# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e89d3de6-c299-4900-b42a-6ab63a817e0d/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 Al5CuS8 / F-43m (216) / materials id 35267](https://mdr.nims.go.jp/datasets/3e3f1aac-2808-436d-886e-7884127813ec) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.955462669999999, 4.955462669999999 ] # a - [ 4.955462669999999, 0.000000000000000, 4.955462669999999 ] # b - [ 4.955462669999999, 4.955462669999999, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.868405519892533, 0.868405519892533, 0.394783440322401 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.868405519892533, 0.868405519892533, 0.868405519892533 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.868405519892533, 0.394783440322401, 0.868405519892533 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.394783440322401, 0.868405519892533, 0.868405519892533 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: S # 7 coordinates: [ 0.107094959358326, 0.630968346880558, 0.630968346880558 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.630968346880559, 0.107094959358325, 0.630968346880559 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.630968346880558, 0.630968346880558, 0.630968346880560 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.630968346880558, 0.630968346880558, 0.107094959358326 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.116376695066291, 0.116376695066293, 0.650869914801125 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.116376695066292, 0.116376695066292, 0.116376695066292 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.116376695066291, 0.650869914801125, 0.116376695066293 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.650869914801124, 0.116376695066292, 0.116376695066292 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.100898752204706, 0.100898752204706, 0.100898752204706 ] # a* - [ 0.100898752204706, -0.100898752204706, 0.100898752204706 ] # b* - [ 0.100898752204706, 0.100898752204706, -0.100898752204706 ] # c*unit_cell: lattice: - [ 9.910925339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.910925339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.910925339999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.131594480107467, 0.131594480107467, 0.868405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.368405519892533, 0.368405519892533, 0.868405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.131594480107467, 0.368405519892533, 0.631594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.368405519892533, 0.131594480107467, 0.631594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.131594480107467, 0.631594480107467, 0.368405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.368405519892533, 0.868405519892533, 0.368405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.131594480107467, 0.868405519892533, 0.131594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.368405519892533, 0.631594480107467, 0.131594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.631594480107467, 0.131594480107467, 0.368405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.868405519892533, 0.368405519892533, 0.368405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.631594480107467, 0.368405519892533, 0.131594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.868405519892533, 0.131594480107467, 0.131594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.631594480107467, 0.631594480107467, 0.868405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.868405519892533, 0.868405519892533, 0.868405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.631594480107467, 0.868405519892533, 0.631594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.868405519892533, 0.631594480107467, 0.631594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.630968346880558, 0.869031653119442, 0.869031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.369031653119442, 0.130968346880559, 0.869031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.130968346880559, 0.130968346880559, 0.630968346880558 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.869031653119442, 0.869031653119442, 0.630968346880558 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.383623304933709, 0.883623304933708, 0.616376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.116376695066292, 0.616376695066292, 0.616376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.383623304933709, 0.616376695066292, 0.883623304933708 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.116376695066292, 0.883623304933708, 0.883623304933708 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.630968346880558, 0.369031653119442, 0.369031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.369031653119442, 0.630968346880558, 0.369031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.130968346880559, 0.630968346880558, 0.130968346880559 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.869031653119442, 0.369031653119442, 0.130968346880559 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.383623304933709, 0.383623304933709, 0.116376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 38 coordinates: [ 0.116376695066292, 0.116376695066292, 0.116376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 39 coordinates: [ 0.383623304933709, 0.116376695066292, 0.383623304933709 ] mass: 32.065000 reduced_to: 31 - symbol: S # 40 coordinates: [ 0.116376695066292, 0.383623304933709, 0.383623304933709 ] mass: 32.065000 reduced_to: 32 - symbol: S # 41 coordinates: [ 0.130968346880559, 0.869031653119442, 0.369031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.869031653119442, 0.130968346880559, 0.369031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.630968346880558, 0.130968346880559, 0.130968346880559 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.369031653119442, 0.869031653119442, 0.130968346880559 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.883623304933708, 0.883623304933708, 0.116376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.616376695066292, 0.616376695066292, 0.116376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.883623304933708, 0.616376695066292, 0.383623304933709 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.616376695066292, 0.883623304933708, 0.383623304933709 ] mass: 32.065000 reduced_to: 32 - symbol: S # 49 coordinates: [ 0.130968346880559, 0.369031653119442, 0.869031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.869031653119442, 0.630968346880558, 0.869031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 51 coordinates: [ 0.630968346880558, 0.630968346880558, 0.630968346880558 ] mass: 32.065000 reduced_to: 27 - symbol: S # 52 coordinates: [ 0.369031653119442, 0.369031653119442, 0.630968346880558 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.883623304933708, 0.383623304933709, 0.616376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.616376695066292, 0.116376695066292, 0.616376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 55 coordinates: [ 0.883623304933708, 0.116376695066292, 0.883623304933708 ] mass: 32.065000 reduced_to: 31 - symbol: S # 56 coordinates: [ 0.616376695066292, 0.383623304933709, 0.883623304933708 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 9.910925339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.910925339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.910925339999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.131594480107467, 0.131594480107467, 0.868405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.368405519892533, 0.368405519892533, 0.868405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.131594480107467, 0.368405519892533, 0.631594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.368405519892533, 0.131594480107467, 0.631594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.131594480107467, 0.631594480107467, 0.368405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.368405519892533, 0.868405519892533, 0.368405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.131594480107467, 0.868405519892533, 0.131594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.368405519892533, 0.631594480107467, 0.131594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.631594480107467, 0.131594480107467, 0.368405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.868405519892533, 0.368405519892533, 0.368405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.631594480107467, 0.368405519892533, 0.131594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.868405519892533, 0.131594480107467, 0.131594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.631594480107467, 0.631594480107467, 0.868405519892533 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.868405519892533, 0.868405519892533, 0.868405519892533 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.631594480107467, 0.868405519892533, 0.631594480107467 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.868405519892533, 0.631594480107467, 0.631594480107467 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.630968346880558, 0.869031653119442, 0.869031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.369031653119442, 0.130968346880559, 0.869031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.130968346880559, 0.130968346880559, 0.630968346880558 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.869031653119442, 0.869031653119442, 0.630968346880558 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.383623304933709, 0.883623304933708, 0.616376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.116376695066292, 0.616376695066292, 0.616376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.383623304933709, 0.616376695066292, 0.883623304933708 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.116376695066292, 0.883623304933708, 0.883623304933708 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.630968346880558, 0.369031653119442, 0.369031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.369031653119442, 0.630968346880558, 0.369031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.130968346880559, 0.630968346880558, 0.130968346880559 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.869031653119442, 0.369031653119442, 0.130968346880559 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.383623304933709, 0.383623304933709, 0.116376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 38 coordinates: [ 0.116376695066292, 0.116376695066292, 0.116376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 39 coordinates: [ 0.383623304933709, 0.116376695066292, 0.383623304933709 ] mass: 32.065000 reduced_to: 31 - symbol: S # 40 coordinates: [ 0.116376695066292, 0.383623304933709, 0.383623304933709 ] mass: 32.065000 reduced_to: 32 - symbol: S # 41 coordinates: [ 0.130968346880559, 0.869031653119442, 0.369031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.869031653119442, 0.130968346880559, 0.369031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.630968346880558, 0.130968346880559, 0.130968346880559 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.369031653119442, 0.869031653119442, 0.130968346880559 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.883623304933708, 0.883623304933708, 0.116376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.616376695066292, 0.616376695066292, 0.116376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.883623304933708, 0.616376695066292, 0.383623304933709 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.616376695066292, 0.883623304933708, 0.383623304933709 ] mass: 32.065000 reduced_to: 32 - symbol: S # 49 coordinates: [ 0.130968346880559, 0.369031653119442, 0.869031653119442 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.869031653119442, 0.630968346880558, 0.869031653119442 ] mass: 32.065000 reduced_to: 26 - symbol: S # 51 coordinates: [ 0.630968346880558, 0.630968346880558, 0.630968346880558 ] mass: 32.065000 reduced_to: 27 - symbol: S # 52 coordinates: [ 0.369031653119442, 0.369031653119442, 0.630968346880558 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.883623304933708, 0.383623304933709, 0.616376695066292 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.616376695066292, 0.116376695066292, 0.616376695066292 ] mass: 32.065000 reduced_to: 30 - symbol: S # 55 coordinates: [ 0.883623304933708, 0.116376695066292, 0.883623304933708 ] mass: 32.065000 reduced_to: 31 - symbol: S # 56 coordinates: [ 0.616376695066292, 0.383623304933709, 0.883623304933708 ] mass: 32.065000 reduced_to: 32nac: born_effective_charge: - # 1 (Al) - [ 3.044541732857142, 0.275732560000001, -0.275732560000001 ] - [ 0.275732560000001, 3.044541732857142, -0.275732560000001 ] - [ -0.275732560000001, -0.275732560000001, 3.044541732857142 ] - # 2 (Al) - [ 3.044541732857142, 0.275732560000001, 0.275732560000001 ] - [ 0.275732560000001, 3.044541732857142, 0.275732560000001 ] - [ 0.275732560000001, 0.275732560000001, 3.044541732857142 ] - # 3 (Al) - [ 3.044541732857142, -0.275732560000001, 0.275732560000001 ] - [ -0.275732560000001, 3.044541732857142, -0.275732560000001 ] - [ 0.275732560000001, -0.275732560000001, 3.044541732857142 ] - # 4 (Al) - [ 3.044541732857142, -0.275732560000001, -0.275732560000001 ] - [ -0.275732560000001, 3.044541732857142, 0.275732560000001 ] - [ -0.275732560000001, 0.275732560000001, 3.044541732857142 ] - # 5 (Al) - [ 3.120633762857144, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.120633762857144, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.120633762857144 ] - # 6 (Cu) - [ 0.387022642857146, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.387022642857146, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.387022642857146 ] - # 7 (S) - [ -1.805081227142857, -0.022327400000000, -0.022327400000000 ] - [ -0.022327400000000, -1.805081227142857, 0.022327400000000 ] - [ -0.022327400000000, 0.022327400000000, -1.805081227142857 ] - # 8 (S) - [ -1.805081227142857, -0.022327400000000, 0.022327400000000 ] - [ -0.022327400000000, -1.805081227142857, -0.022327400000000 ] - [ 0.022327400000000, -0.022327400000000, -1.805081227142857 ] - # 9 (S) - [ -1.805081227142857, 0.022327400000000, 0.022327400000000 ] - [ 0.022327400000000, -1.805081227142857, 0.022327400000000 ] - [ 0.022327400000000, 0.022327400000000, -1.805081227142857 ] - # 10 (S) - [ -1.805081227142857, 0.022327400000000, -0.022327400000000 ] - [ 0.022327400000000, -1.805081227142857, -0.022327400000000 ] - [ -0.022327400000000, -0.022327400000000, -1.805081227142857 ] - # 11 (S) - [ -2.116374607142856, -0.363417439999999, 0.363417439999999 ] - [ -0.363417439999999, -2.116374607142856, 0.363417439999999 ] - [ 0.363417439999999, 0.363417439999999, -2.116374607142856 ] - # 12 (S) - [ -2.116374607142856, -0.363417439999999, -0.363417439999999 ] - [ -0.363417439999999, -2.116374607142856, -0.363417439999999 ] - [ -0.363417439999999, -0.363417439999999, -2.116374607142856 ] - # 13 (S) - [ -2.116374607142856, 0.363417439999999, -0.363417439999999 ] - [ 0.363417439999999, -2.116374607142856, 0.363417439999999 ] - [ -0.363417439999999, 0.363417439999999, -2.116374607142856 ] - # 14 (S) - [ -2.116374607142856, 0.363417439999999, 0.363417439999999 ] - [ 0.363417439999999, -2.116374607142856, -0.363417439999999 ] - [ 0.363417439999999, -0.363417439999999, -2.116374607142856 ] dielectric_constant: - [ 6.981086270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.981086270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.981086270000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - 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