Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr2O4
XC: PBE
Energy:
-88.221408 Ha
(-2,400.63 eV, -55,359.8 kcal/mol)
Enthalpy:
-88.199881 Ha
(-2,400.04 eV, -55,346.3 kcal/mol)
ฮ(H โ E):
0.021527 Ha
(0.59 eV, 13.5 kcal/mol)
Entropy: 41.45 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) |