├── .gitattributes ├── FTCP-designed compounds ├── Case 1 │ ├── Ef_03 │ │ ├── 0_fin.cif │ │ ├── 10_fin.cif │ │ ├── 11_fin.cif │ │ ├── 12_fin.cif │ │ ├── 13_fin.cif │ │ ├── 14_fin.cif │ │ ├── 15_fin.cif │ │ ├── 16_fin.cif │ │ ├── 17_fin.cif │ │ ├── 19_fin.cif │ │ ├── 20_fin.cif │ │ ├── 2_fin.cif │ │ ├── 3_fin.cif │ │ ├── 4_fin.cif │ │ ├── 5_fin.cif │ │ ├── 6_fin.cif │ │ └── 9_fin.cif │ ├── Ef_05 │ │ ├── gen0_fin.cif │ │ ├── gen10_fin.cif │ │ ├── gen11_fin.cif │ │ ├── gen12_fin.cif │ │ ├── gen13_fin.cif │ │ ├── gen14_fin.cif │ │ ├── gen16_fin.cif │ │ ├── gen17_fin.cif │ │ ├── gen1_fin.cif │ │ ├── gen2_fin.cif │ │ ├── gen4_fin.cif │ │ ├── gen5_fin.cif │ │ ├── gen6_fin.cif │ │ └── gen7_fin.cif │ ├── Ef_06 │ │ ├── 0_fin.cif │ │ ├── 10_fin.cif │ │ ├── 11_fin.cif │ │ ├── 12_fin.cif │ │ ├── 13_fin.cif │ │ ├── 14_fin.cif │ │ ├── 15_fin.cif │ │ ├── 16_fin.cif │ │ ├── 17_fin.cif │ │ ├── 18_fin.cif │ │ ├── 1_fin.cif │ │ ├── 20_fin.cif │ │ ├── 21_fin.cif │ │ ├── 22_fin.cif │ │ ├── 23_fin.cif │ │ ├── 24_fin.cif │ │ ├── 25_fin.cif │ │ ├── 26_fin.cif │ │ ├── 27_fin.cif │ │ ├── 2_fin.cif │ │ ├── 3_fin.cif │ │ ├── 4_fin.cif │ │ ├── 5_fin.cif │ │ ├── 6_fin.cif │ │ ├── 7_fin.cif │ │ ├── 8_fin.cif │ │ └── 9_fin.cif │ └── Ef_07 │ │ ├── 10_fin.cif │ │ ├── 11_fin.cif │ │ ├── 12_fin.cif │ │ ├── 13_fin.cif │ │ ├── 15_fin.cif │ │ ├── 16_fin.cif │ │ ├── 17_fin.cif │ │ ├── 18_fin.cif │ │ ├── 19_fin.cif │ │ ├── 1_fin.cif │ │ ├── 20_fin.cif │ │ ├── 21_fin.cif │ │ ├── 22_fin.cif │ │ ├── 23_fin.cif │ │ ├── 24_fin.cif │ │ ├── 25_fin.cif │ │ ├── 26_fin.cif │ │ ├── 27_fin.cif │ │ ├── 28_fin.cif │ │ ├── 2_fin.cif │ │ ├── 3_fin.cif │ │ ├── 4_fin.cif │ │ ├── 6_fin.cif │ │ ├── 7_fin.cif │ │ ├── 8_fin.cif │ │ └── 9_fin.cif ├── Case 2 │ ├── gen0_fin.cif │ ├── gen11_fin.cif │ ├── gen12_fin.cif │ ├── gen13_fin.cif │ ├── gen14_fin.cif │ ├── gen15_fin.cif │ ├── gen16_fin.cif │ ├── gen17_fin.cif │ ├── gen18_fin.cif │ ├── gen1_fin.cif │ ├── gen2_fin.cif │ ├── gen3_fin.cif │ ├── gen4_fin.cif │ ├── gen5_fin.cif │ ├── gen7_fin.cif │ └── gen8_fin.cif └── Case 3 │ ├── CONTCAR-gen10-sym.cif │ ├── CONTCAR-gen15-sym.cif │ ├── CONTCAR-gen16-sym.cif │ ├── CONTCAR-gen17-sym.cif │ ├── CONTCAR-gen18-sym.cif │ ├── CONTCAR-gen26-sym.cif │ ├── CONTCAR-gen27-sym.cif │ ├── CONTCAR-gen5-sym.cif │ ├── CONTCAR-gen6-sym.cif │ ├── CONTCAR-gen7-sym.cif │ ├── CONTCAR-gen8-sym.cif │ └── CONTCAR-gen9-sym.cif ├── LICENSE ├── README.md ├── data.py ├── data ├── atom_init.json ├── element.pkl └── thermoelectric_prop.csv ├── environment.yml ├── main.py ├── main_semi.py ├── model.py ├── publication figures ├── data_files │ ├── DFT_Ef_03.xlsx │ ├── DFT_Ef_05.xlsx │ ├── DFT_Ef_06.xlsx │ ├── DFT_Ef_07.xlsx │ ├── DFT_Eg.xlsx │ ├── fig_Ef_latent.joblib │ ├── fig_Eg_latent.joblib │ ├── fig_ICSD_latent.joblib │ ├── ter_20_lt_0.08.joblib │ ├── ter_20_lt_0.08_idx.joblib │ ├── terqua_40_lt_0.08.joblib │ └── terqua_40_lt_0.08_idx.joblib ├── fig_5.py ├── fig_7.py ├── fig_S1.py ├── fig_S2.py ├── fig_S5.py └── fig_S6.py ├── requirement.txt ├── sampling.py └── utils.py /.gitattributes: -------------------------------------------------------------------------------- 1 | *.joblib filter=lfs diff=lfs merge=lfs -text 2 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/0_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.27756 3 | _cell_length_b 3.90829 4 | _cell_length_c 4.24919 5 | _cell_angle_alpha 90.7246 6 | _cell_angle_beta 60.8045 7 | _cell_angle_gamma 119.216 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cu1 1.0000 0.54627 0.74588 0.72235 Biso 1.000 Cu 26 | Ga1 1.0000 0.04467 0.99335 0.97536 Biso 1.000 Ga 27 | Li1 1.0000 0.53055 0.23178 0.23492 Biso 1.000 Li 28 | Li2 1.0000 0.04455 0.49581 0.47346 Biso 1.000 Li 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/10_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.17154 3 | _cell_length_b 5.37786 4 | _cell_length_c 5.25133 5 | _cell_angle_alpha 119.139 6 | _cell_angle_beta 90.0538 7 | _cell_angle_gamma 90.0271 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.03121 0.03984 0.11761 Biso 1.000 Ge 26 | Nb1 1.0000 0.53102 0.70480 0.95305 Biso 1.000 Nb 27 | Nb2 1.0000 0.28661 0.04115 0.61853 Biso 1.000 Nb 28 | Nb3 1.0000 0.02874 0.53929 0.61807 Biso 1.000 Nb 29 | Nb4 1.0000 0.53205 0.37503 0.28517 Biso 1.000 Nb 30 | Nb5 1.0000 0.77522 0.03791 0.61725 Biso 1.000 Nb 31 | Nb6 1.0000 0.03440 0.53984 0.11825 Biso 1.000 Nb 32 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/11_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.17433 3 | _cell_length_b 5.21381 4 | _cell_length_c 5.19019 5 | _cell_angle_alpha 90.1307 6 | _cell_angle_beta 89.8714 7 | _cell_angle_gamma 89.9411 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | As1 1.0000 0.02648 0.04264 0.04252 Biso 1.000 As 26 | Nb1 1.0000 0.52228 0.79043 0.04883 Biso 1.000 Nb 27 | Nb2 1.0000 0.27672 0.04463 0.53944 Biso 1.000 Nb 28 | Nb3 1.0000 0.02693 0.55728 0.79370 Biso 1.000 Nb 29 | Nb4 1.0000 0.53095 0.29267 0.03766 Biso 1.000 Nb 30 | Nb5 1.0000 0.77710 0.03978 0.54568 Biso 1.000 Nb 31 | Nb6 1.0000 0.02607 0.52826 0.29382 Biso 1.000 Nb 32 | Pt1 1.0000 0.52661 0.54187 0.54354 Biso 1.000 Pt 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/12_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.40839 3 | _cell_length_b 4.52094 4 | _cell_length_c 5.11046 5 | _cell_angle_alpha 79.9278 6 | _cell_angle_beta 70.0645 7 | _cell_angle_gamma 89.8225 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Rh1 1.0000 0.40203 0.41878 0.99373 Biso 1.000 Rh 26 | Rh2 1.0000 0.62596 0.00814 0.57937 Biso 1.000 Rh 27 | Sb1 1.0000 0.13628 0.50549 0.54169 Biso 1.000 Sb 28 | Sn1 1.0000 0.88733 0.91721 0.03739 Biso 1.000 Sn 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/13_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.64291 3 | _cell_length_b 3.67682 4 | _cell_length_c 7.68945 5 | _cell_angle_alpha 89.8547 6 | _cell_angle_beta 89.7946 7 | _cell_angle_gamma 92.6511 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | C1 1.0000 0.48652 0.00047 0.47305 Biso 1.000 C 26 | C2 1.0000 0.99691 0.49964 0.97307 Biso 1.000 C 27 | Co1 1.0000 0.49589 0.49957 0.97298 Biso 1.000 Co 28 | Co2 1.0000 0.48787 0.50056 0.47314 Biso 1.000 Co 29 | La1 1.0000 0.98430 0.00144 0.72342 Biso 1.000 La 30 | La2 1.0000 0.98945 0.99973 0.22265 Biso 1.000 La 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/14_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.70595 3 | _cell_length_b 5.77992 4 | _cell_length_c 5.15266 5 | _cell_angle_alpha 62.523 6 | _cell_angle_beta 63.985 7 | _cell_angle_gamma 52.6509 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ce1 1.0000 0.25299 0.25675 0.24118 Biso 1.000 Ce 26 | Pb1 1.0000 0.50195 0.50625 0.49171 Biso 1.000 Pb 27 | Pb2 1.0000 0.00228 0.00605 0.99164 Biso 1.000 Pb 28 | Y1 1.0000 0.75238 0.75558 0.74149 Biso 1.000 Y 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/15_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.60069 3 | _cell_length_b 4.62067 4 | _cell_length_c 4.77304 5 | _cell_angle_alpha 88.6335 6 | _cell_angle_beta 81.9246 7 | _cell_angle_gamma 90.2173 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Rh1 1.0000 0.49342 0.48373 0.02742 Biso 1.000 Rh 26 | Rh2 1.0000 0.54506 0.99355 0.61149 Biso 1.000 Rh 27 | Sb1 1.0000 0.09384 0.48714 0.57877 Biso 1.000 Sb 28 | Sm1 1.0000 0.99720 0.98415 0.09300 Biso 1.000 Sm 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/16_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.28424 3 | _cell_length_b 5.26911 4 | _cell_length_c 6.52095 5 | _cell_angle_alpha 73.6684 6 | _cell_angle_beta 89.8159 7 | _cell_angle_gamma 108.55 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Fe1 1.0000 0.29032 0.55769 0.36845 Biso 1.000 Fe 26 | Gd1 1.0000 0.01534 0.03050 0.99670 Biso 1.000 Gd 27 | Gd2 1.0000 0.03251 0.98730 0.50372 Biso 1.000 Gd 28 | Ni1 1.0000 0.33898 0.64258 0.84361 Biso 1.000 Ni 29 | Ni2 1.0000 0.73014 0.43162 0.13935 Biso 1.000 Ni 30 | Ni3 1.0000 0.71506 0.40113 0.66049 Biso 1.000 Ni 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/17_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.83898 3 | _cell_length_b 4.04385 4 | _cell_length_c 4.04617 5 | _cell_angle_alpha 59.8848 6 | _cell_angle_beta 69.8245 7 | _cell_angle_gamma 69.8176 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Co1 1.0000 0.38227 0.60149 0.50015 Biso 1.000 Co 26 | Co2 1.0000 0.37742 0.26966 0.16637 Biso 1.000 Co 27 | Er1 1.0000 0.71697 0.82304 0.71841 Biso 1.000 Er 28 | Sn1 1.0000 0.13201 0.01885 0.91525 Biso 1.000 Sn 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/19_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.94199 3 | _cell_length_b 4.0806 4 | _cell_length_c 6.36957 5 | _cell_angle_alpha 106.678 6 | _cell_angle_beta 105.967 7 | _cell_angle_gamma 89.5296 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Al1 1.0000 0.26522 0.77390 0.49456 Biso 1.000 Al 26 | Al2 1.0000 0.77568 0.24941 0.47819 Biso 1.000 Al 27 | Ge1 1.0000 0.62626 0.61747 0.20033 Biso 1.000 Ge 28 | Ge2 1.0000 0.41476 0.40576 0.77270 Biso 1.000 Ge 29 | U1 1.0000 0.01988 0.01070 0.98597 Biso 1.000 U 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/20_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.26891 3 | _cell_length_b 5.72168 4 | _cell_length_c 7.08787 5 | _cell_angle_alpha 112.955 6 | _cell_angle_beta 101.841 7 | _cell_angle_gamma 55.1347 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.13090 0.58646 0.16722 Biso 1.000 Ge 26 | Ge2 1.0000 0.25006 0.39649 0.78706 Biso 1.000 Ge 27 | U1 1.0000 0.15247 0.00534 0.00519 Biso 1.000 U 28 | U2 1.0000 0.59734 0.77087 0.53612 Biso 1.000 U 29 | U3 1.0000 0.79474 0.20846 0.40984 Biso 1.000 U 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/2_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 2.89508 3 | _cell_length_b 4.75934 4 | _cell_length_c 5.14851 5 | _cell_angle_alpha 53.9363 6 | _cell_angle_beta 73.6155 7 | _cell_angle_gamma 72.0699 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Li1 1.0000 0.24813 0.27351 0.25506 Biso 1.000 Li 26 | Os1 1.0000 0.47203 0.54531 0.53639 Biso 1.000 Os 27 | Os2 1.0000 0.02433 0.98556 0.99302 Biso 1.000 Os 28 | Si1 1.0000 0.74714 0.77699 0.75413 Biso 1.000 Si 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/3_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.70101 3 | _cell_length_b 5.92624 4 | _cell_length_c 5.73081 5 | _cell_angle_alpha 57.954 6 | _cell_angle_beta 39.009 7 | _cell_angle_gamma 58.5412 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ca1 1.0000 0.51696 0.50177 0.52500 Biso 1.000 Ca 26 | Ca2 1.0000 0.90875 0.11234 0.91560 Biso 1.000 Ca 27 | Li1 1.0000 0.70804 0.82158 0.72698 Biso 1.000 Li 28 | S1 1.0000 0.21688 0.08227 0.22198 Biso 1.000 S 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/4_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.75972 3 | _cell_length_b 5.43237 4 | _cell_length_c 4.56141 5 | _cell_angle_alpha 58.4511 6 | _cell_angle_beta 52.6272 7 | _cell_angle_gamma 67.6127 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Be1 1.0000 0.18382 0.15717 0.31973 Biso 1.000 Be 26 | Ge1 1.0000 0.58329 0.51604 0.50647 Biso 1.000 Ge 27 | Ge2 1.0000 0.97255 0.07455 0.97721 Biso 1.000 Ge 28 | Si1 1.0000 0.74605 0.75641 0.75724 Biso 1.000 Si 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/5_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.27674 3 | _cell_length_b 5.47578 4 | _cell_length_c 3.30721 5 | _cell_angle_alpha 72.1079 6 | _cell_angle_beta 89.4539 7 | _cell_angle_gamma 66.8292 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ag1 1.0000 0.70867 0.56043 0.59783 Biso 1.000 Ag 26 | Ag2 1.0000 0.03674 0.89430 0.93400 Biso 1.000 Ag 27 | Cd1 1.0000 0.35381 0.27272 0.23977 Biso 1.000 Cd 28 | N1 1.0000 0.51623 0.93464 0.90982 Biso 1.000 N 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/6_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.86117 3 | _cell_length_b 4.93508 4 | _cell_length_c 4.79757 5 | _cell_angle_alpha 60.8221 6 | _cell_angle_beta 59.2882 7 | _cell_angle_gamma 61.2139 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ag1 1.0000 0.51828 0.49135 0.53512 Biso 1.000 Ag 26 | Ag2 1.0000 0.02017 0.04069 0.99187 Biso 1.000 Ag 27 | Al1 1.0000 0.26734 0.26886 0.26213 Biso 1.000 Al 28 | Ca1 1.0000 0.76936 0.76695 0.76269 Biso 1.000 Ca 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_03/9_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.20695 3 | _cell_length_b 5.21074 4 | _cell_length_c 5.19591 5 | _cell_angle_alpha 89.879 6 | _cell_angle_beta 89.8679 7 | _cell_angle_gamma 89.9417 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ga1 1.0000 0.00261 0.02970 0.03150 Biso 1.000 Ga 26 | Nb1 1.0000 0.48996 0.77764 0.03666 Biso 1.000 Nb 27 | Nb2 1.0000 0.25410 0.03643 0.54357 Biso 1.000 Nb 28 | Nb3 1.0000 0.99360 0.54423 0.78040 Biso 1.000 Nb 29 | Nb4 1.0000 0.51431 0.27943 0.02638 Biso 1.000 Nb 30 | Nb5 1.0000 0.74941 0.02105 0.51896 Biso 1.000 Nb 31 | Nb6 1.0000 0.00959 0.51487 0.28243 Biso 1.000 Nb 32 | Pt1 1.0000 0.50149 0.52877 0.53112 Biso 1.000 Pt 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen0_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.65995 3 | _cell_length_b 4.63745 4 | _cell_length_c 4.72241 5 | _cell_angle_alpha 59.9494 6 | _cell_angle_beta 59.6607 7 | _cell_angle_gamma 60.5448 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ag1 1.0000 0.99942 0.99820 0.00295 Biso 1.000 Ag 26 | Ag2 1.0000 0.50058 0.50180 0.49705 Biso 1.000 Ag 27 | Mg1 1.0000 0.25000 0.25000 0.25000 Biso 1.000 Mg 28 | Nb1 1.0000 0.75000 0.75000 0.75000 Biso 1.000 Nb 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen10_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.26267 3 | _cell_length_b 4.26802 4 | _cell_length_c 4.26624 5 | _cell_angle_alpha 90 6 | _cell_angle_beta 90 7 | _cell_angle_gamma 90 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | C1 1.0000 0.50000 0.50000 0.50726 Biso 1.000 C 26 | Rb1 1.0000 0.00000 0.00000 0.99659 Biso 1.000 Rb 27 | Rh1 1.0000 0.00000 0.50000 0.49663 Biso 1.000 Rh 28 | Rh2 1.0000 0.50000 0.50000 0.00260 Biso 1.000 Rh 29 | Rh3 1.0000 0.50000 0.00000 0.49692 Biso 1.000 Rh 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen11_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.58828 3 | _cell_length_b 5.6128 4 | _cell_length_c 5.63542 5 | _cell_angle_alpha 59.9476 6 | _cell_angle_beta 60.075 7 | _cell_angle_gamma 60.2098 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cu1 1.0000 0.25000 0.25000 0.25000 Biso 1.000 Cu 26 | Pb1 1.0000 0.75000 0.75000 0.75000 Biso 1.000 Pb 27 | Sr1 1.0000 0.50044 0.50002 0.49980 Biso 1.000 Sr 28 | Sr2 1.0000 0.99956 0.99998 0.00020 Biso 1.000 Sr 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen12_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.46285 3 | _cell_length_b 4.45793 4 | _cell_length_c 5.77744 5 | _cell_angle_alpha 93.311 6 | _cell_angle_beta 69.5358 7 | _cell_angle_gamma 89.863 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Co1 1.0000 0.90821 0.66394 0.40863 Biso 1.000 Co 26 | Co2 1.0000 0.53071 0.42289 0.79786 Biso 1.000 Co 27 | Mn1 1.0000 0.30366 0.90051 0.61969 Biso 1.000 Mn 28 | Mn2 1.0000 0.29140 0.14390 0.20497 Biso 1.000 Mn 29 | Si1 1.0000 0.10040 0.37813 0.64563 Biso 1.000 Si 30 | Si2 1.0000 0.50201 0.63366 0.21709 Biso 1.000 Si 31 | Si3 1.0000 0.71797 0.18357 0.37179 Biso 1.000 Si 32 | Si4 1.0000 0.71206 0.93412 0.80680 Biso 1.000 Si 33 | Si5 1.0000 0.10024 0.73929 0.01087 Biso 1.000 Si 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen13_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.59959 3 | _cell_length_b 5.60384 4 | _cell_length_c 5.60128 5 | _cell_angle_alpha 89.9933 6 | _cell_angle_beta 60.0883 7 | _cell_angle_gamma 120.068 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Al1 1.0000 0.76389 0.38960 0.88825 Biso 1.000 Al 26 | Al2 1.0000 0.26371 0.38818 0.38927 Biso 1.000 Al 27 | Al3 1.0000 0.26321 0.88836 0.39047 Biso 1.000 Al 28 | Al4 1.0000 0.76567 0.39003 0.38751 Biso 1.000 Al 29 | Ho1 1.0000 0.51318 0.76336 0.76382 Biso 1.000 Ho 30 | Pm1 1.0000 0.01366 0.01380 0.01403 Biso 1.000 Pm 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen14_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.2837 3 | _cell_length_b 4.28246 4 | _cell_length_c 5.8228 5 | _cell_angle_alpha 111.651 6 | _cell_angle_beta 111.253 7 | _cell_angle_gamma 90.0609 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ce1 1.0000 0.31931 0.33878 0.65858 Biso 1.000 Ce 26 | Fe1 1.0000 0.99604 0.00920 0.00347 Biso 1.000 Fe 27 | Ge1 1.0000 0.58589 0.10090 0.18598 Biso 1.000 Ge 28 | Ge2 1.0000 0.76495 0.78344 0.54986 Biso 1.000 Ge 29 | Ge3 1.0000 0.08380 0.60101 0.18545 Biso 1.000 Ge 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen16_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.76157 3 | _cell_length_b 3.77121 4 | _cell_length_c 7.19888 5 | _cell_angle_alpha 89.516 6 | _cell_angle_beta 121.612 7 | _cell_angle_gamma 90.0646 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Fe1 1.0000 0.24574 0.80159 0.54671 Biso 1.000 Fe 26 | Fe2 1.0000 0.74617 0.30137 0.54569 Biso 1.000 Fe 27 | Li1 1.0000 0.09553 0.79373 0.89411 Biso 1.000 Li 28 | Se1 1.0000 0.51552 0.80554 0.31777 Biso 1.000 Se 29 | Se2 1.0000 0.48038 0.29776 0.77905 Biso 1.000 Se 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen17_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.58904 3 | _cell_length_b 4.57517 4 | _cell_length_c 9.51645 5 | _cell_angle_alpha 90.0274 6 | _cell_angle_beta 89.9322 7 | _cell_angle_gamma 89.9981 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Bi1 1.0000 0.75822 0.73761 0.34527 Biso 1.000 Bi 26 | Bi2 1.0000 0.26429 0.23822 0.65427 Biso 1.000 Bi 27 | Bi3 1.0000 0.76223 0.23803 0.00011 Biso 1.000 Bi 28 | Bi4 1.0000 0.26141 0.73845 0.00003 Biso 1.000 Bi 29 | Ce1 1.0000 0.76240 0.73836 0.72600 Biso 1.000 Ce 30 | Ce2 1.0000 0.25948 0.23721 0.27410 Biso 1.000 Ce 31 | Cu1 1.0000 0.76529 0.23879 0.50023 Biso 1.000 Cu 32 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen1_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.42091 3 | _cell_length_b 4.39168 4 | _cell_length_c 4.39172 5 | _cell_angle_alpha 60.3881 6 | _cell_angle_beta 59.8774 7 | _cell_angle_gamma 59.9499 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Li1 1.0000 0.25000 0.25000 0.25000 Biso 1.000 Li 26 | Ru1 1.0000 0.00183 0.99928 0.99970 Biso 1.000 Ru 27 | Ru2 1.0000 0.49817 0.50072 0.50030 Biso 1.000 Ru 28 | Zr1 1.0000 0.75000 0.75000 0.75000 Biso 1.000 Zr 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen2_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.53198 3 | _cell_length_b 5.52445 4 | _cell_length_c 5.52843 5 | _cell_angle_alpha 89.9595 6 | _cell_angle_beta 60.0029 7 | _cell_angle_gamma 119.977 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Al1 1.0000 0.75207 0.36195 0.87514 Biso 1.000 Al 26 | Al2 1.0000 0.25007 0.36088 0.37385 Biso 1.000 Al 27 | Al3 1.0000 0.24899 0.86167 0.37457 Biso 1.000 Al 28 | Al4 1.0000 0.74946 0.36020 0.37551 Biso 1.000 Al 29 | Dy1 1.0000 0.49963 0.73604 0.75064 Biso 1.000 Dy 30 | Lu1 1.0000 0.99978 0.98592 0.00029 Biso 1.000 Lu 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen4_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.12941 3 | _cell_length_b 4.2012 4 | _cell_length_c 6.05698 5 | _cell_angle_alpha 89.9712 6 | _cell_angle_beta 89.8687 7 | _cell_angle_gamma 90.1778 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | As1 1.0000 0.99985 0.51524 0.28040 Biso 1.000 As 26 | As2 1.0000 0.50055 0.01262 0.74795 Biso 1.000 As 27 | Li1 1.0000 0.49967 0.51277 0.01088 Biso 1.000 Li 28 | Li2 1.0000 0.99884 0.01632 0.01638 Biso 1.000 Li 29 | Li3 1.0000 0.50042 0.51225 0.51666 Biso 1.000 Li 30 | Mn1 1.0000 0.00066 0.01414 0.51105 Biso 1.000 Mn 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen5_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.33324 3 | _cell_length_b 6.1603 4 | _cell_length_c 4.33436 5 | _cell_angle_alpha 69.2618 6 | _cell_angle_beta 60.1294 7 | _cell_angle_gamma 69.3298 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ac1 1.0000 0.24831 0.24683 0.27279 Biso 1.000 Ac 26 | Al1 1.0000 0.44982 0.65149 0.46977 Biso 1.000 Al 27 | Al2 1.0000 0.05282 0.84576 0.07228 Biso 1.000 Al 28 | Os1 1.0000 0.74905 0.75592 0.76849 Biso 1.000 Os 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen6_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.84043 3 | _cell_length_b 4.65201 4 | _cell_length_c 9.23714 5 | _cell_angle_alpha 90.4869 6 | _cell_angle_beta 90 7 | _cell_angle_gamma 90 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Gd1 1.0000 0.00000 0.99007 0.98691 Biso 1.000 Gd 26 | Gd2 1.0000 0.00000 0.98837 0.49227 Biso 1.000 Gd 27 | In1 1.0000 0.50000 0.49099 0.99295 Biso 1.000 In 28 | In2 1.0000 0.50000 0.48726 0.48593 Biso 1.000 In 29 | In3 1.0000 0.50000 0.98911 0.24016 Biso 1.000 In 30 | Sn1 1.0000 0.50000 0.99079 0.73924 Biso 1.000 Sn 31 | Sn2 1.0000 0.00000 0.48939 0.23964 Biso 1.000 Sn 32 | Sn3 1.0000 0.00000 0.49070 0.73957 Biso 1.000 Sn 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_05/gen7_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.67514 3 | _cell_length_b 5.67239 4 | _cell_length_c 5.67572 5 | _cell_angle_alpha 90.0257 6 | _cell_angle_beta 59.9157 7 | _cell_angle_gamma 120.082 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Al1 1.0000 0.74945 0.38901 0.88885 Biso 1.000 Al 26 | Al2 1.0000 0.24803 0.38772 0.39021 Biso 1.000 Al 27 | Al3 1.0000 0.25036 0.88867 0.38909 Biso 1.000 Al 28 | Al4 1.0000 0.75181 0.39013 0.38771 Biso 1.000 Al 29 | Dy1 1.0000 0.50033 0.76416 0.76388 Biso 1.000 Dy 30 | La1 1.0000 0.00001 0.01364 0.01360 Biso 1.000 La 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/0_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.20186 3 | _cell_length_b 5.91947 4 | _cell_length_c 5.60663 5 | _cell_angle_alpha 94.3988 6 | _cell_angle_beta 112.282 7 | _cell_angle_gamma 69.3638 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Na1 1.0000 0.77911 0.68244 0.22120 Biso 1.000 Na 26 | Na2 1.0000 0.23133 0.38045 0.81953 Biso 1.000 Na 27 | Pd1 1.0000 0.62748 0.18344 0.41841 Biso 1.000 Pd 28 | Pd2 1.0000 0.38134 0.88127 0.62397 Biso 1.000 Pd 29 | Si1 1.0000 0.04994 0.13554 0.21659 Biso 1.000 Si 30 | Si2 1.0000 0.95984 0.92853 0.82634 Biso 1.000 Si 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/10_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.07875 3 | _cell_length_b 3.04002 4 | _cell_length_c 33.5082 5 | _cell_angle_alpha 88.3712 6 | _cell_angle_beta 93.6246 7 | _cell_angle_gamma 120.431 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cr1 1.0000 0.53998 0.69711 0.65591 Biso 1.000 Cr 26 | Cr2 1.0000 0.04190 0.62536 0.70920 Biso 1.000 Cr 27 | S1 1.0000 0.28163 0.66355 0.30397 Biso 1.000 S 28 | S2 1.0000 0.89142 0.71705 0.04943 Biso 1.000 S 29 | S3 1.0000 0.73512 0.34057 0.46711 Biso 1.000 S 30 | S4 1.0000 0.63350 0.06232 0.14877 Biso 1.000 S 31 | S5 1.0000 0.83769 0.35312 0.61193 Biso 1.000 S 32 | S6 1.0000 0.24319 0.66684 0.24516 Biso 1.000 S 33 | W1 1.0000 0.26246 0.38995 0.09905 Biso 1.000 W 34 | W2 1.0000 0.36555 0.66923 0.41901 Biso 1.000 W 35 | W3 1.0000 0.65051 0.33524 0.35075 Biso 1.000 W 36 | W4 1.0000 0.79055 0.35363 0.54015 Biso 1.000 W 37 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/11_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.29603 3 | _cell_length_b 5.64298 4 | _cell_length_c 4.90464 5 | _cell_angle_alpha 76.8704 6 | _cell_angle_beta 70.5524 7 | _cell_angle_gamma 78.0831 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cu1 1.0000 0.03453 0.05980 0.50172 Biso 1.000 Cu 26 | Cu2 1.0000 0.16108 0.47146 0.14148 Biso 1.000 Cu 27 | F1 1.0000 0.29769 0.94289 0.75919 Biso 1.000 F 28 | F2 1.0000 0.71765 0.68414 0.18146 Biso 1.000 F 29 | F3 1.0000 0.78823 0.15902 0.22652 Biso 1.000 F 30 | F4 1.0000 0.07175 0.51057 0.59968 Biso 1.000 F 31 | Pd1 1.0000 0.55771 0.47637 0.63844 Biso 1.000 Pd 32 | Pd2 1.0000 0.53564 0.06016 0.99846 Biso 1.000 Pd 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/12_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.99151 3 | _cell_length_b 3.99456 4 | _cell_length_c 5.50289 5 | _cell_angle_alpha 89.9226 6 | _cell_angle_beta 90.0417 7 | _cell_angle_gamma 120.048 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Al1 1.0000 0.29448 0.60404 0.40806 Biso 1.000 Al 26 | P1 1.0000 0.62676 0.26957 0.58564 Biso 1.000 P 27 | Sr1 1.0000 0.95982 0.93815 0.95632 Biso 1.000 Sr 28 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/13_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.198 3 | _cell_length_b 4.20748 4 | _cell_length_c 4.71238 5 | _cell_angle_alpha 89.783 6 | _cell_angle_beta 90.0157 7 | _cell_angle_gamma 120.323 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | P1 1.0000 0.65217 0.28381 0.48540 Biso 1.000 P 26 | Sr1 1.0000 0.99041 0.94686 0.98902 Biso 1.000 Sr 27 | V1 1.0000 0.31984 0.61685 0.48874 Biso 1.000 V 28 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/14_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.37661 3 | _cell_length_b 5.64261 4 | _cell_length_c 4.58932 5 | _cell_angle_alpha 63.4986 6 | _cell_angle_beta 57.8023 7 | _cell_angle_gamma 64.8787 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Mg1 1.0000 0.00511 0.95846 0.01134 Biso 1.000 Mg 26 | Sb1 1.0000 0.23967 0.18826 0.27319 Biso 1.000 Sb 27 | Y1 1.0000 0.44615 0.53565 0.49597 Biso 1.000 Y 28 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/15_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.54244 3 | _cell_length_b 4.6228 4 | _cell_length_c 4.6221 5 | _cell_angle_alpha 61.011 6 | _cell_angle_beta 61.2276 7 | _cell_angle_gamma 61.3124 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Mn1 1.0000 0.26889 0.25879 0.30411 Biso 1.000 Mn 26 | Sb1 1.0000 0.01812 0.01208 0.05478 Biso 1.000 Sb 27 | Y1 1.0000 0.51477 0.52292 0.56480 Biso 1.000 Y 28 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/16_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 9.08593 3 | _cell_length_b 7.47621 4 | _cell_length_c 7.34884 5 | _cell_angle_alpha 59.6428 6 | _cell_angle_beta 54.378 7 | _cell_angle_gamma 54.2339 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | In1 1.0000 0.42076 0.39811 0.08614 Biso 1.000 In 26 | In2 1.0000 0.55938 0.61567 0.44693 Biso 1.000 In 27 | In3 1.0000 0.37850 0.07463 0.83059 Biso 1.000 In 28 | In4 1.0000 0.03802 0.89599 0.62925 Biso 1.000 In 29 | O1 1.0000 0.97577 0.46219 0.47381 Biso 1.000 O 30 | S1 1.0000 0.12877 0.27024 0.31192 Biso 1.000 S 31 | S2 1.0000 0.00403 0.36758 0.72950 Biso 1.000 S 32 | S3 1.0000 0.33371 0.68735 0.29941 Biso 1.000 S 33 | S4 1.0000 0.63661 0.10638 0.30887 Biso 1.000 S 34 | S5 1.0000 0.28175 0.77732 0.79942 Biso 1.000 S 35 | S6 1.0000 0.67022 0.22982 0.71236 Biso 1.000 S 36 | S7 1.0000 0.76690 0.83794 0.17912 Biso 1.000 S 37 | S8 1.0000 0.83797 0.65348 0.82952 Biso 1.000 S 38 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/17_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 7.96202 3 | _cell_length_b 7.94182 4 | _cell_length_c 4.53927 5 | _cell_angle_alpha 90.0019 6 | _cell_angle_beta 90.0178 7 | _cell_angle_gamma 119.692 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ba1 1.0000 0.04787 0.59479 0.04515 Biso 1.000 Ba 26 | Ba2 1.0000 0.46096 0.43474 0.04643 Biso 1.000 Ba 27 | Ba3 1.0000 0.62738 0.02225 0.04463 Biso 1.000 Ba 28 | Pd1 1.0000 0.71343 0.36082 0.54756 Biso 1.000 Pd 29 | Pd2 1.0000 0.04196 0.01185 0.04423 Biso 1.000 Pd 30 | Pd3 1.0000 0.38785 0.69289 0.54548 Biso 1.000 Pd 31 | Sn1 1.0000 0.81125 0.78190 0.54477 Biso 1.000 Sn 32 | Sn2 1.0000 0.04376 0.24191 0.54463 Biso 1.000 Sn 33 | Sn3 1.0000 0.27484 0.01445 0.54577 Biso 1.000 Sn 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/18_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.05287 3 | _cell_length_b 4.06105 4 | _cell_length_c 6.18873 5 | _cell_angle_alpha 109.21 6 | _cell_angle_beta 109.038 7 | _cell_angle_gamma 90.2142 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ce1 1.0000 0.98766 0.95218 0.97896 Biso 1.000 Ce 26 | Ge1 1.0000 0.64065 0.60498 0.27897 Biso 1.000 Ge 27 | Rh1 1.0000 0.42145 0.38719 0.84636 Biso 1.000 Rh 28 | Rh2 1.0000 0.26427 0.72624 0.52623 Biso 1.000 Rh 29 | Rh3 1.0000 0.76140 0.22841 0.52454 Biso 1.000 Rh 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/1_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.22838 3 | _cell_length_b 5.14535 4 | _cell_length_c 4.50573 5 | _cell_angle_alpha 78.6846 6 | _cell_angle_beta 90.0054 7 | _cell_angle_gamma 120.665 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ir1 1.0000 0.72554 0.44428 0.96672 Biso 1.000 Ir 26 | Ir2 1.0000 0.30661 0.60457 0.93061 Biso 1.000 Ir 27 | Ir3 1.0000 0.46662 0.93210 0.36541 Biso 1.000 Ir 28 | Ir4 1.0000 0.95442 0.40098 0.49640 Biso 1.000 Ir 29 | Ir5 1.0000 0.45361 0.40202 0.49573 Biso 1.000 Ir 30 | Mg1 1.0000 0.99067 0.98188 0.14901 Biso 1.000 Mg 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/20_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.09972 3 | _cell_length_b 4.11437 4 | _cell_length_c 6.18231 5 | _cell_angle_alpha 109.487 6 | _cell_angle_beta 109.426 7 | _cell_angle_gamma 90.0329 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.63281 0.61140 0.25928 Biso 1.000 Ge 26 | Pr1 1.0000 0.99592 0.97533 0.98660 Biso 1.000 Pr 27 | Rh1 1.0000 0.41269 0.39373 0.82181 Biso 1.000 Rh 28 | Rh2 1.0000 0.25822 0.73700 0.50868 Biso 1.000 Rh 29 | Rh3 1.0000 0.75449 0.23579 0.50716 Biso 1.000 Rh 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/21_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.55895 3 | _cell_length_b 6.03193 4 | _cell_length_c 10.2303 5 | _cell_angle_alpha 81.92 6 | _cell_angle_beta 77.2306 7 | _cell_angle_gamma 67.5806 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Rh1 1.0000 0.69197 0.87785 0.66941 Biso 1.000 Rh 26 | Rh2 1.0000 0.24115 0.11586 0.33070 Biso 1.000 Rh 27 | Sm1 1.0000 0.96676 0.66625 0.32952 Biso 1.000 Sm 28 | Sm2 1.0000 0.96442 0.32814 0.67048 Biso 1.000 Sm 29 | Sm3 1.0000 0.77592 0.24782 0.12519 Biso 1.000 Sm 30 | Sm4 1.0000 0.15355 0.74615 0.87491 Biso 1.000 Sm 31 | Sn1 1.0000 0.62162 0.23564 0.44953 Biso 1.000 Sn 32 | Sn2 1.0000 0.31103 0.75780 0.55082 Biso 1.000 Sn 33 | Sn3 1.0000 0.49142 0.82684 0.11860 Biso 1.000 Sn 34 | Sn4 1.0000 0.43870 0.16768 0.88110 Biso 1.000 Sn 35 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/22_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.61987 3 | _cell_length_b 7.35004 4 | _cell_length_c 7.82471 5 | _cell_angle_alpha 89.9363 6 | _cell_angle_beta 90.0492 7 | _cell_angle_gamma 89.865 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ag1 1.0000 0.74557 0.69419 0.56921 Biso 1.000 Ag 26 | Ag2 1.0000 0.24483 0.29068 0.39339 Biso 1.000 Ag 27 | Ag3 1.0000 0.24590 0.79211 0.06931 Biso 1.000 Ag 28 | Ag4 1.0000 0.74446 0.19635 0.89327 Biso 1.000 Ag 29 | Al1 1.0000 0.74599 0.80608 0.89772 Biso 1.000 Al 30 | Al2 1.0000 0.24429 0.18275 0.06487 Biso 1.000 Al 31 | Al3 1.0000 0.24584 0.68267 0.39781 Biso 1.000 Al 32 | Al4 1.0000 0.74496 0.30406 0.56464 Biso 1.000 Al 33 | Gd1 1.0000 0.74495 0.98790 0.27761 Biso 1.000 Gd 34 | Gd2 1.0000 0.24444 0.99867 0.68493 Biso 1.000 Gd 35 | Gd3 1.0000 0.24465 0.49901 0.77756 Biso 1.000 Gd 36 | Gd4 1.0000 0.74448 0.48863 0.18525 Biso 1.000 Gd 37 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/23_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.97104 3 | _cell_length_b 5.03407 4 | _cell_length_c 5.02343 5 | _cell_angle_alpha 59.2758 6 | _cell_angle_beta 60.4093 7 | _cell_angle_gamma 60.3768 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Au1 1.0000 0.26324 0.25702 0.25004 Biso 1.000 Au 26 | Ho1 1.0000 0.51470 0.50832 0.49769 Biso 1.000 Ho 27 | Ho2 1.0000 0.01540 0.00769 0.99912 Biso 1.000 Ho 28 | Pd1 1.0000 0.77017 0.75873 0.74167 Biso 1.000 Pd 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/24_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.89765 3 | _cell_length_b 4.90532 4 | _cell_length_c 4.58053 5 | _cell_angle_alpha 56.9573 6 | _cell_angle_beta 57.0634 7 | _cell_angle_gamma 59.6044 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Pd1 1.0000 0.72436 0.77413 0.78366 Biso 1.000 Pd 26 | Tl1 1.0000 0.98947 0.03648 0.98972 Biso 1.000 Tl 27 | Tm1 1.0000 0.46922 0.51566 0.55523 Biso 1.000 Tm 28 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/25_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.61185 3 | _cell_length_b 6.50406 4 | _cell_length_c 5.28979 5 | _cell_angle_alpha 65.0591 6 | _cell_angle_beta 47.0571 7 | _cell_angle_gamma 60.8465 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | S1 1.0000 0.09999 0.08858 0.28022 Biso 1.000 S 26 | Sb1 1.0000 0.53043 0.56216 0.34483 Biso 1.000 Sb 27 | Yb1 1.0000 0.19614 0.95712 0.80317 Biso 1.000 Yb 28 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/26_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.74737 3 | _cell_length_b 4.78541 4 | _cell_length_c 4.78097 5 | _cell_angle_alpha 59.6257 6 | _cell_angle_beta 59.768 7 | _cell_angle_gamma 59.7949 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Hf1 1.0000 0.26904 0.22504 0.25861 Biso 1.000 Hf 26 | Pd1 1.0000 0.01881 0.97556 0.01016 Biso 1.000 Pd 27 | Pd2 1.0000 0.51849 0.47564 0.50835 Biso 1.000 Pd 28 | Yb1 1.0000 0.76852 0.72455 0.75905 Biso 1.000 Yb 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/27_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.60539 3 | _cell_length_b 6.67203 4 | _cell_length_c 6.15102 5 | _cell_angle_alpha 92.5263 6 | _cell_angle_beta 106.465 7 | _cell_angle_gamma 98.0054 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | B1 1.0000 0.12376 0.40411 0.86127 Biso 1.000 B 26 | Th1 1.0000 0.46989 0.47492 0.54065 Biso 1.000 Th 27 | Th2 1.0000 0.64241 0.19255 0.07318 Biso 1.000 Th 28 | Th3 1.0000 0.87282 0.70306 0.05706 Biso 1.000 Th 29 | Th4 1.0000 0.93977 0.00794 0.60313 Biso 1.000 Th 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/2_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.6729 3 | _cell_length_b 5.66922 4 | _cell_length_c 5.6799 5 | _cell_angle_alpha 89.6554 6 | _cell_angle_beta 89.5737 7 | _cell_angle_gamma 91.2772 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Au1 1.0000 0.99314 0.01851 0.02142 Biso 1.000 Au 26 | C1 1.0000 0.49354 0.50799 0.50634 Biso 1.000 C 27 | K1 1.0000 0.99222 0.49710 0.50865 Biso 1.000 K 28 | K2 1.0000 0.48717 0.49771 0.00430 Biso 1.000 K 29 | K3 1.0000 0.49995 0.00566 0.48538 Biso 1.000 K 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/3_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.2981 3 | _cell_length_b 5.47613 4 | _cell_length_c 5.51648 5 | _cell_angle_alpha 89.9862 6 | _cell_angle_beta 89.3223 7 | _cell_angle_gamma 89.9327 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Au1 1.0000 0.01168 0.01288 0.96659 Biso 1.000 Au 26 | K1 1.0000 0.00904 0.51711 0.48686 Biso 1.000 K 27 | K2 1.0000 0.50834 0.50143 0.97113 Biso 1.000 K 28 | K3 1.0000 0.50180 0.00922 0.45596 Biso 1.000 K 29 | N1 1.0000 0.50902 0.50895 0.47387 Biso 1.000 N 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/4_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.33131 3 | _cell_length_b 5.89112 4 | _cell_length_c 5.45213 5 | _cell_angle_alpha 72.1341 6 | _cell_angle_beta 85.4781 7 | _cell_angle_gamma 108.822 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | K1 1.0000 0.81821 0.50677 0.55802 Biso 1.000 K 26 | K2 1.0000 0.31951 0.50656 0.05480 Biso 1.000 K 27 | K3 1.0000 0.50427 0.94297 0.36983 Biso 1.000 K 28 | O1 1.0000 0.29880 0.44274 0.57147 Biso 1.000 O 29 | Pb1 1.0000 0.05723 0.03315 0.81359 Biso 1.000 Pb 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/5_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 7.36972 3 | _cell_length_b 11.2032 4 | _cell_length_c 6.69329 5 | _cell_angle_alpha 68.1744 6 | _cell_angle_beta 64.6691 7 | _cell_angle_gamma 61.1335 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Br1 1.0000 0.93046 0.06756 0.52612 Biso 1.000 Br 26 | Br2 1.0000 0.71705 0.93155 0.17524 Biso 1.000 Br 27 | Br3 1.0000 0.30876 0.10429 0.75891 Biso 1.000 Br 28 | Br4 1.0000 0.75735 0.25787 0.97717 Biso 1.000 Br 29 | Br5 1.0000 0.07035 0.55232 0.99259 Biso 1.000 Br 30 | Br6 1.0000 0.26266 0.78730 0.89906 Biso 1.000 Br 31 | K1 1.0000 0.26115 0.23232 0.18808 Biso 1.000 K 32 | K2 1.0000 0.76899 0.80145 0.71524 Biso 1.000 K 33 | Ru1 1.0000 0.00083 0.02498 0.89602 Biso 1.000 Ru 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/6_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.17421 3 | _cell_length_b 3.17777 4 | _cell_length_c 5.90035 5 | _cell_angle_alpha 75.1044 6 | _cell_angle_beta 75.5915 7 | _cell_angle_gamma 55.5094 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | K1 1.0000 0.78374 0.29584 0.03107 Biso 1.000 K 26 | O1 1.0000 0.01391 0.52527 0.35373 Biso 1.000 O 27 | O2 1.0000 0.56026 0.06607 0.70786 Biso 1.000 O 28 | Rh1 1.0000 0.28704 0.79613 0.53086 Biso 1.000 Rh 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/7_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.0536 3 | _cell_length_b 4.08351 4 | _cell_length_c 5.88479 5 | _cell_angle_alpha 110.226 6 | _cell_angle_beta 110.346 7 | _cell_angle_gamma 90.1138 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.63817 0.62926 0.24797 Biso 1.000 Ge 26 | Ge2 1.0000 0.40253 0.38923 0.77200 Biso 1.000 Ge 27 | Rh1 1.0000 0.27101 0.75954 0.51190 Biso 1.000 Rh 28 | Rh2 1.0000 0.76955 0.25765 0.50830 Biso 1.000 Rh 29 | Sc1 1.0000 0.01831 0.00762 0.00704 Biso 1.000 Sc 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/8_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 2.97301 3 | _cell_length_b 4.05975 4 | _cell_length_c 5.92265 5 | _cell_angle_alpha 67.0742 6 | _cell_angle_beta 68.3232 7 | _cell_angle_gamma 45.9243 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | O1 1.0000 0.75383 0.78648 0.14744 Biso 1.000 O 26 | O2 1.0000 0.36187 0.98945 0.70542 Biso 1.000 O 27 | Rh1 1.0000 0.46595 0.48783 0.61030 Biso 1.000 Rh 28 | Sc1 1.0000 0.79740 0.32906 0.03827 Biso 1.000 Sc 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_06/9_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.65452 3 | _cell_length_b 6.53499 4 | _cell_length_c 7.63804 5 | _cell_angle_alpha 115.078 6 | _cell_angle_beta 103.918 7 | _cell_angle_gamma 90.0724 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Pa1 1.0000 0.01905 0.98679 0.97650 Biso 1.000 Pa 26 | Se1 1.0000 0.66967 0.96557 0.27330 Biso 1.000 Se 27 | Se2 1.0000 0.37337 0.00902 0.68073 Biso 1.000 Se 28 | Se3 1.0000 0.90145 0.51431 0.73098 Biso 1.000 Se 29 | Se4 1.0000 0.14525 0.45890 0.22362 Biso 1.000 Se 30 | Ti1 1.0000 0.77097 0.68706 0.47603 Biso 1.000 Ti 31 | Ti2 1.0000 0.27236 0.28743 0.47786 Biso 1.000 Ti 32 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/10_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.76992 3 | _cell_length_b 8.31827 4 | _cell_length_c 8.30458 5 | _cell_angle_alpha 61.5206 6 | _cell_angle_beta 87.8422 7 | _cell_angle_gamma 88.0355 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Al1 1.0000 0.69557 0.60023 0.38841 Biso 1.000 Al 26 | Al2 1.0000 0.67115 0.37688 0.98440 Biso 1.000 Al 27 | Al3 1.0000 0.75849 0.00038 0.61660 Biso 1.000 Al 28 | Al4 1.0000 0.33836 0.38470 0.63451 Biso 1.000 Al 29 | Al5 1.0000 0.27043 0.58513 0.01049 Biso 1.000 Al 30 | Al6 1.0000 0.17640 0.98215 0.40404 Biso 1.000 Al 31 | Pd1 1.0000 0.54323 0.07649 0.92006 Biso 1.000 Pd 32 | Zr1 1.0000 0.86567 0.29144 0.69339 Biso 1.000 Zr 33 | Zr2 1.0000 0.74094 0.73493 0.00483 Biso 1.000 Zr 34 | Zr3 1.0000 0.70769 0.98594 0.25794 Biso 1.000 Zr 35 | Zr4 1.0000 0.20787 0.72041 0.27179 Biso 1.000 Zr 36 | Zr5 1.0000 0.17534 0.22578 0.02317 Biso 1.000 Zr 37 | Zr6 1.0000 0.22117 0.97225 0.76608 Biso 1.000 Zr 38 | Zr7 1.0000 0.46427 0.29143 0.34899 Biso 1.000 Zr 39 | Zr8 1.0000 0.48611 0.70485 0.64994 Biso 1.000 Zr 40 | Zr9 1.0000 0.98911 0.64173 0.69711 Biso 1.000 Zr 41 | Zr10 1.0000 0.96467 0.34309 0.30434 Biso 1.000 Zr 42 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/11_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 6.22382 3 | _cell_length_b 6.04234 4 | _cell_length_c 5.92063 5 | _cell_angle_alpha 90.0417 6 | _cell_angle_beta 90.008 7 | _cell_angle_gamma 90.6167 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Os1 1.0000 0.96874 0.47771 0.46673 Biso 1.000 Os 26 | Os2 1.0000 0.50179 0.51311 0.96702 Biso 1.000 Os 27 | Os3 1.0000 0.46694 0.93393 0.57322 Biso 1.000 Os 28 | Os4 1.0000 0.00319 0.05725 0.07342 Biso 1.000 Os 29 | S1 1.0000 0.36028 0.14421 0.90917 Biso 1.000 S 30 | S2 1.0000 0.11014 0.84686 0.40892 Biso 1.000 S 31 | S3 1.0000 0.84847 0.40945 0.09774 Biso 1.000 S 32 | S4 1.0000 0.62207 0.58174 0.59847 Biso 1.000 S 33 | Sb1 1.0000 0.35759 0.33940 0.37093 Biso 1.000 Sb 34 | Sb2 1.0000 0.11317 0.65222 0.87060 Biso 1.000 Sb 35 | Sb3 1.0000 0.85713 0.09724 0.64839 Biso 1.000 Sb 36 | Sb4 1.0000 0.61328 0.89355 0.14824 Biso 1.000 Sb 37 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/12_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.41302 3 | _cell_length_b 5.47023 4 | _cell_length_c 10.9864 5 | _cell_angle_alpha 90.4935 6 | _cell_angle_beta 104.766 7 | _cell_angle_gamma 120.178 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | La1 1.0000 0.69236 0.03690 0.75407 Biso 1.000 La 26 | La2 1.0000 0.69129 0.53602 0.25389 Biso 1.000 La 27 | Pt1 1.0000 0.09168 0.45739 0.03516 Biso 1.000 Pt 28 | Pt2 1.0000 0.53904 0.00463 0.02935 Biso 1.000 Pt 29 | Pt3 1.0000 0.29180 0.61654 0.47308 Biso 1.000 Pt 30 | Pt4 1.0000 0.84479 0.06919 0.47894 Biso 1.000 Pt 31 | Pt5 1.0000 0.99681 0.91406 0.03804 Biso 1.000 Pt 32 | Pt6 1.0000 0.38752 0.15981 0.47028 Biso 1.000 Pt 33 | Pt7 1.0000 0.03862 0.71074 0.81577 Biso 1.000 Pt 34 | Pt8 1.0000 0.34648 0.36511 0.69229 Biso 1.000 Pt 35 | Pt9 1.0000 0.01343 0.19928 0.25150 Biso 1.000 Pt 36 | Pt10 1.0000 0.37073 0.87355 0.25675 Biso 1.000 Pt 37 | Sb1 1.0000 0.47935 0.42782 0.93657 Biso 1.000 Sb 38 | Sb2 1.0000 0.90471 0.64704 0.57140 Biso 1.000 Sb 39 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/13_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.20571 3 | _cell_length_b 4.22023 4 | _cell_length_c 6.04889 5 | _cell_angle_alpha 110.381 6 | _cell_angle_beta 110.316 7 | _cell_angle_gamma 89.9895 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | As1 1.0000 0.37958 0.37450 0.71766 Biso 1.000 As 26 | As2 1.0000 0.64344 0.63914 0.24637 Biso 1.000 As 27 | Pr1 1.0000 0.01264 0.00683 0.98315 Biso 1.000 Pr 28 | Ru1 1.0000 0.26224 0.75785 0.48364 Biso 1.000 Ru 29 | Ru2 1.0000 0.76132 0.25619 0.48106 Biso 1.000 Ru 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/15_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.0866 3 | _cell_length_b 5.08943 4 | _cell_length_c 5.08688 5 | _cell_angle_alpha 60.1383 6 | _cell_angle_beta 60.1883 7 | _cell_angle_gamma 60.2222 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Pd1 1.0000 0.00569 0.02596 0.00723 Biso 1.000 Pd 26 | Pd2 1.0000 0.51025 0.51716 0.50492 Biso 1.000 Pd 27 | Pm1 1.0000 0.75802 0.77109 0.75562 Biso 1.000 Pm 28 | Pm2 1.0000 0.25829 0.27142 0.25602 Biso 1.000 Pm 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/16_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.34854 3 | _cell_length_b 5.93573 4 | _cell_length_c 9.67681 5 | _cell_angle_alpha 86.0571 6 | _cell_angle_beta 77.0305 7 | _cell_angle_gamma 68.497 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.48836 0.13122 0.83280 Biso 1.000 Ge 26 | Ge2 1.0000 0.50518 0.86854 0.06499 Biso 1.000 Ge 27 | Ge3 1.0000 0.36490 0.68209 0.53030 Biso 1.000 Ge 28 | Ge4 1.0000 0.62773 0.31851 0.36752 Biso 1.000 Ge 29 | Sm1 1.0000 0.18910 0.70300 0.86213 Biso 1.000 Sm 30 | Sm2 1.0000 0.80413 0.29672 0.03590 Biso 1.000 Sm 31 | Sm3 1.0000 0.05033 0.23720 0.60310 Biso 1.000 Sm 32 | Sm4 1.0000 0.94222 0.76375 0.29492 Biso 1.000 Sm 33 | Zn1 1.0000 0.23882 0.21316 0.24977 Biso 1.000 Zn 34 | Zn2 1.0000 0.75378 0.78788 0.64783 Biso 1.000 Zn 35 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/17_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.94416 3 | _cell_length_b 5.03953 4 | _cell_length_c 4.70251 5 | _cell_angle_alpha 60.8193 6 | _cell_angle_beta 62.6982 7 | _cell_angle_gamma 56.4137 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cd1 1.0000 0.25828 0.24034 0.21489 Biso 1.000 Cd 26 | Eu1 1.0000 0.75933 0.74186 0.71374 Biso 1.000 Eu 27 | Pd1 1.0000 0.00510 0.99540 0.96244 Biso 1.000 Pd 28 | Pd2 1.0000 0.51136 0.48651 0.46522 Biso 1.000 Pd 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/18_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.45626 3 | _cell_length_b 6.68229 4 | _cell_length_c 6.94654 5 | _cell_angle_alpha 87.1258 6 | _cell_angle_beta 104.284 7 | _cell_angle_gamma 54.8406 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ho1 1.0000 0.89822 0.27978 0.24529 Biso 1.000 Ho 26 | Ho2 1.0000 0.09357 0.67517 0.23238 Biso 1.000 Ho 27 | Ho3 1.0000 0.13680 0.71298 0.71213 Biso 1.000 Ho 28 | Ho4 1.0000 0.83637 0.27565 0.73261 Biso 1.000 Ho 29 | Os1 1.0000 0.59573 0.72844 0.45860 Biso 1.000 Os 30 | Os2 1.0000 0.32618 0.22438 0.61345 Biso 1.000 Os 31 | Si1 1.0000 0.41184 0.23770 0.98710 Biso 1.000 Si 32 | Si2 1.0000 0.62235 0.79699 0.81952 Biso 1.000 Si 33 | Si3 1.0000 0.39974 0.86543 0.09388 Biso 1.000 Si 34 | Si4 1.0000 0.58601 0.09294 0.36335 Biso 1.000 Si 35 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/19_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.18645 3 | _cell_length_b 7.29382 4 | _cell_length_c 7.29257 5 | _cell_angle_alpha 89.9586 6 | _cell_angle_beta 89.9861 7 | _cell_angle_gamma 90.0249 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cd1 1.0000 0.99248 0.51821 0.49538 Biso 1.000 Cd 26 | Cd2 1.0000 0.98523 0.01928 0.99546 Biso 1.000 Cd 27 | Ge1 1.0000 0.98847 0.64085 0.11762 Biso 1.000 Ge 28 | Ge2 1.0000 0.98909 0.39550 0.87270 Biso 1.000 Ge 29 | Ge3 1.0000 0.98879 0.89523 0.61883 Biso 1.000 Ge 30 | Ge4 1.0000 0.98805 0.14001 0.37291 Biso 1.000 Ge 31 | Ho1 1.0000 0.48908 0.19616 0.67387 Biso 1.000 Ho 32 | Ho2 1.0000 0.48870 0.84011 0.31768 Biso 1.000 Ho 33 | Ho3 1.0000 0.48849 0.34014 0.17349 Biso 1.000 Ho 34 | Ho4 1.0000 0.48956 0.69583 0.81756 Biso 1.000 Ho 35 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/1_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.49618 3 | _cell_length_b 3.85862 4 | _cell_length_c 3.84143 5 | _cell_angle_alpha 52.2233 6 | _cell_angle_beta 63.6567 7 | _cell_angle_gamma 62.507 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | B1 1.0000 0.90815 0.04327 0.02740 Biso 1.000 B 26 | Li1 1.0000 0.28045 0.29496 0.28430 Biso 1.000 Li 27 | Li2 1.0000 0.54163 0.53017 0.50360 Biso 1.000 Li 28 | Pt1 1.0000 0.88253 0.73314 0.71430 Biso 1.000 Pt 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/20_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.96511 3 | _cell_length_b 3.96279 4 | _cell_length_c 7.54587 5 | _cell_angle_alpha 89.9604 6 | _cell_angle_beta 89.9759 7 | _cell_angle_gamma 90.016 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | As1 1.0000 0.21563 0.23293 0.26716 Biso 1.000 As 26 | As2 1.0000 0.71651 0.73357 0.77169 Biso 1.000 As 27 | Er1 1.0000 0.71600 0.73222 0.37112 Biso 1.000 Er 28 | Er2 1.0000 0.21686 0.23309 0.66748 Biso 1.000 Er 29 | Ti1 1.0000 0.21606 0.73352 0.01939 Biso 1.000 Ti 30 | Ti2 1.0000 0.71617 0.23366 0.01955 Biso 1.000 Ti 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/21_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.14801 3 | _cell_length_b 3.21615 4 | _cell_length_c 5.54097 5 | _cell_angle_alpha 90.0048 6 | _cell_angle_beta 89.9652 7 | _cell_angle_gamma 89.989 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | O1 1.0000 0.39865 0.24641 0.24300 Biso 1.000 O 26 | O2 1.0000 0.89886 0.74642 0.79539 Biso 1.000 O 27 | Ti1 1.0000 0.16978 0.74598 0.09144 Biso 1.000 Ti 28 | Ti2 1.0000 0.67000 0.24671 0.94732 Biso 1.000 Ti 29 | Tm1 1.0000 0.64851 0.74617 0.43770 Biso 1.000 Tm 30 | Tm2 1.0000 0.14887 0.24630 0.60086 Biso 1.000 Tm 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/22_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.61277 3 | _cell_length_b 5.29462 4 | _cell_length_c 5.3352 5 | _cell_angle_alpha 50.6589 6 | _cell_angle_beta 64.0491 7 | _cell_angle_gamma 64.8077 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.74683 0.74656 0.75911 Biso 1.000 Ge 26 | Ge2 1.0000 0.29535 0.26322 0.24016 Biso 1.000 Ge 27 | Yb1 1.0000 0.01928 0.00381 0.99972 Biso 1.000 Yb 28 | Yb2 1.0000 0.51877 0.50507 0.50111 Biso 1.000 Yb 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/23_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.00734 3 | _cell_length_b 3.99605 4 | _cell_length_c 7.70112 5 | _cell_angle_alpha 74.5131 6 | _cell_angle_beta 74.3482 7 | _cell_angle_gamma 60.794 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Hg1 1.0000 0.74889 0.75527 0.75318 Biso 1.000 Hg 26 | S1 1.0000 0.24888 0.25343 0.25309 Biso 1.000 S 27 | Yb1 1.0000 0.98914 0.99451 0.03545 Biso 1.000 Yb 28 | Yb2 1.0000 0.50682 0.51340 0.47077 Biso 1.000 Yb 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/24_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.19339 3 | _cell_length_b 4.07879 4 | _cell_length_c 8.16003 5 | _cell_angle_alpha 90.0409 6 | _cell_angle_beta 90.1896 7 | _cell_angle_gamma 89.9776 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.25004 0.27243 0.27385 Biso 1.000 Ge 26 | Ge2 1.0000 0.75286 0.77285 0.70500 Biso 1.000 Ge 27 | Lu1 1.0000 0.74918 0.77234 0.35543 Biso 1.000 Lu 28 | Lu2 1.0000 0.25234 0.27247 0.62348 Biso 1.000 Lu 29 | Na1 1.0000 0.25873 0.77539 0.98875 Biso 1.000 Na 30 | Na2 1.0000 0.75910 0.27559 0.99020 Biso 1.000 Na 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/25_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.97943 3 | _cell_length_b 3.98134 4 | _cell_length_c 6.97503 5 | _cell_angle_alpha 90.0613 6 | _cell_angle_beta 90.0812 7 | _cell_angle_gamma 90.109 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.26984 0.24059 0.23811 Biso 1.000 Ge 26 | Ge2 1.0000 0.78015 0.74352 0.77265 Biso 1.000 Ge 27 | Lu1 1.0000 0.77201 0.74080 0.34133 Biso 1.000 Lu 28 | Lu2 1.0000 0.27928 0.24148 0.66902 Biso 1.000 Lu 29 | Mn1 1.0000 0.27976 0.74124 0.00505 Biso 1.000 Mn 30 | Mn2 1.0000 0.76941 0.24348 0.00541 Biso 1.000 Mn 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/26_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.13426 3 | _cell_length_b 4.17717 4 | _cell_length_c 7.75674 5 | _cell_angle_alpha 89.9984 6 | _cell_angle_beta 89.951 7 | _cell_angle_gamma 89.9916 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ge1 1.0000 0.24670 0.27084 0.22384 Biso 1.000 Ge 26 | Ge2 1.0000 0.75005 0.77167 0.68470 Biso 1.000 Ge 27 | Lu1 1.0000 0.74753 0.77144 0.30160 Biso 1.000 Lu 28 | Lu2 1.0000 0.24929 0.27166 0.60695 Biso 1.000 Lu 29 | Zr1 1.0000 0.24813 0.77129 0.95630 Biso 1.000 Zr 30 | Zr2 1.0000 0.74775 0.27160 0.95201 Biso 1.000 Zr 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/27_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.35251 3 | _cell_length_b 5.52631 4 | _cell_length_c 3.2393 5 | _cell_angle_alpha 58.9586 6 | _cell_angle_beta 69.2564 7 | _cell_angle_gamma 76.2107 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | H1 1.0000 0.88397 0.46846 0.13725 Biso 1.000 H 26 | Hg1 1.0000 0.85514 0.00058 0.10599 Biso 1.000 Hg 27 | O1 1.0000 0.05790 0.27071 0.27913 Biso 1.000 O 28 | O2 1.0000 0.64705 0.74887 0.91694 Biso 1.000 O 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/28_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.39684 3 | _cell_length_b 5.58327 4 | _cell_length_c 4.41219 5 | _cell_angle_alpha 66.6504 6 | _cell_angle_beta 60.0113 7 | _cell_angle_gamma 66.5235 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Nb1 1.0000 0.23670 0.24687 0.26167 Biso 1.000 Nb 26 | Rh1 1.0000 0.95836 0.08667 0.97898 Biso 1.000 Rh 27 | Rh2 1.0000 0.52638 0.37316 0.55262 Biso 1.000 Rh 28 | Th1 1.0000 0.73744 0.74216 0.76252 Biso 1.000 Th 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/2_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.17131 3 | _cell_length_b 4.17564 4 | _cell_length_c 4.1473 5 | _cell_angle_alpha 60.1836 6 | _cell_angle_beta 60.3394 7 | _cell_angle_gamma 59.5339 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Co1 1.0000 0.01970 0.02573 0.00356 Biso 1.000 Co 26 | Li1 1.0000 0.26770 0.27514 0.25421 Biso 1.000 Li 27 | Li2 1.0000 0.51897 0.52455 0.49985 Biso 1.000 Li 28 | Pt1 1.0000 0.76912 0.77444 0.74968 Biso 1.000 Pt 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/3_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.4902 3 | _cell_length_b 4.76555 4 | _cell_length_c 11.4764 5 | _cell_angle_alpha 71.1471 6 | _cell_angle_beta 99.1555 7 | _cell_angle_gamma 136.077 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | As1 1.0000 0.62000 0.10726 0.11497 Biso 1.000 As 26 | As2 1.0000 0.83991 0.58476 0.59732 Biso 1.000 As 27 | As3 1.0000 0.55799 0.42191 0.28179 Biso 1.000 As 28 | As4 1.0000 0.18914 0.81420 0.84902 Biso 1.000 As 29 | B1 1.0000 0.47613 0.21658 0.47442 Biso 1.000 B 30 | Ti1 1.0000 0.79397 0.01117 0.66530 Biso 1.000 Ti 31 | Ti2 1.0000 0.14082 0.21749 0.94040 Biso 1.000 Ti 32 | Ti3 1.0000 0.51349 0.80308 0.39838 Biso 1.000 Ti 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/4_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.42786 3 | _cell_length_b 3.43458 4 | _cell_length_c 5.95232 5 | _cell_angle_alpha 89.9791 6 | _cell_angle_beta 90.0185 7 | _cell_angle_gamma 89.9193 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Pt1 1.0000 0.52148 0.47315 0.25479 Biso 1.000 Pt 26 | Pt2 1.0000 0.52263 0.47301 0.70148 Biso 1.000 Pt 27 | Sn1 1.0000 0.02423 0.97266 0.97753 Biso 1.000 Sn 28 | Ti1 1.0000 0.02207 0.97364 0.47815 Biso 1.000 Ti 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/6_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.79254 3 | _cell_length_b 4.66751 4 | _cell_length_c 4.63643 5 | _cell_angle_alpha 91.5573 6 | _cell_angle_beta 114.157 7 | _cell_angle_gamma 89.9161 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | As1 1.0000 0.43264 0.29069 0.81799 Biso 1.000 As 26 | As2 1.0000 0.63335 0.75780 0.21919 Biso 1.000 As 27 | Fe1 1.0000 0.03365 0.02477 0.01942 Biso 1.000 Fe 28 | Ru1 1.0000 0.32339 0.77679 0.59889 Biso 1.000 Ru 29 | Ru2 1.0000 0.74257 0.27167 0.43831 Biso 1.000 Ru 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/7_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 6.81629 3 | _cell_length_b 7.68694 4 | _cell_length_c 9.54437 5 | _cell_angle_alpha 75.7332 6 | _cell_angle_beta 72.2726 7 | _cell_angle_gamma 59.2243 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | N1 1.0000 0.12095 0.71983 0.63548 Biso 1.000 N 26 | N2 1.0000 0.00916 0.24765 0.41861 Biso 1.000 N 27 | N3 1.0000 0.85061 0.86721 0.96746 Biso 1.000 N 28 | N4 1.0000 0.03443 0.14243 0.09432 Biso 1.000 N 29 | N5 1.0000 0.63539 0.56835 0.82489 Biso 1.000 N 30 | N6 1.0000 0.39148 0.56389 0.20549 Biso 1.000 N 31 | N7 1.0000 0.67766 0.78257 0.41604 Biso 1.000 N 32 | N8 1.0000 0.51127 0.14789 0.68352 Biso 1.000 N 33 | N9 1.0000 0.49770 0.42525 0.29648 Biso 1.000 N 34 | N10 1.0000 0.81506 0.42595 0.75899 Biso 1.000 N 35 | Sn1 1.0000 0.79832 0.90543 0.75957 Biso 1.000 Sn 36 | Sn2 1.0000 0.20783 0.20363 0.20660 Biso 1.000 Sn 37 | Sr1 1.0000 0.71045 0.67964 0.18927 Biso 1.000 Sr 38 | Sr2 1.0000 0.15071 0.38890 0.85377 Biso 1.000 Sr 39 | Sr3 1.0000 0.68434 0.23487 0.01851 Biso 1.000 Sr 40 | Sr4 1.0000 0.24171 0.80711 0.98766 Biso 1.000 Sr 41 | Sr5 1.0000 0.58550 0.46663 0.56674 Biso 1.000 Sr 42 | Sr6 1.0000 0.06198 0.53710 0.46853 Biso 1.000 Sr 43 | Sr7 1.0000 0.30249 0.98212 0.57233 Biso 1.000 Sr 44 | Sr8 1.0000 0.80593 0.05703 0.38094 Biso 1.000 Sr 45 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/8_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 2.92934 3 | _cell_length_b 6.52524 4 | _cell_length_c 4.43143 5 | _cell_angle_alpha 87.7844 6 | _cell_angle_beta 49.0612 7 | _cell_angle_gamma 72.6599 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | O1 1.0000 0.97688 0.17017 0.45074 Biso 1.000 O 26 | O2 1.0000 0.87909 0.81165 0.81022 Biso 1.000 O 27 | Pt1 1.0000 0.42957 0.50140 0.63079 Biso 1.000 Pt 28 | Y1 1.0000 0.10932 0.06736 0.90781 Biso 1.000 Y 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 1/Ef_07/9_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.04429 3 | _cell_length_b 6.50944 4 | _cell_length_c 7.1759 5 | _cell_angle_alpha 90.0875 6 | _cell_angle_beta 90.025 7 | _cell_angle_gamma 90.0912 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Fe1 1.0000 0.77131 0.29764 0.05775 Biso 1.000 Fe 26 | Fe2 1.0000 0.77155 0.80542 0.42530 Biso 1.000 Fe 27 | Fe3 1.0000 0.27212 0.61214 0.92399 Biso 1.000 Fe 28 | Fe4 1.0000 0.27220 0.11089 0.55811 Biso 1.000 Fe 29 | Ge1 1.0000 0.77234 0.67231 0.09763 Biso 1.000 Ge 30 | Ge2 1.0000 0.77256 0.17885 0.39435 Biso 1.000 Ge 31 | Ge3 1.0000 0.27041 0.24888 0.87744 Biso 1.000 Ge 32 | Ge4 1.0000 0.27093 0.74239 0.59556 Biso 1.000 Ge 33 | H1 1.0000 0.76373 0.05237 0.06834 Biso 1.000 H 34 | Zr1 1.0000 0.77073 0.46542 0.69477 Biso 1.000 Zr 35 | Zr2 1.0000 0.77111 0.95848 0.78774 Biso 1.000 Zr 36 | Zr3 1.0000 0.27306 0.45917 0.28983 Biso 1.000 Zr 37 | Zr4 1.0000 0.27199 0.95908 0.19601 Biso 1.000 Zr 38 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen0_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.44102 3 | _cell_length_b 5.70463 4 | _cell_length_c 5.09417 5 | _cell_angle_alpha 94.9106 6 | _cell_angle_beta 96.4029 7 | _cell_angle_gamma 62.4454 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Be1 1.0000 0.67658 0.55917 0.81892 Biso 1.000 Be 26 | Be2 1.0000 0.25833 0.10445 0.57017 Biso 1.000 Be 27 | Be3 1.0000 0.56926 0.79605 0.33996 Biso 1.000 Be 28 | K1 1.0000 0.93274 0.96073 0.96764 Biso 1.000 K 29 | Li1 1.0000 0.58287 0.37793 0.37685 Biso 1.000 Li 30 | O1 1.0000 0.47991 0.09268 0.34580 Biso 1.000 O 31 | O2 1.0000 0.43456 0.78512 0.61949 Biso 1.000 O 32 | O3 1.0000 0.94114 0.31477 0.67880 Biso 1.000 O 33 | O4 1.0000 0.62463 0.59242 0.11569 Biso 1.000 O 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen11_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.84156 3 | _cell_length_b 5.52621 4 | _cell_length_c 5.54716 5 | _cell_angle_alpha 71.8402 6 | _cell_angle_beta 118.314 7 | _cell_angle_gamma 81.2896 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Na1 1.0000 0.39540 0.32490 0.76408 Biso 1.000 Na 26 | Na2 1.0000 0.59387 0.52184 0.27260 Biso 1.000 Na 27 | O1 1.0000 0.24889 0.76469 0.77922 Biso 1.000 O 28 | O2 1.0000 0.17238 0.68723 0.25346 Biso 1.000 O 29 | O3 1.0000 0.98837 0.41115 0.74133 Biso 1.000 O 30 | O4 1.0000 0.75121 0.06985 0.28866 Biso 1.000 O 31 | O5 1.0000 0.83719 0.23197 0.80562 Biso 1.000 O 32 | Sb1 1.0000 0.89335 0.80732 0.76310 Biso 1.000 Sb 33 | Sb2 1.0000 0.11934 0.01438 0.33191 Biso 1.000 Sb 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen12_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 2.94231 3 | _cell_length_b 8.93487 4 | _cell_length_c 2.94107 5 | _cell_angle_alpha 89.906 6 | _cell_angle_beta 90.1365 7 | _cell_angle_gamma 109.172 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cr1 1.0000 0.91724 0.35084 0.66577 Biso 1.000 Cr 26 | Cr2 1.0000 0.08320 0.01020 0.16896 Biso 1.000 Cr 27 | Cu1 1.0000 0.32688 0.75769 0.66532 Biso 1.000 Cu 28 | Cu2 1.0000 0.67248 0.60338 0.16564 Biso 1.000 Cu 29 | O1 1.0000 0.60288 0.03084 0.66854 Biso 1.000 O 30 | O2 1.0000 0.39733 0.33039 0.16578 Biso 1.000 O 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen13_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.51272 3 | _cell_length_b 5.80975 4 | _cell_length_c 15.1225 5 | _cell_angle_alpha 93.8105 6 | _cell_angle_beta 88.2851 7 | _cell_angle_gamma 59.2821 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ba1 1.0000 0.47827 0.49056 0.27893 Biso 1.000 Ba 26 | Ba2 1.0000 0.53950 0.60682 0.76774 Biso 1.000 Ba 27 | O1 1.0000 0.21102 0.15725 0.32609 Biso 1.000 O 28 | O2 1.0000 0.90744 0.62428 0.20688 Biso 1.000 O 29 | O3 1.0000 0.93135 0.77703 0.68385 Biso 1.000 O 30 | O4 1.0000 0.20615 0.35040 0.81443 Biso 1.000 O 31 | O5 1.0000 0.70282 0.22889 0.43472 Biso 1.000 O 32 | O6 1.0000 0.87948 0.24908 0.94590 Biso 1.000 O 33 | O7 1.0000 0.28856 0.76223 0.54131 Biso 1.000 O 34 | O8 1.0000 0.85757 0.73515 0.02894 Biso 1.000 O 35 | O9 1.0000 0.34241 0.81454 0.45152 Biso 1.000 O 36 | O10 1.0000 0.34177 0.78823 0.12378 Biso 1.000 O 37 | O11 1.0000 0.83736 0.23921 0.63590 Biso 1.000 O 38 | Pd1 1.0000 0.37593 0.51333 0.00656 Biso 1.000 Pd 39 | Se1 1.0000 0.09418 0.19592 0.43662 Biso 1.000 Se 40 | Se2 1.0000 0.66458 0.86168 0.13550 Biso 1.000 Se 41 | Se3 1.0000 0.81615 0.97102 0.59758 Biso 1.000 Se 42 | Se4 1.0000 0.27547 0.21773 0.91706 Biso 1.000 Se 43 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen14_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 8.20656 3 | _cell_length_b 10.8621 4 | _cell_length_c 7.1695 5 | _cell_angle_alpha 29.2068 6 | _cell_angle_beta 55.2048 7 | _cell_angle_gamma 41.2036 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Li1 1.0000 0.48520 0.00324 0.98654 Biso 1.000 Li 26 | Li2 1.0000 0.22032 0.51915 0.95381 Biso 1.000 Li 27 | Se1 1.0000 0.22846 0.00901 0.47380 Biso 1.000 Se 28 | Se2 1.0000 0.73331 0.00891 0.46439 Biso 1.000 Se 29 | Se3 1.0000 0.47964 0.51322 0.46094 Biso 1.000 Se 30 | Se4 1.0000 0.97800 0.50941 0.47339 Biso 1.000 Se 31 | Sm1 1.0000 0.97701 0.01223 0.96657 Biso 1.000 Sm 32 | Sm2 1.0000 0.73140 0.50817 0.97057 Biso 1.000 Sm 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen15_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 7.51387 3 | _cell_length_b 6.03488 4 | _cell_length_c 5.53873 5 | _cell_angle_alpha 102.348 6 | _cell_angle_beta 56.3387 7 | _cell_angle_gamma 122.484 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ca1 1.0000 0.41953 0.52838 0.77324 Biso 1.000 Ca 26 | Ca2 1.0000 0.05003 0.77465 0.95802 Biso 1.000 Ca 27 | Fe1 1.0000 0.06593 0.84955 0.46480 Biso 1.000 Fe 28 | Fe2 1.0000 0.61912 0.03171 0.34391 Biso 1.000 Fe 29 | Ga1 1.0000 0.60603 0.27752 0.92546 Biso 1.000 Ga 30 | Ga2 1.0000 0.12250 0.37333 0.43374 Biso 1.000 Ga 31 | O1 1.0000 0.32443 0.13416 0.58487 Biso 1.000 O 32 | O2 1.0000 0.77158 0.33395 0.09726 Biso 1.000 O 33 | O3 1.0000 0.08095 0.15372 0.74441 Biso 1.000 O 34 | O4 1.0000 0.26109 0.16997 0.14002 Biso 1.000 O 35 | O5 1.0000 0.17175 0.62107 0.19212 Biso 1.000 O 36 | O6 1.0000 0.74476 0.62298 0.79576 Biso 1.000 O 37 | O7 1.0000 0.75962 0.11977 0.59189 Biso 1.000 O 38 | O8 1.0000 0.33604 0.67590 0.53784 Biso 1.000 O 39 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen16_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.79479 3 | _cell_length_b 6.59842 4 | _cell_length_c 15.0453 5 | _cell_angle_alpha 104.676 6 | _cell_angle_beta 90.0379 7 | _cell_angle_gamma 73.158 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | H1 1.0000 0.05615 0.96535 0.12928 Biso 1.000 H 26 | Mg1 1.0000 0.07523 0.94030 0.88015 Biso 1.000 Mg 27 | Mg2 1.0000 0.93069 0.16552 0.44796 Biso 1.000 Mg 28 | S1 1.0000 0.80131 0.43904 0.61397 Biso 1.000 S 29 | S2 1.0000 0.29377 0.46939 0.16258 Biso 1.000 S 30 | S3 1.0000 0.42203 0.23891 0.92412 Biso 1.000 S 31 | S4 1.0000 0.55895 0.91222 0.48724 Biso 1.000 S 32 | S5 1.0000 0.72483 0.63296 0.85180 Biso 1.000 S 33 | S6 1.0000 0.31814 0.39294 0.39524 Biso 1.000 S 34 | S7 1.0000 0.03329 0.01513 0.72447 Biso 1.000 S 35 | S8 1.0000 0.06615 0.88961 0.28288 Biso 1.000 S 36 | S9 1.0000 0.11108 0.85306 0.03869 Biso 1.000 S 37 | Tb1 1.0000 0.36786 0.34105 0.74950 Biso 1.000 Tb 38 | Tb2 1.0000 0.71447 0.60490 0.30769 Biso 1.000 Tb 39 | Tb3 1.0000 0.16511 0.70250 0.56371 Biso 1.000 Tb 40 | Tb4 1.0000 0.77761 0.52046 0.02405 Biso 1.000 Tb 41 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen17_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.43751 3 | _cell_length_b 5.48082 4 | _cell_length_c 5.4752 5 | _cell_angle_alpha 101.467 6 | _cell_angle_beta 100.617 7 | _cell_angle_gamma 101.582 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Bi1 1.0000 0.98452 0.99623 0.99537 Biso 1.000 Bi 26 | Li1 1.0000 0.31656 0.99572 0.63551 Biso 1.000 Li 27 | Li2 1.0000 0.98260 0.63852 0.32888 Biso 1.000 Li 28 | Li3 1.0000 0.31904 0.63964 0.99541 Biso 1.000 Li 29 | Li4 1.0000 0.98188 0.33055 0.63745 Biso 1.000 Li 30 | Li5 1.0000 0.62849 0.99407 0.33188 Biso 1.000 Li 31 | Li6 1.0000 0.62574 0.32749 0.99573 Biso 1.000 Li 32 | Na1 1.0000 0.55979 0.57531 0.58016 Biso 1.000 Na 33 | O1 1.0000 0.87861 0.26984 0.26970 Biso 1.000 O 34 | O2 1.0000 0.25881 0.89422 0.26820 Biso 1.000 O 35 | O3 1.0000 0.69714 0.70563 0.07705 Biso 1.000 O 36 | O4 1.0000 0.06544 0.70742 0.70657 Biso 1.000 O 37 | O5 1.0000 0.69419 0.07112 0.70781 Biso 1.000 O 38 | O6 1.0000 0.25718 0.27090 0.88696 Biso 1.000 O 39 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen18_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 10.8241 3 | _cell_length_b 9.18655 4 | _cell_length_c 8.26698 5 | _cell_angle_alpha 25.8547 6 | _cell_angle_beta 40.1653 7 | _cell_angle_gamma 32.5893 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Li1 1.0000 0.76472 0.60202 0.01822 Biso 1.000 Li 26 | Li2 1.0000 0.26143 0.61494 0.73634 Biso 1.000 Li 27 | Se1 1.0000 0.25976 0.11593 0.50667 Biso 1.000 Se 28 | Se2 1.0000 0.26045 0.11624 0.01068 Biso 1.000 Se 29 | Se3 1.0000 0.75735 0.11831 0.73746 Biso 1.000 Se 30 | Se4 1.0000 0.75960 0.11605 0.24329 Biso 1.000 Se 31 | Sm1 1.0000 0.76060 0.61669 0.47408 Biso 1.000 Sm 32 | Sm2 1.0000 0.25943 0.61649 0.27327 Biso 1.000 Sm 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen1_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 4.36582 3 | _cell_length_b 4.47573 4 | _cell_length_c 10.1129 5 | _cell_angle_alpha 90.0093 6 | _cell_angle_beta 88.8485 7 | _cell_angle_gamma 89.9869 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Ba1 1.0000 0.75806 0.76061 0.66092 Biso 1.000 Ba 26 | Ba2 1.0000 0.26505 0.25826 0.36019 Biso 1.000 Ba 27 | F1 1.0000 0.76123 0.25824 0.51097 Biso 1.000 F 28 | F2 1.0000 0.26301 0.75581 0.51001 Biso 1.000 F 29 | Na1 1.0000 0.26009 0.76391 0.00768 Biso 1.000 Na 30 | Na2 1.0000 0.75795 0.26219 0.01251 Biso 1.000 Na 31 | Se1 1.0000 0.75700 0.76119 0.19492 Biso 1.000 Se 32 | Se2 1.0000 0.26093 0.26312 0.82613 Biso 1.000 Se 33 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen2_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.87372 3 | _cell_length_b 3.8672 4 | _cell_length_c 7.88208 5 | _cell_angle_alpha 75.8194 6 | _cell_angle_beta 75.7099 7 | _cell_angle_gamma 60.1251 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Rb1 1.0000 0.00515 0.00209 0.04165 Biso 1.000 Rb 26 | S1 1.0000 0.77146 0.77121 0.72485 Biso 1.000 S 27 | S2 1.0000 0.22723 0.22683 0.35827 Biso 1.000 S 28 | Sc1 1.0000 0.49616 0.49987 0.54189 Biso 1.000 Sc 29 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen3_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.91998 3 | _cell_length_b 3.8 4 | _cell_length_c 9.85961 5 | _cell_angle_alpha 96.0439 6 | _cell_angle_beta 89.9364 7 | _cell_angle_gamma 91.6495 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | As1 1.0000 0.73597 0.75256 0.32351 Biso 1.000 As 26 | As2 1.0000 0.23740 0.30448 0.67484 Biso 1.000 As 27 | Er1 1.0000 0.25363 0.22528 0.14347 Biso 1.000 Er 28 | Er2 1.0000 0.76664 0.66604 0.92102 Biso 1.000 Er 29 | O1 1.0000 0.74866 0.19930 0.05027 Biso 1.000 O 30 | O2 1.0000 0.25835 0.69189 0.02696 Biso 1.000 O 31 | O3 1.0000 0.94690 0.13375 0.80032 Biso 1.000 O 32 | Zn1 1.0000 0.79446 0.30076 0.48578 Biso 1.000 Zn 33 | Zn2 1.0000 0.25798 0.80927 0.49049 Biso 1.000 Zn 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen4_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.91727 3 | _cell_length_b 4.87065 4 | _cell_length_c 9.75191 5 | _cell_angle_alpha 121.999 6 | _cell_angle_beta 101.808 7 | _cell_angle_gamma 94.9335 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Au1 1.0000 0.26935 0.80391 0.85929 Biso 1.000 Au 26 | Au2 1.0000 0.62389 0.52139 0.46902 Biso 1.000 Au 27 | O1 1.0000 0.27357 0.27397 0.85409 Biso 1.000 O 28 | O2 1.0000 0.59948 0.86400 0.30380 Biso 1.000 O 29 | O3 1.0000 0.38122 0.58337 0.29024 Biso 1.000 O 30 | O4 1.0000 0.82555 0.47771 0.65847 Biso 1.000 O 31 | O5 1.0000 0.73629 0.01187 0.03038 Biso 1.000 O 32 | Sr1 1.0000 0.89950 0.54382 0.05730 Biso 1.000 Sr 33 | Sr2 1.0000 0.22448 0.08662 0.56074 Biso 1.000 Sr 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen5_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 3.47544 3 | _cell_length_b 6.23831 4 | _cell_length_c 6.57517 5 | _cell_angle_alpha 92.845 6 | _cell_angle_beta 106.573 7 | _cell_angle_gamma 73.4468 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | K1 1.0000 0.07326 0.90232 0.02017 Biso 1.000 K 26 | Li1 1.0000 0.36370 0.33999 0.23230 Biso 1.000 Li 27 | O1 1.0000 0.59475 0.04440 0.36928 Biso 1.000 O 28 | O2 1.0000 0.39750 0.77039 0.66645 Biso 1.000 O 29 | O3 1.0000 0.09053 0.36403 0.67471 Biso 1.000 O 30 | O4 1.0000 0.87283 0.60166 0.20779 Biso 1.000 O 31 | O5 1.0000 0.76444 0.39452 0.10570 Biso 1.000 O 32 | Zn1 1.0000 0.61051 0.45419 0.79381 Biso 1.000 Zn 33 | Zn2 1.0000 0.14935 0.08967 0.51461 Biso 1.000 Zn 34 | Zn3 1.0000 0.83311 0.70546 0.49848 Biso 1.000 Zn 35 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen7_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 5.83471 3 | _cell_length_b 7.12473 4 | _cell_length_c 7.47568 5 | _cell_angle_alpha 77.8056 6 | _cell_angle_beta 97.1495 7 | _cell_angle_gamma 78.3015 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Bi1 1.0000 0.65628 0.64819 0.37423 Biso 1.000 Bi 26 | Bi2 1.0000 0.98428 0.05982 0.26658 Biso 1.000 Bi 27 | Bi3 1.0000 0.70839 0.41498 0.80535 Biso 1.000 Bi 28 | Fe1 1.0000 0.16509 0.57353 0.20319 Biso 1.000 Fe 29 | Fe2 1.0000 0.49108 0.10079 0.44229 Biso 1.000 Fe 30 | Fe3 1.0000 0.22037 0.31133 0.62591 Biso 1.000 Fe 31 | Fe4 1.0000 0.31440 0.25654 0.04216 Biso 1.000 Fe 32 | La1 1.0000 0.98889 0.91054 0.77176 Biso 1.000 La 33 | O1 1.0000 0.95080 0.83107 0.11393 Biso 1.000 O 34 | O2 1.0000 0.45547 0.36458 0.24784 Biso 1.000 O 35 | O3 1.0000 0.20571 0.03132 0.54538 Biso 1.000 O 36 | O4 1.0000 0.10902 0.55260 0.91288 Biso 1.000 O 37 | O5 1.0000 0.07552 0.19977 0.85200 Biso 1.000 O 38 | O6 1.0000 0.25712 0.56259 0.75565 Biso 1.000 O 39 | O7 1.0000 0.79723 0.88130 0.48010 Biso 1.000 O 40 | O8 1.0000 0.58934 0.17967 0.69347 Biso 1.000 O 41 | O9 1.0000 0.36158 0.99908 0.22283 Biso 1.000 O 42 | O10 1.0000 0.00276 0.45563 0.39445 Biso 1.000 O 43 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 2/gen8_fin.cif: -------------------------------------------------------------------------------- 1 | data_image0 2 | _cell_length_a 2.95609 3 | _cell_length_b 9.94366 4 | _cell_length_c 2.9538 5 | _cell_angle_alpha 90.0614 6 | _cell_angle_beta 119.925 7 | _cell_angle_gamma 89.9681 8 | 9 | _symmetry_space_group_name_H-M "P 1" 10 | _symmetry_int_tables_number 1 11 | 12 | loop_ 13 | _symmetry_equiv_pos_as_xyz 14 | 'x, y, z' 15 | 16 | loop_ 17 | _atom_site_label 18 | _atom_site_occupancy 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_thermal_displace_type 23 | _atom_site_B_iso_or_equiv 24 | _atom_site_type_symbol 25 | Cr1 1.0000 0.98608 0.54878 0.95795 Biso 1.000 Cr 26 | Cr2 1.0000 0.98582 0.04918 0.95827 Biso 1.000 Cr 27 | Cu1 1.0000 0.31988 0.75104 0.62227 Biso 1.000 Cu 28 | Cu2 1.0000 0.65339 0.25107 0.29590 Biso 1.000 Cu 29 | O1 1.0000 0.65242 0.44982 0.29108 Biso 1.000 O 30 | O2 1.0000 0.31907 0.95010 0.62454 Biso 1.000 O 31 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen10-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen10 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'P1' 5 | _symmetry_Int_Tables_number 1 6 | _symmetry_cell_setting triclinic 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | _cell_length_a 4.2304 11 | _cell_length_b 4.1090 12 | _cell_length_c 10.5168 13 | _cell_angle_alpha 90.1033 14 | _cell_angle_beta 79.1947 15 | _cell_angle_gamma 88.4255 16 | loop_ 17 | _atom_site_label 18 | _atom_site_type_symbol 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_U_iso_or_equiv 23 | _atom_site_adp_type 24 | _atom_site_occupancy 25 | La1 La 0.13375 0.27089 0.08105 0.01267 Uiso 1.00 26 | La2 La 0.74550 0.76715 0.84738 0.01267 Uiso 1.00 27 | Zn1 Zn 0.30109 0.77717 0.52215 0.01267 Uiso 1.00 28 | Zn2 Zn 0.88126 0.34470 0.52098 0.01267 Uiso 1.00 29 | As1 As 0.84729 0.85636 0.38729 0.01267 Uiso 1.00 30 | As2 As 0.33915 0.25861 0.66632 0.01267 Uiso 1.00 31 | O1 O 0.20022 0.76844 0.94778 0.01267 Uiso 1.00 32 | O2 O 0.68590 0.26924 0.97543 0.01267 Uiso 1.00 33 | O3 O 0.03249 0.77076 0.21827 0.01267 Uiso 1.00 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen15-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen15 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'P-1' 5 | _symmetry_Int_Tables_number 2 6 | _symmetry_cell_setting triclinic 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | -x,-y,-z 11 | _cell_length_a 4.1205 12 | _cell_length_b 5.0219 13 | _cell_length_c 6.3789 14 | _cell_angle_alpha 97.2668 15 | _cell_angle_beta 95.2608 16 | _cell_angle_gamma 73.9714 17 | loop_ 18 | _atom_site_label 19 | _atom_site_type_symbol 20 | _atom_site_fract_x 21 | _atom_site_fract_y 22 | _atom_site_fract_z 23 | _atom_site_U_iso_or_equiv 24 | _atom_site_adp_type 25 | _atom_site_occupancy 26 | Y1 Y 0.21387 0.70638 0.23069 0.01267 Uiso 1.00 27 | S1 S 0.25353 0.23884 0.46203 0.01267 Uiso 1.00 28 | F1 F 1.28491 0.38496 0.92642 0.01267 Uiso 1.00 29 | F3 F -1.00000 1.00000 0.00000 0.01267 Uiso 1.00 30 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen16-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen16 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'P1' 5 | _symmetry_Int_Tables_number 1 6 | _symmetry_cell_setting triclinic 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | _cell_length_a 4.2258 11 | _cell_length_b 4.2790 12 | _cell_length_c 9.6695 13 | _cell_angle_alpha 89.3180 14 | _cell_angle_beta 94.9261 15 | _cell_angle_gamma 85.7018 16 | loop_ 17 | _atom_site_label 18 | _atom_site_type_symbol 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_U_iso_or_equiv 23 | _atom_site_adp_type 24 | _atom_site_occupancy 25 | Y1 Y 0.69361 0.22485 -0.86274 0.01267 Uiso 1.00 26 | Y2 Y 0.35363 -0.23136 -0.12666 0.01267 Uiso 1.00 27 | Zn1 Zn 0.76495 0.21022 -0.48636 0.01267 Uiso 1.00 28 | Zn2 Zn 0.26665 -0.26462 -0.50560 0.01267 Uiso 1.00 29 | As1 As 0.79799 -0.30056 -0.34396 0.01267 Uiso 1.00 30 | As2 As 0.23161 0.24638 -0.64781 0.01267 Uiso 1.00 31 | O1 O 0.64208 0.72549 -0.92965 0.01267 Uiso 1.00 32 | O2 O 0.31280 -0.72568 -0.06156 0.01267 Uiso 1.00 33 | O3 O 0.02001 -0.88470 -0.03568 0.01267 Uiso 1.00 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen17-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen17 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'P-1' 5 | _symmetry_Int_Tables_number 2 6 | _symmetry_cell_setting triclinic 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | -x,-y,-z 11 | _cell_length_a 4.1695 12 | _cell_length_b 8.0746 13 | _cell_length_c 15.2043 14 | _cell_angle_alpha 104.7347 15 | _cell_angle_beta 91.6638 16 | _cell_angle_gamma 80.3765 17 | loop_ 18 | _atom_site_label 19 | _atom_site_type_symbol 20 | _atom_site_fract_x 21 | _atom_site_fract_y 22 | _atom_site_fract_z 23 | _atom_site_U_iso_or_equiv 24 | _atom_site_adp_type 25 | _atom_site_occupancy 26 | Ag1 Ag 0.53423 0.73872 0.60533 0.01267 Uiso 1.00 27 | Bi1 Bi -0.00111 0.97975 0.81366 0.01267 Uiso 1.00 28 | Bi3 Bi 0.84958 0.32965 0.67997 0.01267 Uiso 1.00 29 | Se1 Se -0.05003 0.97190 0.62101 0.01267 Uiso 1.00 30 | Se2 Se 0.41963 0.26518 0.21695 0.01267 Uiso 1.00 31 | Se3 Se 0.32037 0.40854 0.57049 0.01267 Uiso 1.00 32 | Cl1 Cl 1.40355 0.26799 0.81851 0.01267 Uiso 1.00 33 | Cl3 Cl 1.00000 0.00000 -0.00000 0.01267 Uiso 1.00 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen18-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen18 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'P1' 5 | _symmetry_Int_Tables_number 1 6 | _symmetry_cell_setting triclinic 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | _cell_length_a 6.2799 11 | _cell_length_b 7.3984 12 | _cell_length_c 13.2521 13 | _cell_angle_alpha 84.1281 14 | _cell_angle_beta 93.2745 15 | _cell_angle_gamma 88.4509 16 | loop_ 17 | _atom_site_label 18 | _atom_site_type_symbol 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_U_iso_or_equiv 23 | _atom_site_adp_type 24 | _atom_site_occupancy 25 | Cs1 Cs 0.24786 0.25861 0.00028 0.01267 Uiso 1.00 26 | Cs2 Cs 0.14547 0.22811 0.47786 0.01267 Uiso 1.00 27 | Cs3 Cs 0.81615 0.65261 0.97292 0.01267 Uiso 1.00 28 | Cs4 Cs 0.84044 0.73717 0.49749 0.01267 Uiso 1.00 29 | Cs5 Cs 0.56152 0.29678 0.26587 0.01267 Uiso 1.00 30 | Cs6 Cs 0.43329 0.69048 0.71904 0.01267 Uiso 1.00 31 | Ge1 Ge 0.03665 0.60245 0.24929 0.01267 Uiso 1.00 32 | Ge2 Ge 0.02561 0.98083 0.21509 0.01267 Uiso 1.00 33 | Ge3 Ge 0.95850 0.00381 0.73992 0.01267 Uiso 1.00 34 | Ge4 Ge 0.94707 0.37570 0.73738 0.01267 Uiso 1.00 35 | Ge5 Ge 0.66759 0.20728 0.62977 0.01267 Uiso 1.00 36 | Ge6 Ge 0.70078 0.17222 0.84846 0.01267 Uiso 1.00 37 | Ge7 Ge 0.32290 0.79064 0.33723 0.01267 Uiso 1.00 38 | Ge8 Ge 0.29000 0.77294 0.12808 0.01267 Uiso 1.00 39 | Au1 Au 0.32479 0.18562 0.74372 0.01267 Uiso 1.00 40 | Au2 Au 0.66195 0.80215 0.22473 0.01267 Uiso 1.00 41 | Au3 Au 0.76943 0.07594 0.04623 0.01267 Uiso 1.00 42 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen26-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen26 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'I4MM' 5 | _symmetry_Int_Tables_number 107 6 | _symmetry_cell_setting tetragonal 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | -x,-y,z 11 | -y,x,z 12 | y,-x,z 13 | x,-y,z 14 | -x,y,z 15 | -y,-x,z 16 | y,x,z 17 | x+1/2,y+1/2,z+1/2 18 | -x+1/2,-y+1/2,z+1/2 19 | -y+1/2,x+1/2,z+1/2 20 | y+1/2,-x+1/2,z+1/2 21 | x+1/2,-y+1/2,z+1/2 22 | -x+1/2,y+1/2,z+1/2 23 | -y+1/2,-x+1/2,z+1/2 24 | y+1/2,x+1/2,z+1/2 25 | _cell_length_a 5.2276 26 | _cell_length_b 5.2276 27 | _cell_length_c 19.6397 28 | _cell_angle_alpha 90.0000 29 | _cell_angle_beta 90.0000 30 | _cell_angle_gamma 90.0000 31 | loop_ 32 | _atom_site_label 33 | _atom_site_type_symbol 34 | _atom_site_fract_x 35 | _atom_site_fract_y 36 | _atom_site_fract_z 37 | _atom_site_U_iso_or_equiv 38 | _atom_site_adp_type 39 | _atom_site_occupancy 40 | Ba1 Ba 0.50000 -0.50000 0.16270 0.01267 Uiso 1.00 41 | Sb1 Sb 0.50000 -0.50000 0.35001 0.01267 Uiso 1.00 42 | O1 O 0.50000 -0.50000 0.02748 0.01267 Uiso 1.00 43 | Ba2 Ba -0.00000 -0.00000 0.30971 0.01267 Uiso 1.00 44 | Sb2 Sb -0.00000 -0.00000 0.13949 0.01267 Uiso 1.00 45 | O2 O -0.00000 -0.00000 0.03320 0.01267 Uiso 1.00 46 | Ba3 Ba -0.00000 -0.50000 0.49575 0.01267 Uiso 1.00 47 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen27-sym.cif: -------------------------------------------------------------------------------- 1 | 2 | #====================================================================== 3 | # CRYSTAL DATA 4 | #---------------------------------------------------------------------- 5 | data_VESTA_phase_1 6 | 7 | _chemical_name_common 'image0 ' 8 | _cell_length_a 4.158873 9 | _cell_length_b 6.537448 10 | _cell_length_c 8.206568 11 | _cell_angle_alpha 101.285759 12 | _cell_angle_beta 90.953842 13 | _cell_angle_gamma 89.786369 14 | _cell_volume 218.778768 15 | _space_group_name_H-M_alt 'P 1' 16 | _space_group_IT_number 1 17 | 18 | loop_ 19 | _space_group_symop_operation_xyz 20 | 'x, y, z' 21 | 22 | loop_ 23 | _atom_site_label 24 | _atom_site_occupancy 25 | _atom_site_fract_x 26 | _atom_site_fract_y 27 | _atom_site_fract_z 28 | _atom_site_adp_type 29 | _atom_site_U_iso_or_equiv 30 | _atom_site_type_symbol 31 | Bi1 1.0 0.529657 0.283982 0.815625 Uiso ? Bi 32 | Bi2 1.0 0.496171 0.693062 0.205404 Uiso ? Bi 33 | Bi3 1.0 0.994051 0.738310 0.661489 Uiso ? Bi 34 | Bi4 1.0 0.996286 0.132918 0.358075 Uiso ? Bi 35 | S1 1.0 0.011441 0.129545 0.017369 Uiso ? S 36 | S2 1.0 0.512776 0.499962 0.460358 Uiso ? S 37 | O1 1.0 0.997818 0.446194 0.764046 Uiso ? O 38 | O2 1.0 0.000491 0.783778 0.309059 Uiso ? O 39 | O3 1.0 0.539045 0.974294 0.675728 Uiso ? O 40 | O4 1.0 0.498921 0.021678 0.275794 Uiso ? O 41 | O5 1.0 0.006674 0.879607 0.957053 Uiso ? O 42 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen5-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen5 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'P3M1' 5 | _symmetry_Int_Tables_number 156 6 | _symmetry_cell_setting trigonal 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | -y,x-y,z 11 | -x+y,-x,z 12 | -y,-x,z 13 | -x+y,y,z 14 | x,x-y,z 15 | _cell_length_a 3.2772 16 | _cell_length_b 3.2772 17 | _cell_length_c 11.3181 18 | _cell_angle_alpha 90.0000 19 | _cell_angle_beta 90.0000 20 | _cell_angle_gamma 120.0000 21 | loop_ 22 | _atom_site_label 23 | _atom_site_type_symbol 24 | _atom_site_fract_x 25 | _atom_site_fract_y 26 | _atom_site_fract_z 27 | _atom_site_U_iso_or_equiv 28 | _atom_site_adp_type 29 | _atom_site_occupancy 30 | Sc1 Sc -0.00000 1.00000 0.97749 0.01267 Uiso 1.00 31 | Sc2 Sc 0.00000 0.00000 0.50950 0.01267 Uiso 1.00 32 | Au1 Au 0.66667 0.33333 0.69115 0.01267 Uiso 1.00 33 | O2 O 0.66667 0.33333 0.89584 0.01267 Uiso 1.00 34 | Au2 Au 0.33333 0.66667 0.25102 0.01267 Uiso 1.00 35 | O1 O 0.33333 0.66667 0.43613 0.01267 Uiso 1.00 36 | O3 O 0.33333 0.66667 0.07221 0.01267 Uiso 1.00 37 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen6-sym.cif: -------------------------------------------------------------------------------- 1 | 2 | #====================================================================== 3 | # CRYSTAL DATA 4 | #---------------------------------------------------------------------- 5 | data_VESTA_phase_1 6 | 7 | _chemical_name_common 'image0 ' 8 | _cell_length_a 6.379763 9 | _cell_length_b 6.488993 10 | _cell_length_c 9.424787 11 | _cell_angle_alpha 106.392021 12 | _cell_angle_beta 110.012497 13 | _cell_angle_gamma 83.129173 14 | _cell_volume 351.593814 15 | _space_group_name_H-M_alt 'P 1' 16 | _space_group_IT_number 1 17 | 18 | loop_ 19 | _space_group_symop_operation_xyz 20 | 'x, y, z' 21 | 22 | loop_ 23 | _atom_site_label 24 | _atom_site_occupancy 25 | _atom_site_fract_x 26 | _atom_site_fract_y 27 | _atom_site_fract_z 28 | _atom_site_adp_type 29 | _atom_site_U_iso_or_equiv 30 | _atom_site_type_symbol 31 | Sr1 1.0 0.495479 0.004618 0.833464 Uiso ? Sr 32 | Sr2 1.0 0.975471 0.271957 0.878987 Uiso ? Sr 33 | Sr3 1.0 0.094147 0.804413 0.099776 Uiso ? Sr 34 | Sr4 1.0 0.606287 0.233340 0.244549 Uiso ? Sr 35 | In1 1.0 0.180295 0.350569 0.521972 Uiso ? In 36 | In2 1.0 0.545146 0.581118 0.006282 Uiso ? In 37 | In3 1.0 0.650169 0.595203 0.619292 Uiso ? In 38 | In4 1.0 0.991104 0.858901 0.548732 Uiso ? In 39 | O1 1.0 0.759401 0.623416 0.874229 Uiso ? O 40 | O2 1.0 0.729718 0.291072 0.028540 Uiso ? O 41 | O3 1.0 0.013655 0.093420 0.305926 Uiso ? O 42 | O4 1.0 0.156026 0.169310 0.672646 Uiso ? O 43 | O5 1.0 0.786235 0.918597 0.697299 Uiso ? O 44 | O6 1.0 0.304363 0.685004 0.628924 Uiso ? O 45 | O7 1.0 0.298997 0.463674 0.070055 Uiso ? O 46 | O8 1.0 0.408160 0.902329 0.040145 Uiso ? O 47 | O9 1.0 0.859485 0.531403 0.466015 Uiso ? O 48 | O10 1.0 0.492892 0.299076 0.482689 Uiso ? O 49 | O11 1.0 0.902960 0.905900 0.313801 Uiso ? O 50 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen7-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen7 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'PM' 5 | _symmetry_Int_Tables_number 6 6 | _symmetry_cell_setting monoclinic 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | x,-y,z 11 | _cell_length_a 10.2369 12 | _cell_length_b 4.3843 13 | _cell_length_c 5.0276 14 | _cell_angle_alpha 90.0000 15 | _cell_angle_beta 103.0687 16 | _cell_angle_gamma 90.0000 17 | loop_ 18 | _atom_site_label 19 | _atom_site_type_symbol 20 | _atom_site_fract_x 21 | _atom_site_fract_y 22 | _atom_site_fract_z 23 | _atom_site_U_iso_or_equiv 24 | _atom_site_adp_type 25 | _atom_site_occupancy 26 | Ba1 Ba 0.66113 1.00000 0.83463 0.01267 Uiso 1.00 27 | Cu1 Cu 0.94823 1.00000 0.38372 0.01267 Uiso 1.00 28 | Te2 Te 0.20485 1.00000 0.62206 0.01267 Uiso 1.00 29 | F2 F 0.51812 1.00000 0.26639 0.01267 Uiso 1.00 30 | F3 F 0.90965 1.00000 0.96854 0.01267 Uiso 1.00 31 | Ba2 Ba 0.37801 0.50000 0.20433 0.01267 Uiso 1.00 32 | Cu2 Cu 0.06861 0.50000 0.54875 0.01267 Uiso 1.00 33 | Te1 Te 0.81180 0.50000 0.41247 0.01267 Uiso 1.00 34 | F1 F 0.49959 0.50000 0.75912 0.01267 Uiso 1.00 35 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen8-sym.cif: -------------------------------------------------------------------------------- 1 | data_CONTCAR-gen8 2 | _audit_creation_date 2020-01-03 3 | _audit_creation_method 'Materials Studio' 4 | _symmetry_space_group_name_H-M 'P1' 5 | _symmetry_Int_Tables_number 1 6 | _symmetry_cell_setting triclinic 7 | loop_ 8 | _symmetry_equiv_pos_as_xyz 9 | x,y,z 10 | _cell_length_a 4.5941 11 | _cell_length_b 4.5729 12 | _cell_length_c 11.7771 13 | _cell_angle_alpha 82.1641 14 | _cell_angle_beta 100.6214 15 | _cell_angle_gamma 101.7797 16 | loop_ 17 | _atom_site_label 18 | _atom_site_type_symbol 19 | _atom_site_fract_x 20 | _atom_site_fract_y 21 | _atom_site_fract_z 22 | _atom_site_U_iso_or_equiv 23 | _atom_site_adp_type 24 | _atom_site_occupancy 25 | Ba1 Ba 0.24857 0.18387 0.14243 0.01267 Uiso 1.00 26 | Ba2 Ba 0.72169 0.66979 0.89358 0.01267 Uiso 1.00 27 | Ag1 Ag 0.24981 0.64342 0.51921 0.01267 Uiso 1.00 28 | Ag2 Ag 0.69148 0.19496 0.51885 0.01267 Uiso 1.00 29 | Te1 Te 0.68908 0.73557 0.37089 0.01267 Uiso 1.00 30 | Te2 Te 0.25216 0.10304 0.66727 0.01267 Uiso 1.00 31 | F1 F 0.78181 0.42525 0.11282 0.01267 Uiso 1.00 32 | F2 F 0.31195 0.75261 0.01761 0.01267 Uiso 1.00 33 | F3 F 0.97011 0.20816 0.92400 0.01267 Uiso 1.00 34 | -------------------------------------------------------------------------------- /FTCP-designed compounds/Case 3/CONTCAR-gen9-sym.cif: -------------------------------------------------------------------------------- 1 | 2 | #====================================================================== 3 | # CRYSTAL DATA 4 | #---------------------------------------------------------------------- 5 | data_VESTA_phase_1 6 | 7 | _chemical_name_common 'image0 ' 8 | _cell_length_a 5.587439 9 | _cell_length_b 5.587287 10 | _cell_length_c 13.737906 11 | _cell_angle_alpha 89.329170 12 | _cell_angle_beta 90.674286 13 | _cell_angle_gamma 120.271584 14 | _cell_volume 370.365180 15 | _space_group_name_H-M_alt 'P 1' 16 | _space_group_IT_number 1 17 | 18 | loop_ 19 | _space_group_symop_operation_xyz 20 | 'x, y, z' 21 | 22 | loop_ 23 | _atom_site_label 24 | _atom_site_occupancy 25 | _atom_site_fract_x 26 | _atom_site_fract_y 27 | _atom_site_fract_z 28 | _atom_site_adp_type 29 | _atom_site_U_iso_or_equiv 30 | _atom_site_type_symbol 31 | Ba1 1.0 0.337234 0.667733 0.403551 Uiso ? Ba 32 | Ba2 1.0 0.002147 0.002779 0.246438 Uiso ? Ba 33 | Ba3 1.0 0.011125 0.993766 0.743375 Uiso ? Ba 34 | Ba4 1.0 0.690601 0.314366 0.904518 Uiso ? Ba 35 | Ba5 1.0 0.674134 0.330805 0.598205 Uiso ? Ba 36 | Ba6 1.0 0.341743 0.662588 0.103520 Uiso ? Ba 37 | B1 1.0 0.670807 0.334188 0.254953 Uiso ? B 38 | B2 1.0 0.344958 0.659821 0.751114 Uiso ? B 39 | P1 1.0 0.015183 0.992086 0.994760 Uiso ? P 40 | P2 1.0 0.008385 0.996316 0.501196 Uiso ? P 41 | O1 1.0 0.488778 0.949818 0.753844 Uiso ? O 42 | O2 1.0 0.525920 0.479124 0.249371 Uiso ? O 43 | O3 1.0 0.522990 0.045124 0.258239 Uiso ? O 44 | O4 1.0 0.054961 0.516015 0.753596 Uiso ? O 45 | O5 1.0 0.488636 0.516225 0.746353 Uiso ? O 46 | O6 1.0 0.959928 0.482086 0.258038 Uiso ? O 47 | O7 1.0 0.862463 0.140499 0.062269 Uiso ? O 48 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | Apache License 2 | Version 2.0, January 2004 3 | http://www.apache.org/licenses/ 4 | 5 | TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION 6 | 7 | 1. Definitions. 8 | 9 | "License" shall mean the terms and conditions for use, reproduction, 10 | and distribution as defined by Sections 1 through 9 of this document. 11 | 12 | "Licensor" shall mean the copyright owner or entity authorized by 13 | the copyright owner that is granting the License. 14 | 15 | "Legal Entity" shall mean the union of the acting entity and all 16 | other entities that control, are controlled by, or are under common 17 | control with that entity. For the purposes of this definition, 18 | "control" means (i) the power, direct or indirect, to cause the 19 | direction or management of such entity, whether by contract or 20 | otherwise, or (ii) ownership of fifty percent (50%) or more of the 21 | outstanding shares, or (iii) beneficial ownership of such entity. 22 | 23 | "You" (or "Your") shall mean an individual or Legal Entity 24 | exercising permissions granted by this License. 25 | 26 | "Source" form shall mean the preferred form for making modifications, 27 | including but not limited to software source code, documentation 28 | source, and configuration files. 29 | 30 | "Object" form shall mean any form resulting from mechanical 31 | transformation or translation of a Source form, including but 32 | not limited to compiled object code, generated documentation, 33 | and conversions to other media types. 34 | 35 | "Work" shall mean the work of authorship, whether in Source or 36 | Object form, made available under the License, as indicated by a 37 | copyright notice that is included in or attached to the work 38 | (an example is provided in the Appendix below). 39 | 40 | "Derivative Works" shall mean any work, whether in Source or Object 41 | form, that is based on (or derived from) the Work and for which the 42 | editorial revisions, annotations, elaborations, or other modifications 43 | represent, as a whole, an original work of authorship. For the purposes 44 | of this License, Derivative Works shall not include works that remain 45 | separable from, or merely link (or bind by name) to the interfaces of, 46 | the Work and Derivative Works thereof. 47 | 48 | "Contribution" shall mean any work of authorship, including 49 | the original version of the Work and any modifications or additions 50 | to that Work or Derivative Works thereof, that is intentionally 51 | submitted to Licensor for inclusion in the Work by the copyright owner 52 | or by an individual or Legal Entity authorized to submit on behalf of 53 | the copyright owner. For the purposes of this definition, "submitted" 54 | means any form of electronic, verbal, or written communication sent 55 | to the Licensor or its representatives, including but not limited to 56 | communication on electronic mailing lists, source code control systems, 57 | and issue tracking systems that are managed by, or on behalf of, the 58 | Licensor for the purpose of discussing and improving the Work, but 59 | excluding communication that is conspicuously marked or otherwise 60 | designated in writing by the copyright owner as "Not a Contribution." 61 | 62 | "Contributor" shall mean Licensor and any individual or Legal Entity 63 | on behalf of whom a Contribution has been received by Licensor and 64 | subsequently incorporated within the Work. 65 | 66 | 2. Grant of Copyright License. Subject to the terms and conditions of 67 | this License, each Contributor hereby grants to You a perpetual, 68 | worldwide, non-exclusive, no-charge, royalty-free, irrevocable 69 | copyright license to reproduce, prepare Derivative Works of, 70 | publicly display, publicly perform, sublicense, and distribute the 71 | Work and such Derivative Works in Source or Object form. 72 | 73 | 3. Grant of Patent License. Subject to the terms and conditions of 74 | this License, each Contributor hereby grants to You a perpetual, 75 | worldwide, non-exclusive, no-charge, royalty-free, irrevocable 76 | (except as stated in this section) patent license to make, have made, 77 | use, offer to sell, sell, import, and otherwise transfer the Work, 78 | where such license applies only to those patent claims licensable 79 | by such Contributor that are necessarily infringed by their 80 | Contribution(s) alone or by combination of their Contribution(s) 81 | with the Work to which such Contribution(s) was submitted. If You 82 | institute patent litigation against any entity (including a 83 | cross-claim or counterclaim in a lawsuit) alleging that the Work 84 | or a Contribution incorporated within the Work constitutes direct 85 | or contributory patent infringement, then any patent licenses 86 | granted to You under this License for that Work shall terminate 87 | as of the date such litigation is filed. 88 | 89 | 4. Redistribution. You may reproduce and distribute copies of the 90 | Work or Derivative Works thereof in any medium, with or without 91 | modifications, and in Source or Object form, provided that You 92 | meet the following conditions: 93 | 94 | (a) You must give any other recipients of the Work or 95 | Derivative Works a copy of this License; and 96 | 97 | (b) You must cause any modified files to carry prominent notices 98 | stating that You changed the files; and 99 | 100 | (c) You must retain, in the Source form of any Derivative Works 101 | that You distribute, all copyright, patent, trademark, and 102 | attribution notices from the Source form of the Work, 103 | excluding those notices that do not pertain to any part of 104 | the Derivative Works; and 105 | 106 | (d) If the Work includes a "NOTICE" text file as part of its 107 | distribution, then any Derivative Works that You distribute must 108 | include a readable copy of the attribution notices contained 109 | within such NOTICE file, excluding those notices that do not 110 | pertain to any part of the Derivative Works, in at least one 111 | of the following places: within a NOTICE text file distributed 112 | as part of the Derivative Works; within the Source form or 113 | documentation, if provided along with the Derivative Works; or, 114 | within a display generated by the Derivative Works, if and 115 | wherever such third-party notices normally appear. The contents 116 | of the NOTICE file are for informational purposes only and 117 | do not modify the License. You may add Your own attribution 118 | notices within Derivative Works that You distribute, alongside 119 | or as an addendum to the NOTICE text from the Work, provided 120 | that such additional attribution notices cannot be construed 121 | as modifying the License. 122 | 123 | You may add Your own copyright statement to Your modifications and 124 | may provide additional or different license terms and conditions 125 | for use, reproduction, or distribution of Your modifications, or 126 | for any such Derivative Works as a whole, provided Your use, 127 | reproduction, and distribution of the Work otherwise complies with 128 | the conditions stated in this License. 129 | 130 | 5. Submission of Contributions. Unless You explicitly state otherwise, 131 | any Contribution intentionally submitted for inclusion in the Work 132 | by You to the Licensor shall be under the terms and conditions of 133 | this License, without any additional terms or conditions. 134 | Notwithstanding the above, nothing herein shall supersede or modify 135 | the terms of any separate license agreement you may have executed 136 | with Licensor regarding such Contributions. 137 | 138 | 6. Trademarks. This License does not grant permission to use the trade 139 | names, trademarks, service marks, or product names of the Licensor, 140 | except as required for reasonable and customary use in describing the 141 | origin of the Work and reproducing the content of the NOTICE file. 142 | 143 | 7. Disclaimer of Warranty. Unless required by applicable law or 144 | agreed to in writing, Licensor provides the Work (and each 145 | Contributor provides its Contributions) on an "AS IS" BASIS, 146 | WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or 147 | implied, including, without limitation, any warranties or conditions 148 | of TITLE, NON-INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A 149 | PARTICULAR PURPOSE. You are solely responsible for determining the 150 | appropriateness of using or redistributing the Work and assume any 151 | risks associated with Your exercise of permissions under this License. 152 | 153 | 8. Limitation of Liability. In no event and under no legal theory, 154 | whether in tort (including negligence), contract, or otherwise, 155 | unless required by applicable law (such as deliberate and grossly 156 | negligent acts) or agreed to in writing, shall any Contributor be 157 | liable to You for damages, including any direct, indirect, special, 158 | incidental, or consequential damages of any character arising as a 159 | result of this License or out of the use or inability to use the 160 | Work (including but not limited to damages for loss of goodwill, 161 | work stoppage, computer failure or malfunction, or any and all 162 | other commercial damages or losses), even if such Contributor 163 | has been advised of the possibility of such damages. 164 | 165 | 9. Accepting Warranty or Additional Liability. While redistributing 166 | the Work or Derivative Works thereof, You may choose to offer, 167 | and charge a fee for, acceptance of support, warranty, indemnity, 168 | or other liability obligations and/or rights consistent with this 169 | License. However, in accepting such obligations, You may act only 170 | on Your own behalf and on Your sole responsibility, not on behalf 171 | of any other Contributor, and only if You agree to indemnify, 172 | defend, and hold each Contributor harmless for any liability 173 | incurred by, or claims asserted against, such Contributor by reason 174 | of your accepting any such warranty or additional liability. 175 | 176 | END OF TERMS AND CONDITIONS 177 | 178 | APPENDIX: How to apply the Apache License to your work. 179 | 180 | To apply the Apache License to your work, attach the following 181 | boilerplate notice, with the fields enclosed by brackets "[]" 182 | replaced with your own identifying information. (Don't include 183 | the brackets!) The text should be enclosed in the appropriate 184 | comment syntax for the file format. We also recommend that a 185 | file or class name and description of purpose be included on the 186 | same "printed page" as the copyright notice for easier 187 | identification within third-party archives. 188 | 189 | Copyright [yyyy] [name of copyright owner] 190 | 191 | Licensed under the Apache License, Version 2.0 (the "License"); 192 | you may not use this file except in compliance with the License. 193 | You may obtain a copy of the License at 194 | 195 | http://www.apache.org/licenses/LICENSE-2.0 196 | 197 | Unless required by applicable law or agreed to in writing, software 198 | distributed under the License is distributed on an "AS IS" BASIS, 199 | WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 200 | See the License for the specific language governing permissions and 201 | limitations under the License. 202 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Fourier-Transformed Crystal Properties (FTCP) 2 | 3 | This software package implements Fourier-Transformed Crystal Properties (`FTCP`) that is an invertible crystallographic representation, and its associative variational autoencoder (VAE) to inversely design new crystals based on material properties, spanning various chemical compositions and crystal structures (achieving **_general_** inverse design). 4 | 5 | The package provides functions in three major aspects: 6 | - **FTCP Representation**: Represent crystals using FTCP representation (in `data.py`) 7 | - **VAE Model with Property-Structured Latent Space**: Encode represented crystals into a property-structured latent space using VAE, with a target-learning branch to achieve "property-structure" (in `model.py`) 8 | - **Sampling (Inverse Design)**: Sample the material-semantic latent space according to design target(s) for new crystals (in `sampling.py`) 9 | 10 | The following paper describes the details of the FTCP representation and framework: 11 | _**An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties**_ at [Matter](https://www.cell.com/matter/pdf/S2590-2385(21)00625-1.pdf) and [arXv](https://arxiv.org/pdf/2005.07609.pdf) 12 | 13 | # Table of Contents 14 | - [Fourier-Transformed Crystal Properties (FTCP)](#fourier-transformed-crystal-properties-ftcp) 15 | - [How to Cite](#how-to-cite) 16 | - [Installation](#installation) 17 | - [Installation in Google Colab](#installation-in-google-colab) 18 | - [Usage](#usage) 19 | - [Reproduce Publication Figures](#reproduce-publication-figures) 20 | - [Authors](#authors) 21 | 22 | # How to Cite 23 | 24 | Please cite the following work if you want to use FTCP. 25 | ``` 26 | @article{REN2021, 27 | title = {An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties}, 28 | author = {Ren, Zekun and Tian, Siyu Isaac Parker and Noh, Juhwan and Oviedo, Felipe and Xing, Guangzong and Li, Jiali and Liang, Qiaohao and Zhu, Ruiming and Aberle, Armin G. and Sun, Shijing and Wang, Xiaonan and Liu, Yi and Li, Qianxiao and Jayavelu, Senthilnath and Hippalgaonkar, Kedar and Jung, Yousung and Buonassisi, Tonio}, 29 | journal = {Matter}, 30 | year = {2021}, 31 | issn = {2590-2385}, 32 | doi = {https://doi.org/10.1016/j.matt.2021.11.032}, 33 | url = {https://www.cell.com/matter/fulltext/S2590-2385(21)00625-1}, 34 | } 35 | ``` 36 | 37 | # Installation 38 | 39 | To install, clone the repository, navigate to the folder, and use 40 | `pip install -r requirement.txt` 41 | 42 | ## Installation in Google Colab 43 | 44 | Run the following code at the very beginning to install relevant packages. No need to run `!pip install -r requirement.txt` as some packages in the requirement.txt are native in Google Colab, and reinstalling may incur version conflicts. 45 | ```python 46 | %tensorflow_version 1.x 47 | !pip install pymatgen==2019.12.22 48 | !pip install matminer==0.6.2 49 | !pip install ase 50 | ``` 51 | 52 | # Usage 53 | 54 | Run `main.py` for ground-state properties, and run `main_semi.py` for thermoelectric power factor design. The two main scripts go through a typical FTCP inverse design pipeline, where (1) crystals are represented using FTCP representation, (2) a property-structured latent space is obtained by training the VAE + target-learning branch model, and (3) new crystals are designed by sampling the latent space with decoding, and postprocessing. 55 | 56 | The package contains the following module and scripts: 57 | 58 | | Module | Description | 59 | | ------------- | ------------------------------ | 60 | | `main.py` | Whole inverse design pipeline (Design `Case 2` in paper)| 61 | | `main_semi.py` | Semi-supervised-learning inverse design pipeline for thermoelectric power factor (excited-state property) designs (Design `Case 3` in paper)| 62 | | `data.py` | Data-related functions, including data retrieval from [Materials Project](https://materialsproject.org/), and FTCP representation| 63 | | `model.py` | Model-related functions, including setting up the VAE + target-learning branch model| 64 | | `sampling.py` | Sampling-related functions, including getting the chemical formulas, checking for compositional uniqueness, and outputting CIFs of designed crystals| 65 | | `utils.py` | Script for auxiliary functions| 66 | | `requirements.txt`| required packages| 67 | 68 | # Reproduce Publication Figures 69 | 70 | Run `.py` files for respective figures in [publication figures](https://github.com/PV-Lab/FTCP/tree/master/publication%20figures). 71 | 72 | # Authors 73 | 74 | The code was primarily written by Zekun Ren and Siyu Isaac Parker Tian, under supervision of Prof. Tonio Buonassisi. 75 | -------------------------------------------------------------------------------- /data.py: -------------------------------------------------------------------------------- 1 | import joblib, json 2 | import numpy as np 3 | import pandas as pd 4 | from functools import partial 5 | from tqdm import tqdm 6 | # Prevent tqdm from printing multiline progress bars 7 | tqdm = partial(tqdm, position=0, leave=True) 8 | 9 | from sklearn.preprocessing import OneHotEncoder 10 | 11 | from pymatgen import Structure 12 | from matminer.data_retrieval.retrieve_MP import MPDataRetrieval 13 | 14 | def data_query(mp_api_key, max_elms=3, min_elms=3, max_sites=20, include_te=False): 15 | """ 16 | The function queries data from Materials Project. 17 | 18 | Parameters 19 | ---------- 20 | mp_api_key : str 21 | The API key for Mateirals Project. 22 | max_elms : int, optional 23 | Maximum number of components/elements for crystals to be queried. 24 | The default is 3. 25 | min_elms : int, optional 26 | Minimum number of components/elements for crystals to be queried. 27 | The default is 3. 28 | max_sites : int, optional 29 | Maximum number of components/elements for crystals to be queried. 30 | The default is 20. 31 | include_te : bool, optional 32 | DESCRIPTION. The default is False. 33 | 34 | Returns 35 | ------- 36 | dataframe : pandas dataframe 37 | Dataframe returned by MPDataRetrieval. 38 | 39 | """ 40 | mpdr = MPDataRetrieval(mp_api_key) 41 | # Specify query criteria in MongoDB style 42 | query_criteria = { 43 | 'e_above_hull':{'$lte': 0.08}, # eV/atom 44 | 'nelements': {'$gte': min_elms, '$lte': max_elms}, 45 | 'nsites':{'$lte': max_sites}, 46 | } 47 | # Specify properties to be queried, properties avaible are at https://github.com/materialsproject/mapidoc/tree/master/materials 48 | query_properties = [ 49 | 'material_id', 50 | 'formation_energy_per_atom', 51 | 'band_gap', 52 | 'pretty_formula', 53 | 'e_above_hull', 54 | 'elements', 55 | 'cif', 56 | 'spacegroup.number' 57 | ] 58 | # Obtain queried dataframe containing CIFs and groud-state property labels 59 | dataframe = mpdr.get_dataframe( 60 | criteria = query_criteria, 61 | properties = query_properties, 62 | ) 63 | dataframe['ind'] = np.arange(len(dataframe)) 64 | 65 | if include_te: 66 | dataframe['ind'] = np.arange(0, len(dataframe)) 67 | # Read thermoelectric properties from https://datadryad.org/stash/dataset/doi:10.5061/dryad.gn001 68 | te = pd.read_csv('data/thermoelectric_prop.csv', index_col=0) 69 | te = te.dropna() 70 | # Get compound index that has both ground-state and thermoelectric properties 71 | ind = dataframe.index.intersection(te.index) 72 | # Concatenate thermoelectric properties to corresponding compounds 73 | dataframe = pd.concat([dataframe, te.loc[ind,:]], axis=1) 74 | dataframe['Seebeck'] = dataframe['Seebeck'].apply(np.abs) 75 | 76 | return dataframe 77 | 78 | def FTCP_represent(dataframe, max_elms=3, max_sites=20, return_Nsites=False): 79 | ''' 80 | This function represents crystals in the dataframe to their FTCP representations. 81 | 82 | Parameters 83 | ---------- 84 | dataframe : pandas dataframe 85 | Dataframe containing cyrstals to be converted; 86 | CIFs need to be included under column 'cif'. 87 | max_elms : int, optional 88 | Maximum number of components/elements for crystals in the dataframe. 89 | The default is 3. 90 | max_sites : int, optional 91 | Maximum number of sites for crystals in the dataframe. 92 | The default is 20. 93 | return_Nsites : bool, optional 94 | Whether to return number of sites to be used in the error calculation 95 | of reconstructed site coordinate matrix 96 | 97 | Returns 98 | ------- 99 | FTCP : numpy ndarray 100 | FTCP representation as numpy array for crystals in the dataframe. 101 | 102 | ''' 103 | 104 | # Suppress warnings 105 | import warnings 106 | warnings.filterwarnings("ignore") 107 | 108 | # Read string of elements considered in the study 109 | elm_str = joblib.load('data/element.pkl') 110 | # Build one-hot vectors for the elements 111 | elm_onehot = np.arange(1, len(elm_str)+1)[:,np.newaxis] 112 | elm_onehot = OneHotEncoder().fit_transform(elm_onehot).toarray() 113 | 114 | # Read elemental properties from atom_init.json from CGCNN (https://github.com/txie-93/cgcnn) 115 | with open('data/atom_init.json') as f: 116 | elm_prop = json.load(f) 117 | elm_prop = {int(key): value for key, value in elm_prop.items()} 118 | 119 | # Initialize FTCP array 120 | FTCP = [] 121 | if return_Nsites: 122 | Nsites = [] 123 | # Represent dataframe 124 | op = tqdm(dataframe.index) 125 | for idx in op: 126 | op.set_description('representing data as FTCP ...') 127 | 128 | crystal = Structure.from_str(dataframe['cif'][idx],fmt="cif") 129 | 130 | # Obtain element matrix 131 | elm, elm_idx = np.unique(crystal.atomic_numbers, return_index=True) 132 | # Sort elm to the order of sites in the CIF 133 | site_elm = np.array(crystal.atomic_numbers) 134 | elm = site_elm[np.sort(elm_idx)] 135 | # Zero pad element matrix to have at least 3 columns 136 | ELM = np.zeros((len(elm_onehot), max(max_elms, 3),)) 137 | ELM[:, :len(elm)] = elm_onehot[elm-1,:].T 138 | 139 | # Obtain lattice matrix 140 | latt = crystal.lattice 141 | LATT = np.array((latt.abc, latt.angles)) 142 | LATT = np.pad(LATT, ((0, 0), (0, max(max_elms, 3)-LATT.shape[1])), constant_values=0) 143 | 144 | # Obtain site coordinate matrix 145 | SITE_COOR = np.array([site.frac_coords for site in crystal]) 146 | # Pad site coordinate matrix up to max_sites rows and max_elms columns 147 | SITE_COOR = np.pad(SITE_COOR, ((0, max_sites-SITE_COOR.shape[0]), 148 | (0, max(max_elms, 3)-SITE_COOR.shape[1])), constant_values=0) 149 | 150 | # Obtain site occupancy matrix 151 | elm_inverse = np.zeros(len(crystal), dtype=int) # Get the indices of elm that can be used to reconstruct site_elm 152 | for count, e in enumerate(elm): 153 | elm_inverse[np.argwhere(site_elm == e)] = count 154 | SITE_OCCU = OneHotEncoder().fit_transform(elm_inverse[:,np.newaxis]).toarray() 155 | # Zero pad site occupancy matrix to have at least 3 columns, and max_elms rows 156 | SITE_OCCU = np.pad(SITE_OCCU, ((0, max_sites-SITE_OCCU.shape[0]), 157 | (0, max(max_elms, 3)-SITE_OCCU.shape[1])), constant_values=0) 158 | 159 | # Obtain elemental property matrix 160 | ELM_PROP = np.zeros((len(elm_prop[1]), max(max_elms, 3),)) 161 | ELM_PROP[:, :len(elm)] = np.array([elm_prop[e] for e in elm]).T 162 | 163 | # Obtain real-space features; note the zero padding is to cater for the distance of k point in the reciprocal space 164 | REAL = np.concatenate((ELM, LATT, SITE_COOR, SITE_OCCU, np.zeros((1, max(max_elms, 3))), ELM_PROP), axis=0) 165 | 166 | # Obtain FTCP matrix 167 | recip_latt = latt.reciprocal_lattice_crystallographic 168 | # First use a smaller radius, if not enough k points, then proceed with a larger radius 169 | hkl, g_hkl, ind, _ = recip_latt.get_points_in_sphere([[0, 0, 0]], [0, 0, 0], 1.297, zip_results=False) 170 | if len(hkl) < 60: 171 | hkl, g_hkl, ind, _ = recip_latt.get_points_in_sphere([[0, 0, 0]], [0, 0, 0], 1.4, zip_results=False) 172 | # Drop (000) 173 | not_zero = g_hkl!=0 174 | hkl = hkl[not_zero,:] 175 | g_hkl = g_hkl[not_zero] 176 | # Convert miller indices to be type int 177 | hkl = hkl.astype('int16') 178 | # Sort hkl 179 | hkl_sum = np.sum(np.abs(hkl),axis=1) 180 | h = -hkl[:,0] 181 | k = -hkl[:,1] 182 | l = -hkl[:,2] 183 | hkl_idx = np.lexsort((l,k,h,hkl_sum)) 184 | # Take the closest 59 k points (to origin) 185 | hkl_idx = hkl_idx[:59] 186 | hkl = hkl[hkl_idx,:] 187 | g_hkl = g_hkl[hkl_idx] 188 | # Vectorized computation of (k dot r) for all hkls and fractional coordinates 189 | k_dot_r = np.einsum('ij,kj->ik', hkl, SITE_COOR[:, :3]) # num_hkl x num_sites 190 | # Obtain FTCP matrix 191 | F_hkl = np.matmul(np.pad(ELM_PROP[:,elm_inverse], ((0, 0), 192 | (0, max_sites-len(elm_inverse))), constant_values=0), 193 | np.pi*k_dot_r.T) 194 | 195 | # Obtain reciprocal-space features 196 | RECIP = np.zeros((REAL.shape[0], 59,)) 197 | # Prepend distances of k points to the FTCP matrix in the reciprocal-space features 198 | RECIP[-ELM_PROP.shape[0]-1, :] = g_hkl 199 | RECIP[-ELM_PROP.shape[0]:, :] = F_hkl 200 | 201 | # Obtain FTCP representation, and add to FTCP array 202 | FTCP.append(np.concatenate([REAL, RECIP], axis=1)) 203 | 204 | if return_Nsites: 205 | Nsites.append(len(crystal)) 206 | FTCP = np.stack(FTCP) 207 | 208 | if not return_Nsites: 209 | return FTCP 210 | else: 211 | return FTCP, np.array(Nsites) -------------------------------------------------------------------------------- /data/element.pkl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/FTCP/a8ac7b0214bfabc0ed6204fdc53915b5f02b705f/data/element.pkl -------------------------------------------------------------------------------- /environment.yml: -------------------------------------------------------------------------------- 1 | name: ftcp_env 2 | channels: 3 | - defaults 4 | dependencies: 5 | - certifi=2021.5.30=py36haa95532_0 6 | - python=3.6.13=h3758d61_0 7 | - sqlite=3.41.2=h2bbff1b_0 8 | - vc=14.2=h21ff451_1 9 | - vs2015_runtime=14.27.29016=h5e58377_2 10 | - wheel=0.37.1=pyhd3eb1b0_0 11 | - wincertstore=0.2=py36h7fe50ca_0 12 | - pip: 13 | - absl-py==1.4.0 14 | - ase==3.22.1 15 | - astor==0.8.1 16 | - charset-normalizer==2.0.12 17 | - colorama==0.4.5 18 | - cycler==0.11.0 19 | - dataclasses==0.8 20 | - decorator==4.4.2 21 | - future==0.18.3 22 | - gast==0.2.2 23 | - google-pasta==0.2.0 24 | - grpcio==1.48.2 25 | - h5py==2.10.0 26 | - idna==3.4 27 | - importlib-metadata==4.8.3 28 | - importlib-resources==5.4.0 29 | - joblib==1.0.1 30 | - keras==2.3.1 31 | - keras-applications==1.0.8 32 | - keras-preprocessing==1.1.2 33 | - kiwisolver==1.3.1 34 | - markdown==3.3.7 35 | - matminer==0.6.2 36 | - matplotlib==3.3.4 37 | - monty==2023.9.25 38 | - mpmath==1.3.0 39 | - networkx==2.5.1 40 | - numpy==1.18.5 41 | - opt-einsum==3.3.0 42 | - packaging==21.3 43 | - palettable==3.3.2 44 | - pandas==1.1.5 45 | - pillow==8.4.0 46 | - pint==0.17 47 | - pip==21.3.1 48 | - plotly==5.17.0 49 | - protobuf==3.19.6 50 | - pydispatcher==2.0.7 51 | - pymatgen==2019.12.22 52 | - pymongo==4.1.1 53 | - pyparsing==3.1.1 54 | - python-dateutil==2.8.2 55 | - pytz==2023.3.post1 56 | - pyyaml==6.0.1 57 | - requests==2.27.1 58 | - ruamel-yaml==0.17.35 59 | - ruamel-yaml-clib==0.2.8 60 | - scikit-learn==0.24.2 61 | - scipy==1.5.4 62 | - seaborn==0.11.2 63 | - setuptools==59.6.0 64 | - six==1.16.0 65 | - spglib==2.0.2 66 | - sympy==1.9 67 | - tabulate==0.8.10 68 | - tenacity==8.2.2 69 | - tensorboard==1.15.0 70 | - tensorflow==1.15.5 71 | - tensorflow-estimator==1.15.1 72 | - termcolor==1.1.0 73 | - threadpoolctl==3.1.0 74 | - tqdm==4.64.1 75 | - typing-extensions==4.1.1 76 | - urllib3==1.26.17 77 | - werkzeug==2.0.3 78 | - wrapt==1.15.0 79 | - zipp==3.6.0 80 | prefix: C:\Users\danny\anaconda3\envs\ftcp_env 81 | -------------------------------------------------------------------------------- /main.py: -------------------------------------------------------------------------------- 1 | from data import * 2 | from model import * 3 | from utils import * 4 | from sampling import * 5 | 6 | import joblib 7 | import numpy as np 8 | import matplotlib.pyplot as plt 9 | 10 | from keras import optimizers 11 | from keras.callbacks import ReduceLROnPlateau, LearningRateScheduler 12 | from sklearn import metrics 13 | from sklearn.model_selection import train_test_split 14 | from sklearn.preprocessing import MinMaxScaler 15 | 16 | # Query ternary and quaternary compounds with number of sites <= 40 17 | max_elms = 4 18 | min_elms = 3 19 | max_sites = 40 20 | # Use your own API key to query Materials Project (https://materialsproject.org/open) 21 | mp_api_key = 'YourAPIKey' 22 | dataframe = data_query(mp_api_key, max_elms, min_elms, max_sites) 23 | 24 | # Obtain FTCP representation 25 | FTCP_representation, Nsites = FTCP_represent(dataframe, max_elms, max_sites, return_Nsites=True) 26 | # Preprocess FTCP representation to obtain input X 27 | FTCP_representation = pad(FTCP_representation, 2) 28 | X, scaler_X = minmax(FTCP_representation) 29 | 30 | # Get Y from queried dataframe 31 | prop = ['formation_energy_per_atom', 'band_gap',] 32 | Y = dataframe[prop].values 33 | scaler_y = MinMaxScaler() 34 | Y = scaler_y.fit_transform(Y) 35 | 36 | 37 | # Get training, and test data; feel free to have a validation set if you need to tune the hyperparameter 38 | ind_train, ind_test = train_test_split(np.arange(len(Y)), test_size=0.2, random_state=21) 39 | X_train, X_test = X[ind_train], X[ind_test] 40 | y_train, y_test = Y[ind_train], Y[ind_test] 41 | 42 | # Get model 43 | VAE, encoder, decoder, regression, vae_loss = FTCP(X_train, y_train, coeffs=(2, 10,)) 44 | # Train model 45 | reduce_lr = ReduceLROnPlateau(monitor='loss', factor=0.3, patience=4, min_lr=1e-6) 46 | def scheduler(epoch, lr): 47 | if epoch == 50: 48 | lr = 1e-4 49 | elif epoch == 100: 50 | lr = 5e-5 51 | return lr 52 | schedule_lr = LearningRateScheduler(scheduler) 53 | 54 | VAE.compile(optimizer=optimizers.rmsprop(lr=5e-4), loss=vae_loss) 55 | VAE.fit([X_train, y_train], 56 | X_train, 57 | shuffle=True, 58 | batch_size=256, 59 | epochs=200, 60 | callbacks=[reduce_lr, schedule_lr], 61 | ) 62 | 63 | #%% Visualize latent space with two arbitrary dimensions 64 | train_latent = encoder.predict(X_train, verbose=1) 65 | y_train_, y_test_ = scaler_y.inverse_transform(y_train), scaler_y.inverse_transform(y_test) 66 | 67 | font_size = 26 68 | plt.rcParams['axes.labelsize'] = font_size 69 | plt.rcParams['xtick.labelsize'] = font_size-2 70 | plt.rcParams['ytick.labelsize'] = font_size-2 71 | 72 | fig, ax = plt.subplots(1, 2, figsize=(18, 7.3)) 73 | s0 = ax[0].scatter(train_latent[:,0], train_latent[:,1], s=7, c=np.squeeze(y_train_[:,0])) 74 | cbar = plt.colorbar(s0, ax=ax[0], ticks=list(range(-1, -8, -2))) 75 | s1 = ax[1].scatter(train_latent[:,0], train_latent[:,1], s=7, c=np.squeeze(y_train_[:,1])) 76 | plt.colorbar(s1, ax=ax[1], ticks=list(range(0, 10, 2))) 77 | fig.text(0.016, 0.92, '(A) $E_\mathrm{f}$', fontsize=font_size) 78 | fig.text(0.533, 0.92, '(B) $E_\mathrm{g}$', fontsize=font_size) 79 | 80 | plt.tight_layout() 81 | plt.subplots_adjust(wspace=0.3, top=0.85) 82 | plt.show() 83 | 84 | #%% Evalute Reconstruction, and Target-Learning Branch Error 85 | X_test_recon = VAE.predict([X_test, y_test], verbose=1) 86 | X_test_recon_ = inv_minmax(X_test_recon, scaler_X) 87 | X_test_recon_[X_test_recon_ < 0.1] = 0 88 | X_test_ = inv_minmax(X_test, scaler_X) 89 | 90 | # Mean absolute percentage error 91 | def MAPE(y_true, y_pred): 92 | # Add a small value to avoid division of zero 93 | y_true, y_pred = np.array(y_true+1e-12), np.array(y_pred+1e-12) 94 | return np.mean(np.abs((y_true - y_pred) / y_true)) * 100 95 | 96 | # Mean absolute error 97 | def MAE(y_true, y_pred): 98 | return np.mean(np.abs(y_true - y_pred), axis=0) 99 | 100 | # Mean absolute error for reconstructed site coordinate matrix 101 | def MAE_site_coor(SITE_COOR, SITE_COOR_recon, Nsites): 102 | site = [] 103 | site_recon = [] 104 | # Only consider valid sites, namely to exclude zero padded (null) sites 105 | for i in range(len(SITE_COOR)): 106 | site.append(SITE_COOR[i, :Nsites[i], :]) 107 | site_recon.append(SITE_COOR_recon[i, :Nsites[i], :]) 108 | site = np.vstack(site) 109 | site_recon = np.vstack(site_recon) 110 | return np.mean(np.ravel(np.abs(site - site_recon))) 111 | 112 | # Read string of elements considered in the study (to get dimension for element matrix) 113 | elm_str = joblib.load('data/element.pkl') 114 | # Get lattice constants, abc 115 | abc = X_test_[:, len(elm_str), :3] 116 | abc_recon = X_test_recon_[:, len(elm_str), :3] 117 | print('abc (MAPE): ', MAPE(abc,abc_recon)) 118 | 119 | # Get lattice angles, alpha, beta, and gamma 120 | ang = X_test_[:, len(elm_str)+1, :3] 121 | ang_recon = X_test_recon_[:, len(elm_str)+1, :3] 122 | print('angles (MAPE): ', MAPE(ang, ang_recon)) 123 | 124 | # Get site coordinates 125 | coor = X_test_[:, len(elm_str)+2:len(elm_str)+2+max_sites, :3] 126 | coor_recon = X_test_recon_[:, len(elm_str)+2:len(elm_str)+2+max_sites, :3] 127 | print('coordinates (MAE): ', MAE_site_coor(coor, coor_recon, Nsites[ind_test])) 128 | 129 | # Get accuracy of reconstructed elements 130 | elm_accu = [] 131 | for i in range(max_elms): 132 | elm = np.argmax(X_test_[:, :len(elm_str), i], axis=1) 133 | elm_recon = np.argmax(X_test_recon_[:, :len(elm_str), i], axis=1) 134 | elm_accu.append(metrics.accuracy_score(elm, elm_recon)) 135 | print(f'Accuracy for {len(elm_str)} elements are respectively: {elm_accu}') 136 | 137 | # Get target-learning branch regression error 138 | y_test_hat = regression.predict(X_test, verbose=1) 139 | y_test_hat_ = scaler_y.inverse_transform(y_test_hat) 140 | print(f'The regression MAE for {prop} are respectively', MAE(y_test_, y_test_hat_)) 141 | 142 | #%% Sampling the latent space and perform inverse design 143 | 144 | # Specify design targets, Eg = 1.5 eV, Ef < -1.5 eV/atom 145 | target_Ef, target_Eg = -1.5, 1.5 146 | # Set number of compounds to purturb locally about 147 | Nsamples = 10 148 | # Obtain points that are closest to the design target in the training set 149 | ind_constraint = np.squeeze(np.argwhere(y_train_[:, 0] < target_Ef)) 150 | ind_temp = np.argsort(np.abs(y_train_[ind_constraint, 1] - target_Eg)) 151 | ind_sample = ind_constraint[ind_temp][:Nsamples] 152 | # Set number of purturbing instances around each compound 153 | Nperturb = 3 154 | # Set local purturbation (Lp) scale 155 | Lp_scale = 0.6 156 | 157 | # Sample (Lp) 158 | samples = train_latent[ind_sample, :] 159 | samples = np.tile(samples, (Nperturb, 1)) 160 | gaussian_noise = np.random.normal(0, 1, samples.shape) 161 | samples = samples + gaussian_noise * Lp_scale 162 | ftcp_designs = decoder.predict(samples, verbose=1) 163 | ftcp_designs = inv_minmax(ftcp_designs, scaler_X) 164 | 165 | # Get chemical info for designed crystals and output CIFs 166 | pred_formula, pred_abc, pred_ang, pred_latt, pred_site_coor, ind_unique = get_info(ftcp_designs, 167 | max_elms, 168 | max_sites, 169 | elm_str=joblib.load('data/element.pkl'), 170 | to_CIF=True, 171 | check_uniqueness=True, 172 | mp_api_key=mp_api_key, 173 | ) -------------------------------------------------------------------------------- /main_semi.py: -------------------------------------------------------------------------------- 1 | from data import * 2 | from model import * 3 | from utils import * 4 | from sampling import * 5 | 6 | import joblib 7 | import numpy as np 8 | import matplotlib.pyplot as plt 9 | 10 | from keras import optimizers 11 | from keras.callbacks import ReduceLROnPlateau, LearningRateScheduler 12 | from sklearn import metrics 13 | from sklearn.model_selection import train_test_split 14 | from sklearn.preprocessing import MinMaxScaler 15 | 16 | # Query ternary and quaternary compounds with number of sites <= 40 17 | max_elms = 4 18 | min_elms = 3 19 | max_sites = 40 20 | # Use your own API key to query Materials Project (https://materialsproject.org/open) 21 | mp_api_key = 'YourAPIKey' 22 | dataframe = data_query(mp_api_key, max_elms, min_elms, max_sites, include_te=True) 23 | 24 | # Obtain FTCP representation 25 | FTCP_representation, Nsites = FTCP_represent(dataframe, max_elms, max_sites, return_Nsites=True) 26 | # Preprocess FTCP representation to obtain input X 27 | FTCP_representation = pad(FTCP_representation, 2) 28 | X, scaler_X = minmax(FTCP_representation) 29 | 30 | # Get Y from queried dataframe 31 | prop = ['formation_energy_per_atom', 'band_gap', 'Powerfactor', 'ind'] 32 | 33 | prop_dim = 2 34 | semi_prop_dim = 1 35 | 36 | Y = dataframe[prop].values 37 | scaler_y = MinMaxScaler() 38 | scaler_y_semi = MinMaxScaler() 39 | Y[:, :prop_dim] = scaler_y.fit_transform(Y[:, :prop_dim]) 40 | Y[:, prop_dim:prop_dim+semi_prop_dim] = scaler_y_semi.fit_transform(Y[:, prop_dim:prop_dim+semi_prop_dim]) 41 | 42 | # Get training, and test data; feel free to have a validation set if you need to tune the hyperparameter 43 | ind_train, ind_test = train_test_split(np.arange(len(Y)), test_size=0.2, random_state=21) 44 | X_train, X_test = X[ind_train], X[ind_test] 45 | y_train, y_test = Y[ind_train], Y[ind_test] 46 | 47 | # Get model 48 | VAE, encoder, decoder, regression, vae_loss = FTCP(X_train, 49 | y_train, 50 | coeffs=(3, 20, 5,), 51 | semi=True, 52 | label_ind=dataframe.dropna()['ind'].values, 53 | prop_dim=(prop_dim, semi_prop_dim), 54 | ) 55 | # Train model 56 | reduce_lr = ReduceLROnPlateau(monitor='loss', factor=0.3, patience=4, min_lr=1e-6) 57 | def scheduler(epoch, lr): 58 | if epoch == 50: 59 | lr = 2e-4 60 | elif epoch == 100: 61 | lr = 5e-5 62 | return lr 63 | schedule_lr = LearningRateScheduler(scheduler) 64 | 65 | VAE.compile(optimizer=optimizers.rmsprop(lr=8e-4), loss=vae_loss) 66 | VAE.fit([X_train, y_train], 67 | X_train, 68 | shuffle=True, 69 | batch_size=256, 70 | epochs=200, 71 | callbacks=[reduce_lr, schedule_lr], 72 | ) 73 | 74 | #%% Visualize latent space with two arbitrary dimensions 75 | train_latent = encoder.predict(X_train, verbose=1) 76 | y_train_ = np.concatenate((scaler_y.inverse_transform(y_train[:, :prop_dim]), 77 | scaler_y_semi.inverse_transform(y_train[:, prop_dim:prop_dim+semi_prop_dim])), 78 | axis=1 79 | ) 80 | y_test_ = np.concatenate((scaler_y.inverse_transform(y_test[:, :prop_dim]), 81 | scaler_y_semi.inverse_transform(y_test[:, prop_dim:prop_dim+semi_prop_dim])), 82 | axis=1 83 | ) 84 | 85 | font_size = 26 86 | plt.rcParams['axes.labelsize'] = font_size 87 | plt.rcParams['xtick.labelsize'] = font_size-2 88 | plt.rcParams['ytick.labelsize'] = font_size-2 89 | 90 | fig, ax = plt.subplots(1, 3, figsize=(18, 5.3)) 91 | s0 = ax[0].scatter(train_latent[:,0], train_latent[:,1], s=7, c=np.squeeze(y_train_[:,0])) 92 | plt.colorbar(s0, ax=ax[0], ticks=list(range(-1, -8, -2))) 93 | s1 = ax[1].scatter(train_latent[:,0], train_latent[:,1], s=7, c=np.squeeze(y_train_[:,1])) 94 | plt.colorbar(s1, ax=ax[1], ticks=list(range(0, 10, 2))) 95 | s2 = ax[2].scatter(train_latent[:,0], train_latent[:,1], s=7, c=np.squeeze(y_train_[:,2])) 96 | plt.colorbar(s2, ax=ax[2]) 97 | fig.text(0, 0.92, '(A) $E_\mathrm{f}$', fontsize=font_size) 98 | fig.text(0.33, 0.92, '(B) $E_\mathrm{g}$', fontsize=font_size) 99 | fig.text(0.678, 0.92, '(C) Power Factor', fontsize=font_size) 100 | 101 | plt.tight_layout() 102 | plt.subplots_adjust(wspace=0.3, top=0.85) 103 | plt.show() 104 | 105 | #%% Evalute Reconstruction, and Target-Learning Branch Error 106 | X_test_recon = VAE.predict([X_test, y_test], verbose=1) 107 | X_test_recon_ = inv_minmax(X_test_recon, scaler_X) 108 | X_test_recon_[X_test_recon_ < 0.1] = 0 109 | X_test_ = inv_minmax(X_test, scaler_X) 110 | 111 | # Mean absolute percentage error 112 | def MAPE(y_true, y_pred): 113 | # Add a small value to avoid division of zero 114 | y_true, y_pred = np.array(y_true+1e-12), np.array(y_pred+1e-12) 115 | return np.mean(np.abs((y_true - y_pred) / y_true)) * 100 116 | 117 | # Mean absolute error 118 | def MAE(y_true, y_pred): 119 | return np.nanmean(np.abs(y_true - y_pred), axis=0) 120 | 121 | # Mean absolute error for reconstructed site coordinate matrix 122 | def MAE_site_coor(SITE_COOR, SITE_COOR_recon, Nsites): 123 | site = [] 124 | site_recon = [] 125 | # Only consider valid sites, namely to exclude zero padded (null) sites 126 | for i in range(len(SITE_COOR)): 127 | site.append(SITE_COOR[i, :Nsites[i], :]) 128 | site_recon.append(SITE_COOR_recon[i, :Nsites[i], :]) 129 | site = np.vstack(site) 130 | site_recon = np.vstack(site_recon) 131 | return np.mean(np.ravel(np.abs(site - site_recon))) 132 | 133 | # Read string of elements considered in the study (to get dimension for element matrix) 134 | elm_str = joblib.load('data/element.pkl') 135 | # Get lattice constants, abc 136 | abc = X_test_[:, len(elm_str), :3] 137 | abc_recon = X_test_recon_[:, len(elm_str), :3] 138 | print('abc (MAPE): ', MAPE(abc,abc_recon)) 139 | 140 | # Get lattice angles, alpha, beta, and gamma 141 | ang = X_test_[:, len(elm_str)+1, :3] 142 | ang_recon = X_test_recon_[:, len(elm_str)+1, :3] 143 | print('angles (MAPE): ', MAPE(ang, ang_recon)) 144 | 145 | # Get site coordinates 146 | coor = X_test_[:, len(elm_str)+2:len(elm_str)+2+max_sites, :3] 147 | coor_recon = X_test_recon_[:, len(elm_str)+2:len(elm_str)+2+max_sites, :3] 148 | print('coordinates (MAE): ', MAE_site_coor(coor, coor_recon, Nsites[ind_test])) 149 | 150 | # Get accuracy of reconstructed elements 151 | elm_accu = [] 152 | for i in range(max_elms): 153 | elm = np.argmax(X_test_[:, :len(elm_str), i], axis=1) 154 | elm_recon = np.argmax(X_test_recon_[:, :len(elm_str), i], axis=1) 155 | elm_accu.append(metrics.accuracy_score(elm, elm_recon)) 156 | print(f'Accuracy for {len(elm_str)} elements are respectively: {elm_accu}') 157 | 158 | # Get target-learning branch regression error 159 | y_test_hat = regression.predict(X_test, verbose=1) 160 | y_test_hat_ = scaler_y.inverse_transform(y_test_hat[0]) 161 | y_test_semi_hat_ = scaler_y_semi.inverse_transform(y_test_hat[1]) 162 | print(f'The regression MAE for {prop[:prop_dim]} are respectively', MAE(y_test_[:, :prop_dim], y_test_hat_)) 163 | print(f'The regression MAE for {prop[prop_dim:prop_dim+semi_prop_dim]} are respectively', MAE(y_test_[:, prop_dim:prop_dim+semi_prop_dim], y_test_semi_hat_)) 164 | 165 | #%% Sampling the latent space and perform inverse design 166 | 167 | # Specify design targets, 0.3 eV <= Eg <= 1.5 eV, Ef < 0 eV/atom (power factor as high as possible) 168 | target_Ef, target_Eg_min, target_Eg_max = -1.5, 0.3, 1.5 169 | # Set number of compounds to purturb locally about 170 | Nsamples = 10 171 | # Obtain points that are closest to the design target in the training set 172 | ind_constraint_1 = np.squeeze(np.argwhere(y_train_[:, 0] < target_Ef)) 173 | ind_constraint_2 = np.squeeze(np.argwhere(y_train_[:, 1] >= target_Eg_min)) 174 | ind_constraint_3 = np.squeeze(np.argwhere(y_train_[:, 1] <= target_Eg_max)) 175 | ind_constraint = np.intersect1d(np.intersect1d(ind_constraint_1, ind_constraint_2), ind_constraint_3) 176 | # Sort the latent space according to the value of predicted power factor 177 | y_train_semi_hat = regression.predict(X_train, verbose=1)[1] 178 | ind_temp = np.argsort(-y_train_semi_hat[ind_constraint, 0]) 179 | ind_sample = ind_constraint[ind_temp][:Nsamples] 180 | # Set number of purturbing instances around each compound 181 | Nperturb = 3 182 | # Set local purturbation (Lp) scale 183 | Lp_scale = 0.9 184 | 185 | # Sample (Lp) 186 | samples = train_latent[ind_sample, :] 187 | samples = np.tile(samples, (Nperturb, 1)) 188 | gaussian_noise = np.random.normal(0, 1, samples.shape) 189 | samples = samples + gaussian_noise * Lp_scale 190 | ftcp_designs = decoder.predict(samples, verbose=1) 191 | ftcp_designs = inv_minmax(ftcp_designs, scaler_X) 192 | 193 | # Get chemical info for designed crystals and output CIFs 194 | pred_formula, pred_abc, pred_ang, pred_latt, pred_site_coor, ind_unique = get_info(ftcp_designs, 195 | max_elms, 196 | max_sites, 197 | elm_str=joblib.load('data/element.pkl'), 198 | to_CIF=True, 199 | check_uniqueness=True, 200 | mp_api_key=mp_api_key, 201 | ) -------------------------------------------------------------------------------- /model.py: -------------------------------------------------------------------------------- 1 | import tensorflow as tf 2 | from keras import backend as K 3 | from keras.layers import Input, Dense, Lambda, Conv1D, Conv2DTranspose, \ 4 | LeakyReLU, Activation, Flatten, Reshape, BatchNormalization 5 | from keras import layers 6 | from keras.models import Model 7 | 8 | def FTCP(X_train, y_train, coeffs=(2, 10,), semi=False, label_ind=None, prop_dim=None): 9 | 10 | K.clear_session() 11 | 12 | if not semi: 13 | coeff_KL, coeff_prop = coeffs 14 | else: 15 | coeff_KL, coeff_prop, coeff_prop_semi = coeffs 16 | 17 | latent_dim = 256 18 | max_filters = 128 19 | filter_size = [5,3,3] 20 | strides = [2,2,1] 21 | 22 | input_dim = X_train.shape[1] 23 | channel_dim = X_train.shape[2] 24 | regression_dim = y_train.shape[1] 25 | 26 | encoder_inputs = Input(shape=(input_dim, channel_dim,)) 27 | regression_inputs = Input(shape=(regression_dim,)) 28 | 29 | if semi: 30 | assert tuple(label_ind) != None, "You must input the index for semi-supervised property to do semi-supervised learning" 31 | assert prop_dim != None, "You must input the dimensions of the properties to do semi-supervised learning" 32 | prop_dim, semi_prop_dim = prop_dim 33 | 34 | label_ind = tf.convert_to_tensor(label_ind, dtype=tf.int64) 35 | def get_idn(y): 36 | y_ind = y[:,-1] 37 | y_ind = tf.dtypes.cast(y_ind, tf.int64) 38 | com_ind = tf.sets.intersection(y_ind[None, :], label_ind[None, :]) 39 | com_ind = tf.sparse.to_dense(com_ind) 40 | com_ind = tf.squeeze(com_ind) 41 | com_ind = tf.reshape(com_ind, (tf.shape(com_ind)[0], 1)) 42 | semi_ind = tf.where(tf.equal(y_ind, com_ind))[:, -1] 43 | return semi_ind 44 | semi_ind = Lambda(get_idn)(regression_inputs) 45 | 46 | x = Conv1D(max_filters//4, filter_size[0], strides=strides[0], padding='SAME')(encoder_inputs) 47 | x = BatchNormalization()(x) 48 | x = LeakyReLU(0.2)(x) 49 | x = Conv1D(max_filters//2, filter_size[1], strides=strides[1], padding='SAME')(x) 50 | x = BatchNormalization()(x) 51 | x = LeakyReLU(0.2)(x) 52 | x = Conv1D(max_filters, filter_size[2], strides=strides[2], padding='SAME')(x) 53 | x = BatchNormalization()(x) 54 | x = LeakyReLU(0.2)(x) 55 | x = Flatten()(x) 56 | x = Dense(1024, activation='sigmoid')(x) 57 | z_mean = Dense(latent_dim,activation = 'linear')(x) 58 | z_log_var = Dense(latent_dim,activation = 'linear')(x) 59 | 60 | def sampling(args): 61 | z_mean, z_log_var = args 62 | epsilon = K.random_normal(shape=(K.shape(z_mean)[0], latent_dim), mean=0, stddev=1) 63 | return z_mean+K.exp(z_log_var/2)*epsilon 64 | 65 | # Reparameterization 66 | z = Lambda(sampling, output_shape=(latent_dim,))([z_mean, z_log_var]) 67 | encoder = Model(encoder_inputs, z, name='encoder') 68 | 69 | if not semi: 70 | x = Activation('relu')(z_mean) 71 | x = Dense(128, activation="relu")(x) 72 | x = Dense(32, activation="relu")(x) 73 | y_hat = Dense(regression_dim, activation ='sigmoid')(x) 74 | regression = Model(encoder_inputs, y_hat, name='target-learning branch') 75 | else: 76 | x = Activation('relu')(z_mean) 77 | x = Dense(128, activation="relu")(x) 78 | x = Dense(32, activation="relu")(x) 79 | y_hat = Dense(prop_dim, activation ='sigmoid')(x) 80 | 81 | x = Activation('relu')(z_mean) 82 | x = Dense(128, activation="relu")(x) 83 | x = Dense(32, activation="relu")(x) 84 | y_semi_hat = Dense(semi_prop_dim, activation ='sigmoid')(x) 85 | regression = Model(encoder_inputs, [y_hat, y_semi_hat], name='target-learning branch') 86 | 87 | y_semi = Lambda(lambda x: tf.gather(x, semi_ind, axis=0))(regression_inputs) 88 | y_semi_hat = Lambda(lambda x: tf.gather(x, semi_ind, axis=0))(y_semi_hat) 89 | 90 | latent_inputs = Input(shape=(latent_dim,)) 91 | map_size = K.int_shape(encoder.layers[-6].output)[1] 92 | x = Dense(max_filters*map_size, activation='relu')(latent_inputs) 93 | x = Reshape((map_size, 1, max_filters))(x) 94 | x = BatchNormalization()(x) 95 | x = Conv2DTranspose(max_filters//2, (filter_size[2], 1), strides=(strides[2], 1), 96 | padding='SAME')(x) 97 | x = BatchNormalization()(x) 98 | x = Activation('relu')(x) 99 | x = Conv2DTranspose(max_filters//4, (filter_size[1], 1), strides=(strides[1], 1), 100 | padding='SAME')(x) 101 | x = BatchNormalization()(x) 102 | x = Activation('relu')(x) 103 | x = Conv2DTranspose(channel_dim, (filter_size[0],1), strides=(strides[0],1), 104 | padding='SAME')(x) 105 | x = Activation('sigmoid')(x) 106 | decoder_outputs = Lambda(lambda x: K.squeeze(x, axis=2))(x) 107 | decoder = Model(latent_inputs, decoder_outputs, name='decoder') 108 | 109 | reconstructed_outputs = decoder(z) 110 | VAE = Model(inputs=[encoder_inputs, regression_inputs], outputs=reconstructed_outputs) 111 | 112 | VAE.summary() 113 | 114 | def vae_loss(x, decoded_x): 115 | loss_recon = K.sum(K.square(encoder_inputs - reconstructed_outputs)) 116 | loss_KL = -0.5 * K.mean(1 + z_log_var - K.square(z_mean) - K.exp(z_log_var), axis=-1) 117 | loss_prop = K.sum(K.square(regression_inputs[:, :prop_dim] - y_hat)) 118 | 119 | if semi: 120 | loss_prop_semi = K.sum(K.square(y_semi_hat - y_semi[:, prop_dim:prop_dim+semi_prop_dim])) 121 | vae_loss = K.mean(loss_recon + coeff_KL*loss_KL + coeff_prop*loss_prop + coeff_prop_semi*loss_prop_semi) 122 | else: 123 | vae_loss = K.mean(loss_recon + coeff_KL*loss_KL + coeff_prop*loss_prop) 124 | return vae_loss 125 | 126 | return VAE, encoder, decoder, regression, vae_loss -------------------------------------------------------------------------------- /publication figures/data_files/DFT_Ef_03.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/FTCP/a8ac7b0214bfabc0ed6204fdc53915b5f02b705f/publication figures/data_files/DFT_Ef_03.xlsx -------------------------------------------------------------------------------- /publication figures/data_files/DFT_Ef_05.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/FTCP/a8ac7b0214bfabc0ed6204fdc53915b5f02b705f/publication figures/data_files/DFT_Ef_05.xlsx -------------------------------------------------------------------------------- /publication figures/data_files/DFT_Ef_06.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/FTCP/a8ac7b0214bfabc0ed6204fdc53915b5f02b705f/publication figures/data_files/DFT_Ef_06.xlsx -------------------------------------------------------------------------------- /publication figures/data_files/DFT_Ef_07.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/FTCP/a8ac7b0214bfabc0ed6204fdc53915b5f02b705f/publication figures/data_files/DFT_Ef_07.xlsx -------------------------------------------------------------------------------- /publication figures/data_files/DFT_Eg.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/PV-Lab/FTCP/a8ac7b0214bfabc0ed6204fdc53915b5f02b705f/publication figures/data_files/DFT_Eg.xlsx -------------------------------------------------------------------------------- /publication figures/data_files/fig_Ef_latent.joblib: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:d7295487657f9e76e778e34d9bc5bd78372504fc87cb42023caf52c6102ba170 3 | size 21798035 4 | -------------------------------------------------------------------------------- /publication figures/data_files/fig_Eg_latent.joblib: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:1f5f44118ee5ddd304f7ca523c04ffc6fabcdaf409e51e2f5998cc44d4cc160f 3 | size 45698785 4 | -------------------------------------------------------------------------------- /publication figures/data_files/fig_ICSD_latent.joblib: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:32c3759f8b8279bc34154ff2a3bc0206db5f92834d72050c86f642cccfe67074 3 | size 83570195 4 | -------------------------------------------------------------------------------- /publication figures/data_files/ter_20_lt_0.08.joblib: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:55f4e44509b497f0675f4b6dae72e5a5a180bd36e69f81fb98cd97f1cff0ba34 3 | size 51536922 4 | -------------------------------------------------------------------------------- /publication figures/data_files/ter_20_lt_0.08_idx.joblib: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:cb0117b322e45a547baa49c9f19366f31f1012b67d1c811f5f3ca12e4a946839 3 | size 505176 4 | -------------------------------------------------------------------------------- /publication figures/data_files/terqua_40_lt_0.08.joblib: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:7e13dfd769f9f57912c5ac6568736ca06846ba0919528231ac2576c1f0a7c4c8 3 | size 107213818 4 | -------------------------------------------------------------------------------- /publication figures/data_files/terqua_40_lt_0.08_idx.joblib: -------------------------------------------------------------------------------- 1 | version https://git-lfs.github.com/spec/v1 2 | oid sha256:65d9d75f581e8e2ad7e75c66cb1942f4f673d0c4c5aa22d39f99773701646af3 3 | size 1055448 4 | -------------------------------------------------------------------------------- /publication figures/fig_5.py: -------------------------------------------------------------------------------- 1 | import pandas as pd 2 | from matminer.data_retrieval.retrieve_MP import MPDataRetrieval 3 | import numpy as np 4 | import matplotlib.pyplot as plt 5 | import matplotlib.gridspec as gridspec 6 | 7 | plt.rcParams["figure.figsize"] = [6, 7] 8 | font = { 9 | 'family': 'Avenir', 10 | 'weight': 'normal', 11 | 'size': 26 12 | } 13 | math_font = 'stixsans' 14 | plt.rc('font', **font) 15 | plt.rcParams['mathtext.fontset'] = math_font 16 | plt.rcParams['axes.labelsize'] = font['size'] 17 | plt.rcParams['xtick.labelsize'] = font['size']-2 18 | plt.rcParams['ytick.labelsize'] = font['size']-2 19 | plt.rcParams['legend.fontsize'] = font['size']-2.5 20 | 21 | mat_api_key = 'YourPymatgenAPI' 22 | mpdr = MPDataRetrieval(mat_api_key) 23 | 24 | df_terqua = mpdr.get_dataframe( 25 | criteria = { 26 | 'nsites': {'$lt': 41}, 27 | 'e_above_hull': {'$lt': 0.08}, 28 | 'nelements': {'$gt': 2,'$lt': 5}, 29 | }, 30 | properties = [ 31 | 'material_id', 32 | 'formation_energy_per_atom', 33 | 'band_gap', 34 | 'e_above_hull', 35 | 'pretty_formula', 36 | 'cif', 37 | ] 38 | ) 39 | 40 | 41 | df_ter = mpdr.get_dataframe( 42 | criteria = { 43 | 'nsites': {'$lt': 21}, 44 | 'e_above_hull':{'$lt':0.08}, 45 | 'nelements': {'$gt': 2,'$lt': 4}, 46 | }, 47 | properties = [ 48 | 'material_id', 49 | 'formation_energy_per_atom', 50 | 'band_gap', 51 | 'e_above_hull', 52 | 'pretty_formula', 53 | 'cif', 54 | ] 55 | ) 56 | 57 | case_1 = pd.read_excel('./data_files/DFT_Ef_05.xlsx', header=0, engine='openpyxl',) 58 | case_1_Ef = case_1.iloc[:,1] 59 | 60 | case_2 = pd.read_excel('./data_files/DFT_Eg.xlsx', header=0, engine='openpyxl',) 61 | case_2 = case_2.iloc[:,:3] 62 | case_2_Ef = case_2.iloc[:,-1].values 63 | case_2_Eg = case_2.iloc[:,-2].values 64 | 65 | 66 | fig = plt.figure(figsize=(18, 15)) 67 | outer = gridspec.GridSpec(2, 1, figure=fig, hspace=0.3) 68 | a = gridspec.GridSpecFromSubplotSpec(1, 5, width_ratios=[8, 0.1, 8, 0.1, 8], 69 | subplot_spec=outer[0], wspace=0.3) 70 | b = gridspec.GridSpecFromSubplotSpec(1, 2, subplot_spec=outer[1], wspace=0.3) 71 | 72 | ind_good = np.squeeze(np.argwhere(np.multiply(case_1_Ef.values>=-0.56,case_1_Ef.values<=-0.44))) 73 | ind_bad = np.setdiff1d(np.arange(len(case_1_Ef)), ind_good) 74 | 75 | ax = plt.subplot(a[0]) 76 | ax.axhspan(-0.44, -0.56,facecolor='gray',alpha=0.3, zorder=0) 77 | ax.boxplot(case_1_Ef, medianprops=dict(linewidth=2)) 78 | ax.scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)),case_1_Ef.iloc[ind_bad],c='#1f77b4') 79 | ax.scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)),case_1_Ef.iloc[ind_good],c='r') 80 | ax.set_ylabel('$E_\mathrm{f}$ (eV/atom)') 81 | ax.axhline(y=-0.5, color='black', linestyle= '--',label ='$E_\mathrm{f}$ = -0.5 eV/atom') 82 | ax.set_xticks([]) 83 | ax.set_ylim(-0.6,0.7) 84 | ax.legend(loc=(0.037,0.8), handletextpad=0.4, borderpad=0.2) 85 | 86 | ind_good = np.squeeze(np.argwhere(np.multiply(np.multiply(case_2_Eg>=1.2,case_2_Eg<=1.8,),case_2_Ef<-1.44))) 87 | ind_bad = np.setdiff1d(np.arange(len(case_2_Eg)), ind_good) 88 | 89 | ax = plt.subplot(a[2]) 90 | ax.boxplot(case_2_Eg, medianprops=dict(linewidth=2)) 91 | ax.scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)),case_2_Eg[ind_bad]) 92 | ax.scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)),case_2_Eg[ind_good], c='r') 93 | ax.set_ylabel('$E_\mathrm{g}$ (eV)') 94 | ax.axhline(y=1.5, color='black', linestyle= '--',label ='$E_\mathrm{g}$ = 1.5 eV') 95 | ax.set_xticks([]) 96 | ax.axhspan(1.2,1.8,facecolor='gray',alpha=0.3, zorder=0) 97 | ax.legend(loc=(0.18,0.8), handletextpad=0.4, borderpad=0.2) 98 | 99 | ax = plt.subplot(a[4]) 100 | ax.boxplot(case_2_Ef, medianprops=dict(linewidth=2)) 101 | ax.scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)),case_2_Ef[ind_bad]) 102 | ax.scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)),case_2_Ef[ind_good], c='r') 103 | ax.set_ylabel('$E_\mathrm{f}$ (eV/atom)') 104 | ax.axhline(y=-1.5, color='black', linestyle= '--',label ='$E_\mathrm{f}$ < -1.5 eV/atom') 105 | ax.set_ylim(-3,-0.5) 106 | ax.axhspan(-3,-1.44,facecolor='gray',alpha=0.3, zorder=0) 107 | ax.set_xticks([]) 108 | ax.legend(loc=(0.037,0.87), handletextpad=0.4, borderpad=0.2) 109 | 110 | ax = plt.subplot(b[0]) 111 | ax.hist(df_terqua['band_gap'], bins=100,) 112 | ax.set(xlabel='$E_\mathrm{g}$ (eV)', xlim=(-0.2, 6.2)) 113 | ax.set_ylabel('Frequency', labelpad=20) 114 | ax.set_yscale('log') 115 | ax.axvspan(1.2,1.8,facecolor='gray',alpha=0.3, zorder=1) 116 | ax.axvline(x=1.5, color='black', linestyle= '--',label ='$E_\mathrm{g}$ = 1.5 eV') 117 | ax.legend() 118 | 119 | ax = plt.subplot(b[1]) 120 | ax.hist(df_terqua['formation_energy_per_atom'], bins=100, zorder=0) 121 | ax.set(xlabel='$E_\mathrm{f}$ (eV/atom)', xlim=(-5.2,0.2)) 122 | ax.set_ylabel('Frequency', labelpad=20) 123 | ax.axvspan(-6, -1.5, facecolor='gray', alpha=0.3, label='$E_\mathrm{f}$ < -1.5 eV/atom', zorder=1) 124 | ax.legend() 125 | 126 | ax = fig.add_axes([0.3, 0.44, 0.1, 0.46]) 127 | ax.plot([0, 0], [0,1], 'k--') 128 | ax.axis('off') 129 | ax.get_xaxis().set_visible(False) 130 | ax.get_yaxis().set_visible(False) 131 | 132 | plt.subplots_adjust(top=0.8, bottom=0.1) 133 | fig.text(0.045, 0.85, '(A) Case 1: $E_\mathrm{f}$') 134 | fig.text(0.363, 0.85, '(B) Case 2: $E_\mathrm{g}$ and $E_\mathrm{f}$') 135 | fig.text(0.045, 0.43, '(C)') 136 | fig.text(0.474, 0.41, '(D)') 137 | plt.savefig('Fig 5.png', dpi=600) -------------------------------------------------------------------------------- /publication figures/fig_7.py: -------------------------------------------------------------------------------- 1 | # Only plot partial Figure 7 2 | 3 | import joblib 4 | import numpy as np 5 | import matplotlib.pyplot as plt 6 | 7 | train_latent, real_y_train_un = joblib.load('./data_files/fig_ICSD_latent.joblib') 8 | 9 | from matplotlib import cm 10 | cmap = cm.get_cmap('viridis', 2) 11 | 12 | fig = plt.figure() 13 | plt.rcParams["figure.figsize"] = [8.5, 7] 14 | font = { 15 | 'family': 'Avenir', 16 | 'weight': 'normal', 17 | 'size': 26 18 | } 19 | math_font = 'stixsans' 20 | plt.rc('font', **font) 21 | plt.rcParams['mathtext.fontset'] = math_font 22 | plt.rcParams['axes.labelsize'] = font['size'] 23 | plt.rcParams['xtick.labelsize'] = font['size']-2 24 | plt.rcParams['ytick.labelsize'] = font['size']-2 25 | plt.rcParams['legend.fontsize'] = font['size']-2 26 | 27 | i = 2 28 | 29 | fig, ax = plt.subplots(1, 2, figsize=(13,5.3)) 30 | s0 = ax[0].scatter(train_latent[:,0],train_latent[:,i],s=7,c=np.squeeze(real_y_train_un.iloc[:,1]), cmap=cmap) # real_y_train_un[:,1] 31 | cbar = plt.colorbar(s0, ax=ax[0], ticks=[0.15, 0.85]) 32 | cbar.ax.set_yticklabels(['0', '1']) 33 | ax[0].set_xticks([-6,-2,2,6,10]) 34 | ax[0].set_yticks([-2, 2, 6, 10, 14]) 35 | x, y = 4, 8 36 | ax[0].scatter(x, y, s=150, facecolors='none', edgecolors='#d62728', linewidths=2.5, linestyle='-') 37 | s1 = ax[1].scatter(train_latent[:,0],train_latent[:,i],s=7,c=np.squeeze(real_y_train_un.iloc[:,0])) # real_y_train_un[:,0] 38 | plt.colorbar(s1, ax=ax[1], ticks=[-1, -3, -5, -7]) 39 | ax[1].set_xticks([-6,-2,2,6,10]) 40 | ax[1].set_yticks([-2, 2, 6, 10, 14]) 41 | ax[1].scatter(x, y, s=150, facecolors='none', edgecolors='#d62728', linewidths=2.5, linestyle='-') 42 | 43 | plt.tight_layout() 44 | plt.subplots_adjust(wspace=0.2) 45 | 46 | fig.text(0.018, 0.97, '(A) ICSD Score') 47 | fig.text(0.510, 0.97, '(B) $E_\mathrm{f}$') -------------------------------------------------------------------------------- /publication figures/fig_S1.py: -------------------------------------------------------------------------------- 1 | import joblib 2 | import numpy as np 3 | import matplotlib.pyplot as plt 4 | 5 | train_latent, y = joblib.load('./data_files/fig_Eg_latent.joblib') 6 | 7 | fig = plt.figure() 8 | plt.rcParams["figure.figsize"] = [8.5, 7] 9 | font = { 10 | 'family': 'Avenir', 11 | 'weight': 'normal', 12 | 'size': 26 13 | } 14 | math_font = 'stixsans' 15 | plt.rc('font', **font) 16 | plt.rcParams['mathtext.fontset'] = math_font 17 | plt.rcParams['axes.labelsize'] = font['size'] 18 | plt.rcParams['xtick.labelsize'] = font['size']-2 19 | plt.rcParams['ytick.labelsize'] = font['size']-2 20 | plt.rcParams['legend.fontsize'] = font['size']-2 21 | 22 | cmap_1 = plt.get_cmap('viridis') 23 | cmap_2 = plt.get_cmap('viridis') 24 | 25 | i = 2 26 | j = 11 27 | 28 | fig, ax = plt.subplots(1, 2, figsize=(18, 7.3)) 29 | s0 = ax[0].scatter(train_latent[:,i],train_latent[:,j],s=7,c=np.squeeze(y.iloc[:,0]), cmap=cmap_1) 30 | cbar = plt.colorbar(s0, ax=ax[0], ticks=list(range(-1, -8, -2))) 31 | ax[0].set_xticks([-7, -5, -3, -1, 1, 3, 5, 7]) 32 | ax[0].set_yticks([-7, -5, -3, -1, 1, 3, 5, 7]) 33 | ax[0].set_xlim([-7.5, 7.5]) 34 | ax[0].set_ylim([-7.5, 7.5]) 35 | s1 = ax[1].scatter(train_latent[:,i],train_latent[:,j],s=7,c=np.squeeze(y.iloc[:,1]), cmap=cmap_2) 36 | plt.colorbar(s1, ax=ax[1], ticks=list(range(0, 10, 2))) 37 | ax[1].set_xticks([-7, -5, -3, -1, 1, 3, 5, 7]) 38 | ax[1].set_yticks([-7, -5, -3, -1, 1, 3, 5, 7]) 39 | ax[1].set_xlim([-7.5, 7.5]) 40 | ax[1].set_ylim([-7.5, 7.5]) 41 | fig.text(0.016, 0.92, '(A) $E_\mathrm{f}$') 42 | fig.text(0.533, 0.92, '(B) $E_\mathrm{g}$') 43 | 44 | plt.tight_layout() 45 | plt.subplots_adjust(wspace=0.3, top=0.85) 46 | plt.show() 47 | 48 | fig.savefig('Fig S1.png',dpi=600) -------------------------------------------------------------------------------- /publication figures/fig_S2.py: -------------------------------------------------------------------------------- 1 | import joblib 2 | import numpy as np 3 | from tqdm import tqdm 4 | 5 | train_latent, y = joblib.load('./data_files/fig_Ef_latent.joblib') 6 | 7 | ef = -0.5 8 | num = 2 9 | 10 | def find_nearest(array,target,num, a=1): 11 | array = np.sum(np.abs(array-target),axis=1) 12 | idx = np.argsort(array) 13 | return idx[:num*a:a] 14 | 15 | import itertools 16 | 17 | def get_slerp(inv_train, aug_num): 18 | inv_train_s = [] 19 | 20 | def slerp(v0, v1, t_array): 21 | """Spherical linear interpolation.""" 22 | # >>> slerp([1,0,0,0], [0,0,0,1], np.arange(0, 1, 0.001)) 23 | t_array = np.array(t_array) 24 | v0 = np.array(v0) 25 | v1 = np.array(v1) 26 | dot = np.sum(v0 * v1)/np.sqrt(np.sum(np.square(v0)))/np.sqrt(np.sum(np.square(v1))) 27 | 28 | if dot < 0.0: 29 | v1 = -v1 30 | dot = -dot 31 | 32 | DOT_THRESHOLD = 0.9995 33 | if dot > DOT_THRESHOLD: 34 | result = v0[np.newaxis,:] + t_array[:,np.newaxis] * (v1 - v0)[np.newaxis,:] 35 | return (result.T / np.linalg.norm(result, axis=1)).T 36 | 37 | theta_0 = np.arccos(dot) 38 | sin_theta_0 = np.sin(theta_0) 39 | 40 | theta = theta_0 * t_array 41 | sin_theta = np.sin(theta) 42 | 43 | s0 = np.cos(theta) - dot * sin_theta / sin_theta_0 44 | s1 = sin_theta / sin_theta_0 45 | return (s0[:,np.newaxis] * v0[np.newaxis,:]) + (s1[:,np.newaxis] * v1[np.newaxis,:]) 46 | 47 | for a in tqdm(itertools.combinations(inv_train,2)): 48 | inv_train_s.append(slerp(a[0],a[1],np.linspace(0,1,aug_num))) 49 | return np.vstack(inv_train_s) 50 | 51 | idx = find_nearest(y,ef,num, a=5) 52 | inv_train = train_latent[idx,:] 53 | slerp = get_slerp(inv_train,10) 54 | 55 | idx = find_nearest(y,ef,num, a=2) 56 | inv_train = train_latent[idx,:] 57 | 58 | aug_num = 20 59 | inv_train = np.tile(inv_train[:1],(aug_num,1)) 60 | noise_vec = np.random.normal(0,1,inv_train.shape) 61 | local_perturb = inv_train + noise_vec*0.4 62 | 63 | aug_num = 250 64 | latent_mean = np.mean(train_latent, axis=0) 65 | latent_std = np.std(train_latent, axis=0) 66 | gaussian = np.random.normal(latent_mean,latent_std,(aug_num, train_latent.shape[1])) 67 | 68 | import matplotlib.pyplot as plt 69 | import matplotlib.gridspec as gridspec 70 | import matplotlib.colors as colors 71 | 72 | font = { 73 | 'family': 'Avenir', 74 | 'weight': 'normal', 75 | 'size': 26 76 | } 77 | math_font = 'stixsans' 78 | plt.rc('font', **font) 79 | plt.rcParams['mathtext.fontset'] = math_font 80 | plt.rcParams['axes.labelsize'] = font['size'] 81 | plt.rcParams['xtick.labelsize'] = font['size']-2 82 | plt.rcParams['ytick.labelsize'] = font['size']-2 83 | plt.rcParams['legend.fontsize'] = font['size']-2 84 | 85 | def truncate_colormap(cmap, minval=0.0, maxval=1.0, n=100): 86 | new_cmap = colors.LinearSegmentedColormap.from_list( 87 | 'trunc({n},{a:.2f},{b:.2f})'.format(n=cmap.name, a=minval, b=maxval), 88 | cmap(np.linspace(minval, maxval, n))) 89 | return new_cmap 90 | 91 | cmap = plt.get_cmap('viridis') 92 | new_cmap = truncate_colormap(cmap, 0.3, 1) 93 | 94 | i = 23 95 | j = 202 96 | 97 | fig = plt.figure(figsize=(18, 6)) 98 | outer = gridspec.GridSpec(1, 1, figure=fig,) 99 | a = gridspec.GridSpecFromSubplotSpec(1, 3, width_ratios=[4,4,5], 100 | subplot_spec=outer[0], wspace=0.25) 101 | ax = [] 102 | ax.append(plt.subplot(a[0])) 103 | ax.append(plt.subplot(a[1])) 104 | ax.append(plt.subplot(a[2])) 105 | 106 | # fig, ax = plt.subplots(1, 3, figsize=(18, 6)) 107 | s0 = ax[0].scatter(train_latent[:,i],train_latent[:,j],s=7,c=np.squeeze(y.iloc[:,0]), cmap=new_cmap) 108 | ax[0].set_xticks([-7, -5, -3, -1, 1, 3, 5, 7]) 109 | ax[0].set_yticks([-7, -5, -3, -1, 1, 3, 5, 7]) 110 | ax[0].scatter(local_perturb[:,i], local_perturb[:,j],s=80, edgecolors='r',facecolors='none',) 111 | ax[0].set_xlim(-7.7, 7.7) 112 | ax[0].set_ylim(-7.7, 7.7) 113 | 114 | s1 = ax[1].scatter(train_latent[:,i],train_latent[:,j],s=7,c=np.squeeze(y.iloc[:,0]), cmap=new_cmap) 115 | ax[1].set_xticks([-7, -5, -3, -1, 1, 3, 5, 7]) 116 | ax[1].set_yticks([-7, -5, -3, -1, 1, 3, 5, 7]) 117 | ax[1].scatter(slerp[:,i], slerp[:,j],s=100, edgecolors='r',facecolors='none',) 118 | ax[1].set_xlim(-7.7, 7.7) 119 | ax[1].set_ylim(-7.7, 7.7) 120 | 121 | s2 = ax[2].scatter(train_latent[:,i],train_latent[:,j],s=7,c=np.squeeze(y.iloc[:,0]), cmap=new_cmap) 122 | ax[2].set_xticks([-7, -5, -3, -1, 1, 3, 5, 7]) 123 | ax[2].set_yticks([-7, -5, -3, -1, 1, 3, 5, 7]) 124 | ax[2].scatter(gaussian[:,i], gaussian[:,j],s=100, edgecolors='r',facecolors='none',) 125 | ax[2].set_xlim(-7.7, 7.7) 126 | ax[2].set_ylim(-7.7, 7.7) 127 | 128 | cbar = plt.colorbar(s2, ax=ax[2], ticks=list(range(0, -7, -1))) 129 | 130 | fig.text(0.016, 0.95, '(A) Lp') 131 | fig.text(0.317, 0.95, '(B) Slerp') 132 | fig.text(0.624, 0.95, '(C) Gp') 133 | 134 | fig.text(0.93, 0.95, '$E_\mathrm{f}$') 135 | 136 | plt.tight_layout() 137 | plt.subplots_adjust(wspace=0.3, top=0.85) 138 | plt.show() 139 | 140 | fig.savefig('Fig S2.png',dpi=600) -------------------------------------------------------------------------------- /publication figures/fig_S5.py: -------------------------------------------------------------------------------- 1 | import pandas as pd 2 | import numpy as np 3 | import matplotlib.pyplot as plt 4 | 5 | plt.rcParams["figure.figsize"] = [6, 7] 6 | font = { 7 | 'family': 'Avenir', 8 | 'weight': 'normal', 9 | 'size': 26 10 | } 11 | math_font = 'stixsans' 12 | plt.rc('font', **font) 13 | plt.rcParams['mathtext.fontset'] = math_font 14 | plt.rcParams['axes.labelsize'] = font['size'] 15 | plt.rcParams['xtick.labelsize'] = font['size']-2 16 | plt.rcParams['ytick.labelsize'] = font['size']-2 17 | plt.rcParams['legend.fontsize'] = font['size']-2.5 18 | 19 | case_1_Ef_03 = pd.read_excel('./data_files/DFT_Ef_03.xlsx', header=0, engine='openpyxl',) 20 | case_1_Ef_03 = case_1_Ef_03.iloc[:,1] 21 | 22 | case_1_Ef_06 = pd.read_excel('./data_files/DFT_Ef_06.xlsx', header=0, engine='openpyxl',) 23 | case_1_Ef_06 = case_1_Ef_06.iloc[:,1] 24 | 25 | case_1_Ef_07 = pd.read_excel('./data_files/DFT_Ef_07.xlsx', header=0, engine='openpyxl',) 26 | case_1_Ef_07 = case_1_Ef_07.iloc[:,1] 27 | 28 | ind_good = np.squeeze(np.argwhere(np.multiply(case_1_Ef_03>=-0.36,case_1_Ef_03<=-0.24).values)) 29 | ind_bad = np.setdiff1d(np.arange(len(case_1_Ef_03)), ind_good) 30 | 31 | fig, ax = plt.subplots(1,3, figsize=(18, 7)) 32 | ax[0].boxplot(case_1_Ef_03, medianprops=dict(linewidth=2)) 33 | ax[0].scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)),case_1_Ef_03[ind_bad]) 34 | ax[0].scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)),case_1_Ef_03[ind_good],c='r') 35 | ax[0].set_ylabel('$E_\mathrm{f}$ (eV/atom)') 36 | ax[0].axhline(y=-0.3, color='black', linestyle= '--',label ='$E_\mathrm{f}$ = -0.3 eV/atom') 37 | ax[0].set_xticks([]) 38 | ax[0].legend(loc=(0.05,0.8)) 39 | ax[0].axhspan(-0.24,-0.36,facecolor='gray',alpha=0.3, zorder=0) 40 | 41 | ind_good = np.squeeze(np.argwhere(np.multiply(case_1_Ef_06>=-0.66,case_1_Ef_06<=-0.54).values)) 42 | ind_bad = np.setdiff1d(np.arange(len(case_1_Ef_06)), ind_good) 43 | 44 | ax[1].boxplot(case_1_Ef_06, medianprops=dict(linewidth=2)) 45 | ax[1].scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)),case_1_Ef_06[ind_bad]) 46 | ax[1].scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)),case_1_Ef_06[ind_good],c='r') 47 | ax[1].set_ylabel('$E_\mathrm{f}$ (eV/atom)') 48 | ax[1].axhline(y=-0.6, color='black', linestyle= '--',label ='$E_\mathrm{f}$ = -0.6 eV/atom') 49 | ax[1].set_xticks([]) 50 | ax[1].legend(loc=(0.05,0.8)) 51 | ax[1].axhspan(-0.54,-0.66,facecolor='gray',alpha=0.3, zorder=0) 52 | 53 | ind_good = np.squeeze(np.argwhere(np.multiply(case_1_Ef_07>=-0.76,case_1_Ef_07<=-0.64).values)) 54 | ind_bad = np.setdiff1d(np.arange(len(case_1_Ef_07)), ind_good) 55 | 56 | ax[2].boxplot(case_1_Ef_07, medianprops=dict(linewidth=2)) 57 | ax[2].scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)),case_1_Ef_07[ind_bad]) 58 | ax[2].scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)),case_1_Ef_07[ind_good],c='r') 59 | ax[2].set_ylabel('$E_\mathrm{f}$ (eV/atom)') 60 | ax[2].axhline(y=-0.7, color='black', linestyle= '--',label ='$E_\mathrm{f}$ = -0.7 eV/atom') 61 | ax[2].set_xticks([]) 62 | ax[2].legend(loc=(0.055, 0.2)) 63 | ax[2].axhspan(-0.64,-0.76,facecolor='gray',alpha=0.3, zorder=0) 64 | 65 | fig.text(0.034, 0.96, '(A)') 66 | fig.text(0.347, 0.96, '(B)') 67 | fig.text(0.678, 0.96, '(C)') 68 | 69 | plt.tight_layout() 70 | plt.show() 71 | 72 | fig.savefig('Fig S5.png',dpi=600) -------------------------------------------------------------------------------- /publication figures/fig_S6.py: -------------------------------------------------------------------------------- 1 | from matminer.featurizers.site import CrystalNNFingerprint 2 | from matminer.featurizers.structure import SiteStatsFingerprint 3 | from tqdm import tqdm 4 | from pymatgen import Structure 5 | import joblib 6 | import matplotlib.pyplot as plt 7 | import numpy as np 8 | 9 | plt.rcParams["figure.figsize"] = [6, 7] 10 | font = { 11 | 'family': 'Avenir', 12 | 'weight': 'normal', 13 | 'size': 26 14 | } 15 | math_font = 'stixsans' 16 | plt.rc('font', **font) 17 | plt.rcParams['mathtext.fontset'] = math_font 18 | plt.rcParams['axes.labelsize'] = font['size'] 19 | plt.rcParams['xtick.labelsize'] = font['size']-2 20 | plt.rcParams['ytick.labelsize'] = font['size']-2 21 | plt.rcParams['legend.fontsize'] = font['size']-2 22 | 23 | ssf = SiteStatsFingerprint( 24 | CrystalNNFingerprint.from_preset('ops', distance_cutoffs=None, x_diff_weight=0), 25 | stats=('mean', 'std_dev', 'minimum', 'maximum')) 26 | v_new =[] 27 | name = np.arange(29) 28 | for folder in ('../FTCP-designed compounds/Case 1/Ef_03/', '../FTCP-designed compounds/Case 1/Ef_05/', 29 | '../FTCP-designed compounds/Case 1/Ef_06/', '../FTCP-designed compounds/Case 1/Ef_07/'): 30 | for j in tqdm(name): 31 | try: 32 | new_crystal = Structure.from_file(f"{folder}{j}_fin.cif") 33 | v_new.append(np.array(ssf.featurize(new_crystal))) 34 | except FileNotFoundError: 35 | try: 36 | new_crystal = Structure.from_file(f"{folder}gen{j}_fin.cif") 37 | v_new.append(np.array(ssf.featurize(new_crystal))) 38 | except FileNotFoundError: 39 | pass 40 | v_new = np.array(v_new) 41 | 42 | v_database = joblib.load('./data_files/ter_20_lt_0.08.joblib') 43 | idx = joblib.load('./data_files/ter_20_lt_0.08_idx.joblib') 44 | 45 | from sklearn.metrics import pairwise_distances 46 | case_1 = pairwise_distances(v_new, v_database) 47 | case_1 = np.min(case_1, axis=1) 48 | print(np.median(case_1)) 49 | print(len(case_1[case_1>=0.75])) 50 | 51 | name = list(range(20)) 52 | ssf = SiteStatsFingerprint( 53 | CrystalNNFingerprint.from_preset('ops', distance_cutoffs=None, x_diff_weight=0), 54 | stats=('mean', 'std_dev', 'minimum', 'maximum')) 55 | v_new =[] 56 | for j in tqdm(name): 57 | try: 58 | new_crystal = Structure.from_file(f"../FTCP-designed compounds/Case 2/gen{j}_fin.cif") 59 | v_new.append(np.array(ssf.featurize(new_crystal))) 60 | except FileNotFoundError: 61 | pass 62 | v_new = np.array(v_new) 63 | 64 | v_database = joblib.load('./data_files/terqua_40_lt_0.08.joblib') 65 | idx = joblib.load('./data_files/terqua_40_lt_0.08_idx.joblib') 66 | 67 | case_2 = pairwise_distances(v_new, v_database) 68 | case_2 = np.min(case_2, axis=1) 69 | print(np.median(case_2)) 70 | print(len(case_2[case_2>=0.75])) 71 | 72 | name = list(range(28)) 73 | 74 | ssf = SiteStatsFingerprint( 75 | CrystalNNFingerprint.from_preset('ops', distance_cutoffs=None, x_diff_weight=0), 76 | stats=('mean', 'std_dev', 'minimum', 'maximum')) 77 | v_new =[] 78 | for j in tqdm(name): 79 | try: 80 | new_crystal = Structure.from_file(f"../FTCP-designed compounds/Case 3/CONTCAR-gen{j}-sym.cif") 81 | v_new.append(np.array(ssf.featurize(new_crystal))) 82 | except FileNotFoundError: 83 | pass 84 | v_new = np.array(v_new) 85 | 86 | v_database = joblib.load('./data_files/terqua_40_lt_0.08.joblib') 87 | idx = joblib.load('./data_files/terqua_40_lt_0.08_idx.joblib') 88 | 89 | case_3 = pairwise_distances(v_new, v_database) 90 | case_3 = np.min(case_3, axis=1) 91 | print(np.median(case_3)) 92 | print(len(case_3[case_3>=0.75])) 93 | 94 | ind_good = [6, 8, 9, 19, 20, 22, 23, 27, 28, 30, 35, 95 | 43, 48, 49, 50, 61, 68, 69, 71, 74, 81] 96 | ind_bad = np.setdiff1d(np.arange(len(case_1)), ind_good) 97 | 98 | fig, ax = plt.subplots(1, 3, figsize=(18,7)) 99 | ax[0].boxplot(case_1, medianprops=dict(linewidth=2)) 100 | ax[0].scatter(np.ones(len(ind_bad))+0.05*np.random.normal(0,1,size=len(ind_bad)), case_1[ind_bad], 101 | s=30, alpha=0.8) 102 | ax[0].scatter(np.ones(len(ind_good))+0.05*np.random.normal(0,1,size=len(ind_good)), case_1[ind_good], 103 | s=30, alpha=0.8, c='r') 104 | ax[0].set_ylabel('Dissimilarity') 105 | ax[0].set_xticks([]) 106 | ax[0].set_ylim(0, 1.3) 107 | 108 | ind_good = [2, 10, 11, 12, 13, 14, 15] 109 | ind_bad = np.setdiff1d(np.arange(len(case_2)), ind_good) 110 | 111 | ax[1].boxplot(case_2, medianprops=dict(linewidth=2)) 112 | ax[1].scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)), case_2[ind_bad], 113 | s=30, alpha=0.8) 114 | ax[1].scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)), case_2[ind_good], 115 | s=30, alpha=0.8, c='r') 116 | ax[1].set_ylabel('Dissimilarity') 117 | ax[1].set_xticks([]) 118 | ax[1].set_ylim(0, 1.3) 119 | 120 | ind_good = [0, 7] 121 | ind_bad = np.setdiff1d(np.arange(len(case_3)), ind_good) 122 | 123 | ax[2].boxplot(case_3, medianprops=dict(linewidth=2)) 124 | ax[2].scatter(np.ones(len(ind_bad))+0.04*np.random.normal(0,1,size=len(ind_bad)), case_3[ind_bad], 125 | s=30, alpha=0.8) 126 | ax[2].scatter(np.ones(len(ind_good))+0.04*np.random.normal(0,1,size=len(ind_good)), case_3[ind_good], 127 | s=30, alpha=0.8, c='r') 128 | ax[2].set_ylabel('Dissimilarity') 129 | ax[2].set_xticks([]) 130 | ax[2].set_ylim(0,1.3) 131 | 132 | fig.text(0.021, 0.96, '(A) Case 1') 133 | fig.text(0.3565, 0.96, '(B) Case 2') 134 | fig.text(0.689, 0.96, '(C) Case 3') 135 | 136 | plt.tight_layout() 137 | plt.subplots_adjust(wspace=0.5, top=0.9) 138 | 139 | fig.savefig('Fig S6.png', dpi=600) -------------------------------------------------------------------------------- /requirement.txt: -------------------------------------------------------------------------------- 1 | tensorflow == 1.15.5 2 | keras == 2.3.1 3 | scikit-learn 4 | numpy 5 | matplotlib 6 | matminer == 0.6.2 7 | pymatgen == 2019.12.22 8 | pandas 9 | joblib == 1.0.1 10 | seaborn 11 | ase 12 | tqdm 13 | -------------------------------------------------------------------------------- /sampling.py: -------------------------------------------------------------------------------- 1 | import joblib, os 2 | import numpy as np 3 | from tqdm import tqdm 4 | from ase.io import write 5 | from ase import spacegroup 6 | from pymatgen import MPRester 7 | 8 | def get_info(ftcp_designs, 9 | max_elms=3, 10 | max_sites=20, 11 | elm_str=joblib.load('data/element.pkl'), 12 | to_CIF=True, 13 | check_uniqueness=True, 14 | mp_api_key=None, 15 | ): 16 | 17 | ''' 18 | This function gets chemical information for designed FTCP representations, 19 | i.e., formulas, lattice parameters, site fractional coordinates. 20 | (decoded sampled latent points/vectors). 21 | 22 | Parameters 23 | ---------- 24 | ftcp_designs : numpy ndarray 25 | Designed FTCP representations for decoded sampled latent points/vectors. 26 | The dimensions of the ndarray are number of designs x latent dimension. 27 | max_elms : int, optional 28 | Maximum number of components/elements for designed crystals. 29 | The default is 3. 30 | max_sites : int, optional 31 | Maximum number of sites for designed crystals. 32 | The default is 20. 33 | elm_str : list of element strings, optional 34 | A list of element strings containing elements considered in the design. 35 | The default is from "elements.pkl". 36 | to_CIF : bool, optional 37 | Whether to output CIFs to "designed_CIFs" folder. The default is true. 38 | check_uniqueness : bool, optional 39 | Whether to check the uniqueness of the designed composition is contained in the Materials Project. 40 | mp_api_key : str, optional 41 | The API key for Mateirals Project. Required if check_uniqueness is True. 42 | The default is None. 43 | 44 | 45 | Returns 46 | ------- 47 | pred_formula : list of predicted sites 48 | List of predicted formulas as lists of predicted sites. 49 | pred_abc : numpy ndarray 50 | Predicted lattice constants, abc, of designed crystals; 51 | Dimensions are number of designs x 3 52 | pred_ang : numpy ndarray 53 | Predicted lattice angles, alpha, beta, and gamma, of designed crystals; 54 | Dimensions are number of designs x 3 55 | pred_latt : numpy ndarray 56 | Predicted lattice parameters (concatenation of pred_abc and pred_ang); 57 | Dimensions are number of designs x 6 58 | pred_site_coor : list 59 | List of predicted site coordinates, of length number of designs; 60 | The component site coordinates are in numpy ndarray of number_of_sites x 3 61 | ind_unique : list 62 | Index for unique designs. Will only be returned if check_uniqueness is True. 63 | 64 | ''' 65 | 66 | Ntotal_elms = len(elm_str) 67 | # Get predicted elements of designed crystals 68 | pred_elm = np.argmax(ftcp_designs[:, :Ntotal_elms, :max_elms], axis=1) 69 | 70 | def get_formula(ftcp_designs, ): 71 | 72 | # Initialize predicted formulas 73 | pred_for_array = np.zeros((ftcp_designs.shape[0], max_sites)) 74 | pred_formula = [] 75 | # Get predicted site occupancy of designed crystals 76 | pred_site_occu = ftcp_designs[:, Ntotal_elms+2+max_sites:Ntotal_elms+2+2*max_sites, :max_elms] 77 | # Zero non-max values per site in the site occupancy matrix 78 | temp = np.repeat(np.expand_dims(np.max(pred_site_occu, axis=2), axis=2), max_elms, axis=2) 79 | pred_site_occu[pred_site_occu < temp]=0 80 | # Put a threshold to zero empty sites (namely, the sites due to zero padding) 81 | pred_site_occu[pred_site_occu < 0.05] = 0 82 | # Ceil the max per site to ones to obtain one-hot vectors 83 | pred_site_occu = np.ceil(pred_site_occu) 84 | # Get predicted formulas 85 | for i in range(len(ftcp_designs)): 86 | pred_for_array[i] = pred_site_occu[i].dot(pred_elm[i]) 87 | 88 | if np.all(pred_for_array[i] == 0): 89 | pred_formula.append([elm_str[0]]) 90 | else: 91 | temp = pred_for_array[i] 92 | temp = temp[:np.where(temp>0)[0][-1]+1] 93 | temp = temp.tolist() 94 | pred_formula.append([elm_str[int(j)] for j in temp]) 95 | return pred_formula 96 | 97 | pred_formula = get_formula(ftcp_designs) 98 | # Get predicted lattice of designed crystals 99 | pred_abc = ftcp_designs[:, Ntotal_elms, :3] 100 | pred_ang = ftcp_designs[:, Ntotal_elms+1,:3] 101 | pred_latt = np.concatenate((pred_abc, pred_ang), axis=1) 102 | # Get predicted site coordinates of designed crystals 103 | pred_site_coor = [] 104 | pred_site_coor_ = ftcp_designs[:, Ntotal_elms+2:Ntotal_elms+2+max_sites, :3] 105 | for i, c in enumerate(pred_formula): 106 | Nsites = len(c) 107 | pred_site_coor.append(pred_site_coor_[i, :Nsites, :]) 108 | 109 | if check_uniqueness: 110 | assert mp_api_key != None, "You need a mp_api_key to check the uniqueness of designed CIFs!" 111 | # Obtain unique designed compositions 112 | mpr = MPRester(mp_api_key) 113 | ind = [] 114 | op = tqdm(range(len(pred_formula))) 115 | for i in op: 116 | op.set_description("Checking uniqueness of designed compostions in the Materials Project database") 117 | query = mpr.get_data(''.join(pred_formula[i])) 118 | if not query: 119 | ind.append(i) 120 | else: 121 | # A dummy index 122 | ind = list(np.arange(len(pred_formula))) 123 | 124 | if to_CIF: 125 | os.makedirs('designed_CIFs', exist_ok=True) 126 | 127 | op = tqdm(ind) 128 | for i, j in enumerate(op): 129 | op.set_description("Writing designed crystals as CIFs") 130 | 131 | try: 132 | crystal = spacegroup.crystal(pred_formula[j], 133 | basis=pred_site_coor[j], 134 | cellpar=pred_latt[j]) 135 | write('designed_CIFs/'+str(i)+'.cif', crystal) 136 | except: 137 | pass 138 | 139 | if check_uniqueness: 140 | ind_unique = ind 141 | return pred_formula, pred_abc, pred_ang, pred_latt, pred_site_coor, ind_unique 142 | else: 143 | return pred_formula, pred_abc, pred_ang, pred_latt, pred_site_coor -------------------------------------------------------------------------------- /utils.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | from sklearn.preprocessing import MinMaxScaler 4 | 5 | 6 | def pad(FTCP, pad_width): 7 | ''' 8 | This function zero pads (to the end of) the FTCP representation along the second dimension 9 | 10 | Parameters 11 | ---------- 12 | FTCP : numpy ndarray 13 | FTCP representation as numpy ndarray. 14 | pad_width : int 15 | Number of values padded to the end of the second dimension. 16 | 17 | Returns 18 | ------- 19 | FTCP : numpy ndarray 20 | Padded FTCP representation. 21 | 22 | ''' 23 | 24 | FTCP = np.pad(FTCP, ((0, 0), (0, pad_width), (0, 0)), constant_values=0) 25 | return FTCP 26 | 27 | def minmax(FTCP): 28 | ''' 29 | This function performs data normalization for FTCP representation along the second dimension 30 | 31 | Parameters 32 | ---------- 33 | FTCP : numpy ndarray 34 | FTCP representation as numpy ndarray. 35 | 36 | Returns 37 | ------- 38 | FTCP_normed : numpy ndarray 39 | Normalized FTCP representation. 40 | scaler : sklearn MinMaxScaler object 41 | MinMaxScaler used for the normalization. 42 | 43 | ''' 44 | 45 | dim0, dim1, dim2 = FTCP.shape 46 | scaler = MinMaxScaler() 47 | FTCP_ = np.transpose(FTCP, (1, 0, 2)) 48 | FTCP_ = FTCP_.reshape(dim1, dim0*dim2) 49 | FTCP_ = scaler.fit_transform(FTCP_.T) 50 | FTCP_ = FTCP_.T 51 | FTCP_ = FTCP_.reshape(dim1, dim0, dim2) 52 | FTCP_normed = np.transpose(FTCP_, (1, 0, 2)) 53 | 54 | return FTCP_normed, scaler 55 | 56 | def inv_minmax(FTCP_normed, scaler): 57 | ''' 58 | This function is the inverse of minmax, 59 | which denormalize the FTCP representation along the second dimension 60 | 61 | Parameters 62 | ---------- 63 | FTCP_normed : numpy ndarray 64 | Normalized FTCP representation. 65 | scaler : sklearn MinMaxScaler object 66 | MinMaxScaler used for the normalization. 67 | 68 | Returns 69 | ------- 70 | FTCP : numpy ndarray 71 | Denormalized FTCP representation as numpy ndarray. 72 | 73 | ''' 74 | dim0, dim1, dim2 = FTCP_normed.shape 75 | 76 | FTCP_ = np.transpose(FTCP_normed, (1, 0, 2)) 77 | FTCP_ = FTCP_.reshape(dim1, dim0*dim2) 78 | FTCP_ = scaler.inverse_transform(FTCP_.T) 79 | FTCP_ = FTCP_.T 80 | FTCP_ = FTCP_.reshape(dim1, dim0, dim2) 81 | FTCP = np.transpose(FTCP_, (1, 0, 2)) 82 | 83 | return FTCP --------------------------------------------------------------------------------