# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f69f090-bc1e-4b2e-b585-fb7e4e92c18d/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 766301](https://mdr.nims.go.jp/datasets/a54dcf72-e335-4c73-a6fe-31018a0600ff) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.885136340000001, 0.000000000000000, -0.025662700000000 ] # a - [ 0.000000000000000, 18.676454870000001, 0.000000000000000 ] # b - 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symbol: Ca # 10 coordinates: [ 0.174800800000000, 0.914586150000000, 0.463032710000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.825199200000000, 0.085413850000000, 0.536967290000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.174800800000000, 0.585413850000000, 0.963032710000000 ] mass: 40.078000 - symbol: I # 13 coordinates: [ 0.954283860000000, 0.574817950000000, 0.107043890000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.947813030000000, 0.912930890000000, 0.095688400000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.560893010000000, 0.438919210000000, 0.694806900000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.927052650000000, 0.252094330000000, 0.075440480000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.072947350000000, 0.752094330000000, 0.424559520000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.553151710000000, 0.107537000000000, 0.586768510000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.052186970000000, 0.412930890000000, 0.404311600000000 ] mass: 126.904470 - 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[ 9.885136340000001, 0.000000000000000, -0.025662700000000 ] # a - [ 0.000000000000000, 18.676454870000001, 0.000000000000000 ] # b - [ -5.826379080000000, 0.000000000000000, 8.705867160000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.267161110000000, 0.575215860000000, 0.525150450000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.732838890000000, 0.075215860000000, 0.974849550000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.778707480000000, 0.739899500000000, 0.019915040000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.221292520000000, 0.239899500000000, 0.480084960000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.778707480000000, 0.760100500000000, 0.519915040000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.221292520000000, 0.260100500000000, 0.980084960000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.267161110000000, 0.924784140000000, 0.025150450000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.732838890000000, 0.424784140000000, 0.474849550000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.825199200000000, 0.414586150000000, 0.036967290000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.174800800000000, 0.914586150000000, 0.463032710000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.825199200000000, 0.085413850000000, 0.536967290000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.174800800000000, 0.585413850000000, 0.963032710000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.954283860000000, 0.574817950000000, 0.107043890000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.947813030000000, 0.912930890000000, 0.095688400000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.560893010000000, 0.438919210000000, 0.694806900000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.927052650000000, 0.252094330000000, 0.075440480000000 ] mass: 126.904470 reduced_to: 16 - 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symbol: I # 35 coordinates: [ 0.052186970000000, 0.087069110000000, 0.904311600000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.045716140000000, 0.425182050000000, 0.892956110000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 19.770272680000001, 0.000000000000000, -0.051325400000000 ] # a - [ 0.000000000000000, 18.676454870000001, 0.000000000000000 ] # b - [ -11.652758159999999, 0.000000000000000, 17.411734320000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.133580555000000, 0.575215860000000, 0.262575225000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.633580555000000, 0.575215860000000, 0.262575225000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.133580555000000, 0.575215860000000, 0.762575225000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.633580555000000, 0.575215860000000, 0.762575225000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.366419445000000, 0.075215860000000, 0.487424775000000 ] mass: 137.327000 reduced_to: 5 - 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