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fullprof ¾«ÐÞ·ÛÄ©¾§Ìå½á¹¹Ê± R Ì«´ó ÔÚ30¶àÐÞ²»ÏÂÀ´ ÇóÖ¸½ÌÒÑÓÐ1È˲ÎÓë
fullprof ¾«ÐÞCuGa2O4·ÛÄ©¾§Ìå½á¹¹Ê± R Ì«´ó ÔÚ30¶àÐÞ²»ÏÂÀ´ ¶øÇÒÓм¸¸ö½Ç¶ÈµÄ·åÇ¿ÐÞ²»ÉÏÈ¥ ÇóÖ¸½Ì ¸Õ¸ÕѧºÜ¶à¶«Î÷Ò²¶¼²»Ôõô¶¼ ²»ÖªµÀռλ ÔñÓÅÈ¡Ïò ζÈÒò×Ó ¶Ô³ÆÐÔµÈÒª²»ÒªÐÞ ¡£¸ø³öÏÖÔÚµÄPCR
COMM X-ray diffraction determination of the cation distribution and oxygen
! Current global Chi2 (Bragg contrib.) = 64.43
! Files => DAT-file: CuGaO-2.dat.dat, PCR-file: CuGaO4-2
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
0 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
!
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana
0 0 1 0 1 0 4 0 0 3 10 0 0 0 0 0 0
!
! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1
1.540560 1.544390 0.50000 40.000 8.0000 0.9100 0.0000 0.00 0.0000 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
20 0.10 1.00 1.00 1.00 1.00 15.1090 0.017002 84.9790 0.000 0.000
!
!
1 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
-0.01553 0.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0
! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree)
302.360 0.070 -8.782 0.480 3.603 -2.309
0.00 0.00 0.00 0.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 35.50
!-------------------------------------------------------------------------------
X-ray diffraction determination of the cation distribution and oxygen
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
5 0 0 0.0 0.0 1.0 0 0 0 0 0 2148.438 0 5 0
!
!
F d -3 m <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Ga1 Ga 0.00000 0.00000 0.00000 0.00000 0.06975 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Cu1 Cu 0.00000 0.00000 0.00000 0.00000 0.01358 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Ga2 Ga 0.62500 0.62500 0.62500 0.00000 0.02425 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Cu2 Cu 0.62500 0.62500 0.62500 0.00000 0.01742 0 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.38450 0.38450 0.38450 0.00000 0.16667 0 0 0 0
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.34114E-04 0.34285 0.00000 0.00000 0.00000 0.00000 0
0.00000 0.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.001098 -0.007372 0.007019 0.017334 0.000000 0.000000 0.000000 0
0.000 11.000 0.000 0.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
8.295613 8.295613 8.295613 90.000000 90.000000 90.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
! 2Th1/TOF1 2Th2/TOF2 Pattern to plot
15.109 84.979 1
(E8`}`ZIGP6N1BLJIK}]2SC.png@jackdeng@lich666
[ Last edited by linhua0402313 on 2016-9-4 at 21:25 ] |
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- ¸½¼þ 1 : CuGaO-3.dat
2016-09-01 22:00:48, 72.37 K
- ¸½¼þ 2 : CuGaO4-2.cif
2016-09-01 22:00:48, 6.75 K
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