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open-science
superconductivity
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2d-materials
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OSC open discovery: CrI2 (1CrI2-2) new material outside active set — magnetic, eligibility question
#12
by 1Dmeds - opened
submissions/1Dmeds_OSC-02394.json
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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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}
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