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yaoruxin

½ð³æ (ÖøÃûдÊÖ)

[ÇóÖú] AÀà´íÎó Occupancy 1. greater than 1.0

AÀà´íÎóÈçºÎ´¦Àí£¿
PLAT075_ALERT_1_A Occupancy         1. greater than 1.0 for ......        BR2
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cluster8676

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

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3Â¥2012-12-04 23:15:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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etongtong

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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yaoruxin: ½ð±Ò+3, ganxie 2012-12-05 16:36:37
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2Â¥2012-12-04 17:51:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yaoruxin

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by cluster8676 at 2012-12-04 23:15:38
ÄãÔÚ¾«ÐÞÎÞÐòµÄʱºòµÄÉèÖÃÓÐÎÊÌ⣬°ÑinsÎļþÌùÉÏÀ´´ó¼Ò¿´¿´

TITL CF solution in P63/mmc
CELL 1.54184 17.161764 17.161764 11.807656 90 90 120
ZERR 2 0.00124 0.00124 0.001294 0 0 0
LATT 1
SYMM -Y+X,+X,0.5+Z
SYMM -Y,-X,0.5-Z
SYMM -Y,+X-Y,+Z
SYMM -X,-X+Y,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-Y,0.5+Z
SYMM +Y-X,+Y,0.5-Z
SYMM +X,+X-Y,0.5-Z
SYMM +Y,-X+Y,0.5+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z

SFAC C Br Cu N O H
UNIT 34.76328 18 25.56696 52.00008 24 1


L.S. 20
PLAN  25
BOND
fmap 2
REM D:\CuBr??2012,11-1?        \?0?.\A1215N5-ox\A1215N5.hkl
WGHT 0.1181 2.399
FVAR 0.98481

Br1   2     0.38470  0.33799  0.75000  10.50000  0.03053  0.04217  0.04181 =
0.00000  0.00000  0.01631
Br2   2     0.15850  0.07925  0.75000  0.23919  0.03975  0.02882  0.23689 =
0.00000 -0.00000  0.01987
Cu1   3     0.34991  0.34991  0.50000  10.50000  0.01519  0.01519  0.06100 =
-0.00254  0.00254  0.00771
Cu2   3     0.22298  0.23878  0.75000  10.50000  0.03824  0.04890  0.04742 =
0.00000 -0.00000  0.02975
O1    5     0.39127  0.47997  0.51787  11.00000  0.01450  0.02209  0.05742 =
-0.00536  0.00097  0.00822
N2    4     0.17669  0.27775  0.61344  11.00000  0.02087  0.03466  0.03652 =
0.00367 -0.00021  0.01788
N1    4     0.22327  0.32064  0.52096  11.00000  0.01888  0.02121  0.04345 =
0.00152  0.00000  0.01181
C1    1     0.17269  0.34538  0.46478  10.50000  0.02041  0.02487  0.05155 =
0.00970  0.00485  0.01244
AFIX 43
H1    6     0.18786  0.37572  0.39589  10.50000 -1.20000
AFIX 0
N3    4     0.33333  0.66667  0.35887  10.16667  0.03289  0.03289  0.12086 =
0.00000 -0.00000  0.01645
C2    1     0.47448  0.52552  0.50892  10.50000  0.02414  0.02414  0.03630 =
0.00060 -0.00060  0.01553
C3    1     0.28537  0.57073  0.31836  0.35592  0.05811  0.01682  0.10777 =
0.00122  0.00061  0.00841
AFIX 23
H3a   6     0.22403  0.53973  0.34643  0.61867 -1.20000
H3b   6     0.31569  0.53973  0.34643  0.16582 -1.20000
AFIX 0
C4    1     0.33333  0.66667  0.47037  0.05785  0.04390  0.04390  0.03483 =
0.00000 -0.00000  0.02195
Cu3   3     0.00000  0.00000  0.69836  0.06561  0.05866  0.05866  0.15176 =
0.00000  0.00000  0.02933
HKLF 4
END
4Â¥2012-12-05 16:38:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yaoruxin

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by cluster8676 at 2012-12-04 23:15:38
ÄãÔÚ¾«ÐÞÎÞÐòµÄʱºòµÄÉèÖÃÓÐÎÊÌ⣬°ÑinsÎļþÌùÉÏÀ´´ó¼Ò¿´¿´

TITL CF solution in P63/mmc
CELL 1.54184 17.161764 17.161764 11.807656 90 90 120
ZERR 2 0.00124 0.00124 0.001294 0 0 0
LATT 1
SYMM -Y+X,+X,0.5+Z
SYMM -Y,-X,0.5-Z
SYMM -Y,+X-Y,+Z
SYMM -X,-X+Y,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-Y,0.5+Z
SYMM +Y-X,+Y,0.5-Z
SYMM +X,+X-Y,0.5-Z
SYMM +Y,-X+Y,0.5+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z

SFAC C Br Cu N O H
UNIT 34.76328 18 25.56696 52.00008 24 1


L.S. 20
PLAN  25
BOND
fmap 2
REM D:\CuBr??2012,11-1?        \?0?.\A1215N5-ox\A1215N5.hkl
WGHT 0.1181 2.399
FVAR 0.98481

Br1   2     0.38470  0.33799  0.75000  10.50000  0.03053  0.04217  0.04181 =
0.00000  0.00000  0.01631
Br2   2     0.15850  0.07925  0.75000  0.23919  0.03975  0.02882  0.23689 =
0.00000 -0.00000  0.01987
Cu1   3     0.34991  0.34991  0.50000  10.50000  0.01519  0.01519  0.06100 =
-0.00254  0.00254  0.00771
Cu2   3     0.22298  0.23878  0.75000  10.50000  0.03824  0.04890  0.04742 =
0.00000 -0.00000  0.02975
O1    5     0.39127  0.47997  0.51787  11.00000  0.01450  0.02209  0.05742 =
-0.00536  0.00097  0.00822
N2    4     0.17669  0.27775  0.61344  11.00000  0.02087  0.03466  0.03652 =
0.00367 -0.00021  0.01788
N1    4     0.22327  0.32064  0.52096  11.00000  0.01888  0.02121  0.04345 =
0.00152  0.00000  0.01181
C1    1     0.17269  0.34538  0.46478  10.50000  0.02041  0.02487  0.05155 =
0.00970  0.00485  0.01244
AFIX 43
H1    6     0.18786  0.37572  0.39589  10.50000 -1.20000
AFIX 0
N3    4     0.33333  0.66667  0.35887  10.16667  0.03289  0.03289  0.12086 =
0.00000 -0.00000  0.01645
C2    1     0.47448  0.52552  0.50892  10.50000  0.02414  0.02414  0.03630 =
0.00060 -0.00060  0.01553
C3    1     0.28537  0.57073  0.31836  0.35592  0.05811  0.01682  0.10777 =
0.00122  0.00061  0.00841
AFIX 23
H3a   6     0.22403  0.53973  0.34643  0.61867 -1.20000
H3b   6     0.31569  0.53973  0.34643  0.16582 -1.20000
AFIX 0
C4    1     0.33333  0.66667  0.47037  0.05785  0.04390  0.04390  0.03483 =
0.00000 -0.00000  0.02195
Cu3   3     0.00000  0.00000  0.69836  0.06561  0.05866  0.05866  0.15176 =
0.00000  0.00000  0.02933
HKLF 4
END
5Â¥2012-12-05 16:40:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yaoruxin

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by etongtong at 2012-12-04 17:51:56
ÊÇ·ñ¾«ÐÞÁËÎÞÐòµÄä壬ռÓÐÂʲ»¶Ô£¬ÐÞ¸ÄÕ¼ÓÐÂÊ¡£

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6Â¥2012-12-05 16:42:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xi2004

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

ËÆºõҲû³¬¹ý¡£
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0.23919
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xi2004-emuch@163.com
7Â¥2012-12-05 17:23:25
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cluster8676

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

Br2   2     0.15850  0.07925  0.75000  0.23919  0.03975  0.02882  0.23689 =
0.00000 -0.00000  0.01987
C3    1     0.28537  0.57073  0.31836  0.35592  0.05811  0.01682  0.10777 =
0.00122  0.00061  0.00841
C4    1     0.33333  0.66667  0.47037  0.05785  0.04390  0.04390  0.03483 =
0.00000 -0.00000  0.02195
Cu3   3     0.00000  0.00000  0.69836  0.06561  0.05866  0.05866  0.15176 =
0.00000  0.00000  0.02933
ÒÔÉÏÕâЩԺ×ÓµÄÕ¼ÓÐÂʶ¼ÓÐÎÊÌâÈç¹ûBr2ÊÇÔÚC4ÖáÉϵϰ£¬ÏñXiÀÏʦ˵µÄÕ¼ÓÐÂÊÓ¦¸ÃÊÇ10.25.C3Èç¹ûÔÚC3ÖáÉÏ£¬Õ¼ÓÐÂÊÓ¦¸ÃΪ10.333333. ¶øÄãµÄC4ºÍCu3µÄÕ¼ÓÐÂÊÏÔÈ»ÊÇ´íµÄ£¬Ö»ÓдóÔ¼5%µÄÕ¼ÓÐÂÊ£¿¿´¿´ÕâÁ½¸öÔ­×ÓÓÐûÓж¨´í¡£
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8Â¥2012-12-05 22:14:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cluster8676

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

»òÕßÄã°ÑLSTÎļþÀïÃæµÄPrincipal mean square atomic displacements UÕâÒ»ÐÐÏÂÃæµÄÔ­×ÓÁÐ±í·¢ÉÏÀ´¿´¿´¡£
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9Â¥2012-12-05 22:16:08
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520liyue8

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