# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a411e99a-7b47-45d5-8453-2bc4b2ae328e/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 BaSr2I6 / P4_2/mnm (136) / materials id 754224](https://mdr.nims.go.jp/datasets/f169ffc2-07de-48d2-b949-aec916c4d59f) ## 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: - [ 7.715381090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.715381090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.057863740000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333007110000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666992890000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166992890000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833007110000000 ] mass: 87.620000 - symbol: I # 7 coordinates: [ 0.201204970000000, 0.798795030000000, 0.173882100000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.201204970000000, 0.798795030000000, 0.826117900000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.188863520000000, 0.811136480000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.311136480000000, 0.311136480000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.298795030000000, 0.298795030000000, 0.326117900000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.298795030000000, 0.298795030000000, 0.673882100000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.701204970000000, 0.701204970000000, 0.326117900000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.701204970000000, 0.701204970000000, 0.673882100000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.688863520000000, 0.688863520000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.811136480000000, 0.188863520000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.798795030000000, 0.201204970000000, 0.173882100000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.798795030000000, 0.201204970000000, 0.826117900000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.129611225723654, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129611225723654, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066410482739566 ] # c*unit_cell: lattice: - [ 7.715381090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.715381090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.057863740000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333007110000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666992890000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166992890000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833007110000000 ] mass: 87.620000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.201204970000000, 0.798795030000000, 0.173882100000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.201204970000000, 0.798795030000000, 0.826117900000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.188863520000000, 0.811136480000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.311136480000000, 0.311136480000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.298795030000000, 0.298795030000000, 0.326117900000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.298795030000000, 0.298795030000000, 0.673882100000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.701204970000000, 0.701204970000000, 0.326117900000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.701204970000000, 0.701204970000000, 0.673882100000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.688863520000000, 0.688863520000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.811136480000000, 0.188863520000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.798795030000000, 0.201204970000000, 0.173882100000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.798795030000000, 0.201204970000000, 0.826117900000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 15.430762180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.430762180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.115727480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666503555000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833496445000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.083496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.083496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.083496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.083496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.583496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.583496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.583496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.583496445000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.416503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.416503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.416503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.416503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.916503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.916503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.916503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.916503555000000 ] mass: 87.620000 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.100602485000000, 0.399397515000000, 0.086941050000000 ] mass: 126.904470 reduced_to: 49 - 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