diff --git a/pymatgen/entries/MP2020Compatibility.yaml b/pymatgen/entries/MP2020Compatibility.yaml index 00253d73d59..8c17de15832 100644 --- a/pymatgen/entries/MP2020Compatibility.yaml +++ b/pymatgen/entries/MP2020Compatibility.yaml @@ -12,7 +12,7 @@ Corrections: Fe: -2.256 Co: -1.638 Ni: -2.541 - W: -4.437 + W: -4.438 Mo: -3.202 F: V: -1.7 @@ -21,24 +21,24 @@ Corrections: Fe: -2.256 Co: -1.638 Ni: -2.541 - W: -4.437 + W: -4.438 Mo: -3.202 CompositionCorrections: # Composition-based corrections applied to any compound containing # these species as anions - oxide: -0.688 - peroxide: -0.466 + oxide: -0.687 + peroxide: -0.465 superoxide: -0.161 - S: -0.504 + S: -0.503 F: -0.462 Cl: -0.614 - Br: -0.535 + Br: -0.534 I: -0.379 - N: -0.359 + N: -0.361 Se: -0.472 - Si: 0.072 + Si: 0.071 Sb: -0.192 - Te: -0.42 + Te: -0.422 H: -0.179 ozonide: 0 Uncertainties: @@ -51,8 +51,8 @@ Uncertainties: Fe: 0.0101 Co: 0.006 Ni: 0.0107 - W: 0.0254 - Mo: 0.009 + W: 0.0253 + Mo: 0.0089 F: V: 0.0064 Cr: 0.0108 @@ -60,21 +60,21 @@ Uncertainties: Fe: 0.0101 Co: 0.006 Ni: 0.0107 - W: 0.0254 - Mo: 0.009 + W: 0.0253 + Mo: 0.0089 CompositionCorrections: oxide: 0.002 - peroxide: 0.0174 + peroxide: 0.0172 superoxide: 0.0075 - S: 0.0094 - F: 0.0027 + S: 0.0093 + F: 0.0026 Cl: 0.0018 Br: 0.0026 I: 0.0055 - N: 0.0094 + N: 0.0093 Se: 0.0341 Si: 0.0165 Sb: 0.0089 - Te: 0.0264 + Te: 0.0262 H: 0.0013 ozonide: 0 diff --git a/pymatgen/entries/calc_compounds.json.gz b/pymatgen/entries/calc_compounds.json.gz index 28b513d4c73..c513dfc89f9 100644 Binary files a/pymatgen/entries/calc_compounds.json.gz and b/pymatgen/entries/calc_compounds.json.gz differ diff --git a/pymatgen/entries/exp_compounds.json.gz b/pymatgen/entries/exp_compounds.json.gz index 52719c6664b..39e66e0a33c 100644 Binary files a/pymatgen/entries/exp_compounds.json.gz and b/pymatgen/entries/exp_compounds.json.gz differ diff --git a/pymatgen/entries/tests/test_compatibility.py b/pymatgen/entries/tests/test_compatibility.py index 4f4e23b4f88..cbfca6b283a 100644 --- a/pymatgen/entries/tests/test_compatibility.py +++ b/pymatgen/entries/tests/test_compatibility.py @@ -683,7 +683,7 @@ def test_process_entry(self): def test_correction_values(self): # test_corrections - self.assertAlmostEqual(self.compat.process_entry(self.entry1).correction, -2.256 * 2 - 0.688 * 3) + self.assertAlmostEqual(self.compat.process_entry(self.entry1).correction, -2.256 * 2 - 0.687 * 3) entry = ComputedEntry( "FeF3", @@ -710,7 +710,7 @@ def test_correction_values(self): # Check actual correction self.assertAlmostEqual(self.compat.process_entry(entry).correction, -0.462 * 3 + -2.256) - self.assertAlmostEqual(self.compat.process_entry(self.entry_sulfide).correction, -0.504) + self.assertAlmostEqual(self.compat.process_entry(self.entry_sulfide).correction, -0.503) def test_oxdiation_by_electronegativity(self): # make sure anion corrections are only applied when the element has @@ -768,10 +768,10 @@ def test_oxdiation_by_electronegativity(self): ) # CaSi; only correction should be Si - self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.072 * 2) + self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.071 * 2) # SiO2; only corrections should be oxide - self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.688 * 4) + self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.687 * 4) def test_oxdiation(self): # make sure anion corrections are only applied when the element has @@ -835,10 +835,10 @@ def test_oxdiation(self): ) # CaSi; only correction should be Si - self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.072 * 2) + self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.071 * 2) # SiO2; only corrections should be oxide - self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.688 * 4) + self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.687 * 4) def test_U_values(self): # Wrong U value @@ -1045,7 +1045,7 @@ def test_energy_adjustments(self): self.assertAlmostEqual(ea.value, -1.638 * 2) self.assertAlmostEqual(ea.uncertainty, 0.006 * 2) elif ea.name == "MP2020 anion correction (oxide)": - self.assertAlmostEqual(ea.value, -0.688 * 8) + self.assertAlmostEqual(ea.value, -0.687 * 8) self.assertAlmostEqual(ea.uncertainty, 0.002 * 8) entry.parameters["is_hubbard"] = False @@ -2237,12 +2237,12 @@ def test_errors(self): ) entry_sulfide_corrected = self.compat.process_entry(self.entry_sulfide) - self.assertAlmostEqual(entry_sulfide_corrected.correction_uncertainty, 0.0094) + self.assertAlmostEqual(entry_sulfide_corrected.correction_uncertainty, 0.0093) entry_fluoride_corrected = self.compat.process_entry(self.entry_fluoride) self.assertAlmostEqual( entry_fluoride_corrected.correction_uncertainty, - sqrt((3 * 0.0027) ** 2 + 0.0101 ** 2), + sqrt((3 * 0.0026) ** 2 + 0.0101 ** 2), ) entry_hydride_corrected = self.compat.process_entry(self.entry_hydride)