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cond-mat.mtrl-sci2024★ 1 cited
PyLRO: A Python Calculator for Analyzing Long Range Structural Order
Kevin Parrish, Qingyang Hu, Qiang Zhu
We present PyLRO, an open-source Python calculator designed to detect, quantify, and display long-range order in periodic structures. The program's design methodology, workflow, an…
cond-mat.mtrl-sci2023★ 3 cited
First-principles Investigation of Electrides Derived from Sodalites
Byungkyun Kang, Qiang Zhu
Recently, the electride materials, with excess anionic electrons confined in their empty space, have received a growing attention due to their promising applications in catalysis,…