# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/421ac466-53a9-4143-a7d7-49be6ef027fe/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 KSrCO3F / P-6m2 (187) / materials id 865427](https://mdr.nims.go.jp/datasets/7d1436f0-84cf-4f9b-ac0f-fecc37cb7726) ## 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: "P-6m2" number: 187 Hall_symbol: "P -6 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.244380860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.622190430000000, 4.541767050000000, 0.000000000000000 ] # b - 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[ 5.244380860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.622190430000000, 4.541767050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.705891690000000 ] # c points: - symbol: K # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.857117040000000, 0.714234090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.857117040000000, 0.142882960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.285765910000000, 0.142882960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7supercell: lattice: - [ 10.488761719999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.244380860000000, 9.083534100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.117675069999999 ] # c points: - symbol: K # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - 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