# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18ffe101-e02f-4756-b56b-086c0953e03a/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 Ca(AuO2)2 / I4_1/a (88) / materials id 2898](https://mdr.nims.go.jp/datasets/7550979e-3029-433e-9659-cfce02f2f42b) ## 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: Ca # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Au # 11 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 13 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.167203083418814, 0.099638472563259 ] # a* - [ 0.167203083418814, 0.000000000000000, 0.099638472563259 ] # b* - [ 0.167203083418814, 0.167203083418814, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.980750950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.980750950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.036283920000001 ] # c points: - symbol: O # 1 coordinates: [ 0.704063700000000, 0.342898250000000, 0.700394250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.842898250000000, 0.295936300000000, 0.450394250000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.157101750000000, 0.704063700000000, 0.450394250000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.295936300000000, 0.657101750000000, 0.700394250000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.295936300000000, 0.157101750000000, 0.549605750000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.157101750000000, 0.204063700000000, 0.799605750000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.704063700000000, 0.842898250000000, 0.549605750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.842898250000000, 0.795936300000000, 0.799605750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.204063700000000, 0.842898250000000, 0.200394250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.342898250000000, 0.795936300000000, 0.950394250000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.657101750000000, 0.204063700000000, 0.950394250000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.795936300000000, 0.157101750000000, 0.200394250000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.795936300000000, 0.657101750000000, 0.049605750000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.657101750000000, 0.704063700000000, 0.299605750000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.204063700000000, 0.342898250000000, 0.049605750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.342898250000000, 0.295936300000000, 0.299605750000000 ] mass: 15.999400 reduced_to: 8 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 23 - symbol: Au # 24 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 24 - symbol: Au # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 27 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 23 - symbol: Au # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 24supercell: lattice: - [ 11.961501900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.961501900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.036283920000001 ] # c points: - symbol: O # 1 coordinates: [ 0.352031850000000, 0.171449125000000, 0.700394250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.852031850000000, 0.171449125000000, 0.700394250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.352031850000000, 0.671449125000000, 0.700394250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.852031850000000, 0.671449125000000, 0.700394250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.421449125000000, 0.147968150000000, 0.450394250000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 60 coordinates: [ 0.602031850000000, 0.671449125000000, 0.049605750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.171449125000000, 0.147968150000000, 0.299605750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.671449125000000, 0.147968150000000, 0.299605750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.171449125000000, 0.647968150000000, 0.299605750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.671449125000000, 0.647968150000000, 0.299605750000000 ] mass: 15.999400 reduced_to: 29 - symbol: Ca # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.875000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.875000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.125000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.625000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.000000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.500000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.000000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.500000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.125000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.625000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.125000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.625000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 97 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 98 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 99 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 100 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 101 coordinates: [ 0.375000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 102 coordinates: [ 0.875000000000000, 0.000000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 103 coordinates: [ 0.375000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 104 coordinates: [ 0.875000000000000, 0.500000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 105 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 106 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 107 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 108 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 109 coordinates: [ 0.375000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 110 coordinates: [ 0.875000000000000, 0.250000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 111 coordinates: [ 0.375000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 112 coordinates: [ 0.875000000000000, 0.750000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 93born_effective_charge:- # 1 (O) - 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