# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/581321ad-75f7-451c-ace0-96699f2c4891/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 BaSiO3 / C2/c (15) / materials id 776084](https://mdr.nims.go.jp/datasets/65d0303b-e204-4ed2-b2a7-7fa33dc8be0e) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.486481155000000, -3.753742535000000, -0.006821560000000 ] # a - [ 6.486481155000000, 3.753742535000000, -0.006821560000000 ] # b - [ -4.217733610000000, 0.000000000000000, 10.518060300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.151334600000000, 0.673708260000000, 0.500814550000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.326291740000000, 0.848665400000000, 0.999185450000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.673708260000000, 0.151334600000000, 0.000814550000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.848665400000000, 0.326291740000000, 0.499185450000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Si # 7 coordinates: [ 0.343070830000000, 0.418109790000000, 0.753144250000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.822126580000000, 0.177873420000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.418109790000000, 0.343070830000000, 0.253144250000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.581890210000000, 0.656929170000000, 0.746855750000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.177873420000000, 0.822126580000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.656929170000000, 0.581890210000000, 0.246855750000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.196365510000000, 0.372676150000000, 0.619118600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.286528500000000, 0.463203440000000, 0.888201780000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.583046740000000, 0.213009500000000, 0.751874040000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.372676150000000, 0.196365510000000, 0.119118600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.463203440000000, 0.286528500000000, 0.388201780000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.879535870000000, 0.029933770000000, 0.615872260000000 ] mass: 15.999400 - 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symbol: O # 58 coordinates: [ 0.101971880000000, 0.685018620000000, 0.248125960000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 59 coordinates: [ 0.125134030000000, 0.411662530000000, 0.111798220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.215479170000000, 0.411844680000000, 0.380881400000000 ] mass: 15.999400 reduced_to: 42supercell: lattice: - [ 12.972962310000000, 0.000000000000000, -0.013643120000000 ] # a - [ 0.000000000000000, 15.014970140000001, 0.000000000000000 ] # b - [ -4.217733610000000, 0.000000000000000, 10.518060300000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.412521430000000, 0.130593415000000, 0.500814550000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.412521430000000, 0.630593415000000, 0.500814550000000 ] mass: 137.327000 reduced_to: 3 - 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