# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f3705bb-95a2-496e-ad42-d8c41d7b08a1/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 LaWN3 / P2_1/m (11) / materials id 989646](https://mdr.nims.go.jp/datasets/043874c2-bbab-4bb0-9d31-831cd56e1e28) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.795814970000000, 0.000000000000000, 0.014608690000000 ] # a - [ 0.000000000000000, 3.858340090000000, 0.000000000000000 ] # b - 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symbol: N # 10 coordinates: [ 0.468582860000000, 0.250000000000000, 0.741426350000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.172386767539082, 0.000000000000000, 0.060114361183522 ] # a* - [ 0.000000000000000, 0.259178811787947, 0.000000000000000 ] # b* - [ -0.000337088724657, 0.000000000000000, 0.133735733770956 ] # c*unit_cell: lattice: - [ 5.795814970000000, 0.000000000000000, 0.014608690000000 ] # a - [ 0.000000000000000, 3.858340090000000, 0.000000000000000 ] # b - [ -2.605225280000000, 0.000000000000000, 7.470866460000000 ] # c points: - symbol: La # 1 coordinates: [ 0.753330030000000, 0.750000000000000, 0.815088460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.246669970000000, 0.250000000000000, 0.184911540000000 ] mass: 138.905470 reduced_to: 2 - symbol: W # 3 coordinates: [ 0.859542560000000, 0.750000000000000, 0.331736660000000 ] mass: 183.840000 reduced_to: 3 - symbol: W # 4 coordinates: [ 0.140457440000000, 0.250000000000000, 0.668263340000000 ] mass: 183.840000 reduced_to: 4 - 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