# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3bbfaebe-9e77-4ccc-9bed-1cd50f4eedcb/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 / Ia-3 (206) / materials id 555740](https://mdr.nims.go.jp/datasets/d9320a6d-455f-4910-a29d-7df7e658f0fb) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"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: - [ -4.252174710000000, 4.252174710000000, 4.252174710000000 ] # a - [ 4.252174710000000, -4.252174710000000, 4.252174710000000 ] # b - [ 4.252174710000000, 4.252174710000000, -4.252174710000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.717020180000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.282979820000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.282979820000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.717020180000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.782979820000000, 0.782979820000000, 0.782979820000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282979820000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.217020180000000, 0.217020180000000, 0.217020180000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717020180000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.929315250000000, 0.679315250000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.820684750000000, 0.750000000000000, 0.570684750000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.570684750000000, 0.820684750000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.320684750000000, 0.750000000000000, 0.070684750000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.750000000000000, 0.070684750000000, 0.320684750000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.679315250000000, 0.250000000000000, 0.929315250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.250000000000000, 0.429315250000000, 0.179315250000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.070684750000000, 0.320684750000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.429315250000000, 0.179315250000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.929315250000000, 0.679315250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.179315250000000, 0.250000000000000, 0.429315250000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.570684750000000, 0.820684750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.117586890026915, 0.117586890026915 ] # a* - [ 0.117586890026915, 0.000000000000000, 0.117586890026915 ] # b* - [ 0.117586890026915, 0.117586890026915, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.504349420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.504349420000000, 0.000000000000000 ] # b - 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symbol: Si # 9 coordinates: [ 0.891489910000000, 0.108510090000000, 0.608510090000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.891489910000000, 0.608510090000000, 0.391489910000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.108510090000000, 0.891489910000000, 0.391489910000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.108510090000000, 0.391489910000000, 0.608510090000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.891489910000000, 0.891489910000000, 0.891489910000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.891489910000000, 0.391489910000000, 0.108510090000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.108510090000000, 0.108510090000000, 0.108510090000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.608510090000000, 0.108510090000000, 0.391489910000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.179315250000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: Si # 13 coordinates: [ 0.891489910000000, 0.891489910000000, 0.891489910000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.891489910000000, 0.391489910000000, 0.108510090000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.108510090000000, 0.108510090000000, 0.108510090000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.608510090000000, 0.108510090000000, 0.391489910000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.179315250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.250000000000000, 0.320684750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.250000000000000, 0.320684750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.320684750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.320684750000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - 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