# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/621b620f-bc3b-4126-8761-e17023bf7567/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 Ba2SiS4 / Pnma (62) / materials id 5838](https://mdr.nims.go.jp/datasets/c9fa0f25-8782-41c4-ac37-40545fa04e9e) ## 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: - [ 8.869851649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.712580030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.055022610000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.731269740000000, 0.750000000000000, 0.576770790000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.231269740000000, 0.750000000000000, 0.923229210000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.768730260000000, 0.250000000000000, 0.076770790000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.268730260000000, 0.250000000000000, 0.423229210000000 ] mass: 28.085500 - symbol: S # 5 coordinates: [ 0.324898910000000, 0.491884980000000, 0.851486100000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.675101090000000, 0.991884980000000, 0.148513900000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.824898910000000, 0.008115020000000, 0.648513900000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.175101090000000, 0.508115020000000, 0.351486100000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.824898910000000, 0.491884980000000, 0.648513900000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.675101090000000, 0.508115020000000, 0.148513900000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.175101090000000, 0.991884980000000, 0.351486100000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.324898910000000, 0.008115020000000, 0.851486100000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.505887410000000, 0.250000000000000, 0.403237800000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.494112590000000, 0.750000000000000, 0.596762200000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.005887410000000, 0.250000000000000, 0.096762200000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.994112590000000, 0.750000000000000, 0.903237800000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.187323170000000, 0.250000000000000, 0.589366720000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.812676830000000, 0.750000000000000, 0.410633280000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.687323170000000, 0.250000000000000, 0.910633280000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.312676830000000, 0.750000000000000, 0.089366720000000 ] mass: 32.065000 - symbol: Ba # 21 coordinates: [ 0.981482600000000, 0.750000000000000, 0.169899560000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.018517400000000, 0.250000000000000, 0.830100440000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.481482600000000, 0.750000000000000, 0.330100440000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.518517400000000, 0.250000000000000, 0.669899560000000 ] mass: 137.327000 - symbol: Ba # 25 coordinates: [ 0.629703100000000, 0.750000000000000, 0.916471200000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.370296900000000, 0.250000000000000, 0.083528800000000 ] mass: 137.327000 - symbol: Ba # 27 coordinates: [ 0.129703100000000, 0.750000000000000, 0.583528800000000 ] mass: 137.327000 - symbol: Ba # 28 coordinates: [ 0.870296900000000, 0.250000000000000, 0.416471200000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.112741457180967, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148974015286340, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082952975896575 ] # c*unit_cell: lattice: - [ 8.869851649999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.712580030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.055022610000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.731269740000000, 0.750000000000000, 0.576770790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.231269740000000, 0.750000000000000, 0.923229210000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.768730260000000, 0.250000000000000, 0.076770790000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.268730260000000, 0.250000000000000, 0.423229210000000 ] mass: 28.085500 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.324898910000000, 0.491884980000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.675101090000000, 0.991884980000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.824898910000000, 0.008115020000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.175101090000000, 0.508115020000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.824898910000000, 0.491884980000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.675101090000000, 0.508115020000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.175101090000000, 0.991884980000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.324898910000000, 0.008115020000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.505887410000000, 0.250000000000000, 0.403237800000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.494112590000000, 0.750000000000000, 0.596762200000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.005887410000000, 0.250000000000000, 0.096762200000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.994112590000000, 0.750000000000000, 0.903237800000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.187323170000000, 0.250000000000000, 0.589366720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.812676830000000, 0.750000000000000, 0.410633280000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.687323170000000, 0.250000000000000, 0.910633280000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.312676830000000, 0.750000000000000, 0.089366720000000 ] mass: 32.065000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.981482600000000, 0.750000000000000, 0.169899560000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.018517400000000, 0.250000000000000, 0.830100440000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.481482600000000, 0.750000000000000, 0.330100440000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.518517400000000, 0.250000000000000, 0.669899560000000 ] mass: 137.327000 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.629703100000000, 0.750000000000000, 0.916471200000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.370296900000000, 0.250000000000000, 0.083528800000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.129703100000000, 0.750000000000000, 0.583528800000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.870296900000000, 0.250000000000000, 0.416471200000000 ] mass: 137.327000 reduced_to: 28supercell: lattice: - [ 17.739703299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.425160060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.055022610000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.365634870000000, 0.375000000000000, 0.576770790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.865634870000000, 0.375000000000000, 0.576770790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.365634870000000, 0.875000000000000, 0.576770790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.865634870000000, 0.875000000000000, 0.576770790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.115634870000000, 0.375000000000000, 0.923229210000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.615634870000000, 0.375000000000000, 0.923229210000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.115634870000000, 0.875000000000000, 0.923229210000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.615634870000000, 0.875000000000000, 0.923229210000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.384365130000000, 0.125000000000000, 0.076770790000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.884365130000000, 0.125000000000000, 0.076770790000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.384365130000000, 0.625000000000000, 0.076770790000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.884365130000000, 0.625000000000000, 0.076770790000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.134365130000000, 0.125000000000000, 0.423229210000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.634365130000000, 0.125000000000000, 0.423229210000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.134365130000000, 0.625000000000000, 0.423229210000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.634365130000000, 0.625000000000000, 0.423229210000000 ] mass: 28.085500 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.162449455000000, 0.245942490000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.662449455000000, 0.245942490000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.162449455000000, 0.745942490000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.662449455000000, 0.745942490000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.337550545000000, 0.495942490000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.837550545000000, 0.495942490000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.337550545000000, 0.995942490000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.837550545000000, 0.995942490000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.412449455000000, 0.004057510000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.912449455000000, 0.004057510000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.412449455000000, 0.504057510000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.912449455000000, 0.504057510000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.087550545000000, 0.254057510000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.587550545000000, 0.254057510000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.087550545000000, 0.754057510000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.587550545000000, 0.754057510000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.412449455000000, 0.245942490000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.912449455000000, 0.245942490000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.412449455000000, 0.745942490000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.912449455000000, 0.745942490000000, 0.648513900000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.337550545000000, 0.254057510000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.837550545000000, 0.254057510000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.337550545000000, 0.754057510000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.837550545000000, 0.754057510000000, 0.148513900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.087550545000000, 0.495942490000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.587550545000000, 0.495942490000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.087550545000000, 0.995942490000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.587550545000000, 0.995942490000000, 0.351486100000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.162449455000000, 0.004057510000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.662449455000000, 0.004057510000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.162449455000000, 0.504057510000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.662449455000000, 0.504057510000000, 0.851486100000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.252943705000000, 0.125000000000000, 0.403237800000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.752943705000000, 0.125000000000000, 0.403237800000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.252943705000000, 0.625000000000000, 0.403237800000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.752943705000000, 0.625000000000000, 0.403237800000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.247056295000000, 0.375000000000000, 0.596762200000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.747056295000000, 0.375000000000000, 0.596762200000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.247056295000000, 0.875000000000000, 0.596762200000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.747056295000000, 0.875000000000000, 0.596762200000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.002943705000000, 0.125000000000000, 0.096762200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.502943705000000, 0.125000000000000, 0.096762200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.002943705000000, 0.625000000000000, 0.096762200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.502943705000000, 0.625000000000000, 0.096762200000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.497056295000000, 0.375000000000000, 0.903237800000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.997056295000000, 0.375000000000000, 0.903237800000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.497056295000000, 0.875000000000000, 0.903237800000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.997056295000000, 0.875000000000000, 0.903237800000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.093661585000000, 0.125000000000000, 0.589366720000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.593661585000000, 0.125000000000000, 0.589366720000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.093661585000000, 0.625000000000000, 0.589366720000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.593661585000000, 0.625000000000000, 0.589366720000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.406338415000000, 0.375000000000000, 0.410633280000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.906338415000000, 0.375000000000000, 0.410633280000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.406338415000000, 0.875000000000000, 0.410633280000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.906338415000000, 0.875000000000000, 0.410633280000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.343661585000000, 0.125000000000000, 0.910633280000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.843661585000000, 0.125000000000000, 0.910633280000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.343661585000000, 0.625000000000000, 0.910633280000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.843661585000000, 0.625000000000000, 0.910633280000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.156338415000000, 0.375000000000000, 0.089366720000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.656338415000000, 0.375000000000000, 0.089366720000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.156338415000000, 0.875000000000000, 0.089366720000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.656338415000000, 0.875000000000000, 0.089366720000000 ] mass: 32.065000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.490741300000000, 0.375000000000000, 0.169899560000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.990741300000000, 0.375000000000000, 0.169899560000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.490741300000000, 0.875000000000000, 0.169899560000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.990741300000000, 0.875000000000000, 0.169899560000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.009258700000000, 0.125000000000000, 0.830100440000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.509258700000000, 0.125000000000000, 0.830100440000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.009258700000000, 0.625000000000000, 0.830100440000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.509258700000000, 0.625000000000000, 0.830100440000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.240741300000000, 0.375000000000000, 0.330100440000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.740741300000000, 0.375000000000000, 0.330100440000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.240741300000000, 0.875000000000000, 0.330100440000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.740741300000000, 0.875000000000000, 0.330100440000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.259258700000000, 0.125000000000000, 0.669899560000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.759258700000000, 0.125000000000000, 0.669899560000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.259258700000000, 0.625000000000000, 0.669899560000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.759258700000000, 0.625000000000000, 0.669899560000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.314851550000000, 0.375000000000000, 0.916471200000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.814851550000000, 0.375000000000000, 0.916471200000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.314851550000000, 0.875000000000000, 0.916471200000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.814851550000000, 0.875000000000000, 0.916471200000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.185148450000000, 0.125000000000000, 0.083528800000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.685148450000000, 0.125000000000000, 0.083528800000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.185148450000000, 0.625000000000000, 0.083528800000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.685148450000000, 0.625000000000000, 0.083528800000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.064851550000000, 0.375000000000000, 0.583528800000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.564851550000000, 0.375000000000000, 0.583528800000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.064851550000000, 0.875000000000000, 0.583528800000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.564851550000000, 0.875000000000000, 0.583528800000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.435148450000000, 0.125000000000000, 0.416471200000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.935148450000000, 0.125000000000000, 0.416471200000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.435148450000000, 0.625000000000000, 0.416471200000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.935148450000000, 0.625000000000000, 0.416471200000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (Si) - [ 2.934067450000000, 0.000000000000000, -0.174838780000000 ] - [ 0.000000000000000, 2.992647120000000, 0.000000000000000 ] - [ -0.155512400000000, 0.000000000000000, 2.258009680000000 ]- # 2 (Si) - [ 2.934067450000000, 0.000000000000000, 0.174838780000000 ] - [ 0.000000000000000, 2.992647120000000, 0.000000000000000 ] - [ 0.155512400000000, 0.000000000000000, 2.258009680000000 ]- # 3 (Si) - [ 2.934067450000000, 0.000000000000000, 0.174838780000000 ] - [ 0.000000000000000, 2.992647120000000, 0.000000000000000 ] - [ 0.155512400000000, 0.000000000000000, 2.258009680000000 ]- # 4 (Si) - [ 2.934067450000000, 0.000000000000000, -0.174838780000000 ] - [ 0.000000000000000, 2.992647120000000, 0.000000000000000 ] - [ -0.155512400000000, 0.000000000000000, 2.258009680000000 ]- # 5 (S) - [ -1.976204920000000, 0.246531720000000, 0.164639540000000 ] - [ 0.367157160000000, -2.655729270000000, -0.537745190000000 ] - [ 0.077807650000000, -0.487568200000000, -1.734283220000000 ]- # 6 (S) - [ -1.976204920000000, -0.246531720000000, 0.164639540000000 ] - [ -0.367157160000000, -2.655729270000000, 0.537745190000000 ] - [ 0.077807650000000, 0.487568200000000, -1.734283220000000 ]- # 7 (S) - [ -1.976204920000000, -0.246531720000000, -0.164639540000000 ] - [ -0.367157160000000, -2.655729270000000, -0.537745190000000 ] - [ -0.077807650000000, -0.487568200000000, -1.734283220000000 ]- # 8 (S) - [ -1.976204920000000, 0.246531720000000, -0.164639540000000 ] - [ 0.367157160000000, -2.655729270000000, 0.537745190000000 ] - [ -0.077807650000000, 0.487568200000000, -1.734283220000000 ]- # 9 (S) - [ -1.976204920000000, 0.246531720000000, -0.164639540000000 ] - 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