Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Al1Fe23H24O48
XC: PBE
Energy:
-1428.549540 Ha
(-38,872.81 eV, -896,428.4 kcal/mol)
Enthalpy:
-1428.018924 Ha
(-38,858.37 eV, -896,095.4 kcal/mol)
ฮ(H โ E):
0.530616 Ha
(14.44 eV, 333.0 kcal/mol)
Entropy: 310.37 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 4
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) |