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BCM-structures.zip
Structure files (cif and vasp) and DFT calculations for the 12R and 10H polytypes of BCM in different magnetic and atomic configurations.
Za dati resurs nema još uvek kreiranih prikaza.
Resource Metadata
metadata modified | pre 6 godina |
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method | Density functional theory |
mimetype | application/zip |
modelling and simulation comments | PBE+U (Mn-d: 3 eV; Ce-d 1.5 eV; Ce-f 2.0 eV) |
size | 2,7 MB |
software | vasp, cif2cell, findsym |
Poslednje ažuriranje | 27. jun 2019. |
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Kreirano | 25. jun 2019. |
Format | application/zip |
Licenca | Licenca Nije Pružena |