# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ca981cd-ee4e-48d5-af4b-fc61c5c2fff3/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 Hf3N4 / Pnma (62) / materials id 776470](https://mdr.nims.go.jp/datasets/399d61f3-62f9-4069-9bee-8ed1a45bffcf) ## 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, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.652111550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.216566420000000, 0.000000000000000 ] # b - 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symbol: N # 94 coordinates: [ 0.736466370000000, 0.312500000000000, 0.713250140000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.736466370000000, 0.562500000000000, 0.713250140000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 96 coordinates: [ 0.736466370000000, 0.812500000000000, 0.713250140000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 97 coordinates: [ 0.763533630000000, 0.187500000000000, 0.213250140000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 98 coordinates: [ 0.763533630000000, 0.437500000000000, 0.213250140000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 99 coordinates: [ 0.763533630000000, 0.687500000000000, 0.213250140000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 100 coordinates: [ 0.763533630000000, 0.937500000000000, 0.213250140000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 101 coordinates: [ 0.857441090000000, 0.187500000000000, 0.481781510000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 102 coordinates: [ 0.857441090000000, 0.437500000000000, 0.481781510000000 ] mass: 14.006700 reduced_to: 101 - 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