# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16e400af-2ec0-4c59-b156-da72a77f89a0/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 582034](https://mdr.nims.go.jp/datasets/2f6c2056-435e-4ae0-aa76-ea99eddaceb1) ## 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: - [ 3.080911050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540455520000000, 2.668147240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 52.889646569999996 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476225310000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190481310000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619099630000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095182790000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761855650000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904735010000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714269290000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285713590000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.952310020000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523800020000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142839710000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238056300000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999967820000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428583470000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333353950000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.047609380000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809435200000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666683100000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571457440000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380927040000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857094070000000 ] mass: 28.085500 - symbol: C # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.273769500000000 ] mass: 12.010700 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.702406650000000 ] mass: 12.010700 - symbol: C # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.940449690000000 ] mass: 12.010700 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.654812790000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797583070000000 ] mass: 12.010700 - symbol: C # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321529230000000 ] mass: 12.010700 - symbol: C # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083322840000000 ] mass: 12.010700 - symbol: C # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607273880000000 ] mass: 12.010700 - symbol: C # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035784560000000 ] mass: 12.010700 - symbol: C # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226195770000000 ] mass: 12.010700 - symbol: C # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178656180000000 ] mass: 12.010700 - symbol: C # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.511939550000000 ] mass: 12.010700 - symbol: C # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892910890000000 ] mass: 12.010700 - symbol: C # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464399970000000 ] mass: 12.010700 - symbol: C # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.559513290000000 ] mass: 12.010700 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.988023620000000 ] mass: 12.010700 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.845151280000000 ] mass: 12.010700 - symbol: C # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.369067210000000 ] mass: 12.010700 - symbol: C # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.130895630000000 ] mass: 12.010700 - symbol: C # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416639760000000 ] mass: 12.010700 - symbol: C # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749994490000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324579315589134, 0.187395954346621, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374791909909739, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.018907292161170 ] # c*unit_cell: lattice: - [ 3.080911050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540455520000000, 2.668147240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 52.889646569999996 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476225310000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190481310000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619099630000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095182790000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761855650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904735010000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714269290000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285713590000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.952310020000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523800020000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142839710000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238056300000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999967820000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428583470000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333353950000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.047609380000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809435200000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666683100000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571457440000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380927040000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857094070000000 ] mass: 28.085500 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.273769500000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.702406650000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.940449690000000 ] mass: 12.010700 reduced_to: 24 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.654812790000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797583070000000 ] mass: 12.010700 reduced_to: 26 - symbol: C # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321529230000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083322840000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607273880000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035784560000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226195770000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178656180000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.511939550000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892910890000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464399970000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.559513290000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.988023620000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.845151280000000 ] mass: 12.010700 reduced_to: 38 - symbol: C # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.369067210000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.130895630000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416639760000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749994490000000 ] mass: 12.010700 reduced_to: 42supercell: lattice: - [ 3.080911050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540455520000000, 2.668147240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 52.889646569999996 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476225310000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190481310000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619099630000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095182790000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761855650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904735010000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714269290000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285713590000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.952310020000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523800020000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142839710000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238056300000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999967820000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428583470000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333353950000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.047609380000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809435200000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666683100000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571457440000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380927040000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857094070000000 ] mass: 28.085500 reduced_to: 21 - 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