# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5a70a47-5212-435a-b389-a865ebf44711/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 NaPt2Se3 / P6_3mc (186) / materials id 28987](https://mdr.nims.go.jp/datasets/44797c5d-2256-4123-b4ec-ceb10b025339) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.406444480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.703222240000000, 6.414169080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.300308640000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315059720000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.815059720000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.691216900000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191216900000000 ] mass: 22.989769 - symbol: Se # 5 coordinates: [ 0.498347650000000, 0.501652350000000, 0.612345210000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.996695300000000, 0.498347650000000, 0.112345210000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.501652350000000, 0.003304700000000, 0.112345210000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.498347650000000, 0.996695300000000, 0.612345210000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.160290150000000, 0.839709850000000, 0.894944920000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.320580300000000, 0.160290150000000, 0.394944920000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.839709850000000, 0.679419700000000, 0.394944920000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.160290150000000, 0.320580300000000, 0.894944920000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.679419700000000, 0.839709850000000, 0.894944920000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.839709850000000, 0.160290150000000, 0.394944920000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.501652350000000, 0.498347650000000, 0.112345210000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.003304700000000, 0.501652350000000, 0.612345210000000 ] mass: 78.960000 - symbol: Pt # 17 coordinates: [ 0.833971970000000, 0.166028030000000, 0.006233760000000 ] mass: 195.084000 - symbol: Pt # 18 coordinates: [ 0.667943940000000, 0.833971970000000, 0.506233760000000 ] mass: 195.084000 - symbol: Pt # 19 coordinates: [ 0.166028030000000, 0.332056060000000, 0.506233760000000 ] mass: 195.084000 - symbol: Pt # 20 coordinates: [ 0.833971970000000, 0.667943940000000, 0.006233760000000 ] mass: 195.084000 - symbol: Pt # 21 coordinates: [ 0.332056060000000, 0.166028030000000, 0.006233760000000 ] mass: 195.084000 - symbol: Pt # 22 coordinates: [ 0.166028030000000, 0.833971970000000, 0.506233760000000 ] mass: 195.084000 - symbol: Pt # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498951700000000 ] mass: 195.084000 - symbol: Pt # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998951700000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.135017551633628, 0.077952419676470, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.155904839352941, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088493158183333 ] # c*unit_cell: lattice: - [ 7.406444480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.703222240000000, 6.414169080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.300308640000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315059720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.815059720000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.691216900000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191216900000000 ] mass: 22.989769 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.498347650000000, 0.501652350000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.996695300000000, 0.498347650000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.501652350000000, 0.003304700000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.498347650000000, 0.996695300000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.160290150000000, 0.839709850000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.320580300000000, 0.160290150000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.839709850000000, 0.679419700000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.160290150000000, 0.320580300000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.679419700000000, 0.839709850000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.839709850000000, 0.160290150000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.501652350000000, 0.498347650000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.003304700000000, 0.501652350000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 16 - symbol: Pt # 17 coordinates: [ 0.833971970000000, 0.166028030000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.667943940000000, 0.833971970000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.166028030000000, 0.332056060000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 20 coordinates: [ 0.833971970000000, 0.667943940000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 20 - symbol: Pt # 21 coordinates: [ 0.332056060000000, 0.166028030000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 21 - symbol: Pt # 22 coordinates: [ 0.166028030000000, 0.833971970000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 22 - symbol: Pt # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498951700000000 ] mass: 195.084000 reduced_to: 23 - symbol: Pt # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.998951700000000 ] mass: 195.084000 reduced_to: 24supercell: lattice: - [ 14.812888960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.406444480000000, 12.828338159999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.300308640000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.315059720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.315059720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.315059720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.315059720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.815059720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.815059720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.815059720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.815059720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.691216900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.691216900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.691216900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.691216900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191216900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.191216900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.191216900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.191216900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.249173825000000, 0.250826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.749173825000000, 0.250826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.249173825000000, 0.750826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.749173825000000, 0.750826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.498347650000000, 0.249173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.998347650000000, 0.249173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.498347650000000, 0.749173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.998347650000000, 0.749173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.250826175000000, 0.001652350000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.750826175000000, 0.001652350000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.250826175000000, 0.501652350000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.750826175000000, 0.501652350000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.249173825000000, 0.498347650000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.749173825000000, 0.498347650000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.249173825000000, 0.998347650000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.749173825000000, 0.998347650000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.080145075000000, 0.419854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.580145075000000, 0.419854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.080145075000000, 0.919854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.580145075000000, 0.919854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.160290150000000, 0.080145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.660290150000000, 0.080145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.160290150000000, 0.580145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.660290150000000, 0.580145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.419854925000000, 0.339709850000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.919854925000000, 0.339709850000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.419854925000000, 0.839709850000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.919854925000000, 0.839709850000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.080145075000000, 0.160290150000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.580145075000000, 0.160290150000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.080145075000000, 0.660290150000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.580145075000000, 0.660290150000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.339709850000000, 0.419854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.839709850000000, 0.419854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.339709850000000, 0.919854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.839709850000000, 0.919854925000000, 0.894944920000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.419854925000000, 0.080145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.919854925000000, 0.080145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.419854925000000, 0.580145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.919854925000000, 0.580145075000000, 0.394944920000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.250826175000000, 0.249173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.750826175000000, 0.249173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.250826175000000, 0.749173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.750826175000000, 0.749173825000000, 0.112345210000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.001652350000000, 0.250826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.501652350000000, 0.250826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.001652350000000, 0.750826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.501652350000000, 0.750826175000000, 0.612345210000000 ] mass: 78.960000 reduced_to: 61 - symbol: Pt # 65 coordinates: [ 0.416985985000000, 0.083014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.916985985000000, 0.083014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.416985985000000, 0.583014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.916985985000000, 0.583014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.333971970000000, 0.416985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 70 coordinates: [ 0.833971970000000, 0.416985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 71 coordinates: [ 0.333971970000000, 0.916985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 72 coordinates: [ 0.833971970000000, 0.916985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 73 coordinates: [ 0.083014015000000, 0.166028030000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 74 coordinates: [ 0.583014015000000, 0.166028030000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 75 coordinates: [ 0.083014015000000, 0.666028030000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 76 coordinates: [ 0.583014015000000, 0.666028030000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 77 coordinates: [ 0.416985985000000, 0.333971970000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 77 - symbol: Pt # 78 coordinates: [ 0.916985985000000, 0.333971970000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 77 - symbol: Pt # 79 coordinates: [ 0.416985985000000, 0.833971970000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 77 - symbol: Pt # 80 coordinates: [ 0.916985985000000, 0.833971970000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 77 - symbol: Pt # 81 coordinates: [ 0.166028030000000, 0.083014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 82 coordinates: [ 0.666028030000000, 0.083014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 83 coordinates: [ 0.166028030000000, 0.583014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 84 coordinates: [ 0.666028030000000, 0.583014015000000, 0.006233760000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 85 coordinates: [ 0.083014015000000, 0.416985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 86 coordinates: [ 0.583014015000000, 0.416985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 87 coordinates: [ 0.083014015000000, 0.916985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 88 coordinates: [ 0.583014015000000, 0.916985985000000, 0.506233760000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.498951700000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.498951700000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.498951700000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.498951700000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.998951700000000 ] mass: 195.084000 reduced_to: 93 - symbol: Pt # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.998951700000000 ] mass: 195.084000 reduced_to: 93 - symbol: Pt # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.998951700000000 ] mass: 195.084000 reduced_to: 93 - symbol: Pt # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.998951700000000 ] mass: 195.084000 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.246038650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.246038650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.675235780000000 ]- # 2 (Na) - [ 1.246038650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.246038650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.675235780000000 ]- # 3 (Na) - [ 1.374658880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.374658880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.702718150000000 ]- # 4 (Na) - [ 1.374658880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.374658880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.702718150000000 ]- # 5 (Se) - [ -0.962519590000000, 0.154667810000000, -0.087376390000000 ] - [ 0.154667810000000, -0.783924590000000, 0.050446780000000 ] - [ -0.315906210000000, 0.182388540000000, -0.142526070000000 ]- # 6 (Se) - [ -0.962519592607705, -0.154667808909239, -0.087376388077708 ] - [ -0.154667808079642, -0.783924587392295, -0.050446783329508 ] - [ -0.315906213787350, -0.182388533440118, -0.142526070000000 ]- # 7 (Se) - [ -0.694627087392295, -0.000000001712958, -0.000000001922292 ] - [ -0.000000001298160, -1.051817092607705, 0.100893563329508 ] - [ 0.000000003787350, 0.364777073440118, -0.142526070000000 ]- # 8 (Se) - [ -0.694627087392295, -0.000000001712958, 0.000000001922292 ] - [ -0.000000001298160, -1.051817092607705, -0.100893563329508 ] - [ -0.000000003787350, -0.364777073440118, -0.142526070000000 ]- # 9 (Se) - [ -1.467605690000000, 0.439203790000000, -0.323442910000000 ] - [ 0.439203790000000, -0.960456830000000, 0.186739850000000 ] - [ -0.016811100000000, 0.009705890000000, -0.151511380000000 ]- # 10 (Se) - [ -1.467605684578406, -0.439203794308045, -0.323442909215753 ] - [ -0.439203791952273, -0.960456835421594, -0.186739851358355 ] - [ -0.016811097295066, -0.009705894685083, -0.151511380000000 ]- # 11 (Se) - [ -0.706882405421594, 0.000000002541216, -0.000000000784247 ] - [ 0.000000003719102, -1.721180114578406, 0.373479701358355 ] - [ -0.000000002704934, 0.019411784685083, -0.151511380000000 ]- # 12 (Se) - [ -0.706882405421594, 0.000000002541216, 0.000000000784247 ] - [ 0.000000003719102, -1.721180114578406, -0.373479701358355 ] - [ 0.000000002704934, -0.019411784685083, -0.151511380000000 ]- # 13 (Se) - [ -1.467605684578406, -0.439203794308045, 0.323442909215753 ] - [ -0.439203791952273, -0.960456835421594, 0.186739851358355 ] - [ 0.016811097295066, 0.009705894685083, -0.151511380000000 ]- # 14 (Se) - [ -1.467605690000000, 0.439203790000000, 0.323442910000000 ] - [ 0.439203790000000, -0.960456830000000, -0.186739850000000 ] - [ 0.016811100000000, -0.009705890000000, -0.151511380000000 ]- # 15 (Se) - [ -0.962519590000000, 0.154667810000000, 0.087376390000000 ] - [ 0.154667810000000, -0.783924590000000, -0.050446780000000 ] - [ 0.315906210000000, -0.182388540000000, -0.142526070000000 ]- # 16 (Se) - [ -0.962519592607705, -0.154667808909239, 0.087376388077708 ] - [ -0.154667808079642, -0.783924587392295, 0.050446783329508 ] - [ 0.315906213787350, 0.182388533440118, -0.142526070000000 ]- # 17 (Pt) - [ -0.239836790000000, 0.859623950000000, -0.786247330000000 ] - [ 0.859623950000000, 0.752771450000000, 0.453940110000000 ] - [ -0.546051810000000, 0.315263160000000, -0.624055180000000 ]- # 18 (Pt) - 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