# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/451a1ddf-77c7-496d-ae9e-5b25f0b79357/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 InBr2 / Pnna (52) / materials id 568108](https://mdr.nims.go.jp/datasets/464c62f5-248b-4259-a260-b2c46a52f592) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.825419870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.135973330000001, 0.000000000000000 ] # b - 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symbol: Br # 10 coordinates: [ 0.007348360000000, 0.547412320000000, 0.679604440000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.492651640000000, 0.047412320000000, 0.820395560000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.346435650000000, 0.306118040000000, 0.044259470000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.007348360000000, 0.952587680000000, 0.820395560000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.846435650000000, 0.306118040000000, 0.955740530000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.346435650000000, 0.193881960000000, 0.455740530000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.846435650000000, 0.193881960000000, 0.544259470000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.153564350000000, 0.806118040000000, 0.455740530000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.492651640000000, 0.452587680000000, 0.679604440000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.653564350000000, 0.806118040000000, 0.544259470000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.992651640000000, 0.047412320000000, 0.179604440000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.153564350000000, 0.693881960000000, 0.044259470000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.507348360000000, 0.547412320000000, 0.320395560000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.653564350000000, 0.693881960000000, 0.955740530000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.507348360000000, 0.952587680000000, 0.179604440000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.127788670334950, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098658507421309, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097199354373117 ] # c*unit_cell: lattice: - [ 7.825419870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.135973330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.288134180000000 ] # c points: - symbol: In # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.320439730000000 ] mass: 114.818000 reduced_to: 1 - 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symbol: Br # 20 coordinates: [ 0.992651640000000, 0.047412320000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.153564350000000, 0.693881960000000, 0.044259470000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.507348360000000, 0.547412320000000, 0.320395560000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.653564350000000, 0.693881960000000, 0.955740530000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.507348360000000, 0.952587680000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 15.650839740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.271946660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.288134180000000 ] # c points: - symbol: In # 1 coordinates: [ 0.125000000000000, 0.000000000000000, 0.320439730000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.625000000000000, 0.000000000000000, 0.320439730000000 ] mass: 114.818000 reduced_to: 1 - 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symbol: Br # 57 coordinates: [ 0.173217825000000, 0.096940980000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.673217825000000, 0.096940980000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.173217825000000, 0.596940980000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.673217825000000, 0.596940980000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.423217825000000, 0.096940980000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.923217825000000, 0.096940980000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.423217825000000, 0.596940980000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.923217825000000, 0.596940980000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.076782175000000, 0.403059020000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.576782175000000, 0.403059020000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.076782175000000, 0.903059020000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.576782175000000, 0.903059020000000, 0.455740530000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.246325820000000, 0.226293840000000, 0.679604440000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.746325820000000, 0.226293840000000, 0.679604440000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.246325820000000, 0.726293840000000, 0.679604440000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.746325820000000, 0.726293840000000, 0.679604440000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.326782175000000, 0.403059020000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.826782175000000, 0.403059020000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.326782175000000, 0.903059020000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.826782175000000, 0.903059020000000, 0.544259470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.496325820000000, 0.023706160000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.996325820000000, 0.023706160000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.496325820000000, 0.523706160000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.996325820000000, 0.523706160000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.076782175000000, 0.346940980000000, 0.044259470000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.576782175000000, 0.346940980000000, 0.044259470000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.076782175000000, 0.846940980000000, 0.044259470000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.576782175000000, 0.846940980000000, 0.044259470000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.253674180000000, 0.273706160000000, 0.320395560000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.753674180000000, 0.273706160000000, 0.320395560000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.253674180000000, 0.773706160000000, 0.320395560000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.753674180000000, 0.773706160000000, 0.320395560000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.326782175000000, 0.346940980000000, 0.955740530000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.826782175000000, 0.346940980000000, 0.955740530000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.326782175000000, 0.846940980000000, 0.955740530000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.826782175000000, 0.846940980000000, 0.955740530000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.253674180000000, 0.476293840000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.753674180000000, 0.476293840000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.253674180000000, 0.976293840000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.753674180000000, 0.976293840000000, 0.179604440000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (In) - [ 3.200738190000000, 0.307798690000000, 0.000000000000000 ] - [ 0.241366410000000, 2.633935100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.320268520000000 ]- # 2 (In) - [ 2.409585060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.088815330000000, 0.205053610000000 ] - [ 0.000000000000000, 0.348025770000000, 1.913950410000000 ]- # 3 (In) - [ 3.200738190000000, 0.307798690000000, 0.000000000000000 ] - [ 0.241366410000000, 2.633935100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.320268520000000 ]- # 4 (In) - [ 2.409585060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.088815330000000, 0.205053610000000 ] - [ 0.000000000000000, 0.348025770000000, 1.913950410000000 ]- # 5 (In) - [ 2.409585060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.088815330000000, -0.205053610000000 ] - [ 0.000000000000000, -0.348025770000000, 1.913950410000000 ]- # 6 (In) - [ 3.200738190000000, -0.307798690000000, 0.000000000000000 ] - [ -0.241366410000000, 2.633935100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.320268520000000 ]- # 7 (In) - [ 2.409585060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.088815330000000, -0.205053610000000 ] - [ 0.000000000000000, -0.348025770000000, 1.913950410000000 ]- # 8 (In) - [ 3.200738190000000, -0.307798690000000, 0.000000000000000 ] - [ -0.241366410000000, 2.633935100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.320268520000000 ]- # 9 (Br) - 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