Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4O6
XC: PBE
Energy:
-208.002722 Ha
(-5,660.04 eV, -130,523.7 kcal/mol)
Enthalpy:
-207.963849 Ha
(-5,658.98 eV, -130,499.3 kcal/mol)
ฮ(H โ E):
0.038873 Ha
(1.06 eV, 24.4 kcal/mol)
Entropy: 47.40 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) |