# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73e5865f-8ce8-4e0e-97e3-fcbe285c4b2e/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 H3N / P2_13 (198) / materials id 779689](https://mdr.nims.go.jp/datasets/b2c59f96-15a3-4b6a-adc4-56d813fee573) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.907962540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.907962540000000, 0.000000000000000 ] # b - 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symbol: N # 108 coordinates: [ 0.724930660000000, 0.974930660000000, 0.275069340000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 109 coordinates: [ 0.224930660000000, 0.474930660000000, 0.775069340000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 110 coordinates: [ 0.724930660000000, 0.474930660000000, 0.775069340000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 111 coordinates: [ 0.224930660000000, 0.974930660000000, 0.775069340000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 112 coordinates: [ 0.724930660000000, 0.974930660000000, 0.775069340000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 113 coordinates: [ 0.275069340000000, 0.224930660000000, 0.474930660000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 114 coordinates: [ 0.775069340000000, 0.224930660000000, 0.474930660000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 115 coordinates: [ 0.275069340000000, 0.724930660000000, 0.474930660000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 116 coordinates: [ 0.775069340000000, 0.724930660000000, 0.474930660000000 ] mass: 14.006700 reduced_to: 113 - 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