# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/288d3c57-224a-4551-8214-a6da6951bcaf/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 Ca2Th(Si2O5)4 / I422 (97) / materials id 555528](https://mdr.nims.go.jp/datasets/4629d40a-61d9-47c6-a8ce-c90c3010efaa) ## 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: "I422" number: 97 Hall_symbol: "I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Si # 9 coordinates: [ 0.104586060000000, 0.521502320000000, 0.919582200000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.521502320000000, 0.601920120000000, 0.416916260000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.895413940000000, 0.814996140000000, 0.416916260000000 ] mass: 28.085500 - symbol: O # 12 coordinates: [ 0.023347100000000, 0.663783080000000, 0.847180860000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.954208640000000, 0.454208640000000, 0.908417280000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.976652900000000, 0.823833760000000, 0.640435980000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.663783080000000, 0.816602220000000, 0.640435980000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.576835610000000, 0.377717120000000, 0.703704990000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.336216920000000, 0.976652900000000, 0.152819140000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.126869380000000, 0.325987870000000, 0.703704990000000 ] mass: 15.999400 - 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