Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni6O8
XC: PBE
Energy:
-384.479564 Ha
(-10,462.22 eV, -241,264.6 kcal/mol)
Enthalpy:
-384.428520 Ha
(-10,460.83 eV, -241,232.5 kcal/mol)
ฮ(H โ E):
0.051044 Ha
(1.39 eV, 32.0 kcal/mol)
Entropy: 77.32 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) |