Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr5O4
XC: PBE
Energy:
-124.807953 Ha
(-3,396.20 eV, -78,318.2 kcal/mol)
Enthalpy:
-124.779122 Ha
(-3,395.41 eV, -78,300.1 kcal/mol)
ฮ(H โ E):
0.028831 Ha
(0.78 eV, 18.1 kcal/mol)
Entropy: 68.56 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) |