# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c751ee2a-1ca9-460b-8426-5ae750bbed24/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 Sn(SeO3)2 / Pa-3 (205) / materials id 556672](https://mdr.nims.go.jp/datasets/2fc5e913-afa7-4683-946c-bd56c61fbe57) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.245134230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.245134230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.245134230000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Se # 5 coordinates: [ 0.833719230000000, 0.166280770000000, 0.666280770000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.166280770000000, 0.833719230000000, 0.333719230000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.666280770000000, 0.666280770000000, 0.666280770000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.166280770000000, 0.666280770000000, 0.833719230000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.333719230000000, 0.166280770000000, 0.833719230000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.833719230000000, 0.333719230000000, 0.166280770000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.666280770000000, 0.833719230000000, 0.166280770000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.333719230000000, 0.333719230000000, 0.333719230000000 ] mass: 78.960000 - symbol: O # 13 coordinates: [ 0.245797230000000, 0.468330240000000, 0.467703920000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.967703920000000, 0.245797230000000, 0.031669760000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.032296080000000, 0.745797230000000, 0.468330240000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.467703920000000, 0.254202770000000, 0.968330240000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.254202770000000, 0.968330240000000, 0.467703920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.531669760000000, 0.532296080000000, 0.754202770000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.968330240000000, 0.032296080000000, 0.754202770000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.532296080000000, 0.745797230000000, 0.031669760000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.531669760000000, 0.967703920000000, 0.254202770000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.468330240000000, 0.032296080000000, 0.745797230000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.754202770000000, 0.968330240000000, 0.032296080000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.254202770000000, 0.531669760000000, 0.967703920000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.031669760000000, 0.532296080000000, 0.745797230000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.031669760000000, 0.967703920000000, 0.245797230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.245797230000000, 0.031669760000000, 0.967703920000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.468330240000000, 0.467703920000000, 0.245797230000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.754202770000000, 0.531669760000000, 0.532296080000000 ] mass: 15.999400 - 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