# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30322283-3ad4-4f0f-a6e3-14ec0289705e/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 Al(IO3)3 / P6_3 (173) / materials id 555903](https://mdr.nims.go.jp/datasets/6ca94e29-9654-4952-892b-dfc5a2025131) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.919738140000000, -0.000000060000000, 0.000000000000000 ] # a - [ -4.459869020000000, 7.724719850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.136748380000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.087285290000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.587285290000000 ] mass: 26.981539 - symbol: I # 3 coordinates: [ 0.336483220000000, 0.313407740000000, 0.213762800000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.663516780000000, 0.686592260000000, 0.713762800000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.023075480000000, 0.336483220000000, 0.713762800000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.976924520000000, 0.663516780000000, 0.213762800000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.313407740000000, 0.976924520000000, 0.713762800000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.686592260000000, 0.023075480000000, 0.213762800000000 ] mass: 126.904470 - symbol: O # 9 coordinates: [ 0.128149160000000, 0.554316730000000, 0.879863600000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.520129910000000, 0.803610060000000, 0.315125600000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.283480140000000, 0.479870090000000, 0.315125600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.196389940000000, 0.716519860000000, 0.315125600000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.479870090000000, 0.196389940000000, 0.815125600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.803610060000000, 0.283480140000000, 0.815125600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.573832430000000, 0.128149160000000, 0.379863600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.217693540000000, 0.165398340000000, 0.475119560000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.165398340000000, 0.947704800000000, 0.975119560000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.445683270000000, 0.573832430000000, 0.879863600000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.834601660000000, 0.052295200000000, 0.475119560000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.554316730000000, 0.426167570000000, 0.379863600000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.426167570000000, 0.871850840000000, 0.879863600000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.947704800000000, 0.782306460000000, 0.475119560000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.716519860000000, 0.520129910000000, 0.815125600000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.052295200000000, 0.217693540000000, 0.975119560000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.871850840000000, 0.445683270000000, 0.379863600000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.782306460000000, 0.834601660000000, 0.975119560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.112110914938097, 0.064727265977972, 0.000000000000000 ] # a* - [ 0.000000000870796, 0.129454533407271, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194675683141015 ] # c*unit_cell: lattice: - [ 8.919738140000000, -0.000000060000000, 0.000000000000000 ] # a - 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symbol: O # 9 coordinates: [ 0.128149160000000, 0.554316730000000, 0.879863600000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.520129910000000, 0.803610060000000, 0.315125600000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.283480140000000, 0.479870090000000, 0.315125600000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.196389940000000, 0.716519860000000, 0.315125600000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.479870090000000, 0.196389940000000, 0.815125600000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.803610060000000, 0.283480140000000, 0.815125600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.573832430000000, 0.128149160000000, 0.379863600000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.217693540000000, 0.165398340000000, 0.475119560000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.165398340000000, 0.947704800000000, 0.975119560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.445683270000000, 0.573832430000000, 0.879863600000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.834601660000000, 0.052295200000000, 0.475119560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.554316730000000, 0.426167570000000, 0.379863600000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.426167570000000, 0.871850840000000, 0.879863600000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.947704800000000, 0.782306460000000, 0.475119560000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.716519860000000, 0.520129910000000, 0.815125600000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.052295200000000, 0.217693540000000, 0.975119560000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.871850840000000, 0.445683270000000, 0.379863600000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.782306460000000, 0.834601660000000, 0.975119560000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 8.919738140000000, -0.000000060000000, 0.000000000000000 ] # a - [ -4.459869020000000, 7.724719850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.273496760000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.043642645000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.543642645000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.293642645000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.793642645000000 ] mass: 26.981539 reduced_to: 3 - symbol: I # 5 coordinates: [ 0.336483220000000, 0.313407740000000, 0.106881400000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.336483220000000, 0.313407740000000, 0.606881400000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.663516780000000, 0.686592260000000, 0.356881400000000 ] mass: 126.904470 reduced_to: 7 - 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