Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ni4O7
XC: PBE
Energy:
-282.745521 Ha
(-7,693.90 eV, -177,425.5 kcal/mol)
Enthalpy:
-282.705357 Ha
(-7,692.80 eV, -177,400.3 kcal/mol)
ฮ(H โ E):
0.040164 Ha
(1.09 eV, 25.2 kcal/mol)
Entropy: 65.69 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) |