Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Al4Fe20H24O48
XC: PBE
Energy:
-1351.163084 Ha
(-36,767.02 eV, -847,867.6 kcal/mol)
Enthalpy:
-1350.623237 Ha
(-36,752.33 eV, -847,528.9 kcal/mol)
ฮ(H โ E):
0.539847 Ha
(14.69 eV, 338.8 kcal/mol)
Entropy: 291.78 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) |