Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe3H5O6Si1
XC: PBE
Energy:
-186.805085 Ha
(-5,083.23 eV, -117,222.0 kcal/mol)
Enthalpy:
-186.714492 Ha
(-5,080.76 eV, -117,165.1 kcal/mol)
ฮ(H โ E):
0.090593 Ha
(2.47 eV, 56.8 kcal/mol)
Entropy: 80.74 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) |