CONTCAR (16.64 kB)
DOSCAR (1.95 MB)
INCAR (0.52 kB)
KPOINTS (0.35 kB)
OSZICAR (8.82 MB)
OUTCAR (1.03 GB)
PCDAT (379.89 kB)
POSCAR (4.12 kB)
POTCAR (460.67 kB)
REPORT (2.06 MB)
.XML
vasprun.xml (121.94 MB)
XDATCAR (23.76 MB)
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Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 6700 K
dataset
posted on 2019-11-27, 12:55 authored by Yunguo Li, Lidunka VocadloLidunka Vocadlo, John BrodholtJohn BrodholtThe folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 6700 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation Package.
