# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/161166d5-d1c8-4408-9625-0969583aa426/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 Mg5B3O9F / Pnma (62) / materials id 560026](https://mdr.nims.go.jp/datasets/24349d44-4cdc-4d7b-863b-f614d8ad464c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.058431160000000, 0.000000000000000, 0.000000050000000 ] # a - [ 0.000000000000000, 14.856890529999999, 0.000000000000000 ] # b - 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[ 0.000000020000000, 0.000000000000000, 9.076259240000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.368624680000000, 0.057271040000000, 0.250075470000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.368624680000000, 0.057271040000000, 0.750075470000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.848542740000000, 0.851619210000000, 0.004994215000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.848542740000000, 0.851619210000000, 0.504994215000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 5 coordinates: [ 0.131375310000000, 0.557271050000000, 0.000075475000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.131375310000000, 0.557271050000000, 0.500075475000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.131375310000000, 0.942728950000000, 0.000075475000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.131375310000000, 0.942728950000000, 0.500075475000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.580940750000000, 0.750000000000000, 0.499490280000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.580940750000000, 0.750000000000000, 0.999490280000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.368624680000000, 0.442728960000000, 0.250075470000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.368624680000000, 0.442728960000000, 0.750075470000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 13 coordinates: [ 0.631375320000000, 0.557271040000000, 0.249924530000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.631375320000000, 0.557271040000000, 0.749924530000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.348542760000000, 0.648380790000000, 0.245005780000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.348542760000000, 0.648380790000000, 0.745005780000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.419059250000000, 0.250000000000000, 0.000509720000000 ] mass: 24.305000 reduced_to: 17 - 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