# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01b7e9d9-7921-4e70-8e2c-8cf6d5ac2b2c/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 / P6_3mc (186) / materials id 7140](https://mdr.nims.go.jp/datasets/3c7de5f2-1578-423d-9ac1-1b9c9ddfe980) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.077759610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.538879800000000, 2.665418010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.049739800000000 ] # c points: - symbol: C # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875435470000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375435470000000 ] mass: 12.010700 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499564530000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999564530000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.324911665209617, 0.187587836691867, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.375175674602724, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198030005427210 ] # c*unit_cell: lattice: - [ 3.077759610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.538879800000000, 2.665418010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.049739800000000 ] # c points: - symbol: C # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875435470000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375435470000000 ] mass: 12.010700 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499564530000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999564530000000 ] mass: 28.085500 reduced_to: 4supercell: lattice: - [ 12.311038440000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.155519200000000, 10.661672039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.099479600000000 ] # c points: - symbol: C # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.437717735000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.437717735000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.437717735000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.437717735000000 ] mass: 12.010700 reduced_to: 1 - 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symbol: Si # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.249782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.749782265000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.499782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.999782265000000 ] mass: 28.085500 reduced_to: 97born_effective_charge:- # 1 (C) - [ -2.670922540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.670922540000000, 0.000000000000000 ] - 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