#F f0_CromerMann.dat #UT Parametrization of f0 (the non-dispersive part of the atomic scattering factor) vs sin(theta/lambda). #UIDL xf0 #U3W Sheet_f0 #C This file has been created using f0_CromerMann.tcl on #C This file belongs to the DABAX library. More information on #C DABAX can be found at: #C http://www.esrf.fr/computing/expg/subgroups/theory/DABAX/dabax.html #UD Parametrization of f0 (the non-dispersive part of the atomic scattering factor) vs sin(theta/lambda). #UD #UD fo, the non-dispersive part of the atomic scattering factor, is a #UD function of the selected element and of sin(theta)/lambda, where #UD lambda is the photon wavelengh and theta is incident angle. #UD This function can be approximated by a function: #UD #UD f0[k] = c + [SUM a_i*EXP(-b_i*(k^2)) ] #UD i=1,4 #UD #UD where k = sin(theta) / lambda and c, a_i and b_i #UD are the so called Cromer-Mann coefficients (see International #UD Tables vol. 4 or vol C; in vol. C refer to pg 500-502) and #UD tabulated in this file (in columns) : a1 a2 a3 a4 c b1 b2 b3 b4 #UD Note, this is only good out to sin(theta)/lambda < 2.0 [Angstrom^-1]. #UD (For a valid parametrization when sin(theta)/lambda > 2.0 see the DABAX #UD file f0_WaasKirf.dat). #UD After that, there is another functional fit which can be found on page #UD 487 (eq 6.1.1.16) in vol C. #UD The coeffients for the k < 2.0 case are stored in the file #UD f0_CromerMann.txt. #UD #UD The f0_CromerMann table has been created by using a program of John #UD Quintana (jpq@radish.dnd.nwu.edu) which reads in a block of the program #UD Lazy-pulverix. #UD The International Tables has 212 atoms in its list. Lazy-pulverix #UD has 214 including a dummy at the end (i.e. 214) and O2- which isn't #UD included in the International Tables. (no. 213). #UD Lazy-Pulverix is a programme to calculate theoretical x-ray and #UD neutrondiffraction powder patterns from Klaus Yvon, Wolfgang Jeitschko #UD and Erwin Parthe from the #UD #UD LABORATOIRE DE CRISTALLOGRAPHIE AUX RAYONS-X #UD UNIVERSITE DE GENEVE #UD 24 QUAI ERNEST ANSERMET #UD CH 1211 GENEVA 4 SWITZERLAND #UD TELEPHONE (022) 21 93 55 #UD #UD Modifications: #UD 98/10/09 Bug fixed: the symbols SS were PP exchanged. #UD Pointed out by Daniel Luebbert. #UD #UD #S 1 H #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 0.4930020 0.3229120 0.1401910 4.0810000E-02 3.0380001E-03 10.51090 26.12570 3.142360 57.79970 #S 1 H. #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 0.4899180 0.2620030 0.1967670 4.9879000E-02 1.3050000E-03 20.65930 7.740390 49.55190 2.201590 #S 1 H1- #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 0.8976610 0.5656160 0.4158150 0.1169730 2.3890000E-03 53.13680 15.18700 186.5760 3.567090 #S 2 He #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 0.8734000 0.6309000 0.3112000 0.1780000 6.3999998E-03 9.103700 3.356800 22.92760 0.9821000 #S 3 Li #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 1.128200 0.7508000 0.6175000 0.4653000 3.7700001E-02 3.954600 1.052400 85.39050 168.2610 #S 3 Li1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 0.6968000 0.7888000 0.3414000 0.1563000 1.6700000E-02 4.623700 1.955700 0.6316000 10.09530 #S 4 Be #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 1.591900 1.127800 0.5391000 0.7029000 3.8500000E-02 43.64270 1.862300 103.4830 0.5420000 #S 4 Be2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 6.260300 0.8849000 0.7993000 0.1647000 -6.109200 2.7000001E-03 0.8313000 2.275800 5.114600 #S 5 B #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 2.054500 1.332600 1.097900 0.7068000 -0.1932000 23.21850 1.021000 60.34980 0.1403000 #S 6 C #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 2.310000 1.020000 1.588600 0.8650000 0.2156000 20.84390 10.20750 0.5687000 51.65120 #S 6 C. #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 2.260690 1.561650 1.050750 0.8392590 0.2869770 22.69070 0.6566650 9.756180 55.59490 #S 7 N #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 12.21260 3.132200 2.012500 1.166300 -11.52900 5.7000001E-03 9.893300 28.99750 0.5826000 #S 8 O #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 3.048500 2.286800 1.546300 0.8670000 0.2508000 13.27710 5.701100 0.3239000 32.90890 #S 8 O1- #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 4.191600 1.639690 1.526730 -20.30700 21.94120 12.85730 4.172360 47.01790 -1.4040000E-02 #S 8 O2-. #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 4.758000 3.637000 0.000000 0.000000 1.594000 7.831000 30.05000 0.000000 0.000000 #S 9 F #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 3.539200 2.641200 1.517000 1.024300 0.2776000 10.28250 4.294400 0.2615000 26.14760 #S 9 F1- #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 3.632200 3.510570 1.260640 0.9407060 0.6533960 5.277560 14.73530 0.4422580 47.34370 #S 10 Ne #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 3.955300 3.112500 1.454600 1.125100 0.3515000 8.404200 3.426200 0.2306000 21.71840 #S 11 Na #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 4.762600 3.173600 1.267400 1.112800 0.6760000 3.285000 8.842200 0.3136000 129.4240 #S 11 Na1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 3.256500 3.936200 1.399800 1.003200 0.4040000 2.667100 6.115300 0.2001000 14.03900 #S 12 Mg #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 5.420400 2.173500 1.226900 2.307300 0.8584000 2.827500 79.26110 0.3808000 7.193700 #S 12 Mg2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 3.498800 3.837800 1.328400 0.8497000 0.4853000 2.167600 4.754200 0.1850000 10.14110 #S 13 Al #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 6.420200 1.900200 1.593600 1.964600 1.115100 3.038700 0.7426000 31.54720 85.08860 #S 13 Al3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 4.174480 3.387600 1.202960 0.5281370 0.7067860 1.938160 4.145530 0.2287530 8.285240 #S 14 Si #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 6.291500 3.035300 1.989100 1.541000 1.140700 2.438600 32.33370 0.6785000 81.69370 #S 14 Si. #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 5.662690 3.071640 2.624460 1.393200 1.247070 2.665200 38.66340 0.9169460 93.54580 #S 14 Si4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 4.439180 3.203450 1.194530 0.4165300 0.7462970 1.641670 3.437570 0.2149000 6.653650 #S 15 P #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 6.434500 4.179100 1.780000 1.490800 1.114900 1.906700 27.15700 0.5260000 68.16450 #S 16 S #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 6.905300 5.203400 1.437900 1.586300 0.8669000 1.467900 22.21510 0.2536000 56.17200 #S 17 Cl #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.46040 7.196400 6.255600 1.645500 -9.557400 1.0400000E-02 1.166200 18.51940 47.77840 #S 17 Cl1- #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.29150 7.208400 6.533700 2.338600 -16.37800 6.6000000E-03 1.171700 19.54240 60.44860 #S 18 Ar #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 7.484500 6.772300 0.6539000 1.644200 1.444500 0.9072000 14.84070 43.89830 33.39290 #S 19 K #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 8.218600 7.439800 1.051900 0.8659000 1.422800 12.79490 0.7748000 213.1870 41.68410 #S 19 K1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 7.957800 7.491700 6.359000 1.191500 -4.997800 12.63310 0.7674000 -2.0000001E-03 31.91280 #S 20 Ca #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 8.626600 7.387300 1.589900 1.021100 1.375100 10.44210 0.6599000 85.74840 178.4370 #S 20 Ca2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 15.63480 7.951800 8.437200 0.8537000 -14.87500 -7.4000000E-03 0.6089000 10.31160 25.99050 #S 21 Sc #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.189000 7.367900 1.640900 1.468000 1.332900 9.021300 0.5729000 136.1080 51.35310 #S 21 Sc3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 13.40080 8.027300 1.659430 1.579360 -6.666700 0.2985400 7.962900 -0.2860400 16.06620 #S 22 Ti #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.759500 7.355800 1.699100 1.902100 1.280700 7.850800 0.5000000 35.63380 116.1050 #S 22 Ti2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.114230 7.621740 2.279300 8.7898999E-02 0.8971550 7.524300 0.4575850 19.53610 61.65580 #S 22 Ti3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.73440 8.738160 5.256910 1.921340 -14.65200 0.2206100 7.047160 -0.1576200 15.97680 #S 22 Ti4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.51140 8.234730 2.013410 1.520800 -13.28000 0.1788470 6.670180 -0.2926300 12.94640 #S 23 V #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 10.29710 7.351100 2.070300 2.057100 1.219900 6.865700 0.4385000 26.89380 102.4780 #S 23 V2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 10.10600 7.354100 2.288400 2.2299999E-02 1.229800 6.881800 0.4409000 20.30040 115.1220 #S 23 V3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.431410 7.741900 2.153430 1.6865000E-02 0.6565650 6.395350 0.3833490 15.19080 63.96900 #S 23 V5+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 15.68870 8.142080 2.030810 -9.576000 1.714300 0.6790030 5.401350 9.972780 0.9404640 #S 24 Cr #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 10.64060 7.353700 3.324000 1.492200 1.183200 6.103800 0.3920000 20.26260 98.73990 #S 24 Cr2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.540340 7.750900 3.582740 0.5091070 0.6168980 5.660780 0.3442610 13.30750 32.42240 #S 24 Cr3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.680900 7.811360 2.876030 0.1135750 0.5182750 5.594630 0.3343930 12.82880 32.87610 #S 25 Mn #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.28190 7.357300 3.019300 2.244100 1.089600 5.340900 0.3432000 17.86740 83.75430 #S 25 Mn2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 10.80610 7.362000 3.526800 0.2184000 1.087400 5.279600 0.3435000 14.34300 41.32350 #S 25 Mn3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.845210 7.871940 3.565310 0.3236130 0.3939740 4.917970 0.2943930 10.81710 24.12810 #S 25 Mn4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 9.962530 7.970570 2.760670 5.4446999E-02 0.2518770 4.848500 0.2833030 10.48520 27.57300 #S 26 Fe #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.76950 7.357300 3.522200 2.304500 1.036900 4.761100 0.3072000 15.35350 76.88050 #S 26 Fe+2 #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.04240 7.374000 4.134600 0.4399000 1.009700 4.653800 0.3053000 12.05460 31.28090 #S 26 Fe3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.17640 7.386300 3.394800 7.2400004E-02 0.9707000 4.614700 0.3005000 11.67290 38.55660 #S 27 Co #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 12.28410 7.340900 4.003400 2.348800 1.011800 4.279100 0.2784000 13.53590 71.16920 #S 27 Co2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.22960 7.388300 4.739300 0.7108000 0.9324000 4.123100 0.2726000 10.24430 25.64660 #S 27 Co3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 10.33800 7.881730 4.767950 0.7255910 0.2866670 3.909690 0.2386680 8.355830 18.34910 #S 28 Ni #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 12.83760 7.292000 4.443800 2.380000 1.034100 3.878500 0.2565000 12.17630 66.34210 #S 28 Ni2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.41660 7.400500 5.344200 0.9773000 0.8614000 3.676600 0.2449000 8.873000 22.16260 #S 28 Ni3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 10.78060 7.758680 5.227460 0.8471140 0.3860440 3.547700 0.2231400 7.644680 16.96730 #S 29 Cu #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 13.33800 7.167600 5.615800 1.673500 1.191000 3.582800 0.2470000 11.39660 64.81260 #S 29 Cu1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.94750 7.357300 6.245500 1.557800 0.8900000 3.366900 0.2274000 8.662500 25.84870 #S 29 Cu2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.81680 7.111810 5.781350 1.145230 1.144310 3.374840 0.2440780 7.987600 19.89700 #S 30 Zn #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 14.07430 7.031800 5.165200 2.410000 1.304100 3.265500 0.2333000 10.31630 58.70970 #S 30 Zn2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 11.97190 7.386200 6.466800 1.394000 0.7807000 2.994600 0.2031000 7.082600 18.09950 #S 31 Ga #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 15.23540 6.700600 4.359100 2.962300 1.718900 3.066900 0.2412000 10.78050 61.41350 #S 31 Ga3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 12.69200 6.698830 6.066920 1.006600 1.535450 2.812620 0.2278900 6.364410 14.41220 #S 32 Ge #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 16.08160 6.374700 3.706800 3.683000 2.131300 2.850900 0.2516000 11.44680 54.76250 #S 32 Ge4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 12.91720 6.700030 6.067910 0.8590410 1.455720 2.537180 0.2058550 5.479130 11.60300 #S 33 As #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 16.67230 6.070100 3.431300 4.277900 2.531000 2.634500 0.2647000 12.94790 47.79720 #S 34 Se #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.00060 5.819600 3.973100 4.354300 2.840900 2.409800 0.2726000 15.23720 43.81630 #S 35 Br #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.17890 5.235800 5.637700 3.985100 2.955700 2.172300 16.57960 0.2609000 41.43280 #S 35 Br1- #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.17180 6.333800 5.575400 3.727200 3.177600 2.205900 19.33450 0.2871000 58.15350 #S 36 Kr #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.35550 6.728600 5.549300 3.537500 2.825000 1.938400 16.56230 0.2261000 39.39720 #S 37 Rb #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.17840 9.643500 5.139900 1.529200 3.487300 1.788800 17.31510 0.2748000 164.9340 #S 37 Rb1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.58160 7.659800 5.898100 2.781700 2.078200 1.713900 14.79570 0.1603000 31.20870 #S 38 Sr #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.56630 9.818400 5.422000 2.669400 2.506400 1.556400 14.09880 0.1664000 132.3760 #S 38 Sr2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.08740 8.137300 2.565400 -34.19300 41.40250 1.490700 12.69630 24.56510 -1.3800000E-02 #S 39 Y #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.77600 10.29460 5.726290 3.265880 1.912130 1.402900 12.80060 0.1255990 104.3540 #S 39 Y3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.92680 9.153100 1.767950 -33.10800 40.26020 1.354170 11.21450 22.65990 -1.3190000E-02 #S 40 Zr #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.87650 10.94800 5.417320 3.657210 2.069290 1.276180 11.91600 0.1176220 87.66270 #S 40 Zr4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.16680 10.05620 1.011180 -2.647900 9.414540 1.214800 10.14830 21.60540 -0.1027600 #S 41 Nb #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.61420 12.01440 4.041830 3.533460 3.755910 1.188650 11.76600 0.2047850 69.79570 #S 41 Nb3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.88120 18.06530 11.01770 1.947150 -12.91200 1.9175000E-02 1.133050 10.16210 28.33890 #S 41 Nb5+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.91630 13.34170 10.79900 0.3379050 -6.393400 1.124460 2.8781001E-02 9.282060 25.72280 #S 42 Mo #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 3.702500 17.23560 12.88760 3.742900 4.387500 0.2772000 1.095800 11.00400 61.65840 #S 42 Mo3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.16640 18.20170 11.74230 2.309510 -14.42100 1.4734000E-02 1.030310 9.536590 26.63070 #S 42 Mo5+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.01490 18.09920 11.46320 0.7406250 -14.31600 1.4345000E-02 1.022380 8.788090 23.34520 #S 42 Mo6+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 17.88710 11.17500 6.578910 0.0000000E+00 0.3449410 1.036490 8.480610 5.8881000E-02 0.0000000E+00 #S 43 Tc #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.13010 11.09480 4.649010 2.712630 5.404280 0.8641320 8.144870 21.57070 86.84720 #S 44 Ru #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.26740 12.91820 4.863370 1.567560 5.378740 0.8085200 8.434670 24.79970 94.29280 #S 44 Ru3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.56380 13.28850 9.326020 3.009640 -3.189200 0.8473290 8.371640 1.7662000E-02 22.88700 #S 44 Ru+4 #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.50030 13.17870 4.713040 2.185350 1.423570 0.8445820 8.125340 3.6495000E-02 20.85040 #S 45 Rh #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.29570 14.35010 4.734250 1.289180 5.328000 0.7515360 8.217580 25.87490 98.60620 #S 45 Rh3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.87850 14.12590 3.325150 -6.198900 11.86780 0.7642520 7.844380 21.24870 -1.0360000E-02 #S 45 Rh4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.85450 13.98060 2.534640 -5.652600 11.28350 0.7608250 7.624360 19.33170 -1.0200000E-02 #S 46 Pd #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.33190 15.50170 5.295370 0.6058440 5.265930 0.6986550 7.989290 25.20520 76.89860 #S 46 Pd2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.17010 15.20960 4.322340 0.0000000E+00 5.291600 0.6962190 7.555730 22.50570 0.0000000E+00 #S 46 Pd4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.24930 14.79000 2.892890 -7.949200 13.01740 0.6838390 7.148330 17.91440 5.1270002E-03 #S 47 Ag #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.28080 16.68850 4.804500 1.046300 5.179000 0.6446000 7.472600 24.66050 99.81560 #S 47 Ag1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.18120 15.97190 5.274750 0.3575340 5.215720 0.6461790 7.191230 21.73260 66.11470 #S 47 Ag2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.16430 16.24560 4.370900 0.0000000E+00 5.214040 0.6456430 7.185440 21.40720 0.0000000E+00 #S 48 Cd #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.22140 17.64440 4.461000 1.602900 5.069400 0.5946000 6.908900 24.70080 87.48250 #S 48 Cd2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.15140 17.25350 4.471280 0.0000000E+00 5.119370 0.5979220 6.806390 20.25210 0.0000000E+00 #S 49 In #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.16240 18.55960 4.294800 2.039600 4.939100 0.5476000 6.377600 25.84990 92.80290 #S 49 In3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.10450 18.11080 3.788970 0.0000000E+00 4.996350 0.5515220 6.324700 17.35950 0.0000000E+00 #S 50 Sn #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.18890 19.10050 4.458500 2.466300 4.782100 5.830300 0.5031000 26.89090 83.95710 #S 50 Sn2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.10940 19.05480 4.564800 0.4870000 4.786100 0.5036000 5.837800 23.37520 62.20610 #S 50 Sn4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.93330 19.71310 3.418200 1.9300001E-02 3.918200 5.764000 0.4655000 14.00490 -0.7583000 #S 51 Sb #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.64180 19.04550 5.037100 2.682700 4.590900 5.303400 0.4607000 27.90740 75.28250 #S 51 Sb3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 18.97550 18.93300 5.107890 0.2887530 4.696260 0.4671960 5.221260 19.59020 55.51130 #S 51 Sb5+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.86850 19.03020 2.412530 0.0000000E+00 4.692630 5.448530 0.4679730 14.12590 0.0000000E+00 #S 52 Te #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 19.96440 19.01380 6.144870 2.523900 4.352000 4.817420 0.4208850 28.52840 70.84030 #S 53 I #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.14720 18.99490 7.513800 2.273500 4.071200 4.347000 0.3814000 27.76600 66.87760 #S 53 I1- #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.23320 18.99700 7.806900 2.886800 4.071400 4.357900 0.3815000 29.52590 84.93040 #S 54 Xe #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.29330 19.02980 8.976700 1.990000 3.711800 3.928200 0.3440000 26.46590 64.26580 #S 55 Cs #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.38920 19.10620 10.66200 1.495300 3.335200 3.569000 0.3107000 24.38790 213.9040 #S 55 Cs1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.35240 19.12780 10.28210 0.9615000 3.279100 3.552000 0.3086000 23.71280 59.45650 #S 56 Ba #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.33610 19.29700 10.88800 2.695900 2.773100 3.216000 0.2756000 20.20730 167.2020 #S 56 Ba2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.18070 19.11360 10.90540 0.7736340 3.029020 3.213670 0.2833100 20.05580 51.74600 #S 57 La #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.57800 19.59900 11.37270 3.287190 2.146780 2.948170 0.2444750 18.77260 133.1240 #S 57 La3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.24890 19.37630 11.63230 0.3360480 2.408600 2.920700 0.2506980 17.82110 54.94530 #S 58 Ce #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.16710 19.76950 11.85130 3.330490 1.862640 2.812190 0.2268360 17.60830 127.1130 #S 58 Ce3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.80360 19.55900 11.93690 0.6123760 2.090130 2.776910 0.2315400 16.54080 43.16920 #S 58 Ce4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.32350 19.81860 12.12330 0.1445830 1.591800 2.659410 0.2188500 15.79920 62.23550 #S 59 Pr #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 22.04400 19.66970 12.38560 2.824280 2.058300 2.773930 0.2220870 16.76690 143.6440 #S 59 Pr3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.37270 19.74910 12.13290 0.9751800 1.771320 2.645200 0.2142990 15.32300 36.40650 #S 59 Pr4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.94130 20.05390 12.46680 0.2966890 1.242850 2.544670 0.2024810 14.81370 45.46430 #S 60 Nd #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 22.68450 19.68470 12.77400 2.851370 1.984860 2.662480 0.2106280 15.88500 137.9030 #S 60 Nd3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.96100 19.93390 12.12000 1.510310 1.475880 2.527220 0.1992370 14.17830 30.87170 #S 61 Pm #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 23.34050 19.60950 13.12350 2.875160 2.028760 2.562700 0.2020880 15.10090 132.7210 #S 61 Pm3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 22.55270 20.11080 12.06710 2.074920 1.194990 2.417400 0.1857690 13.12750 27.44910 #S 62 Sm #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 24.00420 19.42580 13.43960 2.896040 2.209630 2.472740 0.1964510 14.39960 128.0070 #S 62 Sm3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 23.15040 20.25990 11.92020 2.714880 0.9545860 2.316410 0.1740810 12.15710 24.82420 #S 63 Eu #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 24.62740 19.08860 13.76030 2.922700 2.574500 2.387900 0.1942000 13.75460 123.1740 #S 63 Eu2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 24.00630 19.95040 11.80340 3.872430 1.363890 2.277830 0.1735300 11.60960 26.51560 #S 63 Eu3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 23.74970 20.37450 11.85090 3.265030 0.7593440 2.222580 0.1639400 11.31100 22.99660 #S 64 Gd #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 25.07090 19.07980 13.85180 3.545450 2.419600 2.253410 0.1819510 12.93310 101.3980 #S 64 Gd3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 24.34660 20.42080 11.87080 3.714900 0.6450890 2.135530 0.1555250 10.57820 21.70290 #S 65 Tb #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 25.89760 18.21850 14.31670 2.953540 3.583240 2.242560 0.1961430 12.66480 115.3620 #S 65 Tb3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 24.95590 20.32710 12.24710 3.773000 0.6919670 2.056010 0.1495250 10.04990 21.27730 #S 66 Dy #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 26.50700 17.63830 14.55960 2.965770 4.297280 2.180200 0.2021720 12.18990 111.8740 #S 66 Dy3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 25.53950 20.28610 11.98120 4.500730 0.6896900 1.980400 0.1433840 9.349720 19.58100 #S 67 Ho #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 26.90490 17.29400 14.55830 3.638370 4.567960 2.070510 0.1979400 11.44070 92.65660 #S 67 Ho3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 26.12960 20.09940 11.97880 4.936760 0.8527950 1.910720 0.1393580 8.800180 18.59080 #S 68 Er #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 27.65630 16.42850 14.97790 2.982330 5.920460 2.073560 0.2235450 11.36040 105.7030 #S 68 Er3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 26.72200 19.77480 12.15060 5.173790 1.176130 1.846590 0.1372900 8.362250 17.89740 #S 69 Tm #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.18190 15.88510 15.15420 2.987060 6.756210 2.028590 0.2388490 10.99750 102.9610 #S 69 Tm3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 27.30830 19.33200 12.33390 5.383480 1.639290 1.787110 0.1369740 7.967780 17.29220 #S 70 Yb #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.66410 15.43450 15.30870 2.989630 7.566720 1.988900 0.2571190 10.66470 100.4170 #S 70 Yb2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.12090 17.68170 13.33350 5.146570 3.709830 1.785030 0.1599700 8.183040 20.39000 #S 70 Yb3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 27.89170 18.76140 12.60720 5.476470 2.260010 1.732720 0.1387900 7.644120 16.81530 #S 71 Lu #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.94760 15.22080 15.10000 3.716010 7.976280 1.901820 9.985190 0.2610330 84.32980 #S 71 Lu3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.46280 18.12100 12.84290 5.594150 2.975730 1.682160 0.1422920 7.337270 16.35350 #S 72 Hf #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 29.14400 15.17260 14.75860 4.300130 8.581540 1.832620 9.599900 0.2751160 72.02900 #S 72 Hf4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.81310 18.46010 12.72850 5.599270 2.396990 1.591360 0.1289030 6.762320 14.03660 #S 73 Ta #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 29.20240 15.22930 14.51350 4.764920 9.243540 1.773330 9.370460 0.2959770 63.36440 #S 73 Ta5+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 29.15870 18.84070 12.82680 5.386950 1.785550 1.507110 0.1167410 6.315240 12.42440 #S 74 W #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 29.08180 15.43000 14.43270 5.119820 9.887500 1.720290 9.225900 0.3217030 57.05600 #S 74 W6+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 29.49360 19.37630 13.05440 5.064120 1.010740 1.427550 0.1046210 5.936670 11.19720 #S 75 Re #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.76210 15.71890 14.55640 5.441740 10.47200 1.671910 9.092270 0.3505000 52.08610 #S 76 Os #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.18940 16.15500 14.93050 5.675890 11.00050 1.629030 8.979480 0.3826610 48.16470 #S 76 Os4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 30.41900 15.26370 14.74580 5.067950 6.498040 1.371130 6.847060 0.1651910 18.00300 #S 77 Ir #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 27.30490 16.72960 15.61150 5.833770 11.47220 1.592790 8.865530 0.4179160 45.00110 #S 77 Ir3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 30.41560 15.86200 13.61450 5.820080 8.279030 1.343230 7.109090 0.2046330 20.32540 #S 77 Ir4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 30.70580 15.55120 14.23260 5.536720 6.968240 1.309230 6.719830 0.1672520 17.49110 #S 78 Pt #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 27.00590 17.76390 15.71310 5.783700 11.68830 1.512930 8.811740 0.4245930 38.61030 #S 78 Pt2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 29.84290 16.72240 13.21530 6.352340 9.853290 1.329270 7.389790 0.2632970 22.94260 #S 78 Pt4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 30.96120 15.98290 13.73480 5.920340 7.395340 1.248130 6.608340 0.1686400 16.93920 #S 79 Au #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 16.88190 18.59130 25.55820 5.860000 12.06580 0.4611000 8.621600 1.482600 36.39560 #S 79 Au1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 28.01090 17.82040 14.33590 6.580770 11.22990 1.353210 7.739500 0.3567520 26.40430 #S 79 Au3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 30.68860 16.90290 12.78010 6.523540 9.096800 1.219900 6.828720 0.2128670 18.65900 #S 80 Hg #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 20.68090 19.04170 21.65750 5.967600 12.60890 0.5450000 8.448400 1.572900 38.32460 #S 80 Hg1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 25.08530 18.49730 16.88830 6.482160 12.02050 1.395070 7.651050 0.4433780 28.22620 #S 80 Hg2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 29.56410 18.06000 12.83740 6.899120 10.62680 1.211520 7.056390 0.2847380 20.74820 #S 81 Tl #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 27.54460 19.15840 15.53800 5.525930 13.17460 0.6551500 8.707510 1.963470 45.81490 #S 81 Tl1+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.39850 20.47230 18.74780 6.828470 12.52580 1.471100 0.5173940 7.434630 28.84820 #S 81 Tl3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 30.86950 18.38410 11.93280 7.005740 9.802700 1.100800 6.538520 0.2190740 17.21140 #S 82 Pb #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 31.06170 13.06370 18.44200 5.969600 13.41180 0.6902000 2.357600 8.618000 47.25790 #S 82 Pb2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.78860 19.56820 19.14060 7.011070 12.47340 1.336600 0.4883830 6.772700 23.81320 #S 82 Pb4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 32.12440 18.80030 12.01750 6.968860 8.084280 1.005660 6.109260 0.1470410 14.71400 #S 83 Bi #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 33.36890 12.95100 16.58770 6.469200 13.57820 0.7040000 2.923800 8.793700 48.00930 #S 83 Bi3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 21.80530 19.50260 19.10530 7.102950 12.47110 1.235600 6.241490 0.4699990 20.31850 #S 83 Bi5+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 33.53640 25.09460 19.24970 6.915550 -6.799400 0.9165400 3.9042000E-02 5.714140 12.82850 #S 84 Po #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 34.67260 15.47330 13.11380 7.025880 13.67700 0.7009990 3.550780 9.556420 47.00450 #S 85 At #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.31630 19.02110 9.498870 7.425180 13.71080 0.6858700 3.974580 11.38240 45.47150 #S 86 Rn #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.56310 21.28160 8.003700 7.443300 13.69050 0.6631000 4.069100 14.04220 44.24730 #S 87 Fr #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.92990 23.05470 12.14390 2.112530 13.72470 0.6464530 4.176190 23.10520 150.6450 #S 88 Ra #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.76300 22.90640 12.47390 3.210970 13.62110 0.6163410 3.871350 19.98870 142.3250 #S 88 Ra2+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.21500 21.67000 7.913420 7.650780 13.54310 0.6049090 3.576700 12.60100 29.84360 #S 89 Ac #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.65970 23.10320 12.59770 4.086550 13.52660 0.5890920 3.651550 18.59900 117.0200 #S 89 Ac3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.17360 22.11120 8.192160 7.055450 13.46370 0.5796890 3.414370 12.91870 25.94430 #S 90 Th #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.56450 23.42190 12.74730 4.807030 13.43140 0.5633590 3.462040 17.83090 99.17220 #S 90 Th4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.10070 22.44180 9.785540 5.294440 13.37600 0.5550540 3.244980 13.46610 23.95330 #S 91 Pa #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.88470 23.29480 14.18910 4.172870 13.42870 0.5477510 3.415190 16.92350 105.2510 #S 92 U #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 36.02280 23.41280 14.94910 4.188000 13.39660 0.5293000 3.325300 16.09270 100.6130 #S 92 U3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.57470 22.52590 12.21650 5.370730 13.30920 0.5204800 3.122930 12.71480 26.33940 #S 92 U4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.37150 22.53260 12.02910 4.798400 13.26710 0.5165980 3.050530 12.57230 23.45820 #S 92 U6+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 34.85090 22.75840 14.00990 1.214570 13.16650 0.5070790 2.890300 13.17670 25.20170 #S 93 Np #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 36.18740 23.59640 15.64020 4.185500 13.35730 0.5119290 3.253960 15.36220 97.49080 #S 93 Np3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.01360 22.72860 14.38840 1.756690 13.11300 0.4898100 2.810990 12.33000 22.65810 #S 93 Np4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 36.52540 23.80830 16.77070 3.479470 13.38120 0.4993840 3.263710 14.94550 105.9800 #S 93 Np6+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.70740 22.61300 12.98980 5.432270 13.25440 0.5023220 3.038070 12.14490 25.49280 #S 94 Pu #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.51030 22.57870 12.77660 4.921590 13.21160 0.4986260 2.966270 11.94840 22.75020 #S 94 Pu3+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.84000 22.71690 13.58070 5.660160 13.19910 0.4849380 2.961180 11.53310 24.39920 #S 94 Pu4+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.64930 22.64600 13.35950 5.188310 13.15550 0.4814220 2.890200 11.31600 21.83010 #S 94 Pu6+ #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 35.17360 22.71810 14.76350 2.286780 13.05820 0.4732040 2.738480 11.55300 20.93030 #S 95 Am #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 36.67060 24.09920 17.34150 3.493310 13.35920 0.4836290 3.206470 14.31360 102.2730 #S 96 Cm #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 36.64880 24.40960 17.39900 4.216650 13.28870 0.4651540 3.089970 13.43460 88.48340 #S 97 Bk #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 36.78810 24.77360 17.89190 4.232840 13.27540 0.4510180 3.046190 12.89460 86.00300 #S 98 Cf #N 9 #L a1 a2 a3 a4 c b1 b2 b3 b4 36.91850 25.19950 18.33170 4.243910 13.26740 0.4375330 3.007750 12.40440 83.78810