# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8f2bd74-422b-45db-b79e-e7a47d6f52c1/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 Ba3(BrO)2 / Pnma (62) / materials id 756942](https://mdr.nims.go.jp/datasets/8f6238ca-48ab-49fb-b5de-ac7d65b15db1) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.590366090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.346594570000000, 0.000000000000000 ] # b - 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symbol: Br # 20 coordinates: [ 0.446865150000000, 0.250000000000000, 0.893337410000000 ] mass: 79.904000 - symbol: O # 21 coordinates: [ 0.928023400000000, 0.002018140000000, 0.121455050000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.928023400000000, 0.497981860000000, 0.121455050000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.428023400000000, 0.002018140000000, 0.378544950000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.428023400000000, 0.497981860000000, 0.378544950000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.571976600000000, 0.997981860000000, 0.621455050000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.571976600000000, 0.502018140000000, 0.621455050000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.071976600000000, 0.997981860000000, 0.878544950000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.071976600000000, 0.502018140000000, 0.878544950000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.073581535138764, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Ba # 31 coordinates: [ 0.702279980000000, 0.125000000000000, 0.820278410000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.702279980000000, 0.625000000000000, 0.820278410000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.033016320000000, 0.375000000000000, 0.355303640000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.033016320000000, 0.875000000000000, 0.355303640000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.033016320000000, 0.375000000000000, 0.855303640000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.033016320000000, 0.875000000000000, 0.855303640000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.533016320000000, 0.375000000000000, 0.394696360000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.533016320000000, 0.875000000000000, 0.394696360000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.533016320000000, 0.375000000000000, 0.894696360000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.533016320000000, 0.875000000000000, 0.894696360000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.202279980000000, 0.125000000000000, 0.429721590000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.202279980000000, 0.625000000000000, 0.429721590000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.202279980000000, 0.125000000000000, 0.929721590000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.202279980000000, 0.625000000000000, 0.929721590000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.930186760000000, 0.125000000000000, 0.466008170000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.930186760000000, 0.625000000000000, 0.466008170000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.930186760000000, 0.125000000000000, 0.966008170000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 48 coordinates: [ 0.930186760000000, 0.625000000000000, 0.966008170000000 ] mass: 137.327000 reduced_to: 45 - 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symbol: Br # 76 coordinates: [ 0.787795300000000, 0.875000000000000, 0.914137380000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.446865150000000, 0.125000000000000, 0.446668705000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.446865150000000, 0.625000000000000, 0.446668705000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.446865150000000, 0.125000000000000, 0.946668705000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.446865150000000, 0.625000000000000, 0.946668705000000 ] mass: 79.904000 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.928023400000000, 0.001009070000000, 0.060727525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.928023400000000, 0.501009070000000, 0.060727525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.928023400000000, 0.001009070000000, 0.560727525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.928023400000000, 0.501009070000000, 0.560727525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.928023400000000, 0.248990930000000, 0.060727525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.928023400000000, 0.748990930000000, 0.060727525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.928023400000000, 0.248990930000000, 0.560727525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.928023400000000, 0.748990930000000, 0.560727525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.428023400000000, 0.001009070000000, 0.189272475000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.428023400000000, 0.501009070000000, 0.189272475000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.428023400000000, 0.001009070000000, 0.689272475000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.428023400000000, 0.501009070000000, 0.689272475000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.428023400000000, 0.248990930000000, 0.189272475000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.428023400000000, 0.748990930000000, 0.189272475000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.428023400000000, 0.248990930000000, 0.689272475000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.428023400000000, 0.748990930000000, 0.689272475000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.571976600000000, 0.498990930000000, 0.310727525000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.571976600000000, 0.998990930000000, 0.310727525000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.571976600000000, 0.498990930000000, 0.810727525000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.571976600000000, 0.998990930000000, 0.810727525000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.571976600000000, 0.251009070000000, 0.310727525000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.571976600000000, 0.751009070000000, 0.310727525000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.571976600000000, 0.251009070000000, 0.810727525000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.571976600000000, 0.751009070000000, 0.810727525000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.071976600000000, 0.498990930000000, 0.439272475000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.071976600000000, 0.998990930000000, 0.439272475000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.071976600000000, 0.498990930000000, 0.939272475000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.071976600000000, 0.998990930000000, 0.939272475000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.071976600000000, 0.251009070000000, 0.439272475000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.071976600000000, 0.751009070000000, 0.439272475000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.071976600000000, 0.251009070000000, 0.939272475000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.071976600000000, 0.751009070000000, 0.939272475000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 1.869944000000000, 0.000000000000000, -0.349146160000000 ] - [ 0.000000000000000, 2.866282030000000, 0.000000000000000 ] - [ -0.415781390000000, 0.000000000000000, 2.540381350000000 ]- # 2 (Ba) - [ 3.121286100000000, 0.000000000000000, -0.121802430000000 ] - [ 0.000000000000000, 2.607639480000000, 0.000000000000000 ] - [ -0.223497840000000, 0.000000000000000, 1.686797230000000 ]- # 3 (Ba) - [ 1.975499300000000, 0.000000000000000, -0.176277940000000 ] - [ 0.000000000000000, 2.798881260000000, 0.000000000000000 ] - [ -0.199874560000000, 0.000000000000000, 2.920316410000000 ]- # 4 (Ba) - [ 1.975499300000000, 0.000000000000000, 0.176277940000000 ] - [ 0.000000000000000, 2.798881260000000, 0.000000000000000 ] - [ 0.199874560000000, 0.000000000000000, 2.920316410000000 ]- # 5 (Ba) - [ 3.121286100000000, 0.000000000000000, 0.121802430000000 ] - 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