# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b3f98e2-26d1-4c0d-857b-0001c0d9ea16/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 AlGaO3 / Pna2_1 (33) / materials id 772187](https://mdr.nims.go.jp/datasets/4f31e0be-3f36-4b03-ab13-3f56afa25174) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.962684220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.524232890000000, 0.000000000000000 ] # b - 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symbol: Ga # 10 coordinates: [ 0.184347050000000, 0.342074110000000, 0.806122260000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.315652950000000, 0.842074110000000, 0.306122260000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.318605110000000, 0.149304620000000, 0.492115740000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.681394890000000, 0.850695380000000, 0.992115740000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.684347050000000, 0.157925890000000, 0.806122260000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.815652950000000, 0.657925890000000, 0.306122260000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.818605110000000, 0.350695380000000, 0.492115740000000 ] mass: 69.723000 - symbol: O # 17 coordinates: [ 0.030182440000000, 0.836300300000000, 0.933720100000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.037983630000000, 0.512822880000000, 0.432866560000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.019332430000000, 0.178588840000000, 0.933607030000000 ] mass: 15.999400 - 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symbol: O # 40 coordinates: [ 0.969817560000000, 0.163699700000000, 0.433720100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.201503854702244, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117312608994192, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110251924114099 ] # c*unit_cell: lattice: - [ 4.962684220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.524232890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.070136489999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.177486830000000, 0.966994220000000, 0.791770080000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.186824270000000, 0.657934540000000, 0.583815950000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.313175730000000, 0.157934540000000, 0.083815950000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.322513170000000, 0.466994220000000, 0.291770080000000 ] mass: 26.981539 reduced_to: 4 - 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[ 9.925368440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.524232890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.070136489999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.088743415000000, 0.966994220000000, 0.791770080000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.588743415000000, 0.966994220000000, 0.791770080000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.093412135000000, 0.657934540000000, 0.583815950000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.593412135000000, 0.657934540000000, 0.583815950000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.156587865000000, 0.157934540000000, 0.083815950000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.656587865000000, 0.157934540000000, 0.083815950000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.161256585000000, 0.466994220000000, 0.291770080000000 ] mass: 26.981539 reduced_to: 7 - 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