2019-08-01T09:49:01 n12251

Zeolite DFT Calculations

Viewed: 1364

This dataset includes basic and raw data files (.cif and .txt files) used for DFT calculations and simulations of zeolite behaviour. 

The distribution of the electrons in a solid, or their electron density, is calculable using Density Functional Theory (DFT) and is a fundamental basis for understanding crystal structures, for estimating atomic charge and for subsequent use in modelling and simulation of material behaviour.

This selection of data relates to ab initio DFT calculations to determine the structural properties, atomic charges, electron density and electrostatic potentials of high symmetry unit cells of zeolite and zeolitic materials.

This specific record provides data used to deliver the interpretations and conclusions identified in a draft manuscript titled: “Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N” by authors Monireh Kosravi Nasab, Vinuthaa Murthy, and Ian D R Mackinnon, submitted to the journal Computational Materials Research.

Access rights

Data is available for open access.

Geographical area of data collection


Research areas

DFT models
Zeolite N
Bond length
Mulliken charge

Cite this collection

Khosravi Nasab, Monireh; Murthy, Vinuthaa; Mackinnon, Ian (2019): Zeolite DFT Calculations. Queensland University of Technology. (Dataset) https://doi.org/10.25912/5caffa0c9e905

Partner institution

Charles Darwin University https://www.cdu.edu.au/

Data file types

The data file types are .cif and .txt files.


Creative Commons Attribution-NonCommercial-Share Alike 4.0 (CC-BY-NC-SA)


© Queensland University of Technology, 2019.

Dates of data collection

From 02-04-2019 to 02-04-2019


Has association with
Ian Mackinnon  (Researcher)
Monireh Khosravi Nasab  (Researcher)


Name: Professor Ian Mackinnon
Phone: +61 415 468 993
Fax: +61 7 3138 4438


Date record created:
Date record modified:
Record status:
Published - Open Access