# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/687b0f7e-acb4-43c8-982c-f167a02e17f3/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 / Im-3m (229) / materials id 639741](https://mdr.nims.go.jp/datasets/d7d8c1ee-ba99-4d54-8a9a-d849b067ab23) ## 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: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -7.482612230000000, 7.482612230000000, 7.482612230000000 ] # a - [ 7.482612230000000, -7.482612230000000, 7.482612230000000 ] # b - [ 7.482612230000000, 7.482612230000000, -7.482612230000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.853351470000000, 0.146648530000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.146648530000000, 0.646648530000000, 0.293297060000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.353351470000000, 0.853351470000000, 0.706702940000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.646648530000000, 0.293297060000000, 0.146648530000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.353351470000000, 0.500000000000000, 0.646648530000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.646648530000000, 0.353351470000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.706702940000000, 0.353351470000000, 0.853351470000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.293297060000000, 0.146648530000000, 0.646648530000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.853351470000000, 0.706702940000000, 0.353351470000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.146648530000000, 0.500000000000000, 0.853351470000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.853351470000000, 0.146648530000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.646648530000000, 0.353351470000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.146648530000000, 0.853351470000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.853351470000000, 0.353351470000000, 0.706702940000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.646648530000000, 0.146648530000000, 0.293297060000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.353351470000000, 0.706702940000000, 0.853351470000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.646648530000000, 0.500000000000000, 0.353351470000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.353351470000000, 0.646648530000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.293297060000000, 0.646648530000000, 0.146648530000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.706702940000000, 0.853351470000000, 0.353351470000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.146648530000000, 0.293297060000000, 0.646648530000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.853351470000000, 0.500000000000000, 0.146648530000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.500000000000000, 0.146648530000000, 0.853351470000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.353351470000000, 0.646648530000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.205497330000000, 0.536124570000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.205497330000000, 0.669372760000000, 0.205497330000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.463875430000000, 0.000000000000000, 0.794502670000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.669372760000000, 0.205497330000000, 0.205497330000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.330627240000000, 0.536124570000000, 0.536124570000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.536124570000000, 0.536124570000000, 0.330627240000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.794502670000000, 0.463875430000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.205497330000000, 0.000000000000000, 0.536124570000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.794502670000000, 0.794502670000000, 0.330627240000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.536124570000000, 0.205497330000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.463875430000000, 0.669372760000000, 0.463875430000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.205497330000000, 0.536124570000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.536124570000000, 0.000000000000000, 0.205497330000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.794502670000000, 0.330627240000000, 0.794502670000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.463875430000000, 0.463875430000000, 0.669372760000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.669372760000000, 0.463875430000000, 0.463875430000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.536124570000000, 0.205497330000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.330627240000000, 0.794502670000000, 0.794502670000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.463875430000000, 0.794502670000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.205497330000000, 0.205497330000000, 0.669372760000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.463875430000000, 0.794502670000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.794502670000000, 0.463875430000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.536124570000000, 0.330627240000000, 0.536124570000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.794502670000000, 0.000000000000000, 0.463875430000000 ] mass: 15.999400 - 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symbol: O # 69 coordinates: [ 0.221150860000000, 0.619299010000000, 0.840449870000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.778849140000000, 0.619299010000000, 0.398148150000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.601851850000000, 0.221150860000000, 0.380700990000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.840449870000000, 0.221150860000000, 0.619299010000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.066821583777301, 0.066821583777301 ] # a* - [ 0.066821583777301, 0.000000000000000, 0.066821583777301 ] # b* - [ 0.066821583777301, 0.066821583777301, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.965224460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.965224460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.965224460000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.896648530000000, 0.603351470000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.396648530000000, 0.896648530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.603351470000000, 0.103351470000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.896648530000000, 0.250000000000000, 0.396648530000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.396648530000000, 0.250000000000000, 0.103351470000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.250000000000000, 0.103351470000000, 0.396648530000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.603351470000000, 0.103351470000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.250000000000000, 0.396648530000000, 0.896648530000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.103351470000000, 0.250000000000000, 0.603351470000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.603351470000000, 0.250000000000000, 0.896648530000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.250000000000000, 0.896648530000000, 0.603351470000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.103351470000000, 0.396648530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.603351470000000, 0.896648530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.103351470000000, 0.603351470000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.896648530000000, 0.396648530000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.603351470000000, 0.250000000000000, 0.103351470000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.103351470000000, 0.250000000000000, 0.396648530000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.250000000000000, 0.396648530000000, 0.103351470000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.896648530000000, 0.396648530000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.250000000000000, 0.103351470000000, 0.603351470000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.396648530000000, 0.250000000000000, 0.896648530000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.896648530000000, 0.250000000000000, 0.603351470000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.603351470000000, 0.896648530000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.396648530000000, 0.103351470000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.396648530000000, 0.103351470000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.896648530000000, 0.396648530000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 27 coordinates: [ 0.103351470000000, 0.603351470000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 28 coordinates: [ 0.396648530000000, 0.750000000000000, 0.896648530000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 29 coordinates: [ 0.896648530000000, 0.750000000000000, 0.603351470000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.603351470000000, 0.896648530000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 31 coordinates: [ 0.750000000000000, 0.103351470000000, 0.603351470000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.896648530000000, 0.396648530000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 33 coordinates: [ 0.603351470000000, 0.750000000000000, 0.103351470000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.103351470000000, 0.750000000000000, 0.396648530000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 35 coordinates: [ 0.750000000000000, 0.396648530000000, 0.103351470000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.603351470000000, 0.896648530000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 37 coordinates: [ 0.103351470000000, 0.396648530000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - 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symbol: Si # 47 coordinates: [ 0.750000000000000, 0.103351470000000, 0.396648530000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.896648530000000, 0.603351470000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 49 coordinates: [ 0.370810950000000, 0.165313620000000, 0.834686380000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.334686380000000, 0.870810950000000, 0.334686380000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.165313620000000, 0.629189050000000, 0.834686380000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.870810950000000, 0.334686380000000, 0.334686380000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.370810950000000, 0.165313620000000, 0.165313620000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.165313620000000, 0.165313620000000, 0.370810950000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.834686380000000, 0.165313620000000, 0.629189050000000 ] mass: 15.999400 reduced_to: 55 - 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