OSC open discovery: CrI2 (1CrI2-2) new material outside active set — magnetic, eligibility question

#12
by 1Dmeds - opened
Files changed (1) hide show
  1. submissions/1Dmeds_OSC-02394.json +15 -0
submissions/1Dmeds_OSC-02394.json ADDED
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+ {
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+ "author": "1Dmeds",
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+ "material_id": "1CrI2-2",
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+ "osc_id": "OSC-02394",
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+ "formula": "CrI2",
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+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
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+ "provisional_score": 46.56,
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+ "nef": 3.2251,
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+ "n_band": 0.7824,
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+ "solver_delta": 0.2222,
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+ "A_dwave": 0.04812,
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+ "t_ev": 0.03838,
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+ "track": "open",
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+ "note": "New material outside the active set. Caveat stated up front: C2DB lists this material as magnetic, and every item in the current active set is non-magnetic. Our SCF is non-spin-polarized (same footing as the public pipeline), so N(E_F) may be overestimated relative to a spin-polarized ground state. We submit it to ask whether magnetic C2DB entries are eligible for Discovery; if they are not, please disregard."
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+ }