# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/602c2c81-c50c-4744-ba19-d726c63c84f3/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 Tb14(PbSe8)3 / C2 (5) / materials id 676110](https://mdr.nims.go.jp/datasets/7b1d5b75-457e-4d87-87e6-30e438f00e3f) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.123219935000000, -4.318016640000000, 0.000717820000000 ] # a - [ 6.123219935000000, 4.318016640000000, 0.000717820000000 ] # b - [ 6.112318660000000, 0.000000000000000, 18.420436830000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.831493530000000, 0.835239050000000, 0.712883220000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.038718560000000, 0.540272560000000, 0.539138930000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.507388570000000, 0.504763270000000, 0.370161520000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.495236730000000, 0.492611430000000, 0.629838480000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.709916090000000, 0.208731670000000, 0.197699520000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.169542040000000, 0.181130480000000, 0.038885320000000 ] mass: 158.925350 - symbol: Tb # 7 coordinates: [ 0.459727440000000, 0.961281440000000, 0.460861070000000 ] mass: 158.925350 - symbol: Tb # 8 coordinates: [ 0.164760950000000, 0.168506470000000, 0.287116780000000 ] mass: 158.925350 - symbol: Tb # 9 coordinates: [ 0.381050220000000, 0.869906140000000, 0.878163230000000 ] mass: 158.925350 - symbol: Tb # 10 coordinates: [ 0.544595090000000, 0.794119290000000, 0.162194820000000 ] mass: 158.925350 - symbol: Tb # 11 coordinates: [ 0.130093860000000, 0.618949780000000, 0.121836770000000 ] mass: 158.925350 - symbol: Tb # 12 coordinates: [ 0.818869520000000, 0.830457960000000, 0.961114680000000 ] mass: 158.925350 - symbol: Tb # 13 coordinates: [ 0.205880710000000, 0.455404910000000, 0.837805180000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.791268330000000, 0.290083910000000, 0.802300480000000 ] mass: 158.925350 - symbol: Pb # 15 coordinates: [ 0.876840700000000, 0.123159300000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.289128430000000, 0.041412150000000, 0.668426740000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.958587850000000, 0.710871570000000, 0.331573260000000 ] mass: 207.200000 - symbol: Se # 18 coordinates: [ 0.190259670000000, 0.817299350000000, 0.583147820000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.688559560000000, 0.816787800000000, 0.588578860000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.850841080000000, 0.496980680000000, 0.244858430000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.365766740000000, 0.496413060000000, 0.244991280000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.704993120000000, 0.574919420000000, 0.468121230000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.183212200000000, 0.311440440000000, 0.411421140000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.875506850000000, 0.243000290000000, 0.637339350000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.512708950000000, 0.168183510000000, 0.919103400000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.091876050000000, 0.458245410000000, 0.705719080000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.756999710000000, 0.124493150000000, 0.362660650000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.101779150000000, 0.956197030000000, 0.195673440000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.425080580000000, 0.295006880000000, 0.531878770000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.031586800000000, 0.159424000000000, 0.916651120000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.384087060000000, 0.230982380000000, 0.132905050000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.840576000000000, 0.968413200000000, 0.083348880000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.541754590000000, 0.908123950000000, 0.294280920000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.420104090000000, 0.797734850000000, 0.034840640000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.182700650000000, 0.809740330000000, 0.416852180000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.043802970000000, 0.898220850000000, 0.804326560000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.503586940000000, 0.634233260000000, 0.755008720000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.202265150000000, 0.579895910000000, 0.965159360000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.831816490000000, 0.487291050000000, 0.080896600000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.769017620000000, 0.615912940000000, 0.867094950000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.503019320000000, 0.149158920000000, 0.755141570000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.081659560772475, -0.115793903008211, -0.027096494056216 ] # a* - [ 0.081659560772475, 0.115793903008211, -0.027096494056216 ] # b* - [ -0.000006364329625, 0.000000000000000, 0.054289640904826 ] # c*unit_cell: lattice: - [ 12.246439870000000, 0.000000000000000, 0.001435640000000 ] # a - [ 0.000000000000000, 8.636033279999999, 0.000000000000000 ] # b - [ 6.112318660000000, 0.000000000000000, 18.420436830000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.333366290000000, 0.501872760000000, 0.712883220000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.289495560000000, 0.250777000000000, 0.539138930000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.006075920000000, 0.498687350000000, 0.370161520000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.993924080000000, 0.498687350000000, 0.629838480000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.959323880000000, 0.249407790000000, 0.197699520000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.175336260000000, 0.005794220000000, 0.038885320000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.210504440000000, 0.750777000000000, 0.460861070000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.166633710000000, 0.001872760000000, 0.287116780000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 9 coordinates: [ 0.625478180000000, 0.244427960000000, 0.878163230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.669357190000000, 0.124762100000000, 0.162194820000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.374521820000000, 0.244427960000000, 0.121836770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.324663740000000, 0.505794220000000, 0.961114680000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.330642810000000, 0.124762100000000, 0.837805180000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.540676120000000, 0.749407790000000, 0.802300480000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.833366290000000, 0.001872760000000, 0.712883220000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.789495560000000, 0.750777000000000, 0.539138930000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 17 coordinates: [ 0.506075920000000, 0.998687350000000, 0.370161520000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 18 coordinates: [ 0.493924080000000, 0.998687350000000, 0.629838480000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 19 coordinates: [ 0.459323880000000, 0.749407790000000, 0.197699520000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 20 coordinates: [ 0.675336260000000, 0.505794220000000, 0.038885320000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 21 coordinates: [ 0.710504440000000, 0.250777000000000, 0.460861070000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 22 coordinates: [ 0.666633710000000, 0.501872760000000, 0.287116780000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 23 coordinates: [ 0.125478180000000, 0.744427960000000, 0.878163230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 24 coordinates: [ 0.169357190000000, 0.624762100000000, 0.162194820000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 25 coordinates: [ 0.874521820000000, 0.744427960000000, 0.121836770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 26 coordinates: [ 0.824663740000000, 0.005794220000000, 0.961114680000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 27 coordinates: [ 0.830642810000000, 0.624762100000000, 0.837805180000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 28 coordinates: [ 0.040676120000000, 0.249407790000000, 0.802300480000000 ] mass: 158.925350 reduced_to: 14 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.123159300000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.665270290000000, 0.376141860000000, 0.668426740000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.334729710000000, 0.376141860000000, 0.331573260000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.623159300000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.165270290000000, 0.876141860000000, 0.668426740000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 34 coordinates: [ 0.834729710000000, 0.876141860000000, 0.331573260000000 ] mass: 207.200000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.003779510000000, 0.813519840000000, 0.583147820000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.252673680000000, 0.564114120000000, 0.588578860000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.173910880000000, 0.323069800000000, 0.244858430000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.431089900000000, 0.065323160000000, 0.244991280000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.139956270000000, 0.434963150000000, 0.468121230000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.247326320000000, 0.064114120000000, 0.411421140000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.059253570000000, 0.183746720000000, 0.637339350000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.340446230000000, 0.827737280000000, 0.919103400000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.775060730000000, 0.683184680000000, 0.705719080000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.940746430000000, 0.183746720000000, 0.362660650000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.528988090000000, 0.427208940000000, 0.195673440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.860043730000000, 0.434963150000000, 0.531878770000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.095505400000000, 0.063918600000000, 0.916651120000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.307534720000000, 0.923447660000000, 0.132905050000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.404494600000000, 0.563918600000000, 0.083348880000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.224939270000000, 0.683184680000000, 0.294280920000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.608919470000000, 0.188815380000000, 0.034840640000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.496220490000000, 0.313519840000000, 0.416852180000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.471011910000000, 0.427208940000000, 0.804326560000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.568910100000000, 0.065323160000000, 0.755008720000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.391080530000000, 0.188815380000000, 0.965159360000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.159553770000000, 0.327737280000000, 0.080896600000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.692465280000000, 0.923447660000000, 0.867094950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.326089120000000, 0.823069800000000, 0.755141570000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.503779510000000, 0.313519840000000, 0.583147820000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 60 coordinates: [ 0.752673680000000, 0.064114120000000, 0.588578860000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 61 coordinates: [ 0.673910880000000, 0.823069800000000, 0.244858430000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.931089900000000, 0.565323160000000, 0.244991280000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 63 coordinates: [ 0.639956270000000, 0.934963150000000, 0.468121230000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 64 coordinates: [ 0.747326320000000, 0.564114120000000, 0.411421140000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 65 coordinates: [ 0.559253570000000, 0.683746720000000, 0.637339350000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 66 coordinates: [ 0.840446230000000, 0.327737280000000, 0.919103400000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 67 coordinates: [ 0.275060730000000, 0.183184680000000, 0.705719080000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 68 coordinates: [ 0.440746430000000, 0.683746720000000, 0.362660650000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 69 coordinates: [ 0.028988090000000, 0.927208940000000, 0.195673440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 70 coordinates: [ 0.360043730000000, 0.934963150000000, 0.531878770000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 71 coordinates: [ 0.595505400000000, 0.563918600000000, 0.916651120000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 72 coordinates: [ 0.807534720000000, 0.423447660000000, 0.132905050000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 73 coordinates: [ 0.904494600000000, 0.063918600000000, 0.083348880000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.724939270000000, 0.183184680000000, 0.294280920000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 75 coordinates: [ 0.108919470000000, 0.688815380000000, 0.034840640000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 76 coordinates: [ 0.996220490000000, 0.813519840000000, 0.416852180000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 77 coordinates: [ 0.971011910000000, 0.927208940000000, 0.804326560000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.068910100000000, 0.565323160000000, 0.755008720000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 79 coordinates: [ 0.891080530000000, 0.688815380000000, 0.965159360000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.659553770000000, 0.827737280000000, 0.080896600000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 81 coordinates: [ 0.192465280000000, 0.423447660000000, 0.867094950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 82 coordinates: [ 0.826089120000000, 0.323069800000000, 0.755141570000000 ] mass: 78.960000 reduced_to: 58supercell: lattice: - [ 12.246439870000000, 0.000000000000000, 0.001435640000000 ] # a - [ 0.000000000000000, 8.636033279999999, 0.000000000000000 ] # b - [ 6.112318660000000, 0.000000000000000, 18.420436830000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.333366290000000, 0.501872760000000, 0.712883220000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.289495560000000, 0.250777000000000, 0.539138930000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.006075920000000, 0.498687350000000, 0.370161520000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.993924080000000, 0.498687350000000, 0.629838480000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.959323880000000, 0.249407790000000, 0.197699520000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.175336260000000, 0.005794220000000, 0.038885320000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.210504440000000, 0.750777000000000, 0.460861070000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.166633710000000, 0.001872760000000, 0.287116780000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 9 coordinates: [ 0.625478180000000, 0.244427960000000, 0.878163230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.669357190000000, 0.124762100000000, 0.162194820000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.374521820000000, 0.244427960000000, 0.121836770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.324663740000000, 0.505794220000000, 0.961114680000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.330642810000000, 0.124762100000000, 0.837805180000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.540676120000000, 0.749407790000000, 0.802300480000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.833366290000000, 0.001872760000000, 0.712883220000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.789495560000000, 0.750777000000000, 0.539138930000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 17 coordinates: [ 0.506075920000000, 0.998687350000000, 0.370161520000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 18 coordinates: [ 0.493924080000000, 0.998687350000000, 0.629838480000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 19 coordinates: [ 0.459323880000000, 0.749407790000000, 0.197699520000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 20 coordinates: [ 0.675336260000000, 0.505794220000000, 0.038885320000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 21 coordinates: [ 0.710504440000000, 0.250777000000000, 0.460861070000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 22 coordinates: [ 0.666633710000000, 0.501872760000000, 0.287116780000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 23 coordinates: [ 0.125478180000000, 0.744427960000000, 0.878163230000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 24 coordinates: [ 0.169357190000000, 0.624762100000000, 0.162194820000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 25 coordinates: [ 0.874521820000000, 0.744427960000000, 0.121836770000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 26 coordinates: [ 0.824663740000000, 0.005794220000000, 0.961114680000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 27 coordinates: [ 0.830642810000000, 0.624762100000000, 0.837805180000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 28 coordinates: [ 0.040676120000000, 0.249407790000000, 0.802300480000000 ] mass: 158.925350 reduced_to: 14 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.123159300000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.665270290000000, 0.376141860000000, 0.668426740000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.334729710000000, 0.376141860000000, 0.331573260000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.623159300000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.165270290000000, 0.876141860000000, 0.668426740000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 34 coordinates: [ 0.834729710000000, 0.876141860000000, 0.331573260000000 ] mass: 207.200000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.003779510000000, 0.813519840000000, 0.583147820000000 ] mass: 78.960000 reduced_to: 35 - 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