# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc38f265-5548-4d7c-87cb-0f7753e51012/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 SiC / F-43m (216) / materials id 8062](https://mdr.nims.go.jp/datasets/0c24827c-bfb1-4e50-8312-c054ec2069cb) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.179542520000000, 2.179542520000000 ] # a - [ 2.179542520000000, 0.000000000000000, 2.179542520000000 ] # b - [ 2.179542520000000, 2.179542520000000, 0.000000000000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: Si # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.229405939738216, 0.229405939738216, 0.229405939738216 ] # a* - [ 0.229405939738216, -0.229405939738216, 0.229405939738216 ] # b* - [ 0.229405939738216, 0.229405939738216, -0.229405939738216 ] # c*unit_cell: lattice: - [ 4.359085040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.359085040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.359085040000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5supercell: lattice: - [ 8.718170080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.718170080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.718170080000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33born_effective_charge:- # 1 (C) - 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