# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e97d6f46-f6ae-4069-b4a1-e9d881b0e0ef/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 / Pnnm (58) / materials id 558025](https://mdr.nims.go.jp/datasets/e404aa1e-1e37-4711-a089-265ad15b213a) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.480960390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.220269849999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.821674260000002 ] # c points: - symbol: Si # 1 coordinates: [ 0.222322060000000, 0.697620340000000, 0.666286300000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.722322060000000, 0.802379660000000, 0.166286300000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.208477670000000, 0.999740430000000, 0.773895670000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.847311470000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.511597510000000, 0.799709520000000, 0.583085940000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.152688530000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.988402490000000, 0.299709520000000, 0.083085940000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.511597510000000, 0.799709520000000, 0.416914060000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.189709310000000, 0.292109290000000, 0.316990810000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.988402490000000, 0.299709520000000, 0.916914060000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.810290690000000, 0.707890710000000, 0.316990810000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.777677940000000, 0.302379660000000, 0.666286300000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.277677940000000, 0.197620340000000, 0.166286300000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.310290690000000, 0.792109290000000, 0.816990810000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.689709310000000, 0.207890710000000, 0.183009190000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.011597510000000, 0.700290480000000, 0.083085940000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.310290690000000, 0.792109290000000, 0.183009190000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.488402490000000, 0.200290480000000, 0.583085940000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.708477670000000, 0.500259570000000, 0.273895670000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.689709310000000, 0.207890710000000, 0.816990810000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.291522330000000, 0.499740430000000, 0.273895670000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.488402490000000, 0.200290480000000, 0.416914060000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.291522330000000, 0.499740430000000, 0.726104330000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.791522330000000, 0.000259570000000, 0.773895670000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.222322060000000, 0.697620340000000, 0.333713700000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.347311470000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.189709310000000, 0.292109290000000, 0.683009190000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.277677940000000, 0.197620340000000, 0.833713700000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.810290690000000, 0.707890710000000, 0.683009190000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.708477670000000, 0.500259570000000, 0.726104330000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.208477670000000, 0.999740430000000, 0.226104330000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.722322060000000, 0.802379660000000, 0.833713700000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.011597510000000, 0.700290480000000, 0.916914060000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.791522330000000, 0.000259570000000, 0.226104330000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.777677940000000, 0.302379660000000, 0.333713700000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.652688530000000 ] mass: 28.085500 - symbol: O # 37 coordinates: [ 0.833158640000000, 0.761785740000000, 0.900836980000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.759351350000000, 0.597326740000000, 0.686199070000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.178631060000000, 0.738622180000000, 0.870979850000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.797106660000000, 0.752825410000000, 0.761929820000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.821368940000000, 0.261377820000000, 0.870979850000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.987176450000000, 0.279168800000000, 0.654499600000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.439784090000000, 0.209516500000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.702893340000000, 0.252825410000000, 0.261929820000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.297106660000000, 0.747174590000000, 0.738070180000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.512823550000000, 0.779168800000000, 0.845500400000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.833158640000000, 0.761785740000000, 0.099163020000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.475281940000000, 0.908911290000000, 0.397433780000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.750766170000000, 0.915288880000000, 0.171036200000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.797106660000000, 0.752825410000000, 0.238070180000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.666841360000000, 0.261785740000000, 0.400836980000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.202893340000000, 0.247174590000000, 0.761929820000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.249233830000000, 0.084711120000000, 0.828963800000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.297106660000000, 0.747174590000000, 0.261929820000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.240648650000000, 0.402673260000000, 0.313800930000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.251005340000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.678631060000000, 0.761377820000000, 0.370979850000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.749233830000000, 0.415288880000000, 0.671036200000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.175844730000000, 0.513674460000000, 0.201968970000000 ] mass: 15.999400 - 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symbol: O # 80 coordinates: [ 0.060215910000000, 0.709516500000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.675844730000000, 0.986325540000000, 0.701968970000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.321368940000000, 0.238622180000000, 0.629020150000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.012823550000000, 0.720831200000000, 0.654499600000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.512823550000000, 0.779168800000000, 0.154499600000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.750766170000000, 0.915288880000000, 0.828963800000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.333158640000000, 0.738214260000000, 0.400836980000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.824155270000000, 0.486325540000000, 0.201968970000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.259351350000000, 0.902673260000000, 0.813800930000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.475281940000000, 0.908911290000000, 0.602566220000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.675844730000000, 0.986325540000000, 0.298031030000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.321368940000000, 0.238622180000000, 0.370979850000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.759351350000000, 0.597326740000000, 0.313800930000000 ] mass: 15.999400 - symbol: O # 93 coordinates: [ 0.560215910000000, 0.790483500000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 94 coordinates: [ 0.250766170000000, 0.584711120000000, 0.328963800000000 ] mass: 15.999400 - symbol: O # 95 coordinates: [ 0.975281940000000, 0.591088710000000, 0.102566220000000 ] mass: 15.999400 - symbol: O # 96 coordinates: [ 0.324155270000000, 0.013674460000000, 0.701968970000000 ] mass: 15.999400 - symbol: O # 97 coordinates: [ 0.249233830000000, 0.084711120000000, 0.171036200000000 ] mass: 15.999400 - symbol: O # 98 coordinates: [ 0.524718060000000, 0.091088710000000, 0.397433780000000 ] mass: 15.999400 - symbol: O # 99 coordinates: [ 0.166841360000000, 0.238214260000000, 0.900836980000000 ] mass: 15.999400 - symbol: O # 100 coordinates: [ 0.487176450000000, 0.220831200000000, 0.154499600000000 ] mass: 15.999400 - symbol: O # 101 coordinates: [ 0.740648650000000, 0.097326740000000, 0.186199070000000 ] mass: 15.999400 - symbol: O # 102 coordinates: [ 0.740648650000000, 0.097326740000000, 0.813800930000000 ] mass: 15.999400 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751005340000000 ] mass: 15.999400 - symbol: O # 104 coordinates: [ 0.524718060000000, 0.091088710000000, 0.602566220000000 ] mass: 15.999400 - symbol: O # 105 coordinates: [ 0.824155270000000, 0.486325540000000, 0.798031030000000 ] mass: 15.999400 - symbol: O # 106 coordinates: [ 0.024718060000000, 0.408911290000000, 0.897433780000000 ] mass: 15.999400 - symbol: O # 107 coordinates: [ 0.666841360000000, 0.261785740000000, 0.599163020000000 ] mass: 15.999400 - symbol: O # 108 coordinates: [ 0.175844730000000, 0.513674460000000, 0.798031030000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133672676751066, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.070322153556038, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.053130236247113 ] # c*unit_cell: lattice: - [ 7.480960390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.220269849999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.821674260000002 ] # c points: - symbol: Si # 1 coordinates: [ 0.222322060000000, 0.697620340000000, 0.666286300000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.722322060000000, 0.802379660000000, 0.166286300000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.208477670000000, 0.999740430000000, 0.773895670000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.847311470000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.511597510000000, 0.799709520000000, 0.583085940000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.152688530000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.988402490000000, 0.299709520000000, 0.083085940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.511597510000000, 0.799709520000000, 0.416914060000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.189709310000000, 0.292109290000000, 0.316990810000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.988402490000000, 0.299709520000000, 0.916914060000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.810290690000000, 0.707890710000000, 0.316990810000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.777677940000000, 0.302379660000000, 0.666286300000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.277677940000000, 0.197620340000000, 0.166286300000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.310290690000000, 0.792109290000000, 0.816990810000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.689709310000000, 0.207890710000000, 0.183009190000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.011597510000000, 0.700290480000000, 0.083085940000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.310290690000000, 0.792109290000000, 0.183009190000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.488402490000000, 0.200290480000000, 0.583085940000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.708477670000000, 0.500259570000000, 0.273895670000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.689709310000000, 0.207890710000000, 0.816990810000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.291522330000000, 0.499740430000000, 0.273895670000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.488402490000000, 0.200290480000000, 0.416914060000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.291522330000000, 0.499740430000000, 0.726104330000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.791522330000000, 0.000259570000000, 0.773895670000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.222322060000000, 0.697620340000000, 0.333713700000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.347311470000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.189709310000000, 0.292109290000000, 0.683009190000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.277677940000000, 0.197620340000000, 0.833713700000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.810290690000000, 0.707890710000000, 0.683009190000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.708477670000000, 0.500259570000000, 0.726104330000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.208477670000000, 0.999740430000000, 0.226104330000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.722322060000000, 0.802379660000000, 0.833713700000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.011597510000000, 0.700290480000000, 0.916914060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.791522330000000, 0.000259570000000, 0.226104330000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.777677940000000, 0.302379660000000, 0.333713700000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.652688530000000 ] mass: 28.085500 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.833158640000000, 0.761785740000000, 0.900836980000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.759351350000000, 0.597326740000000, 0.686199070000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.178631060000000, 0.738622180000000, 0.870979850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.797106660000000, 0.752825410000000, 0.761929820000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.821368940000000, 0.261377820000000, 0.870979850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.987176450000000, 0.279168800000000, 0.654499600000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.439784090000000, 0.209516500000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.702893340000000, 0.252825410000000, 0.261929820000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.297106660000000, 0.747174590000000, 0.738070180000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.512823550000000, 0.779168800000000, 0.845500400000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.833158640000000, 0.761785740000000, 0.099163020000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.475281940000000, 0.908911290000000, 0.397433780000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.750766170000000, 0.915288880000000, 0.171036200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.797106660000000, 0.752825410000000, 0.238070180000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.666841360000000, 0.261785740000000, 0.400836980000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.202893340000000, 0.247174590000000, 0.761929820000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.249233830000000, 0.084711120000000, 0.828963800000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.297106660000000, 0.747174590000000, 0.261929820000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.240648650000000, 0.402673260000000, 0.313800930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.251005340000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.678631060000000, 0.761377820000000, 0.370979850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.749233830000000, 0.415288880000000, 0.671036200000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.175844730000000, 0.513674460000000, 0.201968970000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248994660000000 ] mass: 15.999400 reduced_to: 60 - 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