# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c85253d-dc38-42f4-8ce5-e6357c157d6e/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 / I-42m (121) / materials id 557930](https://mdr.nims.go.jp/datasets/afd09c62-92ec-4cad-86cd-c5738c519d07) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"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, 2 ]primitive_cell: lattice: - [ -4.603299650000000, 4.603299650000000, 4.125024305000000 ] # a - [ 4.603299650000000, -4.603299650000000, 4.125024305000000 ] # b - [ 4.603299650000000, 4.603299650000000, -4.125024305000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.386346710000000, 0.745321360000000, 0.767827690000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.977493670000000, 0.618519020000000, 0.232172310000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.745321360000000, 0.386346710000000, 0.767827690000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.254678640000000, 0.022506330000000, 0.641025350000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.381480980000000, 0.613653290000000, 0.358974650000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.618519020000000, 0.977493670000000, 0.232172310000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.022506330000000, 0.254678640000000, 0.641025350000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.613653290000000, 0.381480980000000, 0.358974650000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.217676200000000, 0.717676200000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.876433770000000, 0.583722610000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.259332590000000, 0.867832070000000, 0.745811580000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.782323800000000, 0.282323800000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.583722610000000, 0.876433770000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.132167930000000, 0.877979510000000, 0.391500520000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.877979510000000, 0.132167930000000, 0.391500520000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.416277390000000, 0.416277390000000, 0.292711160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.122020490000000, 0.513521010000000, 0.254188420000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.782323800000000, 0.500000000000000, 0.282323800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.867832070000000, 0.259332590000000, 0.745811580000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.740667410000000, 0.486478990000000, 0.608499480000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.217676200000000, 0.500000000000000, 0.717676200000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.486478990000000, 0.740667410000000, 0.608499480000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.123566230000000, 0.123566230000000, 0.707288840000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.513521010000000, 0.122020490000000, 0.254188420000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.108617739016838, 0.121211407019819 ] # a* - [ 0.108617739016838, 0.000000000000000, 0.121211407019819 ] # b* - [ 0.108617739016838, 0.108617739016838, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.206599300000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.206599300000001, 0.000000000000000 ] # b - 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symbol: Si # 9 coordinates: [ 0.563401170000000, 0.204426520000000, 0.181920190000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.436598830000000, 0.795573480000000, 0.181920190000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.204426520000000, 0.563401170000000, 0.181920190000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.704426520000000, 0.936598830000000, 0.318079810000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.295573480000000, 0.063401170000000, 0.318079810000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.795573480000000, 0.436598830000000, 0.181920190000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.936598830000000, 0.704426520000000, 0.318079810000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.063401170000000, 0.295573480000000, 0.318079810000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.717676200000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 45 coordinates: [ 0.500000000000000, 0.217676200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.431343950000000, 0.177155530000000, 0.309323460000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.853644420000000, 0.853644420000000, 0.269921810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.931343950000000, 0.322844470000000, 0.190676540000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.206599300000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.206599300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.500097220000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.063401170000000, 0.704426520000000, 0.340960095000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.063401170000000, 0.704426520000000, 0.840960095000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.936598830000000, 0.295573480000000, 0.340960095000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.936598830000000, 0.295573480000000, 0.840960095000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.704426520000000, 0.063401170000000, 0.340960095000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.704426520000000, 0.063401170000000, 0.840960095000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.204426520000000, 0.436598830000000, 0.409039905000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.204426520000000, 0.436598830000000, 0.909039905000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.795573480000000, 0.563401170000000, 0.409039905000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.795573480000000, 0.563401170000000, 0.909039905000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.295573480000000, 0.936598830000000, 0.340960095000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.295573480000000, 0.936598830000000, 0.840960095000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.436598830000000, 0.204426520000000, 0.409039905000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.436598830000000, 0.204426520000000, 0.909039905000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.563401170000000, 0.795573480000000, 0.409039905000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.563401170000000, 0.795573480000000, 0.909039905000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.563401170000000, 0.204426520000000, 0.090960095000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.563401170000000, 0.204426520000000, 0.590960095000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.436598830000000, 0.795573480000000, 0.090960095000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.436598830000000, 0.795573480000000, 0.590960095000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 21 coordinates: [ 0.204426520000000, 0.563401170000000, 0.090960095000000 ] mass: 28.085500 reduced_to: 5 - 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