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ag2se-anti-pbcl2-paper

Data assocated with On the Crystal Structure of Colloidally Prepared Metastable Ag₂Se Nanocrystals

agbi_double_perovskite

DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471

aiida-user-addons

Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.

airss-for-cathodes

Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"

bi_sb_double_perovskites

Repository containing the VASP optimised structure files for Cs2AgSbBr6 and Cs2AgBiBr6 from 'Electronic Band Alignment of Antimony and Bismuth Silver Halide Double Perovskites'

bichi

DFT optimised crystal structures of BiSI and BiSeI | DOI: 10.1039/C5TA09612J

cesium-bismuth-halides

VASP relaxed structures of Cs3Bi2X9 where X=Br, I

codoped-tio2

Relaxed defect supercells of [Ta+N] and [Nb+N] codoped TiO2

config-coord-plots

doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

e2mc2

Python API to streamline work with the Monte Carlo features of ATAT

easyunfold

Band structure unfolding made easy!

galore

Gaussian and Lorentzian smearing of simulated spectra

high_throughput_search_abn3

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

la5ti2ags5o7-la5ti2cus5o7

Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights'

laznopn

DFT optimised crystal structures of LaZnOP and LaZnOAs

li-fe-s-o-oxysulphides

Data represoitory for the Li-Fe-S-O paper

mapsi

DFT optimised crystal structures of MAPSI | DOI:10.1021/acs.jpclett.5b02177

ns2-solar-absorbers

Efficiency chart and desired properties graphics for ns2 solar absorbers | DOI: 10.1039/C6CC06475B

sb2se3_intrinsic_defects

Repository of optimized defective Sb2Se3 supercells and subsequent energy data

scsos

The relaxed DFT with HSE06 functional structures of the predicted [Cu2S2][A3M2O5] structures

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

singlet-fission-screening

Repository for code used in singlet fission screening study

sumo

Heavyweight plotting tools for ab initio calculations

surfaxe

Dealing with slabs for first principles calculations of surfaces

thermoparser

A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

vacancy-double-perovskites

DFT optimised crystal structures of Cs2SnI6 and Cs2TeI6 | DOI: 10.1021/jacs.6b03207

yznopn

DFT optimised crystal structures of LaZnOP, LaZnOAs, YZnOP and YZnOAs calculated using the Vienna Ab initio Package (VASP).