Name: Perovskite Nanorod Li Na Transport
License: CC-BY-4.0

Dataset

Perovskite_Nanorod_Li_Na_Transport

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Species content of dataset

Name :

Perovskite_Nanorod_Li_Na_Transport

Authors :

Lauren B. Shepard, Ji-young Ock, Amit Bhattacharya, Tao Wang, Albina Borisevich, Michelle Lehmann, Sheng Dai, Raphaële Clément, Alexei P. Sokolov, X. Chelsea Chen, Susan B. Sinnott

Description :

VASP single-point (SCF) DFT calculations underpinning a mechanistic study of A-site doping in lithium-lanthanum-titanate (LMTO/LLTO) perovskite nanorods and their interfaces with a p(MTFSI) polymer electrolyte, aimed at understanding interfacial Li-ion and Na-ion transport for composite polymer electrolyte design. The dataset includes bulk/reference systems (Li, Na, MTFSI, LiMTFSI, NaMTFSI, MTFSI dimers) and LMTO/polymer interface slabs at varying A-site compositions. Calculations used VASP with the r2SCAN meta-GGA functional (with rVV10 nonlocal correlation for surfaces) via pymatgen's MPScanRelaxSet, PBE PAW (version 54) potentials, EDIFF=1e-5 eV, and Gaussian smearing (ISMEAR=0). Energies and forces are taken from the SCF OUTCAR; structures from the paired CONTCAR. Configuration sets group calculations by reference/interface category.

DOI :

https://doi.org/10.60732/5df9b4fc https://commons.datacite.org/doi.org/10.60732/5df9b4fc

Cite As :

Shepard, L. B., Ock, J., Bhattacharya, A., Wang, T., Borisevich, A., Lehmann, M., Dai, S., Clément, R., Sokolov, A. P., Chen, X. C., and Sinnott, S. B. "Perovskite Nanorod Li Na Transport." ColabFit, 2026. https://doi.org/10.60732/5df9b4fc.

ColabFit ID :

DS_2t6wvm4wkqrg_0

Extended ID :

Perovskite_Nanorod_Li_Na_Transport__Shepard-Ock-Bhattacharya-Wang-Borisevich-Lehmann-Dai-Clement-Sokolov-Chen-Sinnott__DS_2t6wvm4wkqrg_0

Date Added :

2026-06-03

License :

CC-BY-4.0

Downloads :

Num. Configurations :

Num. Atoms :

16,097

Calculated Property Types :

atomic_forces energy

Elements :

C (2.98%) F (1.12%) H (4.62%) K (0.8%) La (7.31%) Li (4.13%) N (0.37%) Na (2.63%) O (55.81%) S (0.75%) Ti (19.48%)

Methods :

DFT-R2SCAN

Software :

VASP

Publication Link :

https://doi.org/10.1039/D5TA10111E

Data Source Link :

https://doi.org/10.5281/zenodo.18260745

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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