# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/473bd238-2979-4510-98b7-843a372becab/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 KNdGeS4 / P2_1 (4) / materials id 861866](https://mdr.nims.go.jp/datasets/c5f47579-665e-49b9-8dca-8bba00d368ca) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.549618670000000, 0.000000000000000, -0.029355960000000 ] # a - [ 0.000000000000000, 6.667930010000000, 0.000000000000000 ] # b - 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symbol: S # 112 coordinates: [ 0.789682635000000, 0.514309675000000, 0.669932140000000 ] mass: 32.065000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.181133120000000, 0.002142440000000, -0.019660610000000 ] - [ -0.010634400000000, 1.239811060000000, 0.007196850000000 ] - [ -0.103558920000000, -0.025790040000000, 1.829840420000000 ]- # 2 (K) - [ 1.181133120000000, -0.002142440000000, -0.019660610000000 ] - [ 0.010634400000000, 1.239811060000000, -0.007196850000000 ] - [ -0.103558920000000, 0.025790040000000, 1.829840420000000 ]- # 3 (Nd) - [ 4.487132360000000, -0.005538950000000, -0.207136880000000 ] - [ 0.000597580000000, 3.674848250000000, 0.098475100000000 ] - [ 0.094924460000000, -0.160589790000000, 2.074880690000000 ]- # 4 (Nd) - [ 4.487132360000000, 0.005538950000000, -0.207136880000000 ] - [ -0.000597580000000, 3.674848250000000, -0.098475100000000 ] - [ 0.094924460000000, 0.160589790000000, 2.074880690000000 ]- # 5 (Ge) - [ 2.945762000000000, 0.034606710000000, -0.022716090000000 ] - 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