# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f9923c1-bb5a-4a63-b497-f010a5343019/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 Zr3N4 / I-43d (220) / materials id 11661](https://mdr.nims.go.jp/datasets/ac0bcd53-7b0a-441c-8c1c-c0b21b63cdd0) ## 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: "I-43d" number: 220 Hall_symbol: "I -4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Zr # 9 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 13 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.149128985836953, 0.149128985836953 ] # a* - [ 0.149128985836953, 0.000000000000000, 0.149128985836953 ] # b* - [ 0.149128985836953, 0.149128985836953, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.705604510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.705604510000000, 0.000000000000000 ] # b - 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