FeSi binary alloy electronic structure low-Si dataset (1024 atoms)
收藏DataCite Commons2021-02-16 更新2025-04-09 收录
下载链接：
https://www.osti.gov/servlets/purl/1765080/
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资源简介：
This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms
提供机构：
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
创建时间：
2021-02-16
