# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72b90d7e-7766-403f-be10-4ed5c95d9469/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(NdS2)2 / Pnma (62) / materials id 866306](https://mdr.nims.go.jp/datasets/9065ee5e-7398-448c-aa16-eb5730b5431e) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.719651219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.196387300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.755344290000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.263218270000000, 0.250000000000000, 0.657605980000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.236781730000000, 0.750000000000000, 0.157605980000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.763218270000000, 0.250000000000000, 0.842394020000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.736781730000000, 0.750000000000000, 0.342394020000000 ] mass: 137.327000 - symbol: Nd # 5 coordinates: [ 0.605653200000000, 0.250000000000000, 0.597990490000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.894346800000000, 0.750000000000000, 0.097990490000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.105653200000000, 0.250000000000000, 0.902009510000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.394346800000000, 0.750000000000000, 0.402009510000000 ] mass: 144.242000 - symbol: Nd # 9 coordinates: [ 0.561964000000000, 0.250000000000000, 0.109754230000000 ] mass: 144.242000 - symbol: Nd # 10 coordinates: [ 0.938036000000000, 0.750000000000000, 0.609754230000000 ] mass: 144.242000 - symbol: Nd # 11 coordinates: [ 0.061964000000000, 0.250000000000000, 0.390245770000000 ] mass: 144.242000 - symbol: Nd # 12 coordinates: [ 0.438036000000000, 0.750000000000000, 0.890245770000000 ] mass: 144.242000 - symbol: S # 13 coordinates: [ 0.002404490000000, 0.250000000000000, 0.719475450000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.497595510000000, 0.750000000000000, 0.219475450000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.502404490000000, 0.250000000000000, 0.780524550000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.997595510000000, 0.750000000000000, 0.280524550000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.850686970000000, 0.250000000000000, 0.491419320000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.649313030000000, 0.750000000000000, 0.991419320000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.350686970000000, 0.250000000000000, 0.008580680000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.149313030000000, 0.750000000000000, 0.508580680000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.775673280000000, 0.250000000000000, 0.184653900000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.724326720000000, 0.750000000000000, 0.684653900000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.275673280000000, 0.250000000000000, 0.315346100000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.224326720000000, 0.750000000000000, 0.815346100000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.558584760000000, 0.250000000000000, 0.414114600000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.941415240000000, 0.750000000000000, 0.914114600000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.058584760000000, 0.250000000000000, 0.085885400000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.441415240000000, 0.750000000000000, 0.585885400000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.085326771354208, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.238300215997699, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.067772054677011 ] # c*unit_cell: lattice: - [ 11.719651219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.196387300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.755344290000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.263218270000000, 0.250000000000000, 0.657605980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.236781730000000, 0.750000000000000, 0.157605980000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.763218270000000, 0.250000000000000, 0.842394020000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.736781730000000, 0.750000000000000, 0.342394020000000 ] mass: 137.327000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.605653200000000, 0.250000000000000, 0.597990490000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.894346800000000, 0.750000000000000, 0.097990490000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.105653200000000, 0.250000000000000, 0.902009510000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.394346800000000, 0.750000000000000, 0.402009510000000 ] mass: 144.242000 reduced_to: 8 - symbol: Nd # 9 coordinates: [ 0.561964000000000, 0.250000000000000, 0.109754230000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.938036000000000, 0.750000000000000, 0.609754230000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.061964000000000, 0.250000000000000, 0.390245770000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.438036000000000, 0.750000000000000, 0.890245770000000 ] mass: 144.242000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.002404490000000, 0.250000000000000, 0.719475450000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.497595510000000, 0.750000000000000, 0.219475450000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.502404490000000, 0.250000000000000, 0.780524550000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.997595510000000, 0.750000000000000, 0.280524550000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.850686970000000, 0.250000000000000, 0.491419320000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.649313030000000, 0.750000000000000, 0.991419320000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.350686970000000, 0.250000000000000, 0.008580680000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.149313030000000, 0.750000000000000, 0.508580680000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.775673280000000, 0.250000000000000, 0.184653900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.724326720000000, 0.750000000000000, 0.684653900000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.275673280000000, 0.250000000000000, 0.315346100000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.224326720000000, 0.750000000000000, 0.815346100000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.558584760000000, 0.250000000000000, 0.414114600000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.941415240000000, 0.750000000000000, 0.914114600000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.058584760000000, 0.250000000000000, 0.085885400000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.441415240000000, 0.750000000000000, 0.585885400000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 11.719651219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.589161899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.755344290000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.263218270000000, 0.083333333333333, 0.657605980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.263218270000000, 0.416666666666667, 0.657605980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.263218270000000, 0.750000000000000, 0.657605980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.236781730000000, 0.250000000000000, 0.157605980000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.236781730000000, 0.583333333333333, 0.157605980000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.236781730000000, 0.916666666666667, 0.157605980000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.763218270000000, 0.083333333333333, 0.842394020000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.763218270000000, 0.416666666666667, 0.842394020000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.763218270000000, 0.750000000000000, 0.842394020000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.736781730000000, 0.250000000000000, 0.342394020000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.736781730000000, 0.583333333333333, 0.342394020000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.736781730000000, 0.916666666666667, 0.342394020000000 ] mass: 137.327000 reduced_to: 10 - symbol: Nd # 13 coordinates: [ 0.605653200000000, 0.083333333333333, 0.597990490000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.605653200000000, 0.416666666666667, 0.597990490000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 15 coordinates: [ 0.605653200000000, 0.750000000000000, 0.597990490000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 16 coordinates: [ 0.894346800000000, 0.250000000000000, 0.097990490000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.894346800000000, 0.583333333333333, 0.097990490000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 18 coordinates: [ 0.894346800000000, 0.916666666666667, 0.097990490000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 19 coordinates: [ 0.105653200000000, 0.083333333333333, 0.902009510000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.105653200000000, 0.416666666666667, 0.902009510000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 21 coordinates: [ 0.105653200000000, 0.750000000000000, 0.902009510000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 22 coordinates: [ 0.394346800000000, 0.250000000000000, 0.402009510000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.394346800000000, 0.583333333333333, 0.402009510000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 24 coordinates: [ 0.394346800000000, 0.916666666666667, 0.402009510000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 25 coordinates: [ 0.561964000000000, 0.083333333333333, 0.109754230000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 26 coordinates: [ 0.561964000000000, 0.416666666666667, 0.109754230000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 27 coordinates: [ 0.561964000000000, 0.750000000000000, 0.109754230000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 28 coordinates: [ 0.938036000000000, 0.250000000000000, 0.609754230000000 ] mass: 144.242000 reduced_to: 28 - symbol: Nd # 29 coordinates: [ 0.938036000000000, 0.583333333333333, 0.609754230000000 ] mass: 144.242000 reduced_to: 28 - symbol: Nd # 30 coordinates: [ 0.938036000000000, 0.916666666666667, 0.609754230000000 ] mass: 144.242000 reduced_to: 28 - symbol: Nd # 31 coordinates: [ 0.061964000000000, 0.083333333333333, 0.390245770000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 32 coordinates: [ 0.061964000000000, 0.416666666666667, 0.390245770000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 33 coordinates: [ 0.061964000000000, 0.750000000000000, 0.390245770000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 34 coordinates: [ 0.438036000000000, 0.250000000000000, 0.890245770000000 ] mass: 144.242000 reduced_to: 34 - symbol: Nd # 35 coordinates: [ 0.438036000000000, 0.583333333333333, 0.890245770000000 ] mass: 144.242000 reduced_to: 34 - symbol: Nd # 36 coordinates: [ 0.438036000000000, 0.916666666666667, 0.890245770000000 ] mass: 144.242000 reduced_to: 34 - symbol: S # 37 coordinates: [ 0.002404490000000, 0.083333333333333, 0.719475450000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.002404490000000, 0.416666666666667, 0.719475450000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.002404490000000, 0.750000000000000, 0.719475450000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.497595510000000, 0.250000000000000, 0.219475450000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.497595510000000, 0.583333333333333, 0.219475450000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 42 coordinates: [ 0.497595510000000, 0.916666666666667, 0.219475450000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 43 coordinates: [ 0.502404490000000, 0.083333333333333, 0.780524550000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.502404490000000, 0.416666666666667, 0.780524550000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.502404490000000, 0.750000000000000, 0.780524550000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.997595510000000, 0.250000000000000, 0.280524550000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.997595510000000, 0.583333333333333, 0.280524550000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 48 coordinates: [ 0.997595510000000, 0.916666666666667, 0.280524550000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 49 coordinates: [ 0.850686970000000, 0.083333333333333, 0.491419320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.850686970000000, 0.416666666666667, 0.491419320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.850686970000000, 0.750000000000000, 0.491419320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.649313030000000, 0.250000000000000, 0.991419320000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.649313030000000, 0.583333333333333, 0.991419320000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 54 coordinates: [ 0.649313030000000, 0.916666666666667, 0.991419320000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 55 coordinates: [ 0.350686970000000, 0.083333333333333, 0.008580680000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.350686970000000, 0.416666666666667, 0.008580680000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.350686970000000, 0.750000000000000, 0.008580680000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.149313030000000, 0.250000000000000, 0.508580680000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.149313030000000, 0.583333333333333, 0.508580680000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 60 coordinates: [ 0.149313030000000, 0.916666666666667, 0.508580680000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.775673280000000, 0.083333333333333, 0.184653900000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.775673280000000, 0.416666666666667, 0.184653900000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.775673280000000, 0.750000000000000, 0.184653900000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.724326720000000, 0.250000000000000, 0.684653900000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.724326720000000, 0.583333333333333, 0.684653900000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.724326720000000, 0.916666666666667, 0.684653900000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.275673280000000, 0.083333333333333, 0.315346100000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.275673280000000, 0.416666666666667, 0.315346100000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.275673280000000, 0.750000000000000, 0.315346100000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.224326720000000, 0.250000000000000, 0.815346100000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.224326720000000, 0.583333333333333, 0.815346100000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 72 coordinates: [ 0.224326720000000, 0.916666666666667, 0.815346100000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 73 coordinates: [ 0.558584760000000, 0.083333333333333, 0.414114600000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.558584760000000, 0.416666666666667, 0.414114600000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.558584760000000, 0.750000000000000, 0.414114600000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.941415240000000, 0.250000000000000, 0.914114600000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.941415240000000, 0.583333333333333, 0.914114600000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 78 coordinates: [ 0.941415240000000, 0.916666666666667, 0.914114600000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 79 coordinates: [ 0.058584760000000, 0.083333333333333, 0.085885400000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.058584760000000, 0.416666666666667, 0.085885400000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.058584760000000, 0.750000000000000, 0.085885400000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.441415240000000, 0.250000000000000, 0.585885400000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 83 coordinates: [ 0.441415240000000, 0.583333333333333, 0.585885400000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 84 coordinates: [ 0.441415240000000, 0.916666666666667, 0.585885400000000 ] mass: 32.065000 reduced_to: 82born_effective_charge:- # 1 (Ba) - [ 2.849561150000000, 0.000000000000000, -0.076560890000000 ] - [ 0.000000000000000, 2.500446990000000, 0.000000000000000 ] - [ -0.033880820000000, 0.000000000000000, 2.746281760000000 ]- # 2 (Ba) - [ 2.849561150000000, 0.000000000000000, 0.076560890000000 ] - [ 0.000000000000000, 2.500446990000000, 0.000000000000000 ] - [ 0.033880820000000, 0.000000000000000, 2.746281760000000 ]- # 3 (Ba) - [ 2.849561150000000, 0.000000000000000, 0.076560890000000 ] - [ 0.000000000000000, 2.500446990000000, 0.000000000000000 ] - [ 0.033880820000000, 0.000000000000000, 2.746281760000000 ]- # 4 (Ba) - [ 2.849561150000000, 0.000000000000000, -0.076560890000000 ] - [ 0.000000000000000, 2.500446990000000, 0.000000000000000 ] - [ -0.033880820000000, 0.000000000000000, 2.746281760000000 ]- # 5 (Nd) - [ 3.906707780000000, 0.000000000000000, 0.427013400000000 ] - [ 0.000000000000000, 4.071103330000000, 0.000000000000000 ] - [ 0.255053490000000, 0.000000000000000, 3.881235840000000 ]- # 6 (Nd) - [ 3.906707780000000, 0.000000000000000, -0.427013400000000 ] - [ 0.000000000000000, 4.071103330000000, 0.000000000000000 ] - [ -0.255053490000000, 0.000000000000000, 3.881235840000000 ]- # 7 (Nd) - [ 3.906707780000000, 0.000000000000000, -0.427013400000000 ] - [ 0.000000000000000, 4.071103330000000, 0.000000000000000 ] - [ -0.255053490000000, 0.000000000000000, 3.881235840000000 ]- # 8 (Nd) - [ 3.906707780000000, 0.000000000000000, 0.427013400000000 ] - [ 0.000000000000000, 4.071103330000000, 0.000000000000000 ] - [ 0.255053490000000, 0.000000000000000, 3.881235840000000 ]- # 9 (Nd) - [ 3.777092040000000, 0.000000000000000, 0.356855610000000 ] - [ 0.000000000000000, 4.664528450000000, 0.000000000000000 ] - [ 0.084421420000000, 0.000000000000000, 3.598629120000000 ]- # 10 (Nd) - [ 3.777092040000000, 0.000000000000000, -0.356855610000000 ] - [ 0.000000000000000, 4.664528450000000, 0.000000000000000 ] - [ -0.084421420000000, 0.000000000000000, 3.598629120000000 ]- # 11 (Nd) - [ 3.777092040000000, 0.000000000000000, -0.356855610000000 ] - [ 0.000000000000000, 4.664528450000000, 0.000000000000000 ] - 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