# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05259cb0-2144-4ee7-b11c-20111ecdc80f/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 / I4_1/amd (141) / materials id 639705](https://mdr.nims.go.jp/datasets/1562f80f-4842-4472-a06c-1819c27d320a) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"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: - [ -6.931389205000000, 6.931389205000000, 3.231956990000000 ] # a - [ 6.931389205000000, -6.931389205000000, 3.231956990000000 ] # b - [ 6.931389205000000, 6.931389205000000, -3.231956990000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.880059820000000, 0.745534440000000, 0.865474620000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.764585200000000, 0.130059820000000, 0.634525380000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.495534440000000, 0.130059820000000, 0.365474620000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.869940180000000, 0.504465560000000, 0.634525380000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.869940180000000, 0.235414800000000, 0.365474620000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.880059820000000, 0.014585200000000, 0.134525380000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.985414800000000, 0.119940180000000, 0.865474620000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.254465560000000, 0.119940180000000, 0.134525380000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.096040670000000, 0.903959330000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.846040670000000, 0.346040670000000, 0.692081340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.653959330000000, 0.153959330000000, 0.307918660000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.903959330000000, 0.096040670000000, 0.000000000000000 ] mass: 15.999400 - 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symbol: Si # 4 coordinates: [ 0.634525380000000, 0.000000000000000, 0.869940180000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.365474620000000, 0.000000000000000, 0.869940180000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.134525380000000, 0.000000000000000, 0.880059820000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.865474620000000, 0.119940180000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.134525380000000, 0.119940180000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.365474620000000, 0.500000000000000, 0.380059820000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.634525380000000, 0.130059820000000 ] mass: 28.085500 reduced_to: 2 - 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symbol: O # 58 coordinates: [ 0.596059080000000, 0.500000000000000, 0.143062710000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.403940920000000, 0.856937290000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.596059080000000, 0.856937290000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 13.862778410000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.862778410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.927827960000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.865474620000000, 0.000000000000000, 0.440029910000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.865474620000000, 0.000000000000000, 0.940029910000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.134525380000000, 0.315029910000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.134525380000000, 0.815029910000000 ] mass: 28.085500 reduced_to: 3 - 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