Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr4O5
XC: PBE
Energy:
-128.638069 Ha
(-3,500.42 eV, -80,721.6 kcal/mol)
Enthalpy:
-128.607246 Ha
(-3,499.58 eV, -80,702.3 kcal/mol)
ฮ(H โ E):
0.030823 Ha
(0.84 eV, 19.3 kcal/mol)
Entropy: 63.37 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) |