Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4Ni4O20P4
XC: PBE
Energy:
-629.936216 Ha
(-17,141.44 eV, -395,290.9 kcal/mol)
Enthalpy:
-629.805352 Ha
(-17,137.88 eV, -395,208.8 kcal/mol)
ฮ(H โ E):
0.130864 Ha
(3.56 eV, 82.1 kcal/mol)
Entropy: 130.13 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) |