# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91735cb6-38ae-4061-8c59-716c688c9adb/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 AlCuAsO5 / P2_1/c (14) / materials id 560271](https://mdr.nims.go.jp/datasets/88f49692-c904-4c83-92b1-fdd90345ac2e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.326936010000000, 0.000000000000000, 0.002957820000000 ] # a - [ 0.000000000000000, 10.196837410000001, 0.000000000000000 ] # b - 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symbol: O # 30 coordinates: [ 0.235952490000000, 0.277428960000000, 0.230981450000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.620119350000000, 0.039237190000000, 0.149542680000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.806094510000000, 0.989402560000000, 0.612816170000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 14.653872020000000, 0.000000000000000, 0.005915640000000 ] # a - [ 0.000000000000000, 10.196837410000001, 0.000000000000000 ] # b - [ -2.067223940000000, 0.000000000000000, 11.130410639999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.426776655000000, 0.677337660000000, 0.032985645000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.926776655000000, 0.677337660000000, 0.032985645000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.426776655000000, 0.677337660000000, 0.532985645000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.926776655000000, 0.677337660000000, 0.532985645000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.073223345000000, 0.322662340000000, 0.467014355000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.573223345000000, 0.322662340000000, 0.467014355000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.073223345000000, 0.322662340000000, 0.967014355000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.573223345000000, 0.322662340000000, 0.967014355000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.426776655000000, 0.822662340000000, 0.282985645000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.926776655000000, 0.822662340000000, 0.282985645000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.426776655000000, 0.822662340000000, 0.782985645000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.926776655000000, 0.822662340000000, 0.782985645000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.073223345000000, 0.177337660000000, 0.217014355000000 ] mass: 26.981539 reduced_to: 13 - 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