A machine learning assisted exploration of C3N4 graphitic carbon nitride monolayers

Published: 23 May 2024| Version 2 | DOI: 10.17632/9h9m8c34g9.2
Contributor:
Bohayra Mortazavi

Description

"AIMD-Train.cfg" and "AIMD-Train.xyz" are the complete dataset with 6705 configurations in the "cfg" and "xyz" formats, respectively. In the "cfg" format, the atomic types of 6 and 7, refer to C and N, respectively. POSCAR are the stress-free monolayer in the VASP input format, for flat and buckled C3N4 monolayers. POTCAR is the corresponding PBE/GGA potential required for the VASP calculations.

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Institutions

Leibniz Universitat Hannover Gottfried Wilhelm Leibniz Bibliothek

Categories

Atomic Structure

Funding

Deutsche Forschungsgemeinschaft

EXC 2122

Licence