# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d70c40d-2eb1-4f36-be38-212db7370282/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 KCaAl2F9 / C222_1 (20) / materials id 557743](https://mdr.nims.go.jp/datasets/c4e288ec-8a0e-4b3e-b475-f69705216212) ## 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: "C222_1" number: 20 Hall_symbol: "C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.592183350000000, -6.171874050000000, 0.000000000000000 ] # a - [ 3.592183350000000, 6.171874050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.612237279999999 ] # c points: - symbol: K # 1 coordinates: [ 0.988872070000000, 0.011127930000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.006461110000000, 0.960661590000000, 0.916618860000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.011127930000000, 0.988872070000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.960661590000000, 0.006461110000000, 0.083381140000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.039338410000000, 0.993538890000000, 0.583381140000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.993538890000000, 0.039338410000000, 0.416618860000000 ] mass: 39.098300 - symbol: Ca # 7 coordinates: [ 0.987828320000000, 0.500589600000000, 0.166655260000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.517171290000000, 0.517171290000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.500589600000000, 0.987828320000000, 0.833344740000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.482828710000000, 0.482828710000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.499410400000000, 0.012171680000000, 0.333344740000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.012171680000000, 0.499410400000000, 0.666655260000000 ] mass: 40.078000 - symbol: Al # 13 coordinates: [ 0.483717050000000, 0.002260910000000, 0.163686450000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.019626080000000, 0.522426980000000, 0.496822300000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.477573020000000, 0.980373920000000, 0.003177700000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.002260910000000, 0.483717050000000, 0.836313550000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.512768140000000, 0.495814340000000, 0.669822520000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.516282950000000, 0.997739090000000, 0.663686450000000 ] mass: 26.981539 - 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