Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni2O2
XC: PBE
Energy:
-117.414885 Ha
(-3,195.02 eV, -73,679.0 kcal/mol)
Enthalpy:
-117.401113 Ha
(-3,194.65 eV, -73,670.3 kcal/mol)
ฮ(H โ E):
0.013772 Ha
(0.37 eV, 8.6 kcal/mol)
Entropy: 38.04 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) |