# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57879767-1fb5-485b-a39d-f8245a8156ea/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 K2ScSi4O10F / I4/m (87) / materials id 557777](https://mdr.nims.go.jp/datasets/054f4b62-60ad-49fa-853a-006e1d002b89) ## 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/m" number: 87 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: [ 0.878108380000000, 0.202696050000000, 0.697786670000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.504909380000000, 0.180321710000000, 0.302213330000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.202696050000000, 0.504909380000000, 0.324587670000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.121891620000000, 0.797303950000000, 0.302213330000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.495090620000000, 0.819678290000000, 0.697786670000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.180321710000000, 0.878108380000000, 0.675412330000000 ] mass: 28.085500 - symbol: O # 15 coordinates: [ 0.317286720000000, 0.945918410000000, 0.263205130000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.263366540000000, 0.448145840000000, 0.181837660000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.181661130000000, 0.911147680000000, 0.501305270000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.918471120000000, 0.736633460000000, 0.184779300000000 ] mass: 15.999400 - 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symbol: Si # 32 coordinates: [ 0.488812830000000, 0.813400500000000, 0.845754440000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.313400500000000, 0.011187170000000, 0.095754440000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.313400500000000, 0.011187170000000, 0.595754440000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.488812830000000, 0.813400500000000, 0.154245560000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.488812830000000, 0.813400500000000, 0.654245560000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.511187170000000, 0.186599500000000, 0.154245560000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.511187170000000, 0.186599500000000, 0.654245560000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.686599500000000, 0.988812830000000, 0.095754440000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.686599500000000, 0.988812830000000, 0.595754440000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.813400500000000, 0.511187170000000, 0.154245560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 42 coordinates: [ 0.813400500000000, 0.511187170000000, 0.654245560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 43 coordinates: [ 0.186599500000000, 0.488812830000000, 0.154245560000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 44 coordinates: [ 0.186599500000000, 0.488812830000000, 0.654245560000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 45 coordinates: [ 0.011187170000000, 0.686599500000000, 0.095754440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 46 coordinates: [ 0.011187170000000, 0.686599500000000, 0.595754440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 47 coordinates: [ 0.988812830000000, 0.313400500000000, 0.095754440000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 48 coordinates: [ 0.988812830000000, 0.313400500000000, 0.595754440000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 49 coordinates: [ 0.813400500000000, 0.511187170000000, 0.345754440000000 ] mass: 28.085500 reduced_to: 33 - 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