# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1695dec1-0baf-43f8-afe7-f005a963fbe2/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 Sr2AsAu / Fm-3m (225) / materials id 867192](https://mdr.nims.go.jp/datasets/458af2d6-471b-47ca-95d0-7d0b975c0252) ## 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, 3.755865855000000, 3.755865855000000 ] # a - [ 3.755865855000000, 0.000000000000000, 3.755865855000000 ] # b - [ 3.755865855000000, 3.755865855000000, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: Au # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.133125095331713, 0.133125095331713, 0.133125095331713 ] # a* - [ 0.133125095331713, -0.133125095331713, 0.133125095331713 ] # b* - [ 0.133125095331713, 0.133125095331713, -0.133125095331713 ] # c*unit_cell: lattice: - [ 7.511731710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.511731710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.511731710000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: As # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13supercell: lattice: - [ 15.023463420000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.023463420000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.023463420000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 15 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 16 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 26 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 27 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 28 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 29 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 30 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 31 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 32 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 35 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 36 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 41 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 42 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 43 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 45 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 47 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 48 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: As # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: Au # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] 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, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97nac: born_effective_charge: - # 1 (Sr) - [ 3.042147769999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.042147769999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.042147769999995 ] - # 2 (Sr) - [ 3.042147769999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.042147769999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.042147769999995 ] - # 3 (As) - [ -5.358799569999987, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.358799569999987, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.358799569999987 ] - # 4 (Au) - [ -0.725495970000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.725495970000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.725495970000005 ] dielectric_constant: - [ 31.938690189999992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 31.938690189999992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 31.938690189999992 ] 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: 7.51173171 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 7.51173171 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 11, 12, 13 ] - atom: 4 pair_distance: 10.62319286 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 14, 15, 16 ] - atom: 7 pair_distance: 10.62319286 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 17, 18 ] - atom: 8 pair_distance: 13.01070097 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 19, 20 ] - atom: 9 pair_distance: 3.75586586 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 74 pair_distance: 6.50535049 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: 3.75586586 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: 8.39837137 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: 8.39837137 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: 11.26759756 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: 7.51173171 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 114 pair_distance: 5.31159643 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: 9.19995489 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: 9.19995489 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 ]