# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d676613-992f-440f-8449-0870ca5a3a9e/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/mcm (140) / materials id 554543](https://mdr.nims.go.jp/datasets/f754d465-ea42-4586-afb7-fd1569d3084a) ## 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/mcm" number: 140 Hall_symbol: "-I 4 2c"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: - [ -5.082908640000000, 5.082908640000000, 4.293956605000000 ] # a - [ 5.082908640000000, -5.082908640000000, 4.293956605000000 ] # b - [ 5.082908640000000, 5.082908640000000, -4.293956605000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.832216990000000, 0.042740590000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.332216990000000, 0.832216990000000, 0.789476400000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.457259410000000, 0.667783010000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.667783010000000, 0.167783010000000, 0.210523600000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.167783010000000, 0.957259410000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.542740590000000, 0.332216990000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.042740590000000, 0.542740590000000, 0.210523600000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.957259410000000, 0.457259410000000, 0.789476400000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.064508520000000, 0.750000000000000, 0.314508520000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.564508520000000, 0.250000000000000, 0.314508520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.855724400000000, 0.355724400000000, 0.211448800000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.435491480000000, 0.750000000000000, 0.685491480000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.144275600000000, 0.644275600000000, 0.788551200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.250000000000000, 0.935491480000000, 0.685491480000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.064508520000000, 0.314508520000000 ] mass: 15.999400 - 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symbol: Si # 9 coordinates: [ 0.855261800000000, 0.644738200000000, 0.187478790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.644738200000000, 0.144738200000000, 0.187478790000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.855261800000000, 0.644738200000000, 0.812521210000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.855261800000000, 0.355261800000000, 0.312521210000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.644738200000000, 0.855261800000000, 0.312521210000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.644738200000000, 0.855261800000000, 0.687478790000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.855261800000000, 0.355261800000000, 0.687478790000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.644738200000000, 0.144738200000000, 0.812521210000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.814508520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: Si # 13 coordinates: [ 0.355261800000000, 0.855261800000000, 0.093739395000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.355261800000000, 0.855261800000000, 0.593739395000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.144738200000000, 0.644738200000000, 0.156260605000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.144738200000000, 0.644738200000000, 0.656260605000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.855261800000000, 0.644738200000000, 0.093739395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.855261800000000, 0.644738200000000, 0.593739395000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.644738200000000, 0.144738200000000, 0.093739395000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.644738200000000, 0.144738200000000, 0.593739395000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 21 coordinates: [ 0.855261800000000, 0.644738200000000, 0.406260605000000 ] mass: 28.085500 reduced_to: 5 - 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