# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c868a06-e027-4fcf-9ab6-ff2baf1c294f/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 554267](https://mdr.nims.go.jp/datasets/ca84bab6-a784-4765-9d43-a0c67816ee0f) ## 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: - [ -3.912158410000000, 3.912158410000000, 13.708046149999999 ] # a - [ 3.912158410000000, -3.912158410000000, 13.708046149999999 ] # b - [ 3.912158410000000, 3.912158410000000, -13.708046149999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.885948420000000, 0.182072940000000, 0.703875480000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.817927060000000, 0.114051580000000, 0.296124520000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.932072940000000, 0.135948420000000, 0.203875480000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.271802540000000, 0.067927060000000, 0.203875480000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.691679080000000, 0.691679080000000, 0.383358160000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.441679080000000, 0.558320920000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.817927060000000, 0.521802540000000, 0.703875480000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.308320920000000, 0.308320920000000, 0.616641840000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.308320920000000, 0.691679080000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.864051580000000, 0.067927060000000, 0.796124520000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.058320920000000, 0.558320920000000, 0.116641840000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.691679080000000, 0.308320920000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.478197460000000, 0.182072940000000, 0.296124520000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.058320920000000, 0.941679080000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.441679080000000, 0.941679080000000, 0.883358160000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.932072940000000, 0.728197460000000, 0.796124520000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.964414930000000, 0.011252020000000, 0.388821450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.622430570000000, 0.575593480000000, 0.611178550000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.785585070000000, 0.674406520000000, 0.546837090000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.272413580000000, 0.986114400000000, 0.713700820000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.477586420000000, 0.691287240000000, 0.213700820000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.127569430000000, 0.674406520000000, 0.888821450000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.809933060000000, 0.309933060000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.761252020000000, 0.214414930000000, 0.888821450000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.059933060000000, 0.059933060000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.690066940000000, 0.190066940000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.761252020000000, 0.872430570000000, 0.546837090000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.785585070000000, 0.238747980000000, 0.111178550000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.964414930000000, 0.575593480000000, 0.953162910000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.272413580000000, 0.558712760000000, 0.286299180000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.988747980000000, 0.035585070000000, 0.611178550000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.441287240000000, 0.727586420000000, 0.713700820000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.013885600000000, 0.727586420000000, 0.286299180000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.424406520000000, 0.035585070000000, 0.046837090000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.325593480000000, 0.872430570000000, 0.111178550000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.308712760000000, 0.522413580000000, 0.786299180000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.477586420000000, 0.263885600000000, 0.786299180000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.127569430000000, 0.238747980000000, 0.453162910000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.622430570000000, 0.011252020000000, 0.046837090000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.736114400000000, 0.522413580000000, 0.213700820000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.940066940000000, 0.940066940000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.325593480000000, 0.214414930000000, 0.453162910000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.424406520000000, 0.377569430000000, 0.388821450000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.988747980000000, 0.377569430000000, 0.953162910000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.127806685619359, 0.036474928266856 ] # a* - [ 0.127806685619359, 0.000000000000000, 0.036474928266856 ] # b* - [ 0.127806685619359, 0.127806685619359, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.824316820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.824316820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.416092299999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.203875480000000, 0.682072940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.296124520000000, 0.000000000000000, 0.817927060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.703875480000000, 0.500000000000000, 0.432072940000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.703875480000000, 0.567927060000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.191679080000000, 0.191679080000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.808320920000000, 0.691679080000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.703875480000000, 0.000000000000000, 0.817927060000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.808320920000000, 0.808320920000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.191679080000000, 0.808320920000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.296124520000000, 0.567927060000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.808320920000000, 0.308320920000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.808320920000000, 0.191679080000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.796124520000000, 0.682072940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.191679080000000, 0.308320920000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.191679080000000, 0.691679080000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.296124520000000, 0.500000000000000, 0.432072940000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.703875480000000, 0.182072940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.796124520000000, 0.500000000000000, 0.317927060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.203875480000000, 0.000000000000000, 0.932072940000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.203875480000000, 0.067927060000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.691679080000000, 0.691679080000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.308320920000000, 0.191679080000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.203875480000000, 0.500000000000000, 0.317927060000000 ] mass: 28.085500 reduced_to: 7 - 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symbol: O # 87 coordinates: [ 0.282170730000000, 0.170992180000000, 0.956577250000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.717829270000000, 0.329007820000000, 0.293422750000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.500000000000000, 0.713700820000000, 0.022413580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.000000000000000, 0.000000000000000, 0.940066940000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.170992180000000, 0.282170730000000, 0.043422750000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.170992180000000, 0.217829270000000, 0.206577250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.170992180000000, 0.782170730000000, 0.206577250000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 7.824316820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.824316820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.416092299999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.203875480000000, 0.682072940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.296124520000000, 0.000000000000000, 0.817927060000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.703875480000000, 0.500000000000000, 0.432072940000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.703875480000000, 0.567927060000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.191679080000000, 0.191679080000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.808320920000000, 0.691679080000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.703875480000000, 0.000000000000000, 0.817927060000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.808320920000000, 0.808320920000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.191679080000000, 0.808320920000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.296124520000000, 0.567927060000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.808320920000000, 0.308320920000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.808320920000000, 0.191679080000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.796124520000000, 0.682072940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.191679080000000, 0.308320920000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.191679080000000, 0.691679080000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 15 - 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