# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ef4267c3-15cc-44cf-b4ab-9233da162e1a/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 Al2CdSe4 / Fd-3m (227) / materials id 3807](https://mdr.nims.go.jp/datasets/f9ba8a7c-2fd6-4c96-bbdd-7594f6304b7e) ## 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, 5.407445325000000, 5.407445325000000 ] # a - [ 5.407445325000000, 0.000000000000000, 5.407445325000000 ] # b - [ 5.407445325000000, 5.407445325000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Se # 5 coordinates: [ 0.388471194724082, 0.388471194724082, 0.388471194724082 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.861528805275918, 0.415413584172246, 0.861528805275918 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.388471194724082, 0.834586415827754, 0.388471194724082 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.861528805275918, 0.861528805275918, 0.861528805275918 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.415413584172246, 0.861528805275918, 0.861528805275918 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.861528805275918, 0.861528805275918, 0.415413584172246 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.834586415827754, 0.388471194724082, 0.388471194724082 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.388471194724082, 0.388471194724082, 0.834586415827754 ] mass: 78.960000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.092465105044775, 0.092465105044775, 0.092465105044775 ] # a* - [ 0.092465105044775, -0.092465105044775, 0.092465105044775 ] # b* - [ 0.092465105044775, 0.092465105044775, -0.092465105044775 ] # c*unit_cell: lattice: - [ 10.814890650000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.814890650000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.814890650000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 11 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 15 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Se # 17 coordinates: [ 0.388471194724082, 0.888471194724082, 0.888471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.138471194724082, 0.361528805275918, 0.638471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.111528805275918, 0.888471194724082, 0.611528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.361528805275918, 0.361528805275918, 0.861528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.361528805275918, 0.138471194724082, 0.638471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.138471194724082, 0.138471194724082, 0.861528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.888471194724082, 0.111528805275918, 0.611528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.611528805275918, 0.111528805275918, 0.888471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.388471194724082, 0.388471194724082, 0.388471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.138471194724082, 0.861528805275918, 0.138471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.111528805275918, 0.388471194724082, 0.111528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.361528805275918, 0.861528805275918, 0.361528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 29 coordinates: [ 0.361528805275918, 0.638471194724082, 0.138471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 30 coordinates: [ 0.138471194724082, 0.638471194724082, 0.361528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 31 coordinates: [ 0.888471194724082, 0.611528805275918, 0.111528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 32 coordinates: [ 0.611528805275918, 0.611528805275918, 0.388471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 33 coordinates: [ 0.888471194724082, 0.888471194724082, 0.388471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 34 coordinates: [ 0.638471194724082, 0.361528805275918, 0.138471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 35 coordinates: [ 0.611528805275918, 0.888471194724082, 0.111528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 36 coordinates: [ 0.861528805275918, 0.361528805275918, 0.361528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 37 coordinates: [ 0.861528805275918, 0.138471194724082, 0.138471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 38 coordinates: [ 0.638471194724082, 0.138471194724082, 0.361528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 39 coordinates: [ 0.388471194724082, 0.111528805275918, 0.111528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 40 coordinates: [ 0.111528805275918, 0.111528805275918, 0.388471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 41 coordinates: [ 0.888471194724082, 0.388471194724082, 0.888471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 42 coordinates: [ 0.638471194724082, 0.861528805275918, 0.638471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 43 coordinates: [ 0.611528805275918, 0.388471194724082, 0.611528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 44 coordinates: [ 0.861528805275918, 0.861528805275918, 0.861528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 45 coordinates: [ 0.861528805275918, 0.638471194724082, 0.638471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 46 coordinates: [ 0.638471194724082, 0.638471194724082, 0.861528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 47 coordinates: [ 0.388471194724082, 0.611528805275918, 0.611528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 48 coordinates: [ 0.111528805275918, 0.611528805275918, 0.888471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Cd # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 54 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 50supercell: lattice: - [ 10.814890650000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.814890650000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.814890650000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 11 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 15 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Se # 17 coordinates: [ 0.388471194724082, 0.888471194724082, 0.888471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.138471194724082, 0.361528805275918, 0.638471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.111528805275918, 0.888471194724082, 0.611528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.361528805275918, 0.361528805275918, 0.861528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.361528805275918, 0.138471194724082, 0.638471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.138471194724082, 0.138471194724082, 0.861528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.888471194724082, 0.111528805275918, 0.611528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.611528805275918, 0.111528805275918, 0.888471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.388471194724082, 0.388471194724082, 0.388471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.138471194724082, 0.861528805275918, 0.138471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.111528805275918, 0.388471194724082, 0.111528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.361528805275918, 0.861528805275918, 0.361528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 29 coordinates: [ 0.361528805275918, 0.638471194724082, 0.138471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 30 coordinates: [ 0.138471194724082, 0.638471194724082, 0.361528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 31 coordinates: [ 0.888471194724082, 0.611528805275918, 0.111528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 32 coordinates: [ 0.611528805275918, 0.611528805275918, 0.388471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 33 coordinates: [ 0.888471194724082, 0.888471194724082, 0.388471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 34 coordinates: [ 0.638471194724082, 0.361528805275918, 0.138471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 35 coordinates: [ 0.611528805275918, 0.888471194724082, 0.111528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 36 coordinates: [ 0.861528805275918, 0.361528805275918, 0.361528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 37 coordinates: [ 0.861528805275918, 0.138471194724082, 0.138471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 38 coordinates: [ 0.638471194724082, 0.138471194724082, 0.361528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 39 coordinates: [ 0.388471194724082, 0.111528805275918, 0.111528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 40 coordinates: [ 0.111528805275918, 0.111528805275918, 0.388471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 41 coordinates: [ 0.888471194724082, 0.388471194724082, 0.888471194724082 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 42 coordinates: [ 0.638471194724082, 0.861528805275918, 0.638471194724082 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 43 coordinates: [ 0.611528805275918, 0.388471194724082, 0.611528805275918 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 44 coordinates: [ 0.861528805275918, 0.861528805275918, 0.861528805275918 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 45 coordinates: [ 0.861528805275918, 0.638471194724082, 0.638471194724082 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 46 coordinates: [ 0.638471194724082, 0.638471194724082, 0.861528805275918 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 47 coordinates: [ 0.388471194724082, 0.611528805275918, 0.611528805275918 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 48 coordinates: [ 0.111528805275918, 0.611528805275918, 0.888471194724082 ] mass: 78.960000 reduced_to: 24 - symbol: Cd # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 54 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 50nac: born_effective_charge: - # 1 (Al) - [ 3.079959521428566, 0.498032589999998, -0.498032589999998 ] - [ 0.498032589999998, 3.079959521428566, -0.498032589999998 ] - [ -0.498032589999998, -0.498032589999998, 3.079959521428566 ] - # 2 (Al) - [ 3.079959521428566, -0.498032589999998, -0.498032589999998 ] - [ -0.498032589999998, 3.079959521428566, 0.498032589999998 ] - [ -0.498032589999998, 0.498032589999998, 3.079959521428566 ] - # 3 (Al) - [ 3.079959521428566, -0.498032589999998, 0.498032589999998 ] - [ -0.498032589999998, 3.079959521428566, -0.498032589999998 ] - [ 0.498032589999998, -0.498032589999998, 3.079959521428566 ] - # 4 (Al) - [ 3.079959521428566, 0.498032589999998, 0.498032589999998 ] - [ 0.498032589999998, 3.079959521428566, 0.498032589999998 ] - [ 0.498032589999998, 0.498032589999998, 3.079959521428566 ] - # 5 (Se) - [ -2.142048248571429, -0.181594580000000, -0.181594580000000 ] - [ -0.181594580000000, -2.142048248571429, -0.181594580000000 ] - [ -0.181594580000000, -0.181594580000000, -2.142048248571429 ] - # 6 (Se) - [ -2.142048248571429, 0.181594580000000, -0.181594580000000 ] - [ 0.181594580000000, -2.142048248571429, 0.181594580000000 ] - [ -0.181594580000000, 0.181594580000000, -2.142048248571429 ] - # 7 (Se) - [ -2.142048248571429, 0.181594580000000, -0.181594580000000 ] - [ 0.181594580000000, -2.142048248571429, 0.181594580000000 ] - [ -0.181594580000000, 0.181594580000000, -2.142048248571429 ] - # 8 (Se) - [ -2.142048248571429, -0.181594580000000, -0.181594580000000 ] - [ -0.181594580000000, -2.142048248571429, -0.181594580000000 ] - [ -0.181594580000000, -0.181594580000000, -2.142048248571429 ] - # 9 (Se) - [ -2.142048248571429, 0.181594580000000, 0.181594580000000 ] - [ 0.181594580000000, -2.142048248571429, -0.181594580000000 ] - [ 0.181594580000000, -0.181594580000000, -2.142048248571429 ] - # 10 (Se) - [ -2.142048248571429, -0.181594580000000, 0.181594580000000 ] - [ -0.181594580000000, -2.142048248571429, 0.181594580000000 ] - [ 0.181594580000000, 0.181594580000000, -2.142048248571429 ] - # 11 (Se) - [ -2.142048248571429, 0.181594580000000, 0.181594580000000 ] - [ 0.181594580000000, -2.142048248571429, -0.181594580000000 ] - [ 0.181594580000000, -0.181594580000000, -2.142048248571429 ] - # 12 (Se) - [ -2.142048248571429, -0.181594580000000, 0.181594580000000 ] - [ -0.181594580000000, -2.142048248571429, 0.181594580000000 ] - [ 0.181594580000000, 0.181594580000000, -2.142048248571429 ] - # 13 (Cd) - [ 2.408273951428582, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.408273951428582, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.408273951428582 ] - # 14 (Cd) - [ 2.408273951428582, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.408273951428582, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.408273951428582 ] dielectric_constant: - [ 8.321647190000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.321647190000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.321647190000006 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0060826986337230, -0.0070547587705416, 0.0036374656040670 ] - 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