Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4O5
XC: PBE
Energy:
-191.818634 Ha
(-5,219.65 eV, -120,368.0 kcal/mol)
Enthalpy:
-191.787854 Ha
(-5,218.81 eV, -120,348.7 kcal/mol)
ฮ(H โ E):
0.030780 Ha
(0.84 eV, 19.3 kcal/mol)
Entropy: 62.68 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) |