# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e06fcc64-a5c2-42ee-8510-d5f1e96295a2/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 Ba(GeP)2 / P4_2mc (105) / materials id 27809](https://mdr.nims.go.jp/datasets/17adb74d-7be8-4031-afca-7a42db3d0b8c) ## 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: "P4_2mc" number: 105 Hall_symbol: "P 4c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.601012450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.601012450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.465580040000001 ] # c points: - symbol: P # 1 coordinates: [ 0.247475210000000, 0.231535650000000, 0.757053620000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.752524790000000, 0.768464350000000, 0.757053620000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.231535650000000, 0.752524790000000, 0.257053620000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.768464350000000, 0.247475210000000, 0.257053620000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.752524790000000, 0.231535650000000, 0.757053620000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.231535650000000, 0.247475210000000, 0.257053620000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.768464350000000, 0.752524790000000, 0.257053620000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.247475210000000, 0.768464350000000, 0.757053620000000 ] mass: 30.973762 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.166491300000000, 0.614661600000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.833508700000000, 0.500000000000000, 0.114661600000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.166491300000000, 0.500000000000000, 0.114661600000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.500000000000000, 0.833508700000000, 0.614661600000000 ] mass: 72.640000 - symbol: Ge # 13 coordinates: [ 0.500000000000000, 0.331496980000000, 0.364545180000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.331496980000000, 0.500000000000000, 0.864545180000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.668503020000000, 0.500000000000000, 0.864545180000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.500000000000000, 0.668503020000000, 0.364545180000000 ] mass: 72.640000 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.526823000000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.026823000000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498948940000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998948940000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.131561421136733, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131561421136733, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118125396638504 ] # c*unit_cell: lattice: - [ 7.601012450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.601012450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.465580040000001 ] # c points: - symbol: P # 1 coordinates: [ 0.247475210000000, 0.231535650000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.752524790000000, 0.768464350000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.231535650000000, 0.752524790000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.768464350000000, 0.247475210000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.752524790000000, 0.231535650000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.231535650000000, 0.247475210000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.768464350000000, 0.752524790000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.247475210000000, 0.768464350000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.166491300000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.833508700000000, 0.500000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.166491300000000, 0.500000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.500000000000000, 0.833508700000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.500000000000000, 0.331496980000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.331496980000000, 0.500000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.668503020000000, 0.500000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.500000000000000, 0.668503020000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.526823000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.026823000000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498948940000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998948940000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 15.202024900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.202024900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.465580040000001 ] # c points: - symbol: P # 1 coordinates: [ 0.123737605000000, 0.115767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.623737605000000, 0.115767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.123737605000000, 0.615767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.623737605000000, 0.615767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.376262395000000, 0.384232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.876262395000000, 0.384232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.376262395000000, 0.884232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.876262395000000, 0.884232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.115767825000000, 0.376262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.615767825000000, 0.376262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.115767825000000, 0.876262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.615767825000000, 0.876262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.384232175000000, 0.123737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.884232175000000, 0.123737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.384232175000000, 0.623737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.884232175000000, 0.623737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.376262395000000, 0.115767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.876262395000000, 0.115767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.376262395000000, 0.615767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.876262395000000, 0.615767825000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.115767825000000, 0.123737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.615767825000000, 0.123737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.115767825000000, 0.623737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.615767825000000, 0.623737605000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.384232175000000, 0.376262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.884232175000000, 0.376262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.384232175000000, 0.876262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.884232175000000, 0.876262395000000, 0.257053620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.123737605000000, 0.384232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.623737605000000, 0.384232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.123737605000000, 0.884232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.623737605000000, 0.884232175000000, 0.757053620000000 ] mass: 30.973762 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.250000000000000, 0.083245650000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.750000000000000, 0.083245650000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.250000000000000, 0.583245650000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.750000000000000, 0.583245650000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.416754350000000, 0.250000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.916754350000000, 0.250000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.416754350000000, 0.750000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.916754350000000, 0.750000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.083245650000000, 0.250000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.583245650000000, 0.250000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.083245650000000, 0.750000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 44 coordinates: [ 0.583245650000000, 0.750000000000000, 0.114661600000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 45 coordinates: [ 0.250000000000000, 0.416754350000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.750000000000000, 0.416754350000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.250000000000000, 0.916754350000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 48 coordinates: [ 0.750000000000000, 0.916754350000000, 0.614661600000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 49 coordinates: [ 0.250000000000000, 0.165748490000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.750000000000000, 0.165748490000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.250000000000000, 0.665748490000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.750000000000000, 0.665748490000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.165748490000000, 0.250000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.665748490000000, 0.250000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 55 coordinates: [ 0.165748490000000, 0.750000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 56 coordinates: [ 0.665748490000000, 0.750000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 57 coordinates: [ 0.334251510000000, 0.250000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.834251510000000, 0.250000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.334251510000000, 0.750000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.834251510000000, 0.750000000000000, 0.864545180000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.250000000000000, 0.334251510000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 62 coordinates: [ 0.750000000000000, 0.334251510000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 63 coordinates: [ 0.250000000000000, 0.834251510000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 64 coordinates: [ 0.750000000000000, 0.834251510000000, 0.364545180000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.526823000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.526823000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.526823000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.526823000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.026823000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.026823000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.026823000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.026823000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498948940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.498948940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.498948940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.498948940000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998948940000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.998948940000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.998948940000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.998948940000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (P) - [ -2.808452620000000, -0.266822490000000, 0.397091970000000 ] - [ -0.720877660000000, -3.222259840000000, -0.537545730000000 ] - [ 0.326157880000000, -0.261678590000000, -2.761147170000000 ]- # 2 (P) - [ -2.808452620000000, -0.266822490000000, -0.397091970000000 ] - [ -0.720877660000000, -3.222259840000000, 0.537545730000000 ] - [ -0.326157880000000, 0.261678590000000, -2.761147170000000 ]- # 3 (P) - [ -3.222259840000000, 0.720877660000000, -0.537545730000000 ] - [ 0.266822490000000, -2.808452620000000, -0.397091970000000 ] - [ -0.261678590000000, -0.326157880000000, -2.761147170000000 ]- # 4 (P) - [ -3.222259840000000, 0.720877660000000, 0.537545730000000 ] - [ 0.266822490000000, -2.808452620000000, 0.397091970000000 ] - [ 0.261678590000000, 0.326157880000000, -2.761147170000000 ]- # 5 (P) - [ -2.808452620000000, 0.266822490000000, -0.397091970000000 ] - [ 0.720877660000000, -3.222259840000000, -0.537545730000000 ] - [ -0.326157880000000, -0.261678590000000, -2.761147170000000 ]- # 6 (P) - [ -3.222259840000000, -0.720877660000000, -0.537545730000000 ] - [ -0.266822490000000, -2.808452620000000, 0.397091970000000 ] - [ -0.261678590000000, 0.326157880000000, -2.761147170000000 ]- # 7 (P) - [ -3.222259840000000, -0.720877660000000, 0.537545730000000 ] - [ -0.266822490000000, -2.808452620000000, -0.397091970000000 ] - [ 0.261678590000000, -0.326157880000000, -2.761147170000000 ]- # 8 (P) - [ -2.808452620000000, 0.266822490000000, 0.397091970000000 ] - [ 0.720877660000000, -3.222259840000000, 0.537545730000000 ] - [ 0.326157880000000, 0.261678590000000, -2.761147170000000 ]- # 9 (Ge) - [ 0.969645060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.249288750000000, 0.198707310000000 ] - [ 0.000000000000000, -0.069540840000000, 1.249142130000000 ]- # 10 (Ge) - [ 1.249288750000000, 0.000000000000000, -0.198707310000000 ] - [ 0.000000000000000, 0.969645060000000, 0.000000000000000 ] - [ 0.069540840000000, 0.000000000000000, 1.249142130000000 ]- # 11 (Ge) - [ 1.249288750000000, 0.000000000000000, 0.198707310000000 ] - [ 0.000000000000000, 0.969645060000000, 0.000000000000000 ] - [ -0.069540840000000, 0.000000000000000, 1.249142130000000 ]- # 12 (Ge) - [ 0.969645060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.249288750000000, -0.198707310000000 ] - [ 0.000000000000000, 0.069540840000000, 1.249142130000000 ]- # 13 (Ge) - [ 2.472765970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.402041070000000, -0.736153020000000 ] - [ 0.000000000000000, 0.505209900000000, 1.028112380000000 ]- # 14 (Ge) - [ 0.402041070000000, 0.000000000000000, -0.736153020000000 ] - [ 0.000000000000000, 2.472765970000000, 0.000000000000000 ] - [ 0.505209900000000, 0.000000000000000, 1.028112380000000 ]- # 15 (Ge) - [ 0.402041070000000, 0.000000000000000, 0.736153020000000 ] - [ 0.000000000000000, 2.472765970000000, 0.000000000000000 ] - [ -0.505209900000000, 0.000000000000000, 1.028112380000000 ]- # 16 (Ge) - [ 2.472765970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.402041070000000, 0.736153020000000 ] - [ 0.000000000000000, -0.505209900000000, 1.028112380000000 ]- # 17 (Ba) - [ 3.799178220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.355701330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.501649200000000 ]- # 18 (Ba) - [ 2.355701330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.799178220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.501649200000000 ]- # 19 (Ba) - [ 3.802228040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.978260540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.988430480000000 ]- # 20 (Ba) - [ 3.978260540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.802228040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.988430480000000 ]dielectric_constant: - [ 15.237218130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 15.237218130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.374410740000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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