Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni3O3
XC: PBE
Energy:
-176.244259 Ha
(-4,795.85 eV, -110,594.9 kcal/mol)
Enthalpy:
-176.221772 Ha
(-4,795.24 eV, -110,580.8 kcal/mol)
ฮ(H โ E):
0.022487 Ha
(0.61 eV, 14.1 kcal/mol)
Entropy: 41.60 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) |