版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

xiongzhifang

铜虫 (小有名气)

应助: 1 (幼儿园)
金币: 334.5
散金: 5
红花: 1
帖子: 126
在线: 61.2小时
虫号: 1405125
注册: 2011-09-17
性别: MM
专业: 配位化学

[求助] 高手帮忙看看这两数据

660那个是氢的个数不对 ins里面是正确的但是lst里面不对就是说氢的个数应该是176 不知道哪的错求高手帮忙看看
81这个数据也是氢的个数不对需要在游离水上加氢我不会加氢大家耽误的时间帮我加加氢吧氢的个数应该是102 谢谢了审稿意见急用

回复此楼

» 本帖附件资源列表

欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com
附件 1 : 660.zip

2013-03-14 10:25:38, 639.9 K

附件 2 : xzf81解好.zip

2013-03-14 10:25:47, 526.28 K

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

新手，求高手帮忙看看这个质谱图分子量已经有5人回复
fullprof高手帮忙看看，如图数据不收敛，该怎么精修下去？附PCR、data文件已经有29人回复
高手帮忙看看这个物质的MALDI-TOF看能否解出结构已经有3人回复
请大家帮忙看看这两个会议靠谱不，谢谢虫友们已经有24人回复
求高手帮忙分析一下我的这个数据已经有11人回复
计算neb出错，请高手帮忙看看已经有27人回复
急求请高手帮忙看看这两句英语，总觉得自己写的有语法错误，请帮忙修改下。已经有1人回复
请高手帮忙，热加工图绘制,并把两图合并起来。已经有12人回复
核磁/质谱解谱高手帮忙看看这个化合物结构怎么解析已经有12人回复
高手们帮忙看一下这个面要设置成类型要怎样设置才可以让流体通过已经有5人回复
解谱解的头疼了，请高手帮忙看看已经有9人回复
请高手帮忙看看这两个氢和一个碳是杂质峰吗？已经有13人回复
求助核磁解谱高手帮忙看看这是哪一类化合物已经有9人回复
请高手帮忙看看这个化合物的氢谱已经有6人回复
【交流】请高手帮忙看看悬浮聚合小球的SEM图已经有20人回复
【求助】XRD高手帮忙看看已经有6人回复
【交流】求教XRD高手帮忙看看这幅图XRD解构精修图是怎么弄的已经有10人回复
【求助】求UDF高手帮忙看看我的问题已经有18人回复
【求助】XRD高手帮忙看看，这图怎么这样？已经有13人回复
【求助】请高手帮忙看看这个反应已经有25人回复
【求助】高手进来帮忙看看核磁图吧~焦头烂额了已经有11人回复
【求助】求助高手帮忙看看这张怪异的谱图已经有10人回复
【请教】各位高手帮忙看看这个示意图用什么软件画的已经有8人回复

1楼 2013-03-14 10:26:19

已阅关注TA 给TA发消息送TA红花 TA的回帖

chenghuizeng

木虫 (小有名气)

应助: 27 (小学生)
金币: 4639.6
红花: 2
帖子: 260
在线: 496.2小时
虫号: 1075262
注册: 2010-08-15
性别: GG
专业: 结构化学

感谢参与，应助指数 +1
linhua0402313: 应助指数-1, 感谢回帖，要有实质性的解答再点击应助指数 2013-03-19 10:50:45

660那个数据的原始数据传上来看看

赞一下

回复此楼

2楼2013-03-14 11:39:01

已阅关注TA 给TA发消息送TA红花 TA的回帖

tzeshyang

铁杆木虫 (小有名气)

应助: 98 (初中生)
金币: 7135
红花: 11
帖子: 230
在线: 302.2小时
虫号: 1623362
注册: 2012-02-17
专业: 凝聚态物性I:结构、力学和

感谢参与，应助指数 +1
linhua0402313: 应助指数-1, 感谢回帖，要有实质性的解答再点击应助指数 2013-03-19 10:50:58

为什么C12和C15的氢要用PART？去除之后就没有ins和lst的不符合。

赞一下

回复此楼

3楼2013-03-14 13:27:07

已阅关注TA 给TA发消息送TA红花 TA的回帖

tzeshyang

铁杆木虫 (小有名气)

应助: 98 (初中生)
金币: 7135
红花: 11
帖子: 230
在线: 302.2小时
虫号: 1623362
注册: 2012-02-17
专业: 凝聚态物性I:结构、力学和

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
updayday: 金币+1, 感谢您的热心参与 2013-03-15 03:49:55
xiongzhifang: 金币+30, ★★★很有帮助 2013-03-19 09:57:09
linhua0402313: 金币+1, 感谢回帖应助 2013-03-19 10:51:34

还有几个alertA

TITL a in P-1
CELL  0.71073  13.9799  14.9811  14.9811  110.785  108.123  108.123
ZERR    1.00 0.0008 0.0005 0.0005 0.001 0.002 0.001
LATT 1
SFAC C  H  N  O  Zn
UNIT 72 102 12 60 9
MERG 2
OMIT 0.00  52.00
L.S. 5
ACTA
BOND
FMAP 2
PLAN 100
LIST 3
SIZE    0.30 0.40 0.50
simu 0.01 0.02 5.6 $o
simu 0.01 0.02 5.5 $c
eadp o27 c52
eadp o21 c43
isor 0.01 c32
isor 0.01 c46
isor 0.01 c44
isor 0.01 c28
isor 0.01 O4W
TEMP 25.00
WGHT 0.156400 2.347500
FVAR    0.09782 0.70920
C1 1 0.208874 0.950402 0.876334 11.00000 0.03228 0.03754 =
      0.04116 0.02265 0.02128 0.02555
C2 1 0.268816 1.061195 0.923242 11.00000 0.03375 0.03809 =
      0.04350 0.02734 0.02216 0.02799
C3 1 0.088091 1.017416 0.866656 11.00000 0.03368 0.04076 =
      0.04173 0.02123 0.02188 0.02716
C4 1 -0.017050 1.024157 0.841444 11.00000 0.03501 0.04211 =
      0.04279 0.02060 0.02037 0.02697
C7 1 0.236859 0.861705 0.857356 11.00000 0.03202 0.03737 =
      0.04154 0.02371 0.02080 0.02591
C8 1 0.392417 1.142061 0.976038 11.00000 0.03562 0.03894 =
      0.04668 0.02626 0.02300 0.02659
C12 1 0.155457 1.425774 0.862453 11.00000 0.03502 0.04438 =
      0.04296 0.02842 0.02652 0.02865
C13 1 0.168969 1.375937 0.925260 11.00000 0.03491 0.04221 =
      0.04213 0.02812 0.02372 0.02791
C14 1 0.083378 1.473835 0.833143 11.00000 0.03624 0.04647 =
      0.04262 0.03089 0.02697 0.02727
C15 1 0.115842 1.354644 0.994219 11.00000 0.03493 0.04475 =
      0.04230 0.02368 0.02278 0.02708
C16 1 0.278124 1.366781 0.851353 11.00000 0.03582 0.04068 =
      0.04441 0.02612 0.02604 0.02870
C17 1 0.360097 1.341257 0.816579 11.00000 0.03655 0.04104 =
      0.04631 0.02565 0.02779 0.02785
C18 1 0.462170 1.357763 0.888503 11.00000 0.03885 0.04037 =
      0.04914 0.02762 0.02651 0.02456
AFIX  43
H18 2 0.481584 1.386235 0.961543 11.00000 -1.20000
AFIX 0
C19 1 0.324518 1.292664 0.705370 11.00000 0.03975 0.04482 =
      0.04800 0.02490 0.02822 0.02546
AFIX  43
H19 2 0.255711 1.281375 0.656304 11.00000 -1.20000
AFIX 0
C20 1 -0.207919 0.639135 0.560695 11.00000 0.03187 0.04213 =
      0.03851 0.01800 0.02303 0.02342
C21 1 -0.253720 0.665001 0.640031 11.00000 0.03717 0.04484 =
      0.04255 0.01789 0.01973 0.02343
C22 1 0.256498 1.424847 0.547660 11.00000 0.03810 0.04334 =
      0.04396 0.02505 0.02881 0.02903
C23 1 0.379638 1.497717 0.640662 11.00000 0.03808 0.04236 =
      0.04565 0.02499 0.02818 0.02852
C24 1 0.069704 1.348050 0.483131 11.00000 0.03796 0.04601 =
      0.04343 0.03101 0.02787 0.02556
C25 1 -0.041035 1.314983 0.475347 11.00000 0.03888 0.05153 =
      0.04239 0.03188 0.02744 0.02482
C26 1 -0.073027 1.385926 0.528194 11.00000 0.03939 0.05433 =
      0.04692 0.03066 0.02604 0.02401
AFIX  43
H26 2 -0.022147 1.459800 0.571137 11.00000 -1.20000
AFIX 0
C27 1 -0.118393 1.206637 0.415400 11.00000 0.04244 0.05305 =
      0.04600 0.03295 0.02506 0.02237
AFIX  43
H27 2 -0.098034 1.156675 0.380219 11.00000 -1.20000
AFIX 0
C28 1 0.497455 1.285603 0.744264 11.00000 0.04209 0.04574 =
      0.05535 0.02081 0.02845 0.02517
AFIX  43
H28 2 0.546589 1.269231 0.719733 11.00000 -1.20000
AFIX 0
C29 1 0.534863 1.333496 0.855315 11.00000 0.04051 0.04385 =
      0.05409 0.02407 0.02400 0.02579
AFIX  43
H29 2 0.605770 1.347990 0.903928 11.00000 -1.20000
AFIX 0
C31 1 0.265153 1.158667 0.486355 11.00000 0.05571 0.05215 =
      0.05403 0.01980 0.03183 0.02340
AFIX 137
H31A  2 0.234437 1.205761 0.477180 11.00000 -1.50000
H31B  2 0.221086 1.113058 0.505768 11.00000 -1.50000
H31C  2 0.261924 1.114434 0.419719 11.00000 -1.50000
AFIX 0
C32 1 0.397470 1.261689 0.671178 11.00000 0.04352 0.04660 =
      0.05248 0.01796 0.03005 0.02338
C36 1 -0.101201 0.973098 0.859707 11.00000 0.03641 0.04553 =
      0.04469 0.01792 0.01908 0.02621
AFIX  43
H36 2 -0.093143 0.930664 0.891257 11.00000 -1.20000
AFIX 0
C37 1 -0.030506 1.089620 0.790698 11.00000 0.03707 0.04604 =
      0.04643 0.02140 0.01859 0.02710
AFIX  43
H37 2 0.025203 1.124854 0.776112 11.00000 -1.20000
AFIX 0
C43 1 -0.279309 0.978029 0.320689 11.00000 0.06744 0.08481 =
      0.08465 0.03644 0.01605 0.01248
AFIX 137
H43A  2 -0.232237 0.983397 0.386626 11.00000 -1.50000
H43B  2 -0.237528 0.985402 0.281321 11.00000 -1.50000
H43C  2 -0.346895 0.908739 0.277142 11.00000 -1.50000
AFIX 0
C44 1 -0.256293 1.241261 0.455905 11.00000 0.04410 0.06084 =
      0.05159 0.03321 0.02392 0.01906
AFIX  43
H44 2 -0.330058 1.216807 0.447496 11.00000 -1.20000
AFIX 0
C45 1 -0.228584 1.170350 0.406661 11.00000 0.04543 0.05702 =
      0.05127 0.03191 0.02267 0.02172
C46 1 -0.185333 1.344809 0.516351 11.00000 0.04123 0.05705 =
      0.04875 0.02928 0.02583 0.02634
AFIX  43
H46 2 -0.208189 1.392018 0.551887 11.00000 -1.20000
AFIX 0
C52 1 -0.102409 1.173661 0.660354 11.00000 0.05574 0.06876 =
      0.06308 0.02929 0.01661 0.03085
AFIX 137
H52A  2 -0.132818 1.107584 0.594269 11.00000 -1.50000
H52B  2 -0.022227 1.199773 0.702914 11.00000 -1.50000
H52C  2 -0.113348 1.227076 0.643596 11.00000 -1.50000
AFIX 0
C56 1 -0.200320 0.984281 0.831032 11.00000 0.03751 0.05012 =
      0.04749 0.01531 0.01905 0.02505
AFIX  43
H56 2 -0.256938 0.950527 0.845510 11.00000 -1.20000
AFIX 0
C58 1 -0.135286 1.096291 0.764619 11.00000 0.03788 0.04874 =
      0.04735 0.02054 0.01770 0.02877
C59 1 -0.214876 1.042299 0.783481 11.00000 0.04026 0.05087 =
      0.05059 0.01487 0.01543 0.02662
AFIX  43
H59 2 -0.283276 1.045300 0.762582 11.00000 -1.20000
AFIX 0
N1 3 0.094573 0.921891 0.840107 11.00000 0.01963 0.02491 =
      0.03766 0.01983 0.01420 0.01404
N2 3 0.194453 1.103802 0.918244 11.00000 0.01103 0.02761 =
      0.05304 0.02713 0.01442 0.00757
N3 3 0.223216 1.417045 0.813181 11.00000 0.03652 0.04554 =
      0.03366 0.02854 0.02781 0.03141
N4 3 0.246891 1.340279 0.916354 11.00000 0.02867 0.03369 =
      0.04511 0.02789 0.02460 0.02413
N5 3 -0.090508 0.684961 0.601410 11.00000 0.01890 0.02535 =
      0.01921 0.00520 0.00792 0.00552
N6 3 0.170974 1.415855 0.577307 11.00000 0.02051 0.03464 =
      0.02234 0.00932 0.00772 0.01320
O1 4 0.337495 0.877012 0.886826 11.00000 0.03489 0.03777 =
      0.06809 0.02488 0.02274 0.02415
O2 4 0.153642 0.766399 0.802735 11.00000 0.02900 0.02978 =
      0.04738 0.02344 0.02042 0.02205
O3 4 0.464420 1.110049 0.965630 11.00000 0.03210 0.03756 =
      0.06920 0.03066 0.02002 0.02392
O4 4 0.415217 1.240196 1.016245 11.00000 0.03398 0.03748 =
      0.05580 0.03251 0.02257 0.02354
O6 4 0.149386 1.303443 1.036129 11.00000 0.04360 0.04954 =
      0.04577 0.03837 0.03419 0.03612
O7 4 0.048272 1.386976 1.010953 11.00000 0.05137 0.06735 =
      0.05252 0.04119 0.03662 0.04223
O8 4 0.099298 1.516396 0.773944 11.00000 0.05217 0.05977 =
      0.04173 0.03917 0.03471 0.04458
O9 4 0.000797 1.466811 0.854793 11.00000 0.05442 0.07085 =
      0.04845 0.04181 0.03573 0.04434
O10 4 -0.175896 0.724971 0.740565 11.00000 0.03583 0.04086 =
      0.03749 0.01371 0.02493 0.01941
O11 4 -0.354926 0.644565 0.609987 11.00000 0.03837 0.05374 =
      0.04458 0.00498 0.03018 0.01655
O12 4 0.388370 1.537005 0.734507 11.00000 0.04645 0.04540 =
      0.03750 0.02679 0.03239 0.03250
O13 4 0.370041 1.216146 0.562183 11.00000 0.07145 0.07897 =
      0.06600 -0.00071 0.04198 0.02761
O14 4 0.449115 1.031211 1.119931 11.00000 0.05448 0.06609 =
      0.07486 0.01626 0.03459 0.01073
AFIX 3
H2O4  2 0.428995 1.080451 1.130392 11.00000 -1.50000
H1O4  2 0.494575 1.041801 1.180232 11.00000 -1.50000
AFIX 0
O15 4 -0.172174 1.379334 0.910892 11.00000 0.04653 0.08392 =
      0.08085 0.04074 0.01336 0.03989
AFIX 3
H1O5  2 -0.231504 1.386404 0.906242 11.00000 -1.50000
H2O5  2 -0.197264 1.315944 0.843282 11.00000 -1.50000
AFIX 0
O16 4 -0.056321 0.600482 0.761386 11.00000 0.05746 0.05560 =
      0.08521 0.04024 0.01446 0.02064
AFIX 3
H16B  2 -0.072221 0.583482 0.696136 11.00000 -1.50000
H16A  2 -0.023931 0.565142 0.778286 11.00000 -1.50000
AFIX 0
O17 4 0.029659 0.791500 0.936590 11.00000 0.05782 0.06586 =
      0.05638 0.02633 0.03138 0.00302
AFIX 3
H17A  2 -0.007811 0.784960 0.971060 11.00000 -1.50000
H17B  2 0.062989 0.858200 0.955590 11.00000 -1.50000
AFIX 0
O18 4 -0.417889 0.412514 0.529294 11.00000 0.06771 0.07894 =
      0.06563 0.01300 0.03809 0.04424
AFIX 3
H18A  2 -0.369619 0.411644 0.579764 11.00000 -1.50000
H18B  2 -0.456929 0.345044 0.506214 11.00000 -1.50000
AFIX 0
O19 4 0.317164 1.262153 1.162753 11.00000 0.05427 0.07850 =
      0.05767 0.03792 0.02555 0.03646
AFIX 3
H19A  2 0.375004 1.324723 1.196503 11.00000 -1.50000
H19B  2 0.261864 1.273803 1.165283 11.00000 -1.50000
AFIX 0
O20 4 0.406466 1.439984 1.144159 11.00000 0.05527 0.05485 =
      0.07022 0.02135 -0.00006 0.02622
AFIX 3
H20B  2 0.478866 1.467384 1.173789 11.00000 -1.50000
H20A  2 0.387086 1.468614 1.106609 11.00000 -1.50000
AFIX 0
O21 4 -0.309552 1.058445 0.344830 11.00000 0.06744 0.08481 =
      0.08465 0.03644 0.01605 0.01248
O23 4 0.463853 1.512090 0.624331 11.00000 0.04390 0.06779 =
      0.04951 0.00911 0.03447 0.02856
O24 4 0.341224 1.659204 0.896533 11.00000 0.06819 0.07377 =
      0.06927 0.00175 0.04437 0.03133
AFIX 3
H24B  2 0.328204 1.688465 0.948294 11.00000 -1.50000
H24A  2 0.412594 1.693365 0.918854 11.00000 -1.50000
AFIX 0
O25 4 0.239101 1.645359 0.704390 11.00000 0.07707 0.06317 =
      0.05938 0.02526 0.03724 0.04524
AFIX 3
H25B  2 0.186341 1.653499 0.717179 11.00000 -1.50000
H25A  2 0.209411 1.608959 0.635760 11.00000 -1.50000
AFIX 0
O27 4 -0.153581 1.155936 0.713437 11.00000 0.05574 0.06876 =
      0.06308 0.02929 0.01661 0.03085
ZN1 5 0.277558 1.270576 1.014389 11.00000 0.02035 0.01991 =
      0.01870 0.00803 0.00556 0.01089
ZN2 5 0.236403 1.513946 0.743346 11.00000 0.02856 0.02058 =
      0.01944 0.00986 0.01349 0.01619
ZN3 5 -0.007000 0.756334 0.770585 11.00000 0.02387 0.02041 =
      0.01725 0.00908 0.00855 0.00829
ZN4 5 0.500000 1.000000 1.000000 10.50000 0.02275 0.02983 =
      0.08966 0.03799 0.02610 0.01793
ZN5 5 -0.500000 0.500000 0.500000 10.50000 0.01527 0.04312 =
      0.02586 -0.01349 0.00996 0.00452
ZN6 5 0.000000 1.500000 1.000000 10.50000 0.04917 0.09157 =
      0.03971 0.05113 0.03697 0.06003
PART 1
O1W 4 -0.484611 1.240784 0.258654 11.00000 0.08772 0.08815 =
      0.10146 0.05042 0.00256 0.02633
AFIX 3
H2O1  2 -0.448481 1.220124 0.225054 11.00000 -1.50000
H1O1  2 -0.506691 1.282834 0.243244 11.00000 -1.50000
AFIX 0
PART 0
O2W 4 -0.279100 0.485083 0.738286 11.00000 0.06652 0.07246 =
      0.07332 0.00955 0.02183 0.00373
AFIX 3
H2B 2 -0.222590 0.519773 0.801966 11.00000 -1.50000
H2A 2 -0.273600 0.430723 0.700556 11.00000 -1.50000
AFIX 0
O3W 4 0.237869 1.755157 1.014391 11.00000 0.08356 0.08632 =
      0.06639 0.02823 0.03827 0.04229
AFIX 3
H3B 2 0.216269 1.740137 0.948871 11.00000 -1.50000
H3A 2 0.187539 1.764757 1.030871 11.00000 -1.50000
AFIX 0
O4W 4 0.427682 1.891445 1.185563 11.00000 0.10272 0.11124 =
      0.10819 0.03864 0.04619 0.04404
AFIX 3
H4B 2 0.473882 1.903925 1.160313 11.00000 -1.50000
H4A 2 0.464542 1.934055 1.253803 11.00000 -1.50000
AFIX 0
O5W 4 -0.253388 0.311065 0.706334 11.00000 0.08975 0.11646 =
      0.09431 0.01538 0.01396 0.00874
AFIX 3
H3O5  2 -0.273228 0.244025 0.682054 11.00000 -1.50000
H4O5  2 -0.181508 0.346385 0.747615 11.00000 -1.50000
AFIX 0
O5 4 -0.534970 1.208622 0.387380 11.00000 0.09206 0.11222 =
      0.11589 0.02166 0.00523 0.02291
AFIX 3
H5O5  2 -0.534310 1.182512 0.429380 11.00000 -1.50000
H6O5  2 -0.550020 1.260672 0.409010 11.00000 -1.50000

HKLF 4

REM  a in P-1
REM R1 =  0.1164 for 4358 Fo > 4sig(Fo)  and  0.2147 for all 9172 data
REM 686 parameters refined using 1890 restraints

END

WGHT    0.1613    2.2954
REM Highest difference peak  1.260,  deepest hole -1.444,  1-sigma level  0.226
Q1 1 0.4584  1.2607  0.6971  11.00000  0.05 1.26
Q2 1 0.1439  1.5130  0.6419  11.00000  0.05 1.20
Q3 1 0.3210  1.4998  0.8309  11.00000  0.05 1.16
Q4 1 0.2776  1.2479  1.0538  11.00000  0.05 1.15
Q5 1  -0.4371  0.1181  0.5410  11.00000  0.05 1.14
Q6 1  -0.4018  0.5013  0.6038  11.00000  0.05 1.13
Q7 1  -0.2978  0.4997  0.6797  11.00000  0.05 1.03
Q8 1 0.4601  2.0232  1.4076  11.00000  0.05 1.01
Q9 1  -0.5636  0.4718  0.4598  11.00000  0.05 0.97
Q10 1 0.0591  0.7795  0.8083  11.00000  0.05 0.95
Q11 1  -0.4776  1.1051  0.4996  11.00000  0.05 0.94
Q12 1  -0.2632  1.1940  0.4410  11.00000  0.05 0.94
Q13 1 0.4798  1.1369  1.0426  11.00000  0.05 0.94
Q14 1  -0.3394  0.5976  0.6476  11.00000  0.05 0.92
Q15 1 0.0573  1.5368  0.8937  11.00000  0.05 0.92
Q16 1 0.3433  1.2395  0.6223  11.00000  0.05 0.87
Q17 1 0.5242  1.2940  0.8042  11.00000  0.05 0.87
Q18 1 0.0327  0.6868  0.8602  11.00000  0.05 0.87
Q19 1 0.3999  1.2668  1.0521  11.00000  0.05 0.86
Q20 1  -0.0548  0.6453  0.8223  11.00000  0.05 0.86
Q21 1 0.0957  1.5012  1.1046  11.00000  0.05 0.86
Q22 1 0.1977  1.2341  0.9581  11.00000  0.05 0.85
Q23 1 0.3408  1.6810  0.8198  11.00000  0.05 0.84
Q24 1 0.0808  0.8120  0.7498  11.00000  0.05 0.84
Q25 1 0.1814  1.4999  0.7173  11.00000  0.05 0.84
Q26 1  -0.4228  1.2777  0.3219  11.00000  0.05 0.83
Q27 1  -0.0046  0.7784  0.7318  11.00000  0.05 0.83
Q28 1 0.5030  0.9785  1.0415  11.00000  0.05 0.83
Q29 1  -0.0189  0.7019  0.7837  11.00000  0.05 0.82
Q30 1 0.2595  1.5064  0.7229  11.00000  0.05 0.81
Q31 1 0.3751  1.2681  1.1271  11.00000  0.05 0.80
Q32 1 0.0045  1.4746  1.0470  11.00000  0.05 0.80
Q33 1 0.2283  1.4806  0.7650  11.00000  0.05 0.80
Q34 1 0.4199  0.9656  1.0580  11.00000  0.05 0.80
Q35 1 0.0776  1.5409  1.0611  11.00000  0.05 0.79
Q36 1  -0.4990  0.5384  0.4715  11.00000  0.05 0.78
Q37 1 0.5567  1.4816  1.0696  11.00000  0.05 0.77
Q38 1 0.3787  1.3420  1.1019  11.00000  0.05 0.77
Q39 1  -0.1086  1.2153  0.7597  11.00000  0.05 0.76
Q40 1 0.4383  1.3206  0.6735  11.00000  0.05 0.75
Q41 1  -0.5517  1.1784  0.1549  11.00000  0.05 0.75
Q42 1  -0.0810  1.3844  1.0306  11.00000  0.05 0.74
Q43 1 0.2831  1.3040  0.9801  11.00000  0.05 0.74
Q44 1 0.0153  0.8250  0.8004  11.00000  0.05 0.74
Q45 1 0.4373  1.2317  0.6211  11.00000  0.05 0.74
Q46 1 0.2855  1.2136  1.1319  11.00000  0.05 0.73
Q47 1  -0.2353  0.9952  0.7971  11.00000  0.05 0.73
Q48 1  -0.2107  1.1047  0.7051  11.00000  0.05 0.73
Q49 1 0.1414  1.4467  0.7436  11.00000  0.05 0.73
Q50 1 0.1596  1.4626  0.6750  11.00000  0.05 0.72
Q51 1 0.2961  1.7913  1.0502  11.00000  0.05 0.71
Q52 1  -0.2194  0.9543  0.7238  11.00000  0.05 0.71
Q53 1 0.4009  1.0025  0.8986  11.00000  0.05 0.70
Q54 1 0.5015  1.9824  1.4789  11.00000  0.05 0.70
Q55 1  -0.5424  1.2249  0.2775  11.00000  0.05 0.69
Q56 1 0.4573  1.9425  1.3857  11.00000  0.05 0.69
Q57 1  -0.0840  0.6919  0.7119  11.00000  0.05 0.69
Q58 1  -0.3039  1.1091  0.3956  11.00000  0.05 0.68
Q59 1  -0.2955  1.2633  0.4790  11.00000  0.05 0.68
Q60 1  -0.0854  0.7208  0.6452  11.00000  0.05 0.68
Q61 1 0.1662  1.2636  0.9491  11.00000  0.05 0.68
Q62 1  -0.4017  1.2516  0.3701  11.00000  0.05 0.68
Q63 1  -0.3008  1.0007  0.6770  11.00000  0.05 0.67
Q64 1 0.0084  0.6953  0.6944  11.00000  0.05 0.67
Q65 1  -0.1578  1.4117  1.0340  11.00000  0.05 0.67
Q66 1  -0.0821  1.4549  1.0310  11.00000  0.05 0.67
Q67 1  -0.0073  1.2653  0.7854  11.00000  0.05 0.67
Q68 1 0.3772  1.3542  1.0210  11.00000  0.05 0.66
Q69 1 0.1004  1.5628  0.6891  11.00000  0.05 0.66
Q70 1 0.1761  1.2370  0.5063  11.00000  0.05 0.65
Q71 1  -0.0815  0.8579  0.7107  11.00000  0.05 0.65
Q72 1 0.0320  0.6253  0.8993  11.00000  0.05 0.65
Q73 1 0.3257  0.8795  0.8331  11.00000  0.05 0.65
Q74 1 0.1830  1.6974  0.9997  11.00000  0.05 0.65
Q75 1  -0.6374  1.1639  0.2669  11.00000  0.05 0.65
Q76 1 0.2419  1.2933  0.8692  11.00000  0.05 0.64
Q77 1 0.3585  0.8242  0.9430  11.00000  0.05 0.64
Q78 1  -0.3170  0.5428  0.6451  11.00000  0.05 0.64
Q79 1 0.0793  1.2664  0.8252  11.00000  0.05 0.63
Q80 1 0.0462  1.5102  0.5408  11.00000  0.05 0.63
Q81 1 0.3219  1.5725  0.7207  11.00000  0.05 0.62
Q82 1  -0.1047  0.7617  0.6743  11.00000  0.05 0.62
Q83 1 0.3375  1.2947  1.0499  11.00000  0.05 0.62
Q84 1 0.2008  1.4982  0.9480  11.00000  0.05 0.62
Q85 1 0.5787  1.3597  0.9963  11.00000  0.05 0.61
Q86 1 0.2966  1.5008  0.5513  11.00000  0.05 0.61
Q87 1 0.4321  1.3274  1.1275  11.00000  0.05 0.61
Q88 1 0.1894  1.2645  0.6877  11.00000  0.05 0.61
Q89 1 0.0954  0.7617  0.8801  11.00000  0.05 0.61
Q90 1 0.3128  1.1783  0.5302  11.00000  0.05 0.61
Q91 1  -0.4200  1.2678  0.2478  11.00000  0.05 0.61
Q92 1 0.1866  1.2601  0.4399  11.00000  0.05 0.61
Q93 1 0.1988  0.9039  0.8966  11.00000  0.05 0.61
Q94 1 0.1625  1.1765  0.9828  11.00000  0.05 0.60
Q95 1  -0.0404  1.2619  0.7180  11.00000  0.05 0.60
Q96 1  -0.2110  0.9322  0.8373  11.00000  0.05 0.60
Q97 1  -0.3792  1.0163  0.6350  11.00000  0.05 0.60
Q98 1 0.3110  1.2413  0.7815  11.00000  0.05 0.60
Q99 1  -0.2238  1.2987  0.5047  11.00000  0.05 0.59
Q100  1 0.5759  1.0441  1.0640  11.00000  0.05 0.59

赞一下

回复此楼

4楼2013-03-14 15:05:43

已阅关注TA 给TA发消息送TA红花 TA的回帖

xiongzhifang

铜虫 (小有名气)

应助: 1 (幼儿园)
金币: 334.5
散金: 5
红花: 1
帖子: 126
在线: 61.2小时
虫号: 1405125
注册: 2011-09-17
性别: MM
专业: 配位化学

引用回帖:

4楼: Originally posted by tzeshyang at 2013-03-14 15:05:43
还有几个alertA

TITL a in P-1
CELL  0.71073  13.9799  14.9811  14.9811  110.785  108.123  108.123
ZERR    1.00 0.0008 0.0005 0.0005 0.001 0.002 0.001
LATT 1
SFAC C  H  N  O  Zn
...

我看不懂呀什么意思是把ins按照你发的这个改吗？

赞一下

回复此楼

5楼2013-03-14 16:34:01

已阅关注TA 给TA发消息送TA红花 TA的回帖