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f0_CromerMann_old1968.dat
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f0_CromerMann_old1968.dat
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#F CromerMann_old1968.dat
#D Mon Sep 30 14:50:02 2002
#UT Parametrization of f0 (the non-dispersive part of the atomic scttering factor) vs sin(theta/lambda).
#UF0TYPE PARAMETRIZATION ; TABLE OR PARAMETRIZATION?
#UIDL xf0
#C This file has been created using f0_CromerMann_old1968.pro
#C This file belongs to the DABAX library. More information on
#C DABAX can be found at:
#C http://www.esrf.fr/computing/scientific/dabax
#UD Parametrization of f0 (the non-dispersive part of the atomic scttering 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.
#UD The data contained in this file (f0_CromerMann_old1967.dat) are
#UD the coefficients of the original paper:
#UD X-ray scattering factors computed from numerical Hartree-Fock wave functions
#UD by Don T. Cromer and Joseph B. Mann
#UD Acta Cryst. (1968) A24,321
#UD
#UD The data in this file has been extracted from the file sf_inc.f
#UD of the library by Brennan and Cowan (S. Brennan and P.L. Cowan (1992)
#UD Rev. Sci. Instrum. 63, 850)
#UD The program suite described by Brennan and Cowan (1992) is
#UD available by ftp from the authors from
#UD http://www-ssrl.slac.stanford.edu/absorb.html or
#UD ftp://ftpa.aps.anl.gov/pub/cross-section_codes/sb-1.0.tar.Z
#UD
#UD A more recent and accurate set of coefficients can be found in the
#UD International Tables for X-ray Crystallography, vol. 4 or vol C;
#UD in vol. C refer to pg 500-502). The latest coefficients are in
#UD DABAX file f0_CromerMann.dat
#UD
#UD Note, this is only good out to sin(theta)/lambda < 1.50 [Angstrom^-1].
#UD After that, there is another functional fit which can be found on page
#UD 487 (eq 6.1.1.16) in vol C of the International Tables.
#UD See DABAX file f0_WaasKirf.dat for a parametrization valid in the
#UD whole 0<sin(theta)/lambda<6 range.
#UD
#UD Column description: a1 a2 a3 a4 c b1 b2 b3 b4
#UD
#S 1 H
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
0.384220004 0.363469988 0.138160005 0.107859999 6.250000093E-03 10.9070997 4.30778980 1.33126998 25.6847992
#S 2 He
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
0.768440008 0.726939976 0.276309997 0.215719998 1.248999964E-02 10.9070997 4.30778980 1.33126998 25.6847992
#S 3 Li
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
0.992789984 0.874019980 0.842400014 0.231010005 5.987999961E-02 4.33978987 1.26005995 98.7088013 212.087997
#S 4 Be
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
2.22744012 1.55249000 1.40059996 0.582899988 -1.76338995 4.964999855E-02 42.9165001 1.66378999 100.361000
#S 5 B
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
2.03875995 1.41490996 1.11609006 0.732729971 -0.304089993 23.0888004 0.978479981 59.8984985 8.538000286E-02
#S 6 C
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
1.93018997 1.87811995 1.57414997 0.371080011 0.246370003 12.7187996 28.6497993 0.596449971 65.0336990
#S 7 N
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
12.7912998 3.28546000 1.76482999 0.547089994 -11.3926001 2.064000070E-02 10.7018003 30.7772999 1.48044002
#S 8 O
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
2.86039996 2.52119994 1.52960002 0.813499987 0.274199992 12.7907000 5.42789984 0.328200012 34.9406013
#S 9 F
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
3.30393004 3.01752996 1.35754001 0.836449981 0.483980000 11.2650995 4.66504002 0.337599993 27.9897995
#S 10 Ne
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
3.71271992 3.52630997 1.19237006 0.830799997 0.737280011 3.91090989 9.63125992 0.404830009 23.9545994
#S 11 Na
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
5.26399994 2.17548990 1.36689997 1.08859003 1.09912002 4.02579021 10.4796000 0.842220008 133.617004
#S 12 Mg
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
5.59228992 2.68206000 1.72235000 0.730549991 1.26882994 4.41141987 1.36548996 93.4885025 32.5280991
#S 13 Al
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
5.35047007 2.92451000 2.27308989 1.16531003 1.28489006 3.48664999 1.20535004 42.6050987 107.169998
#S 14 Si
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
5.79410982 3.22390008 2.42794991 1.32149005 1.23139000 2.57103992 34.1775017 0.869369984 85.3410034
#S 15 P
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
6.92073011 4.14396000 2.01696992 1.53859997 0.378699988 1.83778000 27.0198002 0.213180006 67.1085968
#S 16 S
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
7.06990004 5.33979988 2.23629999 1.51180005 -0.159199998 1.36590004 19.8278999 9.210000187E-02 55.2282982
#S 17 Cl
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
9.83957005 7.53180981 6.07100010 1.87127995 -8.31429958 -5.300000194E-04 1.11118996 18.0846004 45.3666000
#S 18 Ar
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
16.8752003 8.32256031 6.91325998 2.18514991 -16.2971992 -1.456000004E-02 0.833100021 14.9176998 37.2256012
#S 19 K
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
8.11756039 7.48061991 1.07795000 0.972180009 1.35009003 12.6683998 0.764090002 211.222000 37.2727013
#S 20 Ca
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
8.60272026 7.50768995 1.75117004 0.962159991 1.17429996 10.2636003 0.627939999 149.300995 60.2274017
#S 21 Sc
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
9.06482029 7.55526018 2.05016994 1.28744996 1.03849006 8.77431011 0.533060014 123.879997 36.8889999
#S 22 Ti
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
9.54969025 7.60066986 2.17223001 1.75437999 0.917620003 7.60579014 0.458990008 109.098999 27.5715008
#S 23 V
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
10.0661001 7.61420012 2.23551011 2.23169994 0.845740020 6.67720985 0.403219998 98.5953979 22.5720005
#S 24 Cr
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
10.4757004 7.51401997 3.50114989 1.54902005 0.952260017 6.01658010 0.374260008 19.0653992 97.4598999
#S 25 Mn
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
11.2518997 7.36934996 3.04106998 2.27702999 1.05194998 5.34817982 0.343730003 17.4088993 84.2138977
#S 26 Fe
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
11.9184999 7.04848003 3.34326005 2.27227998 1.40818000 4.87393999 0.340229988 15.9329996 79.0338974
#S 27 Co
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
12.5158005 6.63641977 3.57721996 2.25643992 1.91452003 4.48994017 0.354589999 14.8402004 74.7351990
#S 28 Ni
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
13.3239002 6.18745995 3.74792004 2.23195004 2.49899006 4.17742014 0.386819988 14.0122995 71.1194992
#S 29 Cu
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
13.9351997 5.84833002 4.64221001 1.44753003 3.11685991 3.97779012 0.445549995 13.3971004 74.1604996
#S 30 Zn
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
14.6744003 5.62816000 3.92540002 2.16398001 3.59838009 3.71485996 0.500329971 12.8862000 65.4070969
#S 31 Ga
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
15.3411999 5.74149990 3.10733008 2.52764010 4.26842022 3.63867998 0.656400025 16.0718994 70.7609024
#S 32 Ge
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
15.4378004 6.00432014 3.05157995 2.93571997 4.56067991 3.39715004 0.730970025 18.9533005 63.7969017
#S 33 As
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
15.4042997 6.13722992 3.74678993 3.01390004 4.69149017 3.07517004 0.741129994 21.0014000 57.7445984
#S 34 Se
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
15.5372000 5.98288012 4.83966017 2.93548989 4.70026016 2.71530008 0.689260006 21.0079002 52.4308014
#S 35 Br
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
15.9933996 6.02439022 5.51598978 2.88716006 4.57601976 2.35650992 19.7392998 0.581430018 47.3322983
#S 36 Kr
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
16.8493996 7.19789982 4.92564011 2.91605997 4.10864019 2.01855993 18.0408993 0.397410005 42.5054016
#S 37 Rb
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
11.4808998 9.46903992 9.16981030 1.42607999 5.43920994 1.08140004 18.2800007 2.38825011 185.292999
#S 38 Sr
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
11.6163998 9.73009014 8.68080997 2.60985994 5.34841013 1.85573995 14.6108999 0.898519993 139.830002
#S 39 Y
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.0566998 6.50783014 4.81523991 2.84786010 5.76120996 1.24615002 9.68019009 18.8903008 121.352997
#S 40 Zr
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.2273006 10.1378002 2.48177004 2.42892003 5.71886015 1.15488005 10.7876997 120.125999 33.3722000
#S 41 Nb
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.3495998 10.8737001 3.47687006 1.64515996 5.65073013 1.06625998 10.5977001 32.6174011 120.397003
#S 42 Mo
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.3885002 11.8308001 3.75919008 1.46772003 5.55046988 0.978770018 10.0885000 31.9738007 117.931999
#S 43 Tc
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.3596992 12.8086996 3.41371989 1.99925995 5.41555977 0.893559992 9.27497005 32.3512993 107.405998
#S 44 Ru
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.4316006 13.7308998 4.26536989 1.28719997 5.28191996 0.820919991 8.97737026 28.2621002 111.500999
#S 45 Rh
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.4524002 14.6844997 4.50239992 1.24740005 5.11007023 0.750190020 8.42621994 26.1564007 107.779999
#S 46 Pd
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.5123005 15.3800001 5.38329983 0.810150027 4.91426992 0.685829997 7.95713997 23.1807995 65.9294968
#S 47 Ag
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.5284004 16.5811005 4.99149990 1.21404004 4.68113995 0.623870015 7.39504004 22.2282009 100.225998
#S 48 Cd
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.5527992 17.5716991 4.47374010 1.98562002 4.41158009 0.566039979 6.79629993 21.2907009 85.2777023
#S 49 In
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.5872002 18.7168999 4.02721977 2.51451993 4.14542007 0.515100002 6.29430008 22.7308006 88.5674973
#S 50 Sn
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
19.6527004 19.5107994 3.86894989 3.14763999 3.81226993 0.466039985 5.76320982 24.0627003 78.1532974
#S 51 Sb
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
20.0755005 19.7765999 4.30389023 3.44952011 3.38880992 5.24327993 0.418579996 26.0177994 70.1645966
#S 52 Te
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
20.4608002 20.0335999 5.38664007 3.33079004 2.78462005 4.74224997 0.370409995 27.3458004 65.0572968
#S 53 I
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
20.7492008 20.5639992 6.86157990 2.97588992 1.84739006 4.27090979 0.319599986 27.3185997 61.5374985
#S 54 Xe
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
21.6679001 21.0084991 8.43381977 2.62264991 0.266350001 0.264219999 3.83525991 26.2297001 58.4830017
#S 55 Cs
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
22.3162994 21.1791992 10.7382002 1.46162999 -0.707090020 0.230920002 3.49464011 25.1863995 232.828995
#S 56 Ba
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
27.7488995 21.3777008 11.0400000 2.68185997 -6.85854006 0.151519999 3.09817004 20.6774006 178.819000
#S 57 La
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
33.2108994 21.7180996 11.6222000 3.17238998 -12.7404003 0.110399999 2.83641005 19.3885994 144.438004
#S 58 Ce
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
29.4099998 22.2427998 11.9818001 3.19259000 -8.84560013 0.123350002 2.74836993 18.3794003 139.602997
#S 59 Pr
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
22.9220009 22.2518005 12.2269001 2.72430992 -1.13929999 2.78604007 0.180150002 17.6662998 160.914993
#S 60 Nd
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
23.4069004 19.7073002 12.5016003 2.72849989 1.64038002 2.71586990 0.209500000 16.9122009 156.556000
#S 61 Pm
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
23.8479996 17.5534992 12.7323999 2.72974992 4.12018013 2.65745997 0.247799993 16.2462997 152.682007
#S 62 Sm
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
24.2241993 15.9132004 12.9238005 2.72835994 6.19355011 2.60993004 0.294750005 15.6554003 149.220993
#S 63 Eu
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
24.5147991 14.8057899 13.0798998 2.72477007 7.85730982 2.57255006 0.349299997 15.1280003 146.102997
#S 64 Gd
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
24.4004002 14.0307999 13.1753998 3.24471998 9.12487984 2.47491002 0.402300000 14.4670000 119.738037
#S 65 Tb
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
24.3736000 13.8648996 13.2510004 3.24434996 10.2419996 2.46637011 0.475169986 14.0424004 117.445999
#S 66 Dy
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
24.6193008 14.2735004 13.3566999 2.70316005 11.0290003 2.52207994 0.545560002 13.8486996 138.384995
#S 67 Ho
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
24.3162003 14.9012003 13.3894997 2.69308996 11.6816998 2.52724004 0.615719974 13.5040998 136.246002
#S 68 Er
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
23.8201008 15.8795996 13.3937998 2.68190002 12.2061996 2.54418993 0.684449971 13.1932001 134.281998
#S 69 Tm
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
23.1385994 17.1707001 13.3703003 2.66981006 12.6322002 2.57319999 0.749480009 12.9125996 132.468002
#S 70 Yb
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
22.3027992 18.7201996 13.3199997 2.65701008 12.9818001 2.61392999 0.808679998 12.6590004 130.783005
#S 71 Lu
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
21.1865997 20.1760006 13.0531998 3.21190000 13.3488998 0.886539996 2.68610001 12.2746000 107.127998
#S 72 Hf
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
24.6725006 17.2294998 12.8069000 3.55970001 13.7048998 0.973999977 2.89037991 12.2896996 93.4381027
#S 73 Ta
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
28.1756992 14.4287996 12.6412001 3.74435997 13.9823999 1.04033995 3.20783997 12.5053997 85.0183029
#S 74 W
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
31.0935001 12.5272999 12.3768997 3.79137993 14.1842003 1.07885003 12.8331003 3.63298011 79.7647018
#S 75 Re
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
33.2961006 12.3497000 11.2819004 3.72367001 14.3239002 1.09315002 13.2559004 4.16735983 76.6561966
#S 76 Os
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
34.8666992 11.9524002 11.1850996 3.56435990 14.4097004 1.08840001 13.8042002 4.79179001 75.1399002
#S 77 Ir
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
35.9454002 11.9980001 11.2501001 3.34312010 14.4448996 1.06923997 5.43443012 14.4982996 74.7918015
#S 78 Pt
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
36.8101997 13.0747004 11.3323002 2.31420994 14.4525995 1.04421997 6.07340002 15.7018003 73.8375015
#S 79 Au
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.3027000 14.9306002 10.3424997 2.01229000 14.3992004 1.00810003 6.52549982 16.5100002 76.9116974
#S 80 Hg
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.5186005 17.0352993 8.51121044 2.63339996 14.2910995 0.964550018 6.65785980 16.8437996 76.7228012
#S 81 Tl
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.6946983 19.7194996 6.38290024 3.00959992 14.1800003 0.922630012 6.78247976 19.2434998 85.9266968
#S 82 Pb
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.7383003 21.3393993 5.17527008 3.71603990 14.0202999 0.877550006 6.58964014 21.2437000 78.8094025
#S 83 Bi
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.7142982 22.4542007 4.84548998 4.14815998 13.8301001 0.832220018 6.27051020 24.4692993 72.1557999
#S 84 Po
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.6296997 23.1322994 5.59203005 4.04218006 13.5991001 0.786400020 5.86643982 27.8677998 68.1616974
#S 85 At
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.4971008 23.5634995 7.15953016 3.45923996 13.3183002 0.740119994 5.42693996 29.8349991 66.3563995
#S 86 Rn
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.3307991 23.8932991 9.02221966 2.77348995 12.9796000 0.693539977 4.98695993 30.0338001 65.5799026
#S 87 Fr
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.1902008 24.1306000 11.5025997 1.47979999 12.6868000 0.653029978 4.61304998 29.2597008 257.964996
#S 88 Ra
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
36.9819984 24.2495003 11.8718996 2.72428012 12.1641998 0.603940010 4.17856979 24.3782005 200.024002
#S 89 Ac
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
36.8704987 24.7131004 12.3888998 3.26501012 11.7483997 0.564580023 3.88775992 23.1506004 161.725998
#S 90 Th
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
36.7753983 25.2506008 13.0681000 3.63790989 11.2496996 0.525099993 3.61658001 22.3409996 139.164001
#S 91 Pa
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.1456985 25.2998009 13.7846003 3.29610991 11.4561005 0.520200014 3.66300011 20.6539001 150.973007
#S 92 U
#N 9
#L a1 a2 a3 a4 c b1 b2 b3 b4
37.2807999 25.6562996 14.3500996 3.30732012 11.3864002 0.502390027 3.58561993 19.6341991 146.632996