Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe3O5
XC: PBE
Energy:
-163.734001 Ha
(-4,455.43 eV, -102,744.6 kcal/mol)
Enthalpy:
-163.734001 Ha
(-4,455.43 eV, -102,744.6 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: 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) |