# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8274633a-5ee0-4c1c-a5d3-5f104289f3b0/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 NaYSiO4 / Pnma (62) / materials id 17891](https://mdr.nims.go.jp/datasets/9671fe1b-f9d6-4d11-9915-04c0b7becc22) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.159435820000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.393217090000000, 0.000000000000000 ] # b - 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symbol: Si # 94 coordinates: [ 0.099913100000000, 0.625000000000000, 0.029908510000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.099913100000000, 0.125000000000000, 0.529908510000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.099913100000000, 0.625000000000000, 0.529908510000000 ] mass: 28.085500 reduced_to: 93 - symbol: Y # 97 coordinates: [ 0.280090140000000, 0.125000000000000, 0.248674115000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 98 coordinates: [ 0.280090140000000, 0.625000000000000, 0.248674115000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 99 coordinates: [ 0.280090140000000, 0.125000000000000, 0.748674115000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 100 coordinates: [ 0.280090140000000, 0.625000000000000, 0.748674115000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 101 coordinates: [ 0.719909860000000, 0.375000000000000, 0.251325885000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 102 coordinates: [ 0.719909860000000, 0.875000000000000, 0.251325885000000 ] mass: 88.905850 reduced_to: 101 - 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