# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0351e8b-418a-4a10-bf7c-b54aa0c41616/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 K3SbSe4 / R3c (161) / materials id 8704](https://mdr.nims.go.jp/datasets/286bd4c2-0b7c-4cd6-9cd3-3ced18c92980) ## 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: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Se # 9 coordinates: [ 0.336439260000000, 0.299537220000001, 0.673355220000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.173355210000000, 0.799537220000002, 0.836439250000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.799537190000000, 0.836439280000002, 0.173355210000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.673355220000000, 0.336439280000001, 0.299537200000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.299537200000000, 0.673355240000001, 0.336439260000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.185874130000000, 0.185874130000001, 0.185874130000000 ] mass: 78.960000 - symbol: Sb # 15 coordinates: [ 0.998475160000000, 0.998475160000003, 0.998475160000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.498475160000000, 0.498475160000002, 0.498475160000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.086793769684914, 0.050110406390889, 0.075038421453947 ] # a* - [ -0.086793769684914, 0.050110406216918, 0.075038421453947 ] # b* - 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symbol: K # 7 coordinates: [ 0.993496420000000, 0.464683280000000, 0.005939680000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.471186860000000, 0.006503580000000, 0.005939680000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 9 coordinates: [ 0.535316720000000, 0.528813140000000, 0.005939680000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 10 coordinates: [ 0.660163090000000, 0.862146480000000, 0.839273010000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 11 coordinates: [ 0.201983390000000, 0.339836910000000, 0.839273010000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 12 coordinates: [ 0.137853520000000, 0.798016610000000, 0.839273010000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 13 coordinates: [ 0.660163090000000, 0.798016610000000, 0.339273010000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.137853520000000, 0.339836910000000, 0.339273010000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 15 coordinates: [ 0.201983390000000, 0.862146480000000, 0.339273010000000 ] mass: 39.098300 reduced_to: 3 - 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