# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1cb1767-02f3-4752-9917-30c5b3c86360/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 Ca(AlS2)2 / Fddd (70) / materials id 14422](https://mdr.nims.go.jp/datasets/f131653d-f4f1-4882-b8ef-10fc479e288d) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"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, 9.906764369999999, 9.963453330000000 ] # a - [ 6.000501030000000, 0.000000000000000, 9.963453330000000 ] # b - [ 6.000501030000000, 9.906764369999999, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.012400780000000, 0.736373620000000, 0.259729360000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.991496240000000, 0.259729360000000, 0.736373620000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.259729360000000, 0.991496240000000, 0.012400780000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.736373620000000, 0.012400780000000, 0.991496240000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.237599220000000, 0.513626380000000, 0.990270640000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.258503760000000, 0.990270640000000, 0.513626380000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.990270640000000, 0.258503760000000, 0.237599220000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.513626380000000, 0.237599220000000, 0.258503760000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.155396590000000, 0.594900930000000, 0.486766190000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.762936290000000, 0.486766190000000, 0.594900930000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.486766190000000, 0.762936290000000, 0.155396590000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.594900930000000, 0.155396590000000, 0.762936290000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.094603410000000, 0.655099070000000, 0.763233810000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.487063710000000, 0.763233810000000, 0.655099070000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.763233810000000, 0.487063710000000, 0.094603410000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.655099070000000, 0.094603410000000, 0.487063710000000 ] mass: 26.981539 - symbol: S # 17 coordinates: [ 0.442830490000000, 0.309217850000000, 0.970880750000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.277070910000000, 0.970880750000000, 0.309217850000000 ] mass: 32.065000 - 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