# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e13786f-afe9-448f-9367-0ebc4202b957/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 KNbSi2O7 / P4bm (100) / materials id 560407](https://mdr.nims.go.jp/datasets/3f441f2b-62dc-4630-b8fb-5906e6174576) ## 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: "P4bm" number: 100 Hall_symbol: "P 4 -2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.830058840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.830058840000000, 0.000000000000000 ] # b - 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symbol: Si # 10 coordinates: [ 0.123167810000000, 0.376832190000000, 0.301234990000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.376832190000000, 0.876832190000000, 0.301234990000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.623167810000000, 0.123167810000000, 0.301234990000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.623397940000000, 0.123397940000000, 0.694887060000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.376602060000000, 0.876602060000000, 0.694887060000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.123397940000000, 0.376602060000000, 0.694887060000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.876832190000000, 0.623167810000000, 0.301234990000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.211513280000000, 0.923963740000000, 0.763804320000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.287837740000000, 0.423378720000000, 0.231820480000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.711513280000000, 0.576036260000000, 0.763804320000000 ] mass: 15.999400 - 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symbol: K # 1 coordinates: [ 0.179169580000000, 0.679169580000000, 0.496183485000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.179169580000000, 0.679169580000000, 0.996183485000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.320830420000000, 0.179169580000000, 0.496183485000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.320830420000000, 0.179169580000000, 0.996183485000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.820830420000000, 0.320830420000000, 0.496183485000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.820830420000000, 0.320830420000000, 0.996183485000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.679169580000000, 0.820830420000000, 0.496183485000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.679169580000000, 0.820830420000000, 0.996183485000000 ] mass: 39.098300 reduced_to: 7 - symbol: Nb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360934020000000 ] mass: 92.906380 reduced_to: 9 - 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