# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7bda2947-570e-4b79-a7c6-d0cede375cc3/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 [First-principles lattice thermal conductivity calculation for Ba2GeAs2 / P2_1/c (14) / materials id 8195](https://mdr.nims.go.jp/datasets/fd8b3458-a984-436b-a03c-e1902bad7d65) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.695080072681513, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ba # 20 coordinates: [ 0.998301866977812, 0.359335183331503, 0.743924634537085 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.115007566536602, 0.000000000000000, 0.032874042122126 ] # a* - [ 0.000000000000000, 0.103902859687029, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.136457251281711 ] # c*unit_cell: lattice: - [ 8.695080072681513, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.624374180000000, 0.000000000000000 ] # b - [ -2.094739750945762, 0.000000000000000, 7.328302384865855 ] # c points: - symbol: Ge # 1 coordinates: [ 0.359522534990352, 0.535128310904368, 0.976756645396124 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.359522534990352, 0.964871689095632, 0.476756645396125 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.640477465009648, 0.464871689095632, 0.023243354603876 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.640477465009648, 0.035128310904368, 0.523243354603876 ] mass: 72.640000 reduced_to: 4 - 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symbol: Ba # 14 coordinates: [ 0.519516174350361, 0.837901934023860, 0.897560288811877 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.519516174350361, 0.662098065976140, 0.397560288811877 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.480483825649639, 0.162098065976139, 0.102439711188123 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.998301866977812, 0.140664816668497, 0.243924634537085 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.001698133022188, 0.640664816668497, 0.256075365462915 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.001698133022188, 0.859335183331503, 0.756075365462915 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.998301866977812, 0.359335183331503, 0.743924634537085 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 17.390160145363026, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.624374180000000, 0.000000000000000 ] # b - 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symbol: As # 45 coordinates: [ 0.117705568781035, 0.100247641664029, 0.332901240423404 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.617705568781035, 0.100247641664029, 0.332901240423404 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.117705568781035, 0.100247641664029, 0.832901240423404 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.617705568781035, 0.100247641664029, 0.832901240423404 ] mass: 74.921600 reduced_to: 45 - symbol: Ba # 49 coordinates: [ 0.240241912824819, 0.337901934023860, 0.301219855594062 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.740241912824819, 0.337901934023860, 0.301219855594062 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.240241912824819, 0.337901934023860, 0.801219855594062 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.740241912824819, 0.337901934023860, 0.801219855594062 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 53 coordinates: [ 0.259758087175181, 0.837901934023860, 0.448780144405938 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.759758087175181, 0.837901934023860, 0.448780144405938 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 55 coordinates: [ 0.259758087175181, 0.837901934023860, 0.948780144405938 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 56 coordinates: [ 0.759758087175181, 0.837901934023860, 0.948780144405938 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 57 coordinates: [ 0.259758087175181, 0.662098065976140, 0.198780144405938 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.759758087175181, 0.662098065976140, 0.198780144405938 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.259758087175181, 0.662098065976140, 0.698780144405938 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.759758087175181, 0.662098065976140, 0.698780144405938 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.240241912824819, 0.162098065976139, 0.051219855594062 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.740241912824819, 0.162098065976139, 0.051219855594062 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.240241912824819, 0.162098065976139, 0.551219855594062 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.740241912824819, 0.162098065976139, 0.551219855594062 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.499150933488906, 0.140664816668497, 0.121962317268542 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.999150933488906, 0.140664816668497, 0.121962317268542 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.499150933488906, 0.140664816668497, 0.621962317268542 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.999150933488906, 0.140664816668497, 0.621962317268542 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.000849066511094, 0.640664816668497, 0.128037682731457 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.500849066511094, 0.640664816668497, 0.128037682731457 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.000849066511094, 0.640664816668497, 0.628037682731458 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.500849066511094, 0.640664816668497, 0.628037682731458 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.000849066511094, 0.859335183331503, 0.378037682731457 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.500849066511094, 0.859335183331503, 0.378037682731457 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.000849066511094, 0.859335183331503, 0.878037682731458 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.500849066511094, 0.859335183331503, 0.878037682731458 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.499150933488906, 0.359335183331503, 0.371962317268543 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.999150933488906, 0.359335183331503, 0.371962317268543 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.499150933488906, 0.359335183331503, 0.871962317268542 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.999150933488906, 0.359335183331503, 0.871962317268542 ] mass: 137.327000 reduced_to: 77nac: born_effective_charge: - # 1 (Ge) - [ 1.015184810000000, 0.531648630000000, -0.182871020000000 ] - [ -0.121286720000000, 0.321015540000000, -1.112134810000000 ] - [ -0.243667230000000, -1.085517600000000, 1.761786248000000 ] - # 2 (Ge) - [ 1.015184810000000, -0.531648630000000, -0.182871020000000 ] - [ 0.121286720000000, 0.321015540000000, 1.112134810000000 ] - [ -0.243667230000000, 1.085517600000000, 1.761786248000000 ] - # 3 (Ge) - [ 1.015184810000000, 0.531648630000000, -0.182871020000000 ] - [ -0.121286720000000, 0.321015540000000, -1.112134810000000 ] - [ -0.243667230000000, -1.085517600000000, 1.761786248000000 ] - # 4 (Ge) - [ 1.015184810000000, -0.531648630000000, -0.182871020000000 ] - [ 0.121286720000000, 0.321015540000000, 1.112134810000000 ] - [ -0.243667230000000, 1.085517600000000, 1.761786248000000 ] - # 5 (As) - [ -2.685792420000000, 0.093256230000000, -0.722480060000000 ] - [ 0.168967640000000, -2.688358380000000, 0.805668640000000 ] - [ -0.474673940000000, 0.319821170000000, -3.627373392000000 ] - # 6 (As) - [ -3.367894840000000, -0.802263580000000, 0.406968940000000 ] - [ -0.379528370000000, -2.871793370000000, 0.169622200000000 ] - [ 0.148800530000000, 0.184436350000000, -2.937672652000000 ] - # 7 (As) - [ -3.367894840000000, -0.802263580000000, 0.406968940000000 ] - [ -0.379528370000000, -2.871793370000000, 0.169622200000000 ] - [ 0.148800530000000, 0.184436350000000, -2.937672652000000 ] - # 8 (As) - [ -3.367894840000000, 0.802263580000000, 0.406968940000000 ] - [ 0.379528370000000, -2.871793370000000, -0.169622200000000 ] - [ 0.148800530000000, -0.184436350000000, -2.937672652000000 ] - # 9 (As) - [ -2.685792420000000, -0.093256230000000, -0.722480060000000 ] - [ -0.168967640000000, -2.688358380000000, -0.805668640000000 ] - [ -0.474673940000000, -0.319821170000000, -3.627373392000000 ] - # 10 (As) - [ -2.685792420000000, 0.093256230000000, -0.722480060000000 ] - [ 0.168967640000000, -2.688358380000000, 0.805668640000000 ] - [ -0.474673940000000, 0.319821170000000, -3.627373392000000 ] - # 11 (As) - [ -2.685792420000000, -0.093256230000000, -0.722480060000000 ] - [ -0.168967640000000, -2.688358380000000, -0.805668640000000 ] - [ -0.474673940000000, -0.319821170000000, -3.627373392000000 ] - # 12 (As) - [ -3.367894840000000, 0.802263580000000, 0.406968940000000 ] - [ 0.379528370000000, -2.871793370000000, -0.169622200000000 ] - [ 0.148800530000000, -0.184436350000000, -2.937672652000000 ] - # 13 (Ba) - [ 0.710087600000000, 0.011959530000000, -0.289438000000000 ] - [ 0.146494660000000, 2.521529230000000, -0.403287440000000 ] - [ -0.002396590000000, 0.120721500000000, 1.768107748000000 ] - # 14 (Ba) - [ 0.710087600000000, -0.011959530000000, -0.289438000000000 ] - [ -0.146494660000000, 2.521529230000000, 0.403287440000000 ] - [ -0.002396590000000, -0.120721500000000, 1.768107748000000 ] - # 15 (Ba) - [ 0.710087600000000, 0.011959530000000, -0.289438000000000 ] - [ 0.146494660000000, 2.521529230000000, -0.403287440000000 ] - [ -0.002396590000000, 0.120721500000000, 1.768107748000000 ] - # 16 (Ba) - [ 0.710087600000000, -0.011959530000000, -0.289438000000000 ] - [ -0.146494660000000, 2.521529230000000, 0.403287440000000 ] - [ -0.002396590000000, -0.120721500000000, 1.768107748000000 ] - # 17 (Ba) - [ 4.328414850000000, 0.397412900000000, 0.787820140000000 ] - [ 0.083713330000000, 2.717606980000000, -0.142142350000000 ] - [ 0.571937230000000, -0.752891510000000, 3.035152048000000 ] - # 18 (Ba) - [ 4.328414850000000, -0.397412900000000, 0.787820140000000 ] - [ -0.083713330000000, 2.717606980000000, 0.142142350000000 ] - [ 0.571937230000000, 0.752891510000000, 3.035152048000000 ] - # 19 (Ba) - [ 4.328414850000000, 0.397412900000000, 0.787820140000000 ] - [ 0.083713330000000, 2.717606980000000, -0.142142350000000 ] - [ 0.571937230000000, -0.752891510000000, 3.035152048000000 ] - # 20 (Ba) - [ 4.328414850000000, -0.397412900000000, 0.787820140000000 ] - [ -0.083713330000000, 2.717606980000000, 0.142142350000000 ] - [ 0.571937230000000, 0.752891510000000, 3.035152048000000 ] dielectric_constant: - 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atom: 79 pair_distance: 4.35341053 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0027483503548183, 0.0000000000000000, 0.0096149139531860 ] - [ 0.0027483503548183, 0.0000000000000000, -0.0096149139531860 ] displacement_ids: [ 14419, 14420, 14421, 14422, 14423, 14424 ] - atom: 80 pair_distance: 8.73742931 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0027483503548183, 0.0000000000000000, 0.0096149139531860 ] - [ 0.0027483503548183, 0.0000000000000000, -0.0096149139531860 ] displacement_ids: [ 14425, 14426, 14427, 14428, 14429, 14430 ]displacement_pair_info: number_of_singles: 30 number_of_pairs: 14400 duplicated_supercell_ids: # 0 means perfect supercell - 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