AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa

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.

Identifier
Source https://archive.materialscloud.org/record/2020.0026/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:341
Provenance
Creator Pickard, Chris J.
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering