Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni6O6
XC: PBE
Energy:
-352.574786 Ha
(-9,594.05 eV, -221,244.0 kcal/mol)
Enthalpy:
-352.529822 Ha
(-9,592.83 eV, -221,215.8 kcal/mol)
ฮ(H โ E):
0.044964 Ha
(1.22 eV, 28.2 kcal/mol)
Entropy: 81.61 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) |