# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c68d601-e7d1-4591-a567-9b996190f40f/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 LaF3 / P6_3cm (185) / materials id 334](https://mdr.nims.go.jp/datasets/482c5de9-0aff-465c-bd84-4fb62aee15e5) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.119682880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.559841440000000, 6.165826230000000, 0.000000000000000 ] # b - 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symbol: La # 74 coordinates: [ 0.663294815000000, 0.000000000000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.163294815000000, 0.500000000000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.663294815000000, 0.500000000000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.163294815000000, 0.163294815000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.663294815000000, 0.163294815000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.163294815000000, 0.663294815000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.663294815000000, 0.663294815000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 81 coordinates: [ 0.000000000000000, 0.336705185000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 82 coordinates: [ 0.500000000000000, 0.336705185000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 83 coordinates: [ 0.000000000000000, 0.836705185000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 84 coordinates: [ 0.500000000000000, 0.836705185000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 85 coordinates: [ 0.000000000000000, 0.163294815000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 86 coordinates: [ 0.500000000000000, 0.163294815000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 87 coordinates: [ 0.000000000000000, 0.663294815000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 88 coordinates: [ 0.500000000000000, 0.663294815000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 89 coordinates: [ 0.336705185000000, 0.336705185000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 90 coordinates: [ 0.836705185000000, 0.336705185000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 91 coordinates: [ 0.336705185000000, 0.836705185000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 92 coordinates: [ 0.836705185000000, 0.836705185000000, 0.751947090000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 93 coordinates: [ 0.336705185000000, 0.000000000000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 94 coordinates: [ 0.836705185000000, 0.000000000000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 95 coordinates: [ 0.336705185000000, 0.500000000000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 96 coordinates: [ 0.836705185000000, 0.500000000000000, 0.251947090000000 ] mass: 138.905470 reduced_to: 93born_effective_charge:- # 1 (F) - [ -1.773298000000000, 0.011112120000000, 0.000000000000000 ] - [ -0.011112120000000, -1.773298000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.688510610000000 ]- # 2 (F) - [ -1.773297999982880, 0.011112119970347, 0.000000000000000 ] - [ -0.011112120029653, -1.773298000017120, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.688510610000000 ]- # 3 (F) - 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