# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/295ebf60-58e9-4d4e-8d14-3be5f646cc6a/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Cd4Sb2I3 / Pa-3 (205) / materials id 29044](https://mdr.nims.go.jp/datasets/a5141319-4a8d-41b0-8d41-7d3c4479cee6) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.535364840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.535364840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.535364840000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.029464190000000, 0.017233000000000, 0.254726599999997 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.254726599999997, 0.029464190000000, 0.017233000000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.017233000000000, 0.254726599999997, 0.029464190000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.482767000000000, 0.745273400000003, 0.529464190000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.754726599999997, 0.470535810000000, 0.982767000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.982767000000000, 0.754726599999997, 0.470535810000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.245273400000003, 0.970535810000000, 0.517233000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.745273400000003, 0.529464190000000, 0.482767000000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.517233000000000, 0.245273400000003, 0.970535810000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.529464190000000, 0.482767000000000, 0.745273400000003 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.970535810000000, 0.517233000000000, 0.245273400000003 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.470535810000000, 0.982767000000000, 0.754726599999997 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.970535810000000, 0.982767000000000, 0.745273400000003 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.745273400000003, 0.970535810000000, 0.982767000000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.982767000000000, 0.745273400000003, 0.970535810000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.517233000000000, 0.254726599999997, 0.470535810000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.245273400000003, 0.529464190000000, 0.017233000000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.017233000000000, 0.245273400000003, 0.529464190000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.754726599999997, 0.029464190000000, 0.482767000000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.254726599999997, 0.470535810000000, 0.517233000000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.482767000000000, 0.754726599999997, 0.029464190000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.470535810000000, 0.517233000000000, 0.254726599999997 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.029464190000000, 0.482767000000000, 0.754726599999997 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.529464190000000, 0.017233000000000, 0.245273400000003 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.776773470000005, 0.223226529999995, 0.723226529999995 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.723226529999995, 0.776773470000005, 0.223226529999995 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.223226529999995, 0.723226529999995, 0.776773470000005 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.276773470000005, 0.276773470000005, 0.276773470000005 ] mass: 112.411000 - symbol: Cd # 29 coordinates: [ 0.223226529999995, 0.776773470000005, 0.276773470000005 ] mass: 112.411000 - symbol: Cd # 30 coordinates: [ 0.276773470000005, 0.223226529999995, 0.776773470000005 ] mass: 112.411000 - symbol: Cd # 31 coordinates: [ 0.776773470000005, 0.276773470000005, 0.223226529999995 ] mass: 112.411000 - symbol: Cd # 32 coordinates: [ 0.723226529999995, 0.723226529999995, 0.723226529999995 ] mass: 112.411000 - symbol: Sb # 33 coordinates: [ 0.893200000000000, 0.106800000000000, 0.606800000000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.606800000000000, 0.893200000000000, 0.106800000000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.106800000000000, 0.606800000000000, 0.893200000000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.393200000000000, 0.393200000000000, 0.393200000000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.106800000000000, 0.893200000000000, 0.393200000000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.393200000000000, 0.106800000000000, 0.893200000000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.893200000000000, 0.393200000000000, 0.106800000000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.606800000000000, 0.606800000000000, 0.606800000000000 ] mass: 121.760000 - symbol: Sb # 41 coordinates: [ 0.559077500000000, 0.059077500000000, 0.440922500000000 ] mass: 121.760000 - symbol: Sb # 42 coordinates: [ 0.440922500000000, 0.559077500000000, 0.059077500000000 ] mass: 121.760000 - symbol: Sb # 43 coordinates: [ 0.059077500000000, 0.440922500000000, 0.559077500000000 ] mass: 121.760000 - symbol: Sb # 44 coordinates: [ 0.940922500000000, 0.940922500000000, 0.940922500000000 ] mass: 121.760000 - symbol: Sb # 45 coordinates: [ 0.440922500000000, 0.940922500000000, 0.559077500000000 ] mass: 121.760000 - symbol: Sb # 46 coordinates: [ 0.559077500000000, 0.440922500000000, 0.940922500000000 ] mass: 121.760000 - symbol: Sb # 47 coordinates: [ 0.940922500000000, 0.559077500000000, 0.440922500000000 ] mass: 121.760000 - symbol: Sb # 48 coordinates: [ 0.059077500000000, 0.059077500000000, 0.059077500000000 ] mass: 121.760000 - symbol: I # 49 coordinates: [ 0.230914050000000, 0.182732910000001, 0.569074270000002 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.569074270000002, 0.230914050000000, 0.182732910000001 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.182732910000001, 0.569074270000002, 0.230914050000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.317267089999999, 0.430925729999998, 0.730914050000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.069074270000002, 0.269085950000000, 0.817267089999999 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.817267089999999, 0.069074270000002, 0.269085950000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.930925729999998, 0.769085950000000, 0.682732910000001 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.430925729999998, 0.730914050000000, 0.317267089999999 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.682732910000001, 0.930925729999998, 0.769085950000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.730914050000000, 0.317267089999999, 0.430925729999998 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.769085950000000, 0.682732910000001, 0.930925729999998 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.269085950000000, 0.817267089999999, 0.069074270000002 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.769085950000000, 0.817267089999999, 0.430925729999998 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.430925729999998, 0.769085950000000, 0.817267089999999 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.817267089999999, 0.430925729999998, 0.769085950000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.682732910000001, 0.569074270000002, 0.269085950000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.930925729999998, 0.730914050000000, 0.182732910000001 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.182732910000001, 0.930925729999998, 0.730914050000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.069074270000002, 0.230914050000000, 0.317267089999999 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.569074270000002, 0.269085950000000, 0.682732910000001 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.317267089999999, 0.069074270000002, 0.230914050000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.269085950000000, 0.682732910000001, 0.569074270000002 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.230914050000000, 0.317267089999999, 0.069074270000002 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.730914050000000, 0.182732910000001, 0.930925729999998 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.073880535310343, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.073880535310343, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073880535310343 ] # c*unit_cell: lattice: - [ 13.535364840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.535364840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.535364840000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.029464190000000, 0.017233000000000, 0.254726599999997 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.254726599999997, 0.029464190000000, 0.017233000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.017233000000000, 0.254726599999997, 0.029464190000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.482767000000000, 0.745273400000003, 0.529464190000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.754726599999997, 0.470535810000000, 0.982767000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.982767000000000, 0.754726599999997, 0.470535810000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.245273400000003, 0.970535810000000, 0.517233000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.745273400000003, 0.529464190000000, 0.482767000000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.517233000000000, 0.245273400000003, 0.970535810000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.529464190000000, 0.482767000000000, 0.745273400000003 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.970535810000000, 0.517233000000000, 0.245273400000003 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.470535810000000, 0.982767000000000, 0.754726599999997 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.970535810000000, 0.982767000000000, 0.745273400000003 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.745273400000003, 0.970535810000000, 0.982767000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.982767000000000, 0.745273400000003, 0.970535810000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.517233000000000, 0.254726599999997, 0.470535810000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.245273400000003, 0.529464190000000, 0.017233000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.017233000000000, 0.245273400000003, 0.529464190000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.754726599999997, 0.029464190000000, 0.482767000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.254726599999997, 0.470535810000000, 0.517233000000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.482767000000000, 0.754726599999997, 0.029464190000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.470535810000000, 0.517233000000000, 0.254726599999997 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.029464190000000, 0.482767000000000, 0.754726599999997 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.529464190000000, 0.017233000000000, 0.245273400000003 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.776773470000005, 0.223226529999995, 0.723226529999995 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.723226529999995, 0.776773470000005, 0.223226529999995 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.223226529999995, 0.723226529999995, 0.776773470000005 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.276773470000005, 0.276773470000005, 0.276773470000005 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.223226529999995, 0.776773470000005, 0.276773470000005 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.276773470000005, 0.223226529999995, 0.776773470000005 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.776773470000005, 0.276773470000005, 0.223226529999995 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.723226529999995, 0.723226529999995, 0.723226529999995 ] mass: 112.411000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.893200000000000, 0.106800000000000, 0.606800000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.606800000000000, 0.893200000000000, 0.106800000000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.106800000000000, 0.606800000000000, 0.893200000000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.393200000000000, 0.393200000000000, 0.393200000000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.106800000000000, 0.893200000000000, 0.393200000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.393200000000000, 0.106800000000000, 0.893200000000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.893200000000000, 0.393200000000000, 0.106800000000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.606800000000000, 0.606800000000000, 0.606800000000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.559077500000000, 0.059077500000000, 0.440922500000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.440922500000000, 0.559077500000000, 0.059077500000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.059077500000000, 0.440922500000000, 0.559077500000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.940922500000000, 0.940922500000000, 0.940922500000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.440922500000000, 0.940922500000000, 0.559077500000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.559077500000000, 0.440922500000000, 0.940922500000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.940922500000000, 0.559077500000000, 0.440922500000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.059077500000000, 0.059077500000000, 0.059077500000000 ] mass: 121.760000 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.230914050000000, 0.182732910000001, 0.569074270000002 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.569074270000002, 0.230914050000000, 0.182732910000001 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.182732910000001, 0.569074270000002, 0.230914050000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.317267089999999, 0.430925729999998, 0.730914050000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.069074270000002, 0.269085950000000, 0.817267089999999 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.817267089999999, 0.069074270000002, 0.269085950000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.930925729999998, 0.769085950000000, 0.682732910000001 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.430925729999998, 0.730914050000000, 0.317267089999999 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.682732910000001, 0.930925729999998, 0.769085950000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.730914050000000, 0.317267089999999, 0.430925729999998 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.769085950000000, 0.682732910000001, 0.930925729999998 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.269085950000000, 0.817267089999999, 0.069074270000002 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.769085950000000, 0.817267089999999, 0.430925729999998 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.430925729999998, 0.769085950000000, 0.817267089999999 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.817267089999999, 0.430925729999998, 0.769085950000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.682732910000001, 0.569074270000002, 0.269085950000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.930925729999998, 0.730914050000000, 0.182732910000001 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.182732910000001, 0.930925729999998, 0.730914050000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.069074270000002, 0.230914050000000, 0.317267089999999 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.569074270000002, 0.269085950000000, 0.682732910000001 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.317267089999999, 0.069074270000002, 0.230914050000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.269085950000000, 0.682732910000001, 0.569074270000002 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.230914050000000, 0.317267089999999, 0.069074270000002 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.730914050000000, 0.182732910000001, 0.930925729999998 ] mass: 126.904470 reduced_to: 72supercell: lattice: - [ 13.535364840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.535364840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.535364840000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.029464190000000, 0.017233000000000, 0.254726599999997 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.254726599999997, 0.029464190000000, 0.017233000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.017233000000000, 0.254726599999997, 0.029464190000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.482767000000000, 0.745273400000003, 0.529464190000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.754726599999997, 0.470535810000000, 0.982767000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.982767000000000, 0.754726599999997, 0.470535810000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.245273400000003, 0.970535810000000, 0.517233000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.745273400000003, 0.529464190000000, 0.482767000000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.517233000000000, 0.245273400000003, 0.970535810000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.529464190000000, 0.482767000000000, 0.745273400000003 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.970535810000000, 0.517233000000000, 0.245273400000003 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.470535810000000, 0.982767000000000, 0.754726599999997 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.970535810000000, 0.982767000000000, 0.745273400000003 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.745273400000003, 0.970535810000000, 0.982767000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.982767000000000, 0.745273400000003, 0.970535810000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.517233000000000, 0.254726599999997, 0.470535810000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.245273400000003, 0.529464190000000, 0.017233000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.017233000000000, 0.245273400000003, 0.529464190000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.754726599999997, 0.029464190000000, 0.482767000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.254726599999997, 0.470535810000000, 0.517233000000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.482767000000000, 0.754726599999997, 0.029464190000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.470535810000000, 0.517233000000000, 0.254726599999997 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.029464190000000, 0.482767000000000, 0.754726599999997 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.529464190000000, 0.017233000000000, 0.245273400000003 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.776773470000005, 0.223226529999995, 0.723226529999995 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.723226529999995, 0.776773470000005, 0.223226529999995 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.223226529999995, 0.723226529999995, 0.776773470000005 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.276773470000005, 0.276773470000005, 0.276773470000005 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.223226529999995, 0.776773470000005, 0.276773470000005 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.276773470000005, 0.223226529999995, 0.776773470000005 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.776773470000005, 0.276773470000005, 0.223226529999995 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.723226529999995, 0.723226529999995, 0.723226529999995 ] mass: 112.411000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.893200000000000, 0.106800000000000, 0.606800000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.606800000000000, 0.893200000000000, 0.106800000000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.106800000000000, 0.606800000000000, 0.893200000000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.393200000000000, 0.393200000000000, 0.393200000000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.106800000000000, 0.893200000000000, 0.393200000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.393200000000000, 0.106800000000000, 0.893200000000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.893200000000000, 0.393200000000000, 0.106800000000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.606800000000000, 0.606800000000000, 0.606800000000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.559077500000000, 0.059077500000000, 0.440922500000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.440922500000000, 0.559077500000000, 0.059077500000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.059077500000000, 0.440922500000000, 0.559077500000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.940922500000000, 0.940922500000000, 0.940922500000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.440922500000000, 0.940922500000000, 0.559077500000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.559077500000000, 0.440922500000000, 0.940922500000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.940922500000000, 0.559077500000000, 0.440922500000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.059077500000000, 0.059077500000000, 0.059077500000000 ] mass: 121.760000 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.230914050000000, 0.182732910000001, 0.569074270000002 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.569074270000002, 0.230914050000000, 0.182732910000001 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.182732910000001, 0.569074270000002, 0.230914050000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.317267089999999, 0.430925729999998, 0.730914050000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.069074270000002, 0.269085950000000, 0.817267089999999 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.817267089999999, 0.069074270000002, 0.269085950000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.930925729999998, 0.769085950000000, 0.682732910000001 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.430925729999998, 0.730914050000000, 0.317267089999999 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.682732910000001, 0.930925729999998, 0.769085950000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.730914050000000, 0.317267089999999, 0.430925729999998 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.769085950000000, 0.682732910000001, 0.930925729999998 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.269085950000000, 0.817267089999999, 0.069074270000002 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.769085950000000, 0.817267089999999, 0.430925729999998 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.430925729999998, 0.769085950000000, 0.817267089999999 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.817267089999999, 0.430925729999998, 0.769085950000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.682732910000001, 0.569074270000002, 0.269085950000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.930925729999998, 0.730914050000000, 0.182732910000001 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.182732910000001, 0.930925729999998, 0.730914050000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.069074270000002, 0.230914050000000, 0.317267089999999 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.569074270000002, 0.269085950000000, 0.682732910000001 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.317267089999999, 0.069074270000002, 0.230914050000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.269085950000000, 0.682732910000001, 0.569074270000002 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.230914050000000, 0.317267089999999, 0.069074270000002 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.730914050000000, 0.182732910000001, 0.930925729999998 ] mass: 126.904470 reduced_to: 72nac: born_effective_charge: - # 1 (Cd) - [ 1.713162089999999, -0.534787170000000, 0.188641310000000 ] - [ -0.596021620000000, 1.900052299999999, -0.581136500000000 ] - [ -0.134000360000000, -0.129554380000000, 2.185116450000000 ] - # 2 (Cd) - [ 2.185116450000000, -0.134000360000000, -0.129554380000000 ] - [ 0.188641310000000, 1.713162089999999, -0.534787170000000 ] - [ -0.581136500000000, -0.596021620000000, 1.900052299999999 ] - # 3 (Cd) - [ 1.900052299999999, -0.581136500000000, -0.596021620000000 ] - [ -0.129554380000000, 2.185116450000000, -0.134000360000000 ] - [ -0.534787170000000, 0.188641310000000, 1.713162089999999 ] - # 4 (Cd) - [ 1.900052299999999, -0.581136500000000, 0.596021620000000 ] - [ -0.129554380000000, 2.185116450000000, 0.134000360000000 ] - [ 0.534787170000000, -0.188641310000000, 1.713162089999999 ] - # 5 (Cd) - [ 2.185116450000000, 0.134000360000000, 0.129554380000000 ] - [ -0.188641310000000, 1.713162089999999, -0.534787170000000 ] - [ 0.581136500000000, -0.596021620000000, 1.900052299999999 ] - # 6 (Cd) - [ 1.900052299999999, 0.581136500000000, -0.596021620000000 ] - [ 0.129554380000000, 2.185116450000000, 0.134000360000000 ] - [ -0.534787170000000, -0.188641310000000, 1.713162089999999 ] - # 7 (Cd) - [ 2.185116450000000, -0.134000360000000, 0.129554380000000 ] - [ 0.188641310000000, 1.713162089999999, 0.534787170000000 ] - [ 0.581136500000000, 0.596021620000000, 1.900052299999999 ] - # 8 (Cd) - [ 2.185116450000000, 0.134000360000000, -0.129554380000000 ] - [ -0.188641310000000, 1.713162089999999, 0.534787170000000 ] - [ -0.581136500000000, 0.596021620000000, 1.900052299999999 ] - # 9 (Cd) - [ 1.900052299999999, 0.581136500000000, 0.596021620000000 ] - [ 0.129554380000000, 2.185116450000000, -0.134000360000000 ] - [ 0.534787170000000, 0.188641310000000, 1.713162089999999 ] - # 10 (Cd) - [ 1.713162089999999, 0.534787170000000, -0.188641310000000 ] - [ 0.596021620000000, 1.900052299999999, -0.581136500000000 ] - [ 0.134000360000000, -0.129554380000000, 2.185116450000000 ] - # 11 (Cd) - [ 1.713162089999999, 0.534787170000000, 0.188641310000000 ] - [ 0.596021620000000, 1.900052299999999, 0.581136500000000 ] - [ -0.134000360000000, 0.129554380000000, 2.185116450000000 ] - # 12 (Cd) - [ 1.713162089999999, -0.534787170000000, -0.188641310000000 ] - [ -0.596021620000000, 1.900052299999999, 0.581136500000000 ] - [ 0.134000360000000, 0.129554380000000, 2.185116450000000 ] - # 13 (Cd) - [ 1.713162089999999, -0.534787170000000, 0.188641310000000 ] - [ -0.596021620000000, 1.900052299999999, -0.581136500000000 ] - [ -0.134000360000000, -0.129554380000000, 2.185116450000000 ] - # 14 (Cd) - [ 2.185116450000000, -0.134000360000000, -0.129554380000000 ] - [ 0.188641310000000, 1.713162089999999, -0.534787170000000 ] - [ -0.581136500000000, -0.596021620000000, 1.900052299999999 ] - # 15 (Cd) - [ 1.900052299999999, -0.581136500000000, -0.596021620000000 ] - [ -0.129554380000000, 2.185116450000000, -0.134000360000000 ] - [ -0.534787170000000, 0.188641310000000, 1.713162089999999 ] - # 16 (Cd) - [ 1.900052299999999, -0.581136500000000, 0.596021620000000 ] - [ -0.129554380000000, 2.185116450000000, 0.134000360000000 ] - [ 0.534787170000000, -0.188641310000000, 1.713162089999999 ] - # 17 (Cd) - [ 2.185116450000000, 0.134000360000000, 0.129554380000000 ] - [ -0.188641310000000, 1.713162089999999, -0.534787170000000 ] - [ 0.581136500000000, -0.596021620000000, 1.900052299999999 ] - # 18 (Cd) - [ 1.900052299999999, 0.581136500000000, -0.596021620000000 ] - [ 0.129554380000000, 2.185116450000000, 0.134000360000000 ] - [ -0.534787170000000, -0.188641310000000, 1.713162089999999 ] - # 19 (Cd) - [ 2.185116450000000, -0.134000360000000, 0.129554380000000 ] - [ 0.188641310000000, 1.713162089999999, 0.534787170000000 ] - [ 0.581136500000000, 0.596021620000000, 1.900052299999999 ] - # 20 (Cd) - [ 2.185116450000000, 0.134000360000000, -0.129554380000000 ] - [ -0.188641310000000, 1.713162089999999, 0.534787170000000 ] - [ -0.581136500000000, 0.596021620000000, 1.900052299999999 ] - # 21 (Cd) - [ 1.900052299999999, 0.581136500000000, 0.596021620000000 ] - [ 0.129554380000000, 2.185116450000000, -0.134000360000000 ] - [ 0.534787170000000, 0.188641310000000, 1.713162089999999 ] - # 22 (Cd) - [ 1.713162089999999, 0.534787170000000, -0.188641310000000 ] - [ 0.596021620000000, 1.900052299999999, -0.581136500000000 ] - [ 0.134000360000000, -0.129554380000000, 2.185116450000000 ] - # 23 (Cd) - [ 1.713162089999999, 0.534787170000000, 0.188641310000000 ] - [ 0.596021620000000, 1.900052299999999, 0.581136500000000 ] - [ -0.134000360000000, 0.129554380000000, 2.185116450000000 ] - # 24 (Cd) - [ 1.713162089999999, -0.534787170000000, -0.188641310000000 ] - [ -0.596021620000000, 1.900052299999999, 0.581136500000000 ] - [ 0.134000360000000, 0.129554380000000, 2.185116450000000 ] - # 25 (Cd) - [ 2.107744420000000, -0.013840670000000, -0.261055830000000 ] - [ -0.261055830000000, 2.107744420000000, 0.013840670000000 ] - [ -0.013840670000000, 0.261055830000000, 2.107744420000000 ] - # 26 (Cd) - [ 2.107744420000000, -0.013840670000000, 0.261055830000000 ] - [ -0.261055830000000, 2.107744420000000, -0.013840670000000 ] - [ 0.013840670000000, -0.261055830000000, 2.107744420000000 ] - # 27 (Cd) - [ 2.107744420000000, 0.013840670000000, -0.261055830000000 ] - [ 0.261055830000000, 2.107744420000000, -0.013840670000000 ] - [ -0.013840670000000, -0.261055830000000, 2.107744420000000 ] - # 28 (Cd) - [ 2.107744420000000, 0.013840670000000, 0.261055830000000 ] - [ 0.261055830000000, 2.107744420000000, 0.013840670000000 ] - [ 0.013840670000000, 0.261055830000000, 2.107744420000000 ] - # 29 (Cd) - [ 2.107744420000000, -0.013840670000000, -0.261055830000000 ] - [ -0.261055830000000, 2.107744420000000, 0.013840670000000 ] - [ -0.013840670000000, 0.261055830000000, 2.107744420000000 ] - # 30 (Cd) - [ 2.107744420000000, -0.013840670000000, 0.261055830000000 ] - [ -0.261055830000000, 2.107744420000000, -0.013840670000000 ] - [ 0.013840670000000, -0.261055830000000, 2.107744420000000 ] - # 31 (Cd) - [ 2.107744420000000, 0.013840670000000, -0.261055830000000 ] - [ 0.261055830000000, 2.107744420000000, -0.013840670000000 ] - [ -0.013840670000000, -0.261055830000000, 2.107744420000000 ] - # 32 (Cd) - [ 2.107744420000000, 0.013840670000000, 0.261055830000000 ] - [ 0.261055830000000, 2.107744420000000, 0.013840670000000 ] - [ 0.013840670000000, 0.261055830000000, 2.107744420000000 ] - # 33 (Sb) - [ -1.130826060000001, -0.273607590000000, -0.135995170000000 ] - [ -0.135995170000000, -1.130826060000001, 0.273607590000000 ] - [ -0.273607590000000, 0.135995170000000, -1.130826060000001 ] - # 34 (Sb) - [ -1.130826060000001, -0.273607590000000, 0.135995170000000 ] - [ -0.135995170000000, -1.130826060000001, -0.273607590000000 ] - [ 0.273607590000000, -0.135995170000000, -1.130826060000001 ] - # 35 (Sb) - [ -1.130826060000001, 0.273607590000000, -0.135995170000000 ] - [ 0.135995170000000, -1.130826060000001, -0.273607590000000 ] - [ -0.273607590000000, -0.135995170000000, -1.130826060000001 ] - # 36 (Sb) - [ -1.130826060000001, 0.273607590000000, 0.135995170000000 ] - [ 0.135995170000000, -1.130826060000001, 0.273607590000000 ] - [ 0.273607590000000, 0.135995170000000, -1.130826060000001 ] - # 37 (Sb) - [ -1.130826060000001, -0.273607590000000, -0.135995170000000 ] - [ -0.135995170000000, -1.130826060000001, 0.273607590000000 ] - [ -0.273607590000000, 0.135995170000000, -1.130826060000001 ] - # 38 (Sb) - [ -1.130826060000001, -0.273607590000000, 0.135995170000000 ] - [ -0.135995170000000, -1.130826060000001, -0.273607590000000 ] - [ 0.273607590000000, -0.135995170000000, -1.130826060000001 ] - # 39 (Sb) - [ -1.130826060000001, 0.273607590000000, -0.135995170000000 ] - [ 0.135995170000000, -1.130826060000001, -0.273607590000000 ] - [ -0.273607590000000, -0.135995170000000, -1.130826060000001 ] - # 40 (Sb) - [ -1.130826060000001, 0.273607590000000, 0.135995170000000 ] - [ 0.135995170000000, -1.130826060000001, 0.273607590000000 ] - [ 0.273607590000000, 0.135995170000000, -1.130826060000001 ] - # 41 (Sb) - [ -1.051495350000001, 0.571213270000000, -0.473309590000000 ] - [ 0.473309590000000, -1.051495350000001, -0.571213270000000 ] - [ -0.571213270000000, -0.473309590000000, -1.051495350000001 ] - # 42 (Sb) - [ -1.051495350000001, -0.571213270000000, -0.473309590000000 ] - [ -0.473309590000000, -1.051495350000001, 0.571213270000000 ] - [ -0.571213270000000, 0.473309590000000, -1.051495350000001 ] - # 43 (Sb) - [ -1.051495350000001, -0.571213270000000, 0.473309590000000 ] - [ -0.473309590000000, -1.051495350000001, -0.571213270000000 ] - [ 0.571213270000000, -0.473309590000000, -1.051495350000001 ] - # 44 (Sb) - [ -1.051495350000001, 0.571213270000000, 0.473309590000000 ] - [ 0.473309590000000, -1.051495350000001, 0.571213270000000 ] - [ 0.571213270000000, 0.473309590000000, -1.051495350000001 ] - # 45 (Sb) - [ -1.051495350000001, 0.571213270000000, -0.473309590000000 ] - [ 0.473309590000000, -1.051495350000001, -0.571213270000000 ] - [ -0.571213270000000, -0.473309590000000, -1.051495350000001 ] - # 46 (Sb) - [ -1.051495350000001, -0.571213270000000, -0.473309590000000 ] - [ -0.473309590000000, -1.051495350000001, 0.571213270000000 ] - [ -0.571213270000000, 0.473309590000000, -1.051495350000001 ] - # 47 (Sb) - [ -1.051495350000001, -0.571213270000000, 0.473309590000000 ] - [ -0.473309590000000, -1.051495350000001, -0.571213270000000 ] - [ 0.571213270000000, -0.473309590000000, -1.051495350000001 ] - # 48 (Sb) - [ -1.051495350000001, 0.571213270000000, 0.473309590000000 ] - [ 0.473309590000000, -1.051495350000001, 0.571213270000000 ] - [ 0.571213270000000, 0.473309590000000, -1.051495350000001 ] - # 49 (I) - [ -1.885041910000000, 0.377401100000000, -0.285537150000000 ] - [ 0.371418200000000, -1.943629910000000, -0.462573870000000 ] - [ -0.234425950000000, -0.381132580000000, -1.895082030000000 ] - # 50 (I) - [ -1.895082030000000, -0.234425950000000, -0.381132580000000 ] - [ -0.285537150000000, -1.885041910000000, 0.377401100000000 ] - [ -0.462573870000000, 0.371418200000000, -1.943629910000000 ] - # 51 (I) - [ -1.943629910000000, -0.462573870000000, 0.371418200000000 ] - [ -0.381132580000000, -1.895082030000000, -0.234425950000000 ] - [ 0.377401100000000, -0.285537150000000, -1.885041910000000 ] - # 52 (I) - [ -1.943629910000000, -0.462573870000000, -0.371418200000000 ] - [ -0.381132580000000, -1.895082030000000, 0.234425950000000 ] - [ -0.377401100000000, 0.285537150000000, -1.885041910000000 ] - # 53 (I) - [ -1.895082030000000, 0.234425950000000, 0.381132580000000 ] - [ 0.285537150000000, -1.885041910000000, 0.377401100000000 ] - [ 0.462573870000000, 0.371418200000000, -1.943629910000000 ] - # 54 (I) - [ -1.943629910000000, 0.462573870000000, 0.371418200000000 ] - [ 0.381132580000000, -1.895082030000000, 0.234425950000000 ] - [ 0.377401100000000, 0.285537150000000, -1.885041910000000 ] - # 55 (I) - [ -1.895082030000000, -0.234425950000000, 0.381132580000000 ] - [ -0.285537150000000, -1.885041910000000, -0.377401100000000 ] - [ 0.462573870000000, -0.371418200000000, -1.943629910000000 ] - # 56 (I) - [ -1.895082030000000, 0.234425950000000, -0.381132580000000 ] - [ 0.285537150000000, -1.885041910000000, -0.377401100000000 ] - [ -0.462573870000000, -0.371418200000000, -1.943629910000000 ] - # 57 (I) - [ -1.943629910000000, 0.462573870000000, -0.371418200000000 ] - [ 0.381132580000000, -1.895082030000000, -0.234425950000000 ] - [ -0.377401100000000, -0.285537150000000, -1.885041910000000 ] - # 58 (I) - [ -1.885041910000000, -0.377401100000000, 0.285537150000000 ] - [ -0.371418200000000, -1.943629910000000, -0.462573870000000 ] - [ 0.234425950000000, -0.381132580000000, -1.895082030000000 ] - # 59 (I) - [ -1.885041910000000, -0.377401100000000, -0.285537150000000 ] - [ -0.371418200000000, -1.943629910000000, 0.462573870000000 ] - [ -0.234425950000000, 0.381132580000000, -1.895082030000000 ] - # 60 (I) - [ -1.885041910000000, 0.377401100000000, 0.285537150000000 ] - [ 0.371418200000000, -1.943629910000000, 0.462573870000000 ] - [ 0.234425950000000, 0.381132580000000, -1.895082030000000 ] - # 61 (I) - [ -1.885041910000000, 0.377401100000000, -0.285537150000000 ] - [ 0.371418200000000, -1.943629910000000, -0.462573870000000 ] - [ -0.234425950000000, -0.381132580000000, -1.895082030000000 ] - # 62 (I) - [ -1.895082030000000, -0.234425950000000, -0.381132580000000 ] - [ -0.285537150000000, -1.885041910000000, 0.377401100000000 ] - [ -0.462573870000000, 0.371418200000000, -1.943629910000000 ] - # 63 (I) - [ -1.943629910000000, -0.462573870000000, 0.371418200000000 ] - [ -0.381132580000000, -1.895082030000000, -0.234425950000000 ] - [ 0.377401100000000, -0.285537150000000, -1.885041910000000 ] - # 64 (I) - [ -1.943629910000000, -0.462573870000000, -0.371418200000000 ] - [ -0.381132580000000, -1.895082030000000, 0.234425950000000 ] - [ -0.377401100000000, 0.285537150000000, -1.885041910000000 ] - # 65 (I) - [ -1.895082030000000, 0.234425950000000, 0.381132580000000 ] - [ 0.285537150000000, -1.885041910000000, 0.377401100000000 ] - [ 0.462573870000000, 0.371418200000000, -1.943629910000000 ] - # 66 (I) - [ -1.943629910000000, 0.462573870000000, 0.371418200000000 ] - [ 0.381132580000000, -1.895082030000000, 0.234425950000000 ] - [ 0.377401100000000, 0.285537150000000, -1.885041910000000 ] - # 67 (I) - [ -1.895082030000000, -0.234425950000000, 0.381132580000000 ] - [ -0.285537150000000, -1.885041910000000, -0.377401100000000 ] - [ 0.462573870000000, -0.371418200000000, -1.943629910000000 ] - # 68 (I) - [ -1.895082030000000, 0.234425950000000, -0.381132580000000 ] - [ 0.285537150000000, -1.885041910000000, -0.377401100000000 ] - [ -0.462573870000000, -0.371418200000000, -1.943629910000000 ] - # 69 (I) - [ -1.943629910000000, 0.462573870000000, -0.371418200000000 ] - [ 0.381132580000000, -1.895082030000000, -0.234425950000000 ] - [ -0.377401100000000, -0.285537150000000, -1.885041910000000 ] - # 70 (I) - [ -1.885041910000000, -0.377401100000000, 0.285537150000000 ] - [ -0.371418200000000, -1.943629910000000, -0.462573870000000 ] - [ 0.234425950000000, -0.381132580000000, -1.895082030000000 ] - # 71 (I) - [ -1.885041910000000, -0.377401100000000, -0.285537150000000 ] - [ -0.371418200000000, -1.943629910000000, 0.462573870000000 ] - [ -0.234425950000000, 0.381132580000000, -1.895082030000000 ] - # 72 (I) - [ -1.885041910000000, 0.377401100000000, 0.285537150000000 ] - [ 0.371418200000000, -1.943629910000000, 0.462573870000000 ] - [ 0.234425950000000, 0.381132580000000, -1.895082030000000 ] dielectric_constant: - [ 9.328439989999994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.328439989999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.328439989999994 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0111367975316399, -0.0103092106318194, -0.0258784063823111 ] - [ -0.0233583975238538, 0.0165121772351770, -0.0090406453349151 ] - [ 0.0108094257085779, -0.0279653986358644, 0.0010453683503559 ] - [ 0.0099883903691042, 0.0272773907342729, -0.0074950658812442 ] - 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