# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6cbc36a-5823-4976-a74f-ed132ea5e3b9/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 AlF3 / P4/mbm (127) / materials id 555026](https://mdr.nims.go.jp/datasets/65695a97-6d52-4335-a2cb-4ae9a4fd4964) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 11.526410190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.526410190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.609092480000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.708009350000000, 0.423976840000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.576023160000000, 0.708009350000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.923976840000000, 0.208009350000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.423976840000000, 0.291990650000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.076023160000000, 0.791990650000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.791990650000000, 0.923976840000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.208009350000000, 0.076023160000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.291990650000000, 0.576023160000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: F # 11 coordinates: [ 0.344466400000000, 0.000012620000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.567043300000000, 0.358687970000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.791696310000000, 0.922564800000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.215575570000000, 0.715575570000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.422564800000000, 0.291696310000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.858687970000000, 0.067043300000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.358687970000000, 0.432956700000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.784424430000000, 0.284424430000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.715575570000000, 0.784424430000000, 0.000000000000000 ] mass: 18.998403 - 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symbol: F # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.086757280325454, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.086757280325454, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.277077965040120 ] # c*unit_cell: lattice: - [ 11.526410190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.526410190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.609092480000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.708009350000000, 0.423976840000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.576023160000000, 0.708009350000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.923976840000000, 0.208009350000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.423976840000000, 0.291990650000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.076023160000000, 0.791990650000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.791990650000000, 0.923976840000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.208009350000000, 0.076023160000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.291990650000000, 0.576023160000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.344466400000000, 0.000012620000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.567043300000000, 0.358687970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.791696310000000, 0.922564800000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - 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[ 11.526410190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.526410190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.827277440000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.708009350000000, 0.423976840000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.708009350000000, 0.423976840000000, 0.333333333333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.708009350000000, 0.423976840000000, 0.666666666666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.576023160000000, 0.708009350000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.576023160000000, 0.708009350000000, 0.333333333333333 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 6 coordinates: [ 0.576023160000000, 0.708009350000000, 0.666666666666667 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 7 coordinates: [ 0.923976840000000, 0.208009350000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - 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