Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni4O6
XC: PBE
Energy:
-266.890671 Ha
(-7,262.47 eV, -167,476.4 kcal/mol)
Enthalpy:
-266.852557 Ha
(-7,261.43 eV, -167,452.5 kcal/mol)
ฮ(H โ E):
0.038114 Ha
(1.04 eV, 23.9 kcal/mol)
Entropy: 63.73 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) |