Two-f.u. spinel cation orderings (gamma = fraction of the divalent A cation on octahedral sites: 0 normal, 1 inverse) on one frozen ZnFe2O4 oxygen sublattice, scored as statics by CHGNet 0.4.2 and MACE-MP-0 small, against crystal-field estimates and GGA+U. Energies in meV per A-cation for dE = e(gamma=1) - e(gamma=0); negative means the inverse arrangement is favored. x_exp is the reported room-temperature inversion parameter.
| Column | Range | Mean | Filled |
|---|---|---|---|
| a_cation | 6 distinct | — | 100% |
| formula | 6 distinct | — | 100% |
| d_count | 6 distinct | — | 100% |
| cfse_oct_pref_meV | 0–844 | 255.5 | 100% |
| chgnet_dE_meV_per_Acation | 71.7–977.8 | 401.8 | 100% |
| mace_dE_meV_per_Acation | -170.5–1,010 | 514.5 | 100% |
| ggaU_dE_meV_per_Acation | -890–-185 | -537.5 | 33% |
| x_exp | 0–0.98 | 0.4683 | 100% |
| note | 6 distinct | — | 100% |