# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a9e3903-1a44-4599-aa7d-ca42ba82f492/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 K2S3 / Cmc2_1 (36) / materials id 7667](https://mdr.nims.go.jp/datasets/207e761e-54ea-4e01-ae94-855d0527b670) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: K # 63 coordinates: [ 0.250000000000000, 0.602945070000000, 0.943111125000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.750000000000000, 0.602945070000000, 0.943111125000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.000000000000000, 0.419961970000000, 0.329281470000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 66 coordinates: [ 0.500000000000000, 0.419961970000000, 0.329281470000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 67 coordinates: [ 0.000000000000000, 0.419961970000000, 0.829281470000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 68 coordinates: [ 0.500000000000000, 0.419961970000000, 0.829281470000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 69 coordinates: [ 0.000000000000000, 0.580038030000000, 0.079281470000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 70 coordinates: [ 0.500000000000000, 0.580038030000000, 0.079281470000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 71 coordinates: [ 0.000000000000000, 0.580038030000000, 0.579281470000000 ] mass: 39.098300 reduced_to: 53 - 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