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ins 文件如下:二楼和四楼的办法还是不能解决。 olex2 不能在N上加4个H。
TITL pnma in Pnma #62
CELL 0.71073 6.1831 22.3607 14.0307 90 90 90
ZERR 8 0.0011 0.0042 0.0027 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC C H N O Cd
UNIT 88 0 24 8 4
EQIV $1 +X,1.5-Y,+Z
DFIX 0.9 0.01 N1 H1
DFIX 0.9 0.01 N2 H2
L.S. 4
PLAN 30
TEMP 23
FREE C2 C2_$1
FREE C2 C1_$1
FREE C1 C1_$1
FREE C1 C2_$1
FREE C1 H2d_$1
REM reset to Pnma #62
BOND
fmap 2
acta
REM C:/Users/Win7/Desktop/20120702/pnma.hkl
WGHT 0.1
FVAR 0.10297
Cd1 5 0.92661 0.75000 0.57067 10.50000 0.04326 0.05015 0.04298 =
-0.00000 0.00322 0.00000
O1 4 0.95457 0.63609 0.56788 11.00000 0.06427 0.06256 0.12815 =
0.01675 0.01872 -0.00369
O3 4 0.65792 0.68109 0.61448 11.00000 0.08541 0.03992 0.06860 =
-0.00866 0.01633 -0.00178
C3 1 0.76529 0.63489 0.59789 11.00000 0.06306 0.04451 0.04046 =
0.00124 -0.00155 -0.00245
C10 1 0.44869 0.57195 0.64871 11.00000 0.05708 0.04575 0.04438 =
-0.00506 0.00489 0.00249
AFIX 43
H10 2 0.37632 0.60692 0.66516 11.00000 -1.20000
AFIX 0
C7 1 0.46061 0.46646 0.63452 11.00000 0.08287 0.04592 0.03999 =
-0.00171 -0.00887 -0.01560
C5 1 0.76503 0.52336 0.58750 11.00000 0.06028 0.04780 0.04693 =
-0.00500 0.00131 0.00706
AFIX 43
H5 2 0.90511 0.52582 0.56367 11.00000 -1.20000
AFIX 0
C4 1 0.65616 0.57502 0.61207 11.00000 0.05840 0.04026 0.03364 =
-0.00200 -0.00197 0.00128
C9 1 0.34807 0.51716 0.66106 11.00000 0.06170 0.05286 0.04591 =
-0.00451 0.00170 -0.00719
AFIX 43
H9 2 0.20938 0.51458 0.68638 11.00000 -1.20000
AFIX 0
C6 1 0.66753 0.46760 0.59799 11.00000 0.08446 0.04080 0.05016 =
-0.00748 -0.00574 0.00976
AFIX 43
H6 2 0.73904 0.43259 0.58105 11.00000 -1.20000
AFIX 0
N1 3 0.85785 0.75000 0.40618 10.50000 0.04478 0.05567 0.05351 =
-0.00000 -0.00294 0.00000
N2 3 1.26770 0.75000 0.50635 10.50000 0.03797 0.05702 0.06932 =
-0.00000 -0.00654 0.00000
O2 4 1.04149 0.75000 0.72693 10.50000 0.14697 0.08717 0.06656 =
-0.00000 -0.05708 0.00000
AFIX 7
H2a 2 1.04848 0.71402 0.74776 10.50000 -1.50000
H2b 2 0.95196 0.76981 0.76121 10.50000 -1.50000
AFIX 0
O4 4 0.44905 0.36422 0.61999 11.00000 0.13462 0.05224 0.13375 =
-0.00341 -0.02110 -0.02462
C8 1 0.35378 0.40832 0.64443 11.00000 0.09402 0.04086 0.04584 =
-0.00270 -0.00277 -0.02624
O6 4 0.17264 0.40674 0.67483 11.00000 0.16237 0.08128 0.10895 =
-0.02103 0.03302 -0.05656
PART -1
C1 1 1.06508 0.73288 0.35946 10.50000 0.06627 0.06474 0.04899 =
-0.00883 0.00775 -0.00056
AFIX 23
H1a 2 1.05915 0.74211 0.29196 10.50000 -1.20000
H1b 2 1.08982 0.69028 0.36660 10.50000 -1.20000
AFIX 0
C2 1 1.24526 0.76742 0.40600 10.50000 0.04850 0.05963 0.07115 =
0.00522 0.02013 -0.00712
AFIX 23
H2c 2 1.37983 0.75973 0.37265 10.50000 -1.20000
H2d 2 1.21504 0.80992 0.40193 10.50000 -1.20000
AFIX 0
PART 0
H2 2 1.35843 0.72042 0.52198 11.00000 0.10090
H1 2 0.81545 0.71227 0.40587 11.00000 0.08519
HKLF 4
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