Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe16S16
XC: PBE
Energy:
-612.995401 Ha
(-16,680.45 eV, -384,660.4 kcal/mol)
Enthalpy:
-612.889991 Ha
(-16,677.59 eV, -384,594.3 kcal/mol)
ฮ(H โ E):
0.105410 Ha
(2.87 eV, 66.1 kcal/mol)
Entropy: 185.57 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) |