Name: C NPJ2020
License: CC-BY-4.0

Dataset

C_NPJ2020

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Name	C_NPJ2020
Extended ID	C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0
Description	The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration.
Authors	Mingjian Wen Ellad B. Tadmor
DOI	10.60732/e65112ef https://commons.datacite.org/doi.org/10.60732/e65112ef https://doi.datacite.org/dois/10.60732%2Fe65112ef https://doi.org/10.60732/e65112ef Cite as: Wen, M., and Tadmor, E. B. "C NPJ2020." ColabFit, 2023. https://doi.org/10.60732/e65112ef. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (100.0%)
Number of Configurations	4,776
Number of Atoms	228,852
Links	https://doi.org/10.6084/m9.figshare.12649811.v1 https://doi.org/10.1038/s41524-020-00390-8
Configuration Sets by Name	bilayer_graphene — Bilayer graphene configurations diamond — Diamond configurations graphite — graphite configurations monolayer_graphene — monolayer graphene configurations
Configuration Sets by ID	CS_joss9a8zjrxf_0 CS_po53qqsvc4rg_0 CS_uo8f6xs663yw_0 CS_vyb4pzlknpsk_0
Calculated Properties	PO_1046635991697813629842619 PO_1069410096581993799638944 PO_1085458585069936477385000 PO_1187541189676842907349674 PO_1228434831879207076217084 PO_1336478390537042579828109 PO_1337266507680530427719978 PO_1358444338827823491857885 PO_1511847036575629684361358 PO_2004280209147244351814240 PO_2156523519754658824018715 PO_2515257617864622978320456 PO_2958188148931779836512548 PO_3230756565406584572722385 PO_3996265954081355122683635 PO_4730846049117364467699052 PO_4937532615577667981600387 PO_5189548254959918881945365 PO_5385841104396630766601977 PO_5405899563811224204861651 PO_5994493692808851400697911 PO_6009084201729207342284587 PO_6107099477252661498069158 PO_6176696539920924522928305 PO_6210760370437398703181007 PO_6279334954899727878046849 PO_7046234652719434827958175 PO_8036452099766582175596018 PO_8468504103456104993097093 PO_8791766370240791805581655 PO_9338251721273245327493946
ColabFit ID	DS_qph0akhjv9kv_0
Files	colabfitspec.json

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