Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe23H24Nd1O48
XC: PBE
Energy:
-1497.700636 Ha
(-40,754.51 eV, -939,821.3 kcal/mol)
Enthalpy:
-1497.167357 Ha
(-40,740.00 eV, -939,486.7 kcal/mol)
ฮ(H โ E):
0.533279 Ha
(14.51 eV, 334.6 kcal/mol)
Entropy: 300.64 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) |