# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6ded540-c58f-4d5c-bf5d-5d9c7fbb5352/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 TiPN3 / Amm2 (38) / materials id 989613](https://mdr.nims.go.jp/datasets/0efeb9a1-fd36-4ffd-a342-32c2a9ec6bf5) ## 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: "Amm2" number: 38 Hall_symbol: "A 2 -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 5.320733290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.506973060000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.078839870000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578839870000000 ] mass: 47.867000 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.425381550000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.925381550000000 ] mass: 30.973762 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.744934770000000, 0.027195000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.313338570000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.255065230000000, 0.027195000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.244934770000000, 0.527195000000000 ] mass: 14.006700 reduced_to: 5 - 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