# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2bdd6c7-404d-414d-b279-524063d29cf9/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 Mg(HO)2 / P-3m1 (164) / materials id 30247](https://mdr.nims.go.jp/datasets/0cd371ad-3813-43ea-ba14-8aae0c0872b0) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.148130340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.574065170000000, 2.726360840000000, 0.000000000000000 ] # b - 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symbol: O # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.385646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.385646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.385646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.385646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.385646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.385646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.385646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.885646195000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.885646195000000 ] mass: 15.999400 reduced_to: 55 - 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symbol: Mg # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 73born_effective_charge:- # 1 (H) - [ 0.467333420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.467333420000000, 0.000000000000000 ] - 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