# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/55ece43b-564c-4830-b0aa-aeddff6206be/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 Li2CaSi / Fm-3m (225) / materials id 865965](https://mdr.nims.go.jp/datasets/458e4be7-182d-4b9d-9c61-b689def75f29) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 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, 3.247705560000000, 3.247705560000000 ] # a - [ 3.247705560000000, 0.000000000000000, 3.247705560000000 ] # b - [ 3.247705560000000, 3.247705560000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.153954843123156, 0.153954843123156, 0.153954843123156 ] # a* - [ 0.153954843123156, -0.153954843123156, 0.153954843123156 ] # b* - [ 0.153954843123156, 0.153954843123156, -0.153954843123156 ] # c*unit_cell: lattice: - [ 6.495411119999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.495411119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.495411119999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] 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: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] 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: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] 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: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13supercell: lattice: - [ 12.990822239999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.990822239999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.990822239999998 ] # 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: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] 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: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] 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: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 47 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 48 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] 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: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Ca # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - 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symbol: Si # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97nac: born_effective_charge: - # 1 (Li) - [ 0.567895877499999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.567895877499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.567895877499999 ] - # 2 (Li) - [ 0.567895877499999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.567895877499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.567895877499999 ] - # 3 (Ca) - [ 2.006428527499996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.006428527499996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.006428527499996 ] - # 4 (Si) - [ -3.142220282499994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.142220282499994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.142220282499994 ] dielectric_constant: - [ 32.779301049999980, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 32.779301049999980, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 32.779301049999980 ] 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: [ 7, 8 ] - atom: 2 pair_distance: 6.49541112 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 6.49541112 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 74 pair_distance: 5.62519104 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 903, 904, 905, 906 ] - atom: 81 pair_distance: 3.24770556 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 907, 908, 909, 910 ] - atom: 82 pair_distance: 7.26209040 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 911, 912, 913, 914 ] - atom: 83 pair_distance: 7.26209040 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 915, 916, 917, 918 ] - atom: 84 pair_distance: 9.74311668 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 919, 920, 921, 922 ] - atom: 97 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 923, 924 ] - atom: 98 pair_distance: 6.49541112 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 114 pair_distance: 4.59294925 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 947, 948, 949, 950 ] - atom: 115 pair_distance: 7.95522146 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 951, 952, 953, 954 ] - atom: 116 pair_distance: 7.95522146 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 955, 956, 957, 958 ]displacement_pair_info: number_of_singles: 6 number_of_pairs: 952 duplicated_supercell_ids: # 0 means perfect supercell - [ 447, 115 ] - [ 575, 116 ] - [ 448, 335 ] - [ 576, 336 ] - [ 703, 171 ] - [ 831, 172 ] - [ 704, 391 ] - [ 832, 392 ]