# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a6f21d8-5869-42f7-a80f-1c3c3903d531/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 Tb5AgS8 / I-4 (82) / materials id 33449](https://mdr.nims.go.jp/datasets/589c4889-d644-4cfd-8072-a2b5521f9d1c) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.094854700000000, 4.094854710000001, 4.135017160000000 ] # a - [ 4.094854700000000, -4.094854710000001, 4.135017160000000 ] # b - [ 4.094854710000001, 4.094854700000000, -4.135017160000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: S # 2 coordinates: [ 0.774743810000000, 0.383432040000000, 0.251787010000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.261422180000000, 0.367044150000000, 0.259493770000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.632955850000000, 0.892449620000000, 0.894378030000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.477043200000000, 0.225256190000000, 0.608688230000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.616567960000000, 0.868354970000000, 0.391311770000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.107550380000000, 0.001928410000000, 0.740506230000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.998071590000000, 0.738577820000000, 0.105621970000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.131645030000000, 0.522956800000000, 0.748212990000000 ] mass: 32.065000 - symbol: Tb # 10 coordinates: [ 0.881237050000000, 0.263680470000000, 0.879907120000000 ] mass: 158.925350 - symbol: Tb # 11 coordinates: [ 0.998670070000000, 0.118762950000000, 0.382443420000000 ] mass: 158.925350 - symbol: Tb # 12 coordinates: [ 0.383773350000000, 0.001329930000000, 0.120092880000000 ] mass: 158.925350 - symbol: Tb # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.736319530000000, 0.616226650000000, 0.617556580000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.000000000149095, 0.122104454497367, 0.120918482476140 ] # a* - [ 0.122104454497367, -0.000000000149095, 0.120918482476140 ] # b* - [ 0.122104454646462, 0.122104454348272, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.189709410000001, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 8.189709410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.270034320000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.430237620000000, 0.821549390000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.682557870000000, 0.576935900000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.576935900000000, 0.317442130000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.678450610000000, 0.930237620000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.321549390000000, 0.069762380000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.817442130000000, 0.923064100000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.423064100000000, 0.682557870000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.569762380000000, 0.178450610000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.930237620000000, 0.321549390000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.182557870000000, 0.076935900000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.076935900000000, 0.817442130000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.178450610000000, 0.430237620000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.821549390000000, 0.569762380000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.317442130000000, 0.423064100000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.923064100000000, 0.182557870000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 18 coordinates: [ 0.069762380000000, 0.678450610000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 10 - symbol: Tb # 19 coordinates: [ 0.631175270000000, 0.248731850000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.751268150000000, 0.631175270000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 20 - symbol: Tb # 21 coordinates: [ 0.368824730000000, 0.751268150000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.748731850000000, 0.868824730000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 24 coordinates: [ 0.131175270000000, 0.748731850000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 25 coordinates: [ 0.251268150000000, 0.131175270000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 20 - symbol: Tb # 26 coordinates: [ 0.868824730000000, 0.251268150000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 28 coordinates: [ 0.248731850000000, 0.368824730000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 23supercell: lattice: - [ 16.379418820000001, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 16.379418820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.270034320000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.215118810000000, 0.410774695000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.715118810000000, 0.410774695000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.215118810000000, 0.910774695000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.715118810000000, 0.910774695000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.341278935000000, 0.288467950000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.841278935000000, 0.288467950000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.341278935000000, 0.788467950000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.841278935000000, 0.788467950000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.288467950000000, 0.158721065000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.788467950000000, 0.158721065000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.288467950000000, 0.658721065000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.788467950000000, 0.658721065000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.339225305000000, 0.465118810000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.839225305000000, 0.465118810000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.339225305000000, 0.965118810000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.839225305000000, 0.965118810000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.160774695000000, 0.034881190000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.660774695000000, 0.034881190000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.160774695000000, 0.534881190000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.660774695000000, 0.534881190000000, 0.546805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.408721065000000, 0.461532050000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.908721065000000, 0.461532050000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.408721065000000, 0.961532050000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.908721065000000, 0.961532050000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.211532050000000, 0.341278935000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.711532050000000, 0.341278935000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.211532050000000, 0.841278935000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.711532050000000, 0.841278935000000, 0.315513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.284881190000000, 0.089225305000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.784881190000000, 0.089225305000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.284881190000000, 0.589225305000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.784881190000000, 0.589225305000000, 0.953194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.465118810000000, 0.160774695000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.965118810000000, 0.160774695000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.465118810000000, 0.660774695000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 44 coordinates: [ 0.965118810000000, 0.660774695000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 45 coordinates: [ 0.091278935000000, 0.038467950000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 46 coordinates: [ 0.591278935000000, 0.038467950000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 47 coordinates: [ 0.091278935000000, 0.538467950000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 48 coordinates: [ 0.591278935000000, 0.538467950000000, 0.184486280000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 49 coordinates: [ 0.038467950000000, 0.408721065000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 50 coordinates: [ 0.538467950000000, 0.408721065000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 51 coordinates: [ 0.038467950000000, 0.908721065000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 52 coordinates: [ 0.538467950000000, 0.908721065000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 53 coordinates: [ 0.089225305000000, 0.215118810000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 54 coordinates: [ 0.589225305000000, 0.215118810000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 55 coordinates: [ 0.089225305000000, 0.715118810000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 56 coordinates: [ 0.589225305000000, 0.715118810000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 57 coordinates: [ 0.410774695000000, 0.284881190000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 58 coordinates: [ 0.910774695000000, 0.284881190000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.410774695000000, 0.784881190000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.910774695000000, 0.784881190000000, 0.046805580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.158721065000000, 0.211532050000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 62 coordinates: [ 0.658721065000000, 0.211532050000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 63 coordinates: [ 0.158721065000000, 0.711532050000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 64 coordinates: [ 0.658721065000000, 0.711532050000000, 0.684486280000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 65 coordinates: [ 0.461532050000000, 0.091278935000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 66 coordinates: [ 0.961532050000000, 0.091278935000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 67 coordinates: [ 0.461532050000000, 0.591278935000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 68 coordinates: [ 0.961532050000000, 0.591278935000000, 0.815513720000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 69 coordinates: [ 0.034881190000000, 0.339225305000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 70 coordinates: [ 0.534881190000000, 0.339225305000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 71 coordinates: [ 0.034881190000000, 0.839225305000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 72 coordinates: [ 0.534881190000000, 0.839225305000000, 0.453194420000000 ] mass: 32.065000 reduced_to: 37 - symbol: Tb # 73 coordinates: [ 0.315587635000000, 0.124365925000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 74 coordinates: [ 0.815587635000000, 0.124365925000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 75 coordinates: [ 0.315587635000000, 0.624365925000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 76 coordinates: [ 0.815587635000000, 0.624365925000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 77 coordinates: [ 0.375634075000000, 0.315587635000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 78 coordinates: [ 0.875634075000000, 0.315587635000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 79 coordinates: [ 0.375634075000000, 0.815587635000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 80 coordinates: [ 0.875634075000000, 0.815587635000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 81 coordinates: [ 0.184412365000000, 0.375634075000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 82 coordinates: [ 0.684412365000000, 0.375634075000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 83 coordinates: [ 0.184412365000000, 0.875634075000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 84 coordinates: [ 0.684412365000000, 0.875634075000000, 0.632505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 89 coordinates: [ 0.374365925000000, 0.434412365000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 90 coordinates: [ 0.874365925000000, 0.434412365000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 91 coordinates: [ 0.374365925000000, 0.934412365000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 92 coordinates: [ 0.874365925000000, 0.934412365000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 93 coordinates: [ 0.065587635000000, 0.374365925000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 94 coordinates: [ 0.565587635000000, 0.374365925000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 95 coordinates: [ 0.065587635000000, 0.874365925000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 96 coordinates: [ 0.565587635000000, 0.874365925000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 97 coordinates: [ 0.125634075000000, 0.065587635000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 98 coordinates: [ 0.625634075000000, 0.065587635000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 99 coordinates: [ 0.125634075000000, 0.565587635000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 100 coordinates: [ 0.625634075000000, 0.565587635000000, 0.867494800000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 101 coordinates: [ 0.434412365000000, 0.125634075000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 102 coordinates: [ 0.934412365000000, 0.125634075000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 103 coordinates: [ 0.434412365000000, 0.625634075000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 104 coordinates: [ 0.934412365000000, 0.625634075000000, 0.132505200000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 109 coordinates: [ 0.124365925000000, 0.184412365000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 110 coordinates: [ 0.624365925000000, 0.184412365000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 111 coordinates: [ 0.124365925000000, 0.684412365000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 112 coordinates: [ 0.624365925000000, 0.684412365000000, 0.367494800000000 ] mass: 158.925350 reduced_to: 89born_effective_charge:- # 1 (Ag) - 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