# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76e16ac3-9e5f-41b9-a91b-9a2ba8b8b237/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 Na2TiSiO5 / P4/nmm (129) / materials id 6138](https://mdr.nims.go.jp/datasets/3823f01c-a5de-4826-9ef7-82418068bb66) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.474315970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.474315970000000, 0.000000000000000 ] # b - 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symbol: Si # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Ti # 129 coordinates: [ 0.250000000000000, 0.000000000000000, 0.032234215000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 130 coordinates: [ 0.750000000000000, 0.000000000000000, 0.032234215000000 ] mass: 47.867000 reduced_to: 129 - 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