Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe24O32
XC: PBE
Energy:
-1184.204363 Ha
(-32,223.84 eV, -743,099.5 kcal/mol)
Enthalpy:
-1183.996658 Ha
(-32,218.19 eV, -742,969.1 kcal/mol)
ฮ(H โ E):
0.207705 Ha
(5.65 eV, 130.3 kcal/mol)
Entropy: 238.53 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) |