Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe10O18S2
XC: PBE
Energy:
-588.345049 Ha
(-16,009.68 eV, -369,192.1 kcal/mol)
Enthalpy:
-588.229470 Ha
(-16,006.54 eV, -369,119.6 kcal/mol)
ฮ(H โ E):
0.115579 Ha
(3.15 eV, 72.5 kcal/mol)
Entropy: 123.79 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-pspw:energy
Unit Cell
Pseudopotentials
Spin:
โ up
โ down
Atomic Spins:
Spin Data
| Atom |
Type |
Wannier |
DLY |
Bader |
ฮ(DโW) |
ฮ(BโW) |