# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf2763f1-e448-453f-87c4-e5e1a3809ba8/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 KSiHO3 / Cmce (64) / materials id 707195](https://mdr.nims.go.jp/datasets/77231296-4f4c-4990-9f04-05e9ff713a7d) ## 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: - 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symbol: Si # 9 coordinates: [ 0.512410790000000, 0.487589210000000, 0.814677790000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.487589210000000, 0.512410790000000, 0.185322210000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.987589210000000, 0.012410790000000, 0.314677790000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.012410790000000, 0.987589210000000, 0.685322210000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.303272010000000, 0.303272010000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.803272010000000, 0.803272010000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.696727990000000, 0.696727990000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.196727990000000, 0.196727990000000, 0.500000000000000 ] mass: 28.085500 - symbol: H # 17 coordinates: [ 0.822689870000000, 0.177310130000000, 0.806529000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.177310130000000, 0.822689870000000, 0.193471000000000 ] mass: 1.007940 - 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symbol: O # 96 coordinates: [ 0.000000000000000, 0.823777990000000, 0.702850330000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 11.622118380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.626809189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.332942760000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.822689600000000, 0.542922400000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.177310400000000, 0.457077600000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.677310400000000, 0.042922400000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.322689600000000, 0.957077600000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.761312500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.250000000000000, 0.238687500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.750000000000000, 0.238687500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.761312500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.322689600000000, 0.542922400000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.677310400000000, 0.457077600000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.177310400000000, 0.042922400000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.822689600000000, 0.957077600000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 13 coordinates: [ 0.750000000000000, 0.261312500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.738687500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.738687500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 16 coordinates: [ 0.250000000000000, 0.261312500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.987589210000000, 0.814677790000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.012410790000000, 0.185322210000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.512410790000000, 0.314677790000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.487589210000000, 0.685322210000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.303272010000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.803272010000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.696727990000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.196727990000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 24 - 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