# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/275938f0-a110-4547-ab35-499814ab5ece/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 Tb2S3 / I-42d (122) / materials id 673644](https://mdr.nims.go.jp/datasets/f0549bcc-224d-4538-8979-72a47a0285b8) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.106521125000000, 4.106521125000000, 12.302615944999999 ] # a - [ 4.106521125000000, -4.106521125000000, 12.302615944999999 ] # b - [ 4.106521125000000, 4.106521125000000, -12.302615944999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.718308520000000, 0.596403490000000, 0.393525970000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.202877520000000, 0.324782550000000, 0.606474030000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.416074970000000, 0.916074970000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.993140030000000, 0.625000000000000, 0.868140030000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.031691480000000, 0.925217450000000, 0.378094970000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.333925030000000, 0.333925030000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 7 coordinates: [ 0.547122480000000, 0.653596510000000, 0.621905030000000 ] mass: 158.925350 - symbol: Tb # 8 coordinates: [ 0.756859970000000, 0.125000000000000, 0.131859970000000 ] mass: 158.925350 - symbol: Tb # 9 coordinates: [ 0.346403490000000, 0.968308520000000, 0.893525970000000 ] mass: 158.925350 - symbol: Tb # 10 coordinates: [ 0.375000000000000, 0.243140030000000, 0.368140030000000 ] mass: 158.925350 - symbol: Tb # 11 coordinates: [ 0.666074970000000, 0.666074970000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.006859970000000, 0.631859970000000 ] mass: 158.925350 - symbol: Tb # 13 coordinates: [ 0.074782550000000, 0.452877520000000, 0.106474030000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.083925030000000, 0.583925030000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 15 coordinates: [ 0.675217450000000, 0.281691480000000, 0.878094970000000 ] mass: 158.925350 - symbol: Tb # 16 coordinates: [ 0.403596510000000, 0.797122480000000, 0.121905030000000 ] mass: 158.925350 - symbol: S # 17 coordinates: [ 0.504717460000000, 0.257404000000000, 0.895586340000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.714715510000000, 0.822648770000000, 0.746227120000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.361817660000000, 0.609131120000000, 0.104413660000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.245282540000000, 0.640868880000000, 0.252686540000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.388182340000000, 0.992596000000000, 0.747313460000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.673578350000000, 0.427351230000000, 0.392066740000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.076421650000000, 0.968488390000000, 0.253772880000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.845626830000000, 0.593517260000000, 0.906970290000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.035284490000000, 0.281511610000000, 0.607933260000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.061343460000000, 0.154373170000000, 0.747890430000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.686546970000000, 0.938656540000000, 0.093029710000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.572648770000000, 0.964715510000000, 0.246227120000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.718488390000000, 0.326421650000000, 0.753772880000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.007404000000000, 0.754717460000000, 0.395586340000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.406482740000000, 0.313453030000000, 0.252109570000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.177351230000000, 0.923578350000000, 0.892066740000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.359131120000000, 0.611817660000000, 0.604413660000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.390868880000000, 0.495282540000000, 0.752686540000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.031511610000000, 0.285284490000000, 0.107933260000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.904373170000000, 0.311343460000000, 0.247890430000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.063453030000000, 0.656482740000000, 0.752109570000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.742596000000000, 0.638182340000000, 0.247313460000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.343517260000000, 0.095626830000000, 0.406970290000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.688656540000000, 0.936546970000000, 0.593029710000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.121757561882748, 0.040641762876716 ] # a* - [ 0.121757561882748, 0.000000000000000, 0.040641762876716 ] # b* - [ 0.121757561882748, 0.121757561882748, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.213042250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.213042250000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.605231889999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.135810470000000, 0.257715500000000, 0.460593020000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.864189530000000, 0.742284500000000, 0.460593020000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916074970000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.750000000000000, 0.118140030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.135810470000000, 0.242284500000000, 0.789406980000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833925030000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.864189530000000, 0.757715500000000, 0.789406980000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.250000000000000, 0.881859970000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 9 coordinates: [ 0.257715500000000, 0.635810470000000, 0.710593020000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.618140030000000, 0.750000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666074970000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.381859970000000, 0.250000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.742284500000000, 0.364189530000000, 0.710593020000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583925030000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.742284500000000, 0.135810470000000, 0.539406980000000 ] mass: 158.925350 reduced_to: 15 - symbol: Tb # 16 coordinates: [ 0.257715500000000, 0.864189530000000, 0.539406980000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.635810470000000, 0.757715500000000, 0.960593020000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 18 coordinates: [ 0.364189530000000, 0.242284500000000, 0.960593020000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416074970000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 20 coordinates: [ 0.250000000000000, 0.618140030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 21 coordinates: [ 0.635810470000000, 0.742284500000000, 0.289406980000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333925030000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 23 coordinates: [ 0.364189530000000, 0.257715500000000, 0.289406980000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 24 coordinates: [ 0.750000000000000, 0.381859970000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 25 coordinates: [ 0.757715500000000, 0.135810470000000, 0.210593020000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 26 coordinates: [ 0.118140030000000, 0.250000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166074970000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 28 coordinates: [ 0.881859970000000, 0.750000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 29 coordinates: [ 0.242284500000000, 0.864189530000000, 0.210593020000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083925030000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 31 coordinates: [ 0.242284500000000, 0.635810470000000, 0.039406980000000 ] mass: 158.925350 reduced_to: 15 - symbol: Tb # 32 coordinates: [ 0.757715500000000, 0.364189530000000, 0.039406980000000 ] mass: 158.925350 reduced_to: 16 - symbol: S # 33 coordinates: [ 0.324136440000000, 0.571449900000000, 0.933267560000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.927080190000000, 0.819146930000000, 0.895568580000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.675863560000000, 0.428550100000000, 0.933267560000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.824136440000000, 0.428550100000000, 0.816732440000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.175863560000000, 0.571449900000000, 0.816732440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.572919810000000, 0.819146930000000, 0.854431420000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.072919810000000, 0.180853070000000, 0.895568580000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.827430360000000, 0.079539930000000, 0.766086900000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.427080190000000, 0.180853070000000, 0.854431420000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.420460070000000, 0.327430360000000, 0.733913100000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.172569640000000, 0.920460070000000, 0.766086900000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.319146930000000, 0.927080190000000, 0.645568580000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.680853070000000, 0.072919810000000, 0.645568580000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.071449900000000, 0.324136440000000, 0.683267560000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.579539930000000, 0.672569640000000, 0.733913100000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.319146930000000, 0.572919810000000, 0.604431420000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.928550100000000, 0.675863560000000, 0.683267560000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.928550100000000, 0.824136440000000, 0.566732440000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.680853070000000, 0.427080190000000, 0.604431420000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.827430360000000, 0.420460070000000, 0.483913100000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.172569640000000, 0.579539930000000, 0.483913100000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.071449900000000, 0.175863560000000, 0.566732440000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.579539930000000, 0.827430360000000, 0.516086900000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.420460070000000, 0.172569640000000, 0.516086900000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.824136440000000, 0.071449900000000, 0.433267560000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.427080190000000, 0.319146930000000, 0.395568580000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 59 coordinates: [ 0.175863560000000, 0.928550100000000, 0.433267560000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 60 coordinates: [ 0.324136440000000, 0.928550100000000, 0.316732440000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 61 coordinates: [ 0.675863560000000, 0.071449900000000, 0.316732440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.072919810000000, 0.319146930000000, 0.354431420000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.572919810000000, 0.680853070000000, 0.395568580000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.327430360000000, 0.579539930000000, 0.266086900000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.927080190000000, 0.680853070000000, 0.354431420000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.920460070000000, 0.827430360000000, 0.233913100000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.672569640000000, 0.420460070000000, 0.266086900000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.819146930000000, 0.427080190000000, 0.145568580000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.180853070000000, 0.572919810000000, 0.145568580000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.571449900000000, 0.824136440000000, 0.183267560000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.079539930000000, 0.172569640000000, 0.233913100000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.819146930000000, 0.072919810000000, 0.104431420000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 73 coordinates: [ 0.428550100000000, 0.175863560000000, 0.183267560000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.428550100000000, 0.324136440000000, 0.066732440000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 75 coordinates: [ 0.180853070000000, 0.927080190000000, 0.104431420000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 76 coordinates: [ 0.327430360000000, 0.920460070000000, 0.983913100000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 77 coordinates: [ 0.672569640000000, 0.079539930000000, 0.983913100000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.571449900000000, 0.675863560000000, 0.066732440000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 79 coordinates: [ 0.079539930000000, 0.327430360000000, 0.016086900000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 80 coordinates: [ 0.920460070000000, 0.672569640000000, 0.016086900000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 8.213042250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.213042250000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.605231889999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.135810470000000, 0.257715500000000, 0.460593020000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.864189530000000, 0.742284500000000, 0.460593020000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916074970000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.750000000000000, 0.118140030000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.135810470000000, 0.242284500000000, 0.789406980000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833925030000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.864189530000000, 0.757715500000000, 0.789406980000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.250000000000000, 0.881859970000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 9 coordinates: [ 0.257715500000000, 0.635810470000000, 0.710593020000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.618140030000000, 0.750000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666074970000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.381859970000000, 0.250000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.742284500000000, 0.364189530000000, 0.710593020000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583925030000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.742284500000000, 0.135810470000000, 0.539406980000000 ] mass: 158.925350 reduced_to: 15 - symbol: Tb # 16 coordinates: [ 0.257715500000000, 0.864189530000000, 0.539406980000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.635810470000000, 0.757715500000000, 0.960593020000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 18 coordinates: [ 0.364189530000000, 0.242284500000000, 0.960593020000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416074970000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 20 coordinates: [ 0.250000000000000, 0.618140030000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 21 coordinates: [ 0.635810470000000, 0.742284500000000, 0.289406980000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333925030000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 23 coordinates: [ 0.364189530000000, 0.257715500000000, 0.289406980000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 24 coordinates: [ 0.750000000000000, 0.381859970000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 25 coordinates: [ 0.757715500000000, 0.135810470000000, 0.210593020000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 26 coordinates: [ 0.118140030000000, 0.250000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166074970000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 28 coordinates: [ 0.881859970000000, 0.750000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 29 coordinates: [ 0.242284500000000, 0.864189530000000, 0.210593020000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083925030000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 31 coordinates: [ 0.242284500000000, 0.635810470000000, 0.039406980000000 ] mass: 158.925350 reduced_to: 15 - symbol: Tb # 32 coordinates: [ 0.757715500000000, 0.364189530000000, 0.039406980000000 ] mass: 158.925350 reduced_to: 16 - symbol: S # 33 coordinates: [ 0.324136440000000, 0.571449900000000, 0.933267560000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.927080190000000, 0.819146930000000, 0.895568580000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.675863560000000, 0.428550100000000, 0.933267560000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.824136440000000, 0.428550100000000, 0.816732440000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.175863560000000, 0.571449900000000, 0.816732440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.572919810000000, 0.819146930000000, 0.854431420000000 ] mass: 32.065000 reduced_to: 38 - 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