# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3e23770-dcfb-4a8c-afbb-18712aecb2d6/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 [Ab-initio phonon calculation for KAuSe2 / P4/mbm (127) / materials id 29138](https://mdr.nims.go.jp/datasets/8dfd838f-562c-4ded-ad44-8b84d91e2c43) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.662757570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.662757570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.705605930000000 ] # 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: [ 0.347595040000000, 0.152404960000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.847595040000000, 0.347595040000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.152404960000000, 0.652404960000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.652404960000000, 0.847595040000000, 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 - [ 0.130501322906918, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130501322906918, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.269861398888683 ] # c*unit_cell: lattice: - [ 7.662757570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.662757570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.705605930000000 ] # 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: [ 0.347595040000000, 0.152404960000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.847595040000000, 0.347595040000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.152404960000000, 0.652404960000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.652404960000000, 0.847595040000000, 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: - [ 15.325515140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.325515140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.822423720000000 ] # 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: [ 0.173797520000000, 0.076202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.673797520000000, 0.076202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.173797520000000, 0.576202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.673797520000000, 0.576202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.173797520000000, 0.076202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.673797520000000, 0.076202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.173797520000000, 0.576202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.673797520000000, 0.576202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.173797520000000, 0.076202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 42 coordinates: [ 0.673797520000000, 0.076202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 43 coordinates: [ 0.173797520000000, 0.576202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.673797520000000, 0.576202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 45 coordinates: [ 0.173797520000000, 0.076202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 46 coordinates: [ 0.673797520000000, 0.076202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 47 coordinates: [ 0.173797520000000, 0.576202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.673797520000000, 0.576202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.423797520000000, 0.173797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.923797520000000, 0.173797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.423797520000000, 0.673797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.923797520000000, 0.673797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.423797520000000, 0.173797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.923797520000000, 0.173797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.423797520000000, 0.673797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.923797520000000, 0.673797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.423797520000000, 0.173797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.923797520000000, 0.173797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.423797520000000, 0.673797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.923797520000000, 0.673797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 61 coordinates: [ 0.423797520000000, 0.173797520000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 62 coordinates: [ 0.923797520000000, 0.173797520000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 63 coordinates: [ 0.423797520000000, 0.673797520000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 64 coordinates: [ 0.923797520000000, 0.673797520000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 65 coordinates: [ 0.076202480000000, 0.326202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.576202480000000, 0.326202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.076202480000000, 0.826202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.576202480000000, 0.826202480000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.076202480000000, 0.326202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.576202480000000, 0.326202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.076202480000000, 0.826202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.576202480000000, 0.826202480000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.076202480000000, 0.326202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 74 coordinates: [ 0.576202480000000, 0.326202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 75 coordinates: [ 0.076202480000000, 0.826202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 76 coordinates: [ 0.576202480000000, 0.826202480000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 77 coordinates: [ 0.076202480000000, 0.326202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.576202480000000, 0.326202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 79 coordinates: [ 0.076202480000000, 0.826202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 80 coordinates: [ 0.576202480000000, 0.826202480000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 81 coordinates: [ 0.326202480000000, 0.423797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.826202480000000, 0.423797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.326202480000000, 0.923797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.826202480000000, 0.923797520000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.326202480000000, 0.423797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.826202480000000, 0.423797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.326202480000000, 0.923797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.826202480000000, 0.923797520000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.326202480000000, 0.423797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 90 coordinates: [ 0.826202480000000, 0.423797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 91 coordinates: [ 0.326202480000000, 0.923797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 92 coordinates: [ 0.826202480000000, 0.923797520000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 93 coordinates: [ 0.326202480000000, 0.423797520000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 94 coordinates: [ 0.826202480000000, 0.423797520000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 95 coordinates: [ 0.326202480000000, 0.923797520000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 96 coordinates: [ 0.826202480000000, 0.923797520000000, 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: 113born_effective_charge:- # 1 (K) - [ 1.433376070000000, -0.388173900000000, 0.000000000000000 ] - [ 0.388173900000000, 1.433376070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.386684870000000 ]- # 2 (K) - [ 1.433376070000000, 0.388173900000000, 0.000000000000000 ] - [ -0.388173900000000, 1.433376070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.386684870000000 ]- # 3 (Se) - [ -0.722630030000000, -0.251261700000000, 0.000000000000000 ] - [ -0.251261700000000, -0.722630030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760574830000000 ]- # 4 (Se) - [ -0.722630030000000, 0.251261700000000, 0.000000000000000 ] - [ 0.251261700000000, -0.722630030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760574830000000 ]- # 5 (Se) - [ -0.722630030000000, 0.251261700000000, 0.000000000000000 ] - [ 0.251261700000000, -0.722630030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760574830000000 ]- # 6 (Se) - [ -0.722630030000000, -0.251261700000000, 0.000000000000000 ] - [ -0.251261700000000, -0.722630030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.760574830000000 ]- # 7 (Au) - [ 0.011884000000000, 0.247517750000000, 0.000000000000000 ] - [ 0.247517750000000, 0.011884000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.134464790000000 ]- # 8 (Au) - [ 0.011884000000000, -0.247517750000000, 0.000000000000000 ] - [ -0.247517750000000, 0.011884000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.134464790000000 ]dielectric_constant: - [ 5.718084830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.718084830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.141789760000002 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0144436700000000, 0.0000012100000000, 0.0000000000000000 ] - [ 0.0005308600000000, -0.0000637300000000, 0.0000000000000000 ] - [ 0.0000263300000000, 0.0000639400000000, 0.0000000000000000 ] - [ 0.0000105700000000, -0.0000000300000000, 0.0000000000000000 ] - [ -0.0010034100000000, 0.0000000200000000, -0.0000067400000000 ] - 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