# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98b7ab48-5476-404a-b300-c55d4b755334/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 Sr2AsAu / Fm-3m (225) / materials id 867192](https://mdr.nims.go.jp/datasets/bd470168-4c8c-4620-adcb-3151aebefc45) ## 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: "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, 3.755879955000000, 3.755879955000000 ] # a - [ 3.755879955000000, 0.000000000000000, 3.755879955000000 ] # b - [ 3.755879955000000, 3.755879955000000, 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 - [ -0.133124595564983, 0.133124595564983, 0.133124595564983 ] # a* - [ 0.133124595564983, -0.133124595564983, 0.133124595564983 ] # b* - [ 0.133124595564983, 0.133124595564983, -0.133124595564983 ] # c*unit_cell: lattice: - [ 7.511759910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.511759910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.511759910000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 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: [ 0.750000000000000, 0.250000000000000, 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: [ 0.250000000000000, 0.750000000000000, 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: [ 0.250000000000000, 0.250000000000000, 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: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] 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: - [ 15.023519820000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.023519820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.023519820000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 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: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.875000000000000, 0.625000000000000, 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: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - 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symbol: Sr # 54 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 55 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 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: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 65 - 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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 - 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[ -0.893331370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.893331370000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.893331370000000 ]dielectric_constant: - [ 17.512971950000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 17.512971950000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.512971950000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0369467000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006606900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006141200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002158000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006141200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002158000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001910600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002018700000000, 0.0000000000000000, 0.0000000000000000 ] - 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