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246 lines
31 KiB
Text
246 lines
31 KiB
Text
# Element-specific parameters in tight-binding Hamiltonians
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# Table S31: Element-specific parameters employed in GFN-xTB:
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# Atomic Hubbard parameter (eta), its charge derivative (gamma), the exponential scaling parameter alpha
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# and Zeff (both entering the repulsion potential), the polynomial scaling parameters kpoly,
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# the shell-specific scaling parameters of the Hubbard parameter kappa, the atomic level energies (H) and the
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# corresponding Slater exponents zeta.
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#
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# element eta gamma alpha Zeff level kpoly kappa Hl / eV zeta
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#
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H 0.470099 0.0 2.209700 1.116244 1s 0.0 0.0 -10.923452 1.207940
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2s 0.0 0.0 -2.171902 1.993207
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He 1.441379 1.500000 1.382907 0.440231 1s 8.084149 0.0 -22.121015 2.133698
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Li 0.205342 1.027370 0.671797 2.747587 2s -4.102845 0.0 -7.270105 0.743881
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2p 9.259276 -0.772012 -4.609277 0.541917
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Be 0.274022 0.900554 0.865377 4.076830 2s -12.991482 0.0 -9.541494 0.876888
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2p -1.308797 1.113005 -5.812621 1.104598
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B 0.340530 1.300000 1.093544 4.458376 2s -7.088823 0.0 -12.497913 1.667617
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2p 0.655877 0.165643 -7.604923 1.495078
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C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324
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2p 0.812216 -0.471181 -10.052785 1.832096
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N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067
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2p -1.428367 0.315090 -12.889326 2.113682
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O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365
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2p -4.453341 0.374608 -17.886554 2.153060
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F 0.788194 1.615037 2.507078 6.931741 2s -3.921613 0.0 -24.776175 2.968015
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2p -11.422491 -0.827352 -17.274415 2.256959
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Ne 0.612878 1.600000 3.038727 9.102523 2s -2.115896 0.0 -31.167487 3.200000
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2p -15.124326 -3.892542 -18.268975 2.294365
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3d 0.0 0.0 1.487984 2.684436
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Na 0.146475 1.200000 0.678744 9.192606 2s 7.549004 0.0 -5.425941 0.566702
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2p 13.576090 -4.545627 -2.970587 0.391147
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Mg 0.332890 1.100000 0.796201 12.176772 2s -18.095421 0.0 -10.585393 0.947394
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2p 21.451533 1.823758 -2.983087 0.538324
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Al 0.221658 1.200000 0.929219 16.283595 3s -21.085827 0.0 -12.916245 1.497753
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3p 24.805127 0.503564 -3.441043 1.232966
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3d 26.405814 0.0 -1.751415 0.606937
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Si 0.438331 1.500000 0.948165 16.898359 3s -14.201582 0.0 -14.506128 1.521960
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3p -3.893343 -5.925834 -7.557337 1.609138
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3d 25.499221 0.0 -2.508113 1.168971
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P 0.798319 1.500000 1.067197 15.249559 3s -16.118985 0.0 -18.865587 1.993165
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3p -2.241189 -2.530875 -9.386464 1.826973
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3d 30.984577 0.0 -0.673989 1.293345
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S 0.643959 1.500000 1.200803 15.100323 3s -16.989922 0.0 -23.819013 2.506934
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3p -6.067779 -1.678147 -12.120136 1.992775
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3d 16.248395 0.0 -1.711261 1.964867
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Cl 0.519712 1.000000 1.404155 17.000000 3s -9.341919 0.0 -24.452163 2.847946
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3p -8.499805 -4.481841 -12.883714 2.077534
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3d 13.088867 0.0 -1.190095 1.932463
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Ar 0.529906 0.829312 1.323756 17.153132 3s -0.082808 0.0 -31.395427 3.502323
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3p -9.217948 -1.450000 -17.412901 2.287983
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3d 12.204172 0.0 -1.119399 1.761181
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K 0.114358 0.732923 0.581529 20.831436 4s 12.482844 0.0 -5.815562 0.841791
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4p 22.323655 -5.332978 -3.747255 0.771618
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Ca 0.134187 1.116963 0.665588 19.840212 4s -11.421376 0.0 -7.979180 1.321845
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4p 14.628284 11.522018 -2.517008 0.734954
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3d 10.129602 0.0 -2.752355 0.947032
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Sc 0.778545 1.000000 0.841357 18.676202 3d -36.027863 -5.934820 -7.172021 2.200000
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4s 9.522966 0.0 -9.632943 1.532191
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4p 44.183320 -2.000000 -0.696628 1.017366
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Ti 1.044998 0.739203 0.828638 17.084130 3d -24.908650 -7.388986 -7.617343 1.941479
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4s 24.879987 0.0 -7.948161 1.477526
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4p 18.910954 -1.500000 -0.902143 1.063921
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V 0.985157 0.800000 1.061627 22.352532 3d -29.197847 -5.229338 -6.677563 1.812440
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4s -5.301066 0.0 -9.000000 1.345487
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4p 22.945047 -2.000000 -0.108008 1.100000
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Cr 0.468100 0.800000 0.997051 22.873486 3d -22.608167 0.786859 -7.357172 1.915482
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4s -2.432193 0.0 -7.024438 1.241910
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4p 11.274054 -2.500000 -3.933133 1.130000
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Mn 0.609868 0.300000 1.019783 24.160655 3d -25.016650 10.544199 -8.558648 2.016302
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4s 1.025345 0.0 -6.149482 1.882798
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4p 1.834626 -2.500000 -4.360801 1.270000
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Fe 0.900000 0.500000 1.137174 25.983149 3d -22.920815 1.018896 -9.705009 2.264485
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4s -2.182723 0.0 -6.617863 1.382959
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4p 11.769535 -2.000000 -4.595985 1.300000
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Co 0.426680 0.300000 1.188538 27.169215 3d -21.678930 0.222849 -10.285239 2.279966
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4s 0.815250 0.0 -4.593686 1.925082
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4p 15.765732 -2.000000 -3.855768 1.350000
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Ni 0.367019 1.000000 1.399197 23.396999 3d -26.348820 1.282426 -10.841022 2.356745
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4s 15.160508 0.0 -8.687611 1.532263
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4p 15.782685 -2.000000 -3.332933 1.350000
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Cu 0.260192 0.237602 1.199230 29.000000 3d -21.142399 -1.290373 -11.114050 2.598287
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4s -3.590501 0.0 -8.373193 1.583677
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4p 7.413473 0.0 -4.419045 1.350000
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Zn 0.209459 1.400000 1.145056 31.185765 4s -15.535695 0.0 -11.263459 1.722526
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4p 4.061664 0.200991 -4.666731 1.061945
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Ga 0.193302 1.400000 1.047536 33.128619 4s -14.584657 0.0 -13.273222 1.992354
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4p 9.375082 -2.021175 -4.859478 1.482052
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4d 19.671655 1.000000 -2.245112 0.712761
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Ge 0.800000 1.400000 1.129480 35.493164 4s -12.195371 0.0 -12.558286 2.172951
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4p -11.374296 -7.631942 -8.035796 1.794495
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4d 9.364108 -1.300000 -2.752271 0.769997
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As 0.732367 1.300000 1.233641 36.125762 4s -17.489686 0.0 -17.515251 2.265106
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4p -6.747956 -0.335509 -8.272706 1.986411
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4d 17.858510 -1.000000 -1.245776 1.113511
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Se 0.714534 1.300000 1.270088 32.148852 4s -14.852299 0.0 -23.000000 3.044672
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4p -9.863477 -3.213580 -10.398968 2.098532
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4d 9.556181 -2.500000 -0.821804 1.863317
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Br 0.732530 -0.500000 1.153580 35.000000 4s -17.815502 0.0 -19.875752 2.886237
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4p -14.058044 -1.440020 -12.818655 2.190987
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4d 5.468245 -1.000000 -3.348113 1.789395
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Kr 0.820312 1.000000 1.335287 36.000000 4s -25.437273 0.0 -20.280017 2.828105
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4p -12.813227 -3.743296 -15.200155 1.965472
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4d 10.440712 0.0 -4.253986 1.512609
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Rb 0.075735 1.500000 0.554032 39.653032 5s -7.450752 0.0 -7.616948 0.809529
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5p 16.670533 -5.181667 -4.369842 0.950253
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Sr 0.122861 1.300000 0.657904 38.924904 5s -6.087125 0.0 -6.840171 1.458742
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5p 2.115262 -8.003590 -3.338573 0.730658
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4d 17.076466 0.0 -1.715680 1.028147
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Y 0.351290 1.400000 0.760144 39.000000 4d -28.061976 -4.159186 -5.731066 2.300000
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5s 10.950764 0.0 -8.748292 1.593058
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5p 45.679760 -0.800000 -0.838555 1.170000
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Zr 0.168219 0.581478 0.739520 36.521516 4d -22.240873 0.337914 -6.771010 2.175661
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5s 44.110231 0.0 -3.979156 1.665905
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5p 25.863572 -2.500000 -3.954049 1.230000
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Nb 0.175875 0.280147 0.895357 40.803132 4d -25.998052 0.638436 -9.245726 2.092288
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5s 15.379439 0.0 -9.268975 1.459971
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5p 30.159730 -2.000000 -1.348707 1.200000
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Mo 0.384677 0.041052 0.944064 41.939347 4d -22.556077 -3.426221 -8.176239 1.891236
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5s 5.815301 0.0 -7.645737 1.827996
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5p 14.527159 -2.500000 -3.802884 1.220000
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Tc 0.405474 0.500000 1.028240 43.000000 4d -23.231470 2.642680 -8.690050 2.120497
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5s 24.977603 0.0 -5.089073 1.789115
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5p 1.953838 -2.000000 -4.878724 1.250000
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Ru 0.305394 0.001205 1.066144 44.492732 4d -23.099524 1.772831 -10.960165 2.352683
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5s 15.281981 0.0 -6.304229 1.883645
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5p 1.340798 -1.500000 -5.569969 1.370000
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Rh 0.293973 0.622690 1.131380 45.241537 4d -23.540560 3.782936 -11.935915 2.436353
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5s 10.450086 0.0 -4.883179 2.000000
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5p 15.559547 -2.500000 -4.427854 1.470000
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Pd 0.280766 0.500000 1.206869 42.105527 4d -23.290322 3.210802 -12.059626 2.528954
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5s 17.475085 0.0 -5.724219 2.073217
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5p 21.621321 -2.500000 -2.575000 1.550000
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Ag 0.472978 -0.445675 1.058886 43.201446 4d -6.963262 -1.477715 -9.675945 2.720329
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5s -12.856324 0.0 -5.723081 1.994885
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5p 0.187155 -1.500000 -3.273430 1.620000
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Cd 0.130828 1.362587 1.026434 49.016827 5s -10.281188 0.0 -12.099216 1.980518
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5p 6.247124 -0.775216 -3.859493 1.191810
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In 0.132120 1.063557 0.898148 51.718417 5s -10.488459 0.0 -16.894094 2.226101
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5p 19.136222 0.762515 -3.502771 1.625926
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5d 5.584366 0.0 -3.650350 0.663076
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Sn 0.480655 -0.321283 1.008192 54.503455 5s -19.310676 0.0 -24.164818 2.474055
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5p -5.460959 -3.444851 -7.640096 1.893755
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5d 10.683419 -1.500000 -1.908531 1.547485
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Sb 0.564406 -0.341503 0.982673 50.757213 5s -17.310388 0.0 -20.650528 2.761687
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5p -7.203718 -1.459812 -7.536020 2.076379
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5d 10.096015 -2.000000 -2.185884 1.071094
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Te 0.400301 0.894388 0.973410 49.215262 5s -17.836704 0.0 -29.899753 2.880945
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5p -9.887978 0.137154 -10.026096 2.254863
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5d 20.942979 -2.000000 -0.372055 1.724516
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I 0.520472 -0.500000 0.949181 53.000000 5s -21.954071 0.0 -23.832631 3.117622
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5p -10.823970 -0.387987 -11.604442 2.248195
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5d 12.522287 -1.500000 -2.025327 1.831809
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Xe 0.935394 -0.800000 1.074785 52.500985 5s -22.530281 0.0 -21.969064 3.128524
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5p -16.667114 -3.435282 -11.870978 2.316580
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5d 8.021956 -1.500000 -2.697796 1.888452
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Cs 0.085110 1.500000 0.579919 65.029838 5s -1.460631 0.0 -6.341379 0.779877
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5p 15.879494 -7.035550 -3.944275 0.810404
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Ba 0.137819 1.500000 0.606485 46.532974 5s -5.468018 0.0 -6.452630 1.387083
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5p 4.368854 -8.801363 -3.975353 0.532658
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4d 14.328052 0.0 -2.305768 0.853415
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La 0.495969 1.500000 1.311200 48.337542 5d -44.208463 -6.396752 -5.872226 3.000000
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6s -3.988102 0.0 -6.500000 1.492677
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6p 40.847293 -1.500000 -0.727921 1.350000
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Ce 0.350000 1.200000 0.839861 30.638143 5d -36.440945 -5.245538 -5.032003 3.000000
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6s 6.148475 0.0 -6.275363 1.553483
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6p 42.873822 -1.500000 0.291196 1.380859
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Pr 0.342306 1.200000 0.847281 34.130718 5d -36.021673 -5.064761 -4.944984 2.992307
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6s 7.806576 0.0 -6.271128 1.578839
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6p 42.846148 -1.500000 0.241817 1.385620
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Nd 0.334612 1.200000 0.854701 37.623294 5d -35.602402 -4.883984 -4.857964 2.984614
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6s 9.464678 0.0 -6.266893 1.604196
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6p 42.818474 -1.500000 0.192438 1.390381
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Pm 0.326917 1.200000 0.862121 41.115870 5d -35.183130 -4.703207 -4.770945 2.976922
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6s 11.122779 0.0 -6.262657 1.629552
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6p 42.790801 -1.500000 0.143059 1.395142
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Sm 0.319223 1.200000 0.869541 44.608445 5d -34.763859 -4.522429 -4.683925 2.969229
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6s 12.780881 0.0 -6.258422 1.654909
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6p 42.763127 -1.500000 0.093680 1.399903
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Eu 0.311529 1.200000 0.876961 48.101021 5d -34.344587 -4.341652 -4.596906 2.961536
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6s 14.438982 0.0 -6.254187 1.680265
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6p 42.735454 -1.500000 0.044301 1.404664
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Gd 0.303835 1.200000 0.884381 51.593596 5d -33.925315 -4.160875 -4.509886 2.953843
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6s 16.097083 0.0 -6.249952 1.705622
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6p 42.707780 -1.500000 -0.005078 1.409425
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Tb 0.296140 1.200000 0.891801 55.086172 5d -33.506044 -3.980098 -4.422867 2.946150
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6s 17.755185 0.0 -6.245716 1.730979
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6p 42.680106 -1.500000 -0.054457 1.414186
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Dy 0.288446 1.200000 0.899221 58.578748 5d -33.086772 -3.799321 -4.335848 2.938457
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6s 19.413286 0.0 -6.241481 1.756335
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6p 42.652433 -1.500000 -0.103836 1.418947
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Ho 0.280752 1.200000 0.906641 62.071323 5d -32.667501 -3.618544 -4.248828 2.930765
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6s 21.071387 0.0 -6.237246 1.781692
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6p 42.624759 -1.500000 -0.153215 1.423708
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Er 0.273058 1.200000 0.914061 65.563899 5d -32.248229 -3.437767 -4.161809 2.923072
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6s 22.729489 0.0 -6.233011 1.807048
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6p 42.597085 -1.500000 -0.202593 1.428469
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Tm 0.265364 1.200000 0.921481 69.056474 5d -31.828957 -3.256989 -4.074789 2.915379
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6s 24.387590 0.0 -6.228775 1.832405
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6p 42.569412 -1.500000 -0.251972 1.433230
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Yb 0.257669 1.200000 0.928901 72.549050 5d -31.409686 -3.076212 -3.987770 2.907686
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6s 26.045692 0.0 -6.224540 1.857761
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6p 42.541738 -1.500000 -0.301351 1.437991
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Lu 0.249975 1.200000 0.936321 76.041625 5d -30.990414 -2.895435 -3.900750 2.899993
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6s 27.703793 0.0 -6.220305 1.883118
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6p 42.514065 -1.500000 -0.350730 1.442752
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Hf 0.269977 0.847011 0.853744 55.222897 5d -21.116286 -1.485678 -4.360558 2.466693
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6s 15.014122 0.0 -5.910623 2.039390
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6p 22.898249 -1.500000 -2.814338 1.450000
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Ta 0.239696 0.064592 0.971873 63.743065 5d -23.077812 -1.870583 -9.232014 2.177327
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6s 29.782424 0.0 -8.600553 1.692963
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6p 36.420564 -1.500000 -0.252865 1.400000
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W 0.243663 -0.014599 0.992643 74.000000 5d -17.030630 0.130920 -8.997799 2.300752
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6s 35.195571 0.0 -2.878936 2.096013
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6p 18.760746 -1.500000 -3.369287 1.400000
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Re 0.362512 0.300000 1.132106 75.000000 5d -23.115824 2.507095 -7.858164 2.470782
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6s 23.560994 0.0 -6.430285 2.220548
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6p -0.067497 -2.000000 -5.165147 1.450000
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Os 0.354318 -0.170295 1.118216 76.000000 5d -19.564083 -0.262294 -10.716969 2.734340
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6s 24.928002 0.0 -3.655133 2.365840
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6p -4.330556 -1.000000 -7.060522 1.650000
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Ir 0.290898 0.965726 1.245003 77.000000 5d -21.172493 3.805255 -12.054598 2.797508
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6s 25.774929 0.0 -5.686006 2.274300
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6p -0.704597 -1.500000 -6.208990 1.650000
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Pt 0.370447 1.092759 1.304590 78.000000 5d -22.169385 0.996400 -11.571582 2.807068
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6s 38.415536 0.0 -7.184794 2.341428
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6p -0.665483 -2.000000 -5.080419 1.650000
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Au 0.496380 0.123512 1.293034 79.000000 5d -11.067532 -4.380921 -10.047575 3.117733
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6s -11.443658 0.0 -6.530840 2.325119
|
|
6p -5.119735 -1.500000 -3.296026 1.750000
|
|
Hg 0.334997 -0.267745 1.181865 80.000000 6s -6.581368 0.0 -12.452637 2.062597
|
|
6p 3.995243 -4.204099 -4.169731 1.721925
|
|
Tl 0.671316 0.936157 0.976397 81.000000 6s -2.193199 0.0 -12.563376 2.647541
|
|
6p 0.060451 -8.101017 -5.131043 1.717991
|
|
Pb 1.000000 1.500000 0.988859 79.578302 6s -10.874138 0.0 -14.496335 2.847707
|
|
6p -6.034796 -7.925216 -5.848584 2.068091
|
|
Bi 0.944879 0.877488 1.047194 83.000000 6s -20.410234 0.0 -18.199529 2.895660
|
|
6p -9.424568 -7.150589 -6.735929 2.256279
|
|
Po 1.091248 -0.035874 1.013118 84.000000 6s -18.477865 0.0 -23.908422 3.150662
|
|
6p -14.037423 -3.955914 -8.889548 2.382063
|
|
5d 13.809093 0.0 -0.921251 1.241625
|
|
At 1.264162 -0.860502 0.964652 85.000000 6s -21.965390 0.0 -21.752193 3.516922
|
|
6p -12.804436 -3.402676 -10.031093 2.392024
|
|
5d 16.836546 0.0 -0.852571 1.380239
|
|
Rn 0.798170 -0.838429 0.998641 86.000000 6s -22.139701 0.0 -18.381647 3.520683
|
|
6p -20.539955 -2.380762 -10.236606 2.535389
|
|
5d 17.249637 0.0 -0.973687 1.418875
|