Fullerene Data Set
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下载链接：
https://researchdata.edu.au/fullerene-data-set/2593125
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资源简介：
This is a set of 7461 fullerene FINAL CONFIGURATIONS, for use in data driven studies. These structures have been optimized (fully relaxed) using Density Functional Tight Binding. \n\nAll files are in XYZ format and the naming convention links each configuration to a row in the feature spreadsheet. Details of the features are outlined in the Supporting Files.
提供机构：
Commonwealth Scientific and Industrial Research Organisation
