# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/40845344-0287-4407-96c0-8435f5eb18bc/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 KAuSe2 / P4/mbm (127) / materials id 29138](https://mdr.nims.go.jp/datasets/1aedf2a7-2c01-4ca3-9602-5fa68d419768) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.662589780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.662589780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.705637750000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Se # 3 coordinates: [ 0.347591730715710, 0.152408269284290, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.847591730715710, 0.347591730715710, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.152408269284290, 0.652408269284290, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.652408269284290, 0.847591730715710, 0.500000000000000 ] mass: 78.960000 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.130504180533073, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130504180533073, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.269859081611526 ] # c*unit_cell: lattice: - [ 7.662589780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.662589780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.705637750000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.347591730715710, 0.152408269284290, 0.500000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.847591730715710, 0.347591730715710, 0.500000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.152408269284290, 0.652408269284290, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.652408269284290, 0.847591730715710, 0.500000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 8supercell: lattice: - [ 15.325179560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.325179560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.822551000000001 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: Se # 33 coordinates: [ 0.173795865357855, 0.076204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.673795865357855, 0.076204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.173795865357855, 0.576204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.673795865357855, 0.576204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.173795865357855, 0.076204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.673795865357855, 0.076204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.173795865357855, 0.576204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.673795865357855, 0.576204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.173795865357855, 0.076204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 42 coordinates: [ 0.673795865357855, 0.076204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 43 coordinates: [ 0.173795865357855, 0.576204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.673795865357855, 0.576204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 45 coordinates: [ 0.173795865357855, 0.076204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 46 coordinates: [ 0.673795865357855, 0.076204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 47 coordinates: [ 0.173795865357855, 0.576204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.673795865357855, 0.576204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.423795865357855, 0.173795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.923795865357855, 0.173795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.423795865357855, 0.673795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.923795865357855, 0.673795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.423795865357855, 0.173795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.923795865357855, 0.173795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.423795865357855, 0.673795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.923795865357855, 0.673795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.423795865357855, 0.173795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.923795865357855, 0.173795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.423795865357855, 0.673795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.923795865357855, 0.673795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 61 coordinates: [ 0.423795865357855, 0.173795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 62 coordinates: [ 0.923795865357855, 0.173795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 63 coordinates: [ 0.423795865357855, 0.673795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 64 coordinates: [ 0.923795865357855, 0.673795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 65 coordinates: [ 0.076204134642145, 0.326204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.576204134642145, 0.326204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.076204134642145, 0.826204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.576204134642145, 0.826204134642145, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.076204134642145, 0.326204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.576204134642145, 0.326204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.076204134642145, 0.826204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.576204134642145, 0.826204134642145, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.076204134642145, 0.326204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 74 coordinates: [ 0.576204134642145, 0.326204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 75 coordinates: [ 0.076204134642145, 0.826204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 76 coordinates: [ 0.576204134642145, 0.826204134642145, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 77 coordinates: [ 0.076204134642145, 0.326204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.576204134642145, 0.326204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 79 coordinates: [ 0.076204134642145, 0.826204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 80 coordinates: [ 0.576204134642145, 0.826204134642145, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 81 coordinates: [ 0.326204134642145, 0.423795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.826204134642145, 0.423795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.326204134642145, 0.923795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.826204134642145, 0.923795865357855, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.326204134642145, 0.423795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.826204134642145, 0.423795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.326204134642145, 0.923795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.826204134642145, 0.923795865357855, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.326204134642145, 0.423795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 90 coordinates: [ 0.826204134642145, 0.423795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 91 coordinates: [ 0.326204134642145, 0.923795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 92 coordinates: [ 0.826204134642145, 0.923795865357855, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 93 coordinates: [ 0.326204134642145, 0.423795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 94 coordinates: [ 0.826204134642145, 0.423795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 95 coordinates: [ 0.326204134642145, 0.923795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 96 coordinates: [ 0.826204134642145, 0.923795865357855, 0.875000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Au # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113nac: born_effective_charge: - # 1 (K) - [ 1.433349200000000, -0.388190000000000, 0.000000000000000 ] - [ 0.388190000000000, 1.433349200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.386691920000000 ] - # 2 (K) - [ 1.433349200000000, 0.388190000000000, 0.000000000000000 ] - [ -0.388190000000000, 1.433349200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.386691920000000 ] - # 3 (Se) - [ -0.722628540000000, -0.251326710000000, 0.000000000000000 ] - [ -0.251326710000000, -0.722628540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760619950000000 ] - # 4 (Se) - [ -0.722628540000000, 0.251326710000000, 0.000000000000000 ] - [ 0.251326710000000, -0.722628540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760619950000000 ] - # 5 (Se) - [ -0.722628540000000, 0.251326710000000, 0.000000000000000 ] - [ 0.251326710000000, -0.722628540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760619950000000 ] - # 6 (Se) - [ -0.722628540000000, -0.251326710000000, 0.000000000000000 ] - [ -0.251326710000000, -0.722628540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760619950000000 ] - # 7 (Au) - [ 0.011907880000000, 0.247490220000000, 0.000000000000000 ] - [ 0.247490220000000, 0.011907880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.134547979999999 ] - # 8 (Au) - [ 0.011907880000000, -0.247490220000000, 0.000000000000000 ] - [ -0.247490220000000, 0.011907880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.134547979999999 ] dielectric_constant: - [ 5.718533100000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.718533100000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.142341829999996 ] 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: - [ 0.0071879590474641, 0.0000000000000000, 0.0069522114993704 ] - [ -0.0071879590474641, 0.0000000000000000, -0.0069522114993704 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 7.66258978 displacements: - [ 0.0071879590474641, 0.0000000000000000, 0.0069522114993704 ] - [ -0.0071879590474641, 0.0000000000000000, -0.0069522114993704 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 3 pair_distance: 7.66258978 displacements: - [ 0.0071879590474641, 0.0000000000000000, 0.0069522114993704 ] - [ -0.0071879590474641, 0.0000000000000000, -0.0069522114993704 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - 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