# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7284b09-4ffa-4f27-ba1c-b2f395f0ba74/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 Na2TiZn2SiO7 / Pbca (61) / materials id 13810](https://mdr.nims.go.jp/datasets/6d54ebb4-7623-4c29-9289-8548a95f2105) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.186645190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.081328589999998, 0.000000000000000 ] # b - 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symbol: Si # 80 coordinates: [ 0.776999440000000, 0.411646020000000, 0.428784390000000 ] mass: 28.085500 - symbol: Ti # 81 coordinates: [ 0.786457060000000, 0.164477210000000, 0.184337820000000 ] mass: 47.867000 - symbol: Ti # 82 coordinates: [ 0.286457060000000, 0.335522790000000, 0.815662180000000 ] mass: 47.867000 - symbol: Ti # 83 coordinates: [ 0.713542940000000, 0.835522790000000, 0.684337820000000 ] mass: 47.867000 - symbol: Ti # 84 coordinates: [ 0.213542940000000, 0.664477210000000, 0.315662180000000 ] mass: 47.867000 - symbol: Ti # 85 coordinates: [ 0.213542940000000, 0.835522790000000, 0.815662180000000 ] mass: 47.867000 - symbol: Ti # 86 coordinates: [ 0.713542940000000, 0.664477210000000, 0.184337820000000 ] mass: 47.867000 - symbol: Ti # 87 coordinates: [ 0.286457060000000, 0.164477210000000, 0.315662180000000 ] mass: 47.867000 - symbol: Ti # 88 coordinates: [ 0.786457060000000, 0.335522790000000, 0.684337820000000 ] mass: 47.867000 - symbol: Zn # 89 coordinates: [ 0.754161990000000, 0.739873590000000, 0.919394190000000 ] mass: 65.380000 - 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