# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd339f5d-f584-42d3-b021-1215a6d5d1e5/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 BaSi2 / Pnma (62) / materials id 1477](https://mdr.nims.go.jp/datasets/1d992f58-ec3f-4a3e-903b-6c727518a404) ## 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: - [ 8.895510520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.645741370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.391670050000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.309505010000000, 0.930469890000000, 0.353386540000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.690494990000000, 0.430469890000000, 0.646613460000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.809505010000000, 0.569530110000000, 0.146613460000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.190494990000000, 0.069530110000000, 0.853386540000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.690494990000000, 0.069530110000000, 0.646613460000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.309505010000000, 0.569530110000000, 0.353386540000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.190494990000000, 0.430469890000000, 0.853386540000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.809505010000000, 0.930469890000000, 0.146613460000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.805153120000000, 0.750000000000000, 0.964371680000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.194846880000000, 0.250000000000000, 0.035628320000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.305153120000000, 0.750000000000000, 0.535628320000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.694846880000000, 0.250000000000000, 0.464371680000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.585076220000000, 0.750000000000000, 0.092480990000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.414923780000000, 0.250000000000000, 0.907519010000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.085076220000000, 0.750000000000000, 0.407519010000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.914923780000000, 0.250000000000000, 0.592480990000000 ] mass: 28.085500 - symbol: Ba # 17 coordinates: [ 0.340398150000000, 0.250000000000000, 0.594508020000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.659601850000000, 0.750000000000000, 0.405491980000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.840398150000000, 0.250000000000000, 0.905491980000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.159601850000000, 0.750000000000000, 0.094508020000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.515835260000000, 0.250000000000000, 0.189923060000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.484164740000000, 0.750000000000000, 0.810076940000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.015835260000000, 0.250000000000000, 0.310076940000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.984164740000000, 0.750000000000000, 0.689923060000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.112416257363945, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150472301632767, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087783441375218 ] # c*unit_cell: lattice: - [ 8.895510520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.645741370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.391670050000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.309505010000000, 0.930469890000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.690494990000000, 0.430469890000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.809505010000000, 0.569530110000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.190494990000000, 0.069530110000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.690494990000000, 0.069530110000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.309505010000000, 0.569530110000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.190494990000000, 0.430469890000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.809505010000000, 0.930469890000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.805153120000000, 0.750000000000000, 0.964371680000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.194846880000000, 0.250000000000000, 0.035628320000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.305153120000000, 0.750000000000000, 0.535628320000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.694846880000000, 0.250000000000000, 0.464371680000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.585076220000000, 0.750000000000000, 0.092480990000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.414923780000000, 0.250000000000000, 0.907519010000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.085076220000000, 0.750000000000000, 0.407519010000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.914923780000000, 0.250000000000000, 0.592480990000000 ] mass: 28.085500 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.340398150000000, 0.250000000000000, 0.594508020000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.659601850000000, 0.750000000000000, 0.405491980000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.840398150000000, 0.250000000000000, 0.905491980000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.159601850000000, 0.750000000000000, 0.094508020000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.515835260000000, 0.250000000000000, 0.189923060000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.484164740000000, 0.750000000000000, 0.810076940000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.015835260000000, 0.250000000000000, 0.310076940000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.984164740000000, 0.750000000000000, 0.689923060000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 17.791021040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.291482739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.391670050000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.154752505000000, 0.465234945000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.654752505000000, 0.465234945000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.154752505000000, 0.965234945000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.654752505000000, 0.965234945000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.345247495000000, 0.215234945000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.845247495000000, 0.215234945000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.345247495000000, 0.715234945000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.845247495000000, 0.715234945000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.404752505000000, 0.284765055000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.904752505000000, 0.284765055000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.404752505000000, 0.784765055000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.904752505000000, 0.784765055000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.095247495000000, 0.034765055000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.595247495000000, 0.034765055000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.095247495000000, 0.534765055000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.595247495000000, 0.534765055000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.345247495000000, 0.034765055000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.845247495000000, 0.034765055000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.345247495000000, 0.534765055000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.845247495000000, 0.534765055000000, 0.646613460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.154752505000000, 0.284765055000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.654752505000000, 0.284765055000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.154752505000000, 0.784765055000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.654752505000000, 0.784765055000000, 0.353386540000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.095247495000000, 0.215234945000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.595247495000000, 0.215234945000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.095247495000000, 0.715234945000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.595247495000000, 0.715234945000000, 0.853386540000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.404752505000000, 0.465234945000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.904752505000000, 0.465234945000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.404752505000000, 0.965234945000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.904752505000000, 0.965234945000000, 0.146613460000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.402576560000000, 0.375000000000000, 0.964371680000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.902576560000000, 0.375000000000000, 0.964371680000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.402576560000000, 0.875000000000000, 0.964371680000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.902576560000000, 0.875000000000000, 0.964371680000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.097423440000000, 0.125000000000000, 0.035628320000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.597423440000000, 0.125000000000000, 0.035628320000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.097423440000000, 0.625000000000000, 0.035628320000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.597423440000000, 0.625000000000000, 0.035628320000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.152576560000000, 0.375000000000000, 0.535628320000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.652576560000000, 0.375000000000000, 0.535628320000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.152576560000000, 0.875000000000000, 0.535628320000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.652576560000000, 0.875000000000000, 0.535628320000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.347423440000000, 0.125000000000000, 0.464371680000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.847423440000000, 0.125000000000000, 0.464371680000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.347423440000000, 0.625000000000000, 0.464371680000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.847423440000000, 0.625000000000000, 0.464371680000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.292538110000000, 0.375000000000000, 0.092480990000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.792538110000000, 0.375000000000000, 0.092480990000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.292538110000000, 0.875000000000000, 0.092480990000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.792538110000000, 0.875000000000000, 0.092480990000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.207461890000000, 0.125000000000000, 0.907519010000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.707461890000000, 0.125000000000000, 0.907519010000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.207461890000000, 0.625000000000000, 0.907519010000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.707461890000000, 0.625000000000000, 0.907519010000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.042538110000000, 0.375000000000000, 0.407519010000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.542538110000000, 0.375000000000000, 0.407519010000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.042538110000000, 0.875000000000000, 0.407519010000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.542538110000000, 0.875000000000000, 0.407519010000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.457461890000000, 0.125000000000000, 0.592480990000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.957461890000000, 0.125000000000000, 0.592480990000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.457461890000000, 0.625000000000000, 0.592480990000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.957461890000000, 0.625000000000000, 0.592480990000000 ] mass: 28.085500 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.170199075000000, 0.125000000000000, 0.594508020000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.670199075000000, 0.125000000000000, 0.594508020000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.170199075000000, 0.625000000000000, 0.594508020000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.670199075000000, 0.625000000000000, 0.594508020000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.329800925000000, 0.375000000000000, 0.405491980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.829800925000000, 0.375000000000000, 0.405491980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.329800925000000, 0.875000000000000, 0.405491980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.829800925000000, 0.875000000000000, 0.405491980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.420199075000000, 0.125000000000000, 0.905491980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.920199075000000, 0.125000000000000, 0.905491980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.420199075000000, 0.625000000000000, 0.905491980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.920199075000000, 0.625000000000000, 0.905491980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.079800925000000, 0.375000000000000, 0.094508020000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.579800925000000, 0.375000000000000, 0.094508020000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.079800925000000, 0.875000000000000, 0.094508020000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.579800925000000, 0.875000000000000, 0.094508020000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.257917630000000, 0.125000000000000, 0.189923060000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.757917630000000, 0.125000000000000, 0.189923060000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.257917630000000, 0.625000000000000, 0.189923060000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.757917630000000, 0.625000000000000, 0.189923060000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.242082370000000, 0.375000000000000, 0.810076940000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.742082370000000, 0.375000000000000, 0.810076940000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.242082370000000, 0.875000000000000, 0.810076940000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.742082370000000, 0.875000000000000, 0.810076940000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.007917630000000, 0.125000000000000, 0.310076940000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.507917630000000, 0.125000000000000, 0.310076940000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.007917630000000, 0.625000000000000, 0.310076940000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.507917630000000, 0.625000000000000, 0.310076940000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.492082370000000, 0.375000000000000, 0.689923060000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.992082370000000, 0.375000000000000, 0.689923060000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.492082370000000, 0.875000000000000, 0.689923060000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.992082370000000, 0.875000000000000, 0.689923060000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (Si) - [ -1.331587840000000, -0.211907840000000, -0.081727520000000 ] - [ 0.208156600000000, -1.303934470000000, 0.144838520000000 ] - [ 0.079982990000000, 0.160096040000000, -1.178606360000000 ]- # 2 (Si) - [ -1.331587840000000, 0.211907840000000, -0.081727520000000 ] - [ -0.208156600000000, -1.303934470000000, -0.144838520000000 ] - [ 0.079982990000000, -0.160096040000000, -1.178606360000000 ]- # 3 (Si) - [ -1.331587840000000, 0.211907840000000, 0.081727520000000 ] - [ -0.208156600000000, -1.303934470000000, 0.144838520000000 ] - [ -0.079982990000000, 0.160096040000000, -1.178606360000000 ]- # 4 (Si) - [ -1.331587840000000, -0.211907840000000, 0.081727520000000 ] - [ 0.208156600000000, -1.303934470000000, -0.144838520000000 ] - [ -0.079982990000000, -0.160096040000000, -1.178606360000000 ]- # 5 (Si) - [ -1.331587840000000, -0.211907840000000, -0.081727520000000 ] - [ 0.208156600000000, -1.303934470000000, 0.144838520000000 ] - [ 0.079982990000000, 0.160096040000000, -1.178606360000000 ]- # 6 (Si) - [ -1.331587840000000, 0.211907840000000, -0.081727520000000 ] - [ -0.208156600000000, -1.303934470000000, -0.144838520000000 ] - [ 0.079982990000000, -0.160096040000000, -1.178606360000000 ]- # 7 (Si) - [ -1.331587840000000, 0.211907840000000, 0.081727520000000 ] - [ -0.208156600000000, -1.303934470000000, 0.144838520000000 ] - [ -0.079982990000000, 0.160096040000000, -1.178606360000000 ]- # 8 (Si) - [ -1.331587840000000, -0.211907840000000, 0.081727520000000 ] - [ 0.208156600000000, -1.303934470000000, -0.144838520000000 ] - [ -0.079982990000000, -0.160096040000000, -1.178606360000000 ]- # 9 (Si) - [ -1.840420540000000, 0.000000000000000, 0.197819810000000 ] - [ 0.000000000000000, -1.337967200000000, 0.000000000000000 ] - [ 0.464033580000000, 0.000000000000000, -2.185787160000000 ]- # 10 (Si) - [ -1.840420540000000, 0.000000000000000, 0.197819810000000 ] - [ 0.000000000000000, -1.337967200000000, 0.000000000000000 ] - [ 0.464033580000000, 0.000000000000000, -2.185787160000000 ]- # 11 (Si) - [ -1.840420540000000, 0.000000000000000, -0.197819810000000 ] - [ 0.000000000000000, -1.337967200000000, 0.000000000000000 ] - [ -0.464033580000000, 0.000000000000000, -2.185787160000000 ]- # 12 (Si) - [ -1.840420540000000, 0.000000000000000, -0.197819810000000 ] - [ 0.000000000000000, -1.337967200000000, 0.000000000000000 ] - [ -0.464033580000000, 0.000000000000000, -2.185787160000000 ]- # 13 (Si) - [ -1.546186870000000, 0.000000000000000, -0.545379390000000 ] - [ 0.000000000000000, -1.470123800000000, 0.000000000000000 ] - [ -0.328018360000000, 0.000000000000000, -0.866632360000000 ]- # 14 (Si) - [ -1.546186870000000, 0.000000000000000, -0.545379390000000 ] - [ 0.000000000000000, -1.470123800000000, 0.000000000000000 ] - [ -0.328018360000000, 0.000000000000000, -0.866632360000000 ]- # 15 (Si) - [ -1.546186870000000, 0.000000000000000, 0.545379390000000 ] - [ 0.000000000000000, -1.470123800000000, 0.000000000000000 ] - [ 0.328018360000000, 0.000000000000000, -0.866632360000000 ]- # 16 (Si) - [ -1.546186870000000, 0.000000000000000, 0.545379390000000 ] - [ 0.000000000000000, -1.470123800000000, 0.000000000000000 ] - [ 0.328018360000000, 0.000000000000000, -0.866632360000000 ]- # 17 (Ba) - [ 3.175363220000000, 0.000000000000000, -0.787963070000000 ] - [ 0.000000000000000, 2.288539150000000, 0.000000000000000 ] - [ -0.095634730000000, 0.000000000000000, 2.409847510000000 ]- # 18 (Ba) - 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