# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/d4936d02-be94-48df-b4d6-a9160cc10277/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 Dy2CdSe4 / Fd-3m (227) / materials id 570959](https://mdr.nims.go.jp/datasets/b639d483-dd8b-468f-8d7f-fa858b85fbe5) ## Fulltext phonopy: version: "2.44.0" 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, 5.803431440000000, 5.803431440000000 ] # a - [ 5.803431440000000, 0.000000000000000, 5.803431440000000 ] # b - [ 5.803431440000000, 5.803431440000000, 0.000000000000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Cd # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Se # 7 coordinates: [ 0.368553501257255, 0.368553501257255, 0.368553501257255 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.881446498742745, 0.881446498742745, 0.355660503771763 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.355660503771764, 0.881446498742744, 0.881446498742746 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.368553501257255, 0.894339496228235, 0.368553501257255 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.881446498742746, 0.355660503771764, 0.881446498742744 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.368553501257255, 0.368553501257255, 0.894339496228235 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.881446498742745, 0.881446498742745, 0.881446498742745 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.894339496228235, 0.368553501257255, 0.368553501257255 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.086155924330175, 0.086155924330175, 0.086155924330175 ] # a* - [ 0.086155924330175, -0.086155924330175, 0.086155924330175 ] # b* - [ 0.086155924330175, 0.086155924330175, -0.086155924330175 ] # c*unit_cell: lattice: - [ 11.606862880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.606862880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.606862880000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 7 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 8 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 9 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 11 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 13 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 15 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 16 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Cd # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.368553501257255, 0.868553501257255, 0.868553501257255 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.118553501257254, 0.118553501257254, 0.881446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.381446498742745, 0.118553501257255, 0.618553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.131446498742745, 0.868553501257255, 0.631446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.118553501257254, 0.381446498742745, 0.618553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.631446498742745, 0.131446498742745, 0.868553501257255 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.381446498742745, 0.381446498742745, 0.881446498742745 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.868553501257255, 0.131446498742745, 0.631446498742745 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.368553501257255, 0.368553501257254, 0.368553501257254 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.118553501257254, 0.618553501257254, 0.381446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.381446498742745, 0.618553501257255, 0.118553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.131446498742745, 0.368553501257254, 0.131446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.118553501257254, 0.881446498742745, 0.118553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.631446498742745, 0.631446498742745, 0.368553501257254 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.381446498742745, 0.881446498742745, 0.381446498742746 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.868553501257255, 0.631446498742745, 0.131446498742746 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.868553501257255, 0.868553501257255, 0.368553501257254 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.618553501257254, 0.118553501257254, 0.381446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.881446498742745, 0.118553501257255, 0.118553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.631446498742745, 0.868553501257255, 0.131446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.618553501257254, 0.381446498742745, 0.118553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.131446498742746, 0.131446498742745, 0.368553501257254 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.881446498742745, 0.381446498742745, 0.381446498742746 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.368553501257254, 0.131446498742745, 0.131446498742746 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.868553501257255, 0.368553501257254, 0.868553501257255 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.618553501257254, 0.618553501257254, 0.881446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.881446498742745, 0.618553501257255, 0.618553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.631446498742745, 0.368553501257254, 0.631446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.618553501257254, 0.881446498742745, 0.618553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.131446498742746, 0.631446498742745, 0.868553501257255 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.881446498742745, 0.881446498742745, 0.881446498742745 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.368553501257254, 0.631446498742745, 0.631446498742745 ] mass: 78.960000 reduced_to: 32supercell: lattice: - [ 11.606862880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.606862880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.606862880000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 7 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 8 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 9 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 11 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 13 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 15 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 16 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Cd # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.368553501257255, 0.868553501257255, 0.868553501257255 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.118553501257254, 0.118553501257254, 0.881446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.381446498742745, 0.118553501257255, 0.618553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.131446498742745, 0.868553501257255, 0.631446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.118553501257254, 0.381446498742745, 0.618553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.631446498742745, 0.131446498742745, 0.868553501257255 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.381446498742745, 0.381446498742745, 0.881446498742745 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.868553501257255, 0.131446498742745, 0.631446498742745 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.368553501257255, 0.368553501257254, 0.368553501257254 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.118553501257254, 0.618553501257254, 0.381446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.381446498742745, 0.618553501257255, 0.118553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.131446498742745, 0.368553501257254, 0.131446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.118553501257254, 0.881446498742745, 0.118553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.631446498742745, 0.631446498742745, 0.368553501257254 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.381446498742745, 0.881446498742745, 0.381446498742746 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.868553501257255, 0.631446498742745, 0.131446498742746 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.868553501257255, 0.868553501257255, 0.368553501257254 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.618553501257254, 0.118553501257254, 0.381446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.881446498742745, 0.118553501257255, 0.118553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.631446498742745, 0.868553501257255, 0.131446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.618553501257254, 0.381446498742745, 0.118553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.131446498742746, 0.131446498742745, 0.368553501257254 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.881446498742745, 0.381446498742745, 0.381446498742746 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.368553501257254, 0.131446498742745, 0.131446498742746 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.868553501257255, 0.368553501257254, 0.868553501257255 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.618553501257254, 0.618553501257254, 0.881446498742745 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.881446498742745, 0.618553501257255, 0.618553501257254 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.631446498742745, 0.368553501257254, 0.631446498742745 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.618553501257254, 0.881446498742745, 0.618553501257255 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.131446498742746, 0.631446498742745, 0.868553501257255 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.881446498742745, 0.881446498742745, 0.881446498742745 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.368553501257254, 0.631446498742745, 0.631446498742745 ] mass: 78.960000 reduced_to: 32nac: born_effective_charge: - # 1 (Dy) - [ 3.847259570000006, 0.363578859999999, -0.363578859999999 ] - [ 0.363578859999999, 3.847259570000006, -0.363578859999999 ] - [ -0.363578859999999, -0.363578859999999, 3.847259570000006 ] - # 2 (Dy) - [ 3.847259570000006, 0.363578859999999, 0.363578859999999 ] - [ 0.363578859999999, 3.847259570000006, 0.363578859999999 ] - [ 0.363578859999999, 0.363578859999999, 3.847259570000006 ] - # 3 (Dy) - [ 3.847259570000006, -0.363578859999999, -0.363578859999999 ] - [ -0.363578859999999, 3.847259570000006, 0.363578859999999 ] - [ -0.363578859999999, 0.363578859999999, 3.847259570000006 ] - # 4 (Dy) - [ 3.847259570000006, -0.363578859999999, 0.363578859999999 ] - [ -0.363578859999999, 3.847259570000006, -0.363578859999999 ] - [ 0.363578859999999, -0.363578859999999, 3.847259570000006 ] - # 5 (Cd) - [ 2.782958339999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.782958339999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.782958339999998 ] - # 6 (Cd) - [ 2.782958339999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.782958339999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.782958339999998 ] - # 7 (Se) - [ -2.619369370000003, -0.378012400000001, -0.378012400000001 ] - [ -0.378012400000001, -2.619369370000003, -0.378012400000001 ] - [ -0.378012400000001, -0.378012400000001, -2.619369370000003 ] - # 8 (Se) - [ -2.619369370000003, -0.378012400000001, 0.378012400000001 ] - [ -0.378012400000001, -2.619369370000003, 0.378012400000001 ] - [ 0.378012400000001, 0.378012400000001, -2.619369370000003 ] - # 9 (Se) - [ -2.619369370000003, 0.378012400000001, 0.378012400000001 ] - [ 0.378012400000001, -2.619369370000003, -0.378012400000001 ] - [ 0.378012400000001, -0.378012400000001, -2.619369370000003 ] - # 10 (Se) - [ -2.619369370000003, 0.378012400000001, -0.378012400000001 ] - [ 0.378012400000001, -2.619369370000003, 0.378012400000001 ] - [ -0.378012400000001, 0.378012400000001, -2.619369370000003 ] - # 11 (Se) - [ -2.619369370000003, 0.378012400000001, -0.378012400000001 ] - [ 0.378012400000001, -2.619369370000003, 0.378012400000001 ] - [ -0.378012400000001, 0.378012400000001, -2.619369370000003 ] - # 12 (Se) - [ -2.619369370000003, -0.378012400000001, 0.378012400000001 ] - [ -0.378012400000001, -2.619369370000003, 0.378012400000001 ] - [ 0.378012400000001, 0.378012400000001, -2.619369370000003 ] - # 13 (Se) - [ -2.619369370000003, -0.378012400000001, -0.378012400000001 ] - [ -0.378012400000001, -2.619369370000003, -0.378012400000001 ] - [ -0.378012400000001, -0.378012400000001, -2.619369370000003 ] - # 14 (Se) - [ -2.619369370000003, 0.378012400000001, 0.378012400000001 ] - [ 0.378012400000001, -2.619369370000003, -0.378012400000001 ] - [ 0.378012400000001, -0.378012400000001, -2.619369370000003 ] dielectric_constant: - [ 8.884141209999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.884141209999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.884141209999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0051231889703671, 0.0019854003063198, 0.0083553049254695 ] - [ -0.0095868924383620, 0.0016207273345559, -0.0023376775402738 ] - 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