# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43913ba0-c197-402f-b16f-d91c8cf1b25a/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 Ba2In2Se5 / Pbca (61) / materials id 573635](https://mdr.nims.go.jp/datasets/40c4a1be-6e8a-4ec4-99c6-82b03b515076) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.247193990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.587784570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.119720510000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.249581210000000, 0.311344730000000, 0.745984290000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.495660790000000, 0.808243080000000, 0.030059730000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.750418790000000, 0.688655270000000, 0.254015710000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.495660790000000, 0.691756920000000, 0.530059730000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.995660790000000, 0.808243080000000, 0.469940270000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.004339210000000, 0.308243080000000, 0.030059730000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.250418790000000, 0.688655270000000, 0.245984290000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.249581210000000, 0.188655270000000, 0.245984290000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.749581210000000, 0.188655270000000, 0.254015710000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.749581210000000, 0.311344730000000, 0.754015710000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.504339210000000, 0.191756920000000, 0.969940270000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.004339210000000, 0.191756920000000, 0.530059730000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.995660790000000, 0.691756920000000, 0.969940270000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.750418790000000, 0.811344730000000, 0.754015710000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.250418790000000, 0.811344730000000, 0.745984290000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.504339210000000, 0.308243080000000, 0.469940270000000 ] mass: 137.327000 - symbol: In # 17 coordinates: [ 0.560762290000000, 0.552927210000000, 0.806470740000000 ] mass: 114.818000 - symbol: In # 18 coordinates: [ 0.439237710000000, 0.447072790000000, 0.193529260000000 ] mass: 114.818000 - symbol: In # 19 coordinates: [ 0.228009550000000, 0.029377790000000, 0.964826150000000 ] mass: 114.818000 - 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symbol: Se # 40 coordinates: [ 0.068160620000000, 0.925977800000000, 0.892981230000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.497165410000000, 0.230239720000000, 0.717172410000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.997165410000000, 0.230239720000000, 0.782827590000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.088895660000000, 0.025102740000000, 0.376261840000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.411104340000000, 0.974897260000000, 0.876261840000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.931839380000000, 0.425977800000000, 0.607018770000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.088895660000000, 0.474897260000000, 0.876261840000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.568160620000000, 0.574022200000000, 0.107018770000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.732061960000000, 0.456731340000000, 0.354172920000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.232061960000000, 0.456731340000000, 0.145827080000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.431839380000000, 0.425977800000000, 0.892981230000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.232061960000000, 0.043268660000000, 0.645827080000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.758361970000000, 0.715304760000000, 0.511420950000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.741638030000000, 0.215304760000000, 0.511420950000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.767938040000000, 0.543268660000000, 0.854172920000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.258361970000000, 0.784695240000000, 0.488579050000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.267938040000000, 0.543268660000000, 0.645827080000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.002834590000000, 0.730239720000000, 0.717172410000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.267938040000000, 0.956731340000000, 0.145827080000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.911104340000000, 0.525102740000000, 0.123738160000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.502834590000000, 0.730239720000000, 0.782827590000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.431839380000000, 0.074022200000000, 0.392981230000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.588895660000000, 0.025102740000000, 0.123738160000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.758361970000000, 0.784695240000000, 0.011420950000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.767938040000000, 0.956731340000000, 0.354172920000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.241638030000000, 0.284695240000000, 0.488579050000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.588895660000000, 0.474897260000000, 0.623738160000000 ] mass: 78.960000 - symbol: Se # 67 coordinates: [ 0.997165410000000, 0.269760280000000, 0.282827590000000 ] mass: 78.960000 - symbol: Se # 68 coordinates: [ 0.002834590000000, 0.769760280000000, 0.217172410000000 ] mass: 78.960000 - symbol: Se # 69 coordinates: [ 0.741638030000000, 0.284695240000000, 0.011420950000000 ] mass: 78.960000 - symbol: Se # 70 coordinates: [ 0.568160620000000, 0.925977800000000, 0.607018770000000 ] mass: 78.960000 - symbol: Se # 71 coordinates: [ 0.911104340000000, 0.974897260000000, 0.623738160000000 ] mass: 78.960000 - symbol: Se # 72 coordinates: [ 0.258361970000000, 0.715304760000000, 0.988579050000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.081651356287531, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.073595514769042, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076221135902841 ] # c*unit_cell: lattice: - [ 12.247193990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.587784570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.119720510000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.249581210000000, 0.311344730000000, 0.745984290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.495660790000000, 0.808243080000000, 0.030059730000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.750418790000000, 0.688655270000000, 0.254015710000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.495660790000000, 0.691756920000000, 0.530059730000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.995660790000000, 0.808243080000000, 0.469940270000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.004339210000000, 0.308243080000000, 0.030059730000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.250418790000000, 0.688655270000000, 0.245984290000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.249581210000000, 0.188655270000000, 0.245984290000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.749581210000000, 0.188655270000000, 0.254015710000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.749581210000000, 0.311344730000000, 0.754015710000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.504339210000000, 0.191756920000000, 0.969940270000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.004339210000000, 0.191756920000000, 0.530059730000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.995660790000000, 0.691756920000000, 0.969940270000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.750418790000000, 0.811344730000000, 0.754015710000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.250418790000000, 0.811344730000000, 0.745984290000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.504339210000000, 0.308243080000000, 0.469940270000000 ] mass: 137.327000 reduced_to: 16 - symbol: In # 17 coordinates: [ 0.560762290000000, 0.552927210000000, 0.806470740000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.439237710000000, 0.447072790000000, 0.193529260000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.228009550000000, 0.029377790000000, 0.964826150000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.228009550000000, 0.470622210000000, 0.464826150000000 ] mass: 114.818000 reduced_to: 20 - 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symbol: In # 30 coordinates: [ 0.939237710000000, 0.447072790000000, 0.306470740000000 ] mass: 114.818000 reduced_to: 30 - symbol: In # 31 coordinates: [ 0.728009550000000, 0.470622210000000, 0.035173850000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.271990450000000, 0.529377790000000, 0.964826150000000 ] mass: 114.818000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.497165410000000, 0.269760280000000, 0.217172410000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.068160620000000, 0.574022200000000, 0.392981230000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.411104340000000, 0.525102740000000, 0.376261840000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.931839380000000, 0.074022200000000, 0.107018770000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.502834590000000, 0.769760280000000, 0.282827590000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.241638030000000, 0.215304760000000, 0.988579050000000 ] mass: 78.960000 reduced_to: 38 - 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symbol: Se # 57 coordinates: [ 0.002834590000000, 0.730239720000000, 0.717172410000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.267938040000000, 0.956731340000000, 0.145827080000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.911104340000000, 0.525102740000000, 0.123738160000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.502834590000000, 0.730239720000000, 0.782827590000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.431839380000000, 0.074022200000000, 0.392981230000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.588895660000000, 0.025102740000000, 0.123738160000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.758361970000000, 0.784695240000000, 0.011420950000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.767938040000000, 0.956731340000000, 0.354172920000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.241638030000000, 0.284695240000000, 0.488579050000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.588895660000000, 0.474897260000000, 0.623738160000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.997165410000000, 0.269760280000000, 0.282827590000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.002834590000000, 0.769760280000000, 0.217172410000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.741638030000000, 0.284695240000000, 0.011420950000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.568160620000000, 0.925977800000000, 0.607018770000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.911104340000000, 0.974897260000000, 0.623738160000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.258361970000000, 0.715304760000000, 0.988579050000000 ] mass: 78.960000 reduced_to: 72supercell: lattice: - [ 24.494387979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.587784570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.119720510000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.124790605000000, 0.311344730000000, 0.745984290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.624790605000000, 0.311344730000000, 0.745984290000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.247830395000000, 0.808243080000000, 0.030059730000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.747830395000000, 0.808243080000000, 0.030059730000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.375209395000000, 0.688655270000000, 0.254015710000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.875209395000000, 0.688655270000000, 0.254015710000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.247830395000000, 0.691756920000000, 0.530059730000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.747830395000000, 0.691756920000000, 0.530059730000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.497830395000000, 0.808243080000000, 0.469940270000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.997830395000000, 0.808243080000000, 0.469940270000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.002169605000000, 0.308243080000000, 0.030059730000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.502169605000000, 0.308243080000000, 0.030059730000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.125209395000000, 0.688655270000000, 0.245984290000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.625209395000000, 0.688655270000000, 0.245984290000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.124790605000000, 0.188655270000000, 0.245984290000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.624790605000000, 0.188655270000000, 0.245984290000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.374790605000000, 0.188655270000000, 0.254015710000000 ] mass: 137.327000 reduced_to: 17 - 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