# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/44968d5f-200c-4c15-bcf3-bfa84710f2d1/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 Lu2MgSe4 / Fd-3m (227) / materials id 10191](https://mdr.nims.go.jp/datasets/9fd4a33d-c501-467d-9017-f27321d1d253) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"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, 5.683712640000000, 5.683712640000000 ] # a - [ 5.683712640000000, 0.000000000000000, 5.683712640000000 ] # b - [ 5.683712640000000, 5.683712640000000, 0.000000000000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 - symbol: Se # 3 coordinates: [ 0.380961080083372, 0.857116759749882, 0.380961080083374 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.392883240250118, 0.869038919916628, 0.869038919916626 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.869038919916627, 0.392883240250119, 0.869038919916627 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.380961080083374, 0.380961080083372, 0.857116759749882 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.857116759749881, 0.380961080083373, 0.380961080083373 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.869038919916628, 0.869038919916626, 0.869038919916628 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.869038919916628, 0.869038919916626, 0.392883240250118 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.380961080083373, 0.380961080083373, 0.380961080083373 ] mass: 78.960000 - symbol: Lu # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 - symbol: Lu # 13 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ -0.087970668411554, 0.087970668411554, 0.087970668411554 ] # a* - [ 0.087970668411554, -0.087970668411554, 0.087970668411554 ] # b* - [ 0.087970668411554, 0.087970668411554, -0.087970668411554 ] # c*unit_cell: lattice: - [ 11.367425280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.367425280000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.367425280000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.119038919916628, 0.880961080083373, 0.619038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.369038919916627, 0.130961080083372, 0.630961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.130961080083373, 0.369038919916627, 0.630961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.619038919916627, 0.119038919916628, 0.880961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.880961080083373, 0.119038919916627, 0.619038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.369038919916627, 0.369038919916628, 0.869038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.130961080083372, 0.130961080083373, 0.869038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.380961080083373, 0.880961080083373, 0.880961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.119038919916628, 0.380961080083373, 0.119038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.369038919916627, 0.630961080083373, 0.130961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.130961080083373, 0.869038919916627, 0.130961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.619038919916627, 0.619038919916627, 0.380961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.880961080083373, 0.619038919916627, 0.119038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.369038919916627, 0.869038919916627, 0.369038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.130961080083372, 0.630961080083373, 0.369038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.380961080083373, 0.380961080083373, 0.380961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.619038919916627, 0.880961080083373, 0.119038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 26 coordinates: [ 0.869038919916627, 0.130961080083372, 0.130961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 27 coordinates: [ 0.630961080083373, 0.369038919916627, 0.130961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 28 coordinates: [ 0.119038919916627, 0.119038919916628, 0.380961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 29 coordinates: [ 0.380961080083373, 0.119038919916627, 0.119038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 30 coordinates: [ 0.869038919916627, 0.369038919916628, 0.369038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 31 coordinates: [ 0.630961080083373, 0.130961080083373, 0.369038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 32 coordinates: [ 0.880961080083373, 0.880961080083373, 0.380961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 33 coordinates: [ 0.619038919916627, 0.380961080083373, 0.619038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 34 coordinates: [ 0.869038919916627, 0.630961080083373, 0.630961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 35 coordinates: [ 0.630961080083373, 0.869038919916627, 0.630961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 36 coordinates: [ 0.119038919916627, 0.619038919916627, 0.880961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 37 coordinates: [ 0.380961080083373, 0.619038919916627, 0.619038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 38 coordinates: [ 0.869038919916627, 0.869038919916627, 0.869038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 39 coordinates: [ 0.630961080083373, 0.630961080083373, 0.869038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 40 coordinates: [ 0.880961080083373, 0.380961080083373, 0.880961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Lu # 41 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 42 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 43 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 44 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 45 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 48 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 49 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 50 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 51 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 52 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 53 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 54 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 55 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 56 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 44supercell: lattice: - [ 11.367425280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.367425280000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.367425280000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.119038919916628, 0.880961080083373, 0.619038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.369038919916627, 0.130961080083372, 0.630961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.130961080083373, 0.369038919916627, 0.630961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.619038919916627, 0.119038919916628, 0.880961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.880961080083373, 0.119038919916627, 0.619038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.369038919916627, 0.369038919916628, 0.869038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.130961080083372, 0.130961080083373, 0.869038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.380961080083373, 0.880961080083373, 0.880961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.119038919916628, 0.380961080083373, 0.119038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.369038919916627, 0.630961080083373, 0.130961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.130961080083373, 0.869038919916627, 0.130961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.619038919916627, 0.619038919916627, 0.380961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.880961080083373, 0.619038919916627, 0.119038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.369038919916627, 0.869038919916627, 0.369038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.130961080083372, 0.630961080083373, 0.369038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.380961080083373, 0.380961080083373, 0.380961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.619038919916627, 0.880961080083373, 0.119038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 26 coordinates: [ 0.869038919916627, 0.130961080083372, 0.130961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 27 coordinates: [ 0.630961080083373, 0.369038919916627, 0.130961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 28 coordinates: [ 0.119038919916627, 0.119038919916628, 0.380961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 29 coordinates: [ 0.380961080083373, 0.119038919916627, 0.119038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 30 coordinates: [ 0.869038919916627, 0.369038919916628, 0.369038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 31 coordinates: [ 0.630961080083373, 0.130961080083373, 0.369038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 32 coordinates: [ 0.880961080083373, 0.880961080083373, 0.380961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 33 coordinates: [ 0.619038919916627, 0.380961080083373, 0.619038919916627 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 34 coordinates: [ 0.869038919916627, 0.630961080083373, 0.630961080083373 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 35 coordinates: [ 0.630961080083373, 0.869038919916627, 0.630961080083373 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 36 coordinates: [ 0.119038919916627, 0.619038919916627, 0.880961080083373 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 37 coordinates: [ 0.380961080083373, 0.619038919916627, 0.619038919916627 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 38 coordinates: [ 0.869038919916627, 0.869038919916627, 0.869038919916627 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 39 coordinates: [ 0.630961080083373, 0.630961080083373, 0.869038919916627 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 40 coordinates: [ 0.880961080083373, 0.380961080083373, 0.880961080083373 ] mass: 78.960000 reduced_to: 16 - symbol: Lu # 41 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 42 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 43 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 44 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 45 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 48 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 49 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 50 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 51 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 52 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 53 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 54 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 55 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 56 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 44nac: born_effective_charge: - # 1 (Mg) - [ 2.457152499999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.457152499999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.457152499999999 ] - # 2 (Mg) - [ 2.457152499999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.457152499999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.457152499999999 ] - # 3 (Se) - [ -2.399229420000002, 0.070479730000000, -0.070479730000000 ] - [ 0.070479730000000, -2.399229420000002, 0.070479730000000 ] - [ -0.070479730000000, 0.070479730000000, -2.399229420000002 ] - # 4 (Se) - [ -2.399229420000002, 0.070479730000000, 0.070479730000000 ] - [ 0.070479730000000, -2.399229420000002, -0.070479730000000 ] - [ 0.070479730000000, -0.070479730000000, -2.399229420000002 ] - # 5 (Se) - [ -2.399229420000002, 0.070479730000000, -0.070479730000000 ] - [ 0.070479730000000, -2.399229420000002, 0.070479730000000 ] - [ -0.070479730000000, 0.070479730000000, -2.399229420000002 ] - # 6 (Se) - [ -2.399229420000002, -0.070479730000000, 0.070479730000000 ] - [ -0.070479730000000, -2.399229420000002, 0.070479730000000 ] - [ 0.070479730000000, 0.070479730000000, -2.399229420000002 ] - # 7 (Se) - [ -2.399229420000002, 0.070479730000000, 0.070479730000000 ] - [ 0.070479730000000, -2.399229420000002, -0.070479730000000 ] - [ 0.070479730000000, -0.070479730000000, -2.399229420000002 ] - # 8 (Se) - [ -2.399229420000002, -0.070479730000000, -0.070479730000000 ] - [ -0.070479730000000, -2.399229420000002, -0.070479730000000 ] - [ -0.070479730000000, -0.070479730000000, -2.399229420000002 ] - # 9 (Se) - [ -2.399229420000002, -0.070479730000000, 0.070479730000000 ] - [ -0.070479730000000, -2.399229420000002, 0.070479730000000 ] - [ 0.070479730000000, 0.070479730000000, -2.399229420000002 ] - # 10 (Se) - [ -2.399229420000002, -0.070479730000000, -0.070479730000000 ] - [ -0.070479730000000, -2.399229420000002, -0.070479730000000 ] - [ -0.070479730000000, -0.070479730000000, -2.399229420000002 ] - # 11 (Lu) - [ 3.569882590000005, -0.712037699999999, -0.712037699999999 ] - [ -0.712037699999999, 3.569882590000005, 0.712037699999999 ] - [ -0.712037699999999, 0.712037699999999, 3.569882590000005 ] - # 12 (Lu) - [ 3.569882590000005, 0.712037699999999, -0.712037699999999 ] - [ 0.712037699999999, 3.569882590000005, -0.712037699999999 ] - [ -0.712037699999999, -0.712037699999999, 3.569882590000005 ] - # 13 (Lu) - [ 3.569882590000005, 0.712037699999999, 0.712037699999999 ] - [ 0.712037699999999, 3.569882590000005, 0.712037699999999 ] - [ 0.712037699999999, 0.712037699999999, 3.569882590000005 ] - # 14 (Lu) - [ 3.569882590000005, -0.712037699999999, 0.712037699999999 ] - [ -0.712037699999999, 3.569882590000005, -0.712037699999999 ] - [ 0.712037699999999, -0.712037699999999, 3.569882590000005 ] dielectric_constant: - [ 6.446806779999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.446806779999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.446806779999997 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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