Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe10O17Zn2
XC: PBE
Energy:
-689.855801 Ha
(-18,771.93 eV, -432,891.1 kcal/mol)
Enthalpy:
-689.745169 Ha
(-18,768.92 eV, -432,821.6 kcal/mol)
ฮ(H โ E):
0.110632 Ha
(3.01 eV, 69.4 kcal/mol)
Entropy: 114.40 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) |