Add corrected OMat24Compatibility and elemental reference compounds (#8)
Browse files- Add corrected OMat24Compatibility and elemental reference compounds (fe519fe6aa66fbf080a84567bf89e9654c08a048)
references/OMat24Compatibility.yaml
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+
Name: OMat24-
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Corrections:
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# Energy corrections in eV/atom
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GGAUMixingCorrections:
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# Composition-based corrections applied to transition metal oxides
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# and fluorides to make GGA and GGA+U energies compatible
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# when compat_type = "Advanced" (default)
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O:
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V: -1.813
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Cr: -2.037
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Mn: -1.701
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Fe: -2.428
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Co: -2.151
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Ni: -2.58
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W: -4.445
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Mo: -2.972
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F:
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V: -1.813
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Cr: -2.037
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Mn: -1.701
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Fe: -2.428
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Co: -2.151
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Ni: -2.58
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W: -4.445
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Mo: -2.972
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CompositionCorrections:
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# Composition-based corrections applied to any compound containing
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# these species as anions
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oxide: -0.657
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peroxide: -0.433
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superoxide: -0.152
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S: -0.487
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F: -0.436
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Cl: -0.6
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Br: -0.317
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I: -0.194
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N: -0.303
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Se: -0.474
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Si: 0.028
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Sb: -0.194
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Te: -0.418
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H: -0.173
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ozonide: 0
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Uncertainties:
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# Uncertainties corresponding to each energy correction (eV/atom)
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GGAUMixingCorrections:
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O:
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V: 0.0064
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Cr: 0.0108
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Mn: 0.0053
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Fe: 0.0101
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Co: 0.006
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Ni: 0.0107
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W: 0.0253
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Mo: 0.0089
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F:
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V: 0.0064
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Cr: 0.0108
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Mn: 0.0053
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Fe: 0.0101
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Co: 0.006
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Ni: 0.0107
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W: 0.0253
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Mo: 0.0089
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CompositionCorrections:
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oxide: 0.002
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peroxide: 0.0172
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superoxide: 0.0075
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S: 0.0093
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F: 0.0026
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Cl: 0.0018
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Br: 0.0026
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I: 0.0055
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N: 0.0093
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Se: 0.0341
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Si: 0.0165
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Sb: 0.0089
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Te: 0.0262
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H: 0.0013
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ozonide: 0
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references/omat-elemental-reference-compounds.json.gz
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version https://git-lfs.github.com/spec/v1
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oid sha256:7e45419464544f0af886dcfbb411e5ee4c98b6996c78ec2747571e351b15ff3e
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size 15388
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