# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e80f81b3-548e-4f0f-a10a-81e704df0277/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 Li2CuSb / F-43m (216) / materials id 15988](https://mdr.nims.go.jp/datasets/7d3e6bb9-087e-41b3-9519-aebe1a90983f) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.123494750000000, 3.123494750000000 ] # a - [ 3.123494750000000, 0.000000000000000, 3.123494750000000 ] # b - [ 3.123494750000000, 3.123494750000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Sb # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.160077105940389, 0.160077105940389, 0.160077105940389 ] # a* - [ 0.160077105940389, -0.160077105940389, 0.160077105940389 ] # b* - [ 0.160077105940389, 0.160077105940389, -0.160077105940389 ] # c*unit_cell: lattice: - [ 6.246989500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.246989500000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.246989500000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13supercell: lattice: - [ 12.493979000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.493979000000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.493979000000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Sb # 97 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 106 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 107 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 108 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 109 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 110 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 111 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 112 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 113 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 114 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 115 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 116 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 117 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 118 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 119 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 120 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 121 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 122 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 123 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 124 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 125 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 126 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 127 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 128 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97nac: born_effective_charge: - # 1 (Li) - [ 1.308143307500002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.308143307500002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.308143307500002 ] - # 2 (Li) - [ 0.966109137500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.966109137500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.966109137500000 ] - # 3 (Cu) - [ 0.727403417500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.727403417500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.727403417500001 ] - # 4 (Sb) - [ -3.001655862500003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.001655862500003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.001655862500003 ] dielectric_constant: - [ 18.780226819999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 18.780226819999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 18.780226819999999 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 6.24698950 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 11, 12 ] - atom: 3 pair_distance: 6.24698950 displacements: - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26, 27, 28 ] - atom: 10 pair_distance: 6.80749898 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32, 33, 34 ] - atom: 11 pair_distance: 6.80749898 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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