Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni5O6
XC: PBE
Energy:
-309.704338 Ha
(-8,427.48 eV, -194,342.4 kcal/mol)
Enthalpy:
-309.665493 Ha
(-8,426.43 eV, -194,318.0 kcal/mol)
ฮ(H โ E):
0.038845 Ha
(1.06 eV, 24.4 kcal/mol)
Entropy: 71.23 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) |