Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cu1Fe30O46
XC: PBE
Energy:
-1630.609965 Ha
(-44,371.16 eV, -1,023,223.2 kcal/mol)
Enthalpy:
-1630.334851 Ha
(-44,363.67 eV, -1,023,050.6 kcal/mol)
ฮ(H โ E):
0.275114 Ha
(7.49 eV, 172.6 kcal/mol)
Entropy: 338.44 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 2
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) |