Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni3O5
XC: PBE
Energy:
-208.119071 Ha
(-5,663.21 eV, -130,596.7 kcal/mol)
Enthalpy:
-208.089531 Ha
(-5,662.40 eV, -130,578.2 kcal/mol)
ฮ(H โ E):
0.029540 Ha
(0.80 eV, 18.5 kcal/mol)
Entropy: 50.28 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) |