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Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”'

Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”'
Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”'
Resulting low energy crystal structures from a crystal structure prediction of resorcinol.The .csv file contains the structure name, the volume per molecule in Ansgtom^3, and the relative energy of the structure in kJ/mol.The .cif file contains the structural information for each structure in energy order. The naming convention of each structure is its relative energy (kJ/mol), the structure name, conformation index, space group index, and sobol seed it resulted from.
crystal structure predictions, resorcinol, dmacrys
University of Southampton
Bygrave, Peter
5b60f2a0-1477-43f6-a6a4-aa5a2804a549
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Bygrave, Peter
5b60f2a0-1477-43f6-a6a4-aa5a2804a549
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636

Bygrave, Peter and Day, Graeme (2016) Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”'. University of Southampton doi:10.5258/SOTON/386575 [Dataset]

Record type: Dataset

Abstract

Resulting low energy crystal structures from a crystal structure prediction of resorcinol.The .csv file contains the structure name, the volume per molecule in Ansgtom^3, and the relative energy of the structure in kJ/mol.The .cif file contains the structural information for each structure in energy order. The naming convention of each structure is its relative energy (kJ/mol), the structure name, conformation index, space group index, and sobol seed it resulted from.

Other
CSP_Landscape_0_10kJmol.csv - Dataset
Available under License Creative Commons Attribution.
Download (8kB)
Other
Resorcinol_Relative_0_10kJmol.cif - Dataset
Available under License Creative Commons Attribution.
Download (256kB)

More information

Published date: 2016
Keywords: crystal structure predictions, resorcinol, dmacrys
Organisations: Computational Systems Chemistry, Chemistry

Identifiers

Local EPrints ID: 386575
URI: https://eprints.soton.ac.uk/id/eprint/386575
PURE UUID: 4ad55221-3c95-4433-bcca-6c8656b3a4bc
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 09 Jun 2016 16:12
Last modified: 06 Jun 2018 12:28

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Contributors

Creator: Peter Bygrave
Creator: Graeme Day ORCID iD

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