# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8dbf711-e34b-43d9-aaca-5c730006d18e/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 KrF2 / P4_2/mnm (136) / materials id 558928](https://mdr.nims.go.jp/datasets/28f13fa5-3177-42c7-8702-6ae2cf64ce36) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.636177260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.636177260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.832135500000000 ] # c points: - symbol: Kr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 83.798000 - symbol: Kr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 83.798000 - symbol: F # 3 coordinates: [ 0.207595500000000, 0.792404500000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.292404500000000, 0.292404500000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.707595500000000, 0.707595500000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.792404500000000, 0.207595500000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.215694945192842, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.215694945192842, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171463780291113 ] # c*unit_cell: lattice: - [ 4.636177260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.636177260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.832135500000000 ] # c points: - symbol: Kr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 83.798000 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.207595500000000, 0.792404500000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.292404500000000, 0.292404500000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.707595500000000, 0.707595500000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.792404500000000, 0.207595500000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 13.908531780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.908531780000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.664270999999999 ] # c points: - symbol: Kr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - symbol: Kr # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 83.798000 reduced_to: 1 - 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