# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a83e80b6-429f-4906-bd0d-b0eb2570dc95/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 Pr2NCl3 / Ibam (72) / materials id 28969](https://mdr.nims.go.jp/datasets/a506517e-4a45-4bdd-9637-fb45229888db) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Cl # 9 coordinates: [ 0.300228290000000, 0.184328740000000, 0.484557030000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.699771710000000, 0.815671260000000, 0.515442970000000 ] mass: 35.453000 - symbol: N # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.073910004922273, 0.163978073698112 ] # a* - [ 0.147825028696423, 0.000000000000000, 0.163978073698112 ] # b* - [ 0.147825028696423, 0.073910004922273, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.764754310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.529967980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.098376310000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.678118460000000, 0.905952340000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 1 - 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