Computational Data for "Octahedral Connectivity and its Role in Determining the Phase Stabilities and Electronic Structures of Low-Dimensional, Perovskite-Related Iodoplumbates"
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Authors
Kieslich, Gregor
Cheetham, Anthony
Sun, Shijing
Description
This repository contains the data from the computational work done in the paper. The data provide enough information to reproduce the results shown in the paper.
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Software / Usage instructions
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. Taken from: https://www.vasp.at/index.php/about-vasp/59-about-vasp
Keywords
DFT, Perovskites, Guanidinium, Low Dimensional Perovskites
Publisher
Sponsorship
Ras Al Khaimah Center for Advanced Materials, DFG (KI1870), Cambridge Overseas Trust, China Scholarship Council, EPSRC Grant No. EP/P022596/1