# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/959c51d3-0ad9-4afd-8cf0-700613e7cb40/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 NaAuF4 / I4/mcm (140) / materials id 7388](https://mdr.nims.go.jp/datasets/8d09246d-c828-42ac-9233-69bb84f8de37) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.176986498360200, 0.095500403102904 ] # a* - [ 0.176986498360200, 0.000000000000000, 0.095500403102904 ] # b* - [ 0.176986498360200, 0.176986498360200, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.650148510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.650148510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.471159990000000 ] # c points: - symbol: F # 1 coordinates: [ 0.326930270000000, 0.173069730000000, 0.370073470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.826930270000000, 0.673069730000000, 0.129926530000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.173069730000000, 0.326930270000000, 0.129926530000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.326930270000000, 0.826930270000000, 0.129926530000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.673069730000000, 0.826930270000000, 0.370073470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.826930270000000, 0.326930270000000, 0.370073470000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.173069730000000, 0.673069730000000, 0.370073470000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.673069730000000, 0.173069730000000, 0.129926530000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.826930270000000, 0.673069730000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.326930270000000, 0.173069730000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.673069730000000, 0.826930270000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.826930270000000, 0.326930270000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.173069730000000, 0.326930270000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.326930270000000, 0.826930270000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.673069730000000, 0.173069730000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.173069730000000, 0.673069730000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 22supercell: lattice: - [ 11.300297020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.300297020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.471159990000000 ] # c points: - symbol: F # 1 coordinates: [ 0.163465135000000, 0.086534865000000, 0.370073470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.663465135000000, 0.086534865000000, 0.370073470000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 48 coordinates: [ 0.913465135000000, 0.663465135000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.086534865000000, 0.163465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.586534865000000, 0.163465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.086534865000000, 0.663465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.586534865000000, 0.663465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.163465135000000, 0.413465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.663465135000000, 0.413465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.163465135000000, 0.913465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.663465135000000, 0.913465135000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.336534865000000, 0.086534865000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.836534865000000, 0.086534865000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.336534865000000, 0.586534865000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.836534865000000, 0.586534865000000, 0.870073470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.086534865000000, 0.336534865000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.586534865000000, 0.336534865000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.086534865000000, 0.836534865000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.586534865000000, 0.836534865000000, 0.629926530000000 ] mass: 18.998403 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.801089460000000, 0.302615610000000, -0.362626690000000 ] - [ 0.302615610000000, -0.801089460000000, 0.362626690000000 ] - [ -0.330644250000000, 0.330644250000000, -0.902814050000000 ]- # 2 (F) - [ -0.801089460000000, 0.302615610000000, 0.362626690000000 ] - [ 0.302615610000000, -0.801089460000000, -0.362626690000000 ] - [ 0.330644250000000, -0.330644250000000, -0.902814050000000 ]- # 3 (F) - [ -0.801089460000000, 0.302615610000000, -0.362626690000000 ] - [ 0.302615610000000, -0.801089460000000, 0.362626690000000 ] - [ -0.330644250000000, 0.330644250000000, -0.902814050000000 ]- # 4 (F) - [ -0.801089460000000, -0.302615610000000, 0.362626690000000 ] - [ -0.302615610000000, -0.801089460000000, 0.362626690000000 ] - [ 0.330644250000000, 0.330644250000000, -0.902814050000000 ]- # 5 (F) - [ -0.801089460000000, 0.302615610000000, 0.362626690000000 ] - [ 0.302615610000000, -0.801089460000000, -0.362626690000000 ] - [ 0.330644250000000, -0.330644250000000, -0.902814050000000 ]- # 6 (F) - [ -0.801089460000000, -0.302615610000000, -0.362626690000000 ] - [ -0.302615610000000, -0.801089460000000, -0.362626690000000 ] - [ -0.330644250000000, -0.330644250000000, -0.902814050000000 ]- # 7 (F) - [ -0.801089460000000, -0.302615610000000, 0.362626690000000 ] - [ -0.302615610000000, -0.801089460000000, 0.362626690000000 ] - [ 0.330644250000000, 0.330644250000000, -0.902814050000000 ]- # 8 (F) - [ -0.801089460000000, -0.302615610000000, -0.362626690000000 ] - [ -0.302615610000000, -0.801089460000000, -0.362626690000000 ] - [ -0.330644250000000, -0.330644250000000, -0.902814050000000 ]- # 9 (Na) - [ 1.163640070000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.163640070000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.388557130000000 ]- # 10 (Na) - [ 1.163640070000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.163640070000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.388557130000000 ]- # 11 (Au) - [ 2.040717770000000, -0.660080970000000, 0.000000000000000 ] - [ -0.660080970000000, 2.040717770000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.222699070000000 ]- # 12 (Au) - [ 2.040717770000000, 0.660080970000000, 0.000000000000000 ] - [ 0.660080970000000, 2.040717770000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.222699070000000 ]dielectric_constant: - [ 2.516505890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.516505890000000, 0.000000000000000 ] - 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