CoREMOF.utils package

Submodules

CoREMOF.utils.atoms_definitions module

Elemental Data and Radii

The element table contains:

element name element symbol periodic table period number [6Lan for Lanthanoids, 7Act for Actinoids] periodic table group number [19 for Lanthanoids, 20 for Actinoids) periodic table block (s, p, d, f) atomic weight [IUPAC, 1997, see Note (a)] covalent radius of the element as used in CSD software [Å, see Note (b)] van der Waals radius of the element as used in CSD software [Å, see Note (c)]

Notes

data given as [nnn] indicate the mass number of the longest lived isotope
CSD covalent radii (Rcov) are used to assign bonded connections in crystal structures. A bonded connection is established if the distance (d) between two elements A and B is in the range from Rcov(A) + Rcov(B) - t to Rcov(A) + Rcov(B) + t, where the tolerance (t) is usually set to 0.4 Å. The tolerance and Rcov values can be altered by CSD Editors to force bonds in certain situations. The Rcov values have been refined over the years to minimise the need for editorial changes for specific structures. Radii for metals are taken from S. Alvarez et al., Dalton Trans., 2008, 2832-2838 since the 2010 CSD release. Where there were radii defined for more than one metal oxidation state, the value for the most common of these has been chosen. Elements not yet encountered in the CSD have Rcov = 1.50 Å.
van der Waals radii are taken from A. Bondi, J. Phys. Chem., 68, 441-452, 1964, except the value for H, which is taken from R. S. Rowland & R. Taylor, J. Phys. Chem., 100, 7384 - 7391, 1996. Radii that are not available in either of these publications have RvdW = 2.00 Å.

Links

The Web contains many sites that provide data on the chemical elements. Links to many of these are provided at: http://www.chemistrycoach.com/periodic_tables.htm#PeriodicTables

Two excellent relevant sites are:: http://www.webelements.com/ http://www.rsc.org/periodic-table/

CoREMOF.utils.expensive_rare_metal module

rare-earth metal and abundance got from wiki (https://en.wikipedia.org/wiki/Rare-earth_element)

CoREMOF.utils.ions_list module

From CoRE MOF Database paper

Chem. Mater. 2014, 26, 21, 6185–6192 (https://doi.org/10.1021/cm502594j)
1. Chem. Eng. Data 2019, 64, 12, 5985–5998 (https://pubs.acs.org/doi/full/10.1021/acs.jced.9b00835)

CoREMOF.utils.remove module

Remove files.

CoREMOF.utils.remove.remove_dir_with_permissions(dir_path)[source]

Remove temporary files.

Parameters:: dir_path (str) – path to your file.