Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe2O3
XC: PBE
Energy:
-103.798014 Ha
(-2,824.49 eV, -65,134.2 kcal/mol)
Enthalpy:
-103.781746 Ha
(-2,824.05 eV, -65,124.0 kcal/mol)
ฮ(H โ E):
0.016268 Ha
(0.44 eV, 10.2 kcal/mol)
Entropy: 47.09 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 1
Genome:
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
Unit Cell
Pseudopotentials
Spin:
โ up
โ down
Atomic Spins:
Spin Data
| Atom |
Type |
Wannier |
DLY |
Bader |
ฮ(DโW) |
ฮ(BโW) |