Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr4O7
XC: PBE
Energy:
-160.576339 Ha
(-4,369.50 eV, -100,763.2 kcal/mol)
Enthalpy:
-160.536281 Ha
(-4,368.41 eV, -100,738.0 kcal/mol)
ฮ(H โ E):
0.040058 Ha
(1.09 eV, 25.1 kcal/mol)
Entropy: 64.70 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) |