OSC open discovery: Ag2S2, Fe2I2S2, I2Ru2, Co2Te2, OsBr2, FeCl2 — candidates under corrected filling (#15)

submissions/1Dmeds_OSC-00416.json

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+{
+ "author": "1Dmeds",
+ "material_id": "2AgS-3",
+ "osc_id": "OSC-00416",
+ "formula": "Ag2S2",
+ "method_name": "QE PBE SCF (6x6x1 k, pslibrary PAW) + OSC downfold.py, filling delta=|1-2f| (see #15)",
+ "provisional_score": 25.9,
+ "nef": 1.475,
+ "band_filling_per_spin": 0.375,
+ "delta_corrected": 0.25,
+ "score_current_pipeline": 20.0,
+ "track": "open",
+ "note": "New material outside the active set. Scored under the corrected filling convention discussed in #15 (per-spin band filling f, delta=|1-2f|); score_current_pipeline is the value under the present downfold.py. Band choice: the E_F-crossing band closest to half filling. Non-magnetic C2DB metal. N(E_F) from our SCF runs ~3% above organizer values on 48 anchors."
+}

submissions/1Dmeds_OSC-00524.json

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+{
+ "author": "1Dmeds",
+ "material_id": "2CoTe-1",
+ "osc_id": "OSC-00524",
+ "formula": "Co2Te2",
+ "method_name": "QE PBE SCF (6x6x1 k, pslibrary PAW) + OSC downfold.py, filling delta=|1-2f| (see #15)",
+ "provisional_score": 23.1,
+ "nef": 1.314,
+ "band_filling_per_spin": 0.631,
+ "delta_corrected": 0.262,
+ "score_current_pipeline": 5.0,
+ "track": "open",
+ "note": "New material outside the active set. Scored under the corrected filling convention discussed in #15 (per-spin band filling f, delta=|1-2f|); score_current_pipeline is the value under the present downfold.py. Non-magnetic C2DB metal. N(E_F) from our SCF runs ~3% above organizer values on 48 anchors."
+}

submissions/1Dmeds_OSC-00600.json

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+{
+ "author": "1Dmeds",
+ "material_id": "2FeIS-1",
+ "osc_id": "OSC-00600",
+ "formula": "Fe2I2S2",
+ "method_name": "QE PBE SCF (6x6x1 k, pslibrary PAW) + OSC downfold.py, filling delta=|1-2f| (see #15)",
+ "provisional_score": 24.2,
+ "nef": 1.448,
+ "band_filling_per_spin": 0.587,
+ "delta_corrected": 0.174,
+ "score_current_pipeline": 0,
+ "track": "open",
+ "note": "New material outside the active set. Scored under the corrected filling convention discussed in #15 (per-spin band filling f, delta=|1-2f|); score_current_pipeline is the value under the present downfold.py. Non-magnetic C2DB metal. N(E_F) from our SCF runs ~3% above organizer values on 48 anchors."
+}

submissions/1Dmeds_OSC-01953.json

@@ -0,0 +1,14 @@
+{
+ "author": "1Dmeds",
+ "material_id": "1FeCl2-2",
+ "osc_id": "OSC-01953",
+ "formula": "Cl2Fe",
+ "method_name": "QE PBE SCF (6x6x1 k, pslibrary PAW) + OSC downfold.py, filling delta=|1-2f| (see #15)",
+ "provisional_score": 39.1,
+ "nef": 2.226,
+ "band_filling_per_spin": 0.633,
+ "delta_corrected": 0.266,
+ "score_current_pipeline": 8.5,
+ "track": "open",
+ "note": "New material outside the active set. Scored under the corrected filling convention discussed in #15 (per-spin band filling f, delta=|1-2f|); score_current_pipeline is the value under the present downfold.py. Caveat: C2DB lists this material as magnetic; our SCF is non-spin-polarized, so N(E_F) may be overestimated (same eligibility question as #12). N(E_F) from our SCF runs ~3% above organizer values on 48 anchors."
+}

submissions/1Dmeds_OSC-02088.json

@@ -0,0 +1,14 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2IRu-1",
+ "osc_id": "OSC-02088",
+ "formula": "I2Ru2",
+ "method_name": "QE PBE SCF (6x6x1 k, pslibrary PAW) + OSC downfold.py, filling delta=|1-2f| (see #15)",
+ "provisional_score": 24.1,
+ "nef": 1.371,
+ "band_filling_per_spin": 0.642,
+ "delta_corrected": 0.284,
+ "score_current_pipeline": 5.2,
+ "track": "open",
+ "note": "New material outside the active set. Scored under the corrected filling convention discussed in #15 (per-spin band filling f, delta=|1-2f|); score_current_pipeline is the value under the present downfold.py. Non-magnetic C2DB metal. N(E_F) from our SCF runs ~3% above organizer values on 48 anchors."
+}

submissions/1Dmeds_OSC-02308.json

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+{
+ "author": "1Dmeds",
+ "material_id": "1OsBr2-3",
+ "osc_id": "OSC-02308",
+ "formula": "Br2Os",
+ "method_name": "QE PBE SCF (6x6x1 k, pslibrary PAW) + OSC downfold.py, filling delta=|1-2f| (see #15)",
+ "provisional_score": 39.4,
+ "nef": 2.355,
+ "band_filling_per_spin": 0.585,
+ "delta_corrected": 0.17,
+ "score_current_pipeline": 0,
+ "track": "open",
+ "note": "New material outside the active set. Scored under the corrected filling convention discussed in #15 (per-spin band filling f, delta=|1-2f|); score_current_pipeline is the value under the present downfold.py. Caveat: C2DB lists this material as magnetic; our SCF is non-spin-polarized, so N(E_F) may be overestimated (same eligibility question as #12). N(E_F) from our SCF runs ~3% above organizer values on 48 anchors."
+}