Publication date: Mar 02, 2020
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.
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File name | Size | Description |
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C-VII.tgz
MD5md5:7413b66328e534647558bca392947132
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5.4 MiB | Set of 11370 carbon structures obtained with Ab Initio Random Structure Searching (AIRSS). The search has been performed at 10 GPa for a range of cell sizes up to 24 atoms. |
10GPa-II.tgz
MD5md5:2583dbc2b953643c269a1963404bdcd5
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57.2 MiB | Set of 101529 carbon structures obtained with Ab Initio Random Structure Searching (AIRSS). The search has been performed at 10 GPa for a range of cell sizes up to 24 atoms. |
CHNO.tgz
MD5md5:2b2677ca7f6c596d48bc0f745356d6a0
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40.3 MiB | Set of 124529 structures containing C, H, N and O obtained with Ab Initio Random Structure Searching (AIRSS) performed at 1 GPa. |
2020.0026/v1 (version v1) [This version] | Mar 02, 2020 | DOI10.24435/materialscloud:2020.0026/v1 |