Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr6O9
XC: PBE
Energy:
-216.992442 Ha
(-5,904.67 eV, -136,164.8 kcal/mol)
Enthalpy:
-216.938653 Ha
(-5,903.20 eV, -136,131.1 kcal/mol)
ฮ(H โ E):
0.053789 Ha
(1.46 eV, 33.8 kcal/mol)
Entropy: 81.87 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) |