| 查看: 841 | 回复: 2 | |||
[求助]
POSCAR文件如何转化为标准的.cif文件 已有1人参与
|
|
CryEngComm审稿人要求提交计算结构的.cif文件。之前没弄过，好像还要checkcif 。请各位大神帮忙指导一下。我的.cif文件是用VESTA从POSCAR转的，还需要补充哪些？挺急的～ 发自小木虫IOS客户端 |
回复此楼» 猜你喜欢
应该是93bebmhtak前后十一个字符比较关键
已经有4人回复
-
这样的filecode谁见过
已经有16人回复
-
关于代码变化问题，想知道的进来
已经有16人回复
-
fileCode有新解读？
已经有18人回复
-
关于filecode，很负责任的告诉大家
已经有7人回复
-
【2027博士申请】纳米药物递送方向
已经有5人回复
-
关于豆爷回答的JTJC与%2F数量
已经有7人回复
-
2026国自然放榜时间
已经有3人回复
-
国基金的申报应该改成非等额制，评价高的钱多评价低的钱少，但是增加资助率
已经有7人回复
-
好奇怪的filecode
已经有4人回复
未岸亡灵
铁杆木虫 (著名写手)
暂时离开小木虫
- 1ST强帖: 2
- 应助: 622 (博士)
- 金币: 6519.3
- 散金: 1221
- 红花: 111
- 帖子: 1345
- 在线: 517.8小时
- 虫号: 1730773
- 注册: 2012-04-01
- 性别: GG
- 专业: 理论和计算化学
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
Fly330: 金币+20, ★有帮助 2015-11-08 14:44:59
liliangfang: 金币+1, 谢谢交流 2015-11-22 08:43:03
感谢参与，应助指数 +1
Fly330: 金币+20, ★有帮助 2015-11-08 14:44:59
liliangfang: 金币+1, 谢谢交流 2015-11-22 08:43:03
|
http://han.ess.sunysb.edu/poscar2cif/ 一个在线转的工具，拿去用吧，不谢 |
2楼2015-11-07 22:20:06
|
Details to be included in the CIF and the manuscript Information for inclusion in the CIF A table of final fractional atomic coordinates Any calculated coordinates (for el Chemical formula and formula weight (M) Crystal system Unit-cell dimensions (? or pm, degrees) and volume, with estimated standard deviations, temperature Space group symbol (if non-standard setting give related standard setting) Number of formula units in unit cell (Z) Number of reflections measured, number of independent reflections, Rint, theta and index (hkl) range Final R value(s) and whether for all or observed data Method of determination of unit cell dimensions Type of filter or monochromator used Type and wavelength of radiation used Calculated density (Dc) Method of refinement, whether refinement carried out on F or F2, treatment of hydrogen atoms Details of weighting scheme used Number of parameters refined and any constraints or restraints applied Definition of R and wR, final value of wR, with a statement of whether unobserved data were included Goodness-of-fit (S) value, maximum/minimum residual electron densities, average and maximum shift/error Programs or packages and computers used (with references) Flack or Rogers parameter (if appropriate) The CIF format has data names that correspond to these items. Authors may make use of Platon SQUEEZE if they wish; however, this is not required. If used, it should be noted in the manuscript and CIF (by appending the created sqf file to the end of the submitted CIF). 细则挺多的，还要checkcif,不能有A类错误，初次接触到解晶体学的知识，一头雾水,能不能简要说说，整个流程是怎么样的 发自小木虫IOS客户端 |
3楼2015-11-07 22:39:37
