Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr2O3
XC: PBE
Energy:
-72.211718 Ha
(-1,964.98 eV, -45,313.5 kcal/mol)
Enthalpy:
-72.195314 Ha
(-1,964.53 eV, -45,303.2 kcal/mol)
ฮ(H โ E):
0.016404 Ha
(0.45 eV, 10.3 kcal/mol)
Entropy: 51.45 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) |