Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4O4Se2
XC: PBE
Energy:
-198.349798 Ha
(-5,397.37 eV, -124,466.4 kcal/mol)
Enthalpy:
-198.316831 Ha
(-5,396.48 eV, -124,445.7 kcal/mol)
ฮ(H โ E):
0.032967 Ha
(0.90 eV, 20.7 kcal/mol)
Entropy: 73.50 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) |