# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab2eacdb-590f-4c33-a59f-c77bce6c4f15/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 Ba2BiSbO6 / C2/m (12) / materials id 23127](https://mdr.nims.go.jp/datasets/73a16741-b717-4d09-abdb-a16d91aae4c4) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.248729340000000, 0.248729340000000, 0.244747590000000 ] mass: 137.327000 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.095790147951444, -0.165826599615367, 0.067620846674326 ] # a* - [ 0.095790147951444, 0.165826599615367, 0.067620846674326 ] # b* - [ 0.000262793612803, 0.000000000000000, 0.200988929570078 ] # c*unit_cell: lattice: - [ 10.449131520000000, 0.000000000000000, -0.013662270000000 ] # a - [ 0.000000000000000, 6.030395620000000, 0.000000000000000 ] # b - [ -3.515512630000000, 0.000000000000000, 4.979994950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.967846800000000, 0.734686360000000, 0.198114710000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.032153200000000, 0.734686360000000, 0.801885290000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.532153200000000, 0.765313640000000, 0.801885290000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Sb # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.251270660000000, 0.500000000000000, 0.755252410000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.248729340000000, 0.000000000000000, 0.244747590000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.751270660000000, 0.000000000000000, 0.755252410000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 18 coordinates: [ 0.748729340000000, 0.500000000000000, 0.244747590000000 ] mass: 137.327000 reduced_to: 16 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 19supercell: lattice: - 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symbol: O # 44 coordinates: [ 0.268347350000000, 0.500000000000000, 0.854497925000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.231652650000000, 0.250000000000000, 0.145502075000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.231652650000000, 0.750000000000000, 0.145502075000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.231652650000000, 0.250000000000000, 0.645502075000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.231652650000000, 0.750000000000000, 0.645502075000000 ] mass: 15.999400 reduced_to: 21 - symbol: Sb # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 54 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 56 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Ba # 57 coordinates: [ 0.251270660000000, 0.250000000000000, 0.377626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.251270660000000, 0.750000000000000, 0.377626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.251270660000000, 0.250000000000000, 0.877626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.251270660000000, 0.750000000000000, 0.877626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.248729340000000, 0.000000000000000, 0.122373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.248729340000000, 0.500000000000000, 0.122373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.248729340000000, 0.000000000000000, 0.622373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.248729340000000, 0.500000000000000, 0.622373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.751270660000000, 0.000000000000000, 0.377626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 66 coordinates: [ 0.751270660000000, 0.500000000000000, 0.377626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 67 coordinates: [ 0.751270660000000, 0.000000000000000, 0.877626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 68 coordinates: [ 0.751270660000000, 0.500000000000000, 0.877626205000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 69 coordinates: [ 0.748729340000000, 0.250000000000000, 0.122373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 70 coordinates: [ 0.748729340000000, 0.750000000000000, 0.122373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 71 coordinates: [ 0.748729340000000, 0.250000000000000, 0.622373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 72 coordinates: [ 0.748729340000000, 0.750000000000000, 0.622373795000000 ] mass: 137.327000 reduced_to: 61 - symbol: Bi # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 79 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.342472810000000, 0.730487920000000, 0.513522760000000 ] - [ 0.695451850000000, -3.079330170000000, -0.931262780000000 ] - [ 0.668743870000000, -0.887592530000000, -2.634361310000000 ]- # 2 (O) - [ -2.342472810000000, -0.730487920000000, 0.513522760000000 ] - [ -0.695451850000000, -3.079330170000000, 0.931262780000000 ] - [ 0.668743870000000, 0.887592530000000, -2.634361310000000 ]- # 3 (O) - [ -2.342472810000000, 0.730487920000000, 0.513522760000000 ] - [ 0.695451850000000, -3.079330170000000, -0.931262780000000 ] - [ 0.668743870000000, -0.887592530000000, -2.634361310000000 ]- # 4 (O) - [ -2.342472810000000, -0.730487920000000, 0.513522760000000 ] - [ -0.695451850000000, -3.079330170000000, 0.931262780000000 ] - [ 0.668743870000000, 0.887592530000000, -2.634361310000000 ]- # 5 (O) - [ -3.326904440000000, 0.000000000000000, -1.110101350000000 ] - [ -0.000000000000000, -1.848737700000000, -0.000000000000000 ] - [ -1.064452350000000, 0.000000000000000, -2.897895870000000 ]- # 6 (O) - [ -3.326904440000000, 0.000000000000000, -1.110101350000000 ] - [ -0.000000000000000, -1.848737700000000, -0.000000000000000 ] - [ -1.064452350000000, 0.000000000000000, -2.897895870000000 ]- # 7 (Sb) - [ 5.843215350000000, -0.000000000000000, 0.620645430000000 ] - [ -0.000000000000000, 5.898167390000000, 0.000000000000000 ] - [ -0.604479240000000, 0.000000000000000, 5.730583440000000 ]- # 8 (Ba) - [ 2.689008950000000, 0.000000000000000, -0.095254790000000 ] - [ -0.000000000000000, 2.704747650000000, -0.000000000000000 ] - [ -0.070769650000000, -0.000000000000000, 2.785334140000000 ]- # 9 (Ba) - [ 2.689008950000000, 0.000000000000000, -0.095254790000000 ] - [ -0.000000000000000, 2.704747650000000, -0.000000000000000 ] - [ -0.070769650000000, -0.000000000000000, 2.785334140000000 ]- # 10 (Bi) - [ 4.802466830000000, 0.000000000000000, -0.264024160000000 ] - [ 0.000000000000000, 4.707133370000000, -0.000000000000000 ] - [ 0.199947750000000, -0.000000000000000, 5.031985240000000 ]dielectric_constant: - [ 5.466624860000000, 0.000000000000000, -0.054639750000000 ] - [ 0.000000000000000, 5.453431440000000, 0.000000000000000 ] - [ -0.054640480000000, 0.000000000000000, 5.606961420000000 ]displacements:- atom: 1 displacement: [ 0.0099999914521915, 0.0000000000000000, -0.0000130750180487 ] forces: - [ -0.0675477100000000, 0.0484622900000000, 0.0335630100000000 ] - [ 0.0004067100000000, -0.0007078700000000, -0.0011281600000000 ] - [ 0.0015942200000000, -0.0003563300000000, -0.0025563300000000 ] - [ 0.0009605300000000, -0.0003858000000000, -0.0013820700000000 ] - [ 0.0008722300000000, 0.0022490900000000, -0.0024855100000000 ] - [ -0.0012775700000000, -0.0022605000000000, 0.0017778200000000 ] - [ 0.0093756200000000, 0.0011608600000000, -0.0128757100000000 ] - [ -0.0009351200000000, -0.0003679700000000, 0.0009894200000000 ] - [ -0.0010804700000000, 0.0013816500000000, 0.0021008500000000 ] - 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