Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr1Fe2O4Zn1
XC: PBE
Energy:
-200.887595 Ha
(-5,466.43 eV, -126,058.9 kcal/mol)
Enthalpy:
-200.861065 Ha
(-5,465.71 eV, -126,042.2 kcal/mol)
ฮ(H โ E):
0.026530 Ha
(0.72 eV, 16.6 kcal/mol)
Entropy: 56.59 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 3
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) |