output": "data_image0\n_chemical_formula_structural Mn2Ni2SbP6O24\n_chemical_formula_sum \"Mn2 Ni2 Sb1 P6 O24\"\n_cell_length_a 8.5399\n_cell_length_b 8.5399\n_cell_length_c 8.5399\n_cell_angle_alpha 61.0290\n_cell_angle_beta 61.0290\n_cell_angle_gamma 61.0290\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.6443 0.6443 0.6443 1.0000\n Mn Mn2 1.0000 0.3574 0.3574 0.3574 1.0000\n Ni Ni1 1.0000 0.9948 0.9948 0.9948 1.0000\n Ni Ni2 1.0000 0.5007 0.5007 0.5007 1.0000\n Sb Sb1 1.0000 0.1428 0.1428 0.1428 1.0000\n P P1 1.0000 0.9522 0.2524 0.5487 1.0000\n P P2 1.0000 0.5487 0.9522 0.2524 1.0000\n P P3 1.0000 0.2524 0.5487 0.9522 1.0000\n P P4 1.0000 0.7461 0.4573 0.0490 1.0000\n P P5 1.0000 0.4573 0.0490 0.7461 1.0000\n P P6 1.0000 0.0490 0.7461 0.4573 1.0000\n O O1 1.0000 0.8953 0.6863 0.4847 1.0000\n O O2 1.0000 0.6863 0.4847 0.8953 1.0000\n O O3 1.0000 0.9413 0.0887 0.7421 1.0000\n O O4 1.0000 0.4847 0.8953 0.6863 1.0000\n O O5 1.0000 0.9928 0.1816 0.3892 1.0000\n O O6 1.0000 0.7559 0.4063 0.5570 1.0000\n O O7 1.0000 0.7421 0.9413 0.0887 1.0000\n O O8 1.0000 0.5570 0.7559 0.4063 1.0000\n O O9 1.0000 0.8151 0.6091 0.0134 1.0000\n O O10 1.0000 0.4063 0.5570 0.7559 1.0000\n O O11 1.0000 0.9129 0.2533 0.0631 1.0000\n O O12 1.0000 0.6091 0.0134 0.8151 1.0000\n O O13 1.0000 0.3892 0.9928 0.1816 1.0000\n O O14 1.0000 0.0887 0.7421 0.9413 1.0000\n O O15 1.0000 0.5942 0.4350 0.2492 1.0000\n O O16 1.0000 0.1816 0.3892 0.9928 1.0000\n O O17 1.0000 0.4350 0.2492 0.5942 1.0000\n O O18 1.0000 0.2533 0.0631 0.9129 1.0000\n O O19 1.0000 0.2492 0.5942 0.4350 1.0000\n O O20 1.0000 0.0134 0.8151 0.6091 1.0000\n O O21 1.0000 0.5072 0.1101 0.3155 1.0000\n O O22 1.0000 0.0631 0.9129 0.2533 1.0000\n O O23 1.0000 0.3155 0.5072 0.1101 1.0000\n O O24 1.0000 0.1101 0.3155 0.5072 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn12O7F17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0579\n_cell_length_b 5.6833\n_cell_length_c 15.3598\n_cell_angle_alpha 87.3789\n_cell_angle_beta 88.7328\n_cell_angle_gamma 86.2460\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum 'Mn12 O7 F17'\n_cell_volume 440.0344\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.9703 0.9105 0.9983 1\n Mn Mn1 1 0.0301 0.6138 0.8329 1\n Mn Mn2 1 0.9829 0.9340 0.6601 1\n Mn Mn3 1 0.0149 0.4566 0.4965 1\n Mn Mn4 1 0.9700 0.8863 0.3305 1\n Mn Mn5 1 0.9471 0.4814 0.1794 1\n Mn Mn6 1 0.5365 0.1187 0.8289 1\n Mn Mn7 1 0.5140 0.3848 0.0050 1\n Mn Mn8 1 0.5326 0.5654 0.3414 1\n Mn Mn9 1 0.5058 0.1003 0.4887 1\n Mn Mn10 1 0.5169 0.5565 0.6810 1\n Mn Mn11 1 0.4901 0.0146 0.1683 1\n O O12 1 0.8090 0.8844 0.8873 1\n O O13 1 0.7210 0.1222 0.0585 1\n O O14 1 0.7094 0.7729 0.2522 1\n O O15 1 0.8229 0.6842 0.7318 1\n O O16 1 0.8200 0.6616 0.4099 1\n O O17 1 0.3505 0.3843 0.4302 1\n O O18 1 0.3227 0.4057 0.7807 1\n F F19 1 0.7841 0.1869 0.7314 1\n F F20 1 0.8369 0.1540 0.4185 1\n F F21 1 0.6651 0.8661 0.5786 1\n F F22 1 0.7543 0.3817 0.9003 1\n F F23 1 0.7473 0.6217 0.0664 1\n F F24 1 0.6500 0.2945 0.2449 1\n F F25 1 0.6888 0.3681 0.5731 1\n F F26 1 0.2615 0.3386 0.1038 1\n F F27 1 0.2316 0.6276 0.9469 1\n F F28 1 0.1916 0.6401 0.5984 1\n F F29 1 0.2143 0.6000 0.2688 1\n F F30 1 0.1764 0.1426 0.5705 1\n F F31 1 0.2975 0.1230 0.9349 1\n F F32 1 0.1381 0.0979 0.2478 1\n F F33 1 0.3032 0.8817 0.4027 1\n F F34 1 0.1960 0.8438 0.1006 1\n F F35 1 0.2967 0.8934 0.7508 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12O7F16\n_chemical_formula_sum \"Mn12 O7 F16\"\n_cell_length_a 5.0579\n_cell_length_b 5.6833\n_cell_length_c 15.3598\n_cell_angle_alpha 87.3789\n_cell_angle_beta 88.7328\n_cell_angle_gamma 86.2460\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.9703 0.9105 0.9983 1.0000\n Mn Mn2 1.0000 0.0301 0.6138 0.8329 1.0000\n Mn Mn3 1.0000 0.9829 0.9340 0.6601 1.0000\n Mn Mn4 1.0000 0.0149 0.4566 0.4965 1.0000\n Mn Mn5 1.0000 0.9700 0.8863 0.3305 1.0000\n Mn Mn6 1.0000 0.9471 0.4814 0.1794 1.0000\n Mn Mn7 1.0000 0.5365 0.1187 0.8289 1.0000\n Mn Mn8 1.0000 0.5140 0.3848 0.0050 1.0000\n Mn Mn9 1.0000 0.5326 0.5654 0.3414 1.0000\n Mn Mn10 1.0000 0.5058 0.1003 0.4887 1.0000\n Mn Mn11 1.0000 0.5169 0.5565 0.6810 1.0000\n Mn Mn12 1.0000 0.4901 0.0146 0.1683 1.0000\n O O1 1.0000 0.8090 0.8844 0.8873 1.0000\n O O2 1.0000 0.7210 0.1222 0.0585 1.0000\n O O3 1.0000 0.7094 0.7729 0.2522 1.0000\n O O4 1.0000 0.8229 0.6842 0.7318 1.0000\n O O5 1.0000 0.8200 0.6616 0.4099 1.0000\n O O6 1.0000 0.3505 0.3843 0.4302 1.0000\n O O7 1.0000 0.3227 0.4057 0.7807 1.0000\n F F1 1.0000 0.7841 0.1869 0.7314 1.0000\n F F2 1.0000 0.6651 0.8661 0.5786 1.0000\n F F3 1.0000 0.7543 0.3817 0.9003 1.0000\n F F4 1.0000 0.7473 0.6217 0.0664 1.0000\n F F5 1.0000 0.6500 0.2945 0.2449 1.0000\n F F6 1.0000 0.6888 0.3681 0.5731 1.0000\n F F7 1.0000 0.2615 0.3386 0.1038 1.0000\n F F8 1.0000 0.2316 0.6276 0.9469 1.0000\n F F9 1.0000 0.1916 0.6401 0.5984 1.0000\n F F10 1.0000 0.2143 0.6000 0.2688 1.0000\n F F11 1.0000 0.1764 0.1426 0.5705 1.0000\n F F12 1.0000 0.2975 0.1230 0.9349 1.0000\n F F13 1.0000 0.1381 0.0979 0.2478 1.0000\n F F14 1.0000 0.3032 0.8817 0.4027 1.0000\n F F15 1.0000 0.1960 0.8438 0.1006 1.0000\n F F16 1.0000 0.2967 0.8934 0.7508 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiVTeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4513\n_cell_length_b 7.9608\n_cell_length_c 8.5737\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVTeO5\n_chemical_formula_sum 'Li4 V4 Te4 O20'\n_cell_volume 440.3203\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.5000 0.0000 0.0000 1\n Li Li2 1 0.0000 0.5000 0.5000 1\n Li Li3 1 0.5000 0.5000 0.5000 1\n V V4 1 0.2500 0.7351 0.1988 1\n V V5 1 0.7500 0.2351 0.3012 1\n V V6 1 0.2500 0.7649 0.6988 1\n V V7 1 0.7500 0.2649 0.8012 1\n Te Te8 1 0.7500 0.6315 0.1442 1\n Te Te9 1 0.2500 0.1315 0.3558 1\n Te Te10 1 0.7500 0.8685 0.6442 1\n Te Te11 1 0.2500 0.3685 0.8558 1\n O O12 1 0.2500 0.5385 0.1382 1\n O O13 1 0.7500 0.2165 0.1054 1\n O O14 1 0.5342 0.7979 0.1569 1\n O O15 1 0.9658 0.7979 0.1569 1\n O O16 1 0.2500 0.0397 0.1521 1\n O O17 1 0.7500 0.5397 0.3479 1\n O O18 1 0.0342 0.2979 0.3431 1\n O O19 1 0.4658 0.2979 0.3431 1\n O O20 1 0.2500 0.7165 0.3946 1\n O O21 1 0.7500 0.0385 0.3618 1\n O O22 1 0.2500 0.9615 0.6382 1\n O O23 1 0.7500 0.2835 0.6054 1\n O O24 1 0.5342 0.7021 0.6569 1\n O O25 1 0.9658 0.7021 0.6569 1\n O O26 1 0.2500 0.4603 0.6521 1\n O O27 1 0.7500 0.9603 0.8479 1\n O O28 1 0.0342 0.2021 0.8431 1\n O O29 1 0.4658 0.2021 0.8431 1\n O O30 1 0.2500 0.7835 0.8946 1\n O O31 1 0.7500 0.4615 0.8618 1\n", + "output": "data_image0\n_chemical_formula_structural Li4V4Te4O19\n_chemical_formula_sum \"Li4 V4 Te4 O19\"\n_cell_length_a 6.4513\n_cell_length_b 7.9608\n_cell_length_c 8.5737\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 0.5000 0.0000 0.0000 1.0000\n Li Li3 1.0000 0.0000 0.5000 0.5000 1.0000\n Li Li4 1.0000 0.5000 0.5000 0.5000 1.0000\n V V1 1.0000 0.2500 0.7351 0.1988 1.0000\n V V2 1.0000 0.7500 0.2351 0.3012 1.0000\n V V3 1.0000 0.2500 0.7649 0.6988 1.0000\n V V4 1.0000 0.7500 0.2649 0.8012 1.0000\n Te Te1 1.0000 0.7500 0.6315 0.1442 1.0000\n Te Te2 1.0000 0.2500 0.1315 0.3558 1.0000\n Te Te3 1.0000 0.7500 0.8685 0.6442 1.0000\n Te Te4 1.0000 0.2500 0.3685 0.8558 1.0000\n O O1 1.0000 0.2500 0.5385 0.1382 1.0000\n O O2 1.0000 0.7500 0.2165 0.1054 1.0000\n O O3 1.0000 0.5342 0.7979 0.1569 1.0000\n O O4 1.0000 0.9658 0.7979 0.1569 1.0000\n O O5 1.0000 0.2500 0.0397 0.1521 1.0000\n O O6 1.0000 0.7500 0.5397 0.3479 1.0000\n O O7 1.0000 0.0342 0.2979 0.3431 1.0000\n O O8 1.0000 0.4658 0.2979 0.3431 1.0000\n O O9 1.0000 0.2500 0.7165 0.3946 1.0000\n O O10 1.0000 0.2500 0.9615 0.6382 1.0000\n O O11 1.0000 0.7500 0.2835 0.6054 1.0000\n O O12 1.0000 0.5342 0.7021 0.6569 1.0000\n O O13 1.0000 0.9658 0.7021 0.6569 1.0000\n O O14 1.0000 0.2500 0.4603 0.6521 1.0000\n O O15 1.0000 0.7500 0.9603 0.8479 1.0000\n O O16 1.0000 0.0342 0.2021 0.8431 1.0000\n O O17 1.0000 0.4658 0.2021 0.8431 1.0000\n O O18 1.0000 0.2500 0.7835 0.8946 1.0000\n O O19 1.0000 0.7500 0.4615 0.8618 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NbV3(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8034\n_cell_length_b 8.8034\n_cell_length_c 8.8034\n_cell_angle_alpha 58.6375\n_cell_angle_beta 58.6375\n_cell_angle_gamma 58.6375\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbV3(PO4)6\n_chemical_formula_sum 'Nb1 V3 P6 O24'\n_cell_volume 467.4145\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1394 0.1394 0.1394 1\n V V1 1 0.8578 0.8578 0.8578 1\n V V2 1 0.6406 0.6406 0.6406 1\n V V3 1 0.3574 0.3574 0.3574 1\n P P4 1 0.5402 0.9644 0.2500 1\n P P5 1 0.2500 0.5402 0.9644 1\n P P6 1 0.9644 0.2500 0.5402 1\n P P7 1 0.0326 0.7410 0.4736 1\n P P8 1 0.7410 0.4736 0.0326 1\n P P9 1 0.4736 0.0326 0.7410 1\n O O10 1 0.5019 0.8578 0.7155 1\n O O11 1 0.8578 0.7155 0.5019 1\n O O12 1 0.7179 0.9342 0.0778 1\n O O13 1 0.7155 0.5019 0.8578 1\n O O14 1 0.5670 0.7831 0.4269 1\n O O15 1 0.3647 0.9910 0.2254 1\n O O16 1 0.0778 0.7179 0.9342 1\n O O17 1 0.4269 0.5670 0.7831 1\n O O18 1 0.7831 0.4269 0.5670 1\n O O19 1 0.0056 0.7783 0.6389 1\n O O20 1 0.0568 0.9176 0.2911 1\n O O21 1 0.7783 0.6389 0.0056 1\n O O22 1 0.2254 0.3647 0.9910 1\n O O23 1 0.9342 0.0778 0.7179 1\n O O24 1 0.9910 0.2254 0.3647 1\n O O25 1 0.2132 0.5720 0.4414 1\n O O26 1 0.5720 0.4414 0.2132 1\n O O27 1 0.9176 0.2911 0.0568 1\n O O28 1 0.6389 0.0056 0.7783 1\n O O29 1 0.4414 0.2132 0.5720 1\n O O30 1 0.2809 0.5082 0.1356 1\n O O31 1 0.2911 0.0568 0.9176 1\n O O32 1 0.1356 0.2809 0.5082 1\n O O33 1 0.5082 0.1356 0.2809 1\n", + "output": "data_image0\n_chemical_formula_structural NbV3P6O23\n_chemical_formula_sum \"Nb1 V3 P6 O23\"\n_cell_length_a 8.8034\n_cell_length_b 8.8034\n_cell_length_c 8.8034\n_cell_angle_alpha 58.6375\n_cell_angle_beta 58.6375\n_cell_angle_gamma 58.6375\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1.0000 0.1394 0.1394 0.1394 1.0000\n V V1 1.0000 0.8578 0.8578 0.8578 1.0000\n V V2 1.0000 0.6406 0.6406 0.6406 1.0000\n V V3 1.0000 0.3574 0.3574 0.3574 1.0000\n P P1 1.0000 0.5402 0.9644 0.2500 1.0000\n P P2 1.0000 0.2500 0.5402 0.9644 1.0000\n P P3 1.0000 0.9644 0.2500 0.5402 1.0000\n P P4 1.0000 0.0326 0.7410 0.4736 1.0000\n P P5 1.0000 0.7410 0.4736 0.0326 1.0000\n P P6 1.0000 0.4736 0.0326 0.7410 1.0000\n O O1 1.0000 0.5019 0.8578 0.7155 1.0000\n O O2 1.0000 0.8578 0.7155 0.5019 1.0000\n O O3 1.0000 0.7179 0.9342 0.0778 1.0000\n O O4 1.0000 0.5670 0.7831 0.4269 1.0000\n O O5 1.0000 0.3647 0.9910 0.2254 1.0000\n O O6 1.0000 0.0778 0.7179 0.9342 1.0000\n O O7 1.0000 0.4269 0.5670 0.7831 1.0000\n O O8 1.0000 0.7831 0.4269 0.5670 1.0000\n O O9 1.0000 0.0056 0.7783 0.6389 1.0000\n O O10 1.0000 0.0568 0.9176 0.2911 1.0000\n O O11 1.0000 0.7783 0.6389 0.0056 1.0000\n O O12 1.0000 0.2254 0.3647 0.9910 1.0000\n O O13 1.0000 0.9342 0.0778 0.7179 1.0000\n O O14 1.0000 0.9910 0.2254 0.3647 1.0000\n O O15 1.0000 0.2132 0.5720 0.4414 1.0000\n O O16 1.0000 0.5720 0.4414 0.2132 1.0000\n O O17 1.0000 0.9176 0.2911 0.0568 1.0000\n O O18 1.0000 0.6389 0.0056 0.7783 1.0000\n O O19 1.0000 0.4414 0.2132 0.5720 1.0000\n O O20 1.0000 0.2809 0.5082 0.1356 1.0000\n O O21 1.0000 0.2911 0.0568 0.9176 1.0000\n O O22 1.0000 0.1356 0.2809 0.5082 1.0000\n O O23 1.0000 0.5082 0.1356 0.2809 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li8Mn7Fe(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2449\n_cell_length_b 5.2506\n_cell_length_c 21.0051\n_cell_angle_alpha 91.0420\n_cell_angle_beta 90.9548\n_cell_angle_gamma 119.8023\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Mn7Fe(BO3)8\n_chemical_formula_sum 'Li8 Mn7 Fe1 B8 O24'\n_cell_volume 501.6542\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3484 0.3220 0.6659 1\n Li Li1 1 0.3209 0.3487 0.9159 1\n Li Li2 1 0.3491 0.3210 0.1661 1\n Li Li3 1 0.3211 0.3491 0.4161 1\n Li Li4 1 0.6618 0.6531 0.7915 1\n Li Li5 1 0.6508 0.6620 0.5413 1\n Li Li6 1 0.6618 0.6515 0.2912 1\n Li Li7 1 0.6514 0.6618 0.0412 1\n Mn Mn8 1 0.9933 0.3262 0.5591 1\n Mn Mn9 1 0.9963 0.3294 0.0585 1\n Mn Mn10 1 0.9975 0.6768 0.9334 1\n Mn Mn11 1 0.9976 0.6767 0.4337 1\n Mn Mn12 1 0.6770 0.9973 0.1835 1\n Mn Mn13 1 0.3306 0.9958 0.8076 1\n Mn Mn14 1 0.3290 0.9962 0.3085 1\n Fe Fe15 1 0.6818 0.9945 0.6838 1\n B B16 1 0.6584 0.0028 0.9370 1\n B B17 1 0.6585 0.0029 0.4371 1\n B B18 1 0.9963 0.3343 0.8114 1\n B B19 1 0.9956 0.3344 0.3121 1\n B B20 1 0.0036 0.6614 0.6869 1\n B B21 1 0.0026 0.6585 0.1871 1\n B B22 1 0.3337 0.9942 0.5629 1\n B B23 1 0.3344 0.9954 0.0621 1\n O O24 1 0.7535 0.0707 0.7903 1\n O O25 1 0.7527 0.0700 0.2910 1\n O O26 1 0.9300 0.2537 0.9521 1\n O O27 1 0.4208 0.0331 0.9163 1\n O O28 1 0.9299 0.2535 0.4523 1\n O O29 1 0.4208 0.0333 0.4164 1\n O O30 1 0.9631 0.5779 0.8268 1\n O O31 1 0.3577 0.2680 0.5699 1\n O O32 1 0.9622 0.5778 0.3274 1\n O O33 1 0.3589 0.2691 0.0694 1\n O O34 1 0.2696 0.3581 0.8191 1\n O O35 1 0.2692 0.3588 0.3195 1\n O O36 1 0.7303 0.6407 0.6937 1\n O O37 1 0.7278 0.6291 0.1944 1\n O O38 1 0.6293 0.7280 0.9442 1\n O O39 1 0.0219 0.4148 0.6680 1\n O O40 1 0.6292 0.7280 0.4445 1\n O O41 1 0.0335 0.4210 0.1664 1\n O O42 1 0.5772 0.9618 0.5784 1\n O O43 1 0.5779 0.9623 0.0774 1\n O O44 1 0.0699 0.7512 0.5415 1\n O O45 1 0.0699 0.7526 0.0410 1\n O O46 1 0.2587 0.9293 0.7007 1\n O O47 1 0.2535 0.9300 0.2021 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn6FeB8O24\n_chemical_formula_sum \"Li8 Mn6 Fe1 B8 O24\"\n_cell_length_a 5.2449\n_cell_length_b 5.2506\n_cell_length_c 21.0051\n_cell_angle_alpha 91.0420\n_cell_angle_beta 90.9548\n_cell_angle_gamma 119.8023\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3484 0.3220 0.6659 1.0000\n Li Li2 1.0000 0.3209 0.3487 0.9159 1.0000\n Li Li3 1.0000 0.3491 0.3210 0.1661 1.0000\n Li Li4 1.0000 0.3211 0.3491 0.4161 1.0000\n Li Li5 1.0000 0.6618 0.6531 0.7915 1.0000\n Li Li6 1.0000 0.6508 0.6620 0.5413 1.0000\n Li Li7 1.0000 0.6618 0.6515 0.2912 1.0000\n Li Li8 1.0000 0.6514 0.6618 0.0412 1.0000\n Mn Mn1 1.0000 0.9933 0.3262 0.5591 1.0000\n Mn Mn2 1.0000 0.9963 0.3294 0.0585 1.0000\n Mn Mn3 1.0000 0.9976 0.6767 0.4337 1.0000\n Mn Mn4 1.0000 0.6770 0.9973 0.1835 1.0000\n Mn Mn5 1.0000 0.3306 0.9958 0.8076 1.0000\n Mn Mn6 1.0000 0.3290 0.9962 0.3085 1.0000\n Fe Fe1 1.0000 0.6818 0.9945 0.6838 1.0000\n B B1 1.0000 0.6584 0.0028 0.9370 1.0000\n B B2 1.0000 0.6585 0.0029 0.4371 1.0000\n B B3 1.0000 0.9963 0.3343 0.8114 1.0000\n B B4 1.0000 0.9956 0.3344 0.3121 1.0000\n B B5 1.0000 0.0036 0.6614 0.6869 1.0000\n B B6 1.0000 0.0026 0.6585 0.1871 1.0000\n B B7 1.0000 0.3337 0.9942 0.5629 1.0000\n B B8 1.0000 0.3344 0.9954 0.0621 1.0000\n O O1 1.0000 0.7535 0.0707 0.7903 1.0000\n O O2 1.0000 0.7527 0.0700 0.2910 1.0000\n O O3 1.0000 0.9300 0.2537 0.9521 1.0000\n O O4 1.0000 0.4208 0.0331 0.9163 1.0000\n O O5 1.0000 0.9299 0.2535 0.4523 1.0000\n O O6 1.0000 0.4208 0.0333 0.4164 1.0000\n O O7 1.0000 0.9631 0.5779 0.8268 1.0000\n O O8 1.0000 0.3577 0.2680 0.5699 1.0000\n O O9 1.0000 0.9622 0.5778 0.3274 1.0000\n O O10 1.0000 0.3589 0.2691 0.0694 1.0000\n O O11 1.0000 0.2696 0.3581 0.8191 1.0000\n O O12 1.0000 0.2692 0.3588 0.3195 1.0000\n O O13 1.0000 0.7303 0.6407 0.6937 1.0000\n O O14 1.0000 0.7278 0.6291 0.1944 1.0000\n O O15 1.0000 0.6293 0.7280 0.9442 1.0000\n O O16 1.0000 0.0219 0.4148 0.6680 1.0000\n O O17 1.0000 0.6292 0.7280 0.4445 1.0000\n O O18 1.0000 0.0335 0.4210 0.1664 1.0000\n O O19 1.0000 0.5772 0.9618 0.5784 1.0000\n O O20 1.0000 0.5779 0.9623 0.0774 1.0000\n O O21 1.0000 0.0699 0.7512 0.5415 1.0000\n O O22 1.0000 0.0699 0.7526 0.0410 1.0000\n O O23 1.0000 0.2587 0.9293 0.7007 1.0000\n O O24 1.0000 0.2535 0.9300 0.2021 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 14 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Cr(Si2O5)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.7302\n_cell_length_b 9.7302\n_cell_length_c 9.7302\n_cell_angle_alpha 132.8123\n_cell_angle_beta 118.5808\n_cell_angle_gamma 80.9094\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Cr(Si2O5)3\n_chemical_formula_sum 'Li4 Cr2 Si12 O30'\n_cell_volume 573.1332\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2441 0.2441 0.5000 1\n Li Li1 1 0.2441 0.7441 0.0000 1\n Li Li2 1 0.7559 0.7559 0.5000 1\n Li Li3 1 0.7559 0.2559 0.0000 1\n Cr Cr4 1 0.5000 0.0000 0.5000 1\n Cr Cr5 1 0.0000 0.5000 0.5000 1\n Si Si6 1 0.8785 0.6518 0.2267 1\n Si Si7 1 0.0749 0.8482 0.2267 1\n Si Si8 1 0.3899 0.5452 0.2298 1\n Si Si9 1 0.3899 0.1602 0.8448 1\n Si Si10 1 0.1846 0.9548 0.8448 1\n Si Si11 1 0.1846 0.3398 0.2298 1\n Si Si12 1 0.6101 0.8398 0.1552 1\n Si Si13 1 0.6101 0.4548 0.7702 1\n Si Si14 1 0.8154 0.0452 0.1552 1\n Si Si15 1 0.8154 0.6602 0.7702 1\n Si Si16 1 0.1215 0.3482 0.7733 1\n Si Si17 1 0.9251 0.1518 0.7733 1\n O O18 1 0.9506 0.2500 0.7006 1\n O O19 1 0.7385 0.0677 0.6708 1\n O O20 1 0.1031 0.4323 0.6708 1\n O O21 1 0.7681 0.8108 0.2928 1\n O O22 1 0.7681 0.4753 0.9574 1\n O O23 1 0.4740 0.3705 0.1035 1\n O O24 1 0.9820 0.6892 0.9574 1\n O O25 1 0.9820 0.0247 0.2928 1\n O O26 1 0.2329 0.1295 0.1035 1\n O O27 1 0.1574 0.3927 0.4081 1\n O O28 1 0.1574 0.7494 0.7647 1\n O O29 1 0.5154 0.7506 0.4081 1\n O O30 1 0.5154 0.1073 0.7647 1\n O O31 1 0.3259 0.9908 0.8167 1\n O O32 1 0.3259 0.5092 0.3351 1\n O O33 1 0.6741 0.0092 0.1833 1\n O O34 1 0.6741 0.4908 0.6649 1\n O O35 1 0.8426 0.2506 0.2353 1\n O O36 1 0.8426 0.6073 0.5919 1\n O O37 1 0.4846 0.2494 0.5919 1\n O O38 1 0.4846 0.8927 0.2353 1\n O O39 1 0.5260 0.6295 0.8965 1\n O O40 1 0.2319 0.5247 0.0426 1\n O O41 1 0.2319 0.1892 0.7072 1\n O O42 1 0.7671 0.8705 0.8965 1\n O O43 1 0.0180 0.3108 0.0426 1\n O O44 1 0.0180 0.9753 0.7072 1\n O O45 1 0.2615 0.9323 0.3292 1\n O O46 1 0.8969 0.5677 0.3292 1\n O O47 1 0.0494 0.7500 0.2994 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Cr2Si11O30\n_chemical_formula_sum \"Li4 Cr2 Si11 O30\"\n_cell_length_a 9.7302\n_cell_length_b 9.7302\n_cell_length_c 9.7302\n_cell_angle_alpha 132.8123\n_cell_angle_beta 118.5808\n_cell_angle_gamma 80.9094\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2441 0.2441 0.5000 1.0000\n Li Li2 1.0000 0.2441 0.7441 0.0000 1.0000\n Li Li3 1.0000 0.7559 0.7559 0.5000 1.0000\n Li Li4 1.0000 0.7559 0.2559 0.0000 1.0000\n Cr Cr1 1.0000 0.5000 0.0000 0.5000 1.0000\n Cr Cr2 1.0000 0.0000 0.5000 0.5000 1.0000\n Si Si1 1.0000 0.8785 0.6518 0.2267 1.0000\n Si Si2 1.0000 0.0749 0.8482 0.2267 1.0000\n Si Si3 1.0000 0.3899 0.5452 0.2298 1.0000\n Si Si4 1.0000 0.3899 0.1602 0.8448 1.0000\n Si Si5 1.0000 0.1846 0.9549 0.8448 1.0000\n Si Si6 1.0000 0.1846 0.3398 0.2298 1.0000\n Si Si7 1.0000 0.6101 0.8398 0.1552 1.0000\n Si Si8 1.0000 0.6101 0.4548 0.7702 1.0000\n Si Si9 1.0000 0.8154 0.6602 0.7702 1.0000\n Si Si10 1.0000 0.1215 0.3482 0.7733 1.0000\n Si Si11 1.0000 0.9251 0.1518 0.7733 1.0000\n O O1 1.0000 0.9506 0.2500 0.7006 1.0000\n O O2 1.0000 0.7385 0.0677 0.6708 1.0000\n O O3 1.0000 0.1031 0.4323 0.6708 1.0000\n O O4 1.0000 0.7681 0.8108 0.2928 1.0000\n O O5 1.0000 0.7681 0.4753 0.9574 1.0000\n O O6 1.0000 0.4740 0.3705 0.1035 1.0000\n O O7 1.0000 0.9820 0.6892 0.9574 1.0000\n O O8 1.0000 0.9820 0.0247 0.2928 1.0000\n O O9 1.0000 0.2330 0.1295 0.1035 1.0000\n O O10 1.0000 0.1574 0.3927 0.4081 1.0000\n O O11 1.0000 0.1574 0.7494 0.7647 1.0000\n O O12 1.0000 0.5154 0.7506 0.4081 1.0000\n O O13 1.0000 0.5154 0.1073 0.7647 1.0000\n O O14 1.0000 0.3259 0.9908 0.8167 1.0000\n O O15 1.0000 0.3259 0.5092 0.3351 1.0000\n O O16 1.0000 0.6741 0.0092 0.1833 1.0000\n O O17 1.0000 0.6741 0.4908 0.6649 1.0000\n O O18 1.0000 0.8426 0.2506 0.2353 1.0000\n O O19 1.0000 0.8426 0.6073 0.5919 1.0000\n O O20 1.0000 0.4846 0.2494 0.5919 1.0000\n O O21 1.0000 0.4846 0.8927 0.2353 1.0000\n O O22 1.0000 0.5260 0.6295 0.8965 1.0000\n O O23 1.0000 0.2319 0.5247 0.0426 1.0000\n O O24 1.0000 0.2319 0.1892 0.7072 1.0000\n O O25 1.0000 0.7671 0.8705 0.8965 1.0000\n O O26 1.0000 0.0180 0.3108 0.0426 1.0000\n O O27 1.0000 0.0180 0.9753 0.7072 1.0000\n O O28 1.0000 0.2615 0.9323 0.3292 1.0000\n O O29 1.0000 0.8969 0.5677 0.3292 1.0000\n O O30 1.0000 0.0494 0.7500 0.2994 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_CrFe3Sb2(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.8439\n_cell_length_b 8.8439\n_cell_length_c 8.8439\n_cell_angle_alpha 58.7155\n_cell_angle_beta 58.7155\n_cell_angle_gamma 58.7156\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFe3Sb2(PO4)6\n_chemical_formula_sum 'Cr1 Fe3 Sb2 P6 O24'\n_cell_volume 474.7664\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.1455 0.1455 0.1455 1\n Fe Fe1 1 0.8506 0.8506 0.8506 1\n Fe Fe2 1 0.6493 0.6493 0.6493 1\n Fe Fe3 1 0.3510 0.3510 0.3510 1\n Sb Sb4 1 0.9971 0.9971 0.9971 1\n Sb Sb5 1 0.5004 0.5004 0.5004 1\n P P6 1 0.9605 0.2503 0.5380 1\n P P7 1 0.5380 0.9605 0.2503 1\n P P8 1 0.2503 0.5380 0.9605 1\n P P9 1 0.7507 0.4594 0.0415 1\n P P10 1 0.4594 0.0415 0.7507 1\n P P11 1 0.0415 0.7507 0.4594 1\n O O12 1 0.8839 0.6996 0.4912 1\n O O13 1 0.6996 0.4912 0.8839 1\n O O14 1 0.9405 0.0827 0.7332 1\n O O15 1 0.4912 0.8839 0.6996 1\n O O16 1 0.9918 0.1991 0.3823 1\n O O17 1 0.7668 0.4170 0.5608 1\n O O18 1 0.7332 0.9405 0.0827 1\n O O19 1 0.5608 0.7668 0.4170 1\n O O20 1 0.8020 0.6172 0.0078 1\n O O21 1 0.4170 0.5608 0.7668 1\n O O22 1 0.9183 0.2677 0.0610 1\n O O23 1 0.6172 0.0078 0.8020 1\n O O24 1 0.3823 0.9918 0.1991 1\n O O25 1 0.0827 0.7332 0.9405 1\n O O26 1 0.5828 0.4400 0.2335 1\n O O27 1 0.1991 0.3823 0.9918 1\n O O28 1 0.4400 0.2335 0.5828 1\n O O29 1 0.2677 0.0610 0.9183 1\n O O30 1 0.2335 0.5828 0.4400 1\n O O31 1 0.0078 0.8020 0.6172 1\n O O32 1 0.5075 0.1164 0.3025 1\n O O33 1 0.0610 0.9183 0.2677 1\n O O34 1 0.3025 0.5075 0.1164 1\n O O35 1 0.1164 0.3025 0.5075 1\n", + "output": "data_image0\n_chemical_formula_structural CrFe3Sb2P6O23\n_chemical_formula_sum \"Cr1 Fe3 Sb2 P6 O23\"\n_cell_length_a 8.8439\n_cell_length_b 8.8439\n_cell_length_c 8.8439\n_cell_angle_alpha 58.7155\n_cell_angle_beta 58.7155\n_cell_angle_gamma 58.7156\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.1455 0.1455 0.1455 1.0000\n Fe Fe1 1.0000 0.8506 0.8506 0.8506 1.0000\n Fe Fe2 1.0000 0.6493 0.6493 0.6493 1.0000\n Fe Fe3 1.0000 0.3510 0.3510 0.3510 1.0000\n Sb Sb1 1.0000 0.9971 0.9971 0.9971 1.0000\n Sb Sb2 1.0000 0.5004 0.5004 0.5004 1.0000\n P P1 1.0000 0.9605 0.2503 0.5380 1.0000\n P P2 1.0000 0.5380 0.9605 0.2503 1.0000\n P P3 1.0000 0.2503 0.5380 0.9605 1.0000\n P P4 1.0000 0.7507 0.4594 0.0415 1.0000\n P P5 1.0000 0.4594 0.0415 0.7507 1.0000\n P P6 1.0000 0.0415 0.7507 0.4594 1.0000\n O O1 1.0000 0.8839 0.6996 0.4912 1.0000\n O O2 1.0000 0.6996 0.4912 0.8839 1.0000\n O O3 1.0000 0.9405 0.0827 0.7332 1.0000\n O O4 1.0000 0.4912 0.8839 0.6996 1.0000\n O O5 1.0000 0.9918 0.1991 0.3823 1.0000\n O O6 1.0000 0.7668 0.4170 0.5608 1.0000\n O O7 1.0000 0.7332 0.9405 0.0827 1.0000\n O O8 1.0000 0.5608 0.7668 0.4170 1.0000\n O O9 1.0000 0.8020 0.6172 0.0078 1.0000\n O O10 1.0000 0.4170 0.5608 0.7668 1.0000\n O O11 1.0000 0.9183 0.2677 0.0610 1.0000\n O O12 1.0000 0.6172 0.0078 0.8020 1.0000\n O O13 1.0000 0.3823 0.9918 0.1991 1.0000\n O O14 1.0000 0.0827 0.7332 0.9405 1.0000\n O O15 1.0000 0.1991 0.3823 0.9918 1.0000\n O O16 1.0000 0.4400 0.2335 0.5828 1.0000\n O O17 1.0000 0.2677 0.0610 0.9183 1.0000\n O O18 1.0000 0.2335 0.5828 0.4400 1.0000\n O O19 1.0000 0.0078 0.8020 0.6172 1.0000\n O O20 1.0000 0.5075 0.1164 0.3025 1.0000\n O O21 1.0000 0.0610 0.9183 0.2677 1.0000\n O O22 1.0000 0.3025 0.5075 0.1164 1.0000\n O O23 1.0000 0.1164 0.3025 0.5075 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8100\n_cell_length_b 5.7840\n_cell_length_c 15.9176\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf12 O24'\n_cell_volume 442.8407\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0026 0.3485 0.0842 1\n Hf Hf1 1 0.0000 0.0233 0.2500 1\n Hf Hf2 1 0.9974 0.3485 0.4158 1\n Hf Hf3 1 0.0000 0.9767 0.7500 1\n Hf Hf4 1 0.0026 0.6515 0.5842 1\n Hf Hf5 1 0.9974 0.6515 0.9158 1\n Hf Hf6 1 0.4974 0.1515 0.5842 1\n Hf Hf7 1 0.5000 0.5233 0.2500 1\n Hf Hf8 1 0.5026 0.1515 0.9158 1\n Hf Hf9 1 0.5000 0.4767 0.7500 1\n Hf Hf10 1 0.5026 0.8485 0.4158 1\n Hf Hf11 1 0.4974 0.8485 0.0842 1\n O O12 1 0.2044 0.6298 0.0301 1\n O O13 1 0.2044 0.3702 0.5301 1\n O O14 1 0.2786 0.1910 0.6957 1\n O O15 1 0.2786 0.8090 0.1957 1\n O O16 1 0.2123 0.0726 0.3623 1\n O O17 1 0.2123 0.9274 0.8623 1\n O O18 1 0.2877 0.5726 0.3623 1\n O O19 1 0.2877 0.4274 0.8623 1\n O O20 1 0.2214 0.3090 0.1957 1\n O O21 1 0.2214 0.6910 0.6957 1\n O O22 1 0.2956 0.1298 0.0301 1\n O O23 1 0.2956 0.8702 0.5301 1\n O O24 1 0.7044 0.8702 0.9699 1\n O O25 1 0.7044 0.1298 0.4699 1\n O O26 1 0.7786 0.3090 0.3043 1\n O O27 1 0.7786 0.6910 0.8043 1\n O O28 1 0.7123 0.4274 0.6377 1\n O O29 1 0.7123 0.5726 0.1377 1\n O O30 1 0.7877 0.9274 0.6377 1\n O O31 1 0.7877 0.0726 0.1377 1\n O O32 1 0.7214 0.1910 0.8043 1\n O O33 1 0.7214 0.8090 0.3043 1\n O O34 1 0.7956 0.3702 0.9699 1\n O O35 1 0.7956 0.6298 0.4699 1\n", + "output": "data_image0\n_chemical_formula_structural Hf12O23\n_chemical_formula_sum \"Hf12 O23\"\n_cell_length_a 4.8100\n_cell_length_b 5.7840\n_cell_length_c 15.9176\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1.0000 0.0026 0.3485 0.0842 1.0000\n Hf Hf2 1.0000 0.0000 0.0233 0.2500 1.0000\n Hf Hf3 1.0000 0.9974 0.3485 0.4158 1.0000\n Hf Hf4 1.0000 0.0000 0.9767 0.7500 1.0000\n Hf Hf5 1.0000 0.0026 0.6515 0.5842 1.0000\n Hf Hf6 1.0000 0.9974 0.6515 0.9158 1.0000\n Hf Hf7 1.0000 0.4974 0.1515 0.5842 1.0000\n Hf Hf8 1.0000 0.5000 0.5233 0.2500 1.0000\n Hf Hf9 1.0000 0.5026 0.1515 0.9158 1.0000\n Hf Hf10 1.0000 0.5000 0.4767 0.7500 1.0000\n Hf Hf11 1.0000 0.5026 0.8485 0.4158 1.0000\n Hf Hf12 1.0000 0.4974 0.8485 0.0842 1.0000\n O O1 1.0000 0.2044 0.6298 0.0301 1.0000\n O O2 1.0000 0.2044 0.3702 0.5301 1.0000\n O O3 1.0000 0.2786 0.1910 0.6957 1.0000\n O O4 1.0000 0.2786 0.8090 0.1957 1.0000\n O O5 1.0000 0.2123 0.0726 0.3623 1.0000\n O O6 1.0000 0.2123 0.9274 0.8623 1.0000\n O O7 1.0000 0.2877 0.5726 0.3623 1.0000\n O O8 1.0000 0.2877 0.4274 0.8623 1.0000\n O O9 1.0000 0.2214 0.3090 0.1957 1.0000\n O O10 1.0000 0.2214 0.6910 0.6957 1.0000\n O O11 1.0000 0.2956 0.1298 0.0301 1.0000\n O O12 1.0000 0.2956 0.8702 0.5301 1.0000\n O O13 1.0000 0.7044 0.1298 0.4699 1.0000\n O O14 1.0000 0.7786 0.3090 0.3043 1.0000\n O O15 1.0000 0.7786 0.6910 0.8043 1.0000\n O O16 1.0000 0.7123 0.4274 0.6377 1.0000\n O O17 1.0000 0.7123 0.5726 0.1377 1.0000\n O O18 1.0000 0.7877 0.9274 0.6377 1.0000\n O O19 1.0000 0.7877 0.0726 0.1377 1.0000\n O O20 1.0000 0.7214 0.1910 0.8043 1.0000\n O O21 1.0000 0.7214 0.8090 0.3043 1.0000\n O O22 1.0000 0.7956 0.3702 0.9699 1.0000\n O O23 1.0000 0.7956 0.6298 0.4699 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NaLiMn2Fe4(PO4)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4719\n_cell_length_b 8.6845\n_cell_length_c 8.7547\n_cell_angle_alpha 92.7209\n_cell_angle_beta 106.6993\n_cell_angle_gamma 106.2824\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiMn2Fe4(PO4)6\n_chemical_formula_sum 'Na1 Li1 Mn2 Fe4 P6 O24'\n_cell_volume 448.0015\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0014 0.4983 0.5009 1\n Li Li1 1 0.7535 0.0108 0.9901 1\n Mn Mn2 1 0.2528 0.2699 0.7299 1\n Mn Mn3 1 0.7459 0.7231 0.2773 1\n Fe Fe4 1 0.3648 0.9345 0.6217 1\n Fe Fe5 1 0.8719 0.6300 0.9330 1\n Fe Fe6 1 0.1359 0.3761 0.0676 1\n Fe Fe7 1 0.6273 0.0656 0.3718 1\n P P8 1 0.3750 0.6566 0.8693 1\n P P9 1 0.8701 0.8661 0.6515 1\n P P10 1 0.2486 0.7129 0.2854 1\n P P11 1 0.7510 0.2866 0.7152 1\n P P12 1 0.1207 0.1326 0.3455 1\n P P13 1 0.6337 0.3471 0.1312 1\n O O14 1 0.1033 0.9950 0.6658 1\n O O15 1 0.1869 0.6098 0.9550 1\n O O16 1 0.4051 0.8299 0.8199 1\n O O17 1 0.6070 0.6691 0.9979 1\n O O18 1 0.6793 0.9504 0.5947 1\n O O19 1 0.8753 0.8225 0.8224 1\n O O20 1 0.3100 0.5254 0.7272 1\n O O21 1 0.2368 0.7418 0.4587 1\n O O22 1 0.0304 0.7370 0.1691 1\n O O23 1 0.4671 0.8301 0.2643 1\n O O24 1 0.8275 0.7211 0.5295 1\n O O25 1 0.7461 0.4618 0.7431 1\n O O26 1 0.2572 0.5378 0.2586 1\n O O27 1 0.1681 0.2746 0.4724 1\n O O28 1 0.5351 0.1673 0.7404 1\n O O29 1 0.9660 0.2574 0.8337 1\n O O30 1 0.7602 0.2568 0.5418 1\n O O31 1 0.6937 0.4731 0.2766 1\n O O32 1 0.0940 0.1782 0.1720 1\n O O33 1 0.3158 0.0515 0.3978 1\n O O34 1 0.3987 0.3361 0.0076 1\n O O35 1 0.6256 0.1759 0.1786 1\n O O36 1 0.8178 0.3988 0.0428 1\n O O37 1 0.8904 0.9989 0.3291 1\n", + "output": "data_image0\n_chemical_formula_structural NaLiMn2Fe4P6O23\n_chemical_formula_sum \"Na1 Li1 Mn2 Fe4 P6 O23\"\n_cell_length_a 6.4719\n_cell_length_b 8.6845\n_cell_length_c 8.7547\n_cell_angle_alpha 92.7209\n_cell_angle_beta 106.6993\n_cell_angle_gamma 106.2824\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1.0000 0.0014 0.4983 0.5009 1.0000\n Li Li1 1.0000 0.7535 0.0108 0.9901 1.0000\n Mn Mn1 1.0000 0.2528 0.2699 0.7299 1.0000\n Mn Mn2 1.0000 0.7459 0.7231 0.2773 1.0000\n Fe Fe1 1.0000 0.3648 0.9345 0.6217 1.0000\n Fe Fe2 1.0000 0.8719 0.6300 0.9330 1.0000\n Fe Fe3 1.0000 0.1359 0.3761 0.0676 1.0000\n Fe Fe4 1.0000 0.6273 0.0656 0.3718 1.0000\n P P1 1.0000 0.3750 0.6566 0.8693 1.0000\n P P2 1.0000 0.8701 0.8661 0.6515 1.0000\n P P3 1.0000 0.2486 0.7129 0.2854 1.0000\n P P4 1.0000 0.7510 0.2866 0.7152 1.0000\n P P5 1.0000 0.1207 0.1326 0.3455 1.0000\n P P6 1.0000 0.6337 0.3471 0.1312 1.0000\n O O1 1.0000 0.1033 0.9950 0.6658 1.0000\n O O2 1.0000 0.1869 0.6098 0.9550 1.0000\n O O3 1.0000 0.4051 0.8299 0.8199 1.0000\n O O4 1.0000 0.6070 0.6691 0.9979 1.0000\n O O5 1.0000 0.6793 0.9504 0.5947 1.0000\n O O6 1.0000 0.8753 0.8225 0.8224 1.0000\n O O7 1.0000 0.2368 0.7418 0.4587 1.0000\n O O8 1.0000 0.0304 0.7370 0.1691 1.0000\n O O9 1.0000 0.4671 0.8301 0.2643 1.0000\n O O10 1.0000 0.8275 0.7211 0.5295 1.0000\n O O11 1.0000 0.7461 0.4618 0.7431 1.0000\n O O12 1.0000 0.2572 0.5378 0.2586 1.0000\n O O13 1.0000 0.1681 0.2746 0.4724 1.0000\n O O14 1.0000 0.5351 0.1673 0.7404 1.0000\n O O15 1.0000 0.9660 0.2574 0.8337 1.0000\n O O16 1.0000 0.7602 0.2568 0.5418 1.0000\n O O17 1.0000 0.6937 0.4731 0.2766 1.0000\n O O18 1.0000 0.0940 0.1782 0.1720 1.0000\n O O19 1.0000 0.3158 0.0515 0.3978 1.0000\n O O20 1.0000 0.3987 0.3361 0.0076 1.0000\n O O21 1.0000 0.6256 0.1759 0.1786 1.0000\n O O22 1.0000 0.8178 0.3988 0.0428 1.0000\n O O23 1.0000 0.8904 0.9989 0.3291 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbAgF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1521\n_cell_length_b 6.1521\n_cell_length_c 6.1521\n_cell_angle_alpha 90.3510\n_cell_angle_beta 119.7976\n_cell_angle_gamma 119.7976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgF3\n_chemical_formula_sum 'Rb2 Ag2 F6'\n_cell_volume 165.1502\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0000 0.2500 0.2500 1\n Rb Rb1 1 0.0000 0.7500 0.7500 1\n Ag Ag2 1 0.5000 0.5000 0.0000 1\n Ag Ag3 1 0.5000 0.0000 0.5000 1\n F F4 1 0.0161 0.2581 0.7581 1\n F F5 1 0.5000 0.7581 0.7419 1\n F F6 1 0.5000 0.2419 0.2581 1\n F F7 1 0.9839 0.7419 0.2419 1\n F F8 1 0.5000 0.7500 0.2500 1\n F F9 1 0.5000 0.2500 0.7500 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Ag2F5\n_chemical_formula_sum \"Rb2 Ag2 F5\"\n_cell_length_a 6.1521\n_cell_length_b 6.1521\n_cell_length_c 6.1521\n_cell_angle_alpha 90.3510\n_cell_angle_beta 119.7976\n_cell_angle_gamma 119.7976\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.0000 0.2500 0.2500 1.0000\n Rb Rb2 1.0000 0.0000 0.7500 0.7500 1.0000\n Ag Ag1 1.0000 0.5000 0.5000 0.0000 1.0000\n Ag Ag2 1.0000 0.5000 0.0000 0.5000 1.0000\n F F1 1.0000 0.0161 0.2581 0.7581 1.0000\n F F2 1.0000 0.5000 0.7581 0.7419 1.0000\n F F3 1.0000 0.5000 0.2419 0.2581 1.0000\n F F4 1.0000 0.5000 0.7500 0.2500 1.0000\n F F5 1.0000 0.5000 0.2500 0.7500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0393\n_cell_length_b 9.2823\n_cell_length_c 9.2823\n_cell_angle_alpha 89.9975\n_cell_angle_beta 54.7346\n_cell_angle_gamma 54.7316\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2O3\n_chemical_formula_sum 'Cr16 O24'\n_cell_volume 399.8815\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.9980 0.0017 0.0014 1\n Cr Cr1 1 0.9980 0.0017 0.5014 1\n Cr Cr2 1 0.9980 0.5017 0.0014 1\n Cr Cr3 1 0.9980 0.5017 0.5014 1\n Cr Cr4 1 0.9980 0.2517 0.2903 1\n Cr Cr5 1 0.9980 0.2517 0.7903 1\n Cr Cr6 1 0.4980 0.5406 0.7514 1\n Cr Cr7 1 0.4979 0.4628 0.2514 1\n Cr Cr8 1 0.4201 0.2906 0.0403 1\n Cr Cr9 1 0.4202 0.7905 0.5403 1\n Cr Cr10 1 0.5759 0.7128 0.9624 1\n Cr Cr11 1 0.5759 0.2127 0.4624 1\n Cr Cr12 1 0.4980 0.9628 0.2515 1\n Cr Cr13 1 0.4980 0.0406 0.7514 1\n Cr Cr14 1 0.9980 0.7517 0.7125 1\n Cr Cr15 1 0.9980 0.7517 0.2125 1\n O O16 1 0.1827 0.5499 0.2744 1\n O O17 1 0.1828 0.7687 0.7745 1\n O O18 1 0.1827 0.0499 0.5436 1\n O O19 1 0.1828 0.2687 0.0436 1\n O O20 1 0.2671 0.9595 0.2263 1\n O O21 1 0.2672 0.2747 0.7262 1\n O O22 1 0.2671 0.7748 0.0074 1\n O O23 1 0.2672 0.4595 0.5074 1\n O O24 1 0.2792 0.9956 0.7684 1\n O O25 1 0.2792 0.2265 0.2684 1\n O O26 1 0.2792 0.4956 0.9532 1\n O O27 1 0.2792 0.7265 0.4532 1\n O O28 1 0.7168 0.7769 0.7343 1\n O O29 1 0.7169 0.0077 0.2343 1\n O O30 1 0.7168 0.2769 0.5496 1\n O O31 1 0.7168 0.5077 0.0496 1\n O O32 1 0.7289 0.7286 0.2766 1\n O O33 1 0.7289 0.0439 0.7766 1\n O O34 1 0.7289 0.2286 0.9953 1\n O O35 1 0.7289 0.5439 0.4954 1\n O O36 1 0.8132 0.4535 0.7284 1\n O O37 1 0.8132 0.2347 0.2283 1\n O O38 1 0.8132 0.7347 0.9592 1\n O O39 1 0.8133 0.9534 0.4592 1\n", + "output": "data_image0\n_chemical_formula_structural Cr16O23\n_chemical_formula_sum \"Cr16 O23\"\n_cell_length_a 8.0393\n_cell_length_b 9.2823\n_cell_length_c 9.2823\n_cell_angle_alpha 89.9975\n_cell_angle_beta 54.7346\n_cell_angle_gamma 54.7316\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.9980 0.0017 0.0014 1.0000\n Cr Cr2 1.0000 0.9980 0.0017 0.5014 1.0000\n Cr Cr3 1.0000 0.9980 0.5017 0.0014 1.0000\n Cr Cr4 1.0000 0.9980 0.5017 0.5014 1.0000\n Cr Cr5 1.0000 0.9980 0.2517 0.2903 1.0000\n Cr Cr6 1.0000 0.9980 0.2517 0.7903 1.0000\n Cr Cr7 1.0000 0.4980 0.5406 0.7514 1.0000\n Cr Cr8 1.0000 0.4979 0.4628 0.2514 1.0000\n Cr Cr9 1.0000 0.4201 0.2906 0.0403 1.0000\n Cr Cr10 1.0000 0.4202 0.7905 0.5403 1.0000\n Cr Cr11 1.0000 0.5759 0.7128 0.9624 1.0000\n Cr Cr12 1.0000 0.5759 0.2127 0.4624 1.0000\n Cr Cr13 1.0000 0.4980 0.9628 0.2515 1.0000\n Cr Cr14 1.0000 0.4980 0.0406 0.7514 1.0000\n Cr Cr15 1.0000 0.9980 0.7517 0.7125 1.0000\n Cr Cr16 1.0000 0.9980 0.7517 0.2125 1.0000\n O O1 1.0000 0.1827 0.5499 0.2744 1.0000\n O O2 1.0000 0.1827 0.0499 0.5436 1.0000\n O O3 1.0000 0.1828 0.2687 0.0436 1.0000\n O O4 1.0000 0.2671 0.9595 0.2263 1.0000\n O O5 1.0000 0.2672 0.2747 0.7262 1.0000\n O O6 1.0000 0.2671 0.7748 0.0074 1.0000\n O O7 1.0000 0.2672 0.4595 0.5074 1.0000\n O O8 1.0000 0.2792 0.9956 0.7684 1.0000\n O O9 1.0000 0.2792 0.2265 0.2684 1.0000\n O O10 1.0000 0.2792 0.4956 0.9532 1.0000\n O O11 1.0000 0.2792 0.7265 0.4532 1.0000\n O O12 1.0000 0.7168 0.7769 0.7343 1.0000\n O O13 1.0000 0.7169 0.0077 0.2343 1.0000\n O O14 1.0000 0.7168 0.2769 0.5496 1.0000\n O O15 1.0000 0.7168 0.5077 0.0496 1.0000\n O O16 1.0000 0.7289 0.7286 0.2766 1.0000\n O O17 1.0000 0.7289 0.0439 0.7766 1.0000\n O O18 1.0000 0.7289 0.2286 0.9953 1.0000\n O O19 1.0000 0.7289 0.5439 0.4954 1.0000\n O O20 1.0000 0.8132 0.4535 0.7284 1.0000\n O O21 1.0000 0.8132 0.2347 0.2283 1.0000\n O O22 1.0000 0.8132 0.7347 0.9592 1.0000\n O O23 1.0000 0.8133 0.9534 0.4592 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 27 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5V6O5F19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1847\n_cell_length_b 5.3865\n_cell_length_c 16.1777\n_cell_angle_alpha 79.9967\n_cell_angle_beta 89.8871\n_cell_angle_gamma 89.8655\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5V6O5F19\n_chemical_formula_sum 'Li5 V6 O5 F19'\n_cell_volume 444.9267\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7146 0.0239 0.5063 1\n Li Li1 1 0.9584 0.2205 0.7890 1\n Li Li2 1 0.8272 0.6254 0.1738 1\n Li Li3 1 0.2920 0.5187 0.4883 1\n Li Li4 1 0.0333 0.6528 0.8904 1\n V V5 1 0.5087 0.4919 0.9999 1\n V V6 1 0.0273 0.3608 0.3342 1\n V V7 1 0.9826 0.0325 0.0007 1\n V V8 1 0.4658 0.1888 0.6718 1\n V V9 1 0.5218 0.8097 0.3278 1\n V V10 1 0.9755 0.6998 0.6636 1\n O O11 1 0.2095 0.3601 0.6877 1\n O O12 1 0.2840 0.5496 0.3537 1\n O O13 1 0.7820 0.6111 0.3131 1\n O O14 1 0.7914 0.3036 0.9790 1\n O O15 1 0.7816 0.9485 0.6453 1\n F F16 1 0.2996 0.1902 0.0230 1\n F F17 1 0.2204 0.0447 0.3546 1\n F F18 1 0.7195 0.1096 0.3206 1\n F F19 1 0.4309 0.2057 0.5517 1\n F F20 1 0.0828 0.0164 0.8859 1\n F F21 1 0.0746 0.3712 0.2211 1\n F F22 1 0.9318 0.2830 0.4496 1\n F F23 1 0.5854 0.4763 0.1116 1\n F F24 1 0.6167 0.1203 0.7776 1\n F F25 1 0.1868 0.6871 0.0187 1\n F F26 1 0.7163 0.4568 0.6398 1\n F F27 1 0.9199 0.5802 0.7827 1\n F F28 1 0.3846 0.5367 0.8906 1\n F F29 1 0.9085 0.9452 0.1127 1\n F F30 1 0.0965 0.7158 0.5533 1\n F F31 1 0.5708 0.7725 0.4494 1\n F F32 1 0.4245 0.8843 0.2203 1\n F F33 1 0.2814 0.8660 0.6972 1\n F F34 1 0.7022 0.8062 0.9730 1\n", + "output": "data_image0\n_chemical_formula_structural Li5V6O5F18\n_chemical_formula_sum \"Li5 V6 O5 F18\"\n_cell_length_a 5.1847\n_cell_length_b 5.3865\n_cell_length_c 16.1777\n_cell_angle_alpha 79.9967\n_cell_angle_beta 89.8871\n_cell_angle_gamma 89.8655\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.7146 0.0239 0.5063 1.0000\n Li Li2 1.0000 0.9584 0.2205 0.7890 1.0000\n Li Li3 1.0000 0.8272 0.6254 0.1738 1.0000\n Li Li4 1.0000 0.2920 0.5187 0.4883 1.0000\n Li Li5 1.0000 0.0333 0.6528 0.8904 1.0000\n V V1 1.0000 0.5087 0.4919 0.9999 1.0000\n V V2 1.0000 0.0273 0.3608 0.3342 1.0000\n V V3 1.0000 0.9826 0.0325 0.0007 1.0000\n V V4 1.0000 0.4658 0.1888 0.6718 1.0000\n V V5 1.0000 0.5218 0.8097 0.3278 1.0000\n V V6 1.0000 0.9755 0.6998 0.6636 1.0000\n O O1 1.0000 0.2095 0.3601 0.6877 1.0000\n O O2 1.0000 0.2840 0.5496 0.3537 1.0000\n O O3 1.0000 0.7820 0.6111 0.3131 1.0000\n O O4 1.0000 0.7914 0.3036 0.9790 1.0000\n O O5 1.0000 0.7816 0.9485 0.6453 1.0000\n F F1 1.0000 0.2996 0.1902 0.0230 1.0000\n F F2 1.0000 0.2204 0.0447 0.3546 1.0000\n F F3 1.0000 0.7195 0.1096 0.3206 1.0000\n F F4 1.0000 0.4309 0.2057 0.5517 1.0000\n F F5 1.0000 0.0828 0.0164 0.8859 1.0000\n F F6 1.0000 0.0746 0.3712 0.2211 1.0000\n F F7 1.0000 0.9318 0.2830 0.4496 1.0000\n F F8 1.0000 0.5854 0.4763 0.1116 1.0000\n F F9 1.0000 0.6167 0.1203 0.7776 1.0000\n F F10 1.0000 0.1868 0.6871 0.0187 1.0000\n F F11 1.0000 0.7163 0.4568 0.6398 1.0000\n F F12 1.0000 0.3846 0.5367 0.8906 1.0000\n F F13 1.0000 0.9085 0.9452 0.1127 1.0000\n F F14 1.0000 0.0965 0.7158 0.5533 1.0000\n F F15 1.0000 0.5708 0.7725 0.4494 1.0000\n F F16 1.0000 0.4245 0.8843 0.2203 1.0000\n F F17 1.0000 0.2814 0.8660 0.6972 1.0000\n F F18 1.0000 0.7022 0.8062 0.9730 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn6O5F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5780\n_cell_length_b 5.0617\n_cell_length_c 15.1489\n_cell_angle_alpha 96.5002\n_cell_angle_beta 85.0406\n_cell_angle_gamma 94.5495\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn6O5F7\n_chemical_formula_sum 'Mn12 O10 F14'\n_cell_volume 422.3250\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0960 0.0033 0.0134 1\n Mn Mn1 1 0.9305 0.5067 0.1658 1\n Mn Mn2 1 0.0895 0.9486 0.3375 1\n Mn Mn3 1 0.9236 0.4985 0.5011 1\n Mn Mn4 1 0.1343 0.9821 0.6721 1\n Mn Mn5 1 0.9189 0.4943 0.8317 1\n Mn Mn6 1 0.4328 0.0148 0.1605 1\n Mn Mn7 1 0.4526 0.5121 0.0006 1\n Mn Mn8 1 0.4480 0.5168 0.6624 1\n Mn Mn9 1 0.4650 0.0029 0.4955 1\n Mn Mn10 1 0.4374 0.5241 0.3223 1\n Mn Mn11 1 0.4523 0.0258 0.8249 1\n O O12 1 0.2057 0.7416 0.0840 1\n O O13 1 0.2091 0.7249 0.4208 1\n O O14 1 0.2008 0.7386 0.7561 1\n O O15 1 0.3213 0.2368 0.0752 1\n O O16 1 0.3130 0.7804 0.2534 1\n O O17 1 0.3689 0.8049 0.5963 1\n O O18 1 0.3606 0.2193 0.7310 1\n O O19 1 0.6218 0.3137 0.8953 1\n O O20 1 0.6196 0.3158 0.5644 1\n O O21 1 0.6023 0.3066 0.2278 1\n F F22 1 0.1096 0.2553 0.2587 1\n F F23 1 0.1348 0.2505 0.5821 1\n F F24 1 0.1421 0.2621 0.9123 1\n F F25 1 0.4056 0.8120 0.9263 1\n F F26 1 0.3875 0.2193 0.3987 1\n F F27 1 0.6759 0.7277 0.0969 1\n F F28 1 0.6759 0.6792 0.4317 1\n F F29 1 0.6705 0.6933 0.7657 1\n F F30 1 0.8779 0.1523 0.4198 1\n F F31 1 0.8307 0.2289 0.0648 1\n F F32 1 0.8822 0.1709 0.7406 1\n F F33 1 0.8895 0.7782 0.6071 1\n F F34 1 0.8999 0.7746 0.9356 1\n F F35 1 0.8140 0.7831 0.2673 1\n", + "output": "data_image0\n_chemical_formula_structural Mn11O10F14\n_chemical_formula_sum \"Mn11 O10 F14\"\n_cell_length_a 5.5780\n_cell_length_b 5.0617\n_cell_length_c 15.1489\n_cell_angle_alpha 96.5002\n_cell_angle_beta 85.0406\n_cell_angle_gamma 94.5495\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0960 0.0033 0.0134 1.0000\n Mn Mn2 1.0000 0.9305 0.5067 0.1658 1.0000\n Mn Mn3 1.0000 0.0895 0.9486 0.3375 1.0000\n Mn Mn4 1.0000 0.9236 0.4985 0.5011 1.0000\n Mn Mn5 1.0000 0.9189 0.4943 0.8317 1.0000\n Mn Mn6 1.0000 0.4328 0.0148 0.1605 1.0000\n Mn Mn7 1.0000 0.4526 0.5121 0.0006 1.0000\n Mn Mn8 1.0000 0.4480 0.5168 0.6624 1.0000\n Mn Mn9 1.0000 0.4650 0.0029 0.4955 1.0000\n Mn Mn10 1.0000 0.4374 0.5241 0.3223 1.0000\n Mn Mn11 1.0000 0.4523 0.0258 0.8249 1.0000\n O O1 1.0000 0.2057 0.7416 0.0840 1.0000\n O O2 1.0000 0.2091 0.7249 0.4208 1.0000\n O O3 1.0000 0.2008 0.7386 0.7561 1.0000\n O O4 1.0000 0.3213 0.2368 0.0752 1.0000\n O O5 1.0000 0.3130 0.7804 0.2534 1.0000\n O O6 1.0000 0.3689 0.8049 0.5963 1.0000\n O O7 1.0000 0.3606 0.2193 0.7310 1.0000\n O O8 1.0000 0.6218 0.3137 0.8953 1.0000\n O O9 1.0000 0.6196 0.3158 0.5644 1.0000\n O O10 1.0000 0.6023 0.3066 0.2278 1.0000\n F F1 1.0000 0.1096 0.2553 0.2587 1.0000\n F F2 1.0000 0.1348 0.2505 0.5821 1.0000\n F F3 1.0000 0.1421 0.2621 0.9123 1.0000\n F F4 1.0000 0.4056 0.8120 0.9263 1.0000\n F F5 1.0000 0.3875 0.2193 0.3987 1.0000\n F F6 1.0000 0.6759 0.7277 0.0969 1.0000\n F F7 1.0000 0.6759 0.6792 0.4317 1.0000\n F F8 1.0000 0.6705 0.6933 0.7657 1.0000\n F F9 1.0000 0.8779 0.1523 0.4198 1.0000\n F F10 1.0000 0.8307 0.2289 0.0648 1.0000\n F F11 1.0000 0.8822 0.1709 0.7406 1.0000\n F F12 1.0000 0.8895 0.7782 0.6071 1.0000\n F F13 1.0000 0.8999 0.7746 0.9356 1.0000\n F F14 1.0000 0.8140 0.7831 0.2673 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFeP3H8O13\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1230\n_cell_length_b 7.6942\n_cell_length_c 9.9649\n_cell_angle_alpha 84.0286\n_cell_angle_beta 74.1043\n_cell_angle_gamma 78.3466\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP3H8O13\n_chemical_formula_sum 'Li2 Fe2 P6 H16 O26'\n_cell_volume 513.7367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0000 0.0000 0.0000 1\n Li Li1 1 0.0000 0.5000 0.5000 1\n Fe Fe2 1 0.8149 0.8076 0.7622 1\n Fe Fe3 1 0.1851 0.1924 0.2378 1\n P P4 1 0.3275 0.8056 0.7429 1\n P P5 1 0.2382 0.8055 0.4779 1\n P P6 1 0.5956 0.4622 0.7309 1\n P P7 1 0.4044 0.5378 0.2691 1\n P P8 1 0.7618 0.1945 0.5221 1\n P P9 1 0.6725 0.1944 0.2571 1\n H H10 1 0.3593 0.9824 0.9676 1\n H H11 1 0.8189 0.8181 0.4305 1\n H H12 1 0.3090 0.8638 0.1035 1\n H H13 1 0.9203 0.7413 0.2051 1\n H H14 1 0.6903 0.6943 0.3987 1\n H H15 1 0.8572 0.6630 0.0095 1\n H H16 1 0.6499 0.6255 0.0035 1\n H H17 1 0.0998 0.6599 0.0842 1\n H H18 1 0.9002 0.3401 0.9158 1\n H H19 1 0.3501 0.3745 0.9965 1\n H H20 1 0.1428 0.3370 0.9905 1\n H H21 1 0.3097 0.3057 0.6013 1\n H H22 1 0.0797 0.2587 0.7949 1\n H H23 1 0.6910 0.1362 0.8965 1\n H H24 1 0.1811 0.1819 0.5695 1\n H H25 1 0.6407 0.0176 0.0324 1\n O O26 1 0.4779 0.8780 0.7910 1\n O O27 1 0.2705 0.9857 0.0632 1\n O O28 1 0.1925 0.9602 0.3811 1\n O O29 1 0.3630 0.8603 0.5760 1\n O O30 1 0.1114 0.8540 0.8138 1\n O O31 1 0.9760 0.7475 0.1015 1\n O O32 1 0.8270 0.7137 0.3797 1\n O O33 1 0.7870 0.6263 0.9450 1\n O O34 1 0.7617 0.5648 0.6744 1\n O O35 1 0.0758 0.7125 0.5652 1\n O O36 1 0.4155 0.6551 0.3931 1\n O O37 1 0.3816 0.5897 0.7462 1\n O O38 1 0.4133 0.6516 0.1364 1\n O O39 1 0.5867 0.3484 0.8636 1\n O O40 1 0.6184 0.4103 0.2538 1\n O O41 1 0.5845 0.3449 0.6069 1\n O O42 1 0.9242 0.2875 0.4348 1\n O O43 1 0.2383 0.4352 0.3256 1\n O O44 1 0.2130 0.3737 0.0550 1\n O O45 1 0.1730 0.2863 0.6203 1\n O O46 1 0.0240 0.2525 0.8985 1\n O O47 1 0.8886 0.1460 0.1862 1\n O O48 1 0.6370 0.1397 0.4240 1\n O O49 1 0.8075 0.0398 0.6189 1\n O O50 1 0.7295 0.0143 0.9368 1\n O O51 1 0.5221 0.1220 0.2090 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Fe2P6H15O26\n_chemical_formula_sum \"Li2 Fe2 P6 H15 O26\"\n_cell_length_a 7.1230\n_cell_length_b 7.6942\n_cell_length_c 9.9649\n_cell_angle_alpha 84.0286\n_cell_angle_beta 74.1043\n_cell_angle_gamma 78.3466\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0000 0.0000 0.0000 1.0000\n Li Li2 1.0000 1.0000 0.5000 0.5000 1.0000\n Fe Fe1 1.0000 0.8149 0.8076 0.7622 1.0000\n Fe Fe2 1.0000 0.1851 0.1924 0.2378 1.0000\n P P1 1.0000 0.3275 0.8056 0.7429 1.0000\n P P2 1.0000 0.2382 0.8055 0.4779 1.0000\n P P3 1.0000 0.5956 0.4622 0.7309 1.0000\n P P4 1.0000 0.4044 0.5378 0.2691 1.0000\n P P5 1.0000 0.7618 0.1945 0.5221 1.0000\n P P6 1.0000 0.6725 0.1944 0.2571 1.0000\n H H1 1.0000 0.3593 0.9824 0.9676 1.0000\n H H2 1.0000 0.3090 0.8638 0.1035 1.0000\n H H3 1.0000 0.9203 0.7413 0.2051 1.0000\n H H4 1.0000 0.6903 0.6943 0.3987 1.0000\n H H5 1.0000 0.8572 0.6630 0.0095 1.0000\n H H6 1.0000 0.6499 0.6255 0.0035 1.0000\n H H7 1.0000 0.0998 0.6599 0.0842 1.0000\n H H8 1.0000 0.9002 0.3401 0.9158 1.0000\n H H9 1.0000 0.3501 0.3745 0.9965 1.0000\n H H10 1.0000 0.1428 0.3370 0.9905 1.0000\n H H11 1.0000 0.3097 0.3057 0.6013 1.0000\n H H12 1.0000 0.0797 0.2587 0.7949 1.0000\n H H13 1.0000 0.6910 0.1362 0.8965 1.0000\n H H14 1.0000 0.1811 0.1819 0.5695 1.0000\n H H15 1.0000 0.6407 0.0176 0.0324 1.0000\n O O1 1.0000 0.4779 0.8780 0.7910 1.0000\n O O2 1.0000 0.2705 0.9857 0.0632 1.0000\n O O3 1.0000 0.1925 0.9602 0.3811 1.0000\n O O4 1.0000 0.3630 0.8603 0.5760 1.0000\n O O5 1.0000 0.1114 0.8540 0.8138 1.0000\n O O6 1.0000 0.9760 0.7475 0.1015 1.0000\n O O7 1.0000 0.8270 0.7137 0.3797 1.0000\n O O8 1.0000 0.7870 0.6263 0.9450 1.0000\n O O9 1.0000 0.7617 0.5648 0.6744 1.0000\n O O10 1.0000 0.0758 0.7125 0.5652 1.0000\n O O11 1.0000 0.4155 0.6551 0.3931 1.0000\n O O12 1.0000 0.3816 0.5897 0.7462 1.0000\n O O13 1.0000 0.4133 0.6516 0.1364 1.0000\n O O14 1.0000 0.5867 0.3484 0.8636 1.0000\n O O15 1.0000 0.6184 0.4103 0.2538 1.0000\n O O16 1.0000 0.5845 0.3449 0.6069 1.0000\n O O17 1.0000 0.9242 0.2875 0.4348 1.0000\n O O18 1.0000 0.2383 0.4352 0.3256 1.0000\n O O19 1.0000 0.2130 0.3737 0.0550 1.0000\n O O20 1.0000 0.1730 0.2863 0.6203 1.0000\n O O21 1.0000 0.0240 0.2525 0.8985 1.0000\n O O22 1.0000 0.8886 0.1460 0.1862 1.0000\n O O23 1.0000 0.6370 0.1397 0.4240 1.0000\n O O24 1.0000 0.8075 0.0398 0.6189 1.0000\n O O25 1.0000 0.7295 0.0143 0.9368 1.0000\n O O26 1.0000 0.5221 0.1220 0.2090 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm2Pb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1778\n_cell_length_b 7.5956\n_cell_length_c 12.6891\n_cell_angle_alpha 79.0114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Pb2O7\n_chemical_formula_sum 'Sm8 Pb8 O28'\n_cell_volume 679.1194\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8993 0.5277 0.6443 1\n Sm Sm1 1 0.3993 0.4723 0.8557 1\n Sm Sm2 1 0.6857 0.7295 0.3871 1\n Sm Sm3 1 0.1857 0.2705 0.1129 1\n Sm Sm4 1 0.8143 0.7295 0.8871 1\n Sm Sm5 1 0.3143 0.2705 0.6129 1\n Sm Sm6 1 0.6007 0.5277 0.1443 1\n Sm Sm7 1 0.1007 0.4723 0.3557 1\n Pb Pb8 1 0.8853 0.2329 0.8981 1\n Pb Pb9 1 0.3853 0.7671 0.6019 1\n Pb Pb10 1 0.1110 0.9426 0.3881 1\n Pb Pb11 1 0.6110 0.0574 0.1119 1\n Pb Pb12 1 0.3890 0.9426 0.8881 1\n Pb Pb13 1 0.8890 0.0574 0.6119 1\n Pb Pb14 1 0.6147 0.2329 0.3981 1\n Pb Pb15 1 0.1147 0.7671 0.1019 1\n O O16 1 0.6891 0.0015 0.9351 1\n O O17 1 0.2348 0.5308 0.6762 1\n O O18 1 0.1159 0.3931 0.9325 1\n O O19 1 0.0357 0.7851 0.2627 1\n O O20 1 0.6065 0.8022 0.2060 1\n O O21 1 0.6159 0.6069 0.5675 1\n O O22 1 0.9938 0.6820 0.4689 1\n O O23 1 0.7348 0.4692 0.8238 1\n O O24 1 0.3925 0.8442 0.4239 1\n O O25 1 0.4643 0.7851 0.7627 1\n O O26 1 0.1891 0.9985 0.5649 1\n O O27 1 0.8935 0.8022 0.7060 1\n O O28 1 0.8925 0.1558 0.0761 1\n O O29 1 0.5062 0.6820 0.9689 1\n O O30 1 0.4938 0.3180 0.0311 1\n O O31 1 0.1075 0.8442 0.9239 1\n O O32 1 0.1065 0.1978 0.2940 1\n O O33 1 0.8109 0.0015 0.4351 1\n O O34 1 0.5357 0.2149 0.2373 1\n O O35 1 0.6075 0.1558 0.5761 1\n O O36 1 0.2652 0.5308 0.1762 1\n O O37 1 0.0062 0.3180 0.5311 1\n O O38 1 0.3841 0.3931 0.4325 1\n O O39 1 0.3935 0.1978 0.7940 1\n O O40 1 0.9643 0.2149 0.7373 1\n O O41 1 0.8841 0.6069 0.0675 1\n O O42 1 0.7652 0.4692 0.3238 1\n O O43 1 0.3109 0.9985 0.0649 1\n", + "output": "data_image0\n_chemical_formula_structural Sm7Pb8O28\n_chemical_formula_sum \"Sm7 Pb8 O28\"\n_cell_length_a 7.1778\n_cell_length_b 7.5956\n_cell_length_c 12.6891\n_cell_angle_alpha 79.0114\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.3993 0.4723 0.8557 1.0000\n Sm Sm2 1.0000 0.6857 0.7295 0.3871 1.0000\n Sm Sm3 1.0000 0.1857 0.2705 0.1129 1.0000\n Sm Sm4 1.0000 0.8143 0.7295 0.8871 1.0000\n Sm Sm5 1.0000 0.3143 0.2705 0.6129 1.0000\n Sm Sm6 1.0000 0.6007 0.5277 0.1443 1.0000\n Sm Sm7 1.0000 0.1007 0.4723 0.3557 1.0000\n Pb Pb1 1.0000 0.8853 0.2329 0.8981 1.0000\n Pb Pb2 1.0000 0.3853 0.7671 0.6019 1.0000\n Pb Pb3 1.0000 0.1110 0.9426 0.3881 1.0000\n Pb Pb4 1.0000 0.6110 0.0574 0.1119 1.0000\n Pb Pb5 1.0000 0.3890 0.9426 0.8881 1.0000\n Pb Pb6 1.0000 0.8890 0.0574 0.6119 1.0000\n Pb Pb7 1.0000 0.6147 0.2329 0.3981 1.0000\n Pb Pb8 1.0000 0.1147 0.7671 0.1019 1.0000\n O O1 1.0000 0.6891 0.0015 0.9351 1.0000\n O O2 1.0000 0.2348 0.5308 0.6762 1.0000\n O O3 1.0000 0.1159 0.3931 0.9325 1.0000\n O O4 1.0000 0.0357 0.7851 0.2627 1.0000\n O O5 1.0000 0.6065 0.8022 0.2060 1.0000\n O O6 1.0000 0.6159 0.6069 0.5675 1.0000\n O O7 1.0000 0.9938 0.6820 0.4689 1.0000\n O O8 1.0000 0.7348 0.4692 0.8238 1.0000\n O O9 1.0000 0.3925 0.8442 0.4239 1.0000\n O O10 1.0000 0.4643 0.7851 0.7627 1.0000\n O O11 1.0000 0.1891 0.9985 0.5649 1.0000\n O O12 1.0000 0.8935 0.8022 0.7060 1.0000\n O O13 1.0000 0.8925 0.1558 0.0761 1.0000\n O O14 1.0000 0.5062 0.6820 0.9689 1.0000\n O O15 1.0000 0.4938 0.3180 0.0311 1.0000\n O O16 1.0000 0.1075 0.8442 0.9239 1.0000\n O O17 1.0000 0.1065 0.1978 0.2940 1.0000\n O O18 1.0000 0.8109 0.0015 0.4351 1.0000\n O O19 1.0000 0.5357 0.2149 0.2373 1.0000\n O O20 1.0000 0.6075 0.1558 0.5761 1.0000\n O O21 1.0000 0.2652 0.5308 0.1762 1.0000\n O O22 1.0000 0.0062 0.3180 0.5311 1.0000\n O O23 1.0000 0.3841 0.3931 0.4325 1.0000\n O O24 1.0000 0.3935 0.1978 0.7940 1.0000\n O O25 1.0000 0.9643 0.2149 0.7373 1.0000\n O O26 1.0000 0.8841 0.6069 0.0675 1.0000\n O O27 1.0000 0.7652 0.4692 0.3238 1.0000\n O O28 1.0000 0.3109 0.9985 0.0649 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 39 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li8Mn3Fe5(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2310\n_cell_length_b 5.2398\n_cell_length_c 20.8616\n_cell_angle_alpha 90.5550\n_cell_angle_beta 90.8430\n_cell_angle_gamma 119.8171\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8Mn3Fe5(BO3)8\n_chemical_formula_sum 'Li8 Mn3 Fe5 B8 O24'\n_cell_volume 495.9528\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6778 0.6528 0.3333 1\n Li Li1 1 0.6521 0.6758 0.0848 1\n Li Li2 1 0.6787 0.6517 0.8333 1\n Li Li3 1 0.6512 0.6758 0.5841 1\n Li Li4 1 0.3507 0.3401 0.2081 1\n Li Li5 1 0.3369 0.3463 0.4582 1\n Li Li6 1 0.3522 0.3397 0.7082 1\n Li Li7 1 0.3371 0.3459 0.9585 1\n Mn Mn8 1 0.6716 0.0063 0.4418 1\n Mn Mn9 1 0.6684 0.0035 0.9426 1\n Mn Mn10 1 0.0021 0.3257 0.8163 1\n Fe Fe11 1 0.3153 0.0008 0.0671 1\n Fe Fe12 1 0.3149 0.9981 0.5668 1\n Fe Fe13 1 0.0037 0.3207 0.3160 1\n Fe Fe14 1 0.0120 0.6672 0.1913 1\n Fe Fe15 1 0.0044 0.6668 0.6906 1\n B B16 1 0.9952 0.3370 0.0640 1\n B B17 1 0.9961 0.3373 0.5636 1\n B B18 1 0.6677 0.0053 0.1880 1\n B B19 1 0.6683 0.0083 0.6870 1\n B B20 1 0.3373 0.9973 0.3124 1\n B B21 1 0.3402 0.9975 0.8120 1\n B B22 1 0.0050 0.6666 0.4376 1\n B B23 1 0.0036 0.6659 0.9387 1\n O O24 1 0.9298 0.2557 0.2079 1\n O O25 1 0.9327 0.2579 0.7070 1\n O O26 1 0.7404 0.0692 0.0498 1\n O O27 1 0.9752 0.5820 0.0827 1\n O O28 1 0.7411 0.0706 0.5493 1\n O O29 1 0.9758 0.5827 0.5825 1\n O O30 1 0.4176 0.0308 0.1735 1\n O O31 1 0.7301 0.6423 0.4305 1\n O O32 1 0.4191 0.0331 0.6727 1\n O O33 1 0.7289 0.6411 0.9311 1\n O O34 1 0.6547 0.7374 0.1813 1\n O O35 1 0.6553 0.7398 0.6808 1\n O O36 1 0.3590 0.2718 0.3059 1\n O O37 1 0.3700 0.2734 0.8053 1\n O O38 1 0.2701 0.3586 0.0576 1\n O O39 1 0.5841 0.9790 0.3317 1\n O O40 1 0.2708 0.3592 0.5571 1\n O O41 1 0.5780 0.9667 0.8332 1\n O O42 1 0.0384 0.4240 0.4220 1\n O O43 1 0.0379 0.4235 0.9232 1\n O O44 1 0.2466 0.9296 0.4593 1\n O O45 1 0.2449 0.9294 0.9601 1\n O O46 1 0.0697 0.7432 0.2983 1\n O O47 1 0.0689 0.7479 0.7967 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn3Fe5B8O23\n_chemical_formula_sum \"Li8 Mn3 Fe5 B8 O23\"\n_cell_length_a 5.2310\n_cell_length_b 5.2398\n_cell_length_c 20.8616\n_cell_angle_alpha 90.5550\n_cell_angle_beta 90.8430\n_cell_angle_gamma 119.8171\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.6778 0.6528 0.3333 1.0000\n Li Li2 1.0000 0.6521 0.6758 0.0848 1.0000\n Li Li3 1.0000 0.6787 0.6517 0.8333 1.0000\n Li Li4 1.0000 0.6512 0.6758 0.5841 1.0000\n Li Li5 1.0000 0.3507 0.3401 0.2081 1.0000\n Li Li6 1.0000 0.3369 0.3463 0.4582 1.0000\n Li Li7 1.0000 0.3522 0.3397 0.7082 1.0000\n Li Li8 1.0000 0.3371 0.3459 0.9585 1.0000\n Mn Mn1 1.0000 0.6716 0.0063 0.4418 1.0000\n Mn Mn2 1.0000 0.6684 0.0035 0.9426 1.0000\n Mn Mn3 1.0000 0.0021 0.3257 0.8163 1.0000\n Fe Fe1 1.0000 0.3153 0.0008 0.0671 1.0000\n Fe Fe2 1.0000 0.3149 0.9981 0.5668 1.0000\n Fe Fe3 1.0000 0.0037 0.3207 0.3160 1.0000\n Fe Fe4 1.0000 0.0120 0.6672 0.1913 1.0000\n Fe Fe5 1.0000 0.0044 0.6668 0.6906 1.0000\n B B1 1.0000 0.9952 0.3370 0.0640 1.0000\n B B2 1.0000 0.9961 0.3373 0.5636 1.0000\n B B3 1.0000 0.6677 0.0053 0.1880 1.0000\n B B4 1.0000 0.6683 0.0083 0.6870 1.0000\n B B5 1.0000 0.3373 0.9973 0.3124 1.0000\n B B6 1.0000 0.3402 0.9975 0.8120 1.0000\n B B7 1.0000 0.0050 0.6666 0.4376 1.0000\n B B8 1.0000 0.0036 0.6659 0.9387 1.0000\n O O1 1.0000 0.9298 0.2557 0.2079 1.0000\n O O2 1.0000 0.9327 0.2579 0.7070 1.0000\n O O3 1.0000 0.7404 0.0692 0.0498 1.0000\n O O4 1.0000 0.9752 0.5820 0.0827 1.0000\n O O5 1.0000 0.7411 0.0706 0.5493 1.0000\n O O6 1.0000 0.9758 0.5827 0.5825 1.0000\n O O7 1.0000 0.4176 0.0308 0.1735 1.0000\n O O8 1.0000 0.7301 0.6423 0.4305 1.0000\n O O9 1.0000 0.4191 0.0331 0.6727 1.0000\n O O10 1.0000 0.7289 0.6411 0.9311 1.0000\n O O11 1.0000 0.6547 0.7374 0.1813 1.0000\n O O12 1.0000 0.6553 0.7398 0.6808 1.0000\n O O13 1.0000 0.3590 0.2718 0.3059 1.0000\n O O14 1.0000 0.3700 0.2734 0.8053 1.0000\n O O15 1.0000 0.2701 0.3586 0.0576 1.0000\n O O16 1.0000 0.2708 0.3592 0.5571 1.0000\n O O17 1.0000 0.5780 0.9667 0.8332 1.0000\n O O18 1.0000 0.0384 0.4240 0.4220 1.0000\n O O19 1.0000 0.0379 0.4235 0.9232 1.0000\n O O20 1.0000 0.2466 0.9296 0.4593 1.0000\n O O21 1.0000 0.2449 0.9294 0.9601 1.0000\n O O22 1.0000 0.0697 0.7432 0.2983 1.0000\n O O23 1.0000 0.0689 0.7479 0.7967 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 23 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_V5O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1160\n_cell_length_b 8.9837\n_cell_length_c 15.5008\n_cell_angle_alpha 55.1940\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V5O12\n_chemical_formula_sum 'V20 O48'\n_cell_volume 1042.3230\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.9805 0.3773 0.8758 1\n V V1 1 0.4805 0.6227 0.6242 1\n V V2 1 0.0296 0.8690 0.3776 1\n V V3 1 0.5296 0.1310 0.1224 1\n V V4 1 0.4704 0.8690 0.8776 1\n V V5 1 0.9704 0.1310 0.6224 1\n V V6 1 0.5195 0.3773 0.3758 1\n V V7 1 0.0195 0.6227 0.1242 1\n V V8 1 0.7462 0.5360 0.4897 1\n V V9 1 0.6177 0.2500 0.8587 1\n V V10 1 0.8889 0.9732 0.1391 1\n V V11 1 0.1177 0.7500 0.6413 1\n V V12 1 0.3889 0.0268 0.3609 1\n V V13 1 0.2462 0.4640 0.0103 1\n V V14 1 0.7538 0.5360 0.9897 1\n V V15 1 0.6111 0.9732 0.6391 1\n V V16 1 0.8823 0.2500 0.3587 1\n V V17 1 0.1111 0.0268 0.8609 1\n V V18 1 0.3823 0.7500 0.1413 1\n V V19 1 0.2538 0.4640 0.5103 1\n O O20 1 0.1435 0.6501 0.4339 1\n O O21 1 0.0917 0.1994 0.8845 1\n O O22 1 0.3396 0.4758 0.6058 1\n O O23 1 0.4192 0.9112 0.1639 1\n O O24 1 0.6198 0.5447 0.5760 1\n O O25 1 0.8067 0.2878 0.8492 1\n O O26 1 0.5563 0.1767 0.9810 1\n O O27 1 0.0020 0.9111 0.2488 1\n O O28 1 0.7090 0.9838 0.1667 1\n O O29 1 0.8492 0.7301 0.4305 1\n O O30 1 0.5169 0.4543 0.7602 1\n O O31 1 0.0169 0.5457 0.7398 1\n O O32 1 0.9382 0.1794 0.0345 1\n O O33 1 0.4382 0.8206 0.4655 1\n O O34 1 0.3492 0.2699 0.0695 1\n O O35 1 0.2090 0.0162 0.3333 1\n O O36 1 0.0563 0.8233 0.5190 1\n O O37 1 0.5020 0.0889 0.2512 1\n O O38 1 0.3067 0.7122 0.6508 1\n O O39 1 0.1198 0.4553 0.9240 1\n O O40 1 0.8396 0.5242 0.8942 1\n O O41 1 0.5917 0.8006 0.6155 1\n O O42 1 0.9192 0.0888 0.3361 1\n O O43 1 0.6435 0.3499 0.0661 1\n O O44 1 0.3565 0.6501 0.9339 1\n O O45 1 0.0808 0.9112 0.6639 1\n O O46 1 0.4083 0.1994 0.3845 1\n O O47 1 0.1604 0.4758 0.1058 1\n O O48 1 0.8802 0.5447 0.0760 1\n O O49 1 0.6933 0.2878 0.3492 1\n O O50 1 0.4980 0.9111 0.7488 1\n O O51 1 0.9437 0.1767 0.4810 1\n O O52 1 0.7910 0.9838 0.6667 1\n O O53 1 0.6508 0.7301 0.9305 1\n O O54 1 0.5618 0.1794 0.5345 1\n O O55 1 0.0618 0.8206 0.9655 1\n O O56 1 0.9831 0.4543 0.2602 1\n O O57 1 0.4831 0.5457 0.2398 1\n O O58 1 0.1508 0.2699 0.5695 1\n O O59 1 0.2910 0.0162 0.8333 1\n O O60 1 0.9980 0.0889 0.7512 1\n O O61 1 0.4437 0.8233 0.0190 1\n O O62 1 0.1933 0.7122 0.1508 1\n O O63 1 0.3802 0.4553 0.4240 1\n O O64 1 0.5808 0.0888 0.8361 1\n O O65 1 0.6604 0.5242 0.3942 1\n O O66 1 0.9083 0.8006 0.1155 1\n O O67 1 0.8565 0.3499 0.5661 1\n", + "output": "data_image0\n_chemical_formula_structural V20O47\n_chemical_formula_sum \"V20 O47\"\n_cell_length_a 9.1160\n_cell_length_b 8.9837\n_cell_length_c 15.5008\n_cell_angle_alpha 55.1940\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1.0000 0.9805 0.3773 0.8758 1.0000\n V V2 1.0000 0.4805 0.6227 0.6242 1.0000\n V V3 1.0000 0.0296 0.8690 0.3776 1.0000\n V V4 1.0000 0.5296 0.1310 0.1224 1.0000\n V V5 1.0000 0.4704 0.8690 0.8776 1.0000\n V V6 1.0000 0.9704 0.1310 0.6224 1.0000\n V V7 1.0000 0.5195 0.3773 0.3758 1.0000\n V V8 1.0000 0.0195 0.6227 0.1242 1.0000\n V V9 1.0000 0.7462 0.5360 0.4897 1.0000\n V V10 1.0000 0.6177 0.2500 0.8587 1.0000\n V V11 1.0000 0.8889 0.9732 0.1391 1.0000\n V V12 1.0000 0.1177 0.7500 0.6413 1.0000\n V V13 1.0000 0.3889 0.0268 0.3609 1.0000\n V V14 1.0000 0.2462 0.4640 0.0103 1.0000\n V V15 1.0000 0.7538 0.5360 0.9897 1.0000\n V V16 1.0000 0.6111 0.9732 0.6391 1.0000\n V V17 1.0000 0.8823 0.2500 0.3587 1.0000\n V V18 1.0000 0.1111 0.0268 0.8609 1.0000\n V V19 1.0000 0.3823 0.7500 0.1413 1.0000\n V V20 1.0000 0.2538 0.4640 0.5103 1.0000\n O O1 1.0000 0.1435 0.6501 0.4339 1.0000\n O O2 1.0000 0.0917 0.1994 0.8845 1.0000\n O O3 1.0000 0.3396 0.4758 0.6058 1.0000\n O O4 1.0000 0.6198 0.5447 0.5760 1.0000\n O O5 1.0000 0.8067 0.2878 0.8492 1.0000\n O O6 1.0000 0.5563 0.1767 0.9810 1.0000\n O O7 1.0000 0.0020 0.9111 0.2488 1.0000\n O O8 1.0000 0.7090 0.9838 0.1667 1.0000\n O O9 1.0000 0.8492 0.7301 0.4305 1.0000\n O O10 1.0000 0.5169 0.4543 0.7602 1.0000\n O O11 1.0000 0.0169 0.5457 0.7398 1.0000\n O O12 1.0000 0.9382 0.1794 0.0345 1.0000\n O O13 1.0000 0.4382 0.8206 0.4655 1.0000\n O O14 1.0000 0.3492 0.2699 0.0695 1.0000\n O O15 1.0000 0.2090 0.0162 0.3333 1.0000\n O O16 1.0000 0.0563 0.8233 0.5190 1.0000\n O O17 1.0000 0.5020 0.0889 0.2512 1.0000\n O O18 1.0000 0.3067 0.7122 0.6508 1.0000\n O O19 1.0000 0.1198 0.4553 0.9240 1.0000\n O O20 1.0000 0.8396 0.5242 0.8942 1.0000\n O O21 1.0000 0.5917 0.8006 0.6155 1.0000\n O O22 1.0000 0.9192 0.0888 0.3361 1.0000\n O O23 1.0000 0.6435 0.3499 0.0661 1.0000\n O O24 1.0000 0.3565 0.6501 0.9339 1.0000\n O O25 1.0000 0.0808 0.9112 0.6639 1.0000\n O O26 1.0000 0.4083 0.1994 0.3845 1.0000\n O O27 1.0000 0.1604 0.4758 0.1058 1.0000\n O O28 1.0000 0.8802 0.5447 0.0760 1.0000\n O O29 1.0000 0.6933 0.2878 0.3492 1.0000\n O O30 1.0000 0.4980 0.9111 0.7488 1.0000\n O O31 1.0000 0.9437 0.1767 0.4810 1.0000\n O O32 1.0000 0.7910 0.9838 0.6667 1.0000\n O O33 1.0000 0.6508 0.7301 0.9305 1.0000\n O O34 1.0000 0.5618 0.1794 0.5345 1.0000\n O O35 1.0000 0.0618 0.8206 0.9655 1.0000\n O O36 1.0000 0.9831 0.4543 0.2602 1.0000\n O O37 1.0000 0.4831 0.5457 0.2398 1.0000\n O O38 1.0000 0.1508 0.2699 0.5695 1.0000\n O O39 1.0000 0.2910 0.0162 0.8333 1.0000\n O O40 1.0000 0.9980 0.0889 0.7512 1.0000\n O O41 1.0000 0.4437 0.8233 0.0190 1.0000\n O O42 1.0000 0.1933 0.7122 0.1508 1.0000\n O O43 1.0000 0.3802 0.4553 0.4240 1.0000\n O O44 1.0000 0.5808 0.0888 0.8361 1.0000\n O O45 1.0000 0.6604 0.5242 0.3942 1.0000\n O O46 1.0000 0.9083 0.8006 0.1155 1.0000\n O O47 1.0000 0.8565 0.3499 0.5661 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li6Mn5Fe(BO3)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3653\n_cell_length_b 8.2658\n_cell_length_c 8.2778\n_cell_angle_alpha 60.0831\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6Mn5Fe(BO3)6\n_chemical_formula_sum 'Li6 Mn5 Fe1 B6 O18'\n_cell_volume 377.4912\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2498 0.9822 0.3017 1\n Li Li1 1 0.7502 0.9822 0.3017 1\n Li Li2 1 0.2504 0.3012 0.7161 1\n Li Li3 1 0.7496 0.3012 0.7161 1\n Li Li4 1 0.7496 0.7154 0.9835 1\n Li Li5 1 0.2504 0.7154 0.9835 1\n Mn Mn6 1 0.0000 0.3595 0.0120 1\n Mn Mn7 1 0.5000 0.3606 0.0119 1\n Mn Mn8 1 0.0000 0.0119 0.6288 1\n Mn Mn9 1 0.5000 0.0121 0.6276 1\n Mn Mn10 1 0.0000 0.6286 0.3592 1\n Fe Fe11 1 0.5000 0.6335 0.3596 1\n B B12 1 0.0000 0.0003 0.9998 1\n B B13 1 0.5000 0.9975 0.0001 1\n B B14 1 0.2518 0.6666 0.6659 1\n B B15 1 0.7482 0.6666 0.6659 1\n B B16 1 0.2513 0.3345 0.3336 1\n B B17 1 0.7487 0.3345 0.3336 1\n O O18 1 0.5000 0.9160 0.1946 1\n O O19 1 0.0000 0.9226 0.1931 1\n O O20 1 0.2541 0.5805 0.5582 1\n O O21 1 0.7459 0.5805 0.5582 1\n O O22 1 0.0000 0.1939 0.8842 1\n O O23 1 0.5000 0.1911 0.8882 1\n O O24 1 0.2499 0.8600 0.5801 1\n O O25 1 0.7501 0.8600 0.5801 1\n O O26 1 0.2501 0.5593 0.8592 1\n O O27 1 0.7499 0.5593 0.8592 1\n O O28 1 0.2503 0.2518 0.2221 1\n O O29 1 0.7497 0.2518 0.2221 1\n O O30 1 0.0000 0.8845 0.9220 1\n O O31 1 0.5000 0.8841 0.9200 1\n O O32 1 0.2525 0.5279 0.2522 1\n O O33 1 0.7475 0.5279 0.2522 1\n O O34 1 0.7495 0.2224 0.5270 1\n O O35 1 0.2505 0.2224 0.5270 1\n", + "output": "data_image0\n_chemical_formula_structural Li6Mn5FeB6O17\n_chemical_formula_sum \"Li6 Mn5 Fe1 B6 O17\"\n_cell_length_a 6.3653\n_cell_length_b 8.2658\n_cell_length_c 8.2778\n_cell_angle_alpha 60.0831\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.2498 0.9822 0.3017 1.0000\n Li Li2 1.0000 0.7502 0.9822 0.3017 1.0000\n Li Li3 1.0000 0.2504 0.3012 0.7161 1.0000\n Li Li4 1.0000 0.7496 0.3012 0.7161 1.0000\n Li Li5 1.0000 0.7496 0.7154 0.9835 1.0000\n Li Li6 1.0000 0.2504 0.7154 0.9835 1.0000\n Mn Mn1 1.0000 0.0000 0.3595 0.0120 1.0000\n Mn Mn2 1.0000 0.5000 0.3606 0.0119 1.0000\n Mn Mn3 1.0000 0.0000 0.0119 0.6288 1.0000\n Mn Mn4 1.0000 0.5000 0.0121 0.6276 1.0000\n Mn Mn5 1.0000 0.0000 0.6286 0.3592 1.0000\n Fe Fe1 1.0000 0.5000 0.6335 0.3596 1.0000\n B B1 1.0000 0.0000 0.0003 0.9998 1.0000\n B B2 1.0000 0.5000 0.9975 0.0001 1.0000\n B B3 1.0000 0.2518 0.6666 0.6659 1.0000\n B B4 1.0000 0.7482 0.6666 0.6659 1.0000\n B B5 1.0000 0.2513 0.3345 0.3336 1.0000\n B B6 1.0000 0.7487 0.3345 0.3336 1.0000\n O O1 1.0000 0.5000 0.9160 0.1946 1.0000\n O O2 1.0000 0.0000 0.9226 0.1931 1.0000\n O O3 1.0000 0.2541 0.5805 0.5582 1.0000\n O O4 1.0000 0.7459 0.5805 0.5582 1.0000\n O O5 1.0000 0.5000 0.1911 0.8882 1.0000\n O O6 1.0000 0.2499 0.8600 0.5801 1.0000\n O O7 1.0000 0.7501 0.8600 0.5801 1.0000\n O O8 1.0000 0.2501 0.5593 0.8592 1.0000\n O O9 1.0000 0.7499 0.5593 0.8592 1.0000\n O O10 1.0000 0.2503 0.2518 0.2221 1.0000\n O O11 1.0000 0.7497 0.2518 0.2221 1.0000\n O O12 1.0000 0.0000 0.8845 0.9220 1.0000\n O O13 1.0000 0.5000 0.8841 0.9200 1.0000\n O O14 1.0000 0.2525 0.5279 0.2522 1.0000\n O O15 1.0000 0.7475 0.5279 0.2522 1.0000\n O O16 1.0000 0.7495 0.2224 0.5270 1.0000\n O O17 1.0000 0.2505 0.2224 0.5270 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 7 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn3OF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8563\n_cell_length_b 5.8738\n_cell_length_c 7.7252\n_cell_angle_alpha 72.3104\n_cell_angle_beta 72.1154\n_cell_angle_gamma 70.6048\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3OF5\n_chemical_formula_sum 'Mn6 O2 F10'\n_cell_volume 232.4367\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0000 0.0000 0.0000 1\n Mn Mn1 1 0.3690 0.3042 0.1616 1\n Mn Mn2 1 0.0000 0.0000 0.5000 1\n Mn Mn3 1 0.3273 0.3189 0.6750 1\n Mn Mn4 1 0.6727 0.6811 0.3250 1\n Mn Mn5 1 0.6310 0.6958 0.8384 1\n O O6 1 0.6707 0.0170 0.1579 1\n O O7 1 0.3293 0.9830 0.8421 1\n F F8 1 0.0584 0.6192 0.1618 1\n F F9 1 0.6986 0.3185 0.4921 1\n F F10 1 0.7589 0.7723 0.5394 1\n F F11 1 0.1075 0.0937 0.1994 1\n F F12 1 0.4328 0.4338 0.8660 1\n F F13 1 0.5672 0.5662 0.1340 1\n F F14 1 0.8925 0.9063 0.8006 1\n F F15 1 0.2411 0.2277 0.4606 1\n F F16 1 0.3014 0.6815 0.5079 1\n F F17 1 0.9416 0.3808 0.8382 1\n", + "output": "data_image0\n_chemical_formula_structural Mn6OF10\n_chemical_formula_sum \"Mn6 O1 F10\"\n_cell_length_a 5.8563\n_cell_length_b 5.8738\n_cell_length_c 7.7252\n_cell_angle_alpha 72.3104\n_cell_angle_beta 72.1154\n_cell_angle_gamma 70.6048\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0000 0.0000 0.0000 1.0000\n Mn Mn2 1.0000 0.3690 0.3042 0.1616 1.0000\n Mn Mn3 1.0000 0.0000 0.0000 0.5000 1.0000\n Mn Mn4 1.0000 0.3273 0.3189 0.6750 1.0000\n Mn Mn5 1.0000 0.6727 0.6811 0.3250 1.0000\n Mn Mn6 1.0000 0.6310 0.6958 0.8384 1.0000\n O O1 1.0000 0.6707 0.0170 0.1579 1.0000\n F F1 1.0000 0.0584 0.6192 0.1618 1.0000\n F F2 1.0000 0.6986 0.3185 0.4921 1.0000\n F F3 1.0000 0.7589 0.7723 0.5394 1.0000\n F F4 1.0000 0.1075 0.0937 0.1994 1.0000\n F F5 1.0000 0.4328 0.4338 0.8660 1.0000\n F F6 1.0000 0.5672 0.5662 0.1340 1.0000\n F F7 1.0000 0.8925 0.9063 0.8006 1.0000\n F F8 1.0000 0.2411 0.2277 0.4606 1.0000\n F F9 1.0000 0.3014 0.6815 0.5079 1.0000\n F F10 1.0000 0.9416 0.3808 0.8382 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 46 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Mn3Fe(BO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2320\n_cell_length_b 6.0398\n_cell_length_c 16.2522\n_cell_angle_alpha 82.1135\n_cell_angle_beta 88.9306\n_cell_angle_gamma 89.3562\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Mn3Fe(BO3)4\n_chemical_formula_sum 'Li8 Mn6 Fe2 B8 O24'\n_cell_volume 508.6098\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8495 0.0621 0.3899 1\n Li Li1 1 0.1504 0.4361 0.1099 1\n Li Li2 1 0.6504 0.1870 0.8595 1\n Li Li3 1 0.3480 0.3127 0.6396 1\n Li Li4 1 0.6508 0.6870 0.3586 1\n Li Li5 1 0.3504 0.8128 0.1419 1\n Li Li6 1 0.8488 0.5631 0.8914 1\n Li Li7 1 0.1509 0.9386 0.6082 1\n Mn Mn8 1 0.6674 0.2728 0.0411 1\n Mn Mn9 1 0.1671 0.0247 0.7899 1\n Mn Mn10 1 0.1671 0.5229 0.2910 1\n Mn Mn11 1 0.8327 0.4756 0.7105 1\n Mn Mn12 1 0.6657 0.7734 0.5399 1\n Mn Mn13 1 0.3326 0.7244 0.9603 1\n Fe Fe14 1 0.3389 0.2256 0.4603 1\n Fe Fe15 1 0.8292 0.9755 0.2112 1\n B B16 1 0.3291 0.0356 0.2974 1\n B B17 1 0.8295 0.2872 0.5465 1\n B B18 1 0.6704 0.4642 0.2025 1\n B B19 1 0.1697 0.2148 0.9522 1\n B B20 1 0.8318 0.7850 0.0491 1\n B B21 1 0.3301 0.5353 0.7980 1\n B B22 1 0.1701 0.7141 0.4522 1\n B B23 1 0.6692 0.9656 0.7017 1\n O O24 1 0.5911 0.0159 0.3084 1\n O O25 1 0.1866 0.1667 0.3464 1\n O O26 1 0.7075 0.1736 0.4890 1\n O O27 1 0.2869 0.3331 0.0086 1\n O O28 1 0.7858 0.0833 0.7583 1\n O O29 1 0.8191 0.3272 0.1571 1\n O O30 1 0.3194 0.0794 0.9061 1\n O O31 1 0.0894 0.2631 0.5582 1\n O O32 1 0.4108 0.4859 0.1891 1\n O O33 1 0.9100 0.2362 0.9387 1\n O O34 1 0.6821 0.4194 0.5941 1\n O O35 1 0.2145 0.4172 0.7410 1\n O O36 1 0.7881 0.5825 0.2588 1\n O O37 1 0.3201 0.5776 0.4067 1\n O O38 1 0.0919 0.7636 0.0622 1\n O O39 1 0.5897 0.5146 0.8120 1\n O O40 1 0.9100 0.7363 0.4383 1\n O O41 1 0.6828 0.9184 0.0958 1\n O O42 1 0.1792 0.6701 0.8437 1\n O O43 1 0.2063 0.9216 0.2409 1\n O O44 1 0.7134 0.6690 0.9921 1\n O O45 1 0.2863 0.8325 0.5086 1\n O O46 1 0.8195 0.8305 0.6556 1\n O O47 1 0.4096 0.9864 0.6878 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Mn6Fe2B8O23\n_chemical_formula_sum \"Li8 Mn6 Fe2 B8 O23\"\n_cell_length_a 5.2320\n_cell_length_b 6.0398\n_cell_length_c 16.2522\n_cell_angle_alpha 82.1135\n_cell_angle_beta 88.9306\n_cell_angle_gamma 89.3562\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8495 0.0621 0.3899 1.0000\n Li Li2 1.0000 0.1504 0.4361 0.1099 1.0000\n Li Li3 1.0000 0.6504 0.1870 0.8595 1.0000\n Li Li4 1.0000 0.3480 0.3127 0.6396 1.0000\n Li Li5 1.0000 0.6508 0.6870 0.3586 1.0000\n Li Li6 1.0000 0.3504 0.8128 0.1419 1.0000\n Li Li7 1.0000 0.8488 0.5631 0.8914 1.0000\n Li Li8 1.0000 0.1509 0.9386 0.6082 1.0000\n Mn Mn1 1.0000 0.6674 0.2728 0.0411 1.0000\n Mn Mn2 1.0000 0.1671 0.0247 0.7899 1.0000\n Mn Mn3 1.0000 0.1671 0.5229 0.2910 1.0000\n Mn Mn4 1.0000 0.8327 0.4756 0.7105 1.0000\n Mn Mn5 1.0000 0.6657 0.7734 0.5399 1.0000\n Mn Mn6 1.0000 0.3326 0.7244 0.9603 1.0000\n Fe Fe1 1.0000 0.3389 0.2256 0.4603 1.0000\n Fe Fe2 1.0000 0.8292 0.9755 0.2112 1.0000\n B B1 1.0000 0.3291 0.0356 0.2974 1.0000\n B B2 1.0000 0.8295 0.2872 0.5465 1.0000\n B B3 1.0000 0.6704 0.4642 0.2025 1.0000\n B B4 1.0000 0.1697 0.2148 0.9522 1.0000\n B B5 1.0000 0.8318 0.7850 0.0491 1.0000\n B B6 1.0000 0.3301 0.5353 0.7980 1.0000\n B B7 1.0000 0.1701 0.7141 0.4522 1.0000\n B B8 1.0000 0.6692 0.9656 0.7017 1.0000\n O O1 1.0000 0.5911 0.0159 0.3084 1.0000\n O O2 1.0000 0.1866 0.1667 0.3464 1.0000\n O O3 1.0000 0.7075 0.1736 0.4890 1.0000\n O O4 1.0000 0.2869 0.3331 0.0086 1.0000\n O O5 1.0000 0.7858 0.0833 0.7583 1.0000\n O O6 1.0000 0.8191 0.3272 0.1571 1.0000\n O O7 1.0000 0.3194 0.0794 0.9061 1.0000\n O O8 1.0000 0.0894 0.2631 0.5582 1.0000\n O O9 1.0000 0.4108 0.4859 0.1891 1.0000\n O O10 1.0000 0.9100 0.2362 0.9387 1.0000\n O O11 1.0000 0.6821 0.4194 0.5941 1.0000\n O O12 1.0000 0.2145 0.4172 0.7410 1.0000\n O O13 1.0000 0.7881 0.5825 0.2588 1.0000\n O O14 1.0000 0.3201 0.5776 0.4067 1.0000\n O O15 1.0000 0.0919 0.7636 0.0622 1.0000\n O O16 1.0000 0.5897 0.5146 0.8120 1.0000\n O O17 1.0000 0.9100 0.7363 0.4383 1.0000\n O O18 1.0000 0.6828 0.9184 0.0958 1.0000\n O O19 1.0000 0.1792 0.6701 0.8437 1.0000\n O O20 1.0000 0.2063 0.9216 0.2409 1.0000\n O O21 1.0000 0.7134 0.6690 0.9921 1.0000\n O O22 1.0000 0.2863 0.8325 0.5086 1.0000\n O O23 1.0000 0.4096 0.9864 0.6878 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 21 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe4O5F3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.9234\n_cell_length_b 9.9234\n_cell_length_c 4.7325\n_cell_angle_alpha 88.4107\n_cell_angle_beta 88.4107\n_cell_angle_gamma 35.7636\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe4O5F3\n_chemical_formula_sum 'Fe8 O10 F6'\n_cell_volume 272.2536\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0000 0.5000 0.0000 1\n Fe Fe1 1 0.7448 0.2552 0.0000 1\n Fe Fe2 1 0.2552 0.7448 0.0000 1\n Fe Fe3 1 0.5000 0.0000 0.0000 1\n Fe Fe4 1 0.6343 0.6343 0.5285 1\n Fe Fe5 1 0.3657 0.3657 0.4715 1\n Fe Fe6 1 0.1274 0.1274 0.5658 1\n Fe Fe7 1 0.8726 0.8726 0.4342 1\n O O8 1 0.0745 0.5732 0.2842 1\n O O9 1 0.5732 0.0745 0.2842 1\n O O10 1 0.7042 0.7042 0.1973 1\n O O11 1 0.9525 0.9525 0.1753 1\n O O12 1 0.4504 0.4504 0.1821 1\n O O13 1 0.0475 0.0475 0.8247 1\n O O14 1 0.5496 0.5496 0.8179 1\n O O15 1 0.2958 0.2958 0.8027 1\n O O16 1 0.4268 0.9255 0.7158 1\n O O17 1 0.9255 0.4268 0.7158 1\n F F18 1 0.8295 0.3270 0.3279 1\n F F19 1 0.3270 0.8295 0.3279 1\n F F20 1 0.1968 0.1968 0.2130 1\n F F21 1 0.8032 0.8032 0.7870 1\n F F22 1 0.6730 0.1705 0.6721 1\n F F23 1 0.1705 0.6730 0.6721 1\n", + "output": "data_image0\n_chemical_formula_structural Fe8O10F5\n_chemical_formula_sum \"Fe8 O10 F5\"\n_cell_length_a 9.9234\n_cell_length_b 9.9234\n_cell_length_c 4.7325\n_cell_angle_alpha 88.4107\n_cell_angle_beta 88.4107\n_cell_angle_gamma 35.7636\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe2 1.0000 0.7448 0.2552 0.0000 1.0000\n Fe Fe3 1.0000 0.2552 0.7448 0.0000 1.0000\n Fe Fe4 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe5 1.0000 0.6343 0.6343 0.5285 1.0000\n Fe Fe6 1.0000 0.3657 0.3657 0.4715 1.0000\n Fe Fe7 1.0000 0.1274 0.1274 0.5658 1.0000\n Fe Fe8 1.0000 0.8726 0.8726 0.4342 1.0000\n O O1 1.0000 0.0745 0.5732 0.2842 1.0000\n O O2 1.0000 0.5732 0.0745 0.2842 1.0000\n O O3 1.0000 0.7042 0.7042 0.1973 1.0000\n O O4 1.0000 0.9525 0.9525 0.1753 1.0000\n O O5 1.0000 0.4504 0.4504 0.1821 1.0000\n O O6 1.0000 0.0475 0.0475 0.8247 1.0000\n O O7 1.0000 0.5496 0.5496 0.8179 1.0000\n O O8 1.0000 0.2958 0.2958 0.8027 1.0000\n O O9 1.0000 0.4268 0.9255 0.7158 1.0000\n O O10 1.0000 0.9255 0.4268 0.7158 1.0000\n F F1 1.0000 0.8295 0.3270 0.3279 1.0000\n F F2 1.0000 0.3270 0.8295 0.3279 1.0000\n F F3 1.0000 0.1968 0.1968 0.2130 1.0000\n F F4 1.0000 0.6730 0.1705 0.6721 1.0000\n F F5 1.0000 0.1705 0.6730 0.6721 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Fe3P4(HO8)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.4804\n_cell_length_b 8.6901\n_cell_length_c 9.2551\n_cell_angle_alpha 64.0122\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe3P4(HO8)2\n_chemical_formula_sum 'Li8 Fe6 P8 H4 O32'\n_cell_volume 685.3910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3458 0.4189 0.0339 1\n Li Li1 1 0.9798 0.2830 0.3114 1\n Li Li2 1 0.1542 0.9189 0.0339 1\n Li Li3 1 0.5202 0.7830 0.3114 1\n Li Li4 1 0.4798 0.2170 0.6886 1\n Li Li5 1 0.8458 0.0811 0.9661 1\n Li Li6 1 0.0202 0.7170 0.6886 1\n Li Li7 1 0.6542 0.5811 0.9661 1\n Fe Fe8 1 0.6326 0.3937 0.3760 1\n Fe Fe9 1 0.1326 0.1063 0.6240 1\n Fe Fe10 1 0.0000 0.5000 0.5000 1\n Fe Fe11 1 0.8674 0.8937 0.3760 1\n Fe Fe12 1 0.3674 0.6063 0.6240 1\n Fe Fe13 1 0.5000 0.0000 0.5000 1\n P P14 1 0.6848 0.1904 0.1700 1\n P P15 1 0.8152 0.6904 0.1700 1\n P P16 1 0.3160 0.4346 0.3804 1\n P P17 1 0.8160 0.0654 0.6196 1\n P P18 1 0.1840 0.9346 0.3804 1\n P P19 1 0.6840 0.5654 0.6196 1\n P P20 1 0.1848 0.3096 0.8300 1\n P P21 1 0.3152 0.8096 0.8300 1\n H H22 1 0.1958 0.1396 0.1115 1\n H H23 1 0.3042 0.6396 0.1115 1\n H H24 1 0.6958 0.3604 0.8885 1\n H H25 1 0.8042 0.8604 0.8885 1\n O O26 1 0.1892 0.2928 0.0055 1\n O O27 1 0.2001 0.9942 0.1948 1\n O O28 1 0.8381 0.1579 0.2381 1\n O O29 1 0.5888 0.0374 0.2759 1\n O O30 1 0.6269 0.3620 0.1625 1\n O O31 1 0.3108 0.7928 0.0055 1\n O O32 1 0.2999 0.4942 0.1948 1\n O O33 1 0.1345 0.0892 0.4062 1\n O O34 1 0.6619 0.6579 0.2381 1\n O O35 1 0.9112 0.5374 0.2759 1\n O O36 1 0.6714 0.1303 0.5369 1\n O O37 1 0.8731 0.8620 0.1625 1\n O O38 1 0.4244 0.2857 0.4460 1\n O O39 1 0.9244 0.2143 0.5540 1\n O O40 1 0.1714 0.3697 0.4631 1\n O O41 1 0.3655 0.5892 0.4062 1\n O O42 1 0.6345 0.4108 0.5938 1\n O O43 1 0.8286 0.6303 0.5369 1\n O O44 1 0.0756 0.7857 0.4460 1\n O O45 1 0.5756 0.7143 0.5540 1\n O O46 1 0.1269 0.1380 0.8375 1\n O O47 1 0.3286 0.8697 0.4631 1\n O O48 1 0.0888 0.4626 0.7241 1\n O O49 1 0.3381 0.3421 0.7619 1\n O O50 1 0.8655 0.9108 0.5938 1\n O O51 1 0.7001 0.5058 0.8052 1\n O O52 1 0.6892 0.2072 0.9945 1\n O O53 1 0.3731 0.6380 0.8375 1\n O O54 1 0.4112 0.9626 0.7241 1\n O O55 1 0.1619 0.8421 0.7619 1\n O O56 1 0.7999 0.0058 0.8052 1\n O O57 1 0.8108 0.7072 0.9945 1\n", + "output": "data_image0\n_chemical_formula_structural Li8Fe6P8H4O31\n_chemical_formula_sum \"Li8 Fe6 P8 H4 O31\"\n_cell_length_a 9.4804\n_cell_length_b 8.6901\n_cell_length_c 9.2551\n_cell_angle_alpha 64.0122\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.3458 0.4189 0.0339 1.0000\n Li Li2 1.0000 0.9798 0.2830 0.3114 1.0000\n Li Li3 1.0000 0.1542 0.9189 0.0339 1.0000\n Li Li4 1.0000 0.5202 0.7830 0.3114 1.0000\n Li Li5 1.0000 0.4798 0.2170 0.6886 1.0000\n Li Li6 1.0000 0.8458 0.0811 0.9661 1.0000\n Li Li7 1.0000 0.0202 0.7170 0.6886 1.0000\n Li Li8 1.0000 0.6542 0.5811 0.9661 1.0000\n Fe Fe1 1.0000 0.6326 0.3937 0.3760 1.0000\n Fe Fe2 1.0000 0.1326 0.1063 0.6240 1.0000\n Fe Fe3 1.0000 0.0000 0.5000 0.5000 1.0000\n Fe Fe4 1.0000 0.8674 0.8937 0.3760 1.0000\n Fe Fe5 1.0000 0.3674 0.6063 0.6240 1.0000\n Fe Fe6 1.0000 0.5000 0.0000 0.5000 1.0000\n P P1 1.0000 0.6848 0.1904 0.1700 1.0000\n P P2 1.0000 0.8152 0.6904 0.1700 1.0000\n P P3 1.0000 0.3160 0.4346 0.3804 1.0000\n P P4 1.0000 0.8160 0.0654 0.6196 1.0000\n P P5 1.0000 0.1840 0.9346 0.3804 1.0000\n P P6 1.0000 0.6840 0.5654 0.6196 1.0000\n P P7 1.0000 0.1848 0.3096 0.8300 1.0000\n P P8 1.0000 0.3152 0.8096 0.8300 1.0000\n H H1 1.0000 0.1958 0.1396 0.1115 1.0000\n H H2 1.0000 0.3042 0.6396 0.1115 1.0000\n H H3 1.0000 0.6958 0.3604 0.8885 1.0000\n H H4 1.0000 0.8042 0.8604 0.8885 1.0000\n O O1 1.0000 0.1892 0.2928 0.0055 1.0000\n O O2 1.0000 0.2001 0.9942 0.1948 1.0000\n O O3 1.0000 0.8381 0.1579 0.2381 1.0000\n O O4 1.0000 0.6269 0.3620 0.1625 1.0000\n O O5 1.0000 0.3108 0.7928 0.0055 1.0000\n O O6 1.0000 0.2999 0.4942 0.1948 1.0000\n O O7 1.0000 0.1345 0.0892 0.4062 1.0000\n O O8 1.0000 0.6619 0.6579 0.2381 1.0000\n O O9 1.0000 0.9112 0.5374 0.2759 1.0000\n O O10 1.0000 0.6714 0.1303 0.5369 1.0000\n O O11 1.0000 0.8731 0.8620 0.1625 1.0000\n O O12 1.0000 0.4244 0.2857 0.4460 1.0000\n O O13 1.0000 0.9244 0.2143 0.5540 1.0000\n O O14 1.0000 0.1714 0.3697 0.4631 1.0000\n O O15 1.0000 0.3655 0.5892 0.4062 1.0000\n O O16 1.0000 0.6345 0.4108 0.5938 1.0000\n O O17 1.0000 0.8286 0.6303 0.5369 1.0000\n O O18 1.0000 0.0756 0.7857 0.4460 1.0000\n O O19 1.0000 0.5756 0.7143 0.5540 1.0000\n O O20 1.0000 0.1269 0.1380 0.8375 1.0000\n O O21 1.0000 0.3286 0.8697 0.4631 1.0000\n O O22 1.0000 0.0888 0.4626 0.7241 1.0000\n O O23 1.0000 0.3381 0.3421 0.7619 1.0000\n O O24 1.0000 0.8655 0.9108 0.5938 1.0000\n O O25 1.0000 0.7001 0.5058 0.8052 1.0000\n O O26 1.0000 0.6892 0.2072 0.9945 1.0000\n O O27 1.0000 0.3731 0.6380 0.8375 1.0000\n O O28 1.0000 0.4112 0.9626 0.7241 1.0000\n O O29 1.0000 0.1619 0.8421 0.7619 1.0000\n O O30 1.0000 0.7999 0.0058 0.8052 1.0000\n O O31 1.0000 0.8108 0.7072 0.9945 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 15 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li5Cu(PO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3380\n_cell_length_b 6.2150\n_cell_length_c 9.9557\n_cell_angle_alpha 89.8782\n_cell_angle_beta 89.8150\n_cell_angle_gamma 89.9104\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5Cu(PO4)2\n_chemical_formula_sum 'Li10 Cu2 P4 O16'\n_cell_volume 330.2843\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8448 0.0000 0.7552 1\n Li Li1 1 0.6735 0.7549 0.5051 1\n Li Li2 1 0.6717 0.7519 0.0036 1\n Li Li3 1 0.3277 0.7467 0.7545 1\n Li Li4 1 0.3265 0.7498 0.2547 1\n Li Li5 1 0.1550 0.4996 0.0036 1\n Li Li6 1 0.1563 0.5002 0.5052 1\n Li Li7 1 0.3269 0.2505 0.2550 1\n Li Li8 1 0.3263 0.2532 0.7540 1\n Li Li9 1 0.6739 0.2465 0.5060 1\n Cu Cu10 1 0.8258 0.0022 0.2537 1\n Cu Cu11 1 0.6647 0.2444 0.0026 1\n P P12 1 0.1781 0.9957 0.9980 1\n P P13 1 0.1787 0.9999 0.5032 1\n P P14 1 0.8263 0.5018 0.7475 1\n P P15 1 0.8283 0.5029 0.2531 1\n O O16 1 0.1933 0.0000 0.3464 1\n O O17 1 0.9011 0.0001 0.5519 1\n O O18 1 0.1863 0.0001 0.8419 1\n O O19 1 0.8988 0.9842 0.0439 1\n O O20 1 0.3141 0.7931 0.5557 1\n O O21 1 0.3178 0.7927 0.0518 1\n O O22 1 0.6875 0.7052 0.8021 1\n O O23 1 0.6823 0.7033 0.3076 1\n O O24 1 0.8270 0.5096 0.0965 1\n O O25 1 0.1038 0.5010 0.3032 1\n O O26 1 0.8226 0.5038 0.5912 1\n O O27 1 0.1015 0.4999 0.7999 1\n O O28 1 0.6841 0.3008 0.3061 1\n O O29 1 0.6867 0.2925 0.7937 1\n O O30 1 0.3134 0.2067 0.5551 1\n O O31 1 0.2951 0.2070 0.0554 1\n", + "output": "data_image0\n_chemical_formula_structural Li10Cu2P3O16\n_chemical_formula_sum \"Li10 Cu2 P3 O16\"\n_cell_length_a 5.3380\n_cell_length_b 6.2150\n_cell_length_c 9.9557\n_cell_angle_alpha 89.8782\n_cell_angle_beta 89.8150\n_cell_angle_gamma 89.9104\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8448 0.0000 0.7552 1.0000\n Li Li2 1.0000 0.6735 0.7549 0.5051 1.0000\n Li Li3 1.0000 0.6717 0.7519 0.0036 1.0000\n Li Li4 1.0000 0.3277 0.7467 0.7545 1.0000\n Li Li5 1.0000 0.3265 0.7498 0.2547 1.0000\n Li Li6 1.0000 0.1550 0.4996 0.0036 1.0000\n Li Li7 1.0000 0.1563 0.5002 0.5052 1.0000\n Li Li8 1.0000 0.3269 0.2505 0.2550 1.0000\n Li Li9 1.0000 0.3263 0.2532 0.7540 1.0000\n Li Li10 1.0000 0.6739 0.2465 0.5060 1.0000\n Cu Cu1 1.0000 0.8258 0.0022 0.2537 1.0000\n Cu Cu2 1.0000 0.6647 0.2444 0.0026 1.0000\n P P1 1.0000 0.1781 0.9957 0.9980 1.0000\n P P2 1.0000 0.1787 0.9999 0.5032 1.0000\n P P3 1.0000 0.8263 0.5018 0.7475 1.0000\n O O1 1.0000 0.1933 0.0000 0.3464 1.0000\n O O2 1.0000 0.9011 0.0001 0.5519 1.0000\n O O3 1.0000 0.1863 0.0001 0.8419 1.0000\n O O4 1.0000 0.8988 0.9842 0.0439 1.0000\n O O5 1.0000 0.3141 0.7931 0.5557 1.0000\n O O6 1.0000 0.3178 0.7927 0.0518 1.0000\n O O7 1.0000 0.6875 0.7052 0.8021 1.0000\n O O8 1.0000 0.6823 0.7033 0.3076 1.0000\n O O9 1.0000 0.8270 0.5096 0.0965 1.0000\n O O10 1.0000 0.1038 0.5010 0.3032 1.0000\n O O11 1.0000 0.8226 0.5038 0.5912 1.0000\n O O12 1.0000 0.1015 0.4999 0.7999 1.0000\n O O13 1.0000 0.6841 0.3008 0.3061 1.0000\n O O14 1.0000 0.6867 0.2925 0.7937 1.0000\n O O15 1.0000 0.3134 0.2067 0.5551 1.0000\n O O16 1.0000 0.2951 0.2070 0.0554 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Fe10O11F9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7024\n_cell_length_b 4.7101\n_cell_length_c 15.4762\n_cell_angle_alpha 89.8761\n_cell_angle_beta 89.7842\n_cell_angle_gamma 89.4847\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe10O11F9\n_chemical_formula_sum 'Fe10 O11 F9'\n_cell_volume 342.7623\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0391 0.0141 0.9937 1\n Fe Fe1 1 0.0101 0.9857 0.8060 1\n Fe Fe2 1 0.0267 0.9836 0.6020 1\n Fe Fe3 1 0.9989 0.9583 0.4006 1\n Fe Fe4 1 0.9943 0.9534 0.1974 1\n Fe Fe5 1 0.5025 0.4803 0.9042 1\n Fe Fe6 1 0.4959 0.5232 0.5044 1\n Fe Fe7 1 0.4834 0.5218 0.6893 1\n Fe Fe8 1 0.5043 0.5402 0.3017 1\n Fe Fe9 1 0.4771 0.5191 0.1013 1\n O O10 1 0.2127 0.7963 0.8977 1\n O O11 1 0.1911 0.8134 0.7046 1\n O O12 1 0.1926 0.8072 0.5006 1\n O O13 1 0.1800 0.7982 0.2993 1\n O O14 1 0.1900 0.8135 0.0967 1\n O O15 1 0.7031 0.7055 0.6005 1\n O O16 1 0.6851 0.6920 0.4026 1\n O O17 1 0.6802 0.6903 0.1981 1\n O O18 1 0.3198 0.3154 0.0018 1\n O O19 1 0.3045 0.3052 0.5987 1\n O O20 1 0.8136 0.1949 0.8981 1\n F F21 1 0.7068 0.7017 0.9999 1\n F F22 1 0.6932 0.6867 0.7992 1\n F F23 1 0.3128 0.3071 0.7973 1\n F F24 1 0.2969 0.2985 0.3994 1\n F F25 1 0.2898 0.2987 0.2013 1\n F F26 1 0.8044 0.1974 0.4987 1\n F F27 1 0.7999 0.2025 0.7046 1\n F F28 1 0.8001 0.2020 0.1002 1\n F F29 1 0.7909 0.1939 0.3000 1\n", + "output": "data_image0\n_chemical_formula_structural Fe10O11F8\n_chemical_formula_sum \"Fe10 O11 F8\"\n_cell_length_a 4.7024\n_cell_length_b 4.7101\n_cell_length_c 15.4762\n_cell_angle_alpha 89.8761\n_cell_angle_beta 89.7842\n_cell_angle_gamma 89.4847\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1.0000 0.0391 0.0141 0.9937 1.0000\n Fe Fe2 1.0000 0.0101 0.9857 0.8060 1.0000\n Fe Fe3 1.0000 0.0267 0.9836 0.6020 1.0000\n Fe Fe4 1.0000 0.9989 0.9583 0.4006 1.0000\n Fe Fe5 1.0000 0.9943 0.9534 0.1974 1.0000\n Fe Fe6 1.0000 0.5025 0.4803 0.9042 1.0000\n Fe Fe7 1.0000 0.4959 0.5232 0.5044 1.0000\n Fe Fe8 1.0000 0.4834 0.5218 0.6893 1.0000\n Fe Fe9 1.0000 0.5043 0.5402 0.3017 1.0000\n Fe Fe10 1.0000 0.4771 0.5191 0.1013 1.0000\n O O1 1.0000 0.2127 0.7963 0.8977 1.0000\n O O2 1.0000 0.1911 0.8134 0.7046 1.0000\n O O3 1.0000 0.1926 0.8072 0.5006 1.0000\n O O4 1.0000 0.1800 0.7982 0.2993 1.0000\n O O5 1.0000 0.1900 0.8135 0.0967 1.0000\n O O6 1.0000 0.7031 0.7055 0.6005 1.0000\n O O7 1.0000 0.6851 0.6920 0.4026 1.0000\n O O8 1.0000 0.6802 0.6903 0.1981 1.0000\n O O9 1.0000 0.3198 0.3154 0.0018 1.0000\n O O10 1.0000 0.3045 0.3052 0.5987 1.0000\n O O11 1.0000 0.8136 0.1949 0.8981 1.0000\n F F1 1.0000 0.7068 0.7017 0.9999 1.0000\n F F2 1.0000 0.3128 0.3071 0.7973 1.0000\n F F3 1.0000 0.2969 0.2985 0.3994 1.0000\n F F4 1.0000 0.2898 0.2987 0.2013 1.0000\n F F5 1.0000 0.8044 0.1974 0.4987 1.0000\n F F6 1.0000 0.7999 0.2025 0.7046 1.0000\n F F7 1.0000 0.8001 0.2020 0.1002 1.0000\n F F8 1.0000 0.7909 0.1939 0.3000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 9 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca9La5Br33\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.8115\n_cell_length_b 11.9263\n_cell_length_c 22.2418\n_cell_angle_alpha 98.4613\n_cell_angle_beta 100.9511\n_cell_angle_gamma 110.0389\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca9La5Br33\n_chemical_formula_sum 'Ca18 La10 Br66'\n_cell_volume 2812.3276\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9107 0.2359 0.9274 1\n Ca Ca1 1 0.3176 0.0812 0.9711 1\n Ca Ca2 1 0.4794 0.0182 0.1940 1\n Ca Ca3 1 0.8673 0.2622 0.3343 1\n Ca Ca4 1 0.2365 0.1455 0.3822 1\n Ca Ca5 1 0.6876 0.4021 0.5428 1\n Ca Ca6 1 0.0687 0.2578 0.5605 1\n Ca Ca7 1 0.7637 0.3482 0.1197 1\n Ca Ca8 1 0.1325 0.2025 0.1529 1\n Ca Ca9 1 0.8675 0.7975 0.8471 1\n Ca Ca10 1 0.2363 0.6518 0.8803 1\n Ca Ca11 1 0.9313 0.7422 0.4395 1\n Ca Ca12 1 0.3124 0.5979 0.4572 1\n Ca Ca13 1 0.7635 0.8545 0.6178 1\n Ca Ca14 1 0.1327 0.7378 0.6657 1\n Ca Ca15 1 0.5206 0.9818 0.8060 1\n Ca Ca16 1 0.6824 0.9188 0.0289 1\n Ca Ca17 1 0.0893 0.7641 0.0726 1\n La La18 1 0.3785 0.0474 0.5844 1\n La La19 1 0.1740 0.1365 0.7628 1\n La La20 1 0.8626 0.3563 0.7354 1\n La La21 1 0.6323 0.4555 0.9301 1\n La La22 1 0.4664 0.5441 0.6840 1\n La La23 1 0.5336 0.4559 0.3160 1\n La La24 1 0.3677 0.5445 0.0699 1\n La La25 1 0.1374 0.6437 0.2646 1\n La La26 1 0.8260 0.8635 0.2372 1\n La La27 1 0.6215 0.9526 0.4156 1\n Br Br28 1 0.7673 0.1379 0.7909 1\n Br Br29 1 0.9334 0.1380 0.6698 1\n Br Br30 1 0.6295 0.1990 0.9163 1\n Br Br31 1 0.7346 0.0491 0.1934 1\n Br Br32 1 0.1491 0.9923 0.6346 1\n Br Br33 1 0.0481 0.0640 0.8752 1\n Br Br34 1 0.6575 0.1966 0.6212 1\n Br Br35 1 0.4464 0.1880 0.7375 1\n Br Br36 1 0.8154 0.2247 0.4827 1\n Br Br37 1 0.5993 0.1222 0.3311 1\n Br Br38 1 0.4696 0.1172 0.4645 1\n Br Br39 1 0.1493 0.0517 0.4862 1\n Br Br40 1 0.3565 0.2766 0.8893 1\n Br Br41 1 0.8839 0.1769 0.0579 1\n Br Br42 1 0.8291 0.4572 0.8598 1\n Br Br43 1 0.5583 0.1074 0.0701 1\n Br Br44 1 0.9597 0.4426 0.6261 1\n Br Br45 1 0.2532 0.0470 0.0938 1\n Br Br46 1 0.3955 0.3080 0.5851 1\n Br Br47 1 0.9724 0.3662 0.2202 1\n Br Br48 1 0.3414 0.1933 0.2652 1\n Br Br49 1 0.6607 0.3212 0.2336 1\n Br Br50 1 0.0403 0.1330 0.2759 1\n Br Br51 1 0.2331 0.3502 0.6978 1\n Br Br52 1 0.7108 0.5048 0.6850 1\n Br Br53 1 0.0915 0.3604 0.8263 1\n Br Br54 1 0.7554 0.4604 0.4152 1\n Br Br55 1 0.5896 0.5724 0.8210 1\n Br Br56 1 0.4419 0.3865 0.4302 1\n Br Br57 1 0.8137 0.7238 0.9749 1\n Br Br58 1 0.4588 0.6073 0.9539 1\n Br Br59 1 0.1170 0.3222 0.4357 1\n Br Br60 1 0.1390 0.5372 0.9770 1\n Br Br61 1 0.8610 0.4628 0.0230 1\n Br Br62 1 0.8830 0.6778 0.5643 1\n Br Br63 1 0.5412 0.3927 0.0461 1\n Br Br64 1 0.1863 0.2762 0.0251 1\n Br Br65 1 0.5581 0.6135 0.5698 1\n Br Br66 1 0.4104 0.4276 0.1790 1\n Br Br67 1 0.2446 0.5396 0.5848 1\n Br Br68 1 0.9085 0.6396 0.1737 1\n Br Br69 1 0.2892 0.4952 0.3150 1\n Br Br70 1 0.7669 0.6498 0.3022 1\n Br Br71 1 0.9597 0.8670 0.7241 1\n Br Br72 1 0.3393 0.6788 0.7664 1\n Br Br73 1 0.6586 0.8067 0.7348 1\n Br Br74 1 0.0276 0.6338 0.7798 1\n Br Br75 1 0.6045 0.6920 0.4149 1\n Br Br76 1 0.7468 0.9530 0.9062 1\n Br Br77 1 0.0403 0.5574 0.3739 1\n Br Br78 1 0.4417 0.8926 0.9299 1\n Br Br79 1 0.1709 0.5428 0.1402 1\n Br Br80 1 0.1161 0.8231 0.9421 1\n Br Br81 1 0.6435 0.7234 0.1107 1\n Br Br82 1 0.8507 0.9483 0.5138 1\n Br Br83 1 0.5304 0.8828 0.5355 1\n Br Br84 1 0.4007 0.8778 0.6689 1\n Br Br85 1 0.1846 0.7753 0.5173 1\n Br Br86 1 0.5536 0.8120 0.2625 1\n Br Br87 1 0.3425 0.8034 0.3788 1\n Br Br88 1 0.9519 0.9360 0.1248 1\n Br Br89 1 0.8509 0.0077 0.3654 1\n Br Br90 1 0.2654 0.9509 0.8066 1\n Br Br91 1 0.3705 0.8010 0.0837 1\n Br Br92 1 0.0666 0.8620 0.3302 1\n Br Br93 1 0.2327 0.8620 0.2091 1\n", + "output": "data_image0\n_chemical_formula_structural Ca17La10Br66\n_chemical_formula_sum \"Ca17 La10 Br66\"\n_cell_length_a 11.8115\n_cell_length_b 11.9263\n_cell_length_c 22.2418\n_cell_angle_alpha 98.4613\n_cell_angle_beta 100.9511\n_cell_angle_gamma 110.0389\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.9107 0.2359 0.9274 1.0000\n Ca Ca2 1.0000 0.3176 0.0812 0.9711 1.0000\n Ca Ca3 1.0000 0.4794 0.0182 0.1940 1.0000\n Ca Ca4 1.0000 0.8673 0.2622 0.3343 1.0000\n Ca Ca5 1.0000 0.2365 0.1455 0.3822 1.0000\n Ca Ca6 1.0000 0.6876 0.4021 0.5428 1.0000\n Ca Ca7 1.0000 0.0687 0.2578 0.5605 1.0000\n Ca Ca8 1.0000 0.7637 0.3482 0.1197 1.0000\n Ca Ca9 1.0000 0.1325 0.2025 0.1529 1.0000\n Ca Ca10 1.0000 0.2363 0.6518 0.8803 1.0000\n Ca Ca11 1.0000 0.9313 0.7422 0.4395 1.0000\n Ca Ca12 1.0000 0.3124 0.5979 0.4572 1.0000\n Ca Ca13 1.0000 0.7635 0.8545 0.6178 1.0000\n Ca Ca14 1.0000 0.1327 0.7378 0.6657 1.0000\n Ca Ca15 1.0000 0.5206 0.9818 0.8060 1.0000\n Ca Ca16 1.0000 0.6824 0.9188 0.0289 1.0000\n Ca Ca17 1.0000 0.0893 0.7641 0.0726 1.0000\n La La1 1.0000 0.3785 0.0474 0.5844 1.0000\n La La2 1.0000 0.1740 0.1365 0.7628 1.0000\n La La3 1.0000 0.8626 0.3563 0.7354 1.0000\n La La4 1.0000 0.6323 0.4555 0.9301 1.0000\n La La5 1.0000 0.4664 0.5441 0.6840 1.0000\n La La6 1.0000 0.5336 0.4559 0.3160 1.0000\n La La7 1.0000 0.3677 0.5445 0.0699 1.0000\n La La8 1.0000 0.1374 0.6437 0.2646 1.0000\n La La9 1.0000 0.8260 0.8635 0.2372 1.0000\n La La10 1.0000 0.6215 0.9526 0.4156 1.0000\n Br Br1 1.0000 0.7673 0.1379 0.7909 1.0000\n Br Br2 1.0000 0.9334 0.1380 0.6698 1.0000\n Br Br3 1.0000 0.6295 0.1990 0.9163 1.0000\n Br Br4 1.0000 0.7346 0.0491 0.1934 1.0000\n Br Br5 1.0000 0.1491 0.9923 0.6346 1.0000\n Br Br6 1.0000 0.0481 0.0640 0.8752 1.0000\n Br Br7 1.0000 0.6575 0.1966 0.6212 1.0000\n Br Br8 1.0000 0.4464 0.1880 0.7375 1.0000\n Br Br9 1.0000 0.8154 0.2247 0.4827 1.0000\n Br Br10 1.0000 0.5993 0.1222 0.3311 1.0000\n Br Br11 1.0000 0.4696 0.1172 0.4645 1.0000\n Br Br12 1.0000 0.1493 0.0517 0.4862 1.0000\n Br Br13 1.0000 0.3565 0.2766 0.8893 1.0000\n Br Br14 1.0000 0.8839 0.1769 0.0579 1.0000\n Br Br15 1.0000 0.8291 0.4572 0.8598 1.0000\n Br Br16 1.0000 0.5583 0.1074 0.0701 1.0000\n Br Br17 1.0000 0.9597 0.4426 0.6261 1.0000\n Br Br18 1.0000 0.2532 0.0470 0.0938 1.0000\n Br Br19 1.0000 0.3955 0.3080 0.5851 1.0000\n Br Br20 1.0000 0.9724 0.3662 0.2202 1.0000\n Br Br21 1.0000 0.3414 0.1933 0.2652 1.0000\n Br Br22 1.0000 0.6607 0.3212 0.2336 1.0000\n Br Br23 1.0000 0.0403 0.1330 0.2759 1.0000\n Br Br24 1.0000 0.2331 0.3502 0.6978 1.0000\n Br Br25 1.0000 0.7108 0.5048 0.6850 1.0000\n Br Br26 1.0000 0.0915 0.3604 0.8263 1.0000\n Br Br27 1.0000 0.7554 0.4604 0.4152 1.0000\n Br Br28 1.0000 0.5896 0.5724 0.8210 1.0000\n Br Br29 1.0000 0.4419 0.3865 0.4302 1.0000\n Br Br30 1.0000 0.8137 0.7238 0.9749 1.0000\n Br Br31 1.0000 0.4588 0.6073 0.9539 1.0000\n Br Br32 1.0000 0.1170 0.3222 0.4357 1.0000\n Br Br33 1.0000 0.1390 0.5372 0.9770 1.0000\n Br Br34 1.0000 0.8610 0.4628 0.0230 1.0000\n Br Br35 1.0000 0.8830 0.6778 0.5643 1.0000\n Br Br36 1.0000 0.5412 0.3927 0.0461 1.0000\n Br Br37 1.0000 0.1863 0.2762 0.0251 1.0000\n Br Br38 1.0000 0.5581 0.6135 0.5698 1.0000\n Br Br39 1.0000 0.4104 0.4276 0.1790 1.0000\n Br Br40 1.0000 0.2446 0.5396 0.5848 1.0000\n Br Br41 1.0000 0.9085 0.6396 0.1737 1.0000\n Br Br42 1.0000 0.2892 0.4952 0.3150 1.0000\n Br Br43 1.0000 0.7669 0.6498 0.3022 1.0000\n Br Br44 1.0000 0.9597 0.8670 0.7241 1.0000\n Br Br45 1.0000 0.3393 0.6788 0.7664 1.0000\n Br Br46 1.0000 0.6586 0.8067 0.7348 1.0000\n Br Br47 1.0000 0.0276 0.6338 0.7798 1.0000\n Br Br48 1.0000 0.6045 0.6920 0.4149 1.0000\n Br Br49 1.0000 0.7468 0.9530 0.9062 1.0000\n Br Br50 1.0000 0.0403 0.5574 0.3739 1.0000\n Br Br51 1.0000 0.4417 0.8926 0.9299 1.0000\n Br Br52 1.0000 0.1709 0.5428 0.1402 1.0000\n Br Br53 1.0000 0.1161 0.8231 0.9421 1.0000\n Br Br54 1.0000 0.6435 0.7234 0.1107 1.0000\n Br Br55 1.0000 0.8507 0.9483 0.5138 1.0000\n Br Br56 1.0000 0.5304 0.8828 0.5355 1.0000\n Br Br57 1.0000 0.4007 0.8778 0.6689 1.0000\n Br Br58 1.0000 0.1846 0.7753 0.5173 1.0000\n Br Br59 1.0000 0.5536 0.8120 0.2625 1.0000\n Br Br60 1.0000 0.3425 0.8034 0.3788 1.0000\n Br Br61 1.0000 0.9519 0.9360 0.1248 1.0000\n Br Br62 1.0000 0.8509 0.0077 0.3654 1.0000\n Br Br63 1.0000 0.2654 0.9509 0.8066 1.0000\n Br Br64 1.0000 0.3705 0.8010 0.0837 1.0000\n Br Br65 1.0000 0.0666 0.8620 0.3302 1.0000\n Br Br66 1.0000 0.2327 0.8620 0.2091 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4766\n_cell_length_b 3.4766\n_cell_length_c 26.9173\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSe2\n_chemical_formula_sum 'Ta4 Se8'\n_cell_volume 281.7553\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.6667 0.3333 0.3733 1\n Ta Ta1 1 0.3333 0.6667 0.8733 1\n Ta Ta2 1 0.6667 0.3333 0.1221 1\n Ta Ta3 1 0.3333 0.6667 0.6221 1\n Se Se4 1 0.6667 0.3333 0.9352 1\n Se Se5 1 0.3333 0.6667 0.4352 1\n Se Se6 1 0.6667 0.3333 0.8114 1\n Se Se7 1 0.3333 0.6667 0.3114 1\n Se Se8 1 -0.0000 -0.0000 0.0602 1\n Se Se9 1 -0.0000 -0.0000 0.5602 1\n Se Se10 1 -0.0000 0.0000 0.1838 1\n Se Se11 1 -0.0000 -0.0000 0.6838 1\n", + "output": "data_image0\n_chemical_formula_structural Ta4Se7\n_chemical_formula_sum \"Ta4 Se7\"\n_cell_length_a 3.4766\n_cell_length_b 3.4766\n_cell_length_c 26.9173\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1.0000 0.6667 0.3333 0.3733 1.0000\n Ta Ta2 1.0000 0.3333 0.6667 0.8733 1.0000\n Ta Ta3 1.0000 0.6667 0.3333 0.1221 1.0000\n Ta Ta4 1.0000 0.3333 0.6667 0.6221 1.0000\n Se Se1 1.0000 0.6667 0.3333 0.9352 1.0000\n Se Se2 1.0000 0.3333 0.6667 0.4352 1.0000\n Se Se3 1.0000 0.6667 0.3333 0.8114 1.0000\n Se Se4 1.0000 0.3333 0.6667 0.3114 1.0000\n Se Se5 1.0000 0.0000 0.0000 0.0602 1.0000\n Se Se6 1.0000 0.0000 0.0000 0.5602 1.0000\n Se Se7 1.0000 0.0000 0.0000 0.1838 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4TiCo3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9264\n_cell_length_b 5.9438\n_cell_length_c 8.3616\n_cell_angle_alpha 89.4203\n_cell_angle_beta 89.7390\n_cell_angle_gamma 91.0403\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiCo3O8\n_chemical_formula_sum 'Li8 Ti2 Co6 O16'\n_cell_volume 294.4704\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5000 0.5000 0.0000 1\n Li Li1 1 0.0000 1.0000 0.5000 1\n Li Li2 1 0.2499 0.2503 0.2486 1\n Li Li3 1 0.7501 0.7497 0.7514 1\n Li Li4 1 0.2528 0.7527 0.7494 1\n Li Li5 1 0.7472 0.2473 0.2506 1\n Li Li6 1 0.0000 0.5000 0.0000 1\n Li Li7 1 0.5000 0.0000 0.5000 1\n Ti Ti8 1 0.0000 0.0000 1.0000 1\n Ti Ti9 1 0.5000 0.5000 0.5000 1\n Co Co10 1 0.2524 0.7507 0.2497 1\n Co Co11 1 0.7476 0.2493 0.7503 1\n Co Co12 1 0.5000 0.0000 0.0000 1\n Co Co13 1 0.2473 0.2511 0.7487 1\n Co Co14 1 0.7527 0.7489 0.2513 1\n Co Co15 1 0.0000 0.5000 0.5000 1\n O O16 1 0.0176 0.5196 0.2653 1\n O O17 1 0.5082 0.0214 0.7680 1\n O O18 1 0.4918 0.9786 0.2320 1\n O O19 1 0.9824 0.4804 0.7347 1\n O O20 1 0.2543 0.7749 0.9999 1\n O O21 1 0.7369 0.2633 0.5015 1\n O O22 1 0.2631 0.7367 0.4985 1\n O O23 1 0.7457 0.2251 0.0001 1\n O O24 1 0.2549 0.2666 0.5007 1\n O O25 1 0.7696 0.7582 0.0035 1\n O O26 1 0.4968 0.5042 0.2631 1\n O O27 1 0.9932 0.0050 0.7628 1\n O O28 1 0.2304 0.2418 0.9965 1\n O O29 1 0.7451 0.7334 0.4993 1\n O O30 1 0.0068 0.9950 0.2372 1\n O O31 1 0.5032 0.4958 0.7369 1\n", + "output": "data_image0\n_chemical_formula_structural Li7Ti2Co6O16\n_chemical_formula_sum \"Li7 Ti2 Co6 O16\"\n_cell_length_a 5.9264\n_cell_length_b 5.9438\n_cell_length_c 8.3616\n_cell_angle_alpha 89.4203\n_cell_angle_beta 89.7390\n_cell_angle_gamma 91.0403\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.5000 0.5000 1e-06 1.0000\n Li Li2 1.0000 0.0000 1.0000 0.5000 1.0000\n Li Li3 1.0000 0.2499 0.2503 0.2486 1.0000\n Li Li4 1.0000 0.7501 0.7497 0.7514 1.0000\n Li Li5 1.0000 0.2528 0.7527 0.7494 1.0000\n Li Li6 1.0000 0.0000 0.5000 3e-06 1.0000\n Li Li7 1.0000 0.5000 0.0000 0.5000 1.0000\n Ti Ti1 1.0000 0.0000 0.0000 1.0000 1.0000\n Ti Ti2 1.0000 0.5000 0.5000 0.5000 1.0000\n Co Co1 1.0000 0.2524 0.7507 0.2497 1.0000\n Co Co2 1.0000 0.7476 0.2493 0.7503 1.0000\n Co Co3 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co4 1.0000 0.2473 0.2511 0.7487 1.0000\n Co Co5 1.0000 0.7527 0.7489 0.2513 1.0000\n Co Co6 1.0000 0.0000 0.5000 0.5000 1.0000\n O O1 1.0000 0.0176 0.5196 0.2653 1.0000\n O O2 1.0000 0.5082 0.0214 0.7680 1.0000\n O O3 1.0000 0.4918 0.9786 0.2320 1.0000\n O O4 1.0000 0.9824 0.4804 0.7347 1.0000\n O O5 1.0000 0.2543 0.7749 0.9999 1.0000\n O O6 1.0000 0.7369 0.2633 0.5015 1.0000\n O O7 1.0000 0.2631 0.7367 0.4985 1.0000\n O O8 1.0000 0.7457 0.2251 0.0001 1.0000\n O O9 1.0000 0.2549 0.2666 0.5007 1.0000\n O O10 1.0000 0.7696 0.7582 0.0035 1.0000\n O O11 1.0000 0.4968 0.5042 0.2631 1.0000\n O O12 1.0000 0.9932 0.0050 0.7628 1.0000\n O O13 1.0000 0.2304 0.2418 0.9965 1.0000\n O O14 1.0000 0.7451 0.7334 0.4993 1.0000\n O O15 1.0000 0.0068 0.9950 0.2372 1.0000\n O O16 1.0000 0.5032 0.4958 0.7369 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_YAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9109\n_cell_length_b 5.9109\n_cell_length_c 5.9109\n_cell_angle_alpha 106.5587\n_cell_angle_beta 106.5587\n_cell_angle_gamma 115.4679\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAsO4\n_chemical_formula_sum 'Y2 As2 O8'\n_cell_volume 157.6557\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.3750 0.6250 0.7500 1\n Y Y1 1 0.6250 0.3750 0.2500 1\n As As2 1 0.8750 0.1250 0.7500 1\n As As3 1 0.1250 0.8750 0.2500 1\n O O4 1 0.3000 0.2318 0.4318 1\n O O5 1 0.8682 0.3000 0.5682 1\n O O6 1 0.2318 0.3000 0.9318 1\n O O7 1 0.3000 0.8682 0.0682 1\n O O8 1 0.1318 0.7000 0.4318 1\n O O9 1 0.7000 0.7682 0.5682 1\n O O10 1 0.7000 0.1318 0.9318 1\n O O11 1 0.7682 0.7000 0.0682 1\n", + "output": "data_image0\n_chemical_formula_structural Y2AsO8\n_chemical_formula_sum \"Y2 As1 O8\"\n_cell_length_a 5.9109\n_cell_length_b 5.9109\n_cell_length_c 5.9109\n_cell_angle_alpha 106.5587\n_cell_angle_beta 106.5587\n_cell_angle_gamma 115.4679\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1.0000 0.3750 0.6250 0.7500 1.0000\n Y Y2 1.0000 0.6250 0.3750 0.2500 1.0000\n As As1 1.0000 0.8750 0.1250 0.7500 1.0000\n O O1 1.0000 0.3000 0.2318 0.4318 1.0000\n O O2 1.0000 0.8682 0.3000 0.5682 1.0000\n O O3 1.0000 0.2318 0.3000 0.9318 1.0000\n O O4 1.0000 0.3000 0.8682 0.0682 1.0000\n O O5 1.0000 0.1318 0.7000 0.4318 1.0000\n O O6 1.0000 0.7000 0.7682 0.5682 1.0000\n O O7 1.0000 0.7000 0.1318 0.9318 1.0000\n O O8 1.0000 0.7682 0.7000 0.0682 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 17 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiFe2F5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0471\n_cell_length_b 8.8578\n_cell_length_c 6.3156\n_cell_angle_alpha 91.0853\n_cell_angle_beta 101.2529\n_cell_angle_gamma 105.9095\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe2F5\n_chemical_formula_sum 'Li4 Fe8 F20'\n_cell_volume 423.3561\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4392 0.7942 0.2089 1\n Li Li1 1 0.1672 0.3070 0.2113 1\n Li Li2 1 0.8328 0.6930 0.7887 1\n Li Li3 1 0.5608 0.2058 0.7911 1\n Fe Fe4 1 0.7942 0.5458 0.1869 1\n Fe Fe5 1 0.7928 0.0416 0.1699 1\n Fe Fe6 1 0.5832 0.3399 0.3937 1\n Fe Fe7 1 0.1144 0.8545 0.3927 1\n Fe Fe8 1 0.8856 0.1455 0.6073 1\n Fe Fe9 1 0.4168 0.6601 0.6063 1\n Fe Fe10 1 0.2072 0.9584 0.8301 1\n Fe Fe11 1 0.2058 0.4542 0.8131 1\n F F12 1 0.7690 0.7437 0.0018 1\n F F13 1 0.7320 0.2540 0.0016 1\n F F14 1 0.2680 0.7460 0.9984 1\n F F15 1 0.2311 0.2563 0.9982 1\n F F16 1 0.5768 0.5593 0.2223 1\n F F17 1 0.8668 0.8691 0.3918 1\n F F18 1 0.5719 0.0467 0.2189 1\n F F19 1 0.8273 0.3260 0.3847 1\n F F20 1 0.0333 0.5531 0.2328 1\n F F21 1 0.3452 0.8307 0.3979 1\n F F22 1 0.0370 0.0593 0.2174 1\n F F23 1 0.3539 0.3810 0.4043 1\n F F24 1 0.6461 0.6190 0.5957 1\n F F25 1 0.9630 0.9407 0.7826 1\n F F26 1 0.6548 0.1693 0.6021 1\n F F27 1 0.9667 0.4469 0.7672 1\n F F28 1 0.1727 0.6740 0.6153 1\n F F29 1 0.4281 0.9533 0.7811 1\n F F30 1 0.1332 0.1309 0.6082 1\n F F31 1 0.4232 0.4407 0.7777 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe8F19\n_chemical_formula_sum \"Li4 Fe8 F19\"\n_cell_length_a 8.0471\n_cell_length_b 8.8578\n_cell_length_c 6.3156\n_cell_angle_alpha 91.0853\n_cell_angle_beta 101.2529\n_cell_angle_gamma 105.9095\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4392 0.7942 0.2089 1.0000\n Li Li2 1.0000 0.1672 0.3070 0.2113 1.0000\n Li Li3 1.0000 0.8328 0.6930 0.7887 1.0000\n Li Li4 1.0000 0.5608 0.2058 0.7911 1.0000\n Fe Fe1 1.0000 0.7942 0.5458 0.1869 1.0000\n Fe Fe2 1.0000 0.7928 0.0416 0.1699 1.0000\n Fe Fe3 1.0000 0.5832 0.3399 0.3937 1.0000\n Fe Fe4 1.0000 0.1144 0.8545 0.3927 1.0000\n Fe Fe5 1.0000 0.8856 0.1455 0.6073 1.0000\n Fe Fe6 1.0000 0.4168 0.6601 0.6063 1.0000\n Fe Fe7 1.0000 0.2072 0.9584 0.8301 1.0000\n Fe Fe8 1.0000 0.2058 0.4542 0.8131 1.0000\n F F1 1.0000 0.7690 0.7437 0.0018 1.0000\n F F2 1.0000 0.7320 0.2540 0.0016 1.0000\n F F3 1.0000 0.2680 0.7460 0.9984 1.0000\n F F4 1.0000 0.2310 0.2563 0.9982 1.0000\n F F5 1.0000 0.5768 0.5593 0.2223 1.0000\n F F6 1.0000 0.5719 0.0467 0.2189 1.0000\n F F7 1.0000 0.8273 0.3260 0.3847 1.0000\n F F8 1.0000 0.0333 0.5531 0.2328 1.0000\n F F9 1.0000 0.3452 0.8307 0.3979 1.0000\n F F10 1.0000 0.0370 0.0593 0.2174 1.0000\n F F11 1.0000 0.3539 0.3810 0.4043 1.0000\n F F12 1.0000 0.6461 0.6190 0.5957 1.0000\n F F13 1.0000 0.9630 0.9407 0.7826 1.0000\n F F14 1.0000 0.6548 0.1693 0.6021 1.0000\n F F15 1.0000 0.9667 0.4469 0.7672 1.0000\n F F16 1.0000 0.1727 0.6740 0.6153 1.0000\n F F17 1.0000 0.4281 0.9533 0.7811 1.0000\n F F18 1.0000 0.1332 0.1309 0.6082 1.0000\n F F19 1.0000 0.4232 0.4407 0.7777 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 34 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_NdFeC6N6O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.1837\n_cell_length_b 7.4465\n_cell_length_c 7.9557\n_cell_angle_alpha 62.1214\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdFeC6N6O5\n_chemical_formula_sum 'Nd2 Fe2 C12 N12 O10'\n_cell_volume 690.3818\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.2500 0.3224 0.3541 1\n Nd Nd1 1 0.7500 0.6776 0.6459 1\n Fe Fe2 1 0.5000 0.0000 0.0000 1\n Fe Fe3 1 0.0000 0.0000 0.0000 1\n C C4 1 0.4183 0.7567 0.1162 1\n C C5 1 0.4184 0.1257 0.1174 1\n C C6 1 0.4195 0.1175 0.7664 1\n C C7 1 0.9183 0.2433 0.8838 1\n C C8 1 0.9184 0.8743 0.8826 1\n C C9 1 0.9195 0.8825 0.2336 1\n C C10 1 0.5817 0.2433 0.8838 1\n C C11 1 0.5816 0.8743 0.8826 1\n C C12 1 0.5805 0.8825 0.2336 1\n C C13 1 0.0817 0.7567 0.1162 1\n C C14 1 0.0816 0.1257 0.1174 1\n C C15 1 0.0805 0.1175 0.7664 1\n N N16 1 0.3672 0.6119 0.1895 1\n N N17 1 0.3675 0.1962 0.1916 1\n N N18 1 0.3711 0.1876 0.6268 1\n N N19 1 0.8672 0.3881 0.8105 1\n N N20 1 0.8675 0.8038 0.8084 1\n N N21 1 0.8711 0.8124 0.3732 1\n N N22 1 0.6328 0.3881 0.8105 1\n N N23 1 0.6325 0.8038 0.8084 1\n N N24 1 0.6289 0.8124 0.3732 1\n N N25 1 0.1328 0.6119 0.1895 1\n N N26 1 0.1325 0.1962 0.1916 1\n N N27 1 0.1289 0.1876 0.6268 1\n O O28 1 0.2500 0.5803 0.8366 1\n O O29 1 0.2500 0.8907 0.5136 1\n O O30 1 0.2500 0.6015 0.5106 1\n O O31 1 0.7500 0.4197 0.1634 1\n O O32 1 0.7500 0.1093 0.4864 1\n O O33 1 0.7500 0.3985 0.4894 1\n O O34 1 0.3328 0.6338 0.7304 1\n O O35 1 0.8328 0.3662 0.2696 1\n O O36 1 0.6672 0.3662 0.2696 1\n O O37 1 0.1672 0.6338 0.7304 1\n", + "output": "data_image0\n_chemical_formula_structural Nd2Fe2C12N12O9\n_chemical_formula_sum \"Nd2 Fe2 C12 N12 O9\"\n_cell_length_a 13.1837\n_cell_length_b 7.4465\n_cell_length_c 7.9557\n_cell_angle_alpha 62.1214\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1.0000 0.2500 0.3224 0.3541 1.0000\n Nd Nd2 1.0000 0.7500 0.6776 0.6459 1.0000\n Fe Fe1 1.0000 0.5000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.0000 0.0000 0.0000 1.0000\n C C1 1.0000 0.4183 0.7567 0.1162 1.0000\n C C2 1.0000 0.4184 0.1257 0.1174 1.0000\n C C3 1.0000 0.4195 0.1175 0.7664 1.0000\n C C4 1.0000 0.9183 0.2433 0.8838 1.0000\n C C5 1.0000 0.9184 0.8743 0.8826 1.0000\n C C6 1.0000 0.9195 0.8825 0.2336 1.0000\n C C7 1.0000 0.5817 0.2433 0.8838 1.0000\n C C8 1.0000 0.5816 0.8743 0.8826 1.0000\n C C9 1.0000 0.5805 0.8825 0.2336 1.0000\n C C10 1.0000 0.0817 0.7567 0.1162 1.0000\n C C11 1.0000 0.0816 0.1257 0.1174 1.0000\n C C12 1.0000 0.0805 0.1175 0.7664 1.0000\n N N1 1.0000 0.3672 0.6119 0.1895 1.0000\n N N2 1.0000 0.3675 0.1962 0.1916 1.0000\n N N3 1.0000 0.3711 0.1876 0.6268 1.0000\n N N4 1.0000 0.8672 0.3881 0.8105 1.0000\n N N5 1.0000 0.8675 0.8038 0.8084 1.0000\n N N6 1.0000 0.8711 0.8124 0.3732 1.0000\n N N7 1.0000 0.6328 0.3881 0.8105 1.0000\n N N8 1.0000 0.6325 0.8038 0.8084 1.0000\n N N9 1.0000 0.6289 0.8124 0.3732 1.0000\n N N10 1.0000 0.1328 0.6119 0.1895 1.0000\n N N11 1.0000 0.1325 0.1962 0.1916 1.0000\n N N12 1.0000 0.1289 0.1876 0.6268 1.0000\n O O1 1.0000 0.2500 0.5803 0.8366 1.0000\n O O2 1.0000 0.2500 0.8907 0.5136 1.0000\n O O3 1.0000 0.2500 0.6015 0.5106 1.0000\n O O4 1.0000 0.7500 0.4197 0.1634 1.0000\n O O5 1.0000 0.7500 0.1093 0.4864 1.0000\n O O6 1.0000 0.7500 0.3985 0.4894 1.0000\n O O7 1.0000 0.8328 0.3662 0.2696 1.0000\n O O8 1.0000 0.6672 0.3662 0.2696 1.0000\n O O9 1.0000 0.1672 0.6338 0.7304 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li8MnFe7(BO3)8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2319\n_cell_length_b 6.0279\n_cell_length_c 16.0926\n_cell_angle_alpha 81.4842\n_cell_angle_beta 89.5305\n_cell_angle_gamma 88.9218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li8MnFe7(BO3)8\n_chemical_formula_sum 'Li8 Mn1 Fe7 B8 O24'\n_cell_volume 501.8295\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8477 0.0661 0.3890 1\n Li Li1 1 0.1512 0.4357 0.1110 1\n Li Li2 1 0.6532 0.1826 0.8610 1\n Li Li3 1 0.3490 0.3163 0.6393 1\n Li Li4 1 0.6523 0.6871 0.3586 1\n Li Li5 1 0.3486 0.8132 0.1412 1\n Li Li6 1 0.8492 0.5640 0.8912 1\n Li Li7 1 0.1498 0.9343 0.6091 1\n Mn Mn8 1 0.1684 0.0271 0.7899 1\n Fe Fe9 1 0.6627 0.2774 0.0402 1\n Fe Fe10 1 0.3377 0.2222 0.4599 1\n Fe Fe11 1 0.1640 0.5228 0.2927 1\n Fe Fe12 1 0.8211 0.4747 0.7103 1\n Fe Fe13 1 0.6735 0.7754 0.5389 1\n Fe Fe14 1 0.8370 0.9768 0.2074 1\n Fe Fe15 1 0.3243 0.7224 0.9615 1\n B B16 1 0.3289 0.0388 0.2969 1\n B B17 1 0.8301 0.2875 0.5463 1\n B B18 1 0.6709 0.4617 0.2030 1\n B B19 1 0.1728 0.2125 0.9544 1\n B B20 1 0.8275 0.7869 0.0466 1\n B B21 1 0.3296 0.5350 0.7967 1\n B B22 1 0.1735 0.7128 0.4535 1\n B B23 1 0.6685 0.9649 0.7019 1\n O O24 1 0.5899 0.0130 0.3082 1\n O O25 1 0.1834 0.1689 0.3456 1\n O O26 1 0.7059 0.1745 0.4888 1\n O O27 1 0.2941 0.3275 0.0115 1\n O O28 1 0.7863 0.0807 0.7595 1\n O O29 1 0.8164 0.3309 0.1544 1\n O O30 1 0.3199 0.0805 0.9072 1\n O O31 1 0.0901 0.2621 0.5571 1\n O O32 1 0.4101 0.4873 0.1917 1\n O O33 1 0.9126 0.2366 0.9425 1\n O O34 1 0.6871 0.4202 0.5946 1\n O O35 1 0.2056 0.4219 0.7400 1\n O O36 1 0.7952 0.5749 0.2600 1\n O O37 1 0.3159 0.5811 0.4046 1\n O O38 1 0.0894 0.7647 0.0583 1\n O O39 1 0.5899 0.5128 0.8086 1\n O O40 1 0.9124 0.7367 0.4423 1\n O O41 1 0.6845 0.9188 0.0951 1\n O O42 1 0.1866 0.6670 0.8459 1\n O O43 1 0.2047 0.9256 0.2396 1\n O O44 1 0.7066 0.6721 0.9901 1\n O O45 1 0.2959 0.8259 0.5103 1\n O O46 1 0.8166 0.8303 0.6552 1\n O O47 1 0.4090 0.9877 0.6883 1\n", + "output": "data_image0\n_chemical_formula_structural Li8MnFe7B8O23\n_chemical_formula_sum \"Li8 Mn1 Fe7 B8 O23\"\n_cell_length_a 5.2319\n_cell_length_b 6.0279\n_cell_length_c 16.0926\n_cell_angle_alpha 81.4842\n_cell_angle_beta 89.5305\n_cell_angle_gamma 88.9218\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8477 0.0661 0.3890 1.0000\n Li Li2 1.0000 0.1512 0.4357 0.1110 1.0000\n Li Li3 1.0000 0.6532 0.1826 0.8610 1.0000\n Li Li4 1.0000 0.3490 0.3163 0.6393 1.0000\n Li Li5 1.0000 0.6523 0.6871 0.3586 1.0000\n Li Li6 1.0000 0.3486 0.8132 0.1412 1.0000\n Li Li7 1.0000 0.8492 0.5640 0.8912 1.0000\n Li Li8 1.0000 0.1498 0.9343 0.6091 1.0000\n Mn Mn1 1.0000 0.1684 0.0271 0.7899 1.0000\n Fe Fe1 1.0000 0.6627 0.2774 0.0402 1.0000\n Fe Fe2 1.0000 0.3377 0.2222 0.4599 1.0000\n Fe Fe3 1.0000 0.1640 0.5228 0.2927 1.0000\n Fe Fe4 1.0000 0.8211 0.4747 0.7103 1.0000\n Fe Fe5 1.0000 0.6735 0.7754 0.5389 1.0000\n Fe Fe6 1.0000 0.8370 0.9768 0.2074 1.0000\n Fe Fe7 1.0000 0.3243 0.7224 0.9615 1.0000\n B B1 1.0000 0.3289 0.0388 0.2969 1.0000\n B B2 1.0000 0.8301 0.2875 0.5463 1.0000\n B B3 1.0000 0.6709 0.4617 0.2030 1.0000\n B B4 1.0000 0.1728 0.2125 0.9544 1.0000\n B B5 1.0000 0.8275 0.7869 0.0466 1.0000\n B B6 1.0000 0.3296 0.5350 0.7967 1.0000\n B B7 1.0000 0.1735 0.7128 0.4535 1.0000\n B B8 1.0000 0.6685 0.9649 0.7019 1.0000\n O O1 1.0000 0.5899 0.0130 0.3082 1.0000\n O O2 1.0000 0.1834 0.1689 0.3456 1.0000\n O O3 1.0000 0.2941 0.3275 0.0115 1.0000\n O O4 1.0000 0.7863 0.0807 0.7595 1.0000\n O O5 1.0000 0.8164 0.3309 0.1544 1.0000\n O O6 1.0000 0.3199 0.0805 0.9072 1.0000\n O O7 1.0000 0.0901 0.2621 0.5571 1.0000\n O O8 1.0000 0.4101 0.4873 0.1917 1.0000\n O O9 1.0000 0.9126 0.2366 0.9425 1.0000\n O O10 1.0000 0.6871 0.4202 0.5946 1.0000\n O O11 1.0000 0.2056 0.4219 0.7400 1.0000\n O O12 1.0000 0.7952 0.5749 0.2600 1.0000\n O O13 1.0000 0.3159 0.5811 0.4046 1.0000\n O O14 1.0000 0.0894 0.7647 0.0583 1.0000\n O O15 1.0000 0.5899 0.5128 0.8086 1.0000\n O O16 1.0000 0.9124 0.7367 0.4423 1.0000\n O O17 1.0000 0.6845 0.9188 0.0951 1.0000\n O O18 1.0000 0.1866 0.6670 0.8459 1.0000\n O O19 1.0000 0.2047 0.9256 0.2396 1.0000\n O O20 1.0000 0.7066 0.6721 0.9901 1.0000\n O O21 1.0000 0.2959 0.8259 0.5103 1.0000\n O O22 1.0000 0.8166 0.8303 0.6552 1.0000\n O O23 1.0000 0.4090 0.9877 0.6883 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 29 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Mn3(BO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2257\n_cell_length_b 5.8668\n_cell_length_c 13.4365\n_cell_angle_alpha 96.5810\n_cell_angle_beta 91.2899\n_cell_angle_gamma 112.3858\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3(BO3)3\n_chemical_formula_sum 'Li4 Mn6 B6 O18'\n_cell_volume 377.4021\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8148 0.4692 0.1278 1\n Li Li1 1 0.4750 0.7766 0.4609 1\n Li Li2 1 0.5250 0.2234 0.5391 1\n Li Li3 1 0.1852 0.5308 0.8722 1\n Mn Mn4 1 0.3641 0.5103 0.2561 1\n Mn Mn5 1 0.0127 0.8372 0.5912 1\n Mn Mn6 1 0.6766 0.1553 0.9170 1\n Mn Mn7 1 0.3234 0.8447 0.0830 1\n Mn Mn8 1 0.9873 0.1628 0.4088 1\n Mn Mn9 1 0.6359 0.4897 0.7439 1\n B B10 1 0.2437 0.2913 0.0342 1\n B B11 1 0.9079 0.6174 0.3615 1\n B B12 1 0.5743 0.9521 0.6905 1\n B B13 1 0.4257 0.0479 0.3095 1\n B B14 1 0.0921 0.3826 0.6385 1\n B B15 1 0.7563 0.7087 0.9658 1\n O O16 1 0.4695 0.2201 0.0489 1\n O O17 1 0.1365 0.5519 0.3791 1\n O O18 1 0.7585 0.5392 0.2706 1\n O O19 1 0.4368 0.8993 0.5971 1\n O O20 1 0.1872 0.4382 0.1146 1\n O O21 1 0.8449 0.7648 0.4382 1\n O O22 1 0.5600 0.1364 0.7629 1\n O O23 1 0.7551 0.8356 0.7127 1\n O O24 1 0.9031 0.7615 0.0557 1\n O O25 1 0.0969 0.2385 0.9443 1\n O O26 1 0.2449 0.1644 0.2873 1\n O O27 1 0.4400 0.8636 0.2371 1\n O O28 1 0.1551 0.2352 0.5618 1\n O O29 1 0.8128 0.5618 0.8854 1\n O O30 1 0.5632 0.1007 0.4029 1\n O O31 1 0.2415 0.4608 0.7294 1\n O O32 1 0.8635 0.4481 0.6209 1\n O O33 1 0.5305 0.7799 0.9511 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Mn6B6O17\n_chemical_formula_sum \"Li4 Mn6 B6 O17\"\n_cell_length_a 5.2257\n_cell_length_b 5.8668\n_cell_length_c 13.4365\n_cell_angle_alpha 96.5810\n_cell_angle_beta 91.2899\n_cell_angle_gamma 112.3858\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8148 0.4692 0.1278 1.0000\n Li Li2 1.0000 0.4750 0.7766 0.4609 1.0000\n Li Li3 1.0000 0.5250 0.2234 0.5391 1.0000\n Li Li4 1.0000 0.1852 0.5308 0.8722 1.0000\n Mn Mn1 1.0000 0.3641 0.5103 0.2561 1.0000\n Mn Mn2 1.0000 0.0127 0.8372 0.5912 1.0000\n Mn Mn3 1.0000 0.6766 0.1553 0.9170 1.0000\n Mn Mn4 1.0000 0.3234 0.8447 0.0830 1.0000\n Mn Mn5 1.0000 0.9873 0.1628 0.4088 1.0000\n Mn Mn6 1.0000 0.6359 0.4897 0.7439 1.0000\n B B1 1.0000 0.2437 0.2913 0.0342 1.0000\n B B2 1.0000 0.9079 0.6174 0.3615 1.0000\n B B3 1.0000 0.5743 0.9521 0.6905 1.0000\n B B4 1.0000 0.4257 0.0479 0.3095 1.0000\n B B5 1.0000 0.0921 0.3826 0.6385 1.0000\n B B6 1.0000 0.7563 0.7087 0.9658 1.0000\n O O1 1.0000 0.4695 0.2201 0.0489 1.0000\n O O2 1.0000 0.1365 0.5519 0.3791 1.0000\n O O3 1.0000 0.7585 0.5392 0.2706 1.0000\n O O4 1.0000 0.4368 0.8993 0.5971 1.0000\n O O5 1.0000 0.1872 0.4382 0.1146 1.0000\n O O6 1.0000 0.8449 0.7648 0.4382 1.0000\n O O7 1.0000 0.5600 0.1364 0.7629 1.0000\n O O8 1.0000 0.7551 0.8356 0.7127 1.0000\n O O9 1.0000 0.9031 0.7615 0.0557 1.0000\n O O10 1.0000 0.0969 0.2385 0.9443 1.0000\n O O11 1.0000 0.2449 0.1644 0.2873 1.0000\n O O12 1.0000 0.4400 0.8636 0.2371 1.0000\n O O13 1.0000 0.1551 0.2352 0.5618 1.0000\n O O14 1.0000 0.5632 0.1007 0.4029 1.0000\n O O15 1.0000 0.2415 0.4608 0.7294 1.0000\n O O16 1.0000 0.8635 0.4481 0.6209 1.0000\n O O17 1.0000 0.5305 0.7799 0.9511 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 19 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Mn12O7F17\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8426\n_cell_length_b 5.8224\n_cell_length_c 15.8211\n_cell_angle_alpha 88.8196\n_cell_angle_beta 89.2343\n_cell_angle_gamma 84.7996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn12O7F17\n_chemical_formula_sum 'Mn12 O7 F17'\n_cell_volume 444.1245\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0030 0.8231 0.4168 1\n Mn Mn1 1 0.9679 0.1665 0.2452 1\n Mn Mn2 1 0.0042 0.8464 0.0843 1\n Mn Mn3 1 0.9949 0.8489 0.7467 1\n Mn Mn4 1 0.9918 0.1830 0.5832 1\n Mn Mn5 1 0.9900 0.1707 0.9047 1\n Mn Mn6 1 0.4898 0.6488 0.5955 1\n Mn Mn7 1 0.4915 0.6727 0.9269 1\n Mn Mn8 1 0.5053 0.6479 0.2570 1\n Mn Mn9 1 0.4929 0.3365 0.0842 1\n Mn Mn10 1 0.4911 0.3493 0.4070 1\n Mn Mn11 1 0.5132 0.3485 0.7470 1\n O O12 1 0.7777 0.1129 0.1338 1\n O O13 1 0.7762 0.1113 0.7959 1\n O O14 1 0.7177 0.3929 0.3089 1\n O O15 1 0.7073 0.3953 0.6427 1\n O O16 1 0.2750 0.6091 0.0366 1\n O O17 1 0.2865 0.6095 0.3573 1\n O O18 1 0.2664 0.6096 0.6966 1\n F F19 1 0.7633 0.8903 0.3072 1\n F F20 1 0.7769 0.8902 0.6378 1\n F F21 1 0.7866 0.8866 0.9744 1\n F F22 1 0.7570 0.1216 0.4684 1\n F F23 1 0.7350 0.6184 0.1500 1\n F F24 1 0.7232 0.6204 0.4880 1\n F F25 1 0.7504 0.6184 0.8159 1\n F F26 1 0.7314 0.3820 0.9805 1\n F F27 1 0.2731 0.3720 0.1905 1\n F F28 1 0.2670 0.3837 0.5144 1\n F F29 1 0.3008 0.3792 0.8566 1\n F F30 1 0.2350 0.8749 0.1962 1\n F F31 1 0.2379 0.8810 0.5317 1\n F F32 1 0.2137 0.1096 0.3562 1\n F F33 1 0.2409 0.1045 0.0187 1\n F F34 1 0.2281 0.8813 0.8529 1\n F F35 1 0.2374 0.1030 0.6904 1\n", + "output": "data_image0\n_chemical_formula_structural Mn12O7F16\n_chemical_formula_sum \"Mn12 O7 F16\"\n_cell_length_a 4.8426\n_cell_length_b 5.8224\n_cell_length_c 15.8211\n_cell_angle_alpha 88.8196\n_cell_angle_beta 89.2343\n_cell_angle_gamma 84.7996\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1.0000 0.0030 0.8231 0.4168 1.0000\n Mn Mn2 1.0000 0.9679 0.1665 0.2452 1.0000\n Mn Mn3 1.0000 0.0042 0.8464 0.0843 1.0000\n Mn Mn4 1.0000 0.9949 0.8489 0.7467 1.0000\n Mn Mn5 1.0000 0.9918 0.1830 0.5832 1.0000\n Mn Mn6 1.0000 0.9900 0.1707 0.9047 1.0000\n Mn Mn7 1.0000 0.4898 0.6488 0.5955 1.0000\n Mn Mn8 1.0000 0.4915 0.6727 0.9269 1.0000\n Mn Mn9 1.0000 0.5053 0.6479 0.2570 1.0000\n Mn Mn10 1.0000 0.4929 0.3365 0.0842 1.0000\n Mn Mn11 1.0000 0.4911 0.3493 0.4070 1.0000\n Mn Mn12 1.0000 0.5132 0.3485 0.7470 1.0000\n O O1 1.0000 0.7777 0.1129 0.1338 1.0000\n O O2 1.0000 0.7762 0.1113 0.7959 1.0000\n O O3 1.0000 0.7177 0.3929 0.3089 1.0000\n O O4 1.0000 0.7073 0.3953 0.6427 1.0000\n O O5 1.0000 0.2750 0.6091 0.0366 1.0000\n O O6 1.0000 0.2865 0.6095 0.3573 1.0000\n O O7 1.0000 0.2664 0.6096 0.6966 1.0000\n F F1 1.0000 0.7769 0.8902 0.6378 1.0000\n F F2 1.0000 0.7866 0.8866 0.9744 1.0000\n F F3 1.0000 0.7570 0.1216 0.4684 1.0000\n F F4 1.0000 0.7350 0.6184 0.1500 1.0000\n F F5 1.0000 0.7232 0.6204 0.4880 1.0000\n F F6 1.0000 0.7504 0.6184 0.8159 1.0000\n F F7 1.0000 0.7314 0.3820 0.9805 1.0000\n F F8 1.0000 0.2731 0.3720 0.1905 1.0000\n F F9 1.0000 0.2670 0.3837 0.5144 1.0000\n F F10 1.0000 0.3008 0.3792 0.8566 1.0000\n F F11 1.0000 0.2350 0.8749 0.1962 1.0000\n F F12 1.0000 0.2379 0.8810 0.5317 1.0000\n F F13 1.0000 0.2137 0.1096 0.3562 1.0000\n F F14 1.0000 0.2410 0.1045 0.0187 1.0000\n F F15 1.0000 0.2281 0.8813 0.8529 1.0000\n F F16 1.0000 0.2374 0.1030 0.6904 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 24 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_GaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1643\n_cell_length_b 8.8532\n_cell_length_c 9.5280\n_cell_angle_alpha 89.9099\n_cell_angle_beta 89.9072\n_cell_angle_gamma 89.9150\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaFeO3\n_chemical_formula_sum 'Ga8 Fe8 O24'\n_cell_volume 435.6251\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.2030 0.3234 0.0341 1\n Ga Ga1 1 0.0010 0.8250 0.1535 1\n Ga Ga2 1 0.6938 0.1856 0.1610 1\n Ga Ga3 1 0.6940 0.6849 0.3384 1\n Ga Ga4 1 0.0011 0.3237 0.3465 1\n Ga Ga5 1 0.5008 0.6747 0.6518 1\n Ga Ga6 1 0.1937 0.3131 0.6606 1\n Ga Ga7 1 0.4997 0.1764 0.8471 1\n Fe Fe8 1 0.4171 0.8122 0.1517 1\n Fe Fe9 1 0.4168 0.3096 0.3465 1\n Fe Fe10 1 0.2030 0.8240 0.4689 1\n Fe Fe11 1 0.7022 0.1753 0.5310 1\n Fe Fe12 1 0.9178 0.6904 0.6514 1\n Fe Fe13 1 0.1926 0.8124 0.8396 1\n Fe Fe14 1 0.9171 0.1910 0.8485 1\n Fe Fe15 1 0.7015 0.6750 0.9695 1\n O O16 1 0.2970 0.6481 0.0017 1\n O O17 1 0.5677 0.9859 0.0107 1\n O O18 1 0.8032 0.8463 0.1606 1\n O O19 1 0.3270 0.1536 0.1691 1\n O O20 1 0.0614 0.4859 0.1686 1\n O O21 1 0.5776 0.5253 0.1765 1\n O O22 1 0.5761 0.0246 0.3211 1\n O O23 1 0.0603 0.9852 0.3316 1\n O O24 1 0.3287 0.6534 0.3294 1\n O O25 1 0.8035 0.3457 0.3392 1\n O O26 1 0.5686 0.4854 0.4877 1\n O O27 1 0.2989 0.1544 0.5023 1\n O O28 1 0.7971 0.8437 0.4978 1\n O O29 1 0.0686 0.5134 0.5110 1\n O O30 1 0.3036 0.6523 0.6587 1\n O O31 1 0.8280 0.3470 0.6700 1\n O O32 1 0.5599 0.0142 0.6693 1\n O O33 1 0.0745 0.9793 0.6743 1\n O O34 1 0.0759 0.4745 0.8222 1\n O O35 1 0.5601 0.5150 0.8303 1\n O O36 1 0.8301 0.8455 0.8316 1\n O O37 1 0.3023 0.1568 0.8416 1\n O O38 1 0.0691 0.0236 0.9924 1\n O O39 1 0.7973 0.3443 0.0022 1\n", + "output": "data_image0\n_chemical_formula_structural Ga8Fe8O23\n_chemical_formula_sum \"Ga8 Fe8 O23\"\n_cell_length_a 5.1643\n_cell_length_b 8.8532\n_cell_length_c 9.5280\n_cell_angle_alpha 89.9099\n_cell_angle_beta 89.9072\n_cell_angle_gamma 89.9150\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1.0000 0.2030 0.3234 0.0341 1.0000\n Ga Ga2 1.0000 0.0010 0.8250 0.1535 1.0000\n Ga Ga3 1.0000 0.6938 0.1856 0.1610 1.0000\n Ga Ga4 1.0000 0.6940 0.6849 0.3384 1.0000\n Ga Ga5 1.0000 0.0011 0.3237 0.3465 1.0000\n Ga Ga6 1.0000 0.5008 0.6747 0.6518 1.0000\n Ga Ga7 1.0000 0.1937 0.3131 0.6606 1.0000\n Ga Ga8 1.0000 0.4997 0.1764 0.8471 1.0000\n Fe Fe1 1.0000 0.4171 0.8122 0.1517 1.0000\n Fe Fe2 1.0000 0.4168 0.3096 0.3465 1.0000\n Fe Fe3 1.0000 0.2030 0.8240 0.4689 1.0000\n Fe Fe4 1.0000 0.7022 0.1753 0.5310 1.0000\n Fe Fe5 1.0000 0.9178 0.6904 0.6514 1.0000\n Fe Fe6 1.0000 0.1926 0.8124 0.8396 1.0000\n Fe Fe7 1.0000 0.9171 0.1910 0.8485 1.0000\n Fe Fe8 1.0000 0.7015 0.6750 0.9695 1.0000\n O O1 1.0000 0.2970 0.6481 0.0017 1.0000\n O O2 1.0000 0.5677 0.9859 0.0107 1.0000\n O O3 1.0000 0.8032 0.8463 0.1606 1.0000\n O O4 1.0000 0.3270 0.1536 0.1691 1.0000\n O O5 1.0000 0.0614 0.4859 0.1686 1.0000\n O O6 1.0000 0.5776 0.5253 0.1765 1.0000\n O O7 1.0000 0.5761 0.0246 0.3211 1.0000\n O O8 1.0000 0.0603 0.9852 0.3316 1.0000\n O O9 1.0000 0.8035 0.3457 0.3392 1.0000\n O O10 1.0000 0.5686 0.4854 0.4877 1.0000\n O O11 1.0000 0.2989 0.1544 0.5023 1.0000\n O O12 1.0000 0.7971 0.8437 0.4978 1.0000\n O O13 1.0000 0.0686 0.5134 0.5110 1.0000\n O O14 1.0000 0.3036 0.6523 0.6587 1.0000\n O O15 1.0000 0.8280 0.3470 0.6700 1.0000\n O O16 1.0000 0.5599 0.0142 0.6693 1.0000\n O O17 1.0000 0.0745 0.9793 0.6743 1.0000\n O O18 1.0000 0.0759 0.4745 0.8222 1.0000\n O O19 1.0000 0.5601 0.5150 0.8303 1.0000\n O O20 1.0000 0.8301 0.8455 0.8316 1.0000\n O O21 1.0000 0.3023 0.1568 0.8416 1.0000\n O O22 1.0000 0.0691 0.0236 0.9924 1.0000\n O O23 1.0000 0.7973 0.3443 0.0022 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 55 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li15Cr15SiO32\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.0823\n_cell_length_b 8.0858\n_cell_length_c 8.8739\n_cell_angle_alpha 90.1066\n_cell_angle_beta 90.0092\n_cell_angle_gamma 90.0116\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li15Cr15SiO32\n_chemical_formula_sum 'Li15 Cr15 Si1 O32'\n_cell_volume 579.9196\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.8751 0.8746 0.7701 1\n Li Li1 1 0.8752 0.6218 0.5100 1\n Li Li2 1 0.8758 0.1285 0.5158 1\n Li Li3 1 0.6249 0.6230 0.2513 1\n Li Li4 1 0.6228 0.1250 0.2562 1\n Li Li5 1 0.6239 0.3775 0.9836 1\n Li Li6 1 0.6257 0.8731 0.0001 1\n Li Li7 1 0.3731 0.1250 0.5034 1\n Li Li8 1 0.3740 0.6247 0.5020 1\n Li Li9 1 0.3748 0.8738 0.7497 1\n Li Li10 1 0.3749 0.3766 0.7450 1\n Li Li11 1 0.1230 0.8745 0.9961 1\n Li Li12 1 0.1244 0.3763 0.9867 1\n Li Li13 1 0.1256 0.1252 0.2332 1\n Li Li14 1 0.1240 0.6232 0.2490 1\n Cr Cr15 1 0.8746 0.8741 0.2454 1\n Cr Cr16 1 0.8744 0.6222 0.9958 1\n Cr Cr17 1 0.8743 0.3735 0.2473 1\n Cr Cr18 1 0.6281 0.6220 0.7493 1\n Cr Cr19 1 0.6262 0.8748 0.5012 1\n Cr Cr20 1 0.6280 0.1281 0.7525 1\n Cr Cr21 1 0.6264 0.3747 0.5020 1\n Cr Cr22 1 0.3745 0.6247 0.9986 1\n Cr Cr23 1 0.3743 0.8744 0.2507 1\n Cr Cr24 1 0.3763 0.1252 0.0014 1\n Cr Cr25 1 0.3747 0.3749 0.2505 1\n Cr Cr26 1 0.1230 0.8757 0.5015 1\n Cr Cr27 1 0.1213 0.6216 0.7494 1\n Cr Cr28 1 0.1230 0.3738 0.5017 1\n Cr Cr29 1 0.1221 0.1285 0.7547 1\n Si Si30 1 0.8719 0.1345 0.9981 1\n O O31 1 0.8748 0.3707 0.4711 1\n O O32 1 0.8752 0.1194 0.7999 1\n O O33 1 0.8725 0.1232 0.1991 1\n O O34 1 0.8737 0.3582 0.0191 1\n O O35 1 0.8742 0.8841 0.0167 1\n O O36 1 0.8746 0.6233 0.2233 1\n O O37 1 0.8747 0.6345 0.7724 1\n O O38 1 0.8746 0.8797 0.4728 1\n O O39 1 0.6250 0.3729 0.2731 1\n O O40 1 0.6406 0.1261 0.9822 1\n O O41 1 0.6277 0.1248 0.5247 1\n O O42 1 0.6142 0.3744 0.7287 1\n O O43 1 0.6265 0.8764 0.7290 1\n O O44 1 0.6268 0.6249 0.5214 1\n O O45 1 0.6255 0.6238 0.9781 1\n O O46 1 0.6250 0.8753 0.2714 1\n O O47 1 0.3753 0.1228 0.7762 1\n O O48 1 0.3746 0.3739 0.4777 1\n O O49 1 0.3752 0.3734 0.0213 1\n O O50 1 0.3757 0.1245 0.2277 1\n O O51 1 0.3743 0.6248 0.2274 1\n O O52 1 0.3750 0.8763 0.0218 1\n O O53 1 0.3745 0.8758 0.4788 1\n O O54 1 0.3747 0.6275 0.7718 1\n O O55 1 0.1092 0.1263 0.9858 1\n O O56 1 0.1240 0.3715 0.2719 1\n O O57 1 0.1356 0.3744 0.7288 1\n O O58 1 0.1217 0.1248 0.5285 1\n O O59 1 0.1226 0.6249 0.5212 1\n O O60 1 0.1235 0.8762 0.7304 1\n O O61 1 0.1240 0.8770 0.2712 1\n O O62 1 0.1235 0.6233 0.9785 1\n", + "output": "data_image0\n_chemical_formula_structural Li15Cr15SiO31\n_chemical_formula_sum \"Li15 Cr15 Si1 O31\"\n_cell_length_a 8.0823\n_cell_length_b 8.0858\n_cell_length_c 8.8739\n_cell_angle_alpha 90.1066\n_cell_angle_beta 90.0092\n_cell_angle_gamma 90.0116\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.8751 0.8746 0.7701 1.0000\n Li Li2 1.0000 0.8752 0.6218 0.5100 1.0000\n Li Li3 1.0000 0.8758 0.1285 0.5158 1.0000\n Li Li4 1.0000 0.6249 0.6230 0.2513 1.0000\n Li Li5 1.0000 0.6228 0.1250 0.2562 1.0000\n Li Li6 1.0000 0.6239 0.3775 0.9836 1.0000\n Li Li7 1.0000 0.6257 0.8731 5e-05 1.0000\n Li Li8 1.0000 0.3731 0.1250 0.5034 1.0000\n Li Li9 1.0000 0.3740 0.6247 0.5020 1.0000\n Li Li10 1.0000 0.3748 0.8738 0.7497 1.0000\n Li Li11 1.0000 0.3749 0.3766 0.7450 1.0000\n Li Li12 1.0000 0.1230 0.8745 0.9961 1.0000\n Li Li13 1.0000 0.1244 0.3763 0.9867 1.0000\n Li Li14 1.0000 0.1256 0.1252 0.2332 1.0000\n Li Li15 1.0000 0.1240 0.6232 0.2490 1.0000\n Cr Cr1 1.0000 0.8746 0.8741 0.2454 1.0000\n Cr Cr2 1.0000 0.8744 0.6222 0.9958 1.0000\n Cr Cr3 1.0000 0.8743 0.3735 0.2473 1.0000\n Cr Cr4 1.0000 0.6281 0.6220 0.7493 1.0000\n Cr Cr5 1.0000 0.6262 0.8748 0.5012 1.0000\n Cr Cr6 1.0000 0.6280 0.1281 0.7525 1.0000\n Cr Cr7 1.0000 0.6264 0.3747 0.5020 1.0000\n Cr Cr8 1.0000 0.3745 0.6247 0.9986 1.0000\n Cr Cr9 1.0000 0.3743 0.8744 0.2507 1.0000\n Cr Cr10 1.0000 0.3763 0.1252 0.0014 1.0000\n Cr Cr11 1.0000 0.3747 0.3749 0.2505 1.0000\n Cr Cr12 1.0000 0.1230 0.8757 0.5015 1.0000\n Cr Cr13 1.0000 0.1213 0.6216 0.7494 1.0000\n Cr Cr14 1.0000 0.1230 0.3738 0.5017 1.0000\n Cr Cr15 1.0000 0.1221 0.1285 0.7547 1.0000\n Si Si1 1.0000 0.8719 0.1345 0.9981 1.0000\n O O1 1.0000 0.8748 0.3707 0.4711 1.0000\n O O2 1.0000 0.8752 0.1194 0.7999 1.0000\n O O3 1.0000 0.8725 0.1232 0.1991 1.0000\n O O4 1.0000 0.8737 0.3582 0.0191 1.0000\n O O5 1.0000 0.8742 0.8841 0.0167 1.0000\n O O6 1.0000 0.8746 0.6233 0.2233 1.0000\n O O7 1.0000 0.8747 0.6345 0.7724 1.0000\n O O8 1.0000 0.8746 0.8797 0.4728 1.0000\n O O9 1.0000 0.6250 0.3729 0.2731 1.0000\n O O10 1.0000 0.6406 0.1261 0.9822 1.0000\n O O11 1.0000 0.6277 0.1248 0.5247 1.0000\n O O12 1.0000 0.6142 0.3744 0.7287 1.0000\n O O13 1.0000 0.6265 0.8764 0.7291 1.0000\n O O14 1.0000 0.6268 0.6249 0.5214 1.0000\n O O15 1.0000 0.6255 0.6238 0.9781 1.0000\n O O16 1.0000 0.6250 0.8753 0.2714 1.0000\n O O17 1.0000 0.3753 0.1228 0.7762 1.0000\n O O18 1.0000 0.3746 0.3739 0.4777 1.0000\n O O19 1.0000 0.3752 0.3734 0.0213 1.0000\n O O20 1.0000 0.3757 0.1245 0.2277 1.0000\n O O21 1.0000 0.3743 0.6248 0.2274 1.0000\n O O22 1.0000 0.3750 0.8763 0.0218 1.0000\n O O23 1.0000 0.3745 0.8758 0.4788 1.0000\n O O24 1.0000 0.3747 0.6275 0.7718 1.0000\n O O25 1.0000 0.1240 0.3715 0.2719 1.0000\n O O26 1.0000 0.1356 0.3744 0.7288 1.0000\n O O27 1.0000 0.1217 0.1248 0.5285 1.0000\n O O28 1.0000 0.1226 0.6249 0.5212 1.0000\n O O29 1.0000 0.1235 0.8762 0.7304 1.0000\n O O30 1.0000 0.1240 0.8770 0.2712 1.0000\n O O31 1.0000 0.1235 0.6233 0.9785 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_RbTaGeS5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0402\n_cell_length_b 7.2096\n_cell_length_c 9.1407\n_cell_angle_alpha 69.4883\n_cell_angle_beta 78.5635\n_cell_angle_gamma 74.8214\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaGeS5\n_chemical_formula_sum 'Rb2 Ta2 Ge2 S10'\n_cell_volume 416.4575\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5895 0.3625 0.3107 1\n Rb Rb1 1 0.4105 0.6375 0.6893 1\n Ta Ta2 1 0.2393 0.0306 0.0058 1\n Ta Ta3 1 0.7607 0.9694 0.9942 1\n Ge Ge4 1 0.9808 0.7031 0.3753 1\n Ge Ge5 1 0.0192 0.2969 0.6247 1\n S S6 1 0.0696 0.7570 -0.0005 1\n S S7 1 0.4353 0.2279 0.0311 1\n S S8 1 0.6961 0.8739 0.2903 1\n S S9 1 0.2265 0.8620 0.2955 1\n S S10 1 0.0656 0.3861 0.3592 1\n S S11 1 0.9344 0.6139 0.6408 1\n S S12 1 0.7735 0.1380 0.7045 1\n S S13 1 0.3039 0.1261 0.7097 1\n S S14 1 0.5647 0.7721 0.9689 1\n S S15 1 0.9304 0.2430 0.0005 1\n", + "output": "data_image0\n_chemical_formula_structural Rb2Ta2Ge2S9\n_chemical_formula_sum \"Rb2 Ta2 Ge2 S9\"\n_cell_length_a 7.0402\n_cell_length_b 7.2096\n_cell_length_c 9.1407\n_cell_angle_alpha 69.4883\n_cell_angle_beta 78.5635\n_cell_angle_gamma 74.8214\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1.0000 0.5895 0.3625 0.3107 1.0000\n Rb Rb2 1.0000 0.4105 0.6375 0.6893 1.0000\n Ta Ta1 1.0000 0.2393 0.0306 0.0058 1.0000\n Ta Ta2 1.0000 0.7607 0.9694 0.9942 1.0000\n Ge Ge1 1.0000 0.9808 0.7031 0.3753 1.0000\n Ge Ge2 1.0000 0.0192 0.2969 0.6247 1.0000\n S S1 1.0000 0.4353 0.2279 0.0311 1.0000\n S S2 1.0000 0.6961 0.8739 0.2903 1.0000\n S S3 1.0000 0.2265 0.8620 0.2955 1.0000\n S S4 1.0000 0.0656 0.3861 0.3592 1.0000\n S S5 1.0000 0.9344 0.6139 0.6408 1.0000\n S S6 1.0000 0.7735 0.1380 0.7045 1.0000\n S S7 1.0000 0.3039 0.1261 0.7097 1.0000\n S S8 1.0000 0.5647 0.7721 0.9689 1.0000\n S S9 1.0000 0.9304 0.2430 0.0005 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Sn(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.1652\n_cell_length_b 9.1652\n_cell_length_c 7.3914\n_cell_angle_alpha 89.0946\n_cell_angle_beta 89.0946\n_cell_angle_gamma 119.3988\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Sn(PO3)4\n_chemical_formula_sum 'Li4 Sn2 P8 O24'\n_cell_volume 540.6699\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.4863 0.7986 0.8178 1\n Li Li1 1 0.7986 0.4863 0.3178 1\n Li Li2 1 0.2014 0.5137 0.6822 1\n Li Li3 1 0.5137 0.2014 0.1822 1\n Sn Sn4 1 0.8691 0.1309 0.7500 1\n Sn Sn5 1 0.1309 0.8691 0.2500 1\n P P6 1 0.9263 0.7732 0.6776 1\n P P7 1 0.7732 0.9263 0.1776 1\n P P8 1 0.7821 0.4545 0.8838 1\n P P9 1 0.4545 0.7821 0.3838 1\n P P10 1 0.5455 0.2179 0.6162 1\n P P11 1 0.2179 0.5455 0.1162 1\n P P12 1 0.2268 0.0737 0.8224 1\n P P13 1 0.0737 0.2268 0.3224 1\n O O14 1 0.8416 0.8777 0.6593 1\n O O15 1 0.8777 0.8416 0.1593 1\n O O16 1 0.9342 0.6794 0.5148 1\n O O17 1 0.6794 0.9342 0.0148 1\n O O18 1 0.8389 0.6492 0.8497 1\n O O19 1 0.6492 0.8389 0.3497 1\n O O20 1 0.9197 0.4200 0.8215 1\n O O21 1 0.4200 0.9197 0.3215 1\n O O22 1 0.4089 0.7106 0.5737 1\n O O23 1 0.1162 0.8838 0.7500 1\n O O24 1 0.6260 0.3740 0.7500 1\n O O25 1 0.7106 0.4089 0.0737 1\n O O26 1 0.2894 0.5911 0.9263 1\n O O27 1 0.3740 0.6260 0.2500 1\n O O28 1 0.8838 0.1162 0.2500 1\n O O29 1 0.5911 0.2894 0.4263 1\n O O30 1 0.5800 0.0803 0.6785 1\n O O31 1 0.0803 0.5800 0.1785 1\n O O32 1 0.3508 0.1611 0.6503 1\n O O33 1 0.1611 0.3508 0.1504 1\n O O34 1 0.3206 0.0658 0.9852 1\n O O35 1 0.0658 0.3206 0.4852 1\n O O36 1 0.1223 0.1584 0.8407 1\n O O37 1 0.1584 0.1223 0.3407 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Sn2P8O23\n_chemical_formula_sum \"Li4 Sn2 P8 O23\"\n_cell_length_a 9.1652\n_cell_length_b 9.1652\n_cell_length_c 7.3914\n_cell_angle_alpha 89.0946\n_cell_angle_beta 89.0946\n_cell_angle_gamma 119.3988\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.4863 0.7986 0.8178 1.0000\n Li Li2 1.0000 0.7986 0.4863 0.3178 1.0000\n Li Li3 1.0000 0.2014 0.5137 0.6822 1.0000\n Li Li4 1.0000 0.5137 0.2014 0.1822 1.0000\n Sn Sn1 1.0000 0.8691 0.1309 0.7500 1.0000\n Sn Sn2 1.0000 0.1309 0.8691 0.2500 1.0000\n P P1 1.0000 0.9263 0.7732 0.6776 1.0000\n P P2 1.0000 0.7732 0.9263 0.1776 1.0000\n P P3 1.0000 0.7821 0.4545 0.8838 1.0000\n P P4 1.0000 0.4545 0.7821 0.3838 1.0000\n P P5 1.0000 0.5455 0.2179 0.6162 1.0000\n P P6 1.0000 0.2179 0.5455 0.1162 1.0000\n P P7 1.0000 0.2268 0.0737 0.8224 1.0000\n P P8 1.0000 0.0737 0.2268 0.3224 1.0000\n O O1 1.0000 0.8416 0.8777 0.6593 1.0000\n O O2 1.0000 0.8777 0.8416 0.1593 1.0000\n O O3 1.0000 0.9342 0.6794 0.5148 1.0000\n O O4 1.0000 0.6794 0.9342 0.0148 1.0000\n O O5 1.0000 0.8389 0.6492 0.8497 1.0000\n O O6 1.0000 0.6492 0.8389 0.3497 1.0000\n O O7 1.0000 0.9197 0.4200 0.8215 1.0000\n O O8 1.0000 0.4200 0.9197 0.3215 1.0000\n O O9 1.0000 0.4089 0.7106 0.5737 1.0000\n O O10 1.0000 0.1162 0.8838 0.7500 1.0000\n O O11 1.0000 0.6260 0.3740 0.7500 1.0000\n O O12 1.0000 0.7106 0.4089 0.0737 1.0000\n O O13 1.0000 0.3740 0.6260 0.2500 1.0000\n O O14 1.0000 0.8838 0.1162 0.2500 1.0000\n O O15 1.0000 0.5911 0.2894 0.4263 1.0000\n O O16 1.0000 0.5800 0.0803 0.6785 1.0000\n O O17 1.0000 0.0803 0.5800 0.1785 1.0000\n O O18 1.0000 0.3508 0.1611 0.6503 1.0000\n O O19 1.0000 0.1611 0.3508 0.1504 1.0000\n O O20 1.0000 0.3206 0.0658 0.9852 1.0000\n O O21 1.0000 0.0658 0.3206 0.4852 1.0000\n O O22 1.0000 0.1223 0.1584 0.8407 1.0000\n O O23 1.0000 0.1584 0.1223 0.3407 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 32 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li2Fe(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 16.0702\n_cell_length_b 12.4013\n_cell_length_c 11.1569\n_cell_angle_alpha 85.8514\n_cell_angle_beta 50.3247\n_cell_angle_gamma 43.8239\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Fe(SiO3)2\n_chemical_formula_sum 'Li12 Fe6 Si12 O36'\n_cell_volume 811.7668\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.9885 0.9885 0.5115 1\n Li Li1 1 0.6505 0.6505 0.8495 1\n Li Li2 1 0.0873 0.4543 0.5434 1\n Li Li3 1 0.7951 0.0705 0.9245 1\n Li Li4 1 0.3255 0.0400 0.4549 1\n Li Li5 1 0.7066 0.3351 0.1627 1\n Li Li6 1 0.7385 0.7385 0.2615 1\n Li Li7 1 0.4005 0.4005 0.5995 1\n Li Li8 1 0.3351 0.7066 0.7957 1\n Li Li9 1 0.0400 0.3255 0.1795 1\n Li Li10 1 0.0705 0.7951 0.2100 1\n Li Li11 1 0.4543 0.0873 0.9150 1\n Fe Fe12 1 0.8687 0.8687 0.6313 1\n Fe Fe13 1 0.9217 0.2254 0.7449 1\n Fe Fe14 1 0.5051 0.1421 0.3283 1\n Fe Fe15 1 0.6187 0.6187 0.3813 1\n Fe Fe16 1 0.1421 0.5051 0.0246 1\n Fe Fe17 1 0.2254 0.9217 0.1079 1\n Si Si18 1 0.1638 0.1638 0.3362 1\n Si Si19 1 0.4860 0.4860 0.0140 1\n Si Si20 1 0.5622 0.9550 0.0536 1\n Si Si21 1 0.2858 0.5797 0.4310 1\n Si Si22 1 0.8190 0.5465 0.9642 1\n Si Si23 1 0.1964 0.8208 0.6878 1\n Si Si24 1 0.9137 0.9137 0.0862 1\n Si Si25 1 0.2360 0.2360 0.7640 1\n Si Si26 1 0.8208 0.1964 0.2950 1\n Si Si27 1 0.5465 0.8190 0.6703 1\n Si Si28 1 0.5797 0.2858 0.7035 1\n Si Si29 1 0.9550 0.5622 0.4292 1\n O O30 1 0.4274 0.9834 0.0862 1\n O O31 1 0.7480 0.2919 0.7765 1\n O O32 1 0.6049 0.0194 0.9238 1\n O O33 1 0.0262 0.8298 0.6070 1\n O O34 1 0.4671 0.4221 0.1599 1\n O O35 1 0.1792 0.0830 0.4516 1\n O O36 1 0.8054 0.6785 0.8909 1\n O O37 1 0.7628 0.5005 0.9259 1\n O O38 1 0.3985 0.1236 0.3045 1\n O O39 1 0.9455 0.0766 0.8515 1\n O O40 1 0.3241 0.4393 0.4872 1\n O O41 1 0.3591 0.6248 0.4446 1\n O O42 1 0.7984 0.9639 0.0708 1\n O O43 1 0.0901 0.2991 0.7829 1\n O O44 1 0.6430 0.7130 0.2238 1\n O O45 1 0.3262 0.7981 0.6451 1\n O O46 1 0.4735 0.0664 0.5020 1\n O O47 1 0.1638 0.7469 0.8226 1\n O O48 1 0.7469 0.1638 0.2666 1\n O O49 1 0.0664 0.4735 0.9581 1\n O O50 1 0.7981 0.3262 0.2306 1\n O O51 1 0.7130 0.6430 0.4202 1\n O O52 1 0.2991 0.0901 0.8279 1\n O O53 1 0.9639 0.7984 0.1670 1\n O O54 1 0.6248 0.3591 0.5715 1\n O O55 1 0.4393 0.3241 0.7495 1\n O O56 1 0.0766 0.9455 0.1264 1\n O O57 1 0.1236 0.3985 0.1734 1\n O O58 1 0.5005 0.7628 0.8107 1\n O O59 1 0.6785 0.8054 0.6252 1\n O O60 1 0.0830 0.1792 0.2861 1\n O O61 1 0.4221 0.4671 0.9509 1\n O O62 1 0.8298 0.0262 0.5370 1\n O O63 1 0.0194 0.6049 0.4519 1\n O O64 1 0.2919 0.7480 0.1836 1\n O O65 1 0.9834 0.4274 0.5031 1\n", + "output": "data_image0\n_chemical_formula_structural Li12Fe6Si12O35\n_chemical_formula_sum \"Li12 Fe6 Si12 O35\"\n_cell_length_a 16.0702\n_cell_length_b 12.4013\n_cell_length_c 11.1569\n_cell_angle_alpha 85.8514\n_cell_angle_beta 50.3247\n_cell_angle_gamma 43.8239\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.9885 0.9885 0.5115 1.0000\n Li Li2 1.0000 0.6505 0.6505 0.8495 1.0000\n Li Li3 1.0000 0.0873 0.4543 0.5434 1.0000\n Li Li4 1.0000 0.7951 0.0705 0.9245 1.0000\n Li Li5 1.0000 0.3255 0.0400 0.4549 1.0000\n Li Li6 1.0000 0.7066 0.3350 0.1627 1.0000\n Li Li7 1.0000 0.7385 0.7385 0.2615 1.0000\n Li Li8 1.0000 0.4005 0.4005 0.5995 1.0000\n Li Li9 1.0000 0.3351 0.7066 0.7957 1.0000\n Li Li10 1.0000 0.0400 0.3255 0.1795 1.0000\n Li Li11 1.0000 0.0705 0.7951 0.2100 1.0000\n Li Li12 1.0000 0.4543 0.0873 0.9150 1.0000\n Fe Fe1 1.0000 0.8687 0.8687 0.6313 1.0000\n Fe Fe2 1.0000 0.9217 0.2254 0.7449 1.0000\n Fe Fe3 1.0000 0.5051 0.1421 0.3283 1.0000\n Fe Fe4 1.0000 0.6187 0.6187 0.3813 1.0000\n Fe Fe5 1.0000 0.1421 0.5051 0.0246 1.0000\n Fe Fe6 1.0000 0.2254 0.9217 0.1079 1.0000\n Si Si1 1.0000 0.1638 0.1637 0.3362 1.0000\n Si Si2 1.0000 0.4860 0.4860 0.0140 1.0000\n Si Si3 1.0000 0.5622 0.9550 0.0536 1.0000\n Si Si4 1.0000 0.2858 0.5797 0.4310 1.0000\n Si Si5 1.0000 0.8190 0.5465 0.9642 1.0000\n Si Si6 1.0000 0.1964 0.8208 0.6878 1.0000\n Si Si7 1.0000 0.9137 0.9137 0.0862 1.0000\n Si Si8 1.0000 0.2360 0.2360 0.7640 1.0000\n Si Si9 1.0000 0.8208 0.1964 0.2950 1.0000\n Si Si10 1.0000 0.5465 0.8190 0.6703 1.0000\n Si Si11 1.0000 0.5797 0.2858 0.7035 1.0000\n Si Si12 1.0000 0.9550 0.5622 0.4292 1.0000\n O O1 1.0000 0.4274 0.9834 0.0862 1.0000\n O O2 1.0000 0.7480 0.2919 0.7765 1.0000\n O O3 1.0000 0.0262 0.8298 0.6070 1.0000\n O O4 1.0000 0.4671 0.4221 0.1599 1.0000\n O O5 1.0000 0.1792 0.0830 0.4516 1.0000\n O O6 1.0000 0.8054 0.6785 0.8909 1.0000\n O O7 1.0000 0.7628 0.5005 0.9259 1.0000\n O O8 1.0000 0.3985 0.1236 0.3045 1.0000\n O O9 1.0000 0.9455 0.0766 0.8515 1.0000\n O O10 1.0000 0.3241 0.4393 0.4872 1.0000\n O O11 1.0000 0.3591 0.6248 0.4446 1.0000\n O O12 1.0000 0.7984 0.9639 0.0708 1.0000\n O O13 1.0000 0.0901 0.2991 0.7829 1.0000\n O O14 1.0000 0.6430 0.7130 0.2238 1.0000\n O O15 1.0000 0.3262 0.7981 0.6451 1.0000\n O O16 1.0000 0.4735 0.0664 0.5020 1.0000\n O O17 1.0000 0.1638 0.7469 0.8226 1.0000\n O O18 1.0000 0.7469 0.1638 0.2666 1.0000\n O O19 1.0000 0.0664 0.4735 0.9581 1.0000\n O O20 1.0000 0.7981 0.3262 0.2306 1.0000\n O O21 1.0000 0.7130 0.6430 0.4202 1.0000\n O O22 1.0000 0.2991 0.0901 0.8279 1.0000\n O O23 1.0000 0.9639 0.7984 0.1670 1.0000\n O O24 1.0000 0.6248 0.3591 0.5715 1.0000\n O O25 1.0000 0.4393 0.3241 0.7495 1.0000\n O O26 1.0000 0.0766 0.9455 0.1264 1.0000\n O O27 1.0000 0.1236 0.3985 0.1734 1.0000\n O O28 1.0000 0.5005 0.7628 0.8107 1.0000\n O O29 1.0000 0.6785 0.8054 0.6252 1.0000\n O O30 1.0000 0.0830 0.1792 0.2861 1.0000\n O O31 1.0000 0.4221 0.4671 0.9509 1.0000\n O O32 1.0000 0.8298 0.0262 0.5370 1.0000\n O O33 1.0000 0.0194 0.6049 0.4519 1.0000\n O O34 1.0000 0.2919 0.7480 0.1836 1.0000\n O O35 1.0000 0.9834 0.4274 0.5031 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_KYSiS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.6188\n_cell_length_b 6.4027\n_cell_length_c 8.5965\n_cell_angle_alpha 72.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYSiS4\n_chemical_formula_sum 'K2 Y2 Si2 S8'\n_cell_volume 347.1961\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.9776 0.7307 0.0653 1\n K K1 1 0.4776 0.2693 0.9347 1\n Y Y2 1 0.4993 0.2302 0.4497 1\n Y Y3 1 0.9993 0.7698 0.5503 1\n Si Si4 1 0.4618 0.7796 0.3247 1\n Si Si5 1 0.9618 0.2204 0.6753 1\n S S6 1 0.4630 0.5836 0.1688 1\n S S7 1 0.2300 0.0200 0.2780 1\n S S8 1 0.7265 0.9765 0.2983 1\n S S9 1 0.9088 0.4203 0.4326 1\n S S10 1 0.4088 0.5797 0.5674 1\n S S11 1 0.2265 0.0235 0.7017 1\n S S12 1 0.7300 0.9800 0.7220 1\n S S13 1 0.9630 0.4164 0.8312 1\n", + "output": "data_image0\n_chemical_formula_structural K2YSi2S8\n_chemical_formula_sum \"K2 Y1 Si2 S8\"\n_cell_length_a 6.6188\n_cell_length_b 6.4027\n_cell_length_c 8.5965\n_cell_angle_alpha 72.3730\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1.0000 0.9776 0.7307 0.0653 1.0000\n K K2 1.0000 0.4776 0.2693 0.9347 1.0000\n Y Y1 1.0000 0.4993 0.2302 0.4497 1.0000\n Si Si1 1.0000 0.4618 0.7796 0.3247 1.0000\n Si Si2 1.0000 0.9618 0.2204 0.6753 1.0000\n S S1 1.0000 0.4630 0.5836 0.1688 1.0000\n S S2 1.0000 0.2300 0.0200 0.2780 1.0000\n S S3 1.0000 0.7265 0.9765 0.2983 1.0000\n S S4 1.0000 0.9088 0.4203 0.4326 1.0000\n S S5 1.0000 0.4088 0.5797 0.5674 1.0000\n S S6 1.0000 0.2265 0.0235 0.7017 1.0000\n S S7 1.0000 0.7300 0.9800 0.7220 1.0000\n S S8 1.0000 0.9630 0.4164 0.8312 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 6 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Dy2Ni7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8489\n_cell_length_b 4.8488\n_cell_length_c 12.1926\n_cell_angle_alpha 101.4473\n_cell_angle_beta 78.5537\n_cell_angle_gamma 119.9806\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Ni7\n_chemical_formula_sum 'Dy4 Ni14'\n_cell_volume 241.6988\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.9483 0.0517 0.1516 1\n Dy Dy1 1 0.8530 0.1470 0.4410 1\n Dy Dy2 1 0.1470 0.8530 0.5591 1\n Dy Dy3 1 0.0517 0.9483 0.8484 1\n Ni Ni4 1 0.5000 -0.0000 -0.0000 1\n Ni Ni5 1 -0.0000 0.5000 0.0000 1\n Ni Ni6 1 0.5000 0.5000 -0.0000 1\n Ni Ni7 1 0.6099 0.3901 0.1644 1\n Ni Ni8 1 0.2771 0.7229 0.1650 1\n Ni Ni9 1 0.3900 0.1085 0.3278 1\n Ni Ni10 1 0.3899 0.6100 0.3277 1\n Ni Ni11 1 0.8915 0.6100 0.3278 1\n Ni Ni12 1 0.5000 0.5000 0.5000 1\n Ni Ni13 1 0.1085 0.3900 0.6722 1\n Ni Ni14 1 0.6100 0.3900 0.6722 1\n Ni Ni15 1 0.6100 0.8915 0.6722 1\n Ni Ni16 1 0.7229 0.2771 0.8350 1\n Ni Ni17 1 0.3901 0.6099 0.8356 1\n", + "output": "data_image0\n_chemical_formula_structural Dy4Ni13\n_chemical_formula_sum \"Dy4 Ni13\"\n_cell_length_a 4.8489\n_cell_length_b 4.8488\n_cell_length_c 12.1926\n_cell_angle_alpha 101.4473\n_cell_angle_beta 78.5537\n_cell_angle_gamma 119.9806\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1.0000 0.9483 0.0517 0.1516 1.0000\n Dy Dy2 1.0000 0.8530 0.1470 0.4410 1.0000\n Dy Dy3 1.0000 0.1470 0.8530 0.5591 1.0000\n Dy Dy4 1.0000 0.0517 0.9483 0.8484 1.0000\n Ni Ni1 1.0000 0.5000 1.0000 1.0000 1.0000\n Ni Ni2 1.0000 1.0000 0.5000 0.0000 1.0000\n Ni Ni3 1.0000 0.6099 0.3901 0.1644 1.0000\n Ni Ni4 1.0000 0.2771 0.7229 0.1650 1.0000\n Ni Ni5 1.0000 0.3900 0.1085 0.3278 1.0000\n Ni Ni6 1.0000 0.3899 0.6100 0.3277 1.0000\n Ni Ni7 1.0000 0.8915 0.6100 0.3278 1.0000\n Ni Ni8 1.0000 0.5000 0.5000 0.5000 1.0000\n Ni Ni9 1.0000 0.1085 0.3900 0.6722 1.0000\n Ni Ni10 1.0000 0.6100 0.3900 0.6722 1.0000\n Ni Ni11 1.0000 0.6100 0.8915 0.6722 1.0000\n Ni Ni12 1.0000 0.7229 0.2771 0.8350 1.0000\n Ni Ni13 1.0000 0.3901 0.6099 0.8356 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 3 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_BaNaScSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6915\n_cell_length_b 6.9141\n_cell_length_c 8.9298\n_cell_angle_alpha 70.5571\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaScSi2O7\n_chemical_formula_sum 'Ba2 Na2 Sc2 Si4 O14'\n_cell_volume 331.3682\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.2500 0.7943 0.5338 1\n Ba Ba1 1 0.7500 0.2057 0.4662 1\n Na Na2 1 0.7500 0.2306 0.9984 1\n Na Na3 1 0.2500 0.7694 0.0016 1\n Sc Sc4 1 0.7500 0.7984 0.2652 1\n Sc Sc5 1 0.2500 0.2016 0.7348 1\n Si Si6 1 0.7500 0.8602 0.8433 1\n Si Si7 1 0.2500 0.1398 0.1567 1\n Si Si8 1 0.7500 0.5527 0.6807 1\n Si Si9 1 0.2500 0.4473 0.3193 1\n O O10 1 0.7500 0.6150 0.8475 1\n O O11 1 0.2500 0.3850 0.1525 1\n O O12 1 0.9911 0.9657 0.7489 1\n O O13 1 0.4911 0.0343 0.2511 1\n O O14 1 0.0089 0.0343 0.2511 1\n O O15 1 0.5089 0.9657 0.7489 1\n O O16 1 0.7500 0.8635 0.0243 1\n O O17 1 0.2500 0.1365 0.9757 1\n O O18 1 0.7500 0.7618 0.5237 1\n O O19 1 0.2500 0.2382 0.4763 1\n O O20 1 0.5133 0.4189 0.6868 1\n O O21 1 0.0133 0.5811 0.3132 1\n O O22 1 0.4867 0.5811 0.3132 1\n O O23 1 0.9867 0.4189 0.6868 1\n", + "output": "data_image0\n_chemical_formula_structural Ba2NaSc2Si4O14\n_chemical_formula_sum \"Ba2 Na1 Sc2 Si4 O14\"\n_cell_length_a 5.6915\n_cell_length_b 6.9141\n_cell_length_c 8.9298\n_cell_angle_alpha 70.5571\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.2500 0.7943 0.5338 1.0000\n Ba Ba2 1.0000 0.7500 0.2057 0.4662 1.0000\n Na Na1 1.0000 0.7500 0.2306 0.9984 1.0000\n Sc Sc1 1.0000 0.7500 0.7984 0.2652 1.0000\n Sc Sc2 1.0000 0.2500 0.2016 0.7348 1.0000\n Si Si1 1.0000 0.7500 0.8602 0.8433 1.0000\n Si Si2 1.0000 0.2500 0.1398 0.1567 1.0000\n Si Si3 1.0000 0.7500 0.5527 0.6807 1.0000\n Si Si4 1.0000 0.2500 0.4473 0.3193 1.0000\n O O1 1.0000 0.7500 0.6150 0.8475 1.0000\n O O2 1.0000 0.2500 0.3850 0.1525 1.0000\n O O3 1.0000 0.9911 0.9657 0.7489 1.0000\n O O4 1.0000 0.4911 0.0343 0.2511 1.0000\n O O5 1.0000 0.0089 0.0343 0.2511 1.0000\n O O6 1.0000 0.5089 0.9657 0.7489 1.0000\n O O7 1.0000 0.7500 0.8635 0.0243 1.0000\n O O8 1.0000 0.2500 0.1365 0.9757 1.0000\n O O9 1.0000 0.7500 0.7618 0.5237 1.0000\n O O10 1.0000 0.2500 0.2382 0.4763 1.0000\n O O11 1.0000 0.5133 0.4189 0.6868 1.0000\n O O12 1.0000 0.0133 0.5811 0.3132 1.0000\n O O13 1.0000 0.4867 0.5811 0.3132 1.0000\n O O14 1.0000 0.9867 0.4189 0.6868 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 13 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ca2SnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1573\n_cell_length_b 6.8016\n_cell_length_c 15.5791\n_cell_angle_alpha 73.6568\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SnS4\n_chemical_formula_sum 'Ca8 Sn4 S16'\n_cell_volume 727.7564\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.2470 0.7959 0.0236 1\n Ca Ca1 1 0.7470 0.2041 0.4764 1\n Ca Ca2 1 0.7530 0.2041 0.9764 1\n Ca Ca3 1 0.2530 0.7959 0.5236 1\n Ca Ca4 1 0.3310 0.7407 0.2827 1\n Ca Ca5 1 0.8310 0.2593 0.2173 1\n Ca Ca6 1 0.6690 0.2593 0.7173 1\n Ca Ca7 1 0.1690 0.7407 0.7827 1\n Sn Sn8 1 0.2646 0.2567 0.0945 1\n Sn Sn9 1 0.7646 0.7433 0.4055 1\n Sn Sn10 1 0.7354 0.7433 0.9055 1\n Sn Sn11 1 0.2354 0.2567 0.5945 1\n S S12 1 0.0086 0.0123 0.1203 1\n S S13 1 0.5086 0.9877 0.3797 1\n S S14 1 0.9914 0.9877 0.8797 1\n S S15 1 0.4914 0.0123 0.6203 1\n S S16 1 0.0141 0.9922 0.3721 1\n S S17 1 0.5141 0.0078 0.1279 1\n S S18 1 0.9859 0.0078 0.6279 1\n S S19 1 0.4859 0.9922 0.8721 1\n S S20 1 0.1856 0.4744 0.1867 1\n S S21 1 0.6856 0.5256 0.3133 1\n S S22 1 0.8144 0.5256 0.8133 1\n S S23 1 0.3144 0.4744 0.6867 1\n S S24 1 0.2166 0.4665 0.4439 1\n S S25 1 0.7166 0.5335 0.0561 1\n S S26 1 0.7834 0.5335 0.5561 1\n S S27 1 0.2834 0.4665 0.9439 1\n", + "output": "data_image0\n_chemical_formula_structural Ca8Sn4S15\n_chemical_formula_sum \"Ca8 Sn4 S15\"\n_cell_length_a 7.1573\n_cell_length_b 6.8016\n_cell_length_c 15.5791\n_cell_angle_alpha 73.6568\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1.0000 0.2470 0.7959 0.0236 1.0000\n Ca Ca2 1.0000 0.7470 0.2041 0.4764 1.0000\n Ca Ca3 1.0000 0.7530 0.2041 0.9764 1.0000\n Ca Ca4 1.0000 0.2530 0.7959 0.5236 1.0000\n Ca Ca5 1.0000 0.3310 0.7407 0.2827 1.0000\n Ca Ca6 1.0000 0.8310 0.2593 0.2173 1.0000\n Ca Ca7 1.0000 0.6690 0.2593 0.7173 1.0000\n Ca Ca8 1.0000 0.1690 0.7407 0.7827 1.0000\n Sn Sn1 1.0000 0.2646 0.2567 0.0945 1.0000\n Sn Sn2 1.0000 0.7646 0.7433 0.4055 1.0000\n Sn Sn3 1.0000 0.7354 0.7433 0.9055 1.0000\n Sn Sn4 1.0000 0.2354 0.2567 0.5945 1.0000\n S S1 1.0000 0.0086 0.0123 0.1203 1.0000\n S S2 1.0000 0.9914 0.9877 0.8797 1.0000\n S S3 1.0000 0.4914 0.0123 0.6203 1.0000\n S S4 1.0000 0.0141 0.9922 0.3721 1.0000\n S S5 1.0000 0.5141 0.0078 0.1279 1.0000\n S S6 1.0000 0.9859 0.0078 0.6279 1.0000\n S S7 1.0000 0.4859 0.9922 0.8721 1.0000\n S S8 1.0000 0.1856 0.4744 0.1867 1.0000\n S S9 1.0000 0.6856 0.5256 0.3133 1.0000\n S S10 1.0000 0.8144 0.5256 0.8133 1.0000\n S S11 1.0000 0.3144 0.4744 0.6867 1.0000\n S S12 1.0000 0.2166 0.4665 0.4439 1.0000\n S S13 1.0000 0.7166 0.5335 0.0561 1.0000\n S S14 1.0000 0.7834 0.5335 0.5561 1.0000\n S S15 1.0000 0.2834 0.4665 0.9439 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 20 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiNi(PO3)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 13.6257\n_cell_length_b 5.0755\n_cell_length_c 7.0872\n_cell_angle_alpha 82.4594\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNi(PO3)4\n_chemical_formula_sum 'Li2 Ni2 P8 O24'\n_cell_volume 485.8930\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0094 0.4065 0.1303 1\n Li Li1 1 0.5094 0.5935 0.8697 1\n Ni Ni2 1 0.2368 0.4888 0.5087 1\n Ni Ni3 1 0.7368 0.5112 0.4913 1\n P P4 1 0.0965 0.9798 0.5469 1\n P P5 1 0.3764 0.9980 0.4628 1\n P P6 1 0.6715 0.8525 0.1006 1\n P P7 1 0.3215 0.7732 0.1162 1\n P P8 1 0.8215 0.2268 0.8838 1\n P P9 1 0.1715 0.1475 0.8994 1\n P P10 1 0.8764 0.0020 0.5372 1\n P P11 1 0.5965 0.0202 0.4531 1\n O O12 1 0.2625 0.9538 0.9522 1\n O O13 1 0.1039 0.9709 0.7745 1\n O O14 1 0.8649 0.0006 0.7625 1\n O O15 1 0.6141 0.8024 0.9308 1\n O O16 1 0.4886 0.8993 0.5030 1\n O O17 1 0.6674 0.8170 0.5510 1\n O O18 1 0.3129 0.7856 0.5728 1\n O O19 1 0.1032 0.7051 0.4920 1\n O O20 1 0.8673 0.7261 0.4847 1\n O O21 1 0.2491 0.6006 0.2388 1\n O O22 1 0.7107 0.6078 0.2243 1\n O O23 1 0.4026 0.6441 0.0220 1\n O O24 1 0.9026 0.3559 0.9780 1\n O O25 1 0.2107 0.3922 0.7757 1\n O O26 1 0.7491 0.3994 0.7612 1\n O O27 1 0.3673 0.2739 0.5153 1\n O O28 1 0.6032 0.2949 0.5080 1\n O O29 1 0.8129 0.2144 0.4272 1\n O O30 1 0.1674 0.1830 0.4490 1\n O O31 1 0.9886 0.1007 0.4970 1\n O O32 1 0.1141 0.1976 0.0692 1\n O O33 1 0.3649 0.9994 0.2375 1\n O O34 1 0.6039 0.0291 0.2255 1\n O O35 1 0.7625 0.0462 0.0478 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Ni2P8O23\n_chemical_formula_sum \"Li2 Ni2 P8 O23\"\n_cell_length_a 13.6257\n_cell_length_b 5.0755\n_cell_length_c 7.0872\n_cell_angle_alpha 82.4594\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0094 0.4065 0.1303 1.0000\n Li Li2 1.0000 0.5094 0.5935 0.8697 1.0000\n Ni Ni1 1.0000 0.2368 0.4888 0.5087 1.0000\n Ni Ni2 1.0000 0.7368 0.5112 0.4913 1.0000\n P P1 1.0000 0.0965 0.9798 0.5469 1.0000\n P P2 1.0000 0.3764 0.9980 0.4628 1.0000\n P P3 1.0000 0.6715 0.8525 0.1006 1.0000\n P P4 1.0000 0.3215 0.7732 0.1162 1.0000\n P P5 1.0000 0.8215 0.2268 0.8838 1.0000\n P P6 1.0000 0.1715 0.1475 0.8994 1.0000\n P P7 1.0000 0.8764 0.0020 0.5372 1.0000\n P P8 1.0000 0.5965 0.0202 0.4531 1.0000\n O O1 1.0000 0.2625 0.9538 0.9522 1.0000\n O O2 1.0000 0.1039 0.9709 0.7745 1.0000\n O O3 1.0000 0.8649 0.0006 0.7625 1.0000\n O O4 1.0000 0.6141 0.8024 0.9308 1.0000\n O O5 1.0000 0.4886 0.8993 0.5030 1.0000\n O O6 1.0000 0.6674 0.8170 0.5510 1.0000\n O O7 1.0000 0.3129 0.7856 0.5728 1.0000\n O O8 1.0000 0.1032 0.7051 0.4920 1.0000\n O O9 1.0000 0.2491 0.6006 0.2388 1.0000\n O O10 1.0000 0.7107 0.6078 0.2243 1.0000\n O O11 1.0000 0.4026 0.6441 0.0220 1.0000\n O O12 1.0000 0.9026 0.3559 0.9780 1.0000\n O O13 1.0000 0.2107 0.3922 0.7757 1.0000\n O O14 1.0000 0.7491 0.3994 0.7612 1.0000\n O O15 1.0000 0.3673 0.2739 0.5153 1.0000\n O O16 1.0000 0.6032 0.2949 0.5080 1.0000\n O O17 1.0000 0.8129 0.2144 0.4272 1.0000\n O O18 1.0000 0.1674 0.1830 0.4490 1.0000\n O O19 1.0000 0.9886 0.1007 0.4970 1.0000\n O O20 1.0000 0.1141 0.1976 0.0692 1.0000\n O O21 1.0000 0.3649 0.9994 0.2375 1.0000\n O O22 1.0000 0.6039 0.0291 0.2255 1.0000\n O O23 1.0000 0.7625 0.0462 0.0478 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 5 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Li4Fe3(CoO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7266\n_cell_length_b 5.9028\n_cell_length_c 6.6099\n_cell_angle_alpha 105.6192\n_cell_angle_beta 102.7222\n_cell_angle_gamma 88.9822\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe3(CoO4)3\n_chemical_formula_sum 'Li4 Fe3 Co3 O12'\n_cell_volume 209.6964\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1785 0.1525 0.6524 1\n Li Li1 1 0.8215 0.8475 0.3476 1\n Li Li2 1 0.5000 0.5000 0.0000 1\n Li Li3 1 0.0000 0.5000 0.0000 1\n Fe Fe4 1 0.0000 0.0000 0.0000 1\n Fe Fe5 1 0.6642 0.6684 0.6645 1\n Fe Fe6 1 0.3358 0.3316 0.3355 1\n Co Co7 1 0.5000 0.0000 0.0000 1\n Co Co8 1 0.1670 0.6669 0.6623 1\n Co Co9 1 0.8330 0.3331 0.3377 1\n O O10 1 0.4174 0.8906 0.6893 1\n O O11 1 0.9194 0.8886 0.6720 1\n O O12 1 0.5826 0.1094 0.3107 1\n O O13 1 0.2537 0.7602 0.9706 1\n O O14 1 0.0806 0.1114 0.3280 1\n O O15 1 0.7398 0.7593 0.9819 1\n O O16 1 0.5897 0.5596 0.3534 1\n O O17 1 0.2602 0.2407 0.0181 1\n O O18 1 0.0818 0.5526 0.3469 1\n O O19 1 0.7463 0.2398 0.0294 1\n O O20 1 0.4103 0.4404 0.6466 1\n O O21 1 0.9182 0.4474 0.6531 1\n", + "output": "data_image0\n_chemical_formula_structural Li4Fe2Co3O12\n_chemical_formula_sum \"Li4 Fe2 Co3 O12\"\n_cell_length_a 5.7266\n_cell_length_b 5.9028\n_cell_length_c 6.6099\n_cell_angle_alpha 105.6192\n_cell_angle_beta 102.7222\n_cell_angle_gamma 88.9822\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.1785 0.1525 0.6524 1.0000\n Li Li2 1.0000 0.8215 0.8475 0.3476 1.0000\n Li Li3 1.0000 0.5000 0.5000 0.0000 1.0000\n Li Li4 1.0000 0.0000 0.5000 0.0000 1.0000\n Fe Fe1 1.0000 0.0000 0.0000 0.0000 1.0000\n Fe Fe2 1.0000 0.3358 0.3316 0.3355 1.0000\n Co Co1 1.0000 0.5000 0.0000 0.0000 1.0000\n Co Co2 1.0000 0.1670 0.6669 0.6623 1.0000\n Co Co3 1.0000 0.8330 0.3331 0.3377 1.0000\n O O1 1.0000 0.4174 0.8906 0.6893 1.0000\n O O2 1.0000 0.9194 0.8886 0.6720 1.0000\n O O3 1.0000 0.5826 0.1094 0.3107 1.0000\n O O4 1.0000 0.2537 0.7602 0.9706 1.0000\n O O5 1.0000 0.0806 0.1114 0.3280 1.0000\n O O6 1.0000 0.7398 0.7593 0.9819 1.0000\n O O7 1.0000 0.5897 0.5596 0.3534 1.0000\n O O8 1.0000 0.2602 0.2407 0.0181 1.0000\n O O9 1.0000 0.0818 0.5526 0.3469 1.0000\n O O10 1.0000 0.7463 0.2398 0.0294 1.0000\n O O11 1.0000 0.4103 0.4404 0.6466 1.0000\n O O12 1.0000 0.9182 0.4474 0.6531 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Th2Ta6O19\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4387\n_cell_length_b 6.4387\n_cell_length_c 20.1976\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th2Ta6O19\n_chemical_formula_sum 'Th4 Ta12 O38'\n_cell_volume 725.1556\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.3333 0.6667 0.5000 1\n Th Th1 1 0.6667 0.3333 0.0000 1\n Th Th2 1 0.6667 0.3333 0.5000 1\n Th Th3 1 0.3333 0.6667 0.0000 1\n Ta Ta4 1 0.6530 0.6530 0.8437 1\n Ta Ta5 1 0.3471 0.0000 0.8437 1\n Ta Ta6 1 0.0000 0.3471 0.8437 1\n Ta Ta7 1 0.0000 0.6530 0.3437 1\n Ta Ta8 1 0.3471 0.0000 0.6563 1\n Ta Ta9 1 0.3471 0.3471 0.3437 1\n Ta Ta10 1 0.6530 0.0000 0.3437 1\n Ta Ta11 1 0.3471 0.3471 0.1563 1\n Ta Ta12 1 0.0000 0.6530 0.1563 1\n Ta Ta13 1 0.0000 0.3471 0.6563 1\n Ta Ta14 1 0.6530 0.6530 0.6563 1\n Ta Ta15 1 0.6530 0.0000 0.1563 1\n O O16 1 0.6667 0.3333 0.1460 1\n O O17 1 0.3333 0.6667 0.6460 1\n O O18 1 0.3333 0.6667 0.3540 1\n O O19 1 0.6667 0.3333 0.8540 1\n O O20 1 0.3333 0.6667 0.8540 1\n O O21 1 0.6667 0.3333 0.3540 1\n O O22 1 0.6667 0.3333 0.6460 1\n O O23 1 0.3333 0.6667 0.1460 1\n O O24 1 0.6192 0.6192 0.9428 1\n O O25 1 0.3808 0.0000 0.9428 1\n O O26 1 0.0000 0.3808 0.9428 1\n O O27 1 0.0000 0.6192 0.4428 1\n O O28 1 0.3808 0.0000 0.5572 1\n O O29 1 0.3808 0.3808 0.4428 1\n O O30 1 0.6192 0.0000 0.4428 1\n O O31 1 0.3808 0.3808 0.0572 1\n O O32 1 0.2364 0.0000 0.1565 1\n O O33 1 0.2364 0.2364 0.6565 1\n O O34 1 0.0000 0.7636 0.6565 1\n O O35 1 0.0000 0.2364 0.1565 1\n O O36 1 0.7636 0.7636 0.1565 1\n O O37 1 0.2364 0.0000 0.3435 1\n O O38 1 0.7636 0.7636 0.3435 1\n O O39 1 0.7636 0.0000 0.6565 1\n O O40 1 0.0000 0.2364 0.3435 1\n O O41 1 0.0000 0.7636 0.8435 1\n O O42 1 0.7636 0.0000 0.8435 1\n O O43 1 0.2364 0.2364 0.8435 1\n O O44 1 0.5970 0.0000 0.2500 1\n O O45 1 0.5970 0.5970 0.7500 1\n O O46 1 0.0000 0.4030 0.7500 1\n O O47 1 0.0000 0.5970 0.2500 1\n O O48 1 0.4030 0.4030 0.2500 1\n O O49 1 0.4030 0.0000 0.7500 1\n O O50 1 0.6192 0.0000 0.0572 1\n O O51 1 0.6192 0.6192 0.5572 1\n O O52 1 0.0000 0.3808 0.5572 1\n O O53 1 0.0000 0.6192 0.0572 1\n", + "output": "data_image0\n_chemical_formula_structural Th4Ta11O38\n_chemical_formula_sum \"Th4 Ta11 O38\"\n_cell_length_a 6.4387\n_cell_length_b 6.4387\n_cell_length_c 20.1976\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1.0000 0.3333 0.6667 0.5000 1.0000\n Th Th2 1.0000 0.6667 0.3333 0.0000 1.0000\n Th Th3 1.0000 0.6667 0.3333 0.5000 1.0000\n Th Th4 1.0000 0.3333 0.6667 0.0000 1.0000\n Ta Ta1 1.0000 0.6530 0.6530 0.8437 1.0000\n Ta Ta2 1.0000 0.3471 0.0000 0.8437 1.0000\n Ta Ta3 1.0000 0.0000 0.3471 0.8437 1.0000\n Ta Ta4 1.0000 0.0000 0.6530 0.3437 1.0000\n Ta Ta5 1.0000 0.3471 0.0000 0.6563 1.0000\n Ta Ta6 1.0000 0.3471 0.3471 0.3437 1.0000\n Ta Ta7 1.0000 0.3471 0.3471 0.1563 1.0000\n Ta Ta8 1.0000 0.0000 0.6530 0.1563 1.0000\n Ta Ta9 1.0000 0.0000 0.3471 0.6563 1.0000\n Ta Ta10 1.0000 0.6530 0.6530 0.6563 1.0000\n Ta Ta11 1.0000 0.6530 0.0000 0.1563 1.0000\n O O1 1.0000 0.6667 0.3333 0.1460 1.0000\n O O2 1.0000 0.3333 0.6667 0.6460 1.0000\n O O3 1.0000 0.3333 0.6667 0.3540 1.0000\n O O4 1.0000 0.6667 0.3333 0.8540 1.0000\n O O5 1.0000 0.3333 0.6667 0.8540 1.0000\n O O6 1.0000 0.6667 0.3333 0.3540 1.0000\n O O7 1.0000 0.6667 0.3333 0.6460 1.0000\n O O8 1.0000 0.3333 0.6667 0.1460 1.0000\n O O9 1.0000 0.6192 0.6192 0.9428 1.0000\n O O10 1.0000 0.3808 0.0000 0.9428 1.0000\n O O11 1.0000 0.0000 0.3808 0.9428 1.0000\n O O12 1.0000 0.0000 0.6192 0.4428 1.0000\n O O13 1.0000 0.3808 0.0000 0.5572 1.0000\n O O14 1.0000 0.3808 0.3808 0.4428 1.0000\n O O15 1.0000 0.6192 0.0000 0.4428 1.0000\n O O16 1.0000 0.3808 0.3808 0.0572 1.0000\n O O17 1.0000 0.2364 0.0000 0.1565 1.0000\n O O18 1.0000 0.2364 0.2364 0.6565 1.0000\n O O19 1.0000 0.0000 0.7636 0.6565 1.0000\n O O20 1.0000 1.0000 0.2364 0.1565 1.0000\n O O21 1.0000 0.7636 0.7636 0.1565 1.0000\n O O22 1.0000 0.2364 0.0000 0.3435 1.0000\n O O23 1.0000 0.7636 0.7636 0.3435 1.0000\n O O24 1.0000 0.7636 0.0000 0.6565 1.0000\n O O25 1.0000 1.0000 0.2364 0.3435 1.0000\n O O26 1.0000 0.0000 0.7636 0.8435 1.0000\n O O27 1.0000 0.7636 0.0000 0.8435 1.0000\n O O28 1.0000 0.2364 0.2364 0.8435 1.0000\n O O29 1.0000 0.5970 0.0000 0.2500 1.0000\n O O30 1.0000 0.5970 0.5970 0.7500 1.0000\n O O31 1.0000 0.0000 0.4030 0.7500 1.0000\n O O32 1.0000 0.0000 0.5970 0.2500 1.0000\n O O33 1.0000 0.4030 0.4030 0.2500 1.0000\n O O34 1.0000 0.4030 0.0000 0.7500 1.0000\n O O35 1.0000 0.6192 0.0000 0.0572 1.0000\n O O36 1.0000 0.6192 0.6192 0.5572 1.0000\n O O37 1.0000 0.0000 0.3808 0.5572 1.0000\n O O38 1.0000 0.0000 0.6192 0.0572 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 1 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Ba3MnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.2026\n_cell_length_b 8.2025\n_cell_length_c 5.5338\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0017\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3MnN3\n_chemical_formula_sum 'Ba6 Mn2 N6'\n_cell_volume 322.4333\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.6371 0.7217 0.7500 1\n Ba Ba1 1 0.9154 0.6371 0.2500 1\n Ba Ba2 1 0.7217 0.0846 0.2500 1\n Ba Ba3 1 0.2783 0.9154 0.7500 1\n Ba Ba4 1 0.0846 0.3629 0.7500 1\n Ba Ba5 1 0.3629 0.2783 0.2500 1\n Mn Mn6 1 0.3333 0.6667 0.2500 1\n Mn Mn7 1 0.6667 0.3333 0.7500 1\n N N8 1 0.8677 0.5509 0.7500 1\n N N9 1 0.3168 0.8677 0.2500 1\n N N10 1 0.5508 0.6832 0.2500 1\n N N11 1 0.4492 0.3168 0.7500 1\n N N12 1 0.6832 0.1322 0.7500 1\n N N13 1 0.1323 0.4492 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Ba5Mn2N6\n_chemical_formula_sum \"Ba5 Mn2 N6\"\n_cell_length_a 8.2026\n_cell_length_b 8.2025\n_cell_length_c 5.5338\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 120.0017\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1.0000 0.6371 0.7217 0.7500 1.0000\n Ba Ba2 1.0000 0.7217 0.0846 0.2500 1.0000\n Ba Ba3 1.0000 0.2783 0.9154 0.7500 1.0000\n Ba Ba4 1.0000 0.0846 0.3629 0.7500 1.0000\n Ba Ba5 1.0000 0.3629 0.2783 0.2500 1.0000\n Mn Mn1 1.0000 0.3333 0.6667 0.2500 1.0000\n Mn Mn2 1.0000 0.6667 0.3333 0.7500 1.0000\n N N1 1.0000 0.8677 0.5509 0.7500 1.0000\n N N2 1.0000 0.3168 0.8677 0.2500 1.0000\n N N3 1.0000 0.5508 0.6832 0.2500 1.0000\n N N4 1.0000 0.4492 0.3168 0.7500 1.0000\n N N5 1.0000 0.6832 0.1322 0.7500 1.0000\n N N6 1.0000 0.1323 0.4492 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_LiSnP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1201\n_cell_length_b 6.6648\n_cell_length_c 9.6781\n_cell_angle_alpha 109.6793\n_cell_angle_beta 91.5270\n_cell_angle_gamma 109.3306\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnP2O7\n_chemical_formula_sum 'Li2 Sn2 P4 O14'\n_cell_volume 289.8729\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0597 0.2475 0.0409 1\n Li Li1 1 0.9403 0.7525 0.9591 1\n Sn Sn2 1 0.1475 0.4486 0.3363 1\n Sn Sn3 1 0.8525 0.5514 0.6637 1\n P P4 1 0.2894 0.9142 0.3787 1\n P P5 1 0.5026 0.5553 0.1406 1\n P P6 1 0.4974 0.4447 0.8594 1\n P P7 1 0.7106 0.0858 0.6213 1\n O O8 1 0.0843 0.9932 0.4057 1\n O O9 1 0.1467 0.8665 0.2753 1\n O O10 1 0.2911 0.5781 0.0242 1\n O O11 1 0.4399 0.6492 0.5254 1\n O O12 1 0.1876 0.3323 0.8824 1\n O O13 1 0.5910 0.3114 0.8222 1\n O O14 1 0.5253 0.1976 0.2958 1\n O O15 1 0.4747 0.8024 0.7042 1\n O O16 1 0.4090 0.6886 0.1778 1\n O O17 1 0.8124 0.6677 0.1176 1\n O O18 1 0.5601 0.3508 0.4746 1\n O O19 1 0.7089 0.4219 0.9758 1\n O O20 1 0.8533 0.1335 0.7247 1\n O O21 1 0.9157 0.0068 0.5943 1\n", + "output": "data_image0\n_chemical_formula_structural Li2Sn2P3O14\n_chemical_formula_sum \"Li2 Sn2 P3 O14\"\n_cell_length_a 5.1201\n_cell_length_b 6.6648\n_cell_length_c 9.6781\n_cell_angle_alpha 109.6793\n_cell_angle_beta 91.5270\n_cell_angle_gamma 109.3306\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1.0000 0.0597 0.2475 0.0409 1.0000\n Li Li2 1.0000 0.9403 0.7525 0.9591 1.0000\n Sn Sn1 1.0000 0.1475 0.4486 0.3363 1.0000\n Sn Sn2 1.0000 0.8525 0.5514 0.6637 1.0000\n P P1 1.0000 0.5026 0.5553 0.1406 1.0000\n P P2 1.0000 0.4974 0.4447 0.8594 1.0000\n P P3 1.0000 0.7106 0.0858 0.6213 1.0000\n O O1 1.0000 0.0843 0.9932 0.4057 1.0000\n O O2 1.0000 0.1467 0.8665 0.2753 1.0000\n O O3 1.0000 0.2911 0.5781 0.0242 1.0000\n O O4 1.0000 0.4399 0.6492 0.5254 1.0000\n O O5 1.0000 0.1876 0.3323 0.8824 1.0000\n O O6 1.0000 0.5910 0.3114 0.8222 1.0000\n O O7 1.0000 0.5253 0.1976 0.2958 1.0000\n O O8 1.0000 0.4747 0.8024 0.7042 1.0000\n O O9 1.0000 0.4090 0.6886 0.1778 1.0000\n O O10 1.0000 0.8124 0.6677 0.1176 1.0000\n O O11 1.0000 0.5601 0.3508 0.4746 1.0000\n O O12 1.0000 0.7089 0.4219 0.9758 1.0000\n O O13 1.0000 0.8533 0.1335 0.7247 1.0000\n O O14 1.0000 0.9157 0.0068 0.5943 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 26 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Cr(PO3)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.7447\n_cell_length_b 11.7447\n_cell_length_c 9.5467\n_cell_angle_alpha 70.1457\n_cell_angle_beta 70.1457\n_cell_angle_gamma 111.0650\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(PO3)3\n_chemical_formula_sum 'Cr6 P18 O54'\n_cell_volume 982.9787\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0211 0.8591 0.2725 1\n Cr Cr1 1 0.8591 0.0211 0.7725 1\n Cr Cr2 1 0.1686 0.6716 0.8024 1\n Cr Cr3 1 0.6716 0.1686 0.3024 1\n Cr Cr4 1 0.5294 0.3543 0.7695 1\n Cr Cr5 1 0.3543 0.5294 0.2695 1\n P P6 1 0.7778 0.8434 0.5864 1\n P P7 1 0.8434 0.7778 0.0864 1\n P P8 1 0.0967 0.4885 0.6160 1\n P P9 1 0.4885 0.0967 0.1160 1\n P P10 1 0.1521 0.4240 0.1190 1\n P P11 1 0.4240 0.1521 0.6190 1\n P P12 1 0.2198 0.1836 0.5054 1\n P P13 1 0.1836 0.2198 0.0054 1\n P P14 1 0.8775 0.5045 0.5182 1\n P P15 1 0.5045 0.8775 0.0182 1\n P P16 1 0.6111 0.5613 0.9316 1\n P P17 1 0.5613 0.6111 0.4316 1\n P P18 1 0.8138 0.5214 0.0554 1\n P P19 1 0.5214 0.8138 0.5554 1\n P P20 1 0.8709 0.2637 0.4655 1\n P P21 1 0.2637 0.8709 0.9655 1\n P P22 1 0.2029 0.9292 0.4643 1\n P P23 1 0.9292 0.2029 0.9643 1\n O O24 1 0.8190 0.6234 0.1334 1\n O O25 1 0.6234 0.8190 0.6334 1\n O O26 1 0.9136 0.6453 0.3848 1\n O O27 1 0.6453 0.9136 0.8848 1\n O O28 1 0.0764 0.8520 0.4524 1\n O O29 1 0.8520 0.0764 0.9524 1\n O O30 1 0.9568 0.5883 0.8970 1\n O O31 1 0.5883 0.9568 0.3970 1\n O O32 1 0.6009 0.1871 0.1385 1\n O O33 1 0.1871 0.6009 0.6385 1\n O O34 1 0.5218 0.4524 0.9044 1\n O O35 1 0.4524 0.5218 0.4044 1\n O O36 1 0.7013 0.5088 0.9953 1\n O O37 1 0.5088 0.7013 0.4953 1\n O O38 1 0.9709 0.8669 0.0893 1\n O O39 1 0.8669 0.9709 0.5893 1\n O O40 1 0.7482 0.3773 0.2114 1\n O O41 1 0.3773 0.7482 0.7114 1\n O O42 1 0.0025 0.5389 0.5587 1\n O O43 1 0.5389 0.0025 0.0587 1\n O O44 1 0.5306 0.2589 0.6324 1\n O O45 1 0.2589 0.5306 0.1324 1\n O O46 1 0.3243 0.2834 0.8449 1\n O O47 1 0.2834 0.3243 0.3449 1\n O O48 1 0.7391 0.7024 0.7456 1\n O O49 1 0.7024 0.7391 0.2456 1\n O O50 1 0.7355 0.4118 0.6889 1\n O O51 1 0.4118 0.7355 0.1889 1\n O O52 1 0.8953 0.4188 0.4190 1\n O O53 1 0.4188 0.8953 0.9190 1\n O O54 1 0.3023 0.0129 0.8082 1\n O O55 1 0.0129 0.3023 0.3082 1\n O O56 1 0.3454 0.9737 0.3012 1\n O O57 1 0.9737 0.3454 0.8012 1\n O O58 1 0.4558 0.1747 0.9906 1\n O O59 1 0.1747 0.4558 0.4906 1\n O O60 1 0.5984 0.5340 0.5517 1\n O O61 1 0.5340 0.5984 0.0517 1\n O O62 1 0.1725 0.7449 0.9625 1\n O O63 1 0.7449 0.1725 0.4625 1\n O O64 1 0.8414 0.8440 0.4202 1\n O O65 1 0.8440 0.8414 0.9202 1\n O O66 1 0.1996 0.8699 0.1319 1\n O O67 1 0.8699 0.1996 0.6319 1\n O O68 1 0.2005 0.8527 0.6278 1\n O O69 1 0.8527 0.2005 0.1278 1\n O O70 1 0.4841 0.1110 0.4924 1\n O O71 1 0.1110 0.4841 0.9924 1\n O O72 1 0.3282 0.2070 0.5737 1\n O O73 1 0.2070 0.3282 0.0737 1\n O O74 1 0.2290 0.0816 0.4314 1\n O O75 1 0.0816 0.2290 0.9314 1\n O O76 1 0.1150 0.0734 0.1584 1\n O O77 1 0.0734 0.1150 0.6584 1\n", + "output": "data_image0\n_chemical_formula_structural Cr6P18O53\n_chemical_formula_sum \"Cr6 P18 O53\"\n_cell_length_a 11.7447\n_cell_length_b 11.7447\n_cell_length_c 9.5467\n_cell_angle_alpha 70.1457\n_cell_angle_beta 70.1457\n_cell_angle_gamma 111.0650\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1.0000 0.0211 0.8591 0.2725 1.0000\n Cr Cr2 1.0000 0.8591 0.0211 0.7725 1.0000\n Cr Cr3 1.0000 0.1686 0.6716 0.8024 1.0000\n Cr Cr4 1.0000 0.6716 0.1686 0.3024 1.0000\n Cr Cr5 1.0000 0.5294 0.3543 0.7695 1.0000\n Cr Cr6 1.0000 0.3543 0.5294 0.2695 1.0000\n P P1 1.0000 0.7778 0.8434 0.5864 1.0000\n P P2 1.0000 0.8434 0.7778 0.0864 1.0000\n P P3 1.0000 0.0967 0.4885 0.6160 1.0000\n P P4 1.0000 0.4885 0.0967 0.1160 1.0000\n P P5 1.0000 0.1521 0.4240 0.1190 1.0000\n P P6 1.0000 0.4240 0.1521 0.6190 1.0000\n P P7 1.0000 0.2198 0.1836 0.5054 1.0000\n P P8 1.0000 0.1836 0.2198 0.0054 1.0000\n P P9 1.0000 0.8775 0.5045 0.5182 1.0000\n P P10 1.0000 0.5045 0.8775 0.0182 1.0000\n P P11 1.0000 0.6111 0.5613 0.9316 1.0000\n P P12 1.0000 0.5613 0.6111 0.4316 1.0000\n P P13 1.0000 0.8138 0.5214 0.0554 1.0000\n P P14 1.0000 0.5214 0.8138 0.5554 1.0000\n P P15 1.0000 0.8709 0.2637 0.4655 1.0000\n P P16 1.0000 0.2637 0.8709 0.9655 1.0000\n P P17 1.0000 0.2029 0.9292 0.4643 1.0000\n P P18 1.0000 0.9292 0.2029 0.9643 1.0000\n O O1 1.0000 0.8190 0.6234 0.1334 1.0000\n O O2 1.0000 0.6234 0.8190 0.6334 1.0000\n O O3 1.0000 0.6453 0.9136 0.8848 1.0000\n O O4 1.0000 0.0764 0.8520 0.4524 1.0000\n O O5 1.0000 0.8520 0.0764 0.9524 1.0000\n O O6 1.0000 0.9568 0.5883 0.8970 1.0000\n O O7 1.0000 0.5883 0.9568 0.3970 1.0000\n O O8 1.0000 0.6009 0.1871 0.1385 1.0000\n O O9 1.0000 0.1871 0.6009 0.6385 1.0000\n O O10 1.0000 0.5218 0.4524 0.9044 1.0000\n O O11 1.0000 0.4524 0.5218 0.4044 1.0000\n O O12 1.0000 0.7013 0.5088 0.9953 1.0000\n O O13 1.0000 0.5088 0.7013 0.4953 1.0000\n O O14 1.0000 0.9709 0.8669 0.0893 1.0000\n O O15 1.0000 0.8669 0.9709 0.5893 1.0000\n O O16 1.0000 0.7482 0.3773 0.2114 1.0000\n O O17 1.0000 0.3773 0.7482 0.7114 1.0000\n O O18 1.0000 0.0025 0.5389 0.5587 1.0000\n O O19 1.0000 0.5389 0.0025 0.0587 1.0000\n O O20 1.0000 0.5306 0.2589 0.6324 1.0000\n O O21 1.0000 0.2589 0.5306 0.1324 1.0000\n O O22 1.0000 0.3243 0.2834 0.8449 1.0000\n O O23 1.0000 0.2834 0.3243 0.3449 1.0000\n O O24 1.0000 0.7391 0.7024 0.7456 1.0000\n O O25 1.0000 0.7024 0.7391 0.2456 1.0000\n O O26 1.0000 0.7355 0.4118 0.6889 1.0000\n O O27 1.0000 0.4118 0.7355 0.1889 1.0000\n O O28 1.0000 0.8953 0.4188 0.4190 1.0000\n O O29 1.0000 0.4188 0.8953 0.9190 1.0000\n O O30 1.0000 0.3023 0.0129 0.8082 1.0000\n O O31 1.0000 0.0129 0.3023 0.3082 1.0000\n O O32 1.0000 0.3454 0.9737 0.3012 1.0000\n O O33 1.0000 0.9737 0.3454 0.8012 1.0000\n O O34 1.0000 0.4558 0.1747 0.9906 1.0000\n O O35 1.0000 0.1747 0.4558 0.4906 1.0000\n O O36 1.0000 0.5984 0.5340 0.5517 1.0000\n O O37 1.0000 0.5340 0.5984 0.0517 1.0000\n O O38 1.0000 0.1725 0.7449 0.9625 1.0000\n O O39 1.0000 0.7449 0.1725 0.4625 1.0000\n O O40 1.0000 0.8414 0.8440 0.4202 1.0000\n O O41 1.0000 0.8440 0.8414 0.9202 1.0000\n O O42 1.0000 0.1996 0.8699 0.1319 1.0000\n O O43 1.0000 0.8699 0.1996 0.6319 1.0000\n O O44 1.0000 0.2005 0.8527 0.6278 1.0000\n O O45 1.0000 0.8527 0.2005 0.1278 1.0000\n O O46 1.0000 0.4841 0.1110 0.4924 1.0000\n O O47 1.0000 0.1110 0.4841 0.9924 1.0000\n O O48 1.0000 0.3282 0.2070 0.5737 1.0000\n O O49 1.0000 0.2070 0.3282 0.0737 1.0000\n O O50 1.0000 0.2290 0.0816 0.4314 1.0000\n O O51 1.0000 0.0816 0.2290 0.9314 1.0000\n O O52 1.0000 0.1150 0.0734 0.1584 1.0000\n O O53 1.0000 0.0734 0.1150 0.6584 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 11 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Sm(CuO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6892\n_cell_length_b 5.7728\n_cell_length_c 6.2671\n_cell_angle_alpha 116.7501\n_cell_angle_beta 116.3128\n_cell_angle_gamma 91.3086\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(CuO2)2\n_chemical_formula_sum 'Sm2 Cu4 O8'\n_cell_volume 158.2713\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.8746 0.1246 0.7493 1\n Sm Sm1 1 0.1254 0.8754 0.2507 1\n Cu Cu2 1 0.5000 0.0000 0.0000 1\n Cu Cu3 1 0.5000 0.5000 0.0000 1\n Cu Cu4 1 -0.0000 0.5000 0.5000 1\n Cu Cu5 1 0.5000 0.5000 0.5000 1\n O O6 1 0.7130 0.5275 0.8551 1\n O O7 1 0.1422 0.8276 0.8551 1\n O O8 1 0.2870 0.4725 0.1449 1\n O O9 1 0.8578 0.1724 0.1449 1\n O O10 1 0.5374 0.1405 0.3487 1\n O O11 1 0.8112 0.7082 0.3486 1\n O O12 1 0.1888 0.2918 0.6514 1\n O O13 1 0.4626 0.8595 0.6513 1\n", + "output": "data_image0\n_chemical_formula_structural Sm2Cu4O7\n_chemical_formula_sum \"Sm2 Cu4 O7\"\n_cell_length_a 5.6892\n_cell_length_b 5.7728\n_cell_length_c 6.2671\n_cell_angle_alpha 116.7501\n_cell_angle_beta 116.3128\n_cell_angle_gamma 91.3086\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1.0000 0.8746 0.1246 0.7493 1.0000\n Sm Sm2 1.0000 0.1254 0.8754 0.2507 1.0000\n Cu Cu1 1.0000 0.5000 0.0000 0.0000 1.0000\n Cu Cu2 1.0000 0.5000 0.5000 0.0000 1.0000\n Cu Cu3 1.0000 1.0000 0.5000 0.5000 1.0000\n Cu Cu4 1.0000 0.5000 0.5000 0.5000 1.0000\n O O1 1.0000 0.7130 0.5275 0.8551 1.0000\n O O2 1.0000 0.1422 0.8276 0.8551 1.0000\n O O3 1.0000 0.2870 0.4725 0.1449 1.0000\n O O4 1.0000 0.8578 0.1724 0.1449 1.0000\n O O5 1.0000 0.5374 0.1405 0.3487 1.0000\n O O6 1.0000 0.1888 0.2918 0.6514 1.0000\n O O7 1.0000 0.4626 0.8595 0.6513 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 18 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Tc7B3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4665\n_cell_length_b 7.4665\n_cell_length_c 4.8299\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc7B3\n_chemical_formula_sum 'Tc14 B6'\n_cell_volume 233.1910\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.5456 0.4544 0.0484 1\n Tc Tc1 1 0.4544 0.5456 0.5484 1\n Tc Tc2 1 0.5456 0.0913 0.0484 1\n Tc Tc3 1 0.9087 0.4544 0.0484 1\n Tc Tc4 1 0.0913 0.5456 0.5484 1\n Tc Tc5 1 0.4544 0.9087 0.5484 1\n Tc Tc6 1 0.1237 0.8763 0.2549 1\n Tc Tc7 1 0.8763 0.1237 0.7549 1\n Tc Tc8 1 0.1237 0.2474 0.2549 1\n Tc Tc9 1 0.7526 0.8763 0.2549 1\n Tc Tc10 1 0.2474 0.1237 0.7549 1\n Tc Tc11 1 0.8763 0.7526 0.7549 1\n Tc Tc12 1 0.3333 0.6667 0.0819 1\n Tc Tc13 1 0.6667 0.3333 0.5819 1\n B B14 1 0.8107 0.6215 0.3401 1\n B B15 1 0.1893 0.8107 0.8401 1\n B B16 1 0.8107 0.1893 0.3401 1\n B B17 1 0.3785 0.1893 0.3401 1\n B B18 1 0.6215 0.8107 0.8401 1\n B B19 1 0.1893 0.3785 0.8401 1\n", + "output": "data_image0\n_chemical_formula_structural Tc14B5\n_chemical_formula_sum \"Tc14 B5\"\n_cell_length_a 7.4665\n_cell_length_b 7.4665\n_cell_length_c 4.8299\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 119.9998\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc1 1.0000 0.5456 0.4544 0.0484 1.0000\n Tc Tc2 1.0000 0.4544 0.5456 0.5484 1.0000\n Tc Tc3 1.0000 0.5456 0.0913 0.0484 1.0000\n Tc Tc4 1.0000 0.9087 0.4544 0.0484 1.0000\n Tc Tc5 1.0000 0.0913 0.5456 0.5484 1.0000\n Tc Tc6 1.0000 0.4544 0.9087 0.5484 1.0000\n Tc Tc7 1.0000 0.1237 0.8763 0.2549 1.0000\n Tc Tc8 1.0000 0.8763 0.1237 0.7549 1.0000\n Tc Tc9 1.0000 0.1237 0.2474 0.2549 1.0000\n Tc Tc10 1.0000 0.7526 0.8763 0.2549 1.0000\n Tc Tc11 1.0000 0.2474 0.1237 0.7549 1.0000\n Tc Tc12 1.0000 0.8763 0.7526 0.7549 1.0000\n Tc Tc13 1.0000 0.3333 0.6667 0.0819 1.0000\n Tc Tc14 1.0000 0.6667 0.3333 0.5819 1.0000\n B B1 1.0000 0.8107 0.6215 0.3401 1.0000\n B B2 1.0000 0.1893 0.8107 0.8401 1.0000\n B B3 1.0000 0.8107 0.1893 0.3401 1.0000\n B B4 1.0000 0.3785 0.1893 0.3401 1.0000\n B B5 1.0000 0.1893 0.3785 0.8401 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 4 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Te6RhCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.0685\n_cell_length_b 9.0685\n_cell_length_c 9.0685\n_cell_angle_alpha 107.8302\n_cell_angle_beta 107.8302\n_cell_angle_gamma 107.8302\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te6RhCl3\n_chemical_formula_sum 'Te12 Rh2 Cl6'\n_cell_volume 606.4810\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.8109 0.8270 0.0798 1\n Te Te1 1 0.0798 0.8109 0.8270 1\n Te Te2 1 0.8270 0.0798 0.8109 1\n Te Te3 1 0.6730 0.6891 0.4202 1\n Te Te4 1 0.6891 0.4202 0.6730 1\n Te Te5 1 0.4202 0.6730 0.6891 1\n Te Te6 1 0.1891 0.1730 0.9202 1\n Te Te7 1 0.9202 0.1891 0.1730 1\n Te Te8 1 0.1730 0.9202 0.1891 1\n Te Te9 1 0.3270 0.3109 0.5798 1\n Te Te10 1 0.3109 0.5798 0.3270 1\n Te Te11 1 0.5798 0.3270 0.3109 1\n Rh Rh12 1 0.7500 0.7500 0.7500 1\n Rh Rh13 1 0.2500 0.2500 0.2500 1\n Cl Cl14 1 0.0143 0.7500 0.4857 1\n Cl Cl15 1 0.7500 0.4857 0.0143 1\n Cl Cl16 1 0.4857 0.0143 0.7500 1\n Cl Cl17 1 0.9857 0.2500 0.5143 1\n Cl Cl18 1 0.2500 0.5143 0.9857 1\n Cl Cl19 1 0.5143 0.9857 0.2500 1\n", + "output": "data_image0\n_chemical_formula_structural Te11Rh2Cl6\n_chemical_formula_sum \"Te11 Rh2 Cl6\"\n_cell_length_a 9.0685\n_cell_length_b 9.0685\n_cell_length_c 9.0685\n_cell_angle_alpha 107.8302\n_cell_angle_beta 107.8302\n_cell_angle_gamma 107.8302\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1.0000 0.8109 0.8270 0.0798 1.0000\n Te Te2 1.0000 0.0798 0.8109 0.8270 1.0000\n Te Te3 1.0000 0.8270 0.0798 0.8109 1.0000\n Te Te4 1.0000 0.6730 0.6891 0.4202 1.0000\n Te Te5 1.0000 0.4202 0.6730 0.6891 1.0000\n Te Te6 1.0000 0.1891 0.1730 0.9202 1.0000\n Te Te7 1.0000 0.9202 0.1891 0.1730 1.0000\n Te Te8 1.0000 0.1730 0.9202 0.1891 1.0000\n Te Te9 1.0000 0.3270 0.3109 0.5798 1.0000\n Te Te10 1.0000 0.3109 0.5798 0.3270 1.0000\n Te Te11 1.0000 0.5798 0.3270 0.3109 1.0000\n Rh Rh1 1.0000 0.7500 0.7500 0.7500 1.0000\n Rh Rh2 1.0000 0.2500 0.2500 0.2500 1.0000\n Cl Cl1 1.0000 0.0143 0.7500 0.4857 1.0000\n Cl Cl2 1.0000 0.7500 0.4857 0.0143 1.0000\n Cl Cl3 1.0000 0.4857 0.0143 0.7500 1.0000\n Cl Cl4 1.0000 0.9857 0.2500 0.5143 1.0000\n Cl Cl5 1.0000 0.2500 0.5143 0.9857 1.0000\n Cl Cl6 1.0000 0.5143 0.9857 0.2500 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 22 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Np3S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.4776\n_cell_length_b 8.0770\n_cell_length_c 11.8413\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Np3S5\n_chemical_formula_sum 'Np12 S20'\n_cell_volume 715.1725\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0216 0.0024 0.6764 1\n Np Np1 1 0.5216 0.9976 0.8236 1\n Np Np2 1 0.4784 0.4976 0.1764 1\n Np Np3 1 0.9784 0.5024 0.3236 1\n Np Np4 1 0.9784 0.9976 0.3236 1\n Np Np5 1 0.4784 0.0024 0.1764 1\n Np Np6 1 0.5216 0.5024 0.8236 1\n Np Np7 1 0.0216 0.4976 0.6764 1\n Np Np8 1 0.5606 0.2500 0.5052 1\n Np Np9 1 0.0606 0.7500 0.9948 1\n Np Np10 1 0.9394 0.2500 0.0052 1\n Np Np11 1 0.4394 0.7500 0.4948 1\n S S12 1 0.3338 0.2500 0.6881 1\n S S13 1 0.8338 0.7500 0.8119 1\n S S14 1 0.1662 0.2500 0.1881 1\n S S15 1 0.6662 0.7500 0.3119 1\n S S16 1 0.9567 0.2500 0.5012 1\n S S17 1 0.4567 0.7500 -0.0012 1\n S S18 1 0.5433 0.2500 0.0012 1\n S S19 1 0.0433 0.7500 0.4988 1\n S S20 1 0.6663 0.5376 0.5969 1\n S S21 1 0.1663 0.4624 0.9031 1\n S S22 1 0.8337 0.9624 0.0969 1\n S S23 1 0.3337 0.0376 0.4031 1\n S S24 1 0.3337 0.4624 0.4031 1\n S S25 1 0.8337 0.5376 0.0969 1\n S S26 1 0.1663 0.0376 0.9031 1\n S S27 1 0.6663 0.9624 0.5969 1\n S S28 1 0.8074 0.2500 0.7875 1\n S S29 1 0.3074 0.7500 0.7125 1\n S S30 1 0.6926 0.2500 0.2875 1\n S S31 1 0.1926 0.7500 0.2125 1\n", + "output": "data_image0\n_chemical_formula_structural Np12S19\n_chemical_formula_sum \"Np12 S19\"\n_cell_length_a 7.4776\n_cell_length_b 8.0770\n_cell_length_c 11.8413\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1.0000 0.0216 0.0024 0.6764 1.0000\n Np Np2 1.0000 0.5216 0.9976 0.8236 1.0000\n Np Np3 1.0000 0.4784 0.4976 0.1764 1.0000\n Np Np4 1.0000 0.9784 0.5024 0.3236 1.0000\n Np Np5 1.0000 0.9784 0.9976 0.3236 1.0000\n Np Np6 1.0000 0.4784 0.0024 0.1764 1.0000\n Np Np7 1.0000 0.5216 0.5024 0.8236 1.0000\n Np Np8 1.0000 0.0216 0.4976 0.6764 1.0000\n Np Np9 1.0000 0.5606 0.2500 0.5052 1.0000\n Np Np10 1.0000 0.0606 0.7500 0.9948 1.0000\n Np Np11 1.0000 0.9394 0.2500 0.0052 1.0000\n Np Np12 1.0000 0.4394 0.7500 0.4948 1.0000\n S S1 1.0000 0.3338 0.2500 0.6881 1.0000\n S S2 1.0000 0.8338 0.7500 0.8119 1.0000\n S S3 1.0000 0.1662 0.2500 0.1881 1.0000\n S S4 1.0000 0.6662 0.7500 0.3119 1.0000\n S S5 1.0000 0.9567 0.2500 0.5012 1.0000\n S S6 1.0000 0.4567 0.7500 0.9988 1.0000\n S S7 1.0000 0.5433 0.2500 0.0012 1.0000\n S S8 1.0000 0.0433 0.7500 0.4988 1.0000\n S S9 1.0000 0.6663 0.5376 0.5969 1.0000\n S S10 1.0000 0.1663 0.4624 0.9031 1.0000\n S S11 1.0000 0.3337 0.0376 0.4031 1.0000\n S S12 1.0000 0.3337 0.4624 0.4031 1.0000\n S S13 1.0000 0.8337 0.5376 0.0969 1.0000\n S S14 1.0000 0.1663 0.0376 0.9031 1.0000\n S S15 1.0000 0.6663 0.9624 0.5969 1.0000\n S S16 1.0000 0.8074 0.2500 0.7875 1.0000\n S S17 1.0000 0.3074 0.7500 0.7125 1.0000\n S S18 1.0000 0.6926 0.2500 0.2875 1.0000\n S S19 1.0000 0.1926 0.7500 0.2125 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 10 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Er2Ga8Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1704\n_cell_length_b 4.1704\n_cell_length_c 10.9669\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Ga8Co\n_chemical_formula_sum 'Er2 Ga8 Co1'\n_cell_volume 190.7417\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 1.0000 0.0000 0.3057 1\n Er Er1 1 -0.0000 -0.0000 0.6943 1\n Ga Ga2 1 0.5000 -0.0000 0.1159 1\n Ga Ga3 1 -0.0000 0.5000 0.1159 1\n Ga Ga4 1 0.5000 0.5000 0.3050 1\n Ga Ga5 1 0.5000 -0.0000 0.5000 1\n Ga Ga6 1 0.0000 0.5000 0.5000 1\n Ga Ga7 1 0.5000 0.5000 0.6950 1\n Ga Ga8 1 0.5000 0.0000 0.8841 1\n Ga Ga9 1 0.0000 0.5000 0.8841 1\n Co Co10 1 0.0000 0.0000 -0.0000 1\n", + "output": "data_image0\n_chemical_formula_structural Er2Ga8\n_chemical_formula_sum \"Er2 Ga8\"\n_cell_length_a 4.1704\n_cell_length_b 4.1704\n_cell_length_c 10.9669\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0004\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1.0000 1.0000 1e-06 0.3057 1.0000\n Er Er2 1.0000 0.0000 0.0000 0.6943 1.0000\n Ga Ga1 1.0000 0.5000 0.0000 0.1159 1.0000\n Ga Ga2 1.0000 0.0000 0.5000 0.1159 1.0000\n Ga Ga3 1.0000 0.5000 0.5000 0.3050 1.0000\n Ga Ga4 1.0000 0.5000 0.0000 0.5000 1.0000\n Ga Ga5 1.0000 1e-06 0.5000 0.5000 1.0000\n Ga Ga6 1.0000 0.5000 0.5000 0.6950 1.0000\n Ga Ga7 1.0000 0.5000 0.0000 0.8841 1.0000\n Ga Ga8 1.0000 0.0000 0.5000 0.8841 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 8 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_Pr7O12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1383\n_cell_length_b 8.6809\n_cell_length_c 8.6809\n_cell_angle_alpha 120.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr7O12\n_chemical_formula_sum 'Pr7 O12'\n_cell_volume 400.6033\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0000 0.0000 0.0000 1\n Pr Pr1 1 0.8612 0.6081 0.3072 1\n Pr Pr2 1 0.6991 0.1388 0.5307 1\n Pr Pr3 1 0.3919 0.3009 0.1621 1\n Pr Pr4 1 0.1388 0.3919 0.6928 1\n Pr Pr5 1 0.3009 0.8612 0.4693 1\n Pr Pr6 1 0.6081 0.6991 0.8379 1\n O O7 1 0.9338 0.6744 0.7349 1\n O O8 1 0.0605 0.0662 0.3918 1\n O O9 1 0.3256 0.9395 0.8733 1\n O O10 1 0.0662 0.3256 0.2651 1\n O O11 1 0.9395 0.9338 0.6082 1\n O O12 1 0.6744 0.0605 0.1267 1\n O O13 1 0.5809 0.8210 0.2593 1\n O O14 1 0.4383 0.4191 0.5981 1\n O O15 1 0.1790 0.5617 0.1426 1\n O O16 1 0.4191 0.1790 0.7407 1\n O O17 1 0.5617 0.5809 0.4019 1\n O O18 1 0.8210 0.4383 0.8574 1\n", + "output": "data_image0\n_chemical_formula_structural Pr7O11\n_chemical_formula_sum \"Pr7 O11\"\n_cell_length_a 6.1383\n_cell_length_b 8.6809\n_cell_length_c 8.6809\n_cell_angle_alpha 120.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1.0000 0.0000 0.0000 0.0000 1.0000\n Pr Pr2 1.0000 0.8612 0.6081 0.3072 1.0000\n Pr Pr3 1.0000 0.6991 0.1388 0.5307 1.0000\n Pr Pr4 1.0000 0.3919 0.3009 0.1621 1.0000\n Pr Pr5 1.0000 0.1388 0.3919 0.6928 1.0000\n Pr Pr6 1.0000 0.3009 0.8612 0.4693 1.0000\n Pr Pr7 1.0000 0.6081 0.6991 0.8379 1.0000\n O O1 1.0000 0.9338 0.6744 0.7349 1.0000\n O O2 1.0000 0.3256 0.9395 0.8733 1.0000\n O O3 1.0000 0.0662 0.3256 0.2651 1.0000\n O O4 1.0000 0.9395 0.9338 0.6082 1.0000\n O O5 1.0000 0.6744 0.0605 0.1267 1.0000\n O O6 1.0000 0.5809 0.8210 0.2593 1.0000\n O O7 1.0000 0.4383 0.4191 0.5981 1.0000\n O O8 1.0000 0.1790 0.5617 0.1426 1.0000\n O O9 1.0000 0.4191 0.1790 0.7407 1.0000\n O O10 1.0000 0.5617 0.5809 0.4019 1.0000\n O O11 1.0000 0.8210 0.4383 0.8574 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 32 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_La8Al7GaO24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6521\n_cell_length_b 7.6521\n_cell_length_c 7.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La8Al7GaO24\n_chemical_formula_sum 'La8 Al7 Ga1 O24'\n_cell_volume 448.0743\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.2502 0.2502 0.2502 1\n La La1 1 0.2502 0.2502 0.7498 1\n La La2 1 0.2502 0.7498 0.2502 1\n La La3 1 0.2502 0.7498 0.7498 1\n La La4 1 0.7498 0.2502 0.2502 1\n La La5 1 0.7498 0.2502 0.7498 1\n La La6 1 0.7498 0.7498 0.2502 1\n La La7 1 0.7498 0.7498 0.7498 1\n Al Al8 1 0.0000 0.0000 0.5000 1\n Al Al9 1 0.0000 0.5000 0.0000 1\n Al Al10 1 0.0000 0.5000 0.5000 1\n Al Al11 1 0.5000 0.0000 0.0000 1\n Al Al12 1 0.5000 0.0000 0.5000 1\n Al Al13 1 0.5000 0.5000 0.0000 1\n Al Al14 1 0.5000 0.5000 0.5000 1\n Ga Ga15 1 0.0000 0.0000 0.0000 1\n O O16 1 0.0000 0.2557 0.0000 1\n O O17 1 0.0000 0.2504 0.5000 1\n O O18 1 0.0000 0.7443 0.0000 1\n O O19 1 0.0000 0.7496 0.5000 1\n O O20 1 0.5000 0.2504 0.0000 1\n O O21 1 0.5000 0.2501 0.5000 1\n O O22 1 0.5000 0.7496 0.0000 1\n O O23 1 0.5000 0.7499 0.5000 1\n O O24 1 0.0000 0.0000 0.2557 1\n O O25 1 0.0000 0.0000 0.7443 1\n O O26 1 0.0000 0.5000 0.2504 1\n O O27 1 0.0000 0.5000 0.7496 1\n O O28 1 0.5000 0.0000 0.2504 1\n O O29 1 0.5000 0.0000 0.7496 1\n O O30 1 0.5000 0.5000 0.2501 1\n O O31 1 0.5000 0.5000 0.7499 1\n O O32 1 0.2557 0.0000 0.0000 1\n O O33 1 0.2504 0.0000 0.5000 1\n O O34 1 0.2504 0.5000 0.0000 1\n O O35 1 0.2501 0.5000 0.5000 1\n O O36 1 0.7443 0.0000 0.0000 1\n O O37 1 0.7496 0.0000 0.5000 1\n O O38 1 0.7496 0.5000 0.0000 1\n O O39 1 0.7499 0.5000 0.5000 1\n", + "output": "data_image0\n_chemical_formula_structural La8Al7GaO23\n_chemical_formula_sum \"La8 Al7 Ga1 O23\"\n_cell_length_a 7.6521\n_cell_length_b 7.6521\n_cell_length_c 7.6521\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1.0000 0.2502 0.2502 0.2502 1.0000\n La La2 1.0000 0.2502 0.2502 0.7498 1.0000\n La La3 1.0000 0.2502 0.7498 0.2502 1.0000\n La La4 1.0000 0.2502 0.7498 0.7498 1.0000\n La La5 1.0000 0.7498 0.2502 0.2502 1.0000\n La La6 1.0000 0.7498 0.2502 0.7498 1.0000\n La La7 1.0000 0.7498 0.7498 0.2502 1.0000\n La La8 1.0000 0.7498 0.7498 0.7498 1.0000\n Al Al1 1.0000 0.0000 0.0000 0.5000 1.0000\n Al Al2 1.0000 0.0000 0.5000 0.0000 1.0000\n Al Al3 1.0000 0.0000 0.5000 0.5000 1.0000\n Al Al4 1.0000 0.5000 0.0000 0.0000 1.0000\n Al Al5 1.0000 0.5000 0.0000 0.5000 1.0000\n Al Al6 1.0000 0.5000 0.5000 0.0000 1.0000\n Al Al7 1.0000 0.5000 0.5000 0.5000 1.0000\n Ga Ga1 1.0000 0.0000 0.0000 0.0000 1.0000\n O O1 1.0000 0.0000 0.2557 0.0000 1.0000\n O O2 1.0000 0.0000 0.2504 0.5000 1.0000\n O O3 1.0000 0.0000 0.7443 0.0000 1.0000\n O O4 1.0000 0.0000 0.7496 0.5000 1.0000\n O O5 1.0000 0.5000 0.2504 0.0000 1.0000\n O O6 1.0000 0.5000 0.2501 0.5000 1.0000\n O O7 1.0000 0.5000 0.7496 0.0000 1.0000\n O O8 1.0000 0.5000 0.7499 0.5000 1.0000\n O O9 1.0000 0.0000 0.0000 0.2557 1.0000\n O O10 1.0000 0.0000 0.0000 0.7443 1.0000\n O O11 1.0000 0.0000 0.5000 0.2504 1.0000\n O O12 1.0000 0.0000 0.5000 0.7496 1.0000\n O O13 1.0000 0.5000 0.0000 0.2504 1.0000\n O O14 1.0000 0.5000 0.0000 0.7496 1.0000\n O O15 1.0000 0.5000 0.5000 0.2501 1.0000\n O O16 1.0000 0.5000 0.5000 0.7499 1.0000\n O O17 1.0000 0.2504 0.0000 0.5000 1.0000\n O O18 1.0000 0.2504 0.5000 0.0000 1.0000\n O O19 1.0000 0.2501 0.5000 0.5000 1.0000\n O O20 1.0000 0.7443 0.0000 0.0000 1.0000\n O O21 1.0000 0.7496 0.0000 0.5000 1.0000\n O O22 1.0000 0.7496 0.5000 0.0000 1.0000\n O O23 1.0000 0.7499 0.5000 0.5000 1.0000\n" + }, + { + "action_prompt": "Remove the atom at index 0 from the cif file. The indices of atoms are started from 0.", + "input": "# generated using pymatgen\ndata_TlGeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1812\n_cell_length_b 9.5026\n_cell_length_c 15.5490\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGeBr3\n_chemical_formula_sum 'Tl4 Ge4 Br12'\n_cell_volume 617.8031\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.7500 0.0790 0.6686 1\n Tl Tl1 1 0.2500 0.9210 0.3314 1\n Tl Tl2 1 0.7500 0.5790 0.8314 1\n Tl Tl3 1 0.2500 0.4210 0.1686 1\n Ge Ge4 1 0.2500 0.1618 0.9361 1\n Ge Ge5 1 0.7500 0.8382 0.0639 1\n Ge Ge6 1 0.2500 0.6618 0.5639 1\n Ge Ge7 1 0.7500 0.3382 0.4361 1\n Br Br8 1 0.7500 0.3328 0.0036 1\n Br Br9 1 0.2500 0.6672 0.9964 1\n Br Br10 1 0.7500 0.8328 0.4964 1\n Br Br11 1 0.2500 0.1672 0.5036 1\n Br Br12 1 0.2500 0.0176 0.1199 1\n Br Br13 1 0.7500 0.9824 0.8801 1\n Br Br14 1 0.2500 0.5176 0.3801 1\n Br Br15 1 0.7500 0.4824 0.6199 1\n Br Br16 1 0.2500 0.2966 0.7927 1\n Br Br17 1 0.7500 0.7034 0.2073 1\n Br Br18 1 0.2500 0.7966 0.7073 1\n Br Br19 1 0.7500 0.2034 0.2927 1\n", + "output": "data_image0\n_chemical_formula_structural Tl3Ge4Br12\n_chemical_formula_sum \"Tl3 Ge4 Br12\"\n_cell_length_a 4.1812\n_cell_length_b 9.5026\n_cell_length_c 15.5490\n_cell_angle_alpha 90.0000\n_cell_angle_beta 90.0000\n_cell_angle_gamma 90.0000\n\n_space_group_name_H-M_alt \"P 1\"\n_space_group_IT_number 1\n\nloop_\n _space_group_symop_operation_xyz\n 'x, y, z'\n\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1.0000 0.2500 0.9210 0.3314 1.0000\n Tl Tl2 1.0000 0.7500 0.5790 0.8314 1.0000\n Tl Tl3 1.0000 0.2500 0.4210 0.1686 1.0000\n Ge Ge1 1.0000 0.2500 0.1618 0.9361 1.0000\n Ge Ge2 1.0000 0.7500 0.8382 0.0639 1.0000\n Ge Ge3 1.0000 0.2500 0.6618 0.5639 1.0000\n Ge Ge4 1.0000 0.7500 0.3382 0.4361 1.0000\n Br Br1 1.0000 0.7500 0.3328 0.0036 1.0000\n Br Br2 1.0000 0.2500 0.6672 0.9964 1.0000\n Br Br3 1.0000 0.7500 0.8328 0.4964 1.0000\n Br Br4 1.0000 0.2500 0.1672 0.5036 1.0000\n Br Br5 1.0000 0.2500 0.0176 0.1199 1.0000\n Br Br6 1.0000 0.7500 0.9824 0.8801 1.0000\n Br Br7 1.0000 0.2500 0.5176 0.3801 1.0000\n Br Br8 1.0000 0.7500 0.4824 0.6199 1.0000\n Br Br9 1.0000 0.2500 0.2966 0.7927 1.0000\n Br Br10 1.0000 0.7500 0.7034 0.2073 1.0000\n Br Br11 1.0000 0.2500 0.7966 0.7073 1.0000\n Br Br12 1.0000 0.7500 0.2034 0.2927 1.0000\n" + } +] \ No newline at end of file