# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79569d85-4e18-467b-9c86-035f3d1f72c3/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 / I2_12_12_1 (24) / materials id 639506](https://mdr.nims.go.jp/datasets/c3c69b66-75eb-4ceb-8879-5635b53d8ee6) ## 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: "I2_12_12_1" number: 24 Hall_symbol: "I 2b 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.086543280000000, 4.603321710000000, 8.702843395000000 ] # a - [ 4.086543280000000, -4.603321710000000, 8.702843395000000 ] # b - [ 4.086543280000000, 4.603321710000000, -8.702843395000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.936991840000000, 0.432523310000000, 0.233350450000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.563008160000000, 0.796358610000000, 0.495531470000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.800827140000000, 0.067476690000000, 0.004468530000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.699172860000000, 0.703641390000000, 0.266649550000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.116786290000000, 0.965546760000000, 0.024199790000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.383213710000000, 0.407413500000000, 0.848760470000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.058653030000000, 0.534453240000000, 0.651239530000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.441346970000000, 0.092586500000000, 0.475800210000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.416618760000000, 0.393768000000000, 0.150995800000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.083381240000000, 0.234377040000000, 0.977149240000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.757227800000000, 0.106232000000000, 0.522850760000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.742772200000000, 0.265622960000000, 0.349004200000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.799823880000000, 0.250000000000000, 0.049823880000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.700176120000000, 0.750000000000000, 0.450176120000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.055150760000000, 0.487958930000000, 0.467295550000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.444849240000000, 0.912144790000000, 0.432808170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.979336620000000, 0.012041070000000, 0.067191830000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.520663380000000, 0.587855210000000, 0.032704450000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.051930690000000, 0.395329900000000, 0.163554870000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.448069310000000, 0.611624180000000, 0.343399210000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.768224970000000, 0.104670100000000, 0.156600790000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.731775030000000, 0.888375820000000, 0.336445130000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.843144030000000, 0.593144030000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.656855970000000, 0.906855970000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.097106200000000, 0.054392240000000, 0.938260360000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.402893800000000, 0.341154160000000, 0.957286040000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.883868120000000, 0.445607760000000, 0.542713960000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.616131880000000, 0.158845840000000, 0.561739640000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.093462510000000, 0.750000000000000, 0.843462510000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.406537490000000, 0.250000000000000, 0.656537490000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.297662910000000, 0.047662910000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.202337090000000, 0.452337090000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.565290270000000, 0.315290270000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.934709730000000, 0.184709730000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.303999410000000, 0.053999410000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.196000590000000, 0.446000590000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.108617218499812, 0.057452487343075 ] # a* - [ 0.122352796909568, 0.000000000000000, 0.057452487343075 ] # b* - [ 0.122352796909568, 0.108617218499812, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.173086560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.206643420000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.405686790000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.364440960000000, 0.868909490000000, 0.068082350000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.364440960000000, 0.131090510000000, 0.431917650000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.635559040000000, 0.368909490000000, 0.431917650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.635559040000000, 0.631090510000000, 0.068082350000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.936480130000000, 0.087719660000000, 0.029066630000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.936480130000000, 0.912280340000000, 0.470933370000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.063519870000000, 0.587719660000000, 0.470933370000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.063519870000000, 0.412280340000000, 0.029066630000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.064072520000000, 0.086923280000000, 0.329695480000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.064072520000000, 0.913076720000000, 0.170304520000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.935927480000000, 0.586923280000000, 0.170304520000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.935927480000000, 0.413076720000000, 0.329695480000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.864440960000000, 0.368909490000000, 0.568082350000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.864440960000000, 0.631090510000000, 0.931917650000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 15 coordinates: [ 0.135559040000000, 0.868909490000000, 0.931917650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 16 coordinates: [ 0.135559040000000, 0.131090510000000, 0.568082350000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.436480130000000, 0.587719660000000, 0.529066630000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 18 coordinates: [ 0.436480130000000, 0.412280340000000, 0.970933370000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.563519870000000, 0.087719660000000, 0.970933370000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.563519870000000, 0.912280340000000, 0.529066630000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 21 coordinates: [ 0.564072520000000, 0.586923280000000, 0.829695480000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 22 coordinates: [ 0.564072520000000, 0.413076720000000, 0.670304520000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 23 coordinates: [ 0.435927480000000, 0.086923280000000, 0.670304520000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 24 coordinates: [ 0.435927480000000, 0.913076720000000, 0.829695480000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.799823880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.700176120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.450051860000000, 0.017243690000000, 0.037907070000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.450051860000000, 0.982756310000000, 0.462092930000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.549948140000000, 0.517243690000000, 0.462092930000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.549948140000000, 0.482756310000000, 0.037907070000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.253477040000000, 0.910077830000000, 0.141852860000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.253477040000000, 0.089922170000000, 0.358147140000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.746522960000000, 0.410077830000000, 0.358147140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.746522960000000, 0.589922170000000, 0.141852860000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.750000000000000, 0.093144030000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.250000000000000, 0.406855970000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.947773200000000, 0.990487160000000, 0.106619040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.947773200000000, 0.009512840000000, 0.393380960000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.052226800000000, 0.490487160000000, 0.393380960000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.052226800000000, 0.509512840000000, 0.106619040000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.750000000000000, 0.093462510000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.250000000000000, 0.406537490000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 42 - 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symbol: O # 61 coordinates: [ 0.447773200000000, 0.490487160000000, 0.606619040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.447773200000000, 0.509512840000000, 0.893380960000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.552226800000000, 0.990487160000000, 0.893380960000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.552226800000000, 0.009512840000000, 0.606619040000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.593462510000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.906537490000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.500000000000000, 0.750000000000000, 0.547662910000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.250000000000000, 0.952337090000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.750000000000000, 0.815290270000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.684709730000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.553999410000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.446000590000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 16.346173120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.206643420000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.405686790000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.182220480000000, 0.868909490000000, 0.068082350000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.682220480000000, 0.868909490000000, 0.068082350000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.182220480000000, 0.131090510000000, 0.431917650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.682220480000000, 0.131090510000000, 0.431917650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.317779520000000, 0.368909490000000, 0.431917650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.817779520000000, 0.368909490000000, 0.431917650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.317779520000000, 0.631090510000000, 0.068082350000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.817779520000000, 0.631090510000000, 0.068082350000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.468240065000000, 0.087719660000000, 0.029066630000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.968240065000000, 0.087719660000000, 0.029066630000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.468240065000000, 0.912280340000000, 0.470933370000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.968240065000000, 0.912280340000000, 0.470933370000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.031759935000000, 0.587719660000000, 0.470933370000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.531759935000000, 0.587719660000000, 0.470933370000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.031759935000000, 0.412280340000000, 0.029066630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.531759935000000, 0.412280340000000, 0.029066630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.032036260000000, 0.086923280000000, 0.329695480000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.532036260000000, 0.086923280000000, 0.329695480000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.032036260000000, 0.913076720000000, 0.170304520000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.532036260000000, 0.913076720000000, 0.170304520000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.467963740000000, 0.586923280000000, 0.170304520000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.967963740000000, 0.586923280000000, 0.170304520000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.467963740000000, 0.413076720000000, 0.329695480000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.967963740000000, 0.413076720000000, 0.329695480000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.432220480000000, 0.368909490000000, 0.568082350000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.932220480000000, 0.368909490000000, 0.568082350000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.432220480000000, 0.631090510000000, 0.931917650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 28 coordinates: [ 0.932220480000000, 0.631090510000000, 0.931917650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 29 coordinates: [ 0.067779520000000, 0.868909490000000, 0.931917650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 30 coordinates: [ 0.567779520000000, 0.868909490000000, 0.931917650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 31 coordinates: [ 0.067779520000000, 0.131090510000000, 0.568082350000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.567779520000000, 0.131090510000000, 0.568082350000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 33 coordinates: [ 0.218240065000000, 0.587719660000000, 0.529066630000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.718240065000000, 0.587719660000000, 0.529066630000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 35 coordinates: [ 0.218240065000000, 0.412280340000000, 0.970933370000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.718240065000000, 0.412280340000000, 0.970933370000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 37 coordinates: [ 0.281759935000000, 0.087719660000000, 0.970933370000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.781759935000000, 0.087719660000000, 0.970933370000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 39 coordinates: [ 0.281759935000000, 0.912280340000000, 0.529066630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 40 coordinates: [ 0.781759935000000, 0.912280340000000, 0.529066630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 41 coordinates: [ 0.282036260000000, 0.586923280000000, 0.829695480000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.782036260000000, 0.586923280000000, 0.829695480000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 43 coordinates: [ 0.282036260000000, 0.413076720000000, 0.670304520000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.782036260000000, 0.413076720000000, 0.670304520000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 45 coordinates: [ 0.217963740000000, 0.086923280000000, 0.670304520000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.717963740000000, 0.086923280000000, 0.670304520000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 47 coordinates: [ 0.217963740000000, 0.913076720000000, 0.829695480000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.717963740000000, 0.913076720000000, 0.829695480000000 ] mass: 28.085500 reduced_to: 23 - symbol: O # 49 coordinates: [ 0.125000000000000, 0.799823880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - 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