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Re: [sdpd] About space group PMCN in Fullprof?
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<p>At 13:54 05/01/2013, you wrote:<br>
><br>
>Hi, all Rietvelders,<br>
>Happy New Year!<br>
>The space group in the cif file 15196 is PMCN, but its origin is -1. <br>
>How can I transform its coordinates from the origin at -1 to the <br>
>origin at zero?<br>
><br>
>Ba1 Ba2+ 4 c 0.25 0.41631(5) 0.7549(2)<br>
>C1 C4+ 4 c 0.25 0.7570(12) -.0810(26)<br>
>O1 O2- 4 c 0.25 0.9011(8) -.0878(19)<br>
>O2 O2- 8 d 0.4595(10) 0.6839(6) -.0790(14)<br>
><br>
>Sincerely, Daxu<br>
<br>
Well, Fullprof has no problem with the Pmcn space group.<br>
See below a .pcr BaCO3 file and get all data and results there :<br>
<a href="http://www.cristal.org/prolabo.zip";>http://www.cristal.org/prolabo.zip</a><br>
It was a sample from Prolabo sold as being Ba(OH)2.8H2O,<br>
which evolved with time into BaCO3 (!). Some preferred<br>
orientation and anisotropic line broadening (not handled), but<br>
almost satisfying fit. Unpublished. A paper was presented at<br>
the SIZE-STRAIN III congress on "Analysis of microstructure<br>
and residual stress by diffraction methods", Grand Hotel,<br>
Trento, Italy, December 2-6, 2001. But the paper was not<br>
retained for publication.<br>
<a href="http://www.cristal.org/carbonation.pdf";>http://www.cristal.org/carbonation.pdf</a><br>
So it is certainly a bad job ;-).<br>
<br>
Best wishes,<br>
<br>
Armel<br>
<br>
Pcr file :<br>
<br>
COMM "BaCO3 ex Ba(OH)2.8H2O" V6-V6 Prolabo<br>
! Current global Chi2 (Bragg contrib.) = 15.32<br>
! Files => DAT-file: prolabo.dat, PCR-file: prolabo<br>
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut<br>
0 5 1 0 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0<br>
!<br>
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana<br>
0 0 1 1 1 0 4 0 0 1 0 1 1 1 2 0 0<br>
!<br>
! <br>
Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim <br>
Rpolarz 2nd-muR -> Patt# 1<br>
1.540560 1.544390 0.53000 90.000 <br>
20.0000 0.7998 0.0000 90.00 0.0000 0.0000<br>
!<br>
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax <br>
PSD Sent0<br>
20 0.01 0.30 0.30 0.30 0.60 16.0000 0.010000 150.0000 <br>
0.000 0.000<br>
!<br>
! Excluded regions (LowT HighT) for Pattern# 1<br>
1.00 16.00<br>
150.00 170.00<br>
!<br>
!<br>
30 !Number of refined parameters<br>
!<br>
! Zero Code SyCos Code SySin Code Lambda Code <br>
MORE ->Patt# 1<br>
0.06500 11.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0<br>
! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree)<br>
120.620 -34.035 215.072 274.058 -123.169 -440.289<br>
81.00 91.00 101.00 111.00 281.00 291.00<br>
!----------------------------------------------------------<br>
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 5.88<br>
!----------------------------------------------------------<br>
"BaCO3"<br>
!<br>
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More<br>
4 0 0 2.0 3.0 0.0 0 0 0 0 0 5.052 0 5 0<br>
!<br>
P M C N <--Space group symbol<br>
!Atom Typ X Y Z Biso Occ In Fin <br>
N_t Spc /Codes<br>
BA BA 0.25000 0.41681 0.75293 0.33593 0.04000 0 0 0 0<br>
0.00 211.00 221.00 191.00 0.00<br>
C C 0.25000 0.75126 -0.05446 1.29244 0.04000 0 0 0 0<br>
0.00 231.00 241.00 201.00 0.00<br>
O1 O 0.25000 0.90956 -0.08951 1.29244 0.04000 0 0 0 0<br>
0.00 251.00 261.00 201.00 0.00<br>
O2 O 0.46969 0.68112 -0.08712 1.29244 0.08000 0 0 0 0<br>
121.00 131.00 141.00 201.00 0.00<br>
!-------> Profile Parameters for Pattern # 1<br>
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model<br>
0.23972 0.16609 0.00000 0.00000 0.00000 0.00000 0<br>
21.00000 31.000 0.000 0.000 0.000 0.000<br>
! U V W X Y GauSiz <br>
LorSiz Size-Model<br>
0.056539 0.022366 0.020013 0.010583 0.000000 0.000000 <br>
0.000000 0<br>
161.000 151.000 41.000 301.000 0.000 0.000 0.000<br>
! a b c alpha beta gamma #Cell Info<br>
5.308954 8.918346 6.434654 90.000000 90.000000 90.000000<br>
51.00000 61.00000 71.00000 0.00000 0.00000 0.00000<br>
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4<br>
0.84579 0.00000 0.10711 -0.03237 0.00000 0.00000<br>
271.00 0.00 171.00 181.00 0.00 0.00<br>
! 2Th1/TOF1 2Th2/TOF2 Pattern # 1<br>
16.000 150.000 1<br>
<br>
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