AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa
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下载链接：
https://archive.materialscloud.org/doi/10.24435/materialscloud:2020.0026/v1
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资源简介：
Ab initio random structure searching (AIRSS) has been performed for carbon at 10GPa, a pressure at which diamond is expected to be the thermodynamic ground state. A small (~10K structures) and larger (~100K structures) set are provided. To demonstrate a search in a ternary composition space ~100K AIRSS structures for the C+N+H+O system are provided. All structures are generated at random using the buildcell tool of the AIRSS suite, and relaxed to a nearby local minimum in the DFT-PBE total energy using the CASTEP code. Computational details are provided in the REM block of the .res structure files.
提供机构：
Materials Cloud
创建时间：
2020-03-02
