Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni2O3
XC: PBE
Energy:
-133.392154 Ha
(-3,629.79 eV, -83,704.8 kcal/mol)
Enthalpy:
-133.374252 Ha
(-3,629.30 eV, -83,693.6 kcal/mol)
ฮ(H โ E):
0.017902 Ha
(0.49 eV, 11.2 kcal/mol)
Entropy: 37.56 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 5
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) |