# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7c8c130-b62d-4de6-a5d8-6bafecf4e539/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 Na2SnSe3 / Pnma (62) / materials id 571470](https://mdr.nims.go.jp/datasets/41bcc51a-52bc-42ff-8eb7-cf495940e0e7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.887900620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.805800150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.328542179999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.672959560000000, 0.333566770000000, 0.376007510000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.123630780000000, 0.982645950000000, 0.069987780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.412259730000000, 0.155226930000000, 0.579367150000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.912259730000000, 0.155226930000000, 0.920632850000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.107037030000000, 0.488044090000000, 0.439820580000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.621402380000000, 0.669822850000000, 0.114146110000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.172959560000000, 0.166433230000000, 0.123992490000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.376369220000000, 0.482645950000000, 0.569987780000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.905594260000000, 0.669617570000000, 0.571908080000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.878597620000000, 0.330177150000000, 0.614146110000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.123630780000000, 0.517354050000000, 0.069987780000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.621402380000000, 0.830177150000000, 0.114146110000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.376369220000000, 0.017354050000000, 0.569987780000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.094405740000000, 0.330382430000000, 0.428091920000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.172959560000000, 0.333566770000000, 0.123992490000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.827040440000000, 0.833566770000000, 0.876007510000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.107037030000000, 0.011955910000000, 0.439820580000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.912259730000000, 0.344773070000000, 0.920632850000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.672959560000000, 0.166433230000000, 0.376007510000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.607037030000000, 0.011955910000000, 0.060179420000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.876369220000000, 0.017354050000000, 0.930012220000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.594405740000000, 0.330382430000000, 0.071908080000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.405594260000000, 0.830382430000000, 0.928091920000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.587740270000000, 0.655226930000000, 0.420632850000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.827040440000000, 0.666433230000000, 0.876007510000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.327040440000000, 0.666433230000000, 0.623992490000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.412259730000000, 0.344773070000000, 0.579367150000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.892962970000000, 0.511955910000000, 0.560179420000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.892962970000000, 0.988044090000000, 0.560179420000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.378597620000000, 0.330177150000000, 0.885853890000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.623630780000000, 0.517354050000000, 0.430012220000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.121402380000000, 0.669822850000000, 0.385853890000000 ] mass: 22.989769 - symbol: Na # 33 coordinates: [ 0.094405740000000, 0.169617570000000, 0.428091920000000 ] mass: 22.989769 - symbol: Na # 34 coordinates: [ 0.587740270000000, 0.844773070000000, 0.420632850000000 ] mass: 22.989769 - symbol: Na # 35 coordinates: [ 0.378597620000000, 0.169822850000000, 0.885853890000000 ] mass: 22.989769 - symbol: Na # 36 coordinates: [ 0.087740270000000, 0.655226930000000, 0.079367150000000 ] mass: 22.989769 - symbol: Na # 37 coordinates: [ 0.405594260000000, 0.669617570000000, 0.928091920000000 ] mass: 22.989769 - symbol: Na # 38 coordinates: [ 0.087740270000000, 0.844773070000000, 0.079367150000000 ] mass: 22.989769 - symbol: Na # 39 coordinates: [ 0.878597620000000, 0.169822850000000, 0.614146110000000 ] mass: 22.989769 - symbol: Na # 40 coordinates: [ 0.594405740000000, 0.169617570000000, 0.071908080000000 ] mass: 22.989769 - symbol: Na # 41 coordinates: [ 0.327040440000000, 0.833566770000000, 0.623992490000000 ] mass: 22.989769 - symbol: Na # 42 coordinates: [ 0.623630780000000, 0.982645950000000, 0.430012220000000 ] mass: 22.989769 - symbol: Na # 43 coordinates: [ 0.392962970000000, 0.511955910000000, 0.939820580000000 ] mass: 22.989769 - symbol: Na # 44 coordinates: [ 0.905594260000000, 0.830382430000000, 0.571908080000000 ] mass: 22.989769 - symbol: Na # 45 coordinates: [ 0.121402380000000, 0.830177150000000, 0.385853890000000 ] mass: 22.989769 - symbol: Na # 46 coordinates: [ 0.876369220000000, 0.482645950000000, 0.930012220000000 ] mass: 22.989769 - symbol: Na # 47 coordinates: [ 0.607037030000000, 0.488044090000000, 0.060179420000000 ] mass: 22.989769 - symbol: Na # 48 coordinates: [ 0.392962970000000, 0.988044090000000, 0.939820580000000 ] mass: 22.989769 - symbol: Sn # 49 coordinates: [ 0.907475420000000, 0.082419570000000, 0.219578740000000 ] mass: 118.710000 - symbol: Sn # 50 coordinates: [ 0.092524580000000, 0.582419570000000, 0.780421260000000 ] mass: 118.710000 - symbol: Sn # 51 coordinates: [ 0.407475420000000, 0.417580430000000, 0.280421260000000 ] mass: 118.710000 - symbol: Sn # 52 coordinates: [ 0.621822240000000, 0.415624860000000, 0.768583520000000 ] mass: 118.710000 - symbol: Sn # 53 coordinates: [ 0.121822240000000, 0.084375140000000, 0.731416480000000 ] mass: 118.710000 - symbol: Sn # 54 coordinates: [ 0.618928280000000, 0.750000000000000, 0.770366190000000 ] mass: 118.710000 - symbol: Sn # 55 coordinates: [ 0.621822240000000, 0.084375140000000, 0.768583520000000 ] mass: 118.710000 - symbol: Sn # 56 coordinates: [ 0.407475420000000, 0.082419570000000, 0.280421260000000 ] mass: 118.710000 - symbol: Sn # 57 coordinates: [ 0.907475420000000, 0.417580430000000, 0.219578740000000 ] mass: 118.710000 - symbol: Sn # 58 coordinates: [ 0.592524580000000, 0.917580430000000, 0.719578740000000 ] mass: 118.710000 - symbol: Sn # 59 coordinates: [ 0.118928280000000, 0.750000000000000, 0.729633810000000 ] mass: 118.710000 - symbol: Sn # 60 coordinates: [ 0.121822240000000, 0.415624860000000, 0.731416480000000 ] mass: 118.710000 - symbol: Sn # 61 coordinates: [ 0.378177760000000, 0.584375140000000, 0.231416480000000 ] mass: 118.710000 - symbol: Sn # 62 coordinates: [ 0.676911260000000, 0.250000000000000, 0.773763640000000 ] mass: 118.710000 - symbol: Sn # 63 coordinates: [ 0.323088740000000, 0.750000000000000, 0.226236360000000 ] mass: 118.710000 - symbol: Sn # 64 coordinates: [ 0.878177760000000, 0.915624860000000, 0.268583520000000 ] mass: 118.710000 - symbol: Sn # 65 coordinates: [ 0.881071720000000, 0.250000000000000, 0.270366190000000 ] mass: 118.710000 - symbol: Sn # 66 coordinates: [ 0.378177760000000, 0.915624860000000, 0.231416480000000 ] mass: 118.710000 - symbol: Sn # 67 coordinates: [ 0.092524580000000, 0.917580430000000, 0.780421260000000 ] mass: 118.710000 - symbol: Sn # 68 coordinates: [ 0.592524580000000, 0.582419570000000, 0.719578740000000 ] mass: 118.710000 - symbol: Sn # 69 coordinates: [ 0.176911260000000, 0.250000000000000, 0.726236360000000 ] mass: 118.710000 - symbol: Sn # 70 coordinates: [ 0.878177760000000, 0.584375140000000, 0.268583520000000 ] mass: 118.710000 - symbol: Sn # 71 coordinates: [ 0.823088740000000, 0.750000000000000, 0.273763640000000 ] mass: 118.710000 - symbol: Sn # 72 coordinates: [ 0.381071720000000, 0.250000000000000, 0.229633810000000 ] mass: 118.710000 - symbol: Se # 73 coordinates: [ 0.797661100000000, 0.167813140000000, 0.166401390000000 ] mass: 78.960000 - symbol: Se # 74 coordinates: [ 0.438444310000000, 0.085846980000000, 0.081371480000000 ] mass: 78.960000 - symbol: Se # 75 coordinates: [ 0.061555690000000, 0.585846980000000, 0.581371480000000 ] mass: 78.960000 - symbol: Se # 76 coordinates: [ 0.971922630000000, 0.586783110000000, 0.931003720000000 ] mass: 78.960000 - symbol: Se # 77 coordinates: [ 0.715469250000000, 0.402825050000000, 0.940120620000000 ] mass: 78.960000 - symbol: Se # 78 coordinates: [ 0.715469250000000, 0.097174950000000, 0.940120620000000 ] mass: 78.960000 - symbol: Se # 79 coordinates: [ 0.440461790000000, 0.750000000000000, 0.751123750000000 ] mass: 78.960000 - symbol: Se # 80 coordinates: [ 0.056298760000000, 0.569775660000000, 0.273546650000000 ] mass: 78.960000 - symbol: Se # 81 coordinates: [ 0.703219410000000, 0.498747100000000, 0.665783270000000 ] mass: 78.960000 - symbol: Se # 82 coordinates: [ 0.193979580000000, 0.750000000000000, 0.545458910000000 ] mass: 78.960000 - symbol: Se # 83 coordinates: [ 0.943701240000000, 0.430224340000000, 0.726453350000000 ] mass: 78.960000 - symbol: Se # 84 coordinates: [ 0.297661100000000, 0.332186860000000, 0.333598610000000 ] mass: 78.960000 - symbol: Se # 85 coordinates: [ 0.443701240000000, 0.430224340000000, 0.773546650000000 ] mass: 78.960000 - symbol: Se # 86 coordinates: [ 0.454240490000000, 0.750000000000000, 0.089309850000000 ] mass: 78.960000 - symbol: Se # 87 coordinates: [ 0.354886020000000, 0.250000000000000, 0.700575330000000 ] mass: 78.960000 - symbol: Se # 88 coordinates: [ 0.202338900000000, 0.832186860000000, 0.833598610000000 ] mass: 78.960000 - symbol: Se # 89 coordinates: [ 0.443701240000000, 0.069775660000000, 0.773546650000000 ] mass: 78.960000 - symbol: Se # 90 coordinates: [ 0.059538210000000, 0.250000000000000, 0.251123750000000 ] mass: 78.960000 - symbol: Se # 91 coordinates: [ 0.702338900000000, 0.832186860000000, 0.666401390000000 ] mass: 78.960000 - symbol: Se # 92 coordinates: [ 0.940461790000000, 0.750000000000000, 0.748876250000000 ] mass: 78.960000 - symbol: Se # 93 coordinates: [ 0.296780590000000, 0.998747100000000, 0.334216730000000 ] mass: 78.960000 - symbol: Se # 94 coordinates: [ 0.297661100000000, 0.167813140000000, 0.333598610000000 ] mass: 78.960000 - symbol: Se # 95 coordinates: [ 0.645113980000000, 0.750000000000000, 0.299424670000000 ] mass: 78.960000 - symbol: Se # 96 coordinates: [ 0.045759510000000, 0.250000000000000, 0.589309850000000 ] mass: 78.960000 - symbol: Se # 97 coordinates: [ 0.284530750000000, 0.597174950000000, 0.059879380000000 ] mass: 78.960000 - symbol: Se # 98 coordinates: [ 0.854886020000000, 0.250000000000000, 0.799424670000000 ] mass: 78.960000 - symbol: Se # 99 coordinates: [ 0.702338900000000, 0.667813140000000, 0.666401390000000 ] mass: 78.960000 - symbol: Se # 100 coordinates: [ 0.703219410000000, 0.001252900000000, 0.665783270000000 ] mass: 78.960000 - symbol: Se # 101 coordinates: [ 0.556298760000000, 0.569775660000000, 0.226453350000000 ] mass: 78.960000 - symbol: Se # 102 coordinates: [ 0.806020420000000, 0.250000000000000, 0.454541090000000 ] mass: 78.960000 - symbol: Se # 103 coordinates: [ 0.796780590000000, 0.998747100000000, 0.165783270000000 ] mass: 78.960000 - symbol: Se # 104 coordinates: [ 0.350110120000000, 0.832601580000000, 0.364393600000000 ] mass: 78.960000 - symbol: Se # 105 coordinates: [ 0.061555690000000, 0.914153020000000, 0.581371480000000 ] mass: 78.960000 - symbol: Se # 106 coordinates: [ 0.438444310000000, 0.414153020000000, 0.081371480000000 ] mass: 78.960000 - symbol: Se # 107 coordinates: [ 0.797661100000000, 0.332186860000000, 0.166401390000000 ] mass: 78.960000 - symbol: Se # 108 coordinates: [ 0.203219410000000, 0.001252900000000, 0.834216730000000 ] mass: 78.960000 - symbol: Se # 109 coordinates: [ 0.784530750000000, 0.902825050000000, 0.440120620000000 ] mass: 78.960000 - symbol: Se # 110 coordinates: [ 0.215469250000000, 0.402825050000000, 0.559879380000000 ] mass: 78.960000 - symbol: Se # 111 coordinates: [ 0.796780590000000, 0.501252900000000, 0.165783270000000 ] mass: 78.960000 - symbol: Se # 112 coordinates: [ 0.471922630000000, 0.913216890000000, 0.568996280000000 ] mass: 78.960000 - symbol: Se # 113 coordinates: [ 0.296780590000000, 0.501252900000000, 0.334216730000000 ] mass: 78.960000 - symbol: Se # 114 coordinates: [ 0.545759510000000, 0.250000000000000, 0.910690150000000 ] mass: 78.960000 - symbol: Se # 115 coordinates: [ 0.028077370000000, 0.086783110000000, 0.068996280000000 ] mass: 78.960000 - symbol: Se # 116 coordinates: [ 0.561555690000000, 0.914153020000000, 0.918628520000000 ] mass: 78.960000 - symbol: Se # 117 coordinates: [ 0.649889880000000, 0.332601580000000, 0.635606400000000 ] mass: 78.960000 - symbol: Se # 118 coordinates: [ 0.971922630000000, 0.913216890000000, 0.931003720000000 ] mass: 78.960000 - symbol: Se # 119 coordinates: [ 0.350110120000000, 0.667398420000000, 0.364393600000000 ] mass: 78.960000 - symbol: Se # 120 coordinates: [ 0.149889880000000, 0.332601580000000, 0.864393600000000 ] mass: 78.960000 - symbol: Se # 121 coordinates: [ 0.528077370000000, 0.086783110000000, 0.431003720000000 ] mass: 78.960000 - symbol: Se # 122 coordinates: [ 0.056298760000000, 0.930224340000000, 0.273546650000000 ] mass: 78.960000 - symbol: Se # 123 coordinates: [ 0.693979580000000, 0.750000000000000, 0.954541090000000 ] mass: 78.960000 - symbol: Se # 124 coordinates: [ 0.954240490000000, 0.750000000000000, 0.410690150000000 ] mass: 78.960000 - symbol: Se # 125 coordinates: [ 0.528077370000000, 0.413216890000000, 0.431003720000000 ] mass: 78.960000 - symbol: Se # 126 coordinates: [ 0.149889880000000, 0.167398420000000, 0.864393600000000 ] mass: 78.960000 - symbol: Se # 127 coordinates: [ 0.306020420000000, 0.250000000000000, 0.045458910000000 ] mass: 78.960000 - symbol: Se # 128 coordinates: [ 0.784530750000000, 0.597174950000000, 0.440120620000000 ] mass: 78.960000 - symbol: Se # 129 coordinates: [ 0.649889880000000, 0.167398420000000, 0.635606400000000 ] mass: 78.960000 - symbol: Se # 130 coordinates: [ 0.028077370000000, 0.413216890000000, 0.068996280000000 ] mass: 78.960000 - symbol: Se # 131 coordinates: [ 0.850110120000000, 0.832601580000000, 0.135606400000000 ] mass: 78.960000 - symbol: Se # 132 coordinates: [ 0.202338900000000, 0.667813140000000, 0.833598610000000 ] mass: 78.960000 - symbol: Se # 133 coordinates: [ 0.556298760000000, 0.930224340000000, 0.226453350000000 ] mass: 78.960000 - symbol: Se # 134 coordinates: [ 0.561555690000000, 0.585846980000000, 0.918628520000000 ] mass: 78.960000 - symbol: Se # 135 coordinates: [ 0.943701240000000, 0.069775660000000, 0.726453350000000 ] mass: 78.960000 - symbol: Se # 136 coordinates: [ 0.559538210000000, 0.250000000000000, 0.248876250000000 ] mass: 78.960000 - symbol: Se # 137 coordinates: [ 0.215469250000000, 0.097174950000000, 0.559879380000000 ] mass: 78.960000 - symbol: Se # 138 coordinates: [ 0.471922630000000, 0.586783110000000, 0.568996280000000 ] mass: 78.960000 - symbol: Se # 139 coordinates: [ 0.938444310000000, 0.414153020000000, 0.418628520000000 ] mass: 78.960000 - symbol: Se # 140 coordinates: [ 0.203219410000000, 0.498747100000000, 0.834216730000000 ] mass: 78.960000 - symbol: Se # 141 coordinates: [ 0.284530750000000, 0.902825050000000, 0.059879380000000 ] mass: 78.960000 - symbol: Se # 142 coordinates: [ 0.145113980000000, 0.750000000000000, 0.200575330000000 ] mass: 78.960000 - symbol: Se # 143 coordinates: [ 0.938444310000000, 0.085846980000000, 0.418628520000000 ] mass: 78.960000 - symbol: Se # 144 coordinates: [ 0.850110120000000, 0.667398420000000, 0.135606400000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.072005123550488, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.042006569562838, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.081112591042780 ] # c*unit_cell: lattice: - [ 13.887900620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.805800150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.328542179999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.672959560000000, 0.333566770000000, 0.376007510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.123630780000000, 0.982645950000000, 0.069987780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.412259730000000, 0.155226930000000, 0.579367150000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.912259730000000, 0.155226930000000, 0.920632850000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.107037030000000, 0.488044090000000, 0.439820580000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.621402380000000, 0.669822850000000, 0.114146110000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.172959560000000, 0.166433230000000, 0.123992490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.376369220000000, 0.482645950000000, 0.569987780000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.905594260000000, 0.669617570000000, 0.571908080000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.878597620000000, 0.330177150000000, 0.614146110000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.123630780000000, 0.517354050000000, 0.069987780000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.621402380000000, 0.830177150000000, 0.114146110000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.376369220000000, 0.017354050000000, 0.569987780000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.094405740000000, 0.330382430000000, 0.428091920000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.172959560000000, 0.333566770000000, 0.123992490000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.827040440000000, 0.833566770000000, 0.876007510000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.107037030000000, 0.011955910000000, 0.439820580000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.912259730000000, 0.344773070000000, 0.920632850000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.672959560000000, 0.166433230000000, 0.376007510000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.607037030000000, 0.011955910000000, 0.060179420000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.876369220000000, 0.017354050000000, 0.930012220000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.594405740000000, 0.330382430000000, 0.071908080000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.405594260000000, 0.830382430000000, 0.928091920000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.587740270000000, 0.655226930000000, 0.420632850000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.827040440000000, 0.666433230000000, 0.876007510000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.327040440000000, 0.666433230000000, 0.623992490000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.412259730000000, 0.344773070000000, 0.579367150000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.892962970000000, 0.511955910000000, 0.560179420000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.892962970000000, 0.988044090000000, 0.560179420000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.378597620000000, 0.330177150000000, 0.885853890000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.623630780000000, 0.517354050000000, 0.430012220000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.121402380000000, 0.669822850000000, 0.385853890000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.094405740000000, 0.169617570000000, 0.428091920000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.587740270000000, 0.844773070000000, 0.420632850000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.378597620000000, 0.169822850000000, 0.885853890000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.087740270000000, 0.655226930000000, 0.079367150000000 ] mass: 22.989769 reduced_to: 36 - symbol: Na # 37 coordinates: [ 0.405594260000000, 0.669617570000000, 0.928091920000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.087740270000000, 0.844773070000000, 0.079367150000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.878597620000000, 0.169822850000000, 0.614146110000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.594405740000000, 0.169617570000000, 0.071908080000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 41 coordinates: [ 0.327040440000000, 0.833566770000000, 0.623992490000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.623630780000000, 0.982645950000000, 0.430012220000000 ] mass: 22.989769 reduced_to: 42 - symbol: Na # 43 coordinates: [ 0.392962970000000, 0.511955910000000, 0.939820580000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.905594260000000, 0.830382430000000, 0.571908080000000 ] mass: 22.989769 reduced_to: 44 - symbol: Na # 45 coordinates: [ 0.121402380000000, 0.830177150000000, 0.385853890000000 ] mass: 22.989769 reduced_to: 45 - 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