Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".
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下载链接：
http://eprints.soton.ac.uk/386575
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资源简介：
Resulting low energy crystal structures from a crystal structure prediction of resorcinol.
The .csv file contains the structure name, the volume per molecule in Ansgtom^3, and the relative energy of the structure in kJ/mol.
The .cif file contains the structural information for each structure in energy order. The naming convention of each structure is its relative energy (kJ/mol), the structure name, conformation index, space group index, and sobol seed it resulted from.
提供机构：
University of Southampton
创建时间：
2016-06-09
