Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr4O6
XC: PBE
Energy:
-144.624152 Ha
(-3,935.42 eV, -90,753.0 kcal/mol)
Enthalpy:
-144.588534 Ha
(-3,934.45 eV, -90,730.7 kcal/mol)
ฮ(H โ E):
0.035618 Ha
(0.97 eV, 22.4 kcal/mol)
Entropy: 61.23 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) |