Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr5O8
XC: PBE
Energy:
-188.797913 Ha
(-5,137.45 eV, -118,472.5 kcal/mol)
Enthalpy:
-188.751067 Ha
(-5,136.18 eV, -118,443.1 kcal/mol)
ฮ(H โ E):
0.046846 Ha
(1.27 eV, 29.4 kcal/mol)
Entropy: 73.02 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) |