Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Al1Fe3O6
XC: PBE
Energy:
-181.930065 Ha
(-4,950.57 eV, -114,162.8 kcal/mol)
Enthalpy:
-181.894396 Ha
(-4,949.60 eV, -114,140.5 kcal/mol)
ฮ(H โ E):
0.035669 Ha
(0.97 eV, 22.4 kcal/mol)
Entropy: 59.90 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 6
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) |