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 M.
e3be79ba-ad12-4461-b735-74d5c4355636
Bygrave, Peter
5b60f2a0-1477-43f6-a6a4-aa5a2804a549
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Bygrave, Peter and Day, Graeme M.
(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]
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.
Text
CSP_Landscape_0_10kJmol.csv
- Dataset
Text
Resorcinol_Relative_0_10kJmol.cif
- Dataset
More information
Published date: 2016
Keywords:
crystal structure predictions, resorcinol, dmacrys
Organisations:
Computational Systems Chemistry, Chemistry
Identifiers
Local EPrints ID: 386575
URI: http://eprints.soton.ac.uk/id/eprint/386575
PURE UUID: 4ad55221-3c95-4433-bcca-6c8656b3a4bc
Catalogue record
Date deposited: 09 Jun 2016 16:12
Last modified: 05 Nov 2023 02:46
Export record
Altmetrics
Contributors
Creator:
Peter Bygrave
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics
