Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ba2Co2O6
XC: PBE
Energy:
-201.473438 Ha
(-5,482.37 eV, -126,426.5 kcal/mol)
Enthalpy:
-201.437044 Ha
(-5,481.38 eV, -126,403.7 kcal/mol)
ฮ(H โ E):
0.036394 Ha
(0.99 eV, 22.8 kcal/mol)
Entropy: 52.31 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) |