Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe6O11
XC: PBE
Energy:
-343.540350 Ha
(-9,348.21 eV, -215,574.8 kcal/mol)
Enthalpy:
-343.478588 Ha
(-9,346.53 eV, -215,536.1 kcal/mol)
ฮ(H โ E):
0.061762 Ha
(1.68 eV, 38.8 kcal/mol)
Entropy: 98.17 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) |