# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be466e16-2b13-47ae-aadd-4ff407c7e7db/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 Na2SnO3 / P6_3/mcm (193) / materials id 755486](https://mdr.nims.go.jp/datasets/a9652e22-e1e4-47d5-96fd-31d5af3fbe6d) ## 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_3/mcm" number: 193 Hall_symbol: "-P 6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.535166990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.767583490000000, 4.793595230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.082160419999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.321303850000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.321303850000000, 0.321303850000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.678696150000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.321303850000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.678696150000000, 0.678696150000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.678696150000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 118.710000 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.368554660000000, 0.394564840000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.368554660000000, 0.105435160000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.631445340000000, 0.894564840000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.631445340000000, 0.605435160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.368554660000000, 0.368554660000000, 0.894564840000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.368554660000000, 0.368554660000000, 0.605435160000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.631445340000000, 0.631445340000000, 0.394564840000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.631445340000000, 0.631445340000000, 0.105435160000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.368554660000000, 0.000000000000000, 0.394564840000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.368554660000000, 0.000000000000000, 0.105435160000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.631445340000000, 0.000000000000000, 0.894564840000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.631445340000000, 0.000000000000000, 0.605435160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.180663022779011, 0.104305844591865, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.208611689560614, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090235113200067 ] # c*unit_cell: lattice: - [ 5.535166990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.767583490000000, 4.793595230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.082160419999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.321303850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.321303850000000, 0.321303850000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.678696150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.321303850000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.678696150000000, 0.678696150000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.678696150000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.368554660000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.368554660000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.631445340000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.631445340000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.368554660000000, 0.368554660000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.368554660000000, 0.368554660000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.631445340000000, 0.631445340000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.631445340000000, 0.631445340000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.368554660000000, 0.000000000000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.368554660000000, 0.000000000000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.631445340000000, 0.000000000000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.631445340000000, 0.000000000000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 11.070333979999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.535166980000000, 9.587190460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.082160419999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.160651925000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.160651925000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.660651925000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.660651925000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.160651925000000, 0.160651925000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.660651925000000, 0.160651925000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.160651925000000, 0.660651925000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.660651925000000, 0.660651925000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.339348075000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.339348075000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.839348075000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.839348075000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.160651925000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.660651925000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.160651925000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.660651925000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.339348075000000, 0.339348075000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.839348075000000, 0.339348075000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.339348075000000, 0.839348075000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.839348075000000, 0.839348075000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.339348075000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.839348075000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.339348075000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.839348075000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.184277330000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.184277330000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.684277330000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.684277330000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.184277330000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.184277330000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.684277330000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.684277330000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.315722670000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.315722670000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.815722670000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.815722670000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.315722670000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.315722670000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.815722670000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.815722670000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.184277330000000, 0.184277330000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.684277330000000, 0.184277330000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.184277330000000, 0.684277330000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.684277330000000, 0.684277330000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.184277330000000, 0.184277330000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.684277330000000, 0.184277330000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.184277330000000, 0.684277330000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.684277330000000, 0.684277330000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.315722670000000, 0.315722670000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.815722670000000, 0.315722670000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.315722670000000, 0.815722670000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.815722670000000, 0.815722670000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.315722670000000, 0.315722670000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.815722670000000, 0.315722670000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.315722670000000, 0.815722670000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.815722670000000, 0.815722670000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.184277330000000, 0.000000000000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.684277330000000, 0.000000000000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.184277330000000, 0.500000000000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.684277330000000, 0.500000000000000, 0.394564840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.184277330000000, 0.000000000000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.684277330000000, 0.000000000000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.184277330000000, 0.500000000000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.684277330000000, 0.500000000000000, 0.105435160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.315722670000000, 0.000000000000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.815722670000000, 0.000000000000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.315722670000000, 0.500000000000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.815722670000000, 0.500000000000000, 0.894564840000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.315722670000000, 0.000000000000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.815722670000000, 0.000000000000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.315722670000000, 0.500000000000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.815722670000000, 0.500000000000000, 0.605435160000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.057446980000000, 0.105903760000000, 0.000000000000000 ] - [ 0.105903760000000, 0.935159840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.396052560000000 ]- # 2 (Na) - [ 1.057446971516290, -0.105903765007252, 0.000000000000000 ] - [ -0.105903764788892, 0.935159848483710, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.396052560000000 ]- # 3 (Na) - [ 1.057446980000000, 0.105903760000000, 0.000000000000000 ] - [ 0.105903760000000, 0.935159840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.396052560000000 ]- # 4 (Na) - [ 1.087703540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.087703540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.589515400000000 ]- # 5 (Na) - [ 1.087703540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.087703540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.589515400000000 ]- # 6 (Na) - [ 0.874016278483710, 0.000000004652153, 0.000000000000000 ] - [ 0.000000005143991, 1.118590541516290, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.396052560000000 ]- # 7 (Na) - [ 1.057446971516290, -0.105903765007252, 0.000000000000000 ] - [ -0.105903764788892, 0.935159848483710, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.396052560000000 ]- # 8 (Na) - [ 0.874016278483710, 0.000000004652153, 0.000000000000000 ] - [ 0.000000005143991, 1.118590541516290, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.396052560000000 ]- # 9 (Sn) - 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