# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b12aa0c3-7e2c-4412-91d1-0027acbea03a/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 553993](https://mdr.nims.go.jp/datasets/f64e70b1-1ffa-4cec-a520-2ae8b62d7dec) ## 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: - [ -4.985034645000000, 4.985034645000000, 10.443163930000001 ] # a - [ 4.985034645000000, -4.985034645000000, 10.443163930000001 ] # b - [ 4.985034645000000, 4.985034645000000, -10.443163930000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.158191010000000, 0.971772610000000, 0.489041680000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.330850670000000, 0.841808990000000, 0.813581600000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.482730930000000, 0.971772610000000, 0.813581600000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.419149330000000, 0.732730930000000, 0.010958320000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.330850670000000, 0.517269070000000, 0.489041680000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.721772610000000, 0.732730930000000, 0.313581600000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.419149330000000, 0.408191010000000, 0.686418400000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.721772610000000, 0.408191010000000, 0.989041680000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.482730930000000, 0.669149330000000, 0.510958320000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.158191010000000, 0.669149330000000, 0.186418400000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.591808990000000, 0.278227390000000, 0.010958320000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.267269070000000, 0.580850670000000, 0.989041680000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.028227390000000, 0.517269070000000, 0.186418400000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.028227390000000, 0.841808990000000, 0.510958320000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.591808990000000, 0.580850670000000, 0.313581600000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.267269070000000, 0.278227390000000, 0.686418400000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.581800690000000, 0.800547540000000, 0.218746850000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.324377010000000, 0.675795950000000, 0.351418940000000 ] mass: 15.999400 - 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symbol: Si # 6 coordinates: [ 0.662269960000000, 0.651311640000000, 0.070460970000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.337730040000000, 0.348688360000000, 0.070460970000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.337730040000000, 0.651311640000000, 0.070460970000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.848688360000000, 0.662269960000000, 0.820460970000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.848688360000000, 0.337730040000000, 0.820460970000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.348688360000000, 0.662269960000000, 0.929539030000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.651311640000000, 0.337730040000000, 0.929539030000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.837730040000000, 0.348688360000000, 0.679539030000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.162269960000000, 0.348688360000000, 0.679539030000000 ] mass: 28.085500 reduced_to: 14 - 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symbol: O # 96 coordinates: [ 0.222255330000000, 0.750000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 9.970069290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.970069290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.886327860000002 ] # c points: - symbol: Si # 1 coordinates: [ 0.151311640000000, 0.337730040000000, 0.820460970000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.162269960000000, 0.651311640000000, 0.679539030000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.151311640000000, 0.662269960000000, 0.820460970000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.662269960000000, 0.348688360000000, 0.070460970000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.837730040000000, 0.651311640000000, 0.679539030000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.662269960000000, 0.651311640000000, 0.070460970000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.337730040000000, 0.348688360000000, 0.070460970000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.337730040000000, 0.651311640000000, 0.070460970000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.848688360000000, 0.662269960000000, 0.820460970000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.848688360000000, 0.337730040000000, 0.820460970000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.348688360000000, 0.662269960000000, 0.929539030000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.651311640000000, 0.337730040000000, 0.929539030000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.837730040000000, 0.348688360000000, 0.679539030000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.162269960000000, 0.348688360000000, 0.679539030000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.651311640000000, 0.662269960000000, 0.929539030000000 ] mass: 28.085500 reduced_to: 15 - 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