# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87b11280-d6ea-400c-8130-f88ecdcd2ab5/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 KAuSe / Cmcm (63) / materials id 9881](https://mdr.nims.go.jp/datasets/a94c2c7b-fcee-465b-9c84-3a9dd4d8d01d) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.232854230000000, -4.071613360000000, 0.000000000000000 ] # a - [ 3.232854230000000, 4.071613360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.694960120000000 ] # c points: - symbol: K # 1 coordinates: [ 0.636561460000000, 0.363438540000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.363438540000000, 0.636561460000000, 0.250000000000000 ] mass: 39.098300 - symbol: Se # 3 coordinates: [ 0.215078480000000, 0.784921520000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.784921520000000, 0.215078480000000, 0.250000000000000 ] mass: 78.960000 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.154662092512597, -0.122801443995655, 0.000000000000000 ] # a* - [ 0.154662092512597, 0.122801443995655, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149366087635485 ] # c*unit_cell: lattice: - [ 6.465708460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.143226719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.694960120000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.863438540000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.136561460000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.363438540000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.636561460000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.284921520000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.715078480000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.784921520000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.215078480000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Au # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 10supercell: lattice: - [ 19.397125379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.286453439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.389920240000000 ] # c points: - symbol: K # 1 coordinates: [ 0.166666666666667, 0.431719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.431719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.833333333333333, 0.431719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.166666666666667, 0.931719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.931719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.833333333333333, 0.931719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.166666666666667, 0.431719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.431719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.833333333333333, 0.431719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.166666666666667, 0.931719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.931719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.833333333333333, 0.931719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.166666666666667, 0.068280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.068280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.833333333333333, 0.068280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.166666666666667, 0.568280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.500000000000000, 0.568280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.833333333333333, 0.568280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.166666666666667, 0.068280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.068280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 21 coordinates: [ 0.833333333333333, 0.068280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 22 coordinates: [ 0.166666666666667, 0.568280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 23 coordinates: [ 0.500000000000000, 0.568280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 24 coordinates: [ 0.833333333333333, 0.568280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.181719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 26 coordinates: [ 0.333333333333333, 0.181719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 27 coordinates: [ 0.666666666666667, 0.181719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 28 coordinates: [ 0.000000000000000, 0.681719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 29 coordinates: [ 0.333333333333333, 0.681719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 30 coordinates: [ 0.666666666666667, 0.681719270000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.181719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 32 coordinates: [ 0.333333333333333, 0.181719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 33 coordinates: [ 0.666666666666667, 0.181719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 34 coordinates: [ 0.000000000000000, 0.681719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 35 coordinates: [ 0.333333333333333, 0.681719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 36 coordinates: [ 0.666666666666667, 0.681719270000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 37 coordinates: [ 0.000000000000000, 0.318280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 38 coordinates: [ 0.333333333333333, 0.318280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 39 coordinates: [ 0.666666666666667, 0.318280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 40 coordinates: [ 0.000000000000000, 0.818280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 41 coordinates: [ 0.333333333333333, 0.818280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 42 coordinates: [ 0.666666666666667, 0.818280730000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.318280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 44 coordinates: [ 0.333333333333333, 0.318280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 45 coordinates: [ 0.666666666666667, 0.318280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 46 coordinates: [ 0.000000000000000, 0.818280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 47 coordinates: [ 0.333333333333333, 0.818280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 48 coordinates: [ 0.666666666666667, 0.818280730000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: Se # 49 coordinates: [ 0.166666666666667, 0.142460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.142460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.833333333333333, 0.142460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.166666666666667, 0.642460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.500000000000000, 0.642460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.833333333333333, 0.642460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.142460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.142460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.833333333333333, 0.142460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.642460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.642460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.642460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 61 coordinates: [ 0.166666666666667, 0.357539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.357539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.833333333333333, 0.357539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.166666666666667, 0.857539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.857539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.833333333333333, 0.857539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.166666666666667, 0.357539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 68 coordinates: [ 0.500000000000000, 0.357539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 69 coordinates: [ 0.833333333333333, 0.357539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 70 coordinates: [ 0.166666666666667, 0.857539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.857539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 72 coordinates: [ 0.833333333333333, 0.857539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.392460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.392460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.392460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.892460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.892460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.892460760000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.392460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.392460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.392460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.892460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.892460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.892460760000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.107539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.107539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.107539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 88 coordinates: [ 0.000000000000000, 0.607539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 89 coordinates: [ 0.333333333333333, 0.607539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 90 coordinates: [ 0.666666666666667, 0.607539240000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.107539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.107539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.107539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.607539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.607539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.607539240000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Au # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 116 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 117 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 118 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 119 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 120 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 121 coordinates: [ 0.166666666666667, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 123 coordinates: [ 0.833333333333333, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 124 coordinates: [ 0.166666666666667, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 125 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 126 coordinates: [ 0.833333333333333, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 127 coordinates: [ 0.166666666666667, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 129 coordinates: [ 0.833333333333333, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 130 coordinates: [ 0.166666666666667, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 131 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 132 coordinates: [ 0.833333333333333, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 133 coordinates: [ 0.166666666666667, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 135 coordinates: [ 0.833333333333333, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 136 coordinates: [ 0.166666666666667, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 137 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 138 coordinates: [ 0.833333333333333, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 139 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 140 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 141 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 142 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 144 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.283283060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.349596370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239624870000000 ]- # 2 (K) - [ 1.283283060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.349596370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239624870000000 ]- # 3 (Se) - [ -0.643713820000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.665145410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.848998620000000 ]- # 4 (Se) - [ -0.643713820000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.665145410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.848998620000000 ]- # 5 (Au) - [ -0.639569240000000, 0.000000000000000, -0.000000000000000 ] - 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