# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9ea170b-3b52-484b-98c4-18ebd6211bfc/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 SiO2 / P4_2/ncm (138) / materials id 600109](https://mdr.nims.go.jp/datasets/3b091dd1-3abf-4caf-b82e-abc077b23309) ## 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: "P4_2/ncm" number: 138 Hall_symbol: "P 4n 2ab -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.023208629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.023208629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 34.455698200000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.349588430000000, 0.450901110000000, 0.653417370000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.049098890000000, 0.849588430000000, 0.153417370000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.950901110000000, 0.150411570000000, 0.153417370000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.849588430000000, 0.049098890000000, 0.346582630000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.150411570000000, 0.950901110000000, 0.346582630000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.650411570000000, 0.549098890000000, 0.653417370000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.450901110000000, 0.349588430000000, 0.846582630000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.549098890000000, 0.650411570000000, 0.846582630000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.150411570000000, 0.049098890000000, 0.846582630000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.450901110000000, 0.650411570000000, 0.346582630000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.549098890000000, 0.349588430000000, 0.346582630000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.650411570000000, 0.450901110000000, 0.153417370000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.349588430000000, 0.549098890000000, 0.153417370000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.849588430000000, 0.950901110000000, 0.846582630000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.049098890000000, 0.150411570000000, 0.653417370000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.950901110000000, 0.849588430000000, 0.653417370000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.296745680000000, 0.796745680000000, 0.207520390000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.703254320000000, 0.796745680000000, 0.707520390000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.296745680000000, 0.203254320000000, 0.707520390000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.796745680000000, 0.703254320000000, 0.792479610000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.203254320000000, 0.296745680000000, 0.792479610000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.703254320000000, 0.203254320000000, 0.207520390000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.796745680000000, 0.296745680000000, 0.292479610000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.203254320000000, 0.703254320000000, 0.292479610000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.345656990000000, 0.845656990000000, 0.022303930000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.654343010000000, 0.845656990000000, 0.522303930000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.345656990000000, 0.154343010000000, 0.522303930000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.845656990000000, 0.654343010000000, 0.977696070000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.154343010000000, 0.345656990000000, 0.977696070000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.654343010000000, 0.154343010000000, 0.022303930000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.845656990000000, 0.345656990000000, 0.477696070000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.154343010000000, 0.654343010000000, 0.477696070000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.358336390000000, 0.858336390000000, 0.495602180000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.641663610000000, 0.858336390000000, 0.995602180000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.358336390000000, 0.141663610000000, 0.995602180000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.858336390000000, 0.641663610000000, 0.504397820000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.141663610000000, 0.358336390000000, 0.504397820000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.641663610000000, 0.141663610000000, 0.495602180000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.858336390000000, 0.358336390000000, 0.004397820000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.141663610000000, 0.641663610000000, 0.004397820000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.205747770000000, 0.705747770000000, 0.086672040000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.794252230000000, 0.705747770000000, 0.586672040000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.205747770000000, 0.294252230000000, 0.586672040000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.705747770000000, 0.794252230000000, 0.913327960000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.294252230000000, 0.205747770000000, 0.913327960000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.794252230000000, 0.294252230000000, 0.086672040000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.705747770000000, 0.205747770000000, 0.413327960000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.294252230000000, 0.794252230000000, 0.413327960000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.393580810000000, 0.893580810000000, 0.815908610000000 ] mass: 28.085500 - symbol: Si # 50 coordinates: [ 0.606419190000000, 0.893580810000000, 0.315908610000000 ] mass: 28.085500 - symbol: Si # 51 coordinates: [ 0.393580810000000, 0.106419190000000, 0.315908610000000 ] mass: 28.085500 - symbol: Si # 52 coordinates: [ 0.893580810000000, 0.606419190000000, 0.184091390000000 ] mass: 28.085500 - symbol: Si # 53 coordinates: [ 0.106419190000000, 0.393580810000000, 0.184091390000000 ] mass: 28.085500 - symbol: Si # 54 coordinates: [ 0.606419190000000, 0.106419190000000, 0.815908610000000 ] mass: 28.085500 - symbol: Si # 55 coordinates: [ 0.893580810000000, 0.393580810000000, 0.684091390000000 ] mass: 28.085500 - symbol: Si # 56 coordinates: [ 0.106419190000000, 0.606419190000000, 0.684091390000000 ] mass: 28.085500 - symbol: Si # 57 coordinates: [ 0.500000000000000, 0.000000000000000, 0.240505080000000 ] mass: 28.085500 - symbol: Si # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740505080000000 ] mass: 28.085500 - symbol: Si # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.759494920000000 ] mass: 28.085500 - symbol: Si # 60 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259494920000000 ] mass: 28.085500 - symbol: O # 61 coordinates: [ 0.257545650000000, 0.571357880000000, 0.670579120000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.928642120000000, 0.757545650000000, 0.170579120000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.071357880000000, 0.242454350000000, 0.170579120000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.757545650000000, 0.928642120000000, 0.329420880000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.242454350000000, 0.071357880000000, 0.329420880000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.742454350000000, 0.428642120000000, 0.670579120000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.571357880000000, 0.257545650000000, 0.829420880000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.428642120000000, 0.742454350000000, 0.829420880000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.242454350000000, 0.928642120000000, 0.829420880000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.571357880000000, 0.742454350000000, 0.329420880000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.428642120000000, 0.257545650000000, 0.329420880000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.742454350000000, 0.571357880000000, 0.170579120000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.257545650000000, 0.428642120000000, 0.170579120000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.757545650000000, 0.071357880000000, 0.829420880000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.928642120000000, 0.242454350000000, 0.670579120000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.071357880000000, 0.757545650000000, 0.670579120000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.285801410000000, 0.401662620000000, 0.612720170000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.098337380000000, 0.785801410000000, 0.112720170000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.901662620000000, 0.214198590000000, 0.112720170000000 ] mass: 15.999400 - 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symbol: O # 110 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145426380000000 ] mass: 15.999400 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354573620000000 ] mass: 15.999400 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.854573620000000 ] mass: 15.999400 - symbol: O # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854573620000000 ] mass: 15.999400 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354573620000000 ] mass: 15.999400 - symbol: O # 115 coordinates: [ 0.500000000000000, 0.500000000000000, 0.145426380000000 ] mass: 15.999400 - symbol: O # 116 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645426380000000 ] mass: 15.999400 - symbol: O # 117 coordinates: [ 0.410013130000000, 0.910013130000000, 0.211844230000000 ] mass: 15.999400 - symbol: O # 118 coordinates: [ 0.589986870000000, 0.910013130000000, 0.711844230000000 ] mass: 15.999400 - symbol: O # 119 coordinates: [ 0.410013130000000, 0.089986870000000, 0.711844230000000 ] mass: 15.999400 - 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symbol: O # 130 coordinates: [ 0.746566770000000, 0.753433230000000, 0.494128010000000 ] mass: 15.999400 - symbol: O # 131 coordinates: [ 0.253433230000000, 0.246566770000000, 0.494128010000000 ] mass: 15.999400 - symbol: O # 132 coordinates: [ 0.753433230000000, 0.746566770000000, 0.005871990000000 ] mass: 15.999400 - symbol: O # 133 coordinates: [ 0.246566770000000, 0.253433230000000, 0.005871990000000 ] mass: 15.999400 - symbol: O # 134 coordinates: [ 0.746566770000000, 0.246566770000000, 0.994128010000000 ] mass: 15.999400 - symbol: O # 135 coordinates: [ 0.753433230000000, 0.253433230000000, 0.505871990000000 ] mass: 15.999400 - symbol: O # 136 coordinates: [ 0.246566770000000, 0.746566770000000, 0.505871990000000 ] mass: 15.999400 - symbol: O # 137 coordinates: [ 0.312857480000000, 0.000886830000000, 0.014162230000000 ] mass: 15.999400 - symbol: O # 138 coordinates: [ 0.499113170000000, 0.812857480000000, 0.514162230000000 ] mass: 15.999400 - symbol: O # 139 coordinates: [ 0.500886830000000, 0.187142520000000, 0.514162230000000 ] mass: 15.999400 - symbol: O # 140 coordinates: [ 0.812857480000000, 0.499113170000000, 0.985837770000000 ] mass: 15.999400 - symbol: O # 141 coordinates: [ 0.187142520000000, 0.500886830000000, 0.985837770000000 ] mass: 15.999400 - symbol: O # 142 coordinates: [ 0.687142520000000, 0.999113170000000, 0.014162230000000 ] mass: 15.999400 - symbol: O # 143 coordinates: [ 0.000886830000000, 0.312857480000000, 0.485837770000000 ] mass: 15.999400 - symbol: O # 144 coordinates: [ 0.999113170000000, 0.687142520000000, 0.485837770000000 ] mass: 15.999400 - symbol: O # 145 coordinates: [ 0.187142520000000, 0.499113170000000, 0.485837770000000 ] mass: 15.999400 - symbol: O # 146 coordinates: [ 0.000886830000000, 0.687142520000000, 0.985837770000000 ] mass: 15.999400 - symbol: O # 147 coordinates: [ 0.999113170000000, 0.312857480000000, 0.985837770000000 ] mass: 15.999400 - symbol: O # 148 coordinates: [ 0.687142520000000, 0.000886830000000, 0.514162230000000 ] mass: 15.999400 - symbol: O # 149 coordinates: [ 0.312857480000000, 0.999113170000000, 0.514162230000000 ] mass: 15.999400 - symbol: O # 150 coordinates: [ 0.812857480000000, 0.500886830000000, 0.485837770000000 ] mass: 15.999400 - symbol: O # 151 coordinates: [ 0.499113170000000, 0.187142520000000, 0.014162230000000 ] mass: 15.999400 - symbol: O # 152 coordinates: [ 0.500886830000000, 0.812857480000000, 0.014162230000000 ] mass: 15.999400 - symbol: O # 153 coordinates: [ 0.310901410000000, 0.810901410000000, 0.067347780000000 ] mass: 15.999400 - symbol: O # 154 coordinates: [ 0.689098590000000, 0.810901410000000, 0.567347780000000 ] mass: 15.999400 - symbol: O # 155 coordinates: [ 0.310901410000000, 0.189098590000000, 0.567347780000000 ] mass: 15.999400 - symbol: O # 156 coordinates: [ 0.810901410000000, 0.689098590000000, 0.932652220000000 ] mass: 15.999400 - symbol: O # 157 coordinates: [ 0.189098590000000, 0.310901410000000, 0.932652220000000 ] mass: 15.999400 - symbol: O # 158 coordinates: [ 0.689098590000000, 0.189098590000000, 0.067347780000000 ] mass: 15.999400 - symbol: O # 159 coordinates: [ 0.810901410000000, 0.310901410000000, 0.432652220000000 ] mass: 15.999400 - symbol: O # 160 coordinates: [ 0.189098590000000, 0.689098590000000, 0.432652220000000 ] mass: 15.999400 - symbol: O # 161 coordinates: [ 0.371239550000000, 0.871239550000000, 0.448482130000000 ] mass: 15.999400 - symbol: O # 162 coordinates: [ 0.628760450000000, 0.871239550000000, 0.948482130000000 ] mass: 15.999400 - symbol: O # 163 coordinates: [ 0.371239550000000, 0.128760450000000, 0.948482130000000 ] mass: 15.999400 - symbol: O # 164 coordinates: [ 0.871239550000000, 0.628760450000000, 0.551517870000000 ] mass: 15.999400 - symbol: O # 165 coordinates: [ 0.128760450000000, 0.371239550000000, 0.551517870000000 ] mass: 15.999400 - symbol: O # 166 coordinates: [ 0.628760450000000, 0.128760450000000, 0.448482130000000 ] mass: 15.999400 - symbol: O # 167 coordinates: [ 0.871239550000000, 0.371239550000000, 0.051517870000000 ] mass: 15.999400 - symbol: O # 168 coordinates: [ 0.128760450000000, 0.628760450000000, 0.051517870000000 ] mass: 15.999400 - symbol: O # 169 coordinates: [ 0.406917910000000, 0.906917910000000, 0.768723690000000 ] mass: 15.999400 - symbol: O # 170 coordinates: [ 0.593082090000000, 0.906917910000000, 0.268723690000000 ] mass: 15.999400 - symbol: O # 171 coordinates: [ 0.406917910000000, 0.093082090000000, 0.268723690000000 ] mass: 15.999400 - symbol: O # 172 coordinates: [ 0.906917910000000, 0.593082090000000, 0.231276310000000 ] mass: 15.999400 - symbol: O # 173 coordinates: [ 0.093082090000000, 0.406917910000000, 0.231276310000000 ] mass: 15.999400 - symbol: O # 174 coordinates: [ 0.593082090000000, 0.093082090000000, 0.768723690000000 ] mass: 15.999400 - symbol: O # 175 coordinates: [ 0.906917910000000, 0.406917910000000, 0.731276310000000 ] mass: 15.999400 - symbol: O # 176 coordinates: [ 0.093082090000000, 0.593082090000000, 0.731276310000000 ] mass: 15.999400 - symbol: O # 177 coordinates: [ 0.500000000000000, 0.000000000000000, 0.835061100000000 ] mass: 15.999400 - symbol: O # 178 coordinates: [ 0.500000000000000, 0.000000000000000, 0.335061100000000 ] mass: 15.999400 - symbol: O # 179 coordinates: [ 0.000000000000000, 0.500000000000000, 0.164938900000000 ] mass: 15.999400 - symbol: O # 180 coordinates: [ 0.000000000000000, 0.500000000000000, 0.664938900000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.099768451093290, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.099768451093290, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.029022775687071 ] # c*unit_cell: lattice: - [ 10.023208629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.023208629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 34.455698200000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.349588430000000, 0.450901110000000, 0.653417370000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.049098890000000, 0.849588430000000, 0.153417370000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.950901110000000, 0.150411570000000, 0.153417370000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.849588430000000, 0.049098890000000, 0.346582630000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.150411570000000, 0.950901110000000, 0.346582630000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.650411570000000, 0.549098890000000, 0.653417370000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.450901110000000, 0.349588430000000, 0.846582630000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.549098890000000, 0.650411570000000, 0.846582630000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.150411570000000, 0.049098890000000, 0.846582630000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.450901110000000, 0.650411570000000, 0.346582630000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.549098890000000, 0.349588430000000, 0.346582630000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.650411570000000, 0.450901110000000, 0.153417370000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.349588430000000, 0.549098890000000, 0.153417370000000 ] mass: 28.085500 reduced_to: 13 - 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