# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a40c3c7-c2a7-4e15-aba1-79546b4ea8e0/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 Sr(AuO2)2 / I4_1/a (88) / materials id 9298](https://mdr.nims.go.jp/datasets/1c92011a-944a-4ced-9cc1-e26415af9e5a) ## 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_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: Sr # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Au # 11 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 13 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.161734135395554, 0.098437357255065 ] # a* - [ 0.161734135395554, 0.000000000000000, 0.098437357255065 ] # b* - [ 0.161734135395554, 0.161734135395554, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.182986650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.182986650000000, 0.000000000000000 ] # b - 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symbol: O # 9 coordinates: [ 0.848479630000000, 0.218141800000000, 0.798339600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.781858200000000, 0.348479630000000, 0.048339600000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.218141800000000, 0.651520370000000, 0.048339600000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.151520370000000, 0.781858200000000, 0.798339600000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.651520370000000, 0.781858200000000, 0.951660400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.718141800000000, 0.651520370000000, 0.701660400000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.348479630000000, 0.218141800000000, 0.951660400000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.281858200000000, 0.348479630000000, 0.701660400000000 ] mass: 15.999400 reduced_to: 8 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - 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symbol: Au # 27 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 23 - symbol: Au # 28 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 24supercell: lattice: - [ 12.365973300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.365973300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.158744889999999 ] # c points: - symbol: O # 1 coordinates: [ 0.174239815000000, 0.359070900000000, 0.298339600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.674239815000000, 0.359070900000000, 0.298339600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.174239815000000, 0.859070900000000, 0.298339600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.674239815000000, 0.859070900000000, 0.298339600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.140929100000000, 0.424239815000000, 0.548339600000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 60 coordinates: [ 0.674239815000000, 0.609070900000000, 0.951660400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.140929100000000, 0.174239815000000, 0.701660400000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.640929100000000, 0.174239815000000, 0.701660400000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.140929100000000, 0.674239815000000, 0.701660400000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.640929100000000, 0.674239815000000, 0.701660400000000 ] mass: 15.999400 reduced_to: 29 - symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Au # 81 coordinates: [ 0.375000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.875000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.375000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.875000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.500000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.000000000000000, 0.875000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.500000000000000, 0.875000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.125000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.625000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.125000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.625000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 97 coordinates: [ 0.125000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 98 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 99 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 100 coordinates: [ 0.625000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 101 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 102 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 103 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 104 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 105 coordinates: [ 0.375000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 106 coordinates: [ 0.875000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 107 coordinates: [ 0.375000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 108 coordinates: [ 0.875000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 110 coordinates: [ 0.500000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 111 coordinates: [ 0.000000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 112 coordinates: [ 0.500000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 93born_effective_charge:- # 1 (O) - 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