Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe5O5
XC: PBE
Energy:
-219.813331 Ha
(-5,981.43 eV, -137,934.9 kcal/mol)
Enthalpy:
-219.780091 Ha
(-5,980.52 eV, -137,914.1 kcal/mol)
ฮ(H โ E):
0.033240 Ha
(0.90 eV, 20.9 kcal/mol)
Entropy: 69.09 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 5
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) |