# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9801541a-f2a3-4bcd-9ce6-5fed32f52743/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 K2PdBr4 / P4/mmm (123) / materials id 27138](https://mdr.nims.go.jp/datasets/b3e3c31f-c8df-4867-8da0-acfdf2454f2a) ## 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/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.343387100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.343387100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.319046620000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Br # 3 coordinates: [ 0.765752640000000, 0.765752640000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.234247360000000, 0.234247360000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.765752640000000, 0.234247360000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.234247360000000, 0.765752640000000, 0.000000000000000 ] mass: 79.904000 - symbol: Pd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.136176942108908, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136176942108908, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.231532578363324 ] # c*unit_cell: lattice: - [ 7.343387100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.343387100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.319046620000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.765752640000000, 0.765752640000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.234247360000000, 0.234247360000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.765752640000000, 0.234247360000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.234247360000000, 0.765752640000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Pd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 7supercell: lattice: - 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