Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni7O6
XC: PBE
Energy:
-395.366138 Ha
(-10,758.46 eV, -248,096.0 kcal/mol)
Enthalpy:
-395.319608 Ha
(-10,757.19 eV, -248,066.8 kcal/mol)
ฮ(H โ E):
0.046530 Ha
(1.27 eV, 29.2 kcal/mol)
Entropy: 84.13 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) |