Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Ca8Fe8O20
XC: PBE
Energy:
-552.641358 Ha
(-15,038.14 eV, -346,787.7 kcal/mol)
Enthalpy:
-552.506733 Ha
(-15,034.47 eV, -346,703.2 kcal/mol)
ฮ(H โ E):
0.134625 Ha
(3.66 eV, 84.5 kcal/mol)
Entropy: 152.88 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) |