Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni6O5
XC: PBE
Energy:
-336.693662 Ha
(-9,161.90 eV, -211,278.5 kcal/mol)
Enthalpy:
-336.652832 Ha
(-9,160.79 eV, -211,252.8 kcal/mol)
ฮ(H โ E):
0.040830 Ha
(1.11 eV, 25.6 kcal/mol)
Entropy: 68.02 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) |