# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b7fc509-69d0-4eff-a82b-5d02fae65f61/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 PrF3 / P-3c1 (165) / materials id 2651](https://mdr.nims.go.jp/datasets/813c36ed-11a8-4aa1-a82a-ccfc442bb2af) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.025871240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.512935620000000, 6.084582980000000, 0.000000000000000 ] # b - 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symbol: Pr # 20 coordinates: [ 0.656491360000000, 0.656491360000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 21 coordinates: [ 0.000000000000000, 0.343508640000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 22 coordinates: [ 0.656491360000000, 0.000000000000000, 0.250000000000000 ] mass: 140.907650 - symbol: Pr # 23 coordinates: [ 0.343508640000000, 0.343508640000000, 0.250000000000000 ] mass: 140.907650 - symbol: Pr # 24 coordinates: [ 0.000000000000000, 0.656491360000000, 0.250000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.142331102555190, 0.082174900341321, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164349800682643, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138276668745965 ] # c*unit_cell: lattice: - [ 7.025871240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.512935620000000, 6.084582980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.231878010000000 ] # c points: - 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symbol: Pr # 74 coordinates: [ 0.671754320000000, 0.000000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.171754320000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.671754320000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.328245680000000, 0.328245680000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 78 coordinates: [ 0.828245680000000, 0.328245680000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 79 coordinates: [ 0.328245680000000, 0.828245680000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 80 coordinates: [ 0.828245680000000, 0.828245680000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 81 coordinates: [ 0.000000000000000, 0.171754320000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 81 - symbol: Pr # 82 coordinates: [ 0.500000000000000, 0.171754320000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 81 - symbol: Pr # 83 coordinates: [ 0.000000000000000, 0.671754320000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 81 - symbol: Pr # 84 coordinates: [ 0.500000000000000, 0.671754320000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 81 - symbol: Pr # 85 coordinates: [ 0.328245680000000, 0.000000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 85 - symbol: Pr # 86 coordinates: [ 0.828245680000000, 0.000000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 85 - symbol: Pr # 87 coordinates: [ 0.328245680000000, 0.500000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 85 - symbol: Pr # 88 coordinates: [ 0.828245680000000, 0.500000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 85 - symbol: Pr # 89 coordinates: [ 0.171754320000000, 0.171754320000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 89 - symbol: Pr # 90 coordinates: [ 0.671754320000000, 0.171754320000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 89 - symbol: Pr # 91 coordinates: [ 0.171754320000000, 0.671754320000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 89 - symbol: Pr # 92 coordinates: [ 0.671754320000000, 0.671754320000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 89 - symbol: Pr # 93 coordinates: [ 0.000000000000000, 0.328245680000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 93 - symbol: Pr # 94 coordinates: [ 0.500000000000000, 0.328245680000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 93 - symbol: Pr # 95 coordinates: [ 0.000000000000000, 0.828245680000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 93 - symbol: Pr # 96 coordinates: [ 0.500000000000000, 0.828245680000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 93born_effective_charge:- # 1 (F) - [ -1.699212540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.699212540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.666594290000000 ]- # 2 (F) - [ -1.699212540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.699212540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.666594290000000 ]- # 3 (F) - 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