# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d72a1d36-2ede-48ad-bfeb-e0ac4f9f6fa0/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 SnH4(NF)2 / C2/m (12) / materials id 643902](https://mdr.nims.go.jp/datasets/b58fb047-adbe-451a-b99f-3664b66b9490) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: F # 9 coordinates: [ 0.122441760000000, 0.122441760000000, 0.746778340000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.094276044145180, -0.306022885994975, 0.025730667925453 ] # a* - [ 0.094276044145180, 0.306022885994975, 0.025730667925453 ] # b* - [ -0.001479979506905, -0.000000000000000, 0.205415310816199 ] # c*unit_cell: lattice: - [ 10.586331500000000, 0.000000000000000, 0.076272570000000 ] # a - [ 0.000000000000000, 3.267729460000000, 0.000000000000000 ] # b - [ -1.326061720000000, 0.000000000000000, 4.858632260000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.608215400000000, 0.000000000000000, 0.431410300000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.891784600000000, 0.500000000000000, 0.568589700000000 ] mass: 1.007940 reduced_to: 4 - 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