Cubic LLZO DFT Database (with 12_44 Li site occupancy)

NIAID Data Ecosystem2026-05-02 收录

固态电解质材料设计

第一性原理计算数据

数据链接：

https://doi.org/10.7910/DVN/6NRRKQ 数据链接链接失效反馈

官方服务：

资源简介：

This database contains data for all cubic phase LLZO with a specific Li 24d:96h site occupancy ratio of 12:44. These data can be used for training AI models for atomistic modelling.

创建时间：

2024-12-19

Experimental data-driven efficient exploration of the composition and process conditions of Li-rich NASICON-type solid electrolytes

固态电解质材料设计

数据驱动优化

These are the supporting materials for "Experimental data-driven efficient exploration of the composition and process conditions of Li-rich NASICON-type solid electrolytes", https://doi.org/10.1016

DataCite Commons2025-03-07 更新100

LiGePS_SSE_PBEsol

固态电解质材料设计

高通量材料计算

Approximately 2,800 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiGePS datasets from this source. The other uses t

DataCite Commons2024-03-28 更新70

Experimental data-driven efficient exploration of the composition and process conditions of Li-rich NASICON-type solid electrolytes

固态电解质材料设计

贝叶斯优化材料筛选

These are the supporting materials for"Experimental data-driven efficient exploration of the composition and process conditions of Li-rich NASICON-type solid electrolytes", https://doi.org/10.1016/j.n

Figshare2025-03-07 更新50

High-throughput screening and mechanistic insights into solid acid proton conductors

固态电解质材料设计

高通量筛选

This dataset provides a two-stage, motif-driven screening and refinement workflow for solid-acid candidate materials, organized into step1 (3,967 screened structures with ready-to-run ASE MD inputs fo

Zenodo2026-02-17 更新80

Lithium Environments in Lithium-rich Borogermanate Glasses and Binary Precursor Glasses

锂离子局域结构表征

固态电解质材料设计

Previously, our exploration of the Li+ environment in oxide glasses employed the null isotope method on Li2O-TeO2 glasses and revealed variations in Li-O distances depending on composition. Specifical

DataCite Commons2025-07-09 更新60

Cubic LLZO DFT Database (with 12_44 Li site occupancy)

资源简介：

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