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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.
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Resource Metadata
metadata modified | 6 tahun yang lalu |
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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 MiB |
software | vasp, cif2cell, findsym |
Terakhir diperbarui | 27 Juni 2019 |
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Dibuat | 25 Juni 2019 |
Format | application/zip |
Lisensi | No License Provided |