# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8ac7426-2941-4bc5-9d94-56eb3929b3fc/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 Ba2SrI6 / Pbcn (60) / materials id 756624](https://mdr.nims.go.jp/datasets/fd609bdf-be1e-423a-a13f-c292b5bc593a) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.132254590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.240176699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.121806130000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.082672130000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.250228340000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.749771660000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.917327870000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.249771660000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.582672130000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.750228340000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.417327870000000, 0.250000000000000 ] mass: 137.327000 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.417613390000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.582386610000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.917613390000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.082386610000000, 0.250000000000000 ] mass: 87.620000 - symbol: I # 13 coordinates: [ 0.741566800000000, 0.000099040000000, 0.499741160000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.741566800000000, 0.999900960000000, 0.999741160000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.745835610000000, 0.164953920000000, 0.495290320000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.745835610000000, 0.835046080000000, 0.995290320000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.754420880000000, 0.335205670000000, 0.505066610000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.754420880000000, 0.664794330000000, 0.005066610000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.745579120000000, 0.835205670000000, 0.505066610000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.745579120000000, 0.164794330000000, 0.005066610000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.754164390000000, 0.335046080000000, 0.995290320000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.754164390000000, 0.664953920000000, 0.495290320000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.758433200000000, 0.499900960000000, 0.999741160000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.758433200000000, 0.500099040000000, 0.499741160000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.241566800000000, 0.499900960000000, 0.500258840000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.241566800000000, 0.500099040000000, 0.000258840000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.245835610000000, 0.335046080000000, 0.504709680000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.245835610000000, 0.664953920000000, 0.004709680000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.254420880000000, 0.164794330000000, 0.494933390000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.254420880000000, 0.835205670000000, 0.994933390000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.245579120000000, 0.664794330000000, 0.494933390000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.245579120000000, 0.335205670000000, 0.994933390000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.254164390000000, 0.164953920000000, 0.004709680000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.254164390000000, 0.835046080000000, 0.504709680000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.258433200000000, 0.000099040000000, 0.000258840000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.258433200000000, 0.999900960000000, 0.500258840000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.122967129094762, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.041253824688497, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123125322618357 ] # c*unit_cell: lattice: - [ 8.132254590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.240176699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.121806130000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.082672130000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.250228340000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.749771660000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.917327870000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.249771660000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.582672130000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.750228340000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.417327870000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.417613390000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.582386610000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.917613390000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.082386610000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.741566800000000, 0.000099040000000, 0.499741160000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.741566800000000, 0.999900960000000, 0.999741160000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.745835610000000, 0.164953920000000, 0.495290320000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.745835610000000, 0.835046080000000, 0.995290320000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.754420880000000, 0.335205670000000, 0.505066610000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.754420880000000, 0.664794330000000, 0.005066610000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.745579120000000, 0.835205670000000, 0.505066610000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.745579120000000, 0.164794330000000, 0.005066610000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.754164390000000, 0.335046080000000, 0.995290320000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.754164390000000, 0.664953920000000, 0.495290320000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.758433200000000, 0.499900960000000, 0.999741160000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.758433200000000, 0.500099040000000, 0.499741160000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.241566800000000, 0.499900960000000, 0.500258840000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.241566800000000, 0.500099040000000, 0.000258840000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.245835610000000, 0.335046080000000, 0.504709680000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.245835610000000, 0.664953920000000, 0.004709680000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.254420880000000, 0.164794330000000, 0.494933390000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.254420880000000, 0.835205670000000, 0.994933390000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.245579120000000, 0.664794330000000, 0.494933390000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.245579120000000, 0.335205670000000, 0.994933390000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.254164390000000, 0.164953920000000, 0.004709680000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.254164390000000, 0.835046080000000, 0.504709680000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.258433200000000, 0.000099040000000, 0.000258840000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.258433200000000, 0.999900960000000, 0.500258840000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 16.264509180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.240176699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.243612259999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.082672130000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.082672130000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.082672130000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.082672130000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.250228340000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.250228340000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.250228340000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.250228340000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.749771660000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.749771660000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.749771660000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.749771660000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.917327870000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.917327870000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.917327870000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.917327870000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.249771660000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.249771660000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.250000000000000, 0.249771660000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.750000000000000, 0.249771660000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.250000000000000, 0.582672130000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.750000000000000, 0.582672130000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.250000000000000, 0.582672130000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.750000000000000, 0.582672130000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.250000000000000, 0.750228340000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.750000000000000, 0.750228340000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.250000000000000, 0.750228340000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.750000000000000, 0.750228340000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.417327870000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.417327870000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.417327870000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.417327870000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.417613390000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.417613390000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.417613390000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.417613390000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.582386610000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.582386610000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.000000000000000, 0.582386610000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.500000000000000, 0.582386610000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.250000000000000, 0.917613390000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.750000000000000, 0.917613390000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.250000000000000, 0.917613390000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.750000000000000, 0.917613390000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.250000000000000, 0.082386610000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.750000000000000, 0.082386610000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.250000000000000, 0.082386610000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 48 coordinates: [ 0.750000000000000, 0.082386610000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.370783400000000, 0.000099040000000, 0.249870580000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.870783400000000, 0.000099040000000, 0.249870580000000 ] mass: 126.904470 reduced_to: 49 - 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