Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe30H4O48Zn1
XC: PBE
Energy:
-1679.194394 Ha
(-45,693.21 eV, -1,053,710.4 kcal/mol)
Enthalpy:
-1678.869879 Ha
(-45,684.38 eV, -1,053,506.8 kcal/mol)
ฮ(H โ E):
0.324515 Ha
(8.83 eV, 203.6 kcal/mol)
Entropy: 353.70 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) |