# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0674355-1f9b-49c3-827a-65a7d2af6ac4/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 555700](https://mdr.nims.go.jp/datasets/2e5ce77c-f85f-48f3-8e7c-3829c0ce91c0) ## 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, 1 ]primitive_cell: lattice: - [ -4.607652240000000, 4.607652240000000, 10.310710110000000 ] # a - [ 4.607652240000000, -4.607652240000000, 10.310710110000000 ] # b - [ 4.607652240000000, 4.607652240000000, -10.310710110000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.110232710000000, 0.614848570000000, 0.841280040000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.364848570000000, 0.023568530000000, 0.004615860000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.731047330000000, 0.889767290000000, 0.504615860000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.639767290000000, 0.981047330000000, 0.004615860000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.364848570000000, 0.360232710000000, 0.341280040000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.773568530000000, 0.268952670000000, 0.158719960000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.773568530000000, 0.614848570000000, 0.504615860000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.385151430000000, 0.226431470000000, 0.495384140000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.385151430000000, 0.889767290000000, 0.158719960000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.639767290000000, 0.635151430000000, 0.658719960000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.110232710000000, 0.268952670000000, 0.495384140000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.731047330000000, 0.226431470000000, 0.841280040000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.976431470000000, 0.981047330000000, 0.341280040000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.018952670000000, 0.023568530000000, 0.658719960000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.976431470000000, 0.635151430000000, 0.995384140000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.018952670000000, 0.360232710000000, 0.995384140000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.420193280000000, 0.207910520000000, 0.212282760000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.957910520000000, 0.670193280000000, 0.712282760000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.754372240000000, 0.042089480000000, 0.712282760000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.627267600000000, 0.815834160000000, 0.811433440000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.792089480000000, 0.579806720000000, 0.787717240000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.020199490000000, 0.979800510000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.329806720000000, 0.042089480000000, 0.287717240000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.729800510000000, 0.729800510000000, 0.459601020000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.020199490000000, 0.520199490000000, 0.040398980000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.792089480000000, 0.004372240000000, 0.212282760000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.093447290000000, 0.125000000000000, 0.468447290000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.656552710000000, 0.625000000000000, 0.531552710000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.995627760000000, 0.207910520000000, 0.787717240000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.184165840000000, 0.372732400000000, 0.188566560000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.270199490000000, 0.270199490000000, 0.540398980000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.656552710000000, 0.125000000000000, 0.031552710000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.479800510000000, 0.979800510000000, 0.959601020000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.729800510000000, 0.270199490000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.479800510000000, 0.520199490000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.565834160000000, 0.877267600000000, 0.311433440000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.745599280000000, 0.434165840000000, 0.311433440000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.375000000000000, 0.343447290000000, 0.468447290000000 ] mass: 15.999400 - 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[ -0.000000000000000, 0.108515133945959, 0.048493265222835 ] # a* - [ 0.108515133945959, 0.000000000000000, 0.048493265222835 ] # b* - [ 0.108515133945959, 0.108515133945959, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.215304480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.215304480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.621420220000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.172947950000000, 0.668332090000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.331667910000000, 0.672947950000000, 0.691900620000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.331667910000000, 0.172947950000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.172947950000000, 0.831667910000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.668332090000000, 0.672947950000000, 0.691900620000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.827052050000000, 0.331667910000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.172947950000000, 0.331667910000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.668332090000000, 0.827052050000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.331667910000000, 0.827052050000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.827052050000000, 0.831667910000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.827052050000000, 0.668332090000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.668332090000000, 0.172947950000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.172947950000000, 0.168332090000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.331667910000000, 0.327052050000000, 0.691900620000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.827052050000000, 0.168332090000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.668332090000000, 0.327052050000000, 0.691900620000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.672947950000000, 0.168332090000000, 0.941900620000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.831667910000000, 0.172947950000000, 0.191900620000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.831667910000000, 0.672947950000000, 0.058099380000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.672947950000000, 0.331667910000000, 0.308099380000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.168332090000000, 0.172947950000000, 0.191900620000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.327052050000000, 0.831667910000000, 0.941900620000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.672947950000000, 0.831667910000000, 0.941900620000000 ] mass: 28.085500 reduced_to: 7 - 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symbol: O # 87 coordinates: [ 0.188566560000000, 0.500000000000000, 0.065834160000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.781552710000000, 0.250000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.218447290000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.188566560000000, 0.934165840000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.500000000000000, 0.688566560000000, 0.315834160000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.811433440000000, 0.000000000000000, 0.184165840000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.729800510000000, 0.270199490000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.781552710000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.287717240000000, 0.000000000000000, 0.957910520000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.218447290000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 9.215304480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.215304480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.621420220000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.172947950000000, 0.668332090000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.331667910000000, 0.672947950000000, 0.691900620000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.331667910000000, 0.172947950000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.172947950000000, 0.831667910000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.668332090000000, 0.672947950000000, 0.691900620000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.827052050000000, 0.331667910000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.172947950000000, 0.331667910000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.668332090000000, 0.827052050000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.331667910000000, 0.827052050000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.827052050000000, 0.831667910000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.827052050000000, 0.668332090000000, 0.441900620000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.668332090000000, 0.172947950000000, 0.558099380000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.172947950000000, 0.168332090000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.331667910000000, 0.327052050000000, 0.691900620000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.827052050000000, 0.168332090000000, 0.808099380000000 ] mass: 28.085500 reduced_to: 15 - 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