# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91879e58-3f73-406a-aa4c-ad5a480e3f16/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 Ca11InSb9 / Iba2 (45) / materials id 29722](https://mdr.nims.go.jp/datasets/ec9ffab4-4a56-4503-8cc8-27f2ac2cb7a2) ## 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: "Iba2" number: 45 Hall_symbol: "I 2 -2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.870596870000000, 6.186092785000000, 8.321461340000001 ] # a - [ 5.870596870000000, -6.186092785000000, 8.321461340000001 ] # b - [ 5.870596870000000, 6.186092785000000, -8.321461340000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.875740330000000, 0.083302770000000, 0.650496760000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.432806010000000, 0.225243570000000, 0.349503240000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.375740330000000, 0.725243570000000, 0.792437560000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.932806010000000, 0.583302770000000, 0.207562440000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.678761030000000, 0.308408210000000, 0.736812020000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.571596190000000, 0.941949010000000, 0.263187980000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.178761030000000, 0.441949010000000, 0.370352820000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.071596190000000, 0.808408210000000, 0.629647180000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.564162280000000, 0.750860630000000, 0.642164070000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.108696560000000, 0.921998210000000, 0.357835930000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.064162280000000, 0.421998210000000, 0.813301650000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.608696560000000, 0.250860630000000, 0.186698350000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.425694570000000, 0.052010180000000, 0.743112370000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.308897810000000, 0.682582200000000, 0.256887630000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.925694570000000, 0.182582200000000, 0.373684390000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.808897810000000, 0.552010180000000, 0.626315610000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.170015170000000, 0.830820250000000, 0.011047620000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.819772630000000, 0.158967550000000, 0.988952380000000 ] mass: 40.078000 - 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