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A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE) functional of density-functional theory, a well established and reliable technique that is by now the standard in materials sc...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8891291/ https://www.ncbi.nlm.nih.gov/pubmed/35236866 http://dx.doi.org/10.1038/s41597-022-01177-w |