# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a16089b-81bb-4d15-b0fb-0bb337e28de1/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 SiF4 / I-43m (217) / materials id 1818](https://mdr.nims.go.jp/datasets/3deced3b-15f1-47be-8eca-321cb7bc1a32) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 5.462258470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.462258470000000 ] # c points: - symbol: F # 1 coordinates: [ 0.666643800000000, 0.333356200000000, 0.666643800000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.833356200000000, 0.166643800000000, 0.166643800000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.666643800000000, 0.666643800000000, 0.333356200000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.333356200000000, 0.333356200000000, 0.333356200000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.166643800000000, 0.833356200000000, 0.166643800000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.333356200000000, 0.666643800000000, 0.666643800000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 7 coordinates: [ 0.166643800000000, 0.166643800000000, 0.833356200000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 8 coordinates: [ 0.833356200000000, 0.833356200000000, 0.833356200000000 ] mass: 18.998403 reduced_to: 4 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9supercell: lattice: - [ 10.924516940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.924516940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.924516940000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333321900000000, 0.166678100000000, 0.333321900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.833321900000000, 0.166678100000000, 0.333321900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.333321900000000, 0.666678100000000, 0.333321900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.833321900000000, 0.666678100000000, 0.333321900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.333321900000000, 0.166678100000000, 0.833321900000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 60 coordinates: [ 0.916678100000000, 0.916678100000000, 0.416678100000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.416678100000000, 0.416678100000000, 0.916678100000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 62 coordinates: [ 0.916678100000000, 0.416678100000000, 0.916678100000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 63 coordinates: [ 0.416678100000000, 0.916678100000000, 0.916678100000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 64 coordinates: [ 0.916678100000000, 0.916678100000000, 0.916678100000000 ] mass: 18.998403 reduced_to: 25 - symbol: Si # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 65 - 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