Data for "Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite"
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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
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Zenodo创建时间：
2024-11-27
