Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr3O4
XC: PBE
Energy:
-100.443844 Ha
(-2,733.22 eV, -63,029.5 kcal/mol)
Enthalpy:
-100.419872 Ha
(-2,732.56 eV, -63,014.4 kcal/mol)
ฮ(H โ E):
0.023972 Ha
(0.65 eV, 15.0 kcal/mol)
Entropy: 53.56 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) |