Data for "Diverse Polymorphism in Ruddlesden-Popper Chalcogenides"
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This record contains:1. `RP_phases.db` database with data from density functional theory calculations used for training a neuroevolution potential (NEP) for the Ruddlesden-Popper chalcogenides2. `nep.txt` the NEP machine learning interatomic potential3. `test.xyz` and `train.xyz` test and training set used to construct the potential 4. `n*_thermo.out` thermodynamic properties from heating run
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Zenodo创建时间：
2025-07-11
