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[求助]
POSCAR文件如何转化为标准的.cif文件 已有1人参与
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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 |
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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
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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
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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