Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4O4S2
XC: PBE
Energy:
-196.326681 Ha
(-5,342.32 eV, -123,196.9 kcal/mol)
Enthalpy:
-196.293109 Ha
(-5,341.41 eV, -123,175.8 kcal/mol)
ฮ(H โ E):
0.033572 Ha
(0.91 eV, 21.1 kcal/mol)
Entropy: 78.38 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 11
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) |