Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni4O5
XC: PBE
Energy:
-250.923196 Ha
(-6,827.97 eV, -157,456.7 kcal/mol)
Enthalpy:
-250.892093 Ha
(-6,827.12 eV, -157,437.2 kcal/mol)
ฮ(H โ E):
0.031103 Ha
(0.85 eV, 19.5 kcal/mol)
Entropy: 57.92 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) |