# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd61f126-fce6-479c-8b3c-f1e6cc01dc73/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 Al5CuS8 / F-43m (216) / materials id 35267](https://mdr.nims.go.jp/datasets/786deed4-6cee-43f6-a841-ac5ec5c49240) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.955545040000000, 4.955545040000000 ] # a - [ 4.955545040000000, 0.000000000000000, 4.955545040000000 ] # b - [ 4.955545040000000, 4.955545040000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.868405200000000, 0.868405200000000, 0.394784400000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.868405200000000, 0.868405200000000, 0.868405200000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.868405200000000, 0.394784400000000, 0.868405200000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.394784400000000, 0.868405200000000, 0.868405200000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: S # 7 coordinates: [ 0.107092880000000, 0.630969040000000, 0.630969040000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.630969040000000, 0.107092880000000, 0.630969040000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.630969040000000, 0.630969040000000, 0.630969040000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.630969040000000, 0.630969040000000, 0.107092880000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.116376910000000, 0.116376910000000, 0.650869270000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.116376910000000, 0.116376910000000, 0.116376910000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.116376910000000, 0.650869270000000, 0.116376910000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.650869270000000, 0.116376910000000, 0.116376910000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.100897075087426, 0.100897075087426, 0.100897075087426 ] # a* - [ 0.100897075087426, -0.100897075087426, 0.100897075087426 ] # b* - [ 0.100897075087426, 0.100897075087426, -0.100897075087426 ] # c*unit_cell: lattice: - [ 9.911090079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.911090079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.911090079999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.631594800000000, 0.631594800000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.868405200000000, 0.868405200000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.631594800000000, 0.868405200000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.868405200000000, 0.631594800000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.631594800000000, 0.131594800000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.868405200000000, 0.368405200000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.631594800000000, 0.368405200000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.868405200000000, 0.131594800000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.131594800000000, 0.631594800000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.368405200000000, 0.868405200000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.131594800000000, 0.868405200000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.368405200000000, 0.631594800000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.131594800000000, 0.131594800000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.368405200000000, 0.368405200000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.131594800000000, 0.368405200000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.368405200000000, 0.131594800000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.630969040000000, 0.869030960000000, 0.869030960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.869030960000000, 0.630969040000000, 0.869030960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.630969040000000, 0.630969040000000, 0.630969040000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.869030960000000, 0.869030960000000, 0.630969040000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.883623090000000, 0.883623090000000, 0.116376910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.116376910000000, 0.116376910000000, 0.116376910000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.883623090000000, 0.116376910000000, 0.883623090000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.116376910000000, 0.883623090000000, 0.883623090000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.630969040000000, 0.369030960000000, 0.369030960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.869030960000000, 0.130969040000000, 0.369030960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.630969040000000, 0.130969040000000, 0.130969040000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.869030960000000, 0.369030960000000, 0.130969040000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.883623090000000, 0.383623090000000, 0.616376910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 38 coordinates: [ 0.116376910000000, 0.616376910000000, 0.616376910000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 39 coordinates: [ 0.883623090000000, 0.616376910000000, 0.383623090000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 40 coordinates: [ 0.116376910000000, 0.383623090000000, 0.383623090000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 41 coordinates: [ 0.130969040000000, 0.869030960000000, 0.369030960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.369030960000000, 0.630969040000000, 0.369030960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.130969040000000, 0.630969040000000, 0.130969040000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.369030960000000, 0.869030960000000, 0.130969040000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.383623090000000, 0.883623090000000, 0.616376910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.616376910000000, 0.116376910000000, 0.616376910000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.383623090000000, 0.116376910000000, 0.383623090000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.616376910000000, 0.883623090000000, 0.383623090000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 49 coordinates: [ 0.130969040000000, 0.369030960000000, 0.869030960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.369030960000000, 0.130969040000000, 0.869030960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 51 coordinates: [ 0.130969040000000, 0.130969040000000, 0.630969040000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 52 coordinates: [ 0.369030960000000, 0.369030960000000, 0.630969040000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.383623090000000, 0.383623090000000, 0.116376910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.616376910000000, 0.616376910000000, 0.116376910000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 55 coordinates: [ 0.383623090000000, 0.616376910000000, 0.883623090000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 56 coordinates: [ 0.616376910000000, 0.383623090000000, 0.883623090000000 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 9.911090079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.911090079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.911090079999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.631594800000000, 0.631594800000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.868405200000000, 0.868405200000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.631594800000000, 0.868405200000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.868405200000000, 0.631594800000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.631594800000000, 0.131594800000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.868405200000000, 0.368405200000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.631594800000000, 0.368405200000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.868405200000000, 0.131594800000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.131594800000000, 0.631594800000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.368405200000000, 0.868405200000000, 0.368405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.131594800000000, 0.868405200000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.368405200000000, 0.631594800000000, 0.131594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.131594800000000, 0.131594800000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.368405200000000, 0.368405200000000, 0.868405200000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.131594800000000, 0.368405200000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.368405200000000, 0.131594800000000, 0.631594800000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.630969040000000, 0.869030960000000, 0.869030960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.869030960000000, 0.630969040000000, 0.869030960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.630969040000000, 0.630969040000000, 0.630969040000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.869030960000000, 0.869030960000000, 0.630969040000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.883623090000000, 0.883623090000000, 0.116376910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.116376910000000, 0.116376910000000, 0.116376910000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.883623090000000, 0.116376910000000, 0.883623090000000 ] mass: 32.065000 reduced_to: 31 - 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symbol: S # 41 coordinates: [ 0.130969040000000, 0.869030960000000, 0.369030960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.369030960000000, 0.630969040000000, 0.369030960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.130969040000000, 0.630969040000000, 0.130969040000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.369030960000000, 0.869030960000000, 0.130969040000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.383623090000000, 0.883623090000000, 0.616376910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.616376910000000, 0.116376910000000, 0.616376910000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.383623090000000, 0.116376910000000, 0.383623090000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.616376910000000, 0.883623090000000, 0.383623090000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 49 coordinates: [ 0.130969040000000, 0.369030960000000, 0.869030960000000 ] mass: 32.065000 reduced_to: 25 - 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