Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe30O47Zn2
XC: PBE
Energy:
-1730.010900 Ha
(-47,075.99 eV, -1,085,598.2 kcal/mol)
Enthalpy:
-1729.717266 Ha
(-47,068.00 eV, -1,085,414.0 kcal/mol)
ฮ(H โ E):
0.293634 Ha
(7.99 eV, 184.3 kcal/mol)
Entropy: 313.12 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) |