Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4O7
XC: PBE
Energy:
-223.677621 Ha
(-6,086.58 eV, -140,359.8 kcal/mol)
Enthalpy:
-223.638669 Ha
(-6,085.52 eV, -140,335.4 kcal/mol)
ฮ(H โ E):
0.038952 Ha
(1.06 eV, 24.4 kcal/mol)
Entropy: 64.25 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) |