Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Al2Fe22H24O48
XC: PBE
Energy:
-1402.764086 Ha
(-38,171.16 eV, -880,247.8 kcal/mol)
Enthalpy:
-1402.224500 Ha
(-38,156.47 eV, -879,909.2 kcal/mol)
ฮ(H โ E):
0.539586 Ha
(14.68 eV, 338.6 kcal/mol)
Entropy: 293.87 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) |