# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d6de99d-b75c-43a4-854c-055eda33f181/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 / P3m1 (156) / materials id 570791](https://mdr.nims.go.jp/datasets/c9a2923c-badf-44db-85c6-5c4a26b1323f) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.080198640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540099320000000, 2.667530270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.870755910000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.263154730000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052651960000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.842091540000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315792900000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210591220000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631607420000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578950450000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368452170000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789457880000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473745330000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526312310000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.105307860000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000022710000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157934380000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736895310000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684236850000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.894742260000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.421084120000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947368250000000 ] mass: 28.085500 - symbol: C # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381492920000000 ] mass: 12.010700 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171114520000000 ] mass: 12.010700 - symbol: C # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276204550000000 ] mass: 12.010700 - symbol: C # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223677620000000 ] mass: 12.010700 - symbol: C # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592140340000000 ] mass: 12.010700 - symbol: C # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.644646870000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328983530000000 ] mass: 12.010700 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855279340000000 ] mass: 12.010700 - symbol: C # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.013063990000000 ] mass: 12.010700 - symbol: C # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539362590000000 ] mass: 12.010700 - symbol: C # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.065842510000000 ] mass: 12.010700 - symbol: C # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802506110000000 ] mass: 12.010700 - symbol: C # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.486833870000000 ] mass: 12.010700 - symbol: C # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.434266050000000 ] mass: 12.010700 - symbol: C # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697417860000000 ] mass: 12.010700 - symbol: C # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749981870000000 ] mass: 12.010700 - symbol: C # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960558130000000 ] mass: 12.010700 - symbol: C # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118345620000000 ] mass: 12.010700 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.907782030000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324654386575536, 0.187439297549190, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374878595098379, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.020889580308280 ] # c*unit_cell: lattice: - [ 3.080198640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540099320000000, 2.667530270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.870755910000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.263154730000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052651960000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.842091540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315792900000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210591220000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631607420000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578950450000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368452170000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789457880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473745330000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526312310000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.105307860000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000022710000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157934380000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736895310000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684236850000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.894742260000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.421084120000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947368250000000 ] mass: 28.085500 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381492920000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171114520000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276204550000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223677620000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592140340000000 ] mass: 12.010700 reduced_to: 24 - symbol: C # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.644646870000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328983530000000 ] mass: 12.010700 reduced_to: 26 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855279340000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.013063990000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539362590000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.065842510000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802506110000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.486833870000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.434266050000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697417860000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749981870000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960558130000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118345620000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.907782030000000 ] mass: 12.010700 reduced_to: 38supercell: lattice: - [ 3.080198640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540099320000000, 2.667530270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.870755910000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.263154730000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052651960000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.842091540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315792900000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210591220000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631607420000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578950450000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368452170000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789457880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473745330000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526312310000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.105307860000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000022710000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157934380000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736895310000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684236850000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.894742260000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.421084120000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947368250000000 ] mass: 28.085500 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381492920000000 ] mass: 12.010700 reduced_to: 20 - 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