Data for "Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite"
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https://zenodo.org/record/14229467
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资源简介：
This record contains:1. database with data from density functional theory calculations used for training a neuroevolution potential (NEP) for the BaZrS3 chalcogenide perovskite2. the NEP machine learning interatomic potential3. test and training set used to construct the potential
创建时间：
2024-11-27
