Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni3O4
XC: PBE
Energy:
-192.163214 Ha
(-5,229.03 eV, -120,584.2 kcal/mol)
Enthalpy:
-192.138945 Ha
(-5,228.37 eV, -120,569.0 kcal/mol)
ฮ(H โ E):
0.024269 Ha
(0.66 eV, 15.2 kcal/mol)
Entropy: 49.17 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 7
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) |