<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Pickard, Chris J.</dc:creator> <dc:date>2020-03-02</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2020.0026/v1</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2020.0026/v1</dc:identifier> <dc:identifier>mcid:2020.0026/v1</dc:identifier> <dc:identifier>oai:materialscloud.org:341</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>DFT</dc:subject> <dc:subject>ab initio random structure searching</dc:subject> <dc:subject>carbon</dc:subject> <dc:title>AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>