Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cu16Rb4S12
XC: PBE
Energy:
-1060.461203 Ha
(-28,856.62 eV, -665,449.5 kcal/mol)
Enthalpy:
-1060.364410 Ha
(-28,853.99 eV, -665,388.7 kcal/mol)
ฮ(H โ E):
0.096793 Ha
(2.63 eV, 60.7 kcal/mol)
Entropy: 266.35 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) |