| Name: OMat | |
| Corrections: | |
| # Energy corrections in eV/atom | |
| GGAUMixingCorrections: | |
| # Composition-based corrections applied to transition metal oxides | |
| # and fluorides to make GGA and GGA+U energies compatible | |
| # when compat_type = "Advanced" (default) | |
| O: | |
| V: 1.0 | |
| Cr: -1.933 | |
| Mn: -1.734 | |
| Fe: -2.924 | |
| Co: -2.207 | |
| Ni: -2.72 | |
| W: 1.0 | |
| Mo: -3.019 | |
| F: | |
| V: 1.0 | |
| Cr: -1.933 | |
| Mn: -1.734 | |
| Fe: -2.924 | |
| Co: -2.207 | |
| Ni: -2.72 | |
| W: 1.0 | |
| Mo: -3.019 | |
| CompositionCorrections: | |
| # Composition-based corrections applied to any compound containing | |
| # these species as anions | |
| oxide: -0.638 | |
| peroxide: -0.442 | |
| superoxide: -0.152 | |
| S: -0.501 | |
| F: -0.489 | |
| Cl: -0.436 | |
| Br: -0.368 | |
| I: -0.119 | |
| N: -0.248 | |
| Se: -0.474 | |
| Si: -0.39 | |
| Sb: -0.194 | |
| Te: -0.393 | |
| H: -0.11 | |
| ozonide: 0 | |
| Uncertainties: | |
| # Uncertainties corresponding to each energy correction (eV/atom) | |
| GGAUMixingCorrections: | |
| O: | |
| V: .inf | |
| Cr: .inf | |
| Mn: .inf | |
| Fe: .inf | |
| Co: .inf | |
| Ni: .inf | |
| W: .inf | |
| Mo: .inf | |
| F: | |
| V: .inf | |
| Cr: .inf | |
| Mn: .inf | |
| Fe: .inf | |
| Co: .inf | |
| Ni: .inf | |
| W: .inf | |
| Mo: .inf | |
| CompositionCorrections: | |
| oxide: .inf | |
| peroxide: .inf | |
| superoxide: .inf | |
| S: .inf | |
| F: .inf | |
| Cl: .inf | |
| Br: .inf | |
| I: .inf | |
| N: .inf | |
| Se: .inf | |
| Si: .inf | |
| Sb: .inf | |
| Te: .inf | |
| H: .inf | |
| ozonide: 0 | |