QE-Data
收藏Figshare2023-11-22 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/QE-Data/22698529/1
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资源简介：
QE KGEC DataThe tar files associated with the article. For any queries contact sheharyar@giki.edu.pk. Each folder corresponds to a particular material. The folder name corresponds to the material id in the QMOF database as hosted on the Materials Project website. For each material you will find the scf input and output files as well as the results of the KGEC calculations. For a detailed understanding of each file consult the relevant documentations of the Quantum Espress (version 6.4) and the documentation associated with the KGEC code developed by Lazaro Calderin. <br><br><br>
提供机构：
Sheharyar
创建时间：
2023-11-22
