AD - This file contains the following information: AD - BEWARE: This file has a FIXED FORMAT! AD This contains for each element: AD ID AD IWT IELEC C AD A(4) AD B(4) AD CU(2) MO(2) AD AD AD Formfactor: a1*exp(-b1*s*s) + a2*exp(-b2*s*s) + a3*exp(-b3*s*s) AD + a4*exp(-b4*s*s) + c AD This is applicable at CuKa wavelength. AD AD This is the 5 Gaussian approximation AD Ref: Int.Tab. vol 4 pp. 99-101 (Table 2.2B) for values a1-a4, b1-b4,c AD AD ID atom identifier AD IWT atomic weight AD IELEC number of electrons AD C coefficient for structure factor calculation AD A(4) coefficient for structure factor calculation AD B(4) coefficient for structure factor calculation AD CU(2) delta F' and delta F'' for Cu AD MO(2) delta F' and delta F'' for Mo AD Example: AD U+6 AD 92 86 13.166500 AD 34.850899 22.758400 14.009900 1.214570 AD 0.507079 2.890300 13.176700 25.201700 AD -5.359000 13.409000 -10.673000 9.653999 H 1 1 0.003038 0.493002 0.322912 0.140191 0.040810 10.510900 26.125700 3.142360 57.799698 0.000000 0.000000 0.000000 0.000000 D 1 1 0.003038 0.493002 0.322912 0.140191 0.040810 10.510900 26.125700 3.142360 57.799698 0.000000 0.000000 0.000000 0.000000 H-1 1 2 0.002389 0.897661 0.565616 0.415815 0.116973 53.136799 15.187000 186.575989 3.567090 0.000000 0.000000 0.000000 0.000000 He 2 2 0.006400 0.873400 0.630900 0.311200 0.178000 9.103700 3.356800 22.927601 0.982100 0.000000 0.000000 0.000000 0.000000 Li 3 3 0.037700 1.128200 0.750800 0.617500 0.465300 3.954600 1.052400 85.390503 168.261002 0.001000 0.000000 0.000000 0.000000 Li+1 3 2 0.016700 0.696800 0.788800 0.341400 0.156300 4.623700 1.955700 0.631600 10.095300 0.001000 0.000000 0.000000 0.000000 Be 4 4 0.038500 1.591900 1.127800 0.539100 0.702900 43.642700 1.862300 103.483002 0.542000 0.003000 0.001000 0.000000 0.000000 Be+2 4 2 -6.109200 6.260300 0.884900 0.799300 0.164700 0.002700 0.831300 2.275800 5.114600 0.003000 0.001000 0.000000 0.000000 B 5 5 -0.193200 2.054500 1.332600 1.097900 0.706800 23.218500 1.021000 60.349800 0.140300 0.008000 0.004000 0.000000 0.001000 C 6 6 0.215600 2.310000 1.020000 1.588600 0.865000 20.843899 10.207500 0.568700 51.651199 0.017000 0.009000 0.002000 0.002000 Cv 6 6 0.286977 2.260690 1.561650 1.050750 0.839259 22.690701 0.656665 9.756180 55.594898 0.017000 0.009000 0.002000 0.002000 N 7 7 -11.528999 12.212600 3.132200 2.012500 1.166300 0.005700 9.893300 28.997499 0.582600 0.029000 0.018000 0.004000 0.003000 O 8 8 0.250800 3.048500 2.286800 1.546300 0.867000 13.277100 5.701100 0.323900 32.908897 0.047000 0.032000 0.008000 0.006000 O-1 8 9 21.941200 4.191600 1.639690 1.526730 -20.306999 12.857300 4.172360 47.017899 -0.014040 0.047000 0.032000 0.008000 0.006000 F 9 9 0.277600 3.539200 2.641200 1.517000 1.024300 10.282499 4.294400 0.261500 26.147600 0.069000 0.053000 0.014000 0.010000 F-1 9 10 0.653396 3.632200 3.510570 1.260640 0.940706 5.277560 14.735300 0.442258 47.343700 0.069000 0.053000 0.014000 0.010000 Ne 10 10 0.351500 3.955300 3.112500 1.454600 1.125100 8.404200 3.426200 0.230600 21.718399 0.097000 0.083000 0.021000 0.016000 Na 11 11 0.676000 4.762600 3.173600 1.267400 1.112800 3.285000 8.842199 0.313600 129.423996 0.129000 0.124000 0.030000 0.025000 Na+1 11 10 0.404000 3.256500 3.936200 1.399800 1.003200 2.667100 6.115300 0.200100 14.039000 0.129000 0.124000 0.030000 0.025000 Mg 12 12 0.858400 5.420400 2.173500 1.226900 2.307300 2.827500 79.261101 0.380800 7.193700 0.165000 0.177000 0.042000 0.036000 Mg+2 12 10 0.485300 3.498800 3.837800 1.328400 0.849700 2.167600 4.754200 0.185000 10.141100 0.165000 0.177000 0.042000 0.036000 Al 13 13 1.115100 6.420200 1.900200 1.593600 1.964600 3.038700 0.742600 31.547199 85.088600 0.204000 0.246000 0.056000 0.052000 Al+3 13 10 0.706786 4.174480 3.387600 1.202960 0.528137 1.938160 4.145530 0.228753 8.285240 0.204000 0.246000 0.056000 0.052000 Si 14 14 1.140700 6.291500 3.035300 1.989100 1.541000 2.438600 32.333698 0.678500 81.693695 0.244000 0.330000 0.072000 0.071000 Siv 14 14 1.247070 5.662690 3.071640 2.624460 1.393200 2.665200 38.663399 0.916946 93.545799 0.244000 0.330000 0.072000 0.071000 Si+4 14 10 0.746297 4.439180 3.203450 1.194530 0.416530 1.641670 3.437570 0.214900 6.653650 0.244000 0.330000 0.072000 0.071000 P 15 15 1.114900 6.434500 4.179100 1.780000 1.490800 1.906700 27.157000 0.526000 68.164497 0.283000 0.434000 0.090000 0.095000 S 16 16 0.866900 6.905300 5.203400 1.437900 1.586300 1.467900 22.215099 0.253600 56.172001 0.319000 0.557000 0.110000 0.124000 Cl 17 17 -9.557400 11.460400 7.196400 6.255600 1.645500 0.010400 1.166200 18.519400 47.778400 0.348000 0.702000 0.132000 0.159000 Cl-1 17 18 -16.378000 18.291500 7.208400 6.533700 2.338600 0.006600 1.171700 19.542400 60.448601 0.348000 0.702000 0.132000 0.159000 Ar 18 18 1.444500 7.484500 6.772300 0.653900 1.644200 0.907200 14.840700 43.898300 33.392899 0.366000 0.872000 0.155000 0.201000 K 19 19 1.422800 8.218599 7.439800 1.051900 0.865900 12.794900 0.774800 213.186996 41.684097 0.365000 1.066000 0.179000 0.250000 K+1 19 18 -4.997800 7.957800 7.491700 6.359000 1.191500 12.633100 0.767400 -0.002000 31.912800 0.365000 1.066000 0.179000 0.250000 Ca 20 20 1.375100 8.626600 7.387300 1.589900 1.021100 10.442100 0.659900 85.748398 178.436996 0.341000 1.286000 0.203000 0.306000 Ca+2 20 18 -14.875000 15.634800 7.951800 8.437200 0.853700 -0.007400 0.608900 10.311600 25.990499 0.341000 1.286000 0.203000 0.306000 Sc 21 21 1.332900 9.189000 7.367900 1.640900 1.468000 9.021299 0.572900 136.108002 51.353100 0.285000 1.533000 0.226000 0.372000 Sc+3 21 18 -6.666700 13.400800 8.027300 1.659430 1.579360 0.298540 7.962900 -0.286040 16.066200 0.285000 1.533000 0.226000 0.372000 Ti 22 22 1.280700 9.759500 7.355800 1.699100 1.902100 7.850800 0.500000 35.633801 116.104996 0.189000 1.807000 0.248000 0.446000 Ti+2 22 20 0.897155 9.114230 7.621740 2.279300 0.087899 7.524300 0.457585 19.536100 61.655800 0.189000 1.807000 0.248000 0.446000 Ti+3 22 19 -14.652000 17.734400 8.738160 5.256910 1.921340 0.220610 7.047160 -0.157620 15.976800 0.189000 1.807000 0.248000 0.446000 Ti+4 22 18 -13.280000 19.511400 8.234730 2.013410 1.520800 0.178847 6.670180 -0.292630 12.946400 0.189000 1.807000 0.248000 0.446000 V 23 23 1.219900 10.297100 7.351100 2.070300 2.057100 6.865700 0.438500 26.893799 102.477997 0.035000 2.110000 0.267000 0.530000 V+2 23 21 1.229800 10.106000 7.354100 2.288400 0.022300 6.881800 0.440900 20.300400 115.122002 0.035000 2.110000 0.267000 0.530000 V+3 23 20 0.656565 9.431410 7.741900 2.153430 0.016865 6.395350 0.383349 15.190800 63.969002 0.035000 2.110000 0.267000 0.530000 V+5 23 18 1.714300 15.688700 8.142080 2.030810 -9.576000 0.679003 5.401350 9.972780 0.940464 0.035000 2.110000 0.267000 0.530000 Cr 24 24 1.183200 10.640600 7.353700 3.324000 1.492200 6.103800 0.392000 20.262600 98.739899 -0.198000 2.443000 0.284000 0.624000 Cr+2 24 22 0.616898 9.540340 7.750900 3.582740 0.509107 5.660780 0.344261 13.307500 32.422401 -0.198000 2.443000 0.284000 0.624000 Cr+3 24 21 0.518275 9.680900 7.811360 2.876030 0.113575 5.594630 0.334393 12.828800 32.876099 -0.198000 2.443000 0.284000 0.624000 Mn 25 25 1.089600 11.281900 7.357300 3.019300 2.244100 5.340900 0.343200 17.867399 83.754303 -0.568000 2.808000 0.295000 0.729000 Mn+2 25 23 1.087400 10.806100 7.362000 3.526800 0.218400 5.279600 0.343500 14.343000 41.323502 -0.568000 2.808000 0.295000 0.729000 Mn+3 25 22 0.393974 9.845210 7.871940 3.565310 0.323613 4.917970 0.294393 10.817100 24.128099 -0.568000 2.808000 0.295000 0.729000 Mn+4 25 21 0.251877 9.962530 7.970570 2.760670 0.054447 4.848500 0.283303 10.485200 27.573000 -0.568000 2.808000 0.295000 0.729000 Fe 26 26 1.036900 11.769500 7.357300 3.522200 2.304500 4.761100 0.307200 15.353500 76.880501 -1.179000 3.204000 0.301000 0.845000 Fe+2 26 24 1.009700 11.042400 7.374000 4.134600 0.439900 4.653800 0.305300 12.054600 31.280899 -1.179000 3.204000 0.301000 0.845000 Fe+3 26 23 0.970700 11.176400 7.386300 3.394800 0.072400 4.614700 0.300500 11.672900 38.556599 -1.179000 3.204000 0.301000 0.845000 Co 27 27 1.011800 12.284100 7.340900 4.003400 2.348800 4.279100 0.278400 13.535900 71.169197 -2.464000 3.608000 0.299000 0.973000 Co+2 27 25 0.932400 11.229600 7.388300 4.739300 0.710800 4.123100 0.272600 10.244300 25.646599 -2.464000 3.608000 0.299000 0.973000 Co+3 27 24 0.286667 10.337999 7.881730 4.767950 0.725591 3.909690 0.238668 8.355830 18.349100 -2.464000 3.608000 0.299000 0.973000 Ni 28 28 1.034100 12.837600 7.292000 4.443800 2.380000 3.878500 0.256500 12.176300 66.342102 -2.956000 0.509000 0.285000 1.113000 Ni+2 28 26 0.861400 11.416600 7.400500 5.344200 0.977300 3.676600 0.244900 8.873000 22.162600 -2.956000 0.509000 0.285000 1.113000 Ni+3 28 25 0.386044 10.780600 7.758680 5.227460 0.847114 3.547700 0.223140 7.644680 16.967300 -2.956000 0.509000 0.285000 1.113000 Cu 29 29 1.191000 13.337999 7.167600 5.615800 1.673500 3.582800 0.247000 11.396600 64.812599 -2.019000 0.589000 0.263000 1.266000 Cu+1 29 28 0.890000 11.947500 7.357300 6.245500 1.557800 3.366900 0.227400 8.662500 25.848700 -2.019000 0.589000 0.263000 1.266000 Cu+2 29 27 1.144310 11.816800 7.111810 5.781350 1.145230 3.374840 0.244078 7.987600 19.896999 -2.019000 0.589000 0.263000 1.266000 Zn 30 30 1.304100 14.074300 7.031800 5.162500 2.410000 3.265500 0.233300 10.316299 58.709702 -1.612000 0.678000 0.222000 1.431000 Zn+2 30 28 0.780700 11.971900 7.386200 6.466800 1.394000 2.994600 0.203100 7.082600 18.099499 -1.612000 0.678000 0.222000 1.431000 Ga 31 31 1.718900 15.235400 6.700600 4.359100 2.962300 3.066900 0.241200 10.780500 61.413498 -1.354000 0.777000 0.163000 1.609000 Ga+3 31 28 1.535450 12.691999 6.698830 6.066920 1.006600 2.812620 0.227890 6.364410 14.412200 -1.354000 0.777000 0.163000 1.609000 Ge 32 32 2.131300 16.081600 6.374700 3.706800 3.683000 2.850900 0.251600 11.446800 54.762501 -1.163000 0.886000 0.081000 1.801000 Ge+4 32 28 1.455720 12.917200 6.700030 6.067910 0.859041 2.537180 0.205855 5.479130 11.603000 -1.163000 0.886000 0.081000 1.801000 As 33 33 2.531000 16.672300 6.070100 3.431300 4.277900 2.634500 0.264700 12.947900 47.797199 -1.011000 1.006000 -0.030000 2.007000 Se 34 34 2.840900 17.000599 5.819600 3.973100 4.354300 2.409800 0.272600 15.237200 43.816299 -0.879000 1.139000 -0.178000 2.223000 Br 35 35 2.955700 17.178900 5.235800 5.637700 3.985100 2.172300 16.579599 0.260900 41.432800 -0.767000 1.283000 -0.374000 2.456000 Br-1 35 36 3.177600 17.171799 6.333800 5.575400 3.727200 2.205900 19.334499 0.287100 58.153500 -0.767000 1.283000 -0.374000 2.456000 Kr 36 36 2.825000 17.355499 6.728600 5.549300 3.537500 1.938400 16.562300 0.226100 39.397202 -0.665000 1.439000 -0.652000 2.713000 Rb 37 37 3.487300 17.178400 9.643499 5.139900 1.529200 1.788800 17.315100 0.274800 164.933990 -0.574000 1.608000 -1.044000 2.973000 Rb+1 37 36 2.078200 17.581600 7.659800 5.898100 2.781700 1.713900 14.795700 0.160300 31.208700 -0.574000 1.608000 -1.044000 2.973000 Sr 38 38 2.506400 17.566299 9.818399 5.422000 2.669400 1.556400 14.098800 0.166400 132.376007 -0.465000 1.820000 -1.657000 3.264000 Sr+2 38 36 41.402500 18.087400 8.137300 2.565400 -34.193001 1.490700 12.696300 24.565100 -0.013800 -0.465000 1.820000 -1.657000 3.264000 Y 39 39 1.912130 17.775999 10.294600 5.726290 3.265880 1.402900 12.800600 0.125599 104.353996 -0.386000 2.025000 -2.951000 3.542000 Y+3 39 36 40.260201 17.926800 9.153100 1.767950 -33.108002 1.354170 11.214500 22.659901 -0.013190 -0.386000 2.025000 -2.951000 3.542000 Zr 40 40 2.069290 17.876499 10.948000 5.417320 3.657210 1.276180 11.916000 0.117622 87.662697 -0.314000 2.245000 -2.965000 0.560000 Zr+4 40 36 9.414539 18.166800 10.056200 1.011180 -2.647900 1.214800 10.148300 21.605400 -0.102760 -0.314000 2.245000 -2.965000 0.560000 Nb 41 41 3.755910 17.614201 12.014400 4.041830 3.533460 1.188650 11.766000 0.204785 69.795700 -0.248000 2.482000 -2.197000 0.621000 Nb+3 41 38 -12.912000 19.881199 18.065300 11.017700 1.947150 0.019175 1.133050 10.162100 28.338900 -0.248000 2.482000 -2.197000 0.621000 Nb+5 41 36 -6.393400 17.916300 13.341700 10.799000 0.337905 1.124460 0.028781 9.282060 25.722799 -0.248000 2.482000 -2.197000 0.621000 Mo 42 42 4.387500 3.702500 17.235600 12.887600 3.742900 0.277200 1.095800 11.004000 61.658401 -0.191000 2.735000 -1.825000 0.688000 Mo+3 42 39 -14.421000 21.166401 18.201700 11.742300 2.309510 0.014734 1.030310 9.536590 26.630699 -0.191000 2.735000 -1.825000 0.688000 Mo+5 42 37 -14.316000 21.014900 18.099199 11.463200 0.740625 0.014345 1.022380 8.788090 23.345200 -0.191000 2.735000 -1.825000 0.688000 Mo+6 42 36 0.344941 17.887100 11.175000 6.578910 0.000000 1.036490 8.480610 0.058881 0.000000 -0.191000 2.735000 -1.825000 0.688000 Tc 43 43 5.404280 19.130100 11.094800 4.649010 2.712630 0.864132 8.144870 21.570700 86.847198 -0.145000 3.005000 -0.590000 0.759000 Ru 44 44 5.378740 19.267399 12.918200 4.863370 1.567560 0.808520 8.434669 24.799700 94.292801 -0.105000 3.296000 -1.420000 0.836000 Ru+3 44 41 -3.189200 18.563801 13.288500 9.326019 3.009640 0.847329 8.371640 0.017662 22.886999 -0.105000 3.296000 -1.420000 0.836000 Ru+4 44 40 1.423570 18.500299 13.178699 4.713040 2.185350 0.844582 8.125340 0.364950 20.850399 -0.105000 3.296000 -1.420000 0.836000 Rh 45 45 5.328000 19.295700 14.350100 4.734250 1.289180 0.751536 8.217580 25.874901 98.606201 -0.077000 3.605000 -1.287000 0.919000 Rh+3 45 42 11.867800 18.878500 14.125900 3.325150 -6.198900 0.764252 7.844380 21.248699 -0.010360 -0.077000 3.605000 -1.287000 0.919000 Rh+4 45 41 11.283500 18.854500 13.980600 2.534640 -5.652600 0.760825 7.624360 19.331699 -0.010200 -0.077000 3.605000 -1.287000 0.919000 Pd 46 46 5.265930 19.331900 15.501699 5.295370 0.605844 0.698655 7.989290 25.205200 76.898598 -0.059000 3.934000 -1.177000 1.007000 Pd+2 46 44 5.291600 19.170099 15.209600 4.322340 0.000000 0.696219 7.555730 22.505699 0.000000 -0.059000 3.934000 -1.177000 1.007000 Pd+4 46 42 13.017400 19.249300 14.790000 2.892890 -7.949200 0.683839 7.148330 17.914400 0.005127 -0.059000 3.934000 -1.177000 1.007000 Ag 47 47 5.179000 19.280800 16.688499 4.804500 1.046300 0.644600 7.472600 24.660500 99.815598 -0.060000 4.282000 -1.085000 1.101000 Ag+1 47 46 5.215720 19.181200 15.971900 5.274750 0.357534 0.646179 7.191230 21.732599 66.114700 -0.060000 4.282000 -1.085000 1.101000 Ag+2 47 45 5.214040 19.164299 16.245600 4.370900 0.000000 0.645643 7.185440 21.407200 0.000000 -0.060000 4.282000 -1.085000 1.101000 Cd 48 48 5.069400 19.221399 17.644400 4.461000 1.602900 0.594600 6.908900 24.700800 87.482498 -0.079000 4.653000 -1.005000 1.202000 Cd+2 48 46 5.119370 19.151400 17.253500 4.471280 0.000000 0.597922 6.806390 20.252100 0.000000 -0.079000 4.653000 -1.005000 1.202000 In 49 49 4.939100 19.162399 18.559601 4.294800 2.039600 0.547600 6.377600 25.849899 92.802902 -0.126000 5.045000 -0.936000 1.310000 In+3 49 46 4.996350 19.104500 18.110800 3.788970 0.000000 0.551522 6.324700 17.359501 0.000000 -0.126000 5.045000 -0.936000 1.310000 Sn 50 50 4.782100 19.188900 19.100500 4.458500 2.466300 5.830300 0.503100 26.890900 83.957100 -0.194000 5.459000 -0.873000 1.424000 Sn+2 50 48 4.786100 19.109400 19.054800 4.564800 0.487000 0.503600 5.837800 23.375200 62.206100 -0.194000 5.459000 -0.873000 1.424000 Sn+4 50 46 3.918200 18.933300 19.713100 3.418200 0.019300 5.764000 0.465500 14.004900 -0.758300 -0.194000 5.459000 -0.873000 1.424000 Sb 51 51 4.590900 19.641800 19.045500 5.037100 2.682700 5.303400 0.460700 27.907400 75.282501 -0.287000 5.894000 -0.816000 1.546000 Sb+3 51 48 4.696260 18.975500 18.932999 5.107890 0.288753 0.467196 5.221260 19.590200 55.511299 -0.287000 5.894000 -0.816000 1.546000 Sb+5 51 46 4.692630 19.868500 19.030199 2.412530 0.000000 5.448530 0.467973 14.125900 0.000000 -0.287000 5.894000 -0.816000 1.546000 Te 52 52 4.352000 19.964399 19.013800 6.144870 2.523900 4.817420 0.420885 28.528400 70.840302 -0.418000 6.352000 -0.772000 1.675000 I 53 53 4.071200 20.147200 18.994900 7.513800 2.273500 4.347000 0.381400 27.765999 66.877602 -0.579000 6.835000 -0.726000 1.812000 I-1 53 54 4.071400 20.233200 18.997000 7.806900 2.886800 4.357900 0.381500 29.525900 84.930397 -0.579000 6.835000 -0.726000 1.812000 Xe 54 54 3.711800 20.293301 19.029800 8.976700 1.990000 3.928200 0.344000 26.465900 64.265800 -0.783000 7.348000 -0.684000 1.958000 Cs 55 55 3.335200 20.389200 19.106199 10.662000 1.495300 3.569000 0.310700 24.387899 213.903992 -1.022000 7.904000 -0.644000 2.119000 Cs+1 55 54 3.279100 20.352400 19.127800 10.282100 0.961500 3.552000 0.308600 23.712799 59.456497 -1.022000 7.904000 -0.644000 2.119000 Ba 56 56 2.773100 20.336100 19.297001 10.888000 2.695900 3.216000 0.275600 20.207300 167.201996 -1.334000 8.460000 -0.613000 2.282000 Ba+2 56 54 3.029020 20.180700 19.113600 10.905399 0.776340 3.213670 0.283310 20.055799 51.745998 -1.334000 8.460000 -0.613000 2.282000 La 57 57 2.146780 20.577999 19.598999 11.372700 3.287190 2.948170 0.244475 18.772600 133.123993 -1.716000 9.035999 -0.588000 2.452000 La+3 57 54 2.408600 20.248899 19.376301 11.632299 0.336048 2.920700 0.250698 17.821100 54.945297 -1.716000 9.035999 -0.588000 2.452000 Ce 58 58 1.862640 21.167099 19.769501 11.851299 3.330490 2.812190 0.226836 17.608299 127.112999 -2.170000 9.648000 -0.564000 2.632000 Ce+3 58 55 2.090130 20.803600 19.559000 11.936900 0.612376 2.776910 0.231540 16.540800 43.169201 -2.170000 9.648000 -0.564000 2.632000 Ce+4 58 54 1.591800 20.323500 19.818600 12.123300 0.144583 2.659410 0.218850 15.799200 62.235500 -2.170000 9.648000 -0.564000 2.632000 Pr 59 59 2.058300 22.043999 19.669701 12.385600 2.824280 2.773930 0.222087 16.766899 143.643997 -2.939000 10.535000 -0.530000 2.845000 Pr+3 59 56 1.771320 21.372700 19.749100 12.132900 0.975180 2.645200 0.214299 15.323000 36.406502 -2.939000 10.535000 -0.530000 2.845000 Pr+4 59 55 1.242850 20.941299 20.053900 12.466800 0.296689 2.544670 0.202481 14.813700 45.464298 -2.939000 10.535000 -0.530000 2.845000 Nd 60 60 1.984860 22.684500 19.684700 12.774000 2.851370 2.662480 0.210628 15.885000 137.903000 -3.431000 10.933000 -0.535000 3.018000 Nd+3 60 57 1.475880 21.961000 19.933899 12.120000 1.510310 2.527220 0.199237 14.178300 30.871700 -3.431000 10.933000 -0.535000 3.018000 Pm 61 61 2.028760 23.340500 19.609501 13.123500 2.875160 2.562700 0.202088 15.100900 132.720993 -4.357000 11.614000 -0.530000 3.225000 Pm+3 61 58 1.194990 22.552700 20.110800 12.067100 2.074920 2.417400 0.185769 13.127500 27.449100 -4.357000 11.614000 -0.530000 3.225000 Sm 62 62 2.209630 24.004200 19.425800 13.439600 2.896040 2.472740 0.196451 14.399600 128.007004 -5.696000 12.320000 -0.533000 3.442000 Sm+3 62 59 0.954586 23.150400 20.259899 11.920200 2.714880 2.316410 0.174081 12.157100 24.824200 -5.696000 12.320000 -0.533000 3.442000 Eu 63 63 2.574500 24.627399 19.088600 13.760300 2.922700 2.387900 0.194200 13.754600 123.173996 -7.718000 11.276000 -0.542000 3.669000 Eu+2 63 61 1.363890 24.006300 19.950399 11.803400 3.872430 2.277830 0.173530 11.609600 26.515600 -7.718000 11.276000 -0.542000 3.669000 Eu+3 63 60 0.759344 23.749699 20.374500 11.850900 3.265030 2.222580 0.163940 11.311000 22.996599 -7.718000 11.276000 -0.542000 3.669000 Gd 64 64 2.419600 25.070900 19.079800 13.851800 3.545450 2.253410 0.181951 12.933100 101.397995 -9.242000 11.946000 -0.564000 3.904000 Gd+3 64 61 0.645089 24.346600 20.420799 11.870800 3.714900 2.135530 0.155525 10.578199 21.702900 -9.242000 11.946000 -0.564000 3.904000 Tb 65 65 3.582240 25.897600 18.218500 14.316700 2.953540 2.242560 0.196143 12.664800 115.362000 -9.498000 9.242000 -0.591000 4.151000 Tb+3 65 62 0.691967 24.955900 20.327099 12.247100 3.773000 2.056010 0.149525 10.049900 21.277300 -9.498000 9.242000 -0.591000 4.151000 Dy 66 66 4.297280 26.507000 17.638300 14.559600 2.965770 2.180200 0.202172 12.189899 111.874001 -10.423000 9.748000 -0.619000 4.410000 Dy+3 66 63 0.689690 25.539499 20.286100 11.981200 4.500730 1.980400 0.143384 9.349720 19.580999 -10.423000 9.748000 -0.619000 4.410000 Ho 67 67 4.567960 26.904900 17.293999 14.558300 3.638370 2.070510 0.197940 11.440700 92.656601 -12.255000 3.704000 -0.666000 4.678000 Ho+3 67 64 0.852795 26.129601 20.099400 11.978800 4.936760 1.910720 0.139358 8.800180 18.590799 -12.255000 3.704000 -0.666000 4.678000 Er 68 68 5.920460 27.656300 16.428499 14.977900 2.982330 2.073560 0.223545 11.360400 105.703003 -9.733000 3.937000 -0.723000 4.958000 Er+3 68 65 1.176130 26.722000 19.774799 12.150600 5.173790 1.846590 0.137290 8.362249 17.897400 -9.733000 3.937000 -0.723000 4.958000 Tm 69 69 6.756210 28.181900 15.885099 15.154200 2.987060 2.028590 0.238849 10.997499 102.960999 -8.488000 4.181000 -0.795000 5.248000 Tm+3 69 66 1.639290 27.308300 19.332001 12.333900 5.383480 1.787110 0.136974 7.967780 17.292200 -8.488000 4.181000 -0.795000 5.248000 Yb 70 70 7.566720 28.664101 15.434500 15.308700 2.989630 1.988900 0.257119 10.664700 100.417000 -7.701000 4.432000 -0.884000 5.548000 Yb+2 70 68 3.709830 28.120899 17.681700 13.333500 5.146570 1.785030 0.159970 8.183040 20.389999 -7.701000 4.432000 -0.884000 5.548000 Yb+3 70 67 2.260010 27.891700 18.761400 12.607200 5.476470 1.732720 0.138790 7.644120 16.815300 -7.701000 4.432000 -0.884000 5.548000 Lu 71 71 7.976280 28.947599 15.220800 15.100000 3.716010 1.901820 9.985189 0.261033 84.329803 -7.133000 4.693000 -0.988000 5.858000 Lu+3 71 68 2.975730 28.462799 18.121000 12.842899 5.594150 1.682160 0.142292 7.337270 16.353500 -7.133000 4.693000 -0.988000 5.858000 Hf 72 72 8.581540 29.143999 15.172600 14.758600 4.300130 1.832620 9.599899 0.275116 72.028999 -6.715000 4.977000 -1.118000 6.185000 Hf+4 72 68 2.396990 28.813099 18.460100 12.728500 5.599270 1.591360 0.128903 6.762320 14.036600 -6.715000 4.977000 -1.118000 6.185000 Ta 73 73 9.243540 29.202400 15.229300 14.513500 4.764920 1.773330 9.370460 0.295977 63.364399 -6.351000 5.271000 -1.258000 6.523000 Ta+5 73 68 1.785550 29.158699 18.840700 12.826799 5.386950 1.507110 0.116741 6.315240 12.424400 -6.351000 5.271000 -1.258000 6.523000 W 74 74 9.887500 29.081800 15.430000 14.432700 5.119820 1.720290 9.225900 0.321703 57.056000 -6.048000 5.577000 -1.421000 6.872000 W+6 74 68 1.010740 29.493599 19.376301 13.054399 5.064120 1.427550 0.104621 5.936670 11.197200 -6.048000 5.577000 -1.421000 6.872000 Re 75 75 10.472000 28.762100 15.718900 14.556400 5.441740 1.671910 9.092270 0.350500 52.086098 -5.790000 5.891000 -1.598000 7.232000 Os 76 76 11.000500 28.189400 16.154999 14.930500 5.675890 1.629030 8.979480 0.382661 48.164700 -5.581000 6.221000 -1.816000 7.605000 Os+4 76 72 6.498040 30.418999 15.263700 14.745800 5.067950 1.371130 6.847060 0.165191 18.003000 -5.581000 6.221000 -1.816000 7.605000 Ir 77 77 11.472200 27.304899 16.729599 15.611500 5.833770 1.592790 8.865530 0.417916 45.001099 -5.391000 6.566000 -2.066000 7.990000 Ir+3 77 74 8.279030 30.415600 15.862000 13.614500 5.820080 1.343230 7.109090 0.204633 20.325399 -5.391000 6.566000 -2.066000 7.990000 Ir+4 77 73 6.968240 30.705799 15.551200 14.232600 5.536720 1.309230 6.719830 0.167252 17.491100 -5.391000 6.566000 -2.066000 7.990000 Pt 78 78 11.688300 27.005899 17.763901 15.713100 5.783700 1.512930 8.811740 0.424593 38.610298 -5.233000 6.925000 -2.352000 8.388000 Pt+2 78 76 9.853290 29.842899 16.722401 13.215300 6.352340 1.329270 7.389790 0.263297 22.942600 -5.233000 6.925000 -2.352000 8.388000 Pt+4 78 74 7.395340 30.961201 15.982900 13.734800 5.920340 1.248130 6.608340 0.168640 16.939199 -5.233000 6.925000 -2.352000 8.388000 Au 79 79 12.065800 16.881901 18.591299 25.558201 5.860000 0.461100 8.621600 1.482600 36.395599 -5.096000 7.297000 -2.688000 8.798000 Au+1 79 78 11.229900 28.010899 17.820400 14.335899 6.580770 1.353210 7.739500 0.356752 26.404301 -5.096000 7.297000 -2.688000 8.798000 Au+3 79 76 9.096800 30.688599 16.902901 12.780100 6.523540 1.219900 6.828720 0.212867 18.659000 -5.096000 7.297000 -2.688000 8.798000 Hg 80 80 12.608900 20.680901 19.041700 21.657499 5.967600 0.545000 8.448400 1.572900 38.324600 -4.990000 7.686000 -3.084000 9.223000 Hg+1 80 79 12.020500 25.085300 18.497299 16.888300 6.482160 1.395070 7.651050 0.443378 28.226200 -4.990000 7.686000 -3.084000 9.223000 Hg+2 80 78 10.626800 29.564100 18.059999 12.837400 6.899120 1.211520 7.056390 0.284738 20.748199 -4.990000 7.686000 -3.084000 9.223000 Tl 81 81 13.174600 27.544600 19.158400 15.538000 5.525930 0.655150 8.707510 1.963470 45.814899 -4.883000 8.089000 -3.556000 9.659000 Tl+1 81 80 12.525800 21.398500 20.472300 18.747799 6.828470 1.471100 0.517394 7.434630 28.848200 -4.883000 8.089000 -3.556000 9.659000 Tl+3 81 78 9.802700 30.869499 18.384100 11.932800 7.005740 1.100800 6.538520 0.219074 17.211399 -4.883000 8.089000 -3.556000 9.659000 Pb 82 82 13.411800 31.061699 13.063700 18.441999 5.969600 0.690200 2.357600 8.618000 47.257900 -4.818000 8.505000 -4.133000 10.102000 Pb+2 82 80 12.473400 21.788601 19.568199 19.140600 7.011070 1.336600 0.488383 6.772700 23.813200 -4.818000 8.505000 -4.133000 10.102000 Pb+4 82 78 8.084280 32.124397 18.800301 12.017500 6.968860 1.005660 6.109260 0.147041 14.714000 -4.818000 8.505000 -4.133000 10.102000 Bi 83 83 13.578199 33.368900 12.951000 16.587700 6.469200 0.704000 2.923800 8.793700 48.009300 -4.776000 8.930000 -4.861000 10.559000 Bi+3 83 80 12.471100 21.805300 19.502600 19.105301 7.102950 1.235600 6.241490 0.469999 20.318501 -4.776000 8.930000 -4.861000 10.559000 Bi+5 83 78 -6.799400 33.536400 25.094601 19.249699 6.915550 0.916540 0.390420 5.714140 12.828500 -4.776000 8.930000 -4.861000 10.559000 Po 84 84 13.677000 34.672600 15.473300 13.113800 7.025880 0.700999 3.550780 9.556419 47.004501 -4.756000 9.382999 -5.924000 11.042000 At 85 85 13.710800 35.316299 19.021099 9.498870 7.425180 0.685870 3.974580 11.382400 45.471500 -4.772000 9.843000 -7.444000 9.961000 Rn 86 86 13.690500 35.563099 21.281601 8.003700 7.443300 0.663100 4.069100 14.042200 44.247299 -4.787000 10.316999 -8.862000 10.403000 Fr 87 87 13.724700 35.929901 23.054699 12.143900 2.112530 0.646453 4.176190 23.105200 150.644989 -4.833000 10.802999 -7.912000 7.754000 Ra 88 88 13.621099 35.763000 22.906399 12.473900 3.210970 0.616341 3.871350 19.988701 142.324997 -4.898000 11.296000 -7.620000 8.105000 Ra+2 88 86 13.543100 35.215000 21.670000 7.913420 7.650780 0.604909 3.576700 12.601000 29.843599 -4.898000 11.296000 -7.620000 8.105000 Ac 89 89 13.526600 35.659698 23.103199 12.597700 4.086550 0.589092 3.651550 18.598999 117.019997 -4.994000 11.799000 -7.725000 8.472000 Ac+3 89 86 13.463699 35.173599 22.111200 8.192160 7.055450 0.579689 3.414370 12.918700 25.944300 -4.994000 11.799000 -7.725000 8.472000 Th 90 90 13.431400 35.564499 23.421900 12.747300 4.807030 0.563359 3.462040 17.830900 99.172195 -5.091000 12.330000 -8.127000 8.870000 Th+4 90 86 13.375999 35.100700 22.441799 9.785540 5.294440 0.555054 3.244980 13.466100 23.953300 -5.091000 12.330000 -8.127000 8.870000 Pa 91 91 13.428699 35.884701 23.294800 14.189100 4.172870 0.547751 3.415190 16.923500 105.250999 -5.216000 12.868000 -8.960000 9.284000 U 92 92 13.396600 36.022800 23.412800 14.949100 4.188000 0.529300 3.325300 16.092699 100.612999 -5.359000 13.409000 -10.673000 9.653999 U+3 92 89 13.309200 35.574699 22.525900 12.216499 5.370730 0.520480 3.122930 12.714800 26.339399 -5.359000 13.409000 -10.673000 9.653999 U+4 92 88 13.267099 35.371498 22.532600 12.029100 4.798400 0.516598 3.050530 12.572300 23.458200 -5.359000 13.409000 -10.673000 9.653999 U+6 92 86 13.166500 34.850899 22.758400 14.009900 1.214570 0.507079 2.890300 13.176700 25.201700 -5.359000 13.409000 -10.673000 9.653999 Np 93 93 13.357300 36.187401 23.596399 15.640200 4.185500 0.511929 3.253960 15.362200 97.490799 -5.529000 13.967000 -11.158000 4.148000 Np+3 93 90 13.254400 35.707397 22.612999 12.989799 5.432270 0.502322 3.038070 12.144899 25.492800 -5.529000 13.967000 -11.158000 4.148000 Np+4 93 89 13.211599 35.510300 22.578699 12.776600 4.921590 0.498626 2.966270 11.948400 22.750200 -5.529000 13.967000 -11.158000 4.148000 Np+6 93 87 13.113000 35.013599 22.728600 14.388400 1.756690 0.489810 2.810990 12.330000 22.658100 -5.529000 13.967000 -11.158000 4.148000 Pu 94 94 13.381200 36.525398 23.808300 16.770700 3.479470 0.499384 3.263710 14.945499 105.979996 -5.712000 14.535999 -9.725000 4.330000 Pu+3 94 91 13.199100 35.840000 22.716900 13.580700 5.660160 0.484936 2.961180 11.533100 24.399200 -5.712000 14.535999 -9.725000 4.330000 Pu+4 94 90 13.155500 35.649300 22.646000 13.359500 5.188310 0.481422 2.890200 11.316000 21.830099 -5.712000 14.535999 -9.725000 4.330000 Pu+6 94 88 13.058200 35.173599 22.718100 14.763500 2.286780 0.473204 2.738480 11.552999 20.930300 -5.712000 14.535999 -9.725000 4.330000 Am 95 95 13.359200 36.670601 24.099199 17.341499 3.493310 0.483629 3.206470 14.313600 102.272995 -5.930000 15.087000 -8.926000 4.511000 Cm 96 96 13.288700 36.648800 24.409599 17.399000 4.216650 0.465154 3.089970 13.434600 88.483398 -6.176000 15.634000 -8.416000 4.697000 Bk 97 97 13.275400 36.788101 24.773600 17.891899 4.232840 0.451018 3.046190 12.894600 86.002998 -6.498000 16.316999 -7.990000 4.908000 Cf 98 98 13.267400 36.918499 25.199499 18.331699 4.243910 0.437533 3.007750 12.404400 83.788101 -6.798000 16.930000 -7.683000 5.107000 H 2 1 1 0.000000 0.793200 0.194900 0.000000 0.000000 24.215700 2.108900 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 C 2 6 6 0.000000 2.997200 2.979100 0.000000 0.000000 30.016701 2.888600 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 N 2 7 7 0.000000 2.992400 3.998600 0.000000 0.000000 25.376600 3.500400 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 O 2 8 8 0.000000 2.448500 5.558900 0.000000 0.000000 24.756199 4.137200 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 S 2 16 16 0.000000 5.548000 10.424100 0.000000 0.000000 33.710800 1.903400 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Ano 2 1 1 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000