# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b364e093-748b-4181-84c1-e00e76aad4a2/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 / P4_2/mnm (136) / materials id 753731](https://mdr.nims.go.jp/datasets/fdceec7b-43dc-4c94-aae6-04e3eca9e71b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.729133190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.729133190000000, 0.000000000000000 ] # b - 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symbol: I # 10 coordinates: [ 0.287118530000000, 0.287118530000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.310364250000000, 0.310364250000000, 0.347253460000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.310364250000000, 0.310364250000000, 0.652746540000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.689635750000000, 0.689635750000000, 0.347253460000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.689635750000000, 0.689635750000000, 0.652746540000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.712881470000000, 0.712881470000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.787118530000000, 0.212881470000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.810364250000000, 0.189635750000000, 0.152746540000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.810364250000000, 0.189635750000000, 0.847253460000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.129380614283346, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129380614283346, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066428446639887 ] # c*unit_cell: lattice: - [ 7.729133190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.729133190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.053791720000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333342710000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666657290000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166657290000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833342710000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - 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symbol: I # 16 coordinates: [ 0.787118530000000, 0.212881470000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.810364250000000, 0.189635750000000, 0.152746540000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.810364250000000, 0.189635750000000, 0.847253460000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 15.458266380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.458266380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.107583439999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666671355000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833328645000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.083328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.083328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.083328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.083328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.583328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.583328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.583328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.583328645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.416671355000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.416671355000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.416671355000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.416671355000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.916671355000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.916671355000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.916671355000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.916671355000000 ] mass: 137.327000 reduced_to: 25 - 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: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - 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