# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6717a9c-211a-4cce-84d0-516f0dd14659/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 / P-4b2 (117) / materials id 766351](https://mdr.nims.go.jp/datasets/40b9b8e7-00a9-4659-95f9-a61ff7b2e1dc) ## 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: "P-4b2" number: 117 Hall_symbol: "P -4 -2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.114418440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.114418440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.110139440000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.164093370000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334242090000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665757910000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.835906630000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.334242090000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.164093370000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.835906630000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.665757910000000 ] mass: 137.327000 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: I # 13 coordinates: [ 0.293407330000000, 0.208045850000000, 0.582005530000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.204516710000000, 0.203615800000000, 0.080963700000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.796384200000000, 0.204516710000000, 0.919036300000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.291954150000000, 0.206592670000000, 0.417994470000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.750277470000000, 0.242391260000000, 0.249135530000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.742391260000000, 0.250277470000000, 0.750864470000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.242391260000000, 0.249722530000000, 0.750864470000000 ] mass: 126.904470 - 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[ 8.114418440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.114418440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.110139440000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.293407330000000, 0.208045850000000, 0.582005530000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.204516710000000, 0.203615800000000, 0.080963700000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.796384200000000, 0.204516710000000, 0.919036300000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.291954150000000, 0.206592670000000, 0.417994470000000 ] mass: 126.904470 reduced_to: 16 - 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symbol: I # 26 coordinates: [ 0.295483290000000, 0.703615800000000, 0.080963700000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.703615800000000, 0.704516710000000, 0.919036300000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.208045850000000, 0.706592670000000, 0.417994470000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.749722530000000, 0.742391260000000, 0.249135530000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.757608740000000, 0.750277470000000, 0.750864470000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.257608740000000, 0.749722530000000, 0.750864470000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.249722530000000, 0.757608740000000, 0.249135530000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.708045850000000, 0.793407330000000, 0.417994470000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.203615800000000, 0.795483290000000, 0.919036300000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.795483290000000, 0.796384200000000, 0.080963700000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.706592670000000, 0.791954150000000, 0.582005530000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 16.228836879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.228836879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.110139440000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.334242090000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.164093370000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.835906630000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.665757910000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 41 - 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