From c038804d003eb4a1d2e5a313c789eeebd828cb13 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Fri, 30 Apr 2021 09:23:29 -0700 Subject: [PATCH] update correction values --- pymatgen/entries/MP2020Compatibility.yaml | 36 +++++++++---------- pymatgen/entries/calc_compounds.json.gz | Bin 16510 -> 16284 bytes pymatgen/entries/exp_compounds.json.gz | Bin 34835 -> 34835 bytes pymatgen/entries/tests/test_compatibility.py | 18 +++++----- 4 files changed, 27 insertions(+), 27 deletions(-) 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 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