# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08db856b-2796-4ec8-95e4-5e3a3f4a033e/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 KLiS / P4/nmm (129) / materials id 8430](https://mdr.nims.go.jp/datasets/914ba62e-5d81-46f0-8612-eef61f94d537) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.287472760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.287472760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.937054920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.187066860000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.812933140000000 ] mass: 32.065000 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.659721520000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.340278480000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.233237633444463, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.233237633444463, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144153392402435 ] # c*unit_cell: lattice: - [ 4.287472760000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: K # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.670139240000000 ] mass: 39.098300 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.009874850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.009874850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.639058410000000 ]- # 2 (Li) - [ 1.009874850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.009874850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.639058410000000 ]- # 3 (S) - [ -2.078753610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.078753610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.828267970000000 ]- # 4 (S) - [ -2.078753610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.078753610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.828267970000000 ]- # 5 (K) - [ 1.068878760000000, 0.000000000000000, 0.000000000000000 ] - 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