Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ba4Fe2H2O18V4
XC: PBE
Energy:
-445.432929 Ha
(-12,120.85 eV, -279,513.4 kcal/mol)
Enthalpy:
-445.302366 Ha
(-12,117.29 eV, -279,431.5 kcal/mol)
ฮ(H โ E):
0.130563 Ha
(3.55 eV, 81.9 kcal/mol)
Entropy: 140.55 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) |