# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a238673a-cbc1-4ce6-8419-4e0a6c9c54d5/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 CsAcTe2 / Fm-3m (225) / materials id 867341](https://mdr.nims.go.jp/datasets/13411530-d56a-436b-9867-55c5a22fcd71) ## 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, 4.154619425000000, 4.154619425000000 ] # a - [ 4.154619425000000, 0.000000000000000, 4.154619425000000 ] # b - [ 4.154619425000000, 4.154619425000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Ac # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 227.000000 - symbol: Te # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.120347966649196, 0.120347966649196, 0.120347966649196 ] # a* - [ 0.120347966649196, -0.120347966649196, 0.120347966649196 ] # b* - [ 0.120347966649196, 0.120347966649196, -0.120347966649196 ] # c*unit_cell: lattice: - [ 8.309238850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.309238850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.309238850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Ac # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 5 - symbol: Ac # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 5 - symbol: Ac # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 5 - symbol: Ac # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 16.618477700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.618477700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.618477700000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Ac # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Ac # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 227.000000 reduced_to: 33 - symbol: Te # 65 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 82 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 83 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 84 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 85 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 86 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 87 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 88 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 89 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 90 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 91 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 92 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 93 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 94 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 95 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 96 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 97 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - 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symbol: Te # 108 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 114 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 115 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 116 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 117 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 118 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 119 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 120 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 121 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 122 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 123 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 124 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 125 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 126 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 127 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 128 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73nac: born_effective_charge: - # 1 (Cs) - [ 1.523597149999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.523597149999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.523597149999997 ] - # 2 (Ac) - [ 4.992127210000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.992127210000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.992127210000008 ] - # 3 (Te) - [ -3.257862180000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.257862180000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.257862180000002 ] - # 4 (Te) - [ -3.257862180000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.257862180000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.257862180000002 ] dielectric_constant: - [ 10.743521040000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.743521040000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.743521040000006 ] 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: 8.30923885 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 8.30923885 displacements: - 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atom: 127 pair_distance: 12.46385827 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 955, 956 ] - atom: 128 pair_distance: 12.46385827 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 957, 958 ]displacement_pair_info: number_of_singles: 6 number_of_pairs: 952 duplicated_supercell_ids: # 0 means perfect supercell - [ 521, 81 ] - [ 741, 82 ] - [ 522, 209 ] - [ 742, 210 ] - [ 577, 337 ] - [ 797, 338 ] - [ 578, 465 ] - [ 798, 466 ]