# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2f80705-8136-4127-a4a7-fb8483c1ad39/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 Ba2CaI6 / P2_1/c (14) / materials id 766288](https://mdr.nims.go.jp/datasets/2c426fc2-e031-4023-8326-a55f37490527) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.504244560000000, 0.000000000000000, 0.013177290000000 ] # a - [ 0.000000000000000, 9.335708280000000, 0.000000000000000 ] # b - 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symbol: Ba # 8 coordinates: [ 0.707385740000000, 0.222935080000000, 0.591626360000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.931476880000000, 0.850801920000000, 0.072297730000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.068523120000000, 0.350801920000000, 0.427702270000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.931476880000000, 0.649198080000000, 0.572297730000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.068523120000000, 0.149198080000000, 0.927702270000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.030476800000000, 0.164478410000000, 0.087223050000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.728405120000000, 0.244569120000000, 0.797851860000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.577223340000000, 0.894655300000000, 0.637641410000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.832374310000000, 0.548520420000000, 0.017823200000000 ] mass: 126.904470 reduced_to: 16 - 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