# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c0a3e98-26b8-4a94-a2a6-548bda9f23db/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 BaGe2 / Pnma (62) / materials id 2139](https://mdr.nims.go.jp/datasets/42c60e3c-b1fa-46df-a051-df34ad222110) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.034478470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.725745810000000, 0.000000000000000 ] # b - 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symbol: Ba # 19 coordinates: [ 0.343097600000000, 0.250000000000000, 0.907006060000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.656902400000000, 0.750000000000000, 0.092993940000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.015560620000000, 0.250000000000000, 0.189113910000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.984439380000000, 0.750000000000000, 0.810886090000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.515560620000000, 0.250000000000000, 0.310886090000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.484439380000000, 0.750000000000000, 0.689113910000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 18.068956940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.451491620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.481540780000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.405681480000000, 0.469627210000000, 0.349283900000000 ] mass: 72.640000 reduced_to: 1 - 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symbol: Ge # 56 coordinates: [ 0.846109645000000, 0.625000000000000, 0.041598230000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 57 coordinates: [ 0.403890355000000, 0.375000000000000, 0.541598230000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.903890355000000, 0.375000000000000, 0.541598230000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.403890355000000, 0.875000000000000, 0.541598230000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.903890355000000, 0.875000000000000, 0.541598230000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.096109645000000, 0.125000000000000, 0.458401770000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 62 coordinates: [ 0.596109645000000, 0.125000000000000, 0.458401770000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 63 coordinates: [ 0.096109645000000, 0.625000000000000, 0.458401770000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 64 coordinates: [ 0.596109645000000, 0.625000000000000, 0.458401770000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.421548800000000, 0.125000000000000, 0.592993940000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.921548800000000, 0.125000000000000, 0.592993940000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.421548800000000, 0.625000000000000, 0.592993940000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.921548800000000, 0.625000000000000, 0.592993940000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.078451200000000, 0.375000000000000, 0.407006060000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.578451200000000, 0.375000000000000, 0.407006060000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.078451200000000, 0.875000000000000, 0.407006060000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.578451200000000, 0.875000000000000, 0.407006060000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.171548800000000, 0.125000000000000, 0.907006060000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.671548800000000, 0.125000000000000, 0.907006060000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.171548800000000, 0.625000000000000, 0.907006060000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.671548800000000, 0.625000000000000, 0.907006060000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.328451200000000, 0.375000000000000, 0.092993940000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.828451200000000, 0.375000000000000, 0.092993940000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.328451200000000, 0.875000000000000, 0.092993940000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.828451200000000, 0.875000000000000, 0.092993940000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.007780310000000, 0.125000000000000, 0.189113910000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.507780310000000, 0.125000000000000, 0.189113910000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.007780310000000, 0.625000000000000, 0.189113910000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.507780310000000, 0.625000000000000, 0.189113910000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.492219690000000, 0.375000000000000, 0.810886090000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.992219690000000, 0.375000000000000, 0.810886090000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.492219690000000, 0.875000000000000, 0.810886090000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.992219690000000, 0.875000000000000, 0.810886090000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.257780310000000, 0.125000000000000, 0.310886090000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.757780310000000, 0.125000000000000, 0.310886090000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.257780310000000, 0.625000000000000, 0.310886090000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.757780310000000, 0.625000000000000, 0.310886090000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.242219690000000, 0.375000000000000, 0.689113910000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.742219690000000, 0.375000000000000, 0.689113910000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.242219690000000, 0.875000000000000, 0.689113910000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.742219690000000, 0.875000000000000, 0.689113910000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (Ge) - [ -1.138112840000000, -0.443078630000000, -0.081400490000000 ] - [ 0.142777420000000, -1.211906220000000, 0.266901800000000 ] - [ 0.220660020000000, 0.286602860000000, -1.054739440000000 ]- # 2 (Ge) - [ -1.138112840000000, 0.443078630000000, -0.081400490000000 ] - [ -0.142777420000000, -1.211906220000000, -0.266901800000000 ] - [ 0.220660020000000, -0.286602860000000, -1.054739440000000 ]- # 3 (Ge) - [ -1.138112840000000, 0.443078630000000, 0.081400490000000 ] - [ -0.142777420000000, -1.211906220000000, 0.266901800000000 ] - [ -0.220660020000000, 0.286602860000000, -1.054739440000000 ]- # 4 (Ge) - [ -1.138112840000000, -0.443078630000000, 0.081400490000000 ] - [ 0.142777420000000, -1.211906220000000, -0.266901800000000 ] - [ -0.220660020000000, -0.286602860000000, -1.054739440000000 ]- # 5 (Ge) - [ -1.138112840000000, -0.443078630000000, -0.081400490000000 ] - [ 0.142777420000000, -1.211906220000000, 0.266901800000000 ] - [ 0.220660020000000, 0.286602860000000, -1.054739440000000 ]- # 6 (Ge) - [ -1.138112840000000, 0.443078630000000, -0.081400490000000 ] - [ -0.142777420000000, -1.211906220000000, -0.266901800000000 ] - [ 0.220660020000000, -0.286602860000000, -1.054739440000000 ]- # 7 (Ge) - [ -1.138112840000000, 0.443078630000000, 0.081400490000000 ] - [ -0.142777420000000, -1.211906220000000, 0.266901800000000 ] - [ -0.220660020000000, 0.286602860000000, -1.054739440000000 ]- # 8 (Ge) - 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[ -2.108672700000000, 0.000000000000000, 0.465263910000000 ] - [ 0.000000000000000, -1.332783360000000, 0.000000000000000 ] - [ 0.847864080000000, 0.000000000000000, -2.659653910000000 ]- # 14 (Ge) - [ -2.108672700000000, 0.000000000000000, 0.465263910000000 ] - [ 0.000000000000000, -1.332783360000000, 0.000000000000000 ] - [ 0.847864080000000, 0.000000000000000, -2.659653910000000 ]- # 15 (Ge) - [ -2.108672700000000, 0.000000000000000, -0.465263910000000 ] - [ 0.000000000000000, -1.332783360000000, 0.000000000000000 ] - [ -0.847864080000000, 0.000000000000000, -2.659653910000000 ]- # 16 (Ge) - [ -2.108672700000000, 0.000000000000000, -0.465263910000000 ] - [ 0.000000000000000, -1.332783360000000, 0.000000000000000 ] - [ -0.847864080000000, 0.000000000000000, -2.659653910000000 ]- # 17 (Ba) - [ 3.168486060000000, 0.000000000000000, -1.067879160000000 ] - [ 0.000000000000000, 2.035088310000000, 0.000000000000000 ] - [ 0.056237040000000, 0.000000000000000, 2.132664880000000 ]- # 18 (Ba) - 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