# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c6f54db-39d3-435d-a662-2ab25d906394/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 SrAsH3O5 / Pbca (61) / materials id 510709](https://mdr.nims.go.jp/datasets/90b13dda-1f93-4763-b284-7eab7a5ce12d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.497919970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.350193100000000, 0.000000000000000 ] # b - 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symbol: H # 68 coordinates: [ 0.057009690000000, 0.823285900000000, 0.119370290000000 ] mass: 1.007940 reduced_to: 68 - symbol: H # 69 coordinates: [ 0.557009690000000, 0.823285900000000, 0.380629710000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.057009690000000, 0.676714100000000, 0.619370290000000 ] mass: 1.007940 reduced_to: 70 - symbol: H # 71 coordinates: [ 0.442990310000000, 0.323285900000000, 0.119370290000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.942990310000000, 0.176714100000000, 0.880629710000000 ] mass: 1.007940 reduced_to: 72 - symbol: H # 73 coordinates: [ 0.398698130000000, 0.105574800000000, 0.722762970000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.898698130000000, 0.394425200000000, 0.277237030000000 ] mass: 1.007940 reduced_to: 74 - symbol: H # 75 coordinates: [ 0.601301870000000, 0.605574800000000, 0.777237030000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.101301870000000, 0.894425200000000, 0.222762970000000 ] mass: 1.007940 reduced_to: 76 - symbol: H # 77 coordinates: [ 0.601301870000000, 0.894425200000000, 0.277237030000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.101301870000000, 0.605574800000000, 0.722762970000000 ] mass: 1.007940 reduced_to: 78 - symbol: H # 79 coordinates: [ 0.398698130000000, 0.394425200000000, 0.222762970000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.898698130000000, 0.105574800000000, 0.777237030000000 ] mass: 1.007940 reduced_to: 80supercell: lattice: - [ 7.497919970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.350193100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.097869319999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.135256910000000, 0.175047370000000, 0.085184650000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.635256910000000, 0.324952630000000, 0.914815350000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.864743090000000, 0.675047370000000, 0.414815350000000 ] mass: 87.620000 reduced_to: 3 - 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