# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f754423-a1ff-4832-818c-6dc87cb97848/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 Ca2SiCl2O3 / I4 (79) / materials id 556364](https://mdr.nims.go.jp/datasets/3995b7c5-29a7-4263-a36c-1850a1094c9a) ## 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: "I4" number: 79 Hall_symbol: "I 4"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, 2 ]primitive_cell: lattice: - 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symbol: Si # 9 coordinates: [ 0.106444570000000, 0.191692410000000, 0.293827740000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.191692410000000, 0.897864670000000, 0.085247840000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.897864670000000, 0.812616830000000, 0.706172260000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.812616830000000, 0.106444570000000, 0.914752160000000 ] mass: 28.085500 - symbol: Cl # 13 coordinates: [ 0.252092680000000, 0.752092680000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.752092680000000, 0.252092680000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.582354410000000, 0.756767040000000, 0.334823810000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.717969810000000, 0.717969810000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.286334050000000, 0.286334050000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.421943230000000, 0.247530600000000, 0.665176190000000 ] mass: 35.453000 - 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