Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr6O8
XC: PBE
Energy:
-201.075973 Ha
(-5,471.56 eV, -126,177.1 kcal/mol)
Enthalpy:
-201.026697 Ha
(-5,470.22 eV, -126,146.2 kcal/mol)
ฮ(H โ E):
0.049276 Ha
(1.34 eV, 30.9 kcal/mol)
Entropy: 75.44 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) |