Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: F3Fe31O45
XC: PBE
Energy:
-1660.931280 Ha
(-45,196.24 eV, -1,042,250.1 kcal/mol)
Enthalpy:
-1660.644092 Ha
(-45,188.43 eV, -1,042,069.9 kcal/mol)
ฮ(H โ E):
0.287188 Ha
(7.81 eV, 180.2 kcal/mol)
Entropy: 332.57 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 6
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) |