Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr4O3
XC: PBE
Energy:
-96.641503 Ha
(-2,629.75 eV, -60,643.5 kcal/mol)
Enthalpy:
-96.619518 Ha
(-2,629.15 eV, -60,629.7 kcal/mol)
ฮ(H โ E):
0.021985 Ha
(0.60 eV, 13.8 kcal/mol)
Entropy: 58.02 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) |