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(5) AD B(5) 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) + a5*exp(-b4*s*s) AD AD This is the 5 Gaussian approximation AD Ref: Int.Tab. vol C pp. 282-283 (Table 4.3.2.2) for values a1-a5, b1-b5 AD AD ID atom identifier AD IWT atomic weight AD IELEC number of electrons AD C it is 0 AD A(5) coefficient for structure factor calculation AD B(5) coefficient for structure factor calculation AD CU(2) these are 0-s AD MO(2) these are 0-s H 1 1 0.000000 0.034900 0.120100 0.197000 0.057300 0.119500 0.534700 3.586700 12.347100 18.952499 38.626900 0.000000 0.000000 0.000000 0.000000 He 2 2 0.000000 0.031700 0.083800 0.152600 0.133400 0.016400 0.250700 1.475100 4.493800 12.664600 31.165300 0.000000 0.000000 0.000000 0.000000 Li 3 3 0.000000 0.075000 0.224900 0.554800 1.495400 0.935400 0.386400 2.938300 15.382900 53.554501 138.733704 0.000000 0.000000 0.000000 0.000000 Be 4 4 0.000000 0.078000 0.221000 0.674000 1.386700 0.692500 0.313100 2.238100 10.151700 30.906099 78.327301 0.000000 0.000000 0.000000 0.000000 B 5 5 0.000000 0.090900 0.255100 0.773800 1.213600 0.460600 0.299500 2.115500 8.381600 24.129200 63.131401 0.000000 0.000000 0.000000 0.000000 C 6 6 0.000000 0.089300 0.256300 0.757000 1.048700 0.357500 0.246500 1.710000 6.409400 18.611300 50.252300 0.000000 0.000000 0.000000 0.000000 N 7 7 0.000000 0.102200 0.321900 0.798200 0.819700 0.171500 0.245100 1.748100 6.192500 17.389400 48.143101 0.000000 0.000000 0.000000 0.000000 O 8 8 0.000000 0.097400 0.292100 0.691000 0.699000 0.203900 0.206700 1.381500 4.694300 12.710500 32.472599 0.000000 0.000000 0.000000 0.000000 F 9 9 0.000000 0.108300 0.317500 0.648700 0.584600 0.142100 0.205700 1.343900 4.278800 11.393200 28.788099 0.000000 0.000000 0.000000 0.000000 Ne 10 10 0.000000 0.126900 0.353500 0.558200 0.467400 0.146000 0.220000 1.377900 4.020300 9.493400 23.127800 0.000000 0.000000 0.000000 0.000000 Na 11 11 0.000000 0.214200 0.685300 0.769200 1.658900 1.448200 0.333400 2.344600 10.083000 48.303699 138.270004 0.000000 0.000000 0.000000 0.000000 Mg 12 12 0.000000 0.231400 0.686600 0.967700 2.188200 1.133900 0.327800 2.272000 10.924100 39.289799 101.974800 0.000000 0.000000 0.000000 0.000000 Al 13 13 0.000000 0.239000 0.657300 1.201100 2.558600 1.231200 0.313800 2.106300 10.416300 34.455200 98.534401 0.000000 0.000000 0.000000 0.000000 Si 14 14 0.000000 0.251900 0.637200 1.379500 2.508200 1.050000 0.307500 2.017400 9.674600 29.374399 80.473198 0.000000 0.000000 0.000000 0.000000 P 15 15 0.000000 0.254800 0.610600 1.454100 2.320400 0.847700 0.290800 1.874000 8.517600 24.343399 63.299599 0.000000 0.000000 0.000000 0.000000 S 16 16 0.000000 0.249700 0.562800 1.389900 2.186500 0.771500 0.268100 1.671100 7.026700 19.537701 50.388802 0.000000 0.000000 0.000000 0.000000 Cl 17 17 0.000000 0.244300 0.539700 1.391900 2.019700 0.662100 0.246800 1.524200 6.153700 16.668699 42.308601 0.000000 0.000000 0.000000 0.000000 Ar 18 18 0.000000 0.238500 0.501700 1.342800 1.889900 0.607900 0.228900 1.369400 5.256100 14.092800 35.536098 0.000000 0.000000 0.000000 0.000000 K 19 19 0.000000 0.411500 1.403100 2.278400 2.674200 2.216200 0.370300 3.387400 13.102900 68.959198 194.432907 0.000000 0.000000 0.000000 0.000000 Ca 20 20 0.000000 0.405400 1.388000 2.160200 3.753200 2.206300 0.349900 3.099100 11.960800 53.935299 142.389206 0.000000 0.000000 0.000000 0.000000 Sc 21 21 0.000000 0.378700 1.218100 2.059400 3.261800 2.387000 0.313300 2.585600 9.581300 41.768799 116.728203 0.000000 0.000000 0.000000 0.000000 Ti 22 22 0.000000 0.382500 1.259800 2.000800 3.061700 2.069400 0.304000 2.486300 9.278300 39.075100 109.458298 0.000000 0.000000 0.000000 0.000000 V 23 23 0.000000 0.387600 1.275000 1.910900 2.831400 1.897900 0.296700 2.378000 8.798100 35.952801 101.720100 0.000000 0.000000 0.000000 0.000000 Cr 24 24 0.000000 0.404600 1.369600 1.894100 2.080000 1.219600 0.298600 2.395800 9.140600 37.470100 113.712097 0.000000 0.000000 0.000000 0.000000 Mn 25 25 0.000000 0.379600 1.209400 1.781500 2.542000 1.593700 0.269900 2.045500 7.472600 31.060400 91.562202 0.000000 0.000000 0.000000 0.000000 Fe 26 26 0.000000 0.394600 1.272500 1.703100 2.314000 1.479500 0.271700 2.044300 7.600700 29.971399 86.226501 0.000000 0.000000 0.000000 0.000000 Co 27 27 0.000000 0.411800 1.316100 1.649300 2.193000 1.283000 0.274200 2.037200 7.720500 29.968000 84.938301 0.000000 0.000000 0.000000 0.000000 Ni 28 28 0.000000 0.386000 1.176500 1.545100 2.073000 1.381400 0.247800 1.766000 6.310700 25.220400 74.314598 0.000000 0.000000 0.000000 0.000000 Cu 29 29 0.000000 0.431400 1.320800 1.523600 1.467100 0.856200 0.269400 1.922300 7.347400 28.989201 90.624603 0.000000 0.000000 0.000000 0.000000 Zn 30 30 0.000000 0.428800 1.264600 1.447200 1.829400 1.093400 0.259300 1.799800 6.750000 25.586000 73.528397 0.000000 0.000000 0.000000 0.000000 Ga 31 31 0.000000 0.481800 1.403200 1.656100 2.460500 1.105400 0.282500 1.978500 8.754600 32.523800 98.552299 0.000000 0.000000 0.000000 0.000000 Ge 32 32 0.000000 0.465500 1.301400 1.608800 2.699800 1.300300 0.264700 1.792600 7.607100 26.554100 77.523804 0.000000 0.000000 0.000000 0.000000 As 33 33 0.000000 0.451700 1.222900 1.585200 2.795800 1.263800 0.249300 1.643600 6.815400 22.368099 62.039001 0.000000 0.000000 0.000000 0.000000 Se 34 34 0.000000 0.447700 1.167800 1.584300 2.808700 1.195600 0.240500 1.544200 6.323100 19.461000 52.023300 0.000000 0.000000 0.000000 0.000000 Br 35 35 0.000000 0.479800 1.194800 1.869500 2.695300 0.820300 0.250400 1.596300 6.965300 19.849199 50.323299 0.000000 0.000000 0.000000 0.000000 Kr 36 36 0.000000 0.454600 1.099300 1.769600 2.706800 0.867200 0.230900 1.427900 5.944900 16.675200 42.224300 0.000000 0.000000 0.000000 0.000000 Rb 37 37 0.000000 1.016000 2.852800 3.546600 -7.780400 12.114800 0.485300 5.092500 25.785101 130.451508 138.677505 0.000000 0.000000 0.000000 0.000000 Sr 38 38 0.000000 0.670300 1.492600 3.336800 4.460000 3.150100 0.319000 2.228700 10.350400 52.329102 151.221603 0.000000 0.000000 0.000000 0.000000 Y 39 39 0.000000 0.689400 1.547400 3.245000 4.212600 2.976400 0.318900 2.290400 10.006200 44.077099 125.012001 0.000000 0.000000 0.000000 0.000000 Zr 40 40 0.000000 0.671900 1.468400 3.166800 3.955700 2.892000 0.303600 2.124900 8.923600 36.845798 108.204903 0.000000 0.000000 0.000000 0.000000 Nb 41 41 0.000000 0.612300 1.267700 3.034800 3.384100 2.368300 0.270900 1.768300 7.248900 27.946501 98.562401 0.000000 0.000000 0.000000 0.000000 Mo 42 42 0.000000 0.677300 1.479800 3.178800 3.082400 1.838400 0.292000 2.060600 8.112900 30.533600 100.065804 0.000000 0.000000 0.000000 0.000000 Tc 43 43 0.000000 0.708200 1.639200 3.199300 3.432700 1.871100 0.297600 2.210600 8.524600 33.145599 96.637703 0.000000 0.000000 0.000000 0.000000 Ru 44 44 0.000000 0.673500 1.493400 3.096600 2.725400 1.559700 0.277300 1.971600 7.324900 26.689100 90.558098 0.000000 0.000000 0.000000 0.000000 Rh 45 45 0.000000 0.641300 1.369000 2.985400 2.695200 1.543300 0.258000 1.772100 6.385400 23.254900 85.151703 0.000000 0.000000 0.000000 0.000000 Pd 46 46 0.000000 0.590400 1.177500 2.651900 2.287500 0.868900 0.232400 1.501900 5.159100 15.542800 46.821301 0.000000 0.000000 0.000000 0.000000 Ag 47 47 0.000000 0.637700 1.379000 2.829400 2.363100 1.455300 0.246600 1.697400 5.765600 20.094299 76.737198 0.000000 0.000000 0.000000 0.000000 Cd 48 48 0.000000 0.636400 1.424700 2.780200 2.597300 1.788600 0.240700 1.682300 5.658800 20.721901 69.110901 0.000000 0.000000 0.000000 0.000000 In 49 49 0.000000 0.676800 1.658900 2.774000 3.183500 2.132600 0.252200 1.854500 6.293600 25.145700 84.544800 0.000000 0.000000 0.000000 0.000000 Sn 50 50 0.000000 0.722400 1.961000 2.716100 3.560300 1.897200 0.265100 2.060400 7.301100 27.549299 81.334900 0.000000 0.000000 0.000000 0.000000 Sb 51 51 0.000000 0.710600 1.924700 2.614900 3.832200 1.889900 0.256200 1.964600 6.885200 24.764799 68.916801 0.000000 0.000000 0.000000 0.000000 Te 52 52 0.000000 0.694700 1.869000 2.535600 4.001300 1.895500 0.245900 1.854200 6.441100 22.173000 59.220600 0.000000 0.000000 0.000000 0.000000 I 53 53 0.000000 0.704700 1.948400 2.594000 4.152600 1.505700 0.245500 1.863800 6.763900 21.800699 56.439499 0.000000 0.000000 0.000000 0.000000 Xe 54 54 0.000000 0.673700 1.790800 2.412900 4.210000 1.705800 0.230500 1.689000 5.821800 18.392799 47.249599 0.000000 0.000000 0.000000 0.000000 Cs 55 55 0.000000 1.270400 3.801800 5.661800 0.920500 4.810500 0.435600 4.205800 23.434200 136.778305 171.756104 0.000000 0.000000 0.000000 0.000000 Ba 56 56 0.000000 0.904900 2.607600 4.849800 5.160300 4.738800 0.306600 2.436300 12.182100 54.613499 161.997803 0.000000 0.000000 0.000000 0.000000 La 57 57 0.000000 0.840500 2.386300 4.613900 5.151400 4.794900 0.279100 2.141000 10.340000 41.914799 132.020401 0.000000 0.000000 0.000000 0.000000 Ce 58 58 0.000000 0.855100 2.391500 4.577200 5.027800 4.511800 0.280500 2.120000 10.180800 42.063301 130.989304 0.000000 0.000000 0.000000 0.000000 Pr 59 59 0.000000 0.909600 2.531300 4.526600 4.637600 4.369000 0.293900 2.247100 10.826600 48.884201 147.602005 0.000000 0.000000 0.000000 0.000000 Nd 60 60 0.000000 0.880700 2.418300 4.444800 4.685800 4.172500 0.280200 2.083600 10.035700 47.450600 146.997604 0.000000 0.000000 0.000000 0.000000 Pm 61 61 0.000000 0.947100 2.546300 4.352300 4.478900 3.908000 0.297700 2.227600 10.576200 49.361900 145.358002 0.000000 0.000000 0.000000 0.000000 Sm 62 62 0.000000 0.969900 2.583700 4.277800 4.457500 3.598500 0.300300 2.244700 10.648700 50.799400 146.417892 0.000000 0.000000 0.000000 0.000000 Eu 63 63 0.000000 0.869400 2.241300 3.919600 3.969400 4.549800 0.265300 1.859000 8.399800 36.739700 125.708900 0.000000 0.000000 0.000000 0.000000 Gd 64 64 0.000000 0.967300 2.470200 4.114800 4.497200 3.209900 0.290900 2.101400 9.706700 43.426998 125.947403 0.000000 0.000000 0.000000 0.000000 Tb 65 65 0.000000 0.932500 2.367300 3.879100 3.967400 3.799600 0.276100 1.951100 8.929600 41.593700 131.012207 0.000000 0.000000 0.000000 0.000000 Dy 66 66 0.000000 0.950500 2.370500 3.821800 4.047100 3.445100 0.277300 1.946900 8.886200 43.093800 133.139603 0.000000 0.000000 0.000000 0.000000 Ho 67 67 0.000000 0.924800 2.242800 3.618200 3.791000 3.791200 0.266000 1.818300 7.965500 33.112900 101.813904 0.000000 0.000000 0.000000 0.000000 Er 68 68 0.000000 1.037300 2.482400 3.655800 3.892500 3.005600 0.294400 2.079700 9.415600 45.805599 132.772003 0.000000 0.000000 0.000000 0.000000 Tm 69 69 0.000000 1.007500 2.378700 3.544000 3.693200 3.175900 0.281600 1.948600 8.716200 41.841999 125.031998 0.000000 0.000000 0.000000 0.000000 Yb 70 70 0.000000 1.034700 2.391100 3.461900 3.655600 3.005200 0.285500 1.967900 8.761900 42.330399 125.649902 0.000000 0.000000 0.000000 0.000000 Lu 71 71 0.000000 0.992700 2.243600 3.355400 3.781300 3.099400 0.270100 1.807300 7.811200 34.484901 103.352600 0.000000 0.000000 0.000000 0.000000 Hf 72 72 0.000000 1.029500 2.291100 3.411000 3.949700 2.492500 0.276100 1.862500 8.096100 34.271198 98.529503 0.000000 0.000000 0.000000 0.000000 Ta 73 73 0.000000 1.019000 2.229100 3.409700 3.925200 2.267900 0.269400 1.796200 7.694400 31.094200 91.108902 0.000000 0.000000 0.000000 0.000000 W 74 74 0.000000 0.985300 2.116700 3.357000 3.798100 2.279800 0.256900 1.674500 7.009800 26.923401 81.390999 0.000000 0.000000 0.000000 0.000000 Re 75 75 0.000000 0.991400 2.085800 3.453100 3.881200 1.852600 0.254800 1.651800 6.884500 26.723400 81.721497 0.000000 0.000000 0.000000 0.000000 Os 76 76 0.000000 0.981300 2.032200 3.366500 3.623500 1.974100 0.248700 1.597300 6.473700 23.281700 70.925400 0.000000 0.000000 0.000000 0.000000 Ir 77 77 0.000000 1.019400 2.064500 3.442500 3.491400 1.697600 0.255400 1.647500 6.596600 23.226900 70.027199 0.000000 0.000000 0.000000 0.000000 Pt 78 78 0.000000 0.914800 1.809600 3.213400 3.295300 1.575400 0.226300 1.381300 5.324300 17.598700 60.017101 0.000000 0.000000 0.000000 0.000000 Au 79 79 0.000000 0.967400 1.891600 3.399300 3.052400 1.260700 0.235800 1.471200 5.675800 18.711901 61.528599 0.000000 0.000000 0.000000 0.000000 Hg 80 80 0.000000 1.003300 1.946900 3.439600 3.154800 1.418000 0.241300 1.529800 5.800900 19.452000 60.575298 0.000000 0.000000 0.000000 0.000000 Tl 81 81 0.000000 1.068900 2.103800 3.603900 3.492700 1.828300 0.254000 1.671500 6.350900 23.153099 78.709900 0.000000 0.000000 0.000000 0.000000 Pb 82 82 0.000000 1.089100 2.186700 3.616000 3.803100 1.899400 0.255200 1.717400 6.513100 23.917000 74.703903 0.000000 0.000000 0.000000 0.000000 Bi 83 83 0.000000 1.100700 2.230600 3.568900 4.154900 2.038200 0.254600 1.735100 6.494800 23.646400 70.377998 0.000000 0.000000 0.000000 0.000000 Po 84 84 0.000000 1.156800 2.435300 3.645900 4.406400 1.717900 0.264800 1.878600 7.174900 25.176600 69.282097 0.000000 0.000000 0.000000 0.000000 At 85 85 0.000000 1.090900 2.197600 3.383100 4.670000 2.127700 0.246600 1.670700 6.019700 20.765699 57.266300 0.000000 0.000000 0.000000 0.000000 Rn 86 86 0.000000 1.075600 2.163000 3.317800 4.885200 2.048900 0.240200 1.616900 5.764400 19.456800 52.500900 0.000000 0.000000 0.000000 0.000000 Fr 87 87 0.000000 1.428200 3.508100 5.676700 4.196400 3.894600 0.318300 2.688900 13.481600 54.386600 200.832108 0.000000 0.000000 0.000000 0.000000 Ra 88 88 0.000000 1.312700 3.124300 5.298800 5.389100 5.413300 0.288700 2.289700 10.827600 43.538898 145.610901 0.000000 0.000000 0.000000 0.000000 Ac 89 89 0.000000 1.312800 3.102100 5.338500 5.961100 4.756200 0.286100 2.250900 10.528700 41.779598 128.297302 0.000000 0.000000 0.000000 0.000000 Th 90 90 0.000000 1.255300 2.917800 5.086200 6.120600 4.712200 0.270100 2.063600 9.305100 34.597698 107.919998 0.000000 0.000000 0.000000 0.000000 Pa 91 91 0.000000 1.321800 3.144400 5.437100 5.644400 4.010700 0.282700 2.225000 10.245400 41.116199 124.444901 0.000000 0.000000 0.000000 0.000000 U 92 92 0.000000 1.338200 3.204300 5.455800 5.483900 3.634200 0.283800 2.245200 10.251900 41.725101 124.902298 0.000000 0.000000 0.000000 0.000000 Np 93 93 0.000000 1.519300 4.005300 6.532700 -0.140200 6.748900 0.321300 2.820600 14.887800 68.910301 81.725700 0.000000 0.000000 0.000000 0.000000 Pu 94 94 0.000000 1.351700 3.293700 5.321300 4.646600 3.571400 0.281300 2.241800 9.995200 42.793900 132.173904 0.000000 0.000000 0.000000 0.000000 Am 95 95 0.000000 1.213500 2.796200 4.754500 4.573100 4.478600 0.248300 1.843700 7.542100 29.384100 112.457901 0.000000 0.000000 0.000000 0.000000 Cm 96 96 0.000000 1.293700 3.110000 5.039300 4.754600 3.503100 0.263800 2.034100 8.710100 35.299198 109.497200 0.000000 0.000000 0.000000 0.000000 Bk 97 97 0.000000 1.291500 3.102300 4.930900 4.600900 3.466100 0.261100 2.002300 8.437700 34.155899 105.891098 0.000000 0.000000 0.000000 0.000000 Cf 98 98 0.000000 1.208900 2.739100 4.348200 4.004700 4.649700 0.242100 1.748700 6.726200 23.215300 80.310799 0.000000 0.000000 0.000000 0.000000