Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe3O5
XC: PBE
Energy:
-163.740800 Ha
(-4,455.61 eV, -102,748.9 kcal/mol)
Enthalpy:
-163.713352 Ha
(-4,454.87 eV, -102,731.7 kcal/mol)
ฮ(H โ E):
0.027448 Ha
(0.75 eV, 17.2 kcal/mol)
Entropy: 58.16 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) |