Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr16Ni8O32
XC: PBE
Energy:
-1050.385592 Ha
(-28,582.45 eV, -659,126.9 kcal/mol)
Enthalpy:
-1050.174061 Ha
(-28,576.69 eV, -658,994.2 kcal/mol)
ฮ(H โ E):
0.211531 Ha
(5.76 eV, 132.7 kcal/mol)
Entropy: 204.43 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) |