OSC open discovery: Te4V2, I2Mn2S2, BrIV, CrMnTe2, IMnTe, Br2Cr2Te2, Cl2Cr2Te2, Cl2Mn2Te2, Br2Mn2Se2, Br2Mn2Te2 — magnetic candidates, scored under current and corrected filling

submissions/1Dmeds_OSC-00468.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2BrCrTe-1",
+ "osc_id": "OSC-00468",
+ "formula": "Br2Cr2Te2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 41.9,
+ "nef": 2.902,
+ "score_current_pipeline": 11.0,
+ "score_corrected_same_band": 41.9,
+ "score_corrected_half_filled_band": 41.9,
+ "band_filling_per_spin_fullest": 0.602,
+ "band_filling_per_spin_nearest_half": 0.602,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-00494.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2ClCrTe-1",
+ "osc_id": "OSC-00494",
+ "formula": "Cl2Cr2Te2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 46.4,
+ "nef": 2.643,
+ "score_current_pipeline": 10.1,
+ "score_corrected_same_band": 46.4,
+ "score_corrected_half_filled_band": 46.4,
+ "band_filling_per_spin_fullest": 0.619,
+ "band_filling_per_spin_nearest_half": 0.619,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-00647.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2IMnS-1",
+ "osc_id": "OSC-00647",
+ "formula": "I2Mn2S2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 44.8,
+ "nef": 3.101,
+ "score_current_pipeline": 44.8,
+ "score_corrected_same_band": 2.4,
+ "score_corrected_half_filled_band": 40.0,
+ "band_filling_per_spin_fullest": 0.812,
+ "band_filling_per_spin_nearest_half": 0.65,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-01133.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2BrMnSe-1",
+ "osc_id": "OSC-01133",
+ "formula": "Br2Mn2Se2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 41.1,
+ "nef": 3.186,
+ "score_current_pipeline": 41.1,
+ "score_corrected_same_band": 12.1,
+ "score_corrected_half_filled_band": 12.1,
+ "band_filling_per_spin_fullest": 0.677,
+ "band_filling_per_spin_nearest_half": 0.677,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-01134.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2BrMnTe-1",
+ "osc_id": "OSC-01134",
+ "formula": "Br2Mn2Te2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 40.4,
+ "nef": 3.133,
+ "score_current_pipeline": 40.4,
+ "score_corrected_same_band": 11.9,
+ "score_corrected_half_filled_band": 11.9,
+ "band_filling_per_spin_fullest": 0.681,
+ "band_filling_per_spin_nearest_half": 0.681,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-01155.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2ClMnTe-1",
+ "osc_id": "OSC-01155",
+ "formula": "Cl2Mn2Te2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 50.7,
+ "nef": 2.891,
+ "score_current_pipeline": 50.7,
+ "score_corrected_same_band": 0,
+ "score_corrected_half_filled_band": 0,
+ "band_filling_per_spin_fullest": 0.729,
+ "band_filling_per_spin_nearest_half": 0.729,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-01201.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "1CrMnTe2-1",
+ "osc_id": "OSC-01201",
+ "formula": "CrMnTe2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 46.3,
+ "nef": 2.768,
+ "score_current_pipeline": 2.2,
+ "score_corrected_same_band": 46.3,
+ "score_corrected_half_filled_band": 46.3,
+ "band_filling_per_spin_fullest": 0.421,
+ "band_filling_per_spin_nearest_half": 0.421,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-01263.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "1IMnTe-1",
+ "osc_id": "OSC-01263",
+ "formula": "IMnTe",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 50.9,
+ "nef": 2.903,
+ "score_current_pipeline": 50.9,
+ "score_corrected_same_band": 0,
+ "score_corrected_half_filled_band": 0,
+ "band_filling_per_spin_fullest": 0.75,
+ "band_filling_per_spin_nearest_half": 0.75,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-01343.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "2VTe2-3",
+ "osc_id": "OSC-01343",
+ "formula": "Te4V2",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 49.2,
+ "nef": 2.807,
+ "score_current_pipeline": 10.7,
+ "score_corrected_same_band": 49.2,
+ "score_corrected_half_filled_band": 49.2,
+ "band_filling_per_spin_fullest": 0.633,
+ "band_filling_per_spin_nearest_half": 0.633,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}

submissions/1Dmeds_OSC-02318.json

@@ -0,0 +1,16 @@
+{
+ "author": "1Dmeds",
+ "material_id": "1BrIV-2",
+ "osc_id": "OSC-02318",
+ "formula": "BrIV",
+ "method_name": "QE PBE SCF, non-spin-polarized (6x6x1 k, pslibrary PAW) + OSC downfold.py",
+ "provisional_score": 48.8,
+ "nef": 2.92,
+ "score_current_pipeline": 0,
+ "score_corrected_same_band": 48.8,
+ "score_corrected_half_filled_band": 48.8,
+ "band_filling_per_spin_fullest": 0.437,
+ "band_filling_per_spin_nearest_half": 0.437,
+ "track": "open",
+ "note": "New material outside the active set. Three values are given: the present downfold.py, and the corrected filling convention of #15 (delta=|1-2f|) with either the same band or the E_F-crossing band nearest half filling (#18). N(E_F) is already divided by 1.034 (our SCF runs ~3% above organizer values on 48 anchors). Caveat: C2DB lists this material as magnetic and our SCF is non-spin-polarized, so N(E_F) may be overestimated; same eligibility question as #12."
+}