# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a02fa5da-d2d8-4385-8798-ddd8516af24d/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 / Cmcm (63) / materials id 560826](https://mdr.nims.go.jp/datasets/b14ab7d9-3e04-40b3-b37f-e01d69415d46) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.051682110000000, -8.936586945000000, 0.000000000000000 ] # a - [ 7.051682110000000, 8.936586945000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.257942300000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.747393460000000, 0.844182980000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.844182980000000, 0.747393460000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.082990850000000, 0.504507190000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.227214110000000, 0.772785890000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.877520100000000, 0.122479900000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.772785890000000, 0.227214110000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.917009150000000, 0.495492810000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.122479900000000, 0.877520100000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.252606540000000, 0.155817020000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.504507190000000, 0.082990850000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.495492810000000, 0.917009150000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.155817020000000, 0.252606540000000, 0.750000000000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.229434350000000, 0.229434350000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.825304730000000, 0.174695270000000, 0.499778930000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.770565650000000, 0.770565650000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.976768580000000, 0.838421560000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.146374070000000, 0.391860690000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.853625930000000, 0.608139310000000, 0.250000000000000 ] mass: 15.999400 - 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[ 0.000000000000000, 0.000000000000000, 0.190188469736536 ] # c*unit_cell: lattice: - [ 14.103364220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.873173890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.257942300000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.795788220000000, 0.048394760000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.795788220000000, 0.951605240000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.793749020000000, 0.710758170000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.772785890000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.122479900000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.227214110000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.206250980000000, 0.289241830000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.877520100000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.204211780000000, 0.951605240000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.793749020000000, 0.289241830000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.206250980000000, 0.710758170000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.204211780000000, 0.048394760000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.295788220000000, 0.548394760000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.295788220000000, 0.451605240000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 15 coordinates: [ 0.293749020000000, 0.210758170000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.272785890000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.622479900000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.727214110000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.706250980000000, 0.789241830000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.377520100000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 21 coordinates: [ 0.704211780000000, 0.451605240000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 22 coordinates: [ 0.293749020000000, 0.789241830000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 23 coordinates: [ 0.706250980000000, 0.210758170000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 24 coordinates: [ 0.704211780000000, 0.548394760000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.229434350000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.174695270000000, 0.499778930000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.770565650000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.907595070000000, 0.930826490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.269117380000000, 0.122743310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.730882620000000, 0.877256690000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.092165730000000, 0.280808960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.092404930000000, 0.930826490000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.730882620000000, 0.122743310000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 70 coordinates: [ 0.592165730000000, 0.219191040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.407834270000000, 0.780808960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 14.103364220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.873173890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.515884600000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.795788220000000, 0.048394760000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.795788220000000, 0.048394760000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.795788220000000, 0.951605240000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.795788220000000, 0.951605240000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.793749020000000, 0.710758170000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.793749020000000, 0.710758170000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.772785890000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.772785890000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.122479900000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.122479900000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.227214110000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.227214110000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.206250980000000, 0.289241830000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.206250980000000, 0.289241830000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.877520100000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.877520100000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.204211780000000, 0.951605240000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.204211780000000, 0.951605240000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.793749020000000, 0.289241830000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.793749020000000, 0.289241830000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.206250980000000, 0.710758170000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.206250980000000, 0.710758170000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.204211780000000, 0.048394760000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.204211780000000, 0.048394760000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.295788220000000, 0.548394760000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.295788220000000, 0.548394760000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.295788220000000, 0.451605240000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 28 coordinates: [ 0.295788220000000, 0.451605240000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 29 coordinates: [ 0.293749020000000, 0.210758170000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 30 coordinates: [ 0.293749020000000, 0.210758170000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 31 coordinates: [ 0.500000000000000, 0.272785890000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.272785890000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 33 coordinates: [ 0.500000000000000, 0.622479900000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.622479900000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 35 coordinates: [ 0.500000000000000, 0.727214110000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.727214110000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 37 coordinates: [ 0.706250980000000, 0.789241830000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.706250980000000, 0.789241830000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 39 coordinates: [ 0.500000000000000, 0.377520100000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.377520100000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 41 coordinates: [ 0.704211780000000, 0.451605240000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.704211780000000, 0.451605240000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 43 coordinates: [ 0.293749020000000, 0.789241830000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.293749020000000, 0.789241830000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 45 coordinates: [ 0.706250980000000, 0.210758170000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.706250980000000, 0.210758170000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 47 coordinates: [ 0.704211780000000, 0.548394760000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.704211780000000, 0.548394760000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: O # 49 coordinates: [ 0.229434350000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - 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