README File For 'Supporting data for the journal article "Porous isoreticular non-metal organic frameworks"'

Dataset DOI: 10.5258/SOTON/D2857

Date that the file was created: March, 2024

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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: Megan O’Shaughnessy, Joseph Glover, Roohollah Hafizi, Mounib Barhi, Rob Clowes, Samantha Y. Chong, Stephen P. Argent, Graeme M. Day and Andrew I. Cooper
TITLE: "Porous isoreticular non-metal organic frameworks"
JOURNAL: Nature
PAPER DOI: https://doi.org/10.1038/s41586-024-07353-9.

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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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File name	                               File content description
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TAPT_Cl_100kJmol_ff_csp_landscape.zip      A ZIP folder containing the shelx files of each structure on the TAPT.Cl CSP landscape within 100 kJ/mol of the global energy minimum crystal structure.
TAPT_Cl_100kJmol_ff_csp_landscape.csv      A csv file containing the id, spacegroup, density (g/cm^3), total energy (kJ/mol), pore limiting diameter (angstrom), largest cavity diameter (angstrom) and channel dimensionality of each structure on the TAPT.Cl CSP landscape within 100 kJ/mol of the global energy minimum crystal structure. 
TAPM_Br_100kJmol_ff_csp_landscape.zip      A ZIP folder containing the shelx files of each structure on the TAPM.Br CSP landscape within 100 kJ/mol of the global energy minimum crystal structure.
TAPM_Br_100kJmol_ff_csp_landscape.csv      A csv file containing the id, spacegroup, density (g/cm^3), total energy (kJ/mol), pore limiting diameter (angstrom), largest cavity diameter (angstrom) and channel dimensionality of each structure on the TAPM.Br CSP landscape within 100 kJ/mol of the global energy minimum crystal structure. 
TTBT_Cl_100kJmol_ff_csp_landscape.zip      A ZIP folder containing the shelx files of each structure on the TTBT.Cl CSP landscape within 100 kJ/mol of the global energy minimum crystal structure.
TTBT_Cl_100kJmol_ff_csp_landscape.csv      A csv file containing the id, spacegroup, density (g/cm^3), total energy (kJ/mol), pore limiting diameter (angstrom), largest cavity diameter (angstrom) and channel dimensionality of each structure on the TTBT.Cl CSP landscape within 100 kJ/mol of the global energy minimum crystal structure.  
TAPM_Cl_100kJmol_ff_csp_landscape.zip      A ZIP folder containing the shelx files of each structure on the TAPM.Cl CSP landscape within 100 kJ/mol of the global energy minimum crystal structure. 
TAPM_Cl_100kJmol_ff_csp_landscape.csv      A csv file containing the id, spacegroup, density (g/cm^3), total energy (kJ/mol), pore limiting diameter (angstrom), largest cavity diameter (angstrom) and channel dimensionality of each structure on the TAPM.Cl CSP landscape within 100 kJ/mol of the global energy minimum crystal structure. 
TT_Br_100kJmol_ff_csp_landscape.zip        A ZIP folder containing the shelx files of each structure on the TT.Br CSP landscape within 100 kJ/mol of the global energy minimum crystal structure.
TT_Br_100kJmol_ff_csp_landscape.csv        A csv file containing the id, spacegroup, density (g/cm^3), total energy (kJ/mol), pore limiting diameter (angstrom), largest cavity diameter (angstrom) and channel dimensionality of each structure on the TT.Br CSP landscape within 100 kJ/mol of the global energy minimum crystal structure.
TAPM_Cl_15kJmol_DFTB_reopt.zip             A ZIP folder containing the shelx files of each structure on the TAPM.Cl CSP landscape that was re-optimised using tight-binding density functional theory.
TAPM_Cl_15kJmol_DFTB_reopt.csv             A csv file containing the id, spacegroup, density (g/cm^3), total energy (kJ/mol), pore limiting diameter (angstrom), largest cavity diameter (angstrom) and channel dimensionality of each structure on the TAPM.Cl CSP landscape that was re-optimised using tight-binding density functional theory.
Extended_figures_4_5_6_structures.zip      A ZIP folder containing the CIF files of each structure listed in extended figures 4, 5 and 6.