READ ME File For 'data supporting "Crystal Structure Prediction of Energetic Materials"'

Dataset DOI: 10.5258/SOTON/D2695

Date that the file was created: June, 2023

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GENERAL INFORMATION
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ReadMe Author: Prof. Graeme Day, University of Southampton, https://orcid.org/0000-0001-8396-2771

This dataset supports the publication:
AUTHORS:Arnold, Joseph E. and Day, Graeme M.
TITLE:Crystal Structure Prediction of Energetic Materials
JOURNAL:Crystal Growth & Design
PAPER DOI:https://doi.org/10.1021/acs.cgd.3c00706

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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: CC-BY


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DATA & FILE OVERVIEW
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This dataset contains: Predicted crystal structures of the 10 energetic materials in CIF format, along with related calculated energies from DFT (VASP,. PBE-GD3BJ) reoptimization. Structures are given in the .cif files. Total energies (kJ/mol), relative energies (kJ/mol) and densities (g/cm3) for each structure are provided in the corresponding .csv file.   


File name	File content description
ABT.cif, ABT.csv	Predicted crystal structures of 1,1’-azobistetrazole (ABT)
ATZ.cif, ATZ.csv	Predicted crystal structures of 5-amino-1H-tetrazole (ATZ)
ATZ_Taut.cif, ATZ_Taut.csv	Predicted crystal structures of ATZ in the 2H tautomer
DNIT.cif, DNIT.csv	Predicted crystal structures of 4,5-dihydro-5-nitrimino-
1H-tetrazole (DNIT)
FOX7.cif, FOX7.csv	Predicted crystal structures of 1,1-diamino-2,2-dinitroethene
HBT.cif, HBT.csv	Predicted crystal structures of 5,5’-
hydrazinebistetrazole (HBT)
HMXc.cif, HMXc.csv	Predicted crystal structures of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) in the chair conformation
HMXcc.cif, HMXcc.csv	Predicted crystal structures of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) in the chair-chair conformation
HNB.cif, HNB.csv	Predicted crystal structures of hexanitrobenzene (HNB)
MNT.cif, MNT.csv	Predicted crystal structures of 2-methyl-5-nitramino-2H-tetrazole (MNT)
NTO.cif, NTO.csv	Predicted crystal structures of nitrotriazolone (NTO)
TATB.cif, TATB.csv	Predicted crystal structures of 2,4,6-triamino-1,3,5-trinitrobenzene
(TATB)