# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eeb4e8f5-27ab-4403-be61-02869fd4750d/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 CsZr6BI14 / Cmce (64) / materials id 571410](https://mdr.nims.go.jp/datasets/453766af-a0e0-42fe-8904-fb9ee2ebd9ad) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.933616660000000, -7.079563640000000, 0.000000000000000 ] # a - [ 7.933616660000000, 7.079563640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.825558129999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Zr # 3 coordinates: [ 0.136507200000000, 0.863492800000000, 0.601073300000000 ] mass: 91.224000 - symbol: Zr # 4 coordinates: [ 0.636507200000000, 0.363492800000000, 0.898926700000000 ] mass: 91.224000 - symbol: Zr # 5 coordinates: [ 0.459146570000000, 0.327251190000000, 0.109452430000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.863492800000000, 0.136507200000000, 0.398926700000000 ] mass: 91.224000 - symbol: Zr # 7 coordinates: [ 0.040853430000000, 0.172748810000000, 0.609452430000000 ] mass: 91.224000 - symbol: Zr # 8 coordinates: [ 0.327251190000000, 0.459146570000000, 0.890547570000000 ] mass: 91.224000 - 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