Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Al1Fe3O6
XC: PBE
Energy:
-171.304016 Ha
(-4,661.42 eV, -107,494.9 kcal/mol)
Enthalpy:
-171.304016 Ha
(-4,661.42 eV, -107,494.9 kcal/mol)
ฮ(H โ E):
0.000000 Ha
(0.00 eV, 0.0 kcal/mol)
Entropy: 0.00 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) |