# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d778bd36-4f20-4b27-a623-be1d438c5563/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 / R3m (160) / materials id 570690](https://mdr.nims.go.jp/datasets/3fad0258-9d08-448a-9a31-a134b0b53675) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.540048706666668, 0.889147533333333, 22.677288246666645 ] # a - [ -1.540048703333332, 0.889147533333333, 22.677288246666645 ] # b - [ -0.000000003333332, -1.778295066666668, 22.677288246666645 ] # c points: - symbol: Si # 1 coordinates: [ 0.888892380000000, 0.888892370000001, 0.888892380000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.518507730000000, 0.518507740000001, 0.518507730000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.148141530000000, 0.148141530000000, 0.148141530000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.296251070000000, 0.296251070000001, 0.296251070000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.592597120000000, 0.592597130000001, 0.592597120000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.999970990000000, 0.999970980000001, 0.999970990000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.444422510000000, 0.444422520000000, 0.444422510000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.370336690000000, 0.370336700000000, 0.370336690000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.740722880000000, 0.740722870000000, 0.740722880000000 ] mass: 28.085500 - symbol: C # 10 coordinates: [ 0.398110000000000, 0.398110010000000, 0.398110000000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.768581170000000, 0.768581160000000, 0.768581170000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.324032010000000, 0.324032010000001, 0.324032010000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.027830550000000, 0.027830550000000, 0.027830550000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.472195140000000, 0.472195150000000, 0.472195140000000 ] mass: 12.010700 - symbol: C # 15 coordinates: [ 0.916750460000000, 0.916750450000001, 0.916750460000000 ] mass: 12.010700 - symbol: C # 16 coordinates: [ 0.175999760000000, 0.175999760000001, 0.175999760000000 ] mass: 12.010700 - symbol: C # 17 coordinates: [ 0.546280290000000, 0.546280300000001, 0.546280290000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.620377730000000, 0.620377740000001, 0.620377730000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324665056615856, 0.187445457449272, 0.014698994417127 ] # a* - [ -0.324665056615856, 0.187445458666412, 0.014698994417127 ] # b* - [ -0.000000000000000, -0.374890916115683, 0.014698994417127 ] # c*unit_cell: lattice: - [ 3.080097410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540048700000000, 2.667442600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.031864740000003 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222225710000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.185174400000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148141530000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296251070000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259263790000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333304320000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111089180000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.037003360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074056210000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555559040000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.518507730000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.481474870000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629584400000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592597130000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666637650000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444422510000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.370336700000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407389540000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.888892370000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.851841060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.814808200000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962917740000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.925930460000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999970990000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777755840000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.703670030000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740722880000000 ] mass: 28.085500 reduced_to: 9 - symbol: C # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.064776670000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.101914500000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.324032010000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.027830550000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138861810000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250083790000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.175999760000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.212946960000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.287044400000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398110000000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435247830000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.657365340000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.361163880000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.472195150000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583417120000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509333090000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.546280290000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.620377730000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.731443330000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768581160000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.990698680000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694497220000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.805528480000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916750450000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842666430000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.879613630000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953711060000000 ] mass: 12.010700 reduced_to: 36supercell: lattice: - [ 3.080097410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540048700000000, 2.667442600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.031864740000003 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222225710000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.185174400000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148141530000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296251070000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259263790000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333304320000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111089180000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.037003360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074056210000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555559040000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.518507730000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.481474870000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629584400000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592597130000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666637650000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444422510000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.370336700000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407389540000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.888892370000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.851841060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.814808200000000 ] mass: 28.085500 reduced_to: 3 - 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