Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni4O4
XC: PBE
Energy:
-235.029573 Ha
(-6,395.48 eV, -147,483.3 kcal/mol)
Enthalpy:
-235.000656 Ha
(-6,394.69 eV, -147,465.1 kcal/mol)
ฮ(H โ E):
0.028917 Ha
(0.79 eV, 18.1 kcal/mol)
Entropy: 50.21 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) |