Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling"
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下载链接：
http://eprints.soton.ac.uk/385297
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资源简介：
The attached .zip file named
Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling"
contains
1. .cif files of the predicted crystal structures for artemisinin, CC1 and quinacridone for all variations of the search method described in the publication. The cifs contain the final calculated lattice energies for each structure.
2. pickle files of raw data, readable in Python, containing energies, crystal structural information and information on number of times each structure was located in the searches.
提供机构：
University of Southampton
创建时间：
2016-01-15
