oxide_electrocatalyst_test.csv

material_id,formula,oxide_type,n_metal_elements,elements,formation_energy_per_atom_eV,energy_above_hull_eV_per_atom,band_gap_eV,HER_overpotential_V,OER_overpotential_V,seawater_stability,seawater_stability_score,oxygen_fraction,metal_fraction,n_distinct_elements,avg_atomic_num,avg_electronegativity,avg_atomic_radius,avg_group,avg_period,avg_d_electrons,max_electronegativity,min_electronegativity,electronegativity_diff,max_atomic_radius,min_atomic_radius,radius_diff,max_atomic_num,min_atomic_num,max_metal_electronegativity,min_metal_electronegativity,metal_electronegativity_diff,avg_metal_atomic_radius,avg_metal_d_electrons,sum_metal_d_electrons,max_metal_d_electrons,frac_3d_metals,frac_4d_metals,frac_5d_metals,frac_pblock_metals,frac_alkali_metals,frac_alkaline_metals,frac_lanthanide_metals,has_3d_metal,has_4d_metal,has_5d_metal,has_late_transition,has_early_transition,has_pblock_metal,has_alkali,has_alkaline,has_lanthanide,crystal_system,is_cubic,is_tetragonal,is_hexagonal,is_orthorhombic,is_monoclinic,is_rhombohedral,is_triclinic,surface_area_m2_per_g,particle_size_nm,dataset_source,reference_paper,data_url,method,software,is_stable,is_theoretical,recommended_applications,primary_reference,secondary_reference,method_reference
oxide_Fe2O,Fe2O,unary_metal_oxide,1,"Fe, O",-2.98,0.235,0.16,0.121,0.395,good,2,0.3333333333333333,0.6666666666666667,2,20.0,2.3666666666666663,108.33333333333331,10.666666666666666,3.333333333333333,4.0,3.44,1.83,1.61,126,73,53,26,8,1.83,1.83,0.0,126.0,5.999999999999999,6,6,0.6666666666666666,0.0,0.0,0.0,0,0,0.0,True,False,False,False,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,32.1,54.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_Co2O3,Co2O3,unary_metal_oxide,1,"Co, O",-2.97,0.256,0.83,0.319,0.325,good,2,0.6,0.4,2,15.6,2.816,93.8,13.2,2.8,2.8000000000000003,3.44,1.88,1.56,125,73,52,27,8,1.88,1.88,0.0,125.0,7.0,7,7,0.4,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,23.5,38.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_IrAl2O4,IrAl2O4,bimetallic_oxide,2,"Al, Ir, O",-2.77,0.031,1.72,0.328,0.353,good,2,0.5714285714285714,0.4285714285714286,3,19.285714285714285,2.74,94.85714285714286,14.142857142857142,2.8571428571428568,1.0,3.44,1.61,1.83,136,73,63,77,8,2.2,1.61,0.5900000000000001,124.0,2.333333333333333,7,7,0.2857142857142857,0.0,0.1428571428571428,0.2857142857142857,0,0,0.0,True,False,True,True,False,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,41.9,47.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_BiCeO2,BiCeO2,bimetallic_oxide,2,"Bi, Ce, O",-2.69,0.09,1.31,0.289,0.254,good,2,0.5,0.5,3,39.25,2.505,117.75,12.5,4.0,2.75,3.44,1.12,2.32,182,73,109,83,8,2.02,1.12,0.8999999999999999,162.5,5.5,11,10,0.0,0.0,0.5,0.25,0,0,0.25,False,False,True,False,False,True,False,False,True,Tetragonal,0,1,0,0,0,0,0,33.5,27.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VZnNbIrO4,VZnNbIrO4,multimetallic_oxide,4,"Ir, Nb, O, V, Zn",-2.68,0.235,1.72,0.331,0.425,good,2,0.5,0.5,5,25.375,2.605,105.25,11.875,3.375,3.0,3.44,1.6,1.84,146,73,73,77,8,2.2,1.6,0.6000000000000001,137.5,6.0,24,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,20.7,14.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_MoRhOsO4,MoRhOsO4,trimetallic_oxide,3,"Mo, O, Os, Rh",-2.89,0.037,0.77,0.302,0.264,good,2,0.5714285714285714,0.4285714285714286,4,27.85714285714285,2.914285714285714,100.0,12.428571428571429,3.4285714285714284,2.714285714285714,3.44,2.16,1.2799999999999998,139,73,66,76,8,2.28,2.16,0.1199999999999996,136.0,6.333333333333332,19,8,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,43.8,32.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MnZnSnO4,MnZnSnO4,trimetallic_oxide,3,"Mn, O, Sn, Zn",-2.77,0.067,1.05,0.348,0.218,good,2,0.5714285714285714,0.4285714285714286,4,19.57142857142857,2.7028571428571424,99.71428571428572,13.857142857142856,3.0,3.571428571428571,3.44,1.55,1.89,145,73,72,50,8,1.96,1.55,0.4099999999999999,135.33333333333331,8.333333333333332,25,10,0.2857142857142857,0.1428571428571428,0.0,0.1428571428571428,0,0,0.0,True,True,False,False,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,53.3,46.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MnNbCeO4,MnNbCeO4,trimetallic_oxide,3,"Ce, Mn, Nb, O",-3.04,0.256,1.25,0.339,0.398,good,2,0.5714285714285714,0.4285714285714286,4,22.285714285714285,2.5757142857142856,106.71428571428572,11.285714285714285,3.2857142857142856,1.4285714285714284,3.44,1.12,2.32,182,73,109,58,8,1.6,1.12,0.48,151.66666666666666,3.333333333333333,10,5,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.1428571428571428,True,True,True,False,True,False,False,False,True,Orthorhombic,0,0,0,1,0,0,0,23.1,13.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_RuIrO4,RuIrO4,bimetallic_oxide,2,"Ir, O, Ru",-3.58,0.36,0.81,0.354,0.306,excellent,3,0.6666666666666666,0.3333333333333333,3,25.5,3.0266666666666664,93.66666666666666,13.5,3.1666666666666665,2.333333333333333,3.44,2.2,1.2399999999999998,136,73,63,77,8,2.2,2.2,0.0,134.99999999999997,6.999999999999998,14,7,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,32.1,5.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Rh2O3,Rh2O3,unary_metal_oxide,1,"O, Rh",-3.71,0.034,1.34,0.159,0.243,excellent,3,0.6,0.4,2,22.8,2.976,97.4,13.2,3.2,3.2,3.44,2.28,1.16,134,73,61,45,8,2.28,2.28,0.0,134.0,8.0,8,8,0.0,0.4,0.0,0.0,0,0,0.0,False,True,False,False,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,38.6,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_CrPdHfO4,CrPdHfO4,trimetallic_oxide,3,"Cr, Hf, O, Pd",-2.25,0.04,1.56,0.13,0.201,good,2,0.5714285714285714,0.4285714285714286,4,24.85714285714285,2.702857142857143,102.28571428571428,12.0,3.2857142857142856,2.4285714285714284,3.44,1.3,2.14,159,73,86,72,8,2.2,1.3,0.9000000000000001,141.33333333333331,5.666666666666665,17,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,31.5,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Rh2WO4,Rh2WO4,bimetallic_oxide,2,"O, Rh, W",-2.12,0.06,0.95,0.235,0.342,good,2,0.5714285714285714,0.4285714285714286,3,28.0,2.954285714285714,99.85714285714286,12.571428571428571,3.4285714285714284,2.8571428571428568,3.44,2.28,1.16,139,73,66,74,8,2.36,2.28,0.08,135.66666666666666,6.666666666666666,12,8,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,21.1,31.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Nb2PdPtO4,Nb2PdPtO4,trimetallic_oxide,3,"Nb, O, Pd, Pt",-2.77,0.04,0.75,0.367,0.296,good,2,0.5,0.5,4,29.75,2.68,107.5,11.75,3.625,3.375,3.44,1.6,1.84,146,73,73,78,8,2.28,1.6,0.6799999999999997,142.0,6.75,23,10,0.0,0.375,0.125,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,41.5,21.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_ZrWO3,ZrWO3,bimetallic_oxide,2,"O, W, Zr",-2.93,0.103,1.44,0.237,0.337,good,2,0.6,0.4,3,27.6,2.802,103.6,11.6,3.4000000000000004,1.2000000000000002,3.44,1.33,2.11,160,73,87,74,8,2.36,1.33,1.0299999999999998,149.5,3.0,6,4,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,56.5,23.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Co2BiLaO4,Co2BiLaO4,trimetallic_oxide,3,"Bi, Co, La, O",-2.25,0.266,1.3,0.261,0.381,good,2,0.5,0.5,4,28.25,2.58,109.0,12.5,3.5,3.125,3.44,1.1,2.34,187,73,114,83,8,2.02,1.1,0.92,145.0,6.25,18,10,0.25,0.0,0.25,0.125,0,0,0.125,True,False,True,True,False,True,False,False,True,Hexagonal,0,0,1,0,0,0,0,50.5,32.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiVCrMnO4,TiVCrMnO4,multimetallic_oxide,4,"Cr, Mn, O, Ti, V",-2.38,0.009,1.63,0.405,0.412,good,2,0.5,0.5,5,15.75,2.5175,103.5,10.75,3.0,1.875,3.44,1.54,1.9,147,73,74,25,8,1.66,1.54,0.1199999999999998,134.0,3.75,15,5,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,43.7,21.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_HfAuO3,HfAuO3,bimetallic_oxide,2,"Au, Hf, O",-3.88,0.269,1.1,0.31,0.222,excellent,3,0.6,0.4,3,35.0,2.832,104.4,12.6,3.6000000000000005,2.4,3.44,1.3,2.14,159,73,86,79,8,2.54,1.3,1.24,151.5,6.0,12,10,0.0,0.0,0.4,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,5.0,43.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VFeHfO4,VFeHfO4,trimetallic_oxide,3,"Fe, Hf, O, V",-2.94,0.143,1.37,0.344,0.337,good,2,0.5714285714285714,0.4285714285714286,4,21.85714285714285,2.645714285714285,101.57142857142856,11.571428571428571,3.142857142857143,1.5714285714285714,3.44,1.3,2.14,159,73,86,72,8,1.83,1.3,0.53,139.66666666666666,3.666666666666666,11,6,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,39.3,20.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CoAlO2,CoAlO2,bimetallic_oxide,2,"Al, Co, O",-2.48,0.06,2.57,0.403,0.388,excellent,3,0.5,0.5,3,14.0,2.5925,97.25,13.5,2.75,1.75,3.44,1.61,1.83,125,73,52,27,8,1.88,1.61,0.2699999999999998,121.5,3.5,7,7,0.5,0.0,0.0,0.25,0,0,0.0,True,False,False,True,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,43.6,23.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CoZn2O4,CoZn2O4,bimetallic_oxide,2,"Co, O, Zn",-2.38,0.176,1.03,0.215,0.248,good,2,0.5714285714285714,0.4285714285714286,3,17.0,2.705714285714285,97.85714285714286,13.857142857142856,2.8571428571428568,3.8571428571428568,3.44,1.65,1.79,134,73,61,30,8,1.88,1.65,0.2299999999999999,131.0,8.999999999999998,17,10,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,40.6,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_La3O4,La3O4,unary_metal_oxide,1,"La, O",-2.67,0.272,1.25,0.315,0.317,good,2,0.5714285714285714,0.4285714285714286,2,29.0,2.437142857142857,121.85714285714286,10.428571428571429,3.714285714285714,0.4285714285714285,3.44,1.1,2.34,187,73,114,57,8,1.1,1.1,0.0,187.0,1.0,1,1,0.0,0.0,0.4285714285714285,0.0,0,0,0.4285714285714285,False,False,True,False,False,False,False,False,True,Tetragonal,0,1,0,0,0,0,0,19.5,55.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_Cu2TaO4,Cu2TaO4,bimetallic_oxide,2,"Cu, O, Ta",-3.17,0.188,1.3,0.355,0.259,excellent,3,0.5714285714285714,0.4285714285714286,3,23.285714285714285,2.7228571428571424,99.14285714285714,13.0,3.142857142857143,3.285714285714285,3.44,1.5,1.94,146,73,73,73,8,1.9,1.5,0.3999999999999999,134.0,7.666666666666665,13,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,62.2,60.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MnCoWO4,MnCoWO4,trimetallic_oxide,3,"Co, Mn, O, W",-2.88,0.098,1.11,0.223,0.343,good,2,0.5714285714285714,0.4285714285714286,4,22.57142857142857,2.7928571428571427,97.57142857142856,12.285714285714285,3.142857142857143,2.2857142857142856,3.44,1.55,1.89,139,73,66,74,8,2.36,1.55,0.8099999999999998,130.33333333333331,5.333333333333332,16,7,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,54.5,28.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MoPdHfO4,MoPdHfO4,trimetallic_oxide,3,"Hf, Mo, O, Pd",-3.59,0.054,1.11,0.297,0.325,excellent,3,0.5714285714285714,0.4285714285714286,4,27.428571428571427,2.774285714285714,103.85714285714286,12.0,3.4285714285714284,2.4285714285714284,3.44,1.3,2.14,159,73,86,72,8,2.2,1.3,0.9000000000000001,144.99999999999997,5.666666666666665,17,10,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,47.0,19.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_ZrAlO2,ZrAlO2,bimetallic_oxide,2,"Al, O, Zr",-2.6,0.214,2.91,0.402,0.402,excellent,3,0.5,0.5,3,17.25,2.455,106.0,12.25,3.0,0.5,3.44,1.33,2.11,160,73,87,40,8,1.61,1.33,0.28,139.0,1.0,2,2,0.25,0.25,0.0,0.25,0,0,0.0,True,True,False,False,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,61.5,53.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_PdAl2O4,PdAl2O4,bimetallic_oxide,2,"Al, O, Pd",-2.38,0.294,1.85,0.471,0.337,good,2,0.5714285714285714,0.4285714285714286,3,14.857142857142856,2.74,95.0,14.285714285714285,2.714285714285714,1.4285714285714284,3.44,1.61,1.83,137,73,64,46,8,2.2,1.61,0.5900000000000001,124.33333333333331,3.3333333333333326,10,10,0.2857142857142857,0.1428571428571428,0.0,0.2857142857142857,0,0,0.0,True,True,False,True,False,True,False,False,False,Rhombohedral,0,0,0,0,0,1,0,46.1,38.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_RuAuO2,RuAuO2,bimetallic_oxide,2,"Au, O, Ru",-3.09,0.02,0.66,0.296,0.29,good,2,0.5,0.5,3,34.75,2.905,106.0,12.75,3.75,4.25,3.44,2.2,1.2399999999999998,144,73,71,79,8,2.54,2.2,0.3399999999999998,139.0,8.5,17,10,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,12.5,59.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_AgRe2O4,AgRe2O4,bimetallic_oxide,2,"Ag, O, Re",-3.15,0.071,0.51,0.271,0.195,good,2,0.5714285714285714,0.4285714285714286,3,32.71428571428571,2.784285714285714,101.42857142857142,12.714285714285714,3.571428571428571,2.8571428571428568,3.44,1.9,1.54,144,73,71,75,8,1.93,1.9,0.03,139.33333333333331,6.666666666666665,15,10,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,10.4,35.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_PtBiO2,PtBiO2,bimetallic_oxide,2,"Bi, O, Pt",-3.46,0.009,0.75,0.281,0.297,excellent,3,0.5,0.5,3,44.25,2.795,107.0,14.25,4.0,4.75,3.44,2.02,1.42,143,73,70,83,8,2.28,2.02,0.2599999999999998,141.0,9.5,19,10,0.0,0.0,0.5,0.25,0,0,0.0,False,False,True,True,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,22.0,35.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CuZrHfO4,CuZrHfO4,trimetallic_oxide,3,"Cu, Hf, O, Zr",-2.83,0.055,0.56,0.241,0.323,good,2,0.5714285714285714,0.4285714285714286,4,24.71428571428571,2.6128571428571425,105.57142857142856,11.857142857142856,3.2857142857142856,2.0,3.44,1.3,2.14,160,73,87,72,8,1.9,1.3,0.5999999999999999,148.99999999999997,4.666666666666666,14,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,23.3,22.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_VZnOs2O4,VZnOs2O4,trimetallic_oxide,3,"O, Os, V, Zn",-3.02,0.297,1.37,0.251,0.291,good,2,0.5,0.5,4,29.625,2.68,103.75,12.125,3.5,3.125,3.44,1.63,1.81,135,73,62,76,8,2.2,1.63,0.5700000000000003,134.5,6.25,19,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,44.6,31.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MoTaO2,MoTaO2,bimetallic_oxide,2,"Mo, O, Ta",-2.63,0.215,1.26,0.309,0.275,good,2,0.5,0.5,3,32.75,2.635,107.75,10.75,3.75,2.0,3.44,1.5,1.94,146,73,73,73,8,2.16,1.5,0.6600000000000001,142.5,4.0,8,5,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,31.6,60.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CoWIrO4,CoWIrO4,trimetallic_oxide,3,"Co, Ir, O, W",-2.18,0.102,0.7,0.325,0.349,good,2,0.5714285714285714,0.4285714285714286,4,30.0,2.885714285714285,98.85714285714286,12.571428571428571,3.4285714285714284,2.571428571428571,3.44,1.88,1.56,139,73,66,77,8,2.36,1.88,0.48,133.33333333333331,5.999999999999999,18,7,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,36.3,15.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Zr2HfO4,Zr2HfO4,bimetallic_oxide,2,"Hf, O, Zr",-1.97,0.184,1.96,0.427,0.312,good,2,0.5714285714285714,0.4285714285714286,3,26.285714285714285,2.531428571428571,110.14285714285714,10.857142857142856,3.4285714285714284,0.8571428571428571,3.44,1.3,2.14,160,73,87,72,8,1.33,1.3,0.03,159.66666666666663,2.0,4,2,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,23.6,52.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_ZnNbCe2O4,ZnNbCe2O4,trimetallic_oxide,3,"Ce, Nb, O, Zn",-2.43,0.221,1.29,0.331,0.363,good,2,0.5,0.5,4,27.375,2.40625,117.0,10.875,3.625,2.0,3.44,1.12,2.32,182,73,109,58,8,1.65,1.12,0.5299999999999998,161.0,4.0,15,10,0.125,0.125,0.25,0.0,0,0,0.25,True,True,True,False,True,False,False,False,True,Tetragonal,0,1,0,0,0,0,0,33.4,35.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CoBiO4,CoBiO4,bimetallic_oxide,2,"Bi, Co, O",-3.1,0.282,0.77,0.309,0.194,good,2,0.6666666666666666,0.3333333333333333,3,23.666666666666664,2.943333333333333,93.33333333333331,14.666666666666666,3.0,2.833333333333333,3.44,1.88,1.56,143,73,70,83,8,2.02,1.88,0.1400000000000001,133.99999999999997,8.499999999999998,17,10,0.1666666666666666,0.0,0.1666666666666666,0.1666666666666666,0,0,0.0,True,False,True,True,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,51.3,36.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_SnO,SnO,unary_metal_oxide,1,"O, Sn",-2.54,0.149,0.45,0.322,0.367,good,2,0.5,0.5,2,29.0,2.7,109.0,15.0,3.5,5.0,3.44,1.96,1.48,145,73,72,50,8,1.96,1.96,0.0,145.0,10.0,10,10,0.0,0.5,0.0,0.5,0,0,0.0,False,True,False,False,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,18.5,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_MoReO4,MoReO4,bimetallic_oxide,2,"Mo, O, Re",-2.33,0.055,0.73,0.286,0.284,good,2,0.6666666666666666,0.3333333333333333,3,24.83333333333333,2.97,94.66666666666666,12.833333333333332,3.1666666666666665,1.6666666666666663,3.44,1.9,1.54,139,73,66,75,8,2.16,1.9,0.2600000000000002,137.99999999999997,4.999999999999999,10,5,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,35.3,17.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Cr2SnCeO4,Cr2SnCeO4,trimetallic_oxide,3,"Ce, Cr, O, Sn",-3.13,0.305,1.26,0.408,0.3,excellent,3,0.5,0.5,4,23.5,2.52,109.375,11.625,3.375,2.625,3.44,1.12,2.32,182,73,109,58,8,1.96,1.12,0.8399999999999999,145.75,5.25,16,10,0.25,0.125,0.125,0.125,0,0,0.125,True,True,True,False,False,True,False,False,True,Triclinic,0,0,0,0,0,0,1,31.2,38.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CuPdBiO4,CuPdBiO4,trimetallic_oxide,3,"Bi, Cu, O, Pd",-3.36,0.113,0.49,0.347,0.162,good,2,0.5714285714285714,0.4285714285714286,4,27.14285714285714,2.84,100.0,14.285714285714285,3.2857142857142856,4.285714285714285,3.44,1.9,1.54,143,73,70,83,8,2.2,1.9,0.3000000000000002,135.99999999999997,9.999999999999998,30,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.1428571428571428,0,0,0.0,True,True,True,True,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,11.2,23.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Co2PdTaO4,Co2PdTaO4,trimetallic_oxide,3,"Co, O, Pd, Ta",-3.18,0.109,0.98,0.287,0.239,good,2,0.5,0.5,4,25.625,2.6525,103.125,12.125,3.375,3.375,3.44,1.5,1.94,146,73,73,73,8,2.2,1.5,0.7000000000000002,133.25,6.75,20,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,43.2,22.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Cu2IrO4,Cu2IrO4,bimetallic_oxide,2,"Cu, Ir, O",-3.27,0.002,0.94,0.453,0.163,good,2,0.5714285714285714,0.4285714285714286,3,23.85714285714285,2.8228571428571425,97.71428571428572,13.571428571428571,3.142857142857143,3.8571428571428568,3.44,1.9,1.54,136,73,63,77,8,2.2,1.9,0.3000000000000002,130.66666666666666,8.999999999999998,17,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,58.6,49.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CoCuBiO4,CoCuBiO4,trimetallic_oxide,3,"Bi, Co, Cu, O",-2.28,0.044,1.06,0.36,0.215,good,2,0.5714285714285714,0.4285714285714286,4,24.428571428571427,2.794285714285714,98.28571428571428,14.142857142857142,3.142857142857143,3.8571428571428568,3.44,1.88,1.56,143,73,70,83,8,2.02,1.88,0.1400000000000001,132.0,8.999999999999998,27,10,0.2857142857142857,0.0,0.1428571428571428,0.1428571428571428,0,0,0.0,True,False,True,True,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,18.8,59.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Hf2TaO4,Hf2TaO4,bimetallic_oxide,2,"Hf, O, Ta",-3.25,0.182,1.32,0.5,0.413,excellent,3,0.5714285714285714,0.4285714285714286,3,35.57142857142857,2.551428571428571,108.0,11.0,3.714285714285714,1.0,3.44,1.3,2.14,159,73,86,73,8,1.5,1.3,0.1999999999999999,154.66666666666666,2.333333333333333,5,3,0.0,0.0,0.4285714285714285,0.0,0,0,0.0,False,False,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,21.9,8.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MnAuO2,MnAuO2,bimetallic_oxide,2,"Au, Mn, O",-2.9,0.016,0.8,0.216,0.369,good,2,0.5,0.5,3,30.0,2.7425,104.25,12.5,3.5,3.75,3.44,1.55,1.89,144,73,71,79,8,2.54,1.55,0.99,135.5,7.5,15,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,21.9,39.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NiZnO4,NiZnO4,bimetallic_oxide,2,"Ni, O, Zn",-2.93,0.123,1.34,0.463,0.225,good,2,0.6666666666666666,0.3333333333333333,3,15.0,2.8866666666666663,91.66666666666666,14.333333333333332,2.6666666666666665,3.0,3.44,1.65,1.79,134,73,61,30,8,1.91,1.65,0.26,128.99999999999997,8.999999999999998,18,10,0.3333333333333333,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,35.7,28.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VMnOsO4,VMnOsO4,trimetallic_oxide,3,"Mn, O, Os, V",-3.1,0.241,1.36,0.231,0.217,excellent,3,0.5714285714285714,0.4285714285714286,4,22.285714285714285,2.734285714285714,98.28571428571428,12.0,3.142857142857143,2.0,3.44,1.55,1.89,135,73,62,76,8,2.2,1.55,0.6500000000000001,132.0,4.666666666666666,14,6,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,56.1,30.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Nb2HfTaO4,Nb2HfTaO4,trimetallic_oxide,3,"Hf, Nb, O, Ta",-2.78,0.062,0.77,0.5,0.395,good,2,0.5,0.5,4,32.375,2.47,111.125,10.375,3.75,1.625,3.44,1.3,2.14,159,73,86,73,8,1.6,1.3,0.3,149.25,3.25,9,4,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,50.3,34.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_AgLa2O4,AgLa2O4,bimetallic_oxide,2,"Ag, La, O",-3.06,0.006,0.76,0.264,0.355,good,2,0.5714285714285714,0.4285714285714286,3,27.57142857142857,2.5557142857142856,115.71428571428572,11.571428571428571,3.571428571428571,1.714285714285714,3.44,1.1,2.34,187,73,114,57,8,1.93,1.1,0.8299999999999998,172.66666666666663,3.999999999999999,11,10,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.2857142857142857,False,True,True,True,False,False,False,False,True,Tetragonal,0,1,0,0,0,0,0,66.7,15.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NiPdHfO4,NiPdHfO4,trimetallic_oxide,3,"Hf, Ni, O, Pd",-3.32,0.079,1.05,0.251,0.239,excellent,3,0.5714285714285714,0.4285714285714286,4,25.428571428571427,2.7385714285714284,101.71428571428572,12.571428571428571,3.2857142857142856,2.8571428571428568,3.44,1.3,2.14,159,73,86,72,8,2.2,1.3,0.9000000000000001,139.99999999999997,6.666666666666666,20,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,78.9,16.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_ZnSnCe2O4,ZnSnCe2O4,trimetallic_oxide,3,"Ce, O, Sn, Zn",-2.56,0.161,1.31,0.364,0.317,good,2,0.5,0.5,4,28.5,2.45125,116.875,12.0,3.625,2.75,3.44,1.12,2.32,182,73,109,58,8,1.96,1.12,0.8399999999999999,160.75,5.5,21,10,0.125,0.125,0.25,0.125,0,0,0.25,True,True,True,False,False,True,False,False,True,Cubic,1,0,0,0,0,0,0,62.2,21.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_V2ReBiO4,V2ReBiO4,trimetallic_oxide,3,"Bi, O, Re, V",-3.19,0.0,0.33,0.282,0.2,good,2,0.5,0.5,4,29.5,2.6175,105.0,12.0,3.5,2.625,3.44,1.63,1.81,143,73,70,83,8,2.02,1.63,0.3900000000000001,137.0,5.25,18,10,0.25,0.0,0.25,0.125,0,0,0.0,True,False,True,False,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,31.2,19.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Ti2ZnMoO4,Ti2ZnMoO4,trimetallic_oxide,3,"Mo, O, Ti, Zn",-2.01,0.337,1.88,0.548,0.198,good,2,0.5,0.5,4,18.5,2.58125,107.375,11.25,3.125,2.375,3.44,1.54,1.9,147,73,74,42,8,2.16,1.54,0.6200000000000001,141.75,4.75,17,10,0.375,0.125,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,54.6,49.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Ni2PdO4,Ni2PdO4,bimetallic_oxide,2,"Ni, O, Pd",-1.94,0.538,1.06,0.321,0.269,good,2,0.5714285714285714,0.4285714285714286,3,19.142857142857142,2.8257142857142856,96.71428571428572,13.428571428571429,3.0,3.714285714285714,3.44,1.91,1.53,137,73,64,46,8,2.2,1.91,0.2900000000000002,128.33333333333331,8.666666666666666,18,10,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,46.2,40.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_FeNbPt2O4,FeNbPt2O4,trimetallic_oxide,3,"Fe, Nb, O, Pt",-3.39,0.411,1.21,0.189,0.187,excellent,3,0.5,0.5,4,31.875,2.71875,105.25,12.125,3.625,3.5,3.44,1.6,1.84,146,73,73,78,8,2.28,1.6,0.6799999999999997,137.5,7.0,19,9,0.125,0.125,0.25,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,43.7,42.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Cr2MnCoO4,Cr2MnCoO4,trimetallic_oxide,3,"Co, Cr, Mn, O",-3.07,0.535,0.81,0.284,0.326,good,2,0.5,0.5,4,16.5,2.56375,100.0,11.5,3.0,2.75,3.44,1.55,1.89,128,73,55,27,8,1.88,1.55,0.3299999999999998,127.0,5.5,17,7,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,45.5,5.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_VMnWAuO4,VMnWAuO4,multimetallic_oxide,4,"Au, Mn, O, V, W",-2.51,0.106,1.09,0.453,0.449,good,2,0.5,0.5,5,29.125,2.73,104.5,11.625,3.5,2.75,3.44,1.55,1.89,144,73,71,79,8,2.54,1.55,0.99,136.0,5.5,22,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,39.8,20.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_CuIrO4,CuIrO4,bimetallic_oxide,2,"Cu, Ir, O",-2.57,0.067,1.56,0.37,0.311,good,2,0.6666666666666666,0.3333333333333333,3,23.0,2.9766666666666666,92.66666666666666,14.0,3.0,2.833333333333333,3.44,1.9,1.54,136,73,63,77,8,2.2,1.9,0.3000000000000002,131.99999999999997,8.499999999999998,17,10,0.1666666666666666,0.0,0.1666666666666666,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,34.8,56.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NiCe2O4,NiCe2O4,bimetallic_oxide,2,"Ce, Ni, O",-2.23,0.172,1.48,0.351,0.314,good,2,0.5714285714285714,0.4285714285714286,3,25.14285714285714,2.5585714285714283,111.42857142857144,11.428571428571429,3.4285714285714284,1.4285714285714284,3.44,1.12,2.32,182,73,109,58,8,1.91,1.12,0.7899999999999998,162.66666666666666,3.333333333333333,9,8,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.2857142857142857,True,False,True,True,False,False,False,False,True,Cubic,1,0,0,0,0,0,0,44.3,57.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ni3O4,Ni3O4,unary_metal_oxide,1,"Ni, O",-2.97,0.163,0.74,0.337,0.195,good,2,0.5714285714285714,0.4285714285714286,2,16.57142857142857,2.784285714285714,94.85714285714286,13.428571428571429,2.8571428571428568,3.4285714285714284,3.44,1.91,1.53,124,73,51,28,8,1.91,1.91,0.0,124.0,7.999999999999999,8,8,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,51.6,11.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_VNi2O4,VNi2O4,bimetallic_oxide,2,"Ni, O, V",-2.66,0.126,1.15,0.211,0.308,good,2,0.5714285714285714,0.4285714285714286,3,15.857142857142858,2.744285714285714,96.28571428571428,12.714285714285714,2.8571428571428568,2.714285714285714,3.44,1.63,1.81,134,73,61,28,8,1.91,1.63,0.28,127.33333333333331,6.333333333333333,11,8,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,36.6,50.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_TiCrCoNiO4,TiCrCoNiO4,multimetallic_oxide,4,"Co, Cr, Ni, O, Ti",-2.46,0.045,1.15,0.35,0.383,good,2,0.5,0.5,5,16.625,2.59375,102.0,11.625,3.0,2.75,3.44,1.54,1.9,147,73,74,28,8,1.91,1.54,0.3699999999999999,131.0,5.5,22,8,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,48.4,22.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_RhPdO4,RhPdO4,bimetallic_oxide,2,"O, Pd, Rh",-2.97,0.05,0.35,0.221,0.283,good,2,0.6666666666666666,0.3333333333333333,3,20.5,3.04,93.83333333333331,13.833333333333332,3.0,3.0,3.44,2.2,1.2399999999999998,137,73,64,46,8,2.28,2.2,0.0799999999999996,135.49999999999997,8.999999999999998,18,10,0.0,0.3333333333333333,0.0,0.0,0,0,0.0,False,True,False,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,19.5,28.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_ZrOs2O4,ZrOs2O4,bimetallic_oxide,2,"O, Os, Zr",-3.32,0.012,1.71,0.373,0.316,excellent,3,0.5714285714285714,0.4285714285714286,3,32.0,2.7842857142857143,103.14285714285714,12.0,3.571428571428571,2.0,3.44,1.33,2.11,160,73,87,76,8,2.2,1.33,0.8700000000000001,143.33333333333331,4.666666666666666,8,6,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,60.5,47.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_ReIrO4,ReIrO4,bimetallic_oxide,2,"Ir, O, Re",-2.32,0.218,0.54,0.316,0.369,good,2,0.6666666666666666,0.3333333333333333,3,30.666666666666664,2.9766666666666666,94.16666666666666,13.333333333333332,3.333333333333333,2.0,3.44,1.9,1.54,137,73,64,77,8,2.2,1.9,0.3000000000000002,136.49999999999997,5.999999999999998,12,7,0.0,0.0,0.3333333333333333,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,51.2,18.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Cr2CeO4,Cr2CeO4,bimetallic_oxide,2,"Ce, Cr, O",-2.65,0.092,1.94,0.25,0.298,good,2,0.5714285714285714,0.4285714285714286,3,19.71428571428571,2.6,104.28571428571428,11.285714285714285,3.142857142857143,1.5714285714285712,3.44,1.12,2.32,182,73,109,58,8,1.66,1.12,0.5399999999999998,146.0,3.666666666666666,6,5,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.1428571428571428,True,False,True,False,False,False,False,False,True,Orthorhombic,0,0,0,1,0,0,0,58.0,38.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Cu2O3,Cu2O3,unary_metal_oxide,1,"Cu, O",-3.33,0.045,1.33,0.173,0.174,excellent,3,0.6,0.4,2,16.400000000000002,2.824,95.0,14.0,2.8,4.0,3.44,1.9,1.54,128,73,55,29,8,1.9,1.9,0.0,128.0,10.0,10,10,0.4,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,52.3,63.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_ZrAuAl2O4,ZrAuAl2O4,trimetallic_oxide,3,"Al, Au, O, Zr",-3.13,0.016,1.58,0.468,0.348,excellent,3,0.5,0.5,4,22.125,2.60625,104.0,13.125,3.125,1.5,3.44,1.33,2.11,160,73,87,79,8,2.54,1.33,1.21,135.0,3.0,12,10,0.25,0.125,0.125,0.25,0,0,0.0,True,True,True,True,True,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,26.4,13.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_ZrRuAlO4,ZrRuAlO4,trimetallic_oxide,3,"Al, O, Ru, Zr",-2.69,0.811,1.79,0.473,0.242,good,2,0.5714285714285714,0.4285714285714286,4,18.428571428571427,2.7,100.57142857142856,12.714285714285714,3.0,1.2857142857142856,3.44,1.33,2.11,160,73,87,44,8,2.2,1.33,0.8700000000000001,137.33333333333331,3.0,9,7,0.1428571428571428,0.2857142857142857,0.0,0.1428571428571428,0,0,0.0,True,True,False,False,True,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,25.9,26.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_VRuO4,VRuO4,bimetallic_oxide,2,"O, Ru, V",-2.17,0.115,1.75,0.32,0.37,good,2,0.6666666666666666,0.3333333333333333,3,16.5,2.931666666666666,93.33333333333331,12.833333333333332,2.833333333333333,1.6666666666666663,3.44,1.63,1.81,134,73,61,44,8,2.2,1.63,0.5700000000000003,133.99999999999997,4.999999999999999,10,7,0.1666666666666666,0.1666666666666666,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,32.9,27.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_PdBiO2,PdBiO2,bimetallic_oxide,2,"Bi, O, Pd",-3.37,0.112,0.82,0.203,0.263,excellent,3,0.5,0.5,3,36.25,2.775,106.5,14.25,3.75,5.0,3.44,2.02,1.42,143,73,70,83,8,2.2,2.02,0.1800000000000001,140.0,10.0,20,10,0.0,0.25,0.25,0.25,0,0,0.0,False,True,True,True,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,66.1,26.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NbOsO2,NbOsO2,bimetallic_oxide,2,"Nb, O, Os",-3.05,0.13,0.39,0.178,0.305,good,2,0.5,0.5,3,33.25,2.67,106.75,11.25,3.75,2.5,3.44,1.6,1.84,146,73,73,76,8,2.2,1.6,0.6000000000000001,140.5,5.0,10,6,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,37.4,48.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Cr2AlO4,Cr2AlO4,bimetallic_oxide,2,"Al, Cr, O",-2.49,0.051,2.33,0.421,0.221,good,2,0.5714285714285714,0.4285714285714286,3,13.285714285714285,2.67,95.14285714285714,12.714285714285714,2.714285714285714,1.4285714285714284,3.44,1.61,1.83,128,73,55,24,8,1.66,1.61,0.0499999999999998,124.66666666666666,3.3333333333333326,5,5,0.4285714285714285,0.0,0.0,0.1428571428571428,0,0,0.0,True,False,False,False,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,24.9,23.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ti2AlLaO4,Ti2AlLaO4,trimetallic_oxide,3,"Al, La, O, Ti",-2.64,0.26,2.77,0.42,0.406,excellent,3,0.5,0.5,4,18.25,2.44375,111.375,11.0,3.125,0.625,3.44,1.1,2.34,187,73,114,57,8,1.61,1.1,0.51,149.75,1.25,3,2,0.375,0.0,0.125,0.125,0,0,0.125,True,False,True,False,True,True,False,False,True,Tetragonal,0,1,0,0,0,0,0,39.1,28.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MnCo2O4,MnCo2O4,bimetallic_oxide,2,"Co, Mn, O",-2.48,0.428,0.88,0.31,0.319,good,2,0.5714285714285714,0.4285714285714286,3,15.857142857142856,2.724285714285714,95.57142857142856,12.714285714285714,2.8571428571428568,2.7142857142857144,3.44,1.55,1.89,127,73,54,27,8,1.88,1.55,0.3299999999999998,125.66666666666666,6.333333333333332,12,7,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,41.5,32.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Hf3O4,Hf3O4,unary_metal_oxide,1,"Hf, O",-2.89,0.121,0.72,0.459,0.261,good,2,0.5714285714285714,0.4285714285714286,2,35.42857142857142,2.5228571428571427,109.85714285714286,10.857142857142856,3.714285714285714,0.8571428571428571,3.44,1.3,2.14,159,73,86,72,8,1.3,1.3,0.0,158.99999999999997,2.0,2,2,0.0,0.0,0.4285714285714285,0.0,0,0,0.0,False,False,True,False,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,57.3,29.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_Bi2O,Bi2O,unary_metal_oxide,1,"Bi, O",-3.78,0.234,0.57,0.27,0.273,excellent,3,0.3333333333333333,0.6666666666666667,2,57.99999999999999,2.493333333333333,119.66666666666666,15.333333333333332,4.666666666666667,6.666666666666666,3.44,2.02,1.42,143,73,70,83,8,2.02,2.02,0.0,142.99999999999997,9.999999999999998,10,10,0.0,0.0,0.6666666666666666,0.6666666666666666,0,0,0.0,False,False,True,False,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,22.5,41.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_Nb2RhHfO4,Nb2RhHfO4,trimetallic_oxide,3,"Hf, Nb, O, Rh",-2.98,0.129,0.47,0.373,0.317,good,2,0.5,0.5,4,28.875,2.5675,109.625,10.875,3.625,2.25,3.44,1.3,2.14,159,73,86,72,8,2.28,1.3,0.9799999999999998,146.25,4.5,14,8,0.0,0.375,0.125,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,41.2,40.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_NiZnAg2O4,NiZnAg2O4,trimetallic_oxide,3,"Ag, Ni, O, Zn",-2.45,0.009,0.94,0.19,0.322,good,2,0.5,0.5,4,23.0,2.6475,104.75,13.5,3.25,4.75,3.44,1.65,1.79,144,73,71,47,8,1.93,1.65,0.28,136.5,9.5,28,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,41.4,19.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_VNiIrO4,VNiIrO4,trimetallic_oxide,3,"Ir, Ni, O, V",-2.69,0.217,0.78,0.308,0.381,good,2,0.5714285714285714,0.4285714285714286,4,22.857142857142858,2.7857142857142856,98.0,12.571428571428571,3.142857142857143,2.571428571428571,3.44,1.63,1.81,136,73,63,77,8,2.2,1.63,0.5700000000000003,131.33333333333331,5.999999999999999,18,8,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,33.5,9.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiO,TiO,unary_metal_oxide,1,"O, Ti",-2.29,0.028,2.5,0.323,0.424,good,2,0.5,0.5,2,15.0,2.49,110.0,10.0,3.0,1.0,3.44,1.54,1.9,147,73,74,22,8,1.54,1.54,0.0,147.0,2.0,2,2,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,25.2,19.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_FeTa2O4,FeTa2O4,bimetallic_oxide,2,"Fe, O, Ta",-2.72,0.105,1.16,0.306,0.284,good,2,0.5714285714285714,0.4285714285714286,3,29.142857142857142,2.6557142857142857,101.42857142857144,11.714285714285714,3.4285714285714284,1.7142857142857142,3.44,1.5,1.94,146,73,73,73,8,1.83,1.5,0.33,139.33333333333331,4.0,9,6,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,26.5,49.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Cr2PdO4,Cr2PdO4,bimetallic_oxide,2,"Cr, O, Pd",-2.79,0.075,0.96,0.252,0.346,good,2,0.5714285714285714,0.4285714285714286,3,18.0,2.754285714285714,97.85714285714286,12.285714285714285,3.0,2.8571428571428568,3.44,1.66,1.78,137,73,64,46,8,2.2,1.66,0.5400000000000003,131.0,6.666666666666665,15,10,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,31.4,38.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_TiVPtO4,TiVPtO4,trimetallic_oxide,3,"O, Pt, Ti, V",-2.49,0.031,1.63,0.32,0.297,good,2,0.5714285714285714,0.4285714285714286,4,22.142857142857142,2.744285714285714,101.71428571428572,11.857142857142856,3.142857142857143,2.0,3.44,1.54,1.9,147,73,74,78,8,2.28,1.54,0.7399999999999998,140.0,4.666666666666666,14,9,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,15.9,34.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Fe2ZrNbO4,Fe2ZrNbO4,trimetallic_oxide,3,"Fe, Nb, O, Zr",-3.2,0.026,1.01,0.433,0.318,good,2,0.5,0.5,4,20.625,2.54375,106.25,11.125,3.25,2.25,3.44,1.33,2.11,160,73,87,41,8,1.83,1.33,0.5,139.5,4.5,12,6,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,74.4,17.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CrAuSnO4,CrAuSnO4,trimetallic_oxide,3,"Au, Cr, O, Sn",-3.52,0.075,0.59,0.397,0.228,excellent,3,0.5714285714285714,0.4285714285714286,4,26.428571428571427,2.8457142857142856,101.28571428571428,13.571428571428571,3.2857142857142856,3.571428571428571,3.44,1.66,1.78,145,73,72,79,8,2.54,1.66,0.8800000000000001,138.99999999999997,8.333333333333332,25,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.1428571428571428,0,0,0.0,True,True,True,True,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,40.2,27.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Ti2CuIrO4,Ti2CuIrO4,trimetallic_oxide,3,"Cu, Ir, O, Ti",-2.46,0.017,1.26,0.443,0.213,good,2,0.5,0.5,4,22.75,2.6175,106.25,11.5,3.25,2.625,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,139.5,5.25,19,10,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,46.5,60.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_NiNbO2,NiNbO2,bimetallic_oxide,2,"Nb, Ni, O",-2.34,0.08,1.34,0.237,0.294,good,2,0.5,0.5,3,21.25,2.5975,104.0,11.75,3.25,3.0,3.44,1.6,1.84,146,73,73,41,8,1.91,1.6,0.3099999999999998,135.0,6.0,12,8,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,49.5,14.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_TiHfLa2O4,TiHfLa2O4,trimetallic_oxide,3,"Hf, La, O, Ti",-3.01,0.039,1.41,0.377,0.419,good,2,0.5,0.5,4,30.0,2.35,121.5,9.75,3.75,0.75,3.44,1.1,2.34,187,73,114,72,8,1.54,1.1,0.4399999999999999,170.0,1.5,5,2,0.125,0.0,0.375,0.0,0,0,0.25,True,False,True,False,True,False,False,False,True,Rhombohedral,0,0,0,0,0,1,0,40.0,36.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_WCeO2,WCeO2,bimetallic_oxide,2,"Ce, O, W",-2.44,0.023,1.22,0.416,0.346,good,2,0.5,0.5,3,37.0,2.59,116.75,10.25,4.0,1.25,3.44,1.12,2.32,182,73,109,74,8,2.36,1.12,1.2399999999999998,160.5,2.5,5,4,0.0,0.0,0.5,0.0,0,0,0.25,False,False,True,False,False,False,False,False,True,Rhombohedral,0,0,0,0,0,1,0,30.3,17.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_RhPtO3,RhPtO3,bimetallic_oxide,2,"O, Pt, Rh",-3.38,0.084,1.25,0.254,0.167,excellent,3,0.6,0.4,3,29.4,2.976,98.4,13.4,3.4000000000000004,3.4000000000000004,3.44,2.28,1.16,139,73,66,78,8,2.28,2.28,0.0,136.5,8.5,17,9,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,38.7,48.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NiAlO2,NiAlO2,bimetallic_oxide,2,"Al, Ni, O",-2.23,0.031,1.85,0.352,0.194,good,2,0.5,0.5,3,14.25,2.6,97.0,13.75,2.75,2.0,3.44,1.61,1.83,124,73,51,28,8,1.91,1.61,0.2999999999999998,121.0,4.0,8,8,0.5,0.0,0.0,0.25,0,0,0.0,True,False,False,True,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,37.6,37.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MoLaO4,MoLaO4,bimetallic_oxide,2,"La, Mo, O",-3.24,0.108,1.43,0.339,0.302,excellent,3,0.6666666666666666,0.3333333333333333,3,21.83333333333333,2.8366666666666664,103.0,12.166666666666666,3.1666666666666665,1.0,3.44,1.1,2.34,187,73,114,57,8,2.16,1.1,1.06,162.99999999999997,3.0,6,5,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.1666666666666666,False,True,True,False,False,False,False,False,True,Cubic,1,0,0,0,0,0,0,23.8,11.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ti2MoLaO4,Ti2MoLaO4,trimetallic_oxide,3,"La, Mo, O, Ti",-2.93,0.127,1.49,0.429,0.33,good,2,0.5,0.5,4,21.875,2.5125,114.0,10.125,3.375,1.25,3.44,1.1,2.34,187,73,114,57,8,2.16,1.1,1.06,155.0,2.5,8,5,0.25,0.125,0.125,0.0,0,0,0.125,True,True,True,False,True,False,False,False,True,Hexagonal,0,0,1,0,0,0,0,38.9,50.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CoRuBiO4,CoRuBiO4,trimetallic_oxide,3,"Bi, Co, O, Ru",-2.44,0.012,1.19,0.296,0.173,good,2,0.5714285714285714,0.4285714285714286,4,26.57142857142857,2.8371428571428567,99.14285714285714,13.714285714285714,3.2857142857142856,3.4285714285714284,3.44,1.88,1.56,143,73,70,83,8,2.2,1.88,0.3200000000000003,134.0,7.999999999999998,24,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.1428571428571428,0,0,0.0,True,True,True,True,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,24.6,54.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Mn2CuAgO4,Mn2CuAgO4,trimetallic_oxide,3,"Ag, Cu, Mn, O",-2.82,0.283,0.69,0.341,0.261,good,2,0.5,0.5,4,19.75,2.58625,102.25,12.5,3.125,3.75,3.44,1.55,1.89,144,73,71,47,8,1.93,1.55,0.3799999999999999,131.5,7.5,25,10,0.375,0.125,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,28.8,6.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Mn2ZrO4,Mn2ZrO4,bimetallic_oxide,2,"Mn, O, Zr",-2.55,0.2,1.48,0.389,0.285,good,2,0.5714285714285714,0.4285714285714286,3,17.428571428571427,2.5985714285714283,100.85714285714286,11.714285714285714,3.0,1.714285714285714,3.44,1.33,2.11,160,73,87,40,8,1.55,1.33,0.2199999999999999,137.99999999999997,3.999999999999999,7,5,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,50.1,8.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MoHfIr2O4,MoHfIr2O4,trimetallic_oxide,3,"Hf, Ir, Mo, O",-3.53,0.077,0.84,0.426,0.326,excellent,3,0.5,0.5,4,37.5,2.7025,107.75,11.5,3.875,2.625,3.44,1.3,2.14,159,73,86,77,8,2.2,1.3,0.9000000000000001,142.5,5.25,14,7,0.0,0.125,0.375,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,49.2,46.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiTa2O4,TiTa2O4,bimetallic_oxide,2,"O, Ta, Ti",-2.52,0.015,0.6,0.234,0.378,good,2,0.5714285714285714,0.4285714285714286,3,28.571428571428573,2.614285714285714,104.42857142857144,11.142857142857142,3.4285714285714284,1.1428571428571428,3.44,1.5,1.94,147,73,74,73,8,1.54,1.5,0.04,146.33333333333331,2.6666666666666665,5,3,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,54.7,22.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MnHfIr2O4,MnHfIr2O4,trimetallic_oxide,3,"Hf, Ir, Mn, O",-2.76,0.213,1.1,0.227,0.275,good,2,0.5,0.5,4,35.375,2.62625,106.25,11.625,3.75,2.625,3.44,1.3,2.14,159,73,86,77,8,2.2,1.3,0.9000000000000001,139.5,5.25,14,7,0.125,0.0,0.375,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,10.8,44.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiFeCuO4,TiFeCuO4,trimetallic_oxide,3,"Cu, Fe, O, Ti",-3.59,0.197,1.22,0.406,0.306,excellent,3,0.5714285714285714,0.4285714285714286,4,15.57142857142857,2.7185714285714284,99.0,12.428571428571429,2.8571428571428568,2.571428571428571,3.44,1.54,1.9,147,73,74,29,8,1.9,1.54,0.3599999999999999,133.66666666666666,5.999999999999999,18,10,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,55.1,32.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiNiAgIrO4,TiNiAgIrO4,multimetallic_oxide,4,"Ag, Ir, Ni, O, Ti",-2.47,0.118,1.03,0.085,0.381,good,2,0.5,0.5,5,25.75,2.6675,105.375,12.25,3.375,3.375,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,137.75,6.75,27,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,34.8,39.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_ZrPtO4,ZrPtO4,bimetallic_oxide,2,"O, Pt, Zr",-2.54,0.019,0.95,0.369,0.238,good,2,0.6666666666666666,0.3333333333333333,3,25.0,2.895,98.5,13.0,3.1666666666666665,1.8333333333333333,3.44,1.33,2.11,160,73,87,78,8,2.28,1.33,0.9499999999999996,149.49999999999997,5.499999999999999,11,9,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,37.9,41.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Mn2AuO4,Mn2AuO4,bimetallic_oxide,2,"Au, Mn, O",-2.75,0.104,0.98,0.289,0.219,good,2,0.5714285714285714,0.4285714285714286,3,23.0,2.771428571428572,98.57142857142856,12.714285714285714,3.142857142857143,2.8571428571428568,3.44,1.55,1.89,144,73,71,79,8,2.54,1.55,0.99,132.66666666666666,6.666666666666665,15,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,53.2,25.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Mn2FeIrO4,Mn2FeIrO4,trimetallic_oxide,3,"Fe, Ir, Mn, O",-3.09,0.079,1.69,0.219,0.442,excellent,3,0.5,0.5,4,23.125,2.61125,101.0,11.875,3.25,2.875,3.44,1.55,1.89,136,73,63,77,8,2.2,1.55,0.6500000000000001,129.0,5.75,18,7,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,44.6,37.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_PdAlO4,PdAlO4,bimetallic_oxide,2,"Al, O, Pd",-1.91,0.297,1.52,0.383,0.364,good,2,0.6666666666666666,0.3333333333333333,3,15.166666666666666,2.928333333333333,91.16666666666666,14.5,2.6666666666666665,1.6666666666666663,3.44,1.61,1.83,137,73,64,46,8,2.2,1.61,0.5900000000000001,127.49999999999996,4.999999999999999,10,10,0.1666666666666666,0.1666666666666666,0.0,0.1666666666666666,0,0,0.0,True,True,False,True,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,52.6,12.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NiNbCe2O4,NiNbCe2O4,trimetallic_oxide,3,"Ce, Nb, Ni, O",-3.1,0.153,1.62,0.348,0.223,excellent,3,0.5,0.5,4,27.125,2.43875,115.75,10.625,3.625,1.75,3.44,1.12,2.32,182,73,109,58,8,1.91,1.12,0.7899999999999998,158.5,3.5,13,8,0.125,0.125,0.25,0.0,0,0,0.25,True,True,True,True,True,False,False,False,True,Cubic,1,0,0,0,0,0,0,37.2,56.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_ZrSnLa2O4,ZrSnLa2O4,trimetallic_oxide,3,"La, O, Sn, Zr",-2.57,0.772,1.08,0.356,0.407,good,2,0.5,0.5,4,29.5,2.40625,121.375,11.0,3.75,1.75,3.44,1.1,2.34,187,73,114,57,8,1.96,1.1,0.8599999999999999,169.75,3.5,13,10,0.0,0.25,0.25,0.125,0,0,0.25,False,True,True,False,True,True,False,False,True,Monoclinic,0,0,0,0,1,0,0,57.6,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MoPdBi2O4,MoPdBi2O4,trimetallic_oxide,3,"Bi, Mo, O, Pd",-3.17,0.214,0.41,0.344,0.266,good,2,0.5,0.5,4,35.75,2.77,106.75,13.75,3.75,4.375,3.44,2.02,1.42,143,73,70,83,8,2.2,2.02,0.1800000000000001,140.5,8.75,25,10,0.0,0.25,0.25,0.25,0,0,0.0,False,True,True,True,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,47.7,27.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiRhO4,TiRhO4,bimetallic_oxide,2,"O, Rh, Ti",-2.27,0.111,1.66,0.207,0.339,good,2,0.6666666666666666,0.3333333333333333,3,16.5,2.93,95.5,12.833333333333332,2.833333333333333,1.6666666666666663,3.44,1.54,1.9,147,73,74,45,8,2.28,1.54,0.7399999999999998,140.49999999999997,4.999999999999999,10,8,0.1666666666666666,0.1666666666666666,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,27.3,45.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Co2IrLaO4,Co2IrLaO4,trimetallic_oxide,3,"Co, Ir, La, O",-3.18,0.022,1.11,0.17,0.358,good,2,0.5,0.5,4,27.5,2.6025,108.125,11.75,3.5,2.75,3.44,1.1,2.34,187,73,114,77,8,2.2,1.1,1.1,143.25,5.5,15,7,0.25,0.0,0.25,0.0,0,0,0.125,True,False,True,True,False,False,False,False,True,Orthorhombic,0,0,0,1,0,0,0,39.4,45.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_FeRhAl2O4,FeRhAl2O4,trimetallic_oxide,3,"Al, Fe, O, Rh",-3.03,0.174,1.68,0.213,0.268,excellent,3,0.5,0.5,4,16.125,2.63625,98.5,13.375,2.875,1.75,3.44,1.61,1.83,134,73,61,45,8,2.28,1.61,0.6699999999999997,124.0,3.5,14,8,0.375,0.125,0.0,0.25,0,0,0.0,True,True,False,False,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,38.6,8.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_ZrNbTa2O4,ZrNbTa2O4,trimetallic_oxide,3,"Nb, O, Ta, Zr",-3.35,0.093,1.03,0.42,0.498,excellent,3,0.5,0.5,4,32.375,2.46125,111.25,10.375,3.75,1.5,3.44,1.33,2.11,160,73,87,73,8,1.6,1.33,0.27,149.5,3.0,9,4,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,13.0,30.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Hf2O3,Hf2O3,unary_metal_oxide,1,"Hf, O",-3.31,0.069,0.97,0.406,0.506,excellent,3,0.6,0.4,2,33.6,2.584,107.4,11.2,3.6000000000000005,0.8,3.44,1.3,2.14,159,73,86,72,8,1.3,1.3,0.0,159.0,2.0,2,2,0.0,0.0,0.4,0.0,0,0,0.0,False,False,True,False,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,38.7,33.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_Ti2RuIrO4,Ti2RuIrO4,trimetallic_oxide,3,"Ir, O, Ru, Ti",-3.27,0.11,1.13,0.182,0.371,excellent,3,0.5,0.5,4,24.625,2.655,107.0,11.125,3.375,2.25,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,141.0,4.5,16,7,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,64.8,46.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Ni2IrBiO4,Ni2IrBiO4,trimetallic_oxide,3,"Bi, Ir, Ni, O",-3.33,0.02,0.72,0.514,0.19,good,2,0.5,0.5,4,31.0,2.725,102.375,13.5,3.5,4.125,3.44,1.91,1.53,143,73,70,83,8,2.2,1.91,0.2900000000000002,131.75,8.25,25,10,0.25,0.0,0.25,0.125,0,0,0.0,True,False,True,True,False,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,56.8,28.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_V2CuOsO4,V2CuOsO4,trimetallic_oxide,3,"Cu, O, Os, V",-2.62,0.16,1.11,0.42,0.346,good,2,0.5,0.5,4,22.875,2.64,102.875,11.625,3.25,2.75,3.44,1.63,1.81,135,73,62,76,8,2.2,1.63,0.5700000000000003,132.75,5.5,19,10,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,49.0,31.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Ni2HfO4,Ni2HfO4,bimetallic_oxide,2,"Hf, Ni, O",-2.56,0.027,0.93,0.401,0.309,good,2,0.5714285714285714,0.4285714285714286,3,22.85714285714285,2.697142857142857,99.85714285714285,12.571428571428571,3.142857142857143,2.571428571428571,3.44,1.3,2.14,159,73,86,72,8,1.91,1.3,0.6099999999999999,135.66666666666663,6.0,10,8,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,36.6,34.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Os2AuO4,Os2AuO4,bimetallic_oxide,2,"Au, O, Os",-2.8,0.165,1.05,0.23,0.359,good,2,0.5714285714285714,0.4285714285714286,3,37.57142857142857,2.957142857142857,100.85714285714286,13.0,3.714285714285714,3.1428571428571423,3.44,2.2,1.2399999999999998,144,73,71,79,8,2.54,2.2,0.3399999999999998,137.99999999999997,7.333333333333332,16,10,0.0,0.0,0.4285714285714285,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,38.3,47.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_TiAgReSnO4,TiAgReSnO4,multimetallic_oxide,4,"Ag, O, Re, Sn, Ti",-3.25,0.048,1.02,0.402,0.229,excellent,3,0.5,0.5,5,28.25,2.63625,108.125,12.5,3.5,3.375,3.44,1.54,1.9,147,73,74,75,8,1.96,1.54,0.4199999999999999,143.25,6.75,27,10,0.125,0.25,0.125,0.125,0,0,0.0,True,True,True,True,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,47.7,37.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_Ti2ZrPtO4,Ti2ZrPtO4,trimetallic_oxide,3,"O, Pt, Ti, Zr",-1.46,0.004,1.25,0.247,0.176,good,2,0.5,0.5,4,24.25,2.55625,110.625,10.75,3.375,1.875,3.44,1.33,2.11,160,73,87,78,8,2.28,1.33,0.9499999999999996,148.25,3.75,13,9,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,40.8,26.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_PdPtO2,PdPtO2,bimetallic_oxide,2,"O, Pd, Pt",-2.47,0.161,0.79,0.267,0.308,good,2,0.5,0.5,3,35.0,2.84,105.5,13.0,3.75,4.75,3.44,2.2,1.2399999999999998,139,73,66,78,8,2.28,2.2,0.0799999999999996,138.0,9.5,19,10,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,18.4,28.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Mo2AuO4,Mo2AuO4,bimetallic_oxide,2,"Au, Mo, O",-2.9,0.026,0.9,0.238,0.291,good,2,0.5714285714285714,0.4285714285714286,3,27.85714285714285,2.9457142857142853,102.0,12.428571428571429,3.4285714285714284,2.8571428571428568,3.44,2.16,1.2799999999999998,144,73,71,79,8,2.54,2.16,0.3799999999999999,140.66666666666666,6.666666666666665,15,10,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,36.0,48.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VRuO3,VRuO3,bimetallic_oxide,2,"O, Ru, V",-2.8,0.268,1.57,0.142,0.264,good,2,0.6,0.4,3,18.200000000000003,2.83,97.4,12.2,3.0,2.0,3.44,1.63,1.81,134,73,61,44,8,2.2,1.63,0.5700000000000003,134.0,5.0,10,7,0.2,0.2,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,83.0,15.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_V2CrCoO4,V2CrCoO4,trimetallic_oxide,3,"Co, Cr, O, V",-2.84,0.077,1.57,0.299,0.347,good,2,0.5,0.5,4,16.125,2.57,101.625,11.125,3.0,2.25,3.44,1.63,1.81,134,73,61,27,8,1.88,1.63,0.25,130.25,4.5,15,7,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,57.0,17.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Cu2RhOsO4,Cu2RhOsO4,trimetallic_oxide,3,"Cu, O, Os, Rh",-2.51,0.045,1.21,0.196,0.333,good,2,0.5,0.5,4,26.375,2.755,102.125,12.875,3.375,4.25,3.44,1.9,1.54,135,73,62,76,8,2.28,1.9,0.3799999999999999,131.25,8.5,24,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,52.8,35.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Zr2RuO4,Zr2RuO4,bimetallic_oxide,2,"O, Ru, Zr",-3.01,0.077,0.92,0.307,0.333,good,2,0.5714285714285714,0.4285714285714286,3,22.285714285714285,2.66,106.57142857142856,11.428571428571429,3.2857142857142856,1.5714285714285714,3.44,1.33,2.11,160,73,87,44,8,2.2,1.33,0.8700000000000001,151.33333333333331,3.666666666666666,9,7,0.0,0.4285714285714285,0.0,0.0,0,0,0.0,False,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,32.8,33.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Cr2OsAuO4,Cr2OsAuO4,trimetallic_oxide,3,"Au, Cr, O, Os",-2.89,0.291,0.75,0.283,0.321,good,2,0.5,0.5,4,29.375,2.7275,103.375,11.875,3.5,3.25,3.44,1.66,1.78,144,73,71,79,8,2.54,1.66,0.8800000000000001,133.75,6.5,21,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,55.7,30.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CuRuSn2O4,CuRuSn2O4,trimetallic_oxide,3,"Cu, O, Ru, Sn",-1.95,0.12,0.55,0.432,0.254,good,2,0.5,0.5,4,25.625,2.7225,105.5,13.875,3.375,4.625,3.44,1.9,1.54,145,73,72,50,8,2.2,1.9,0.3000000000000002,138.0,9.25,27,10,0.125,0.375,0.0,0.25,0,0,0.0,True,True,False,True,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,39.4,47.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_VCrZnWO4,VCrZnWO4,multimetallic_oxide,4,"Cr, O, V, W, Zn",-3.3,0.03,1.22,0.356,0.344,excellent,3,0.5,0.5,5,22.875,2.6325,103.375,11.625,3.25,2.75,3.44,1.63,1.81,139,73,66,74,8,2.36,1.63,0.73,133.75,5.5,22,10,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,51.9,42.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_MnCuO4,MnCuO4,bimetallic_oxide,2,"Cu, Mn, O",-2.73,0.013,1.41,0.398,0.321,good,2,0.6666666666666666,0.3333333333333333,3,14.333333333333332,2.868333333333333,91.16666666666666,13.666666666666666,2.6666666666666665,2.5,3.44,1.55,1.89,128,73,55,29,8,1.9,1.55,0.3499999999999998,127.49999999999996,7.499999999999998,15,10,0.3333333333333333,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,71.4,36.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CuTa2O4,CuTa2O4,bimetallic_oxide,2,"Cu, O, Ta",-2.69,0.116,1.31,0.376,0.31,good,2,0.5714285714285714,0.4285714285714286,3,29.57142857142857,2.665714285714285,101.71428571428572,12.142857142857142,3.4285714285714284,2.2857142857142856,3.44,1.5,1.94,146,73,73,73,8,1.9,1.5,0.3999999999999999,140.0,5.333333333333332,13,10,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,42.7,32.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NbRuO2,NbRuO2,bimetallic_oxide,2,"Nb, O, Ru",-3.11,0.205,0.88,0.266,0.308,good,2,0.5,0.5,3,25.25,2.67,106.5,11.25,3.5,2.75,3.44,1.6,1.84,146,73,73,44,8,2.2,1.6,0.6000000000000001,140.0,5.5,11,7,0.0,0.5,0.0,0.0,0,0,0.0,False,True,False,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,50.1,21.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ag2TaO4,Ag2TaO4,bimetallic_oxide,2,"Ag, O, Ta",-3.28,0.009,1.64,0.278,0.177,excellent,3,0.5714285714285714,0.4285714285714286,3,28.428571428571427,2.731428571428572,103.71428571428572,13.0,3.4285714285714284,3.285714285714285,3.44,1.5,1.94,146,73,73,73,8,1.93,1.5,0.4299999999999999,144.66666666666666,7.666666666666665,13,10,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,49.9,43.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VPtSn2O4,VPtSn2O4,trimetallic_oxide,3,"O, Pt, Sn, V",-2.87,0.491,1.04,0.298,0.286,good,2,0.5,0.5,4,29.125,2.69875,106.875,13.375,3.5,4.0,3.44,1.63,1.81,145,73,72,78,8,2.28,1.63,0.6499999999999999,140.75,8.0,22,10,0.125,0.25,0.125,0.25,0,0,0.0,True,True,True,True,True,True,False,False,False,Rhombohedral,0,0,0,0,0,1,0,57.3,15.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Cr2RhOsO4,Cr2RhOsO4,trimetallic_oxide,3,"Cr, O, Os, Rh",-2.51,0.021,1.58,0.326,0.208,good,2,0.5,0.5,4,25.125,2.695,102.125,11.625,3.375,3.0,3.44,1.66,1.78,135,73,62,76,8,2.28,1.66,0.6199999999999999,131.25,6.0,19,8,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,16.4,46.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Mo2ReIrO4,Mo2ReIrO4,trimetallic_oxide,3,"Ir, Mo, O, Re",-2.93,0.051,1.48,0.358,0.15,good,2,0.5,0.5,4,33.5,2.7725,105.375,11.5,3.75,2.75,3.44,1.9,1.54,139,73,66,77,8,2.2,1.9,0.3000000000000002,137.75,5.5,17,7,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,5.0,43.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MoAuO3,MoAuO3,bimetallic_oxide,2,"Au, Mo, O",-2.49,0.076,1.0,0.34,0.291,good,2,0.6,0.4,3,29.0,3.004,100.4,13.0,3.4000000000000004,3.0,3.44,2.16,1.2799999999999998,144,73,71,79,8,2.54,2.16,0.3799999999999999,141.5,7.5,15,10,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,22.1,57.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_RhOsO3,RhOsO3,bimetallic_oxide,2,"O, Os, Rh",-3.13,0.288,0.6,0.346,0.352,good,2,0.6,0.4,3,29.0,2.96,97.6,13.0,3.4000000000000004,2.8000000000000003,3.44,2.2,1.2399999999999998,135,73,62,76,8,2.28,2.2,0.0799999999999996,134.5,7.0,14,8,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,69.0,51.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Co2CuHfO4,Co2CuHfO4,trimetallic_oxide,3,"Co, Cu, Hf, O",-2.74,0.001,0.64,0.225,0.282,good,2,0.5,0.5,4,23.375,2.59,103.625,12.125,3.25,3.25,3.44,1.3,2.14,159,73,86,72,8,1.9,1.3,0.5999999999999999,134.25,6.5,19,10,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,49.4,40.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_BiO2,BiO2,unary_metal_oxide,1,"Bi, O",-3.16,0.063,1.0,0.317,0.234,good,2,0.6666666666666666,0.3333333333333333,2,33.0,2.9666666666666663,96.33333333333331,15.666666666666666,3.333333333333333,3.333333333333333,3.44,2.02,1.42,143,73,70,83,8,2.02,2.02,0.0,142.99999999999997,9.999999999999998,10,10,0.0,0.0,0.3333333333333333,0.3333333333333333,0,0,0.0,False,False,True,False,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,36.3,29.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_Zn2ZrO4,Zn2ZrO4,bimetallic_oxide,2,"O, Zn, Zr",-1.64,0.086,0.99,0.43,0.239,good,2,0.5714285714285714,0.4285714285714286,3,18.85714285714285,2.627142857142857,102.85714285714286,13.142857142857142,3.0,3.1428571428571423,3.44,1.33,2.11,160,73,87,40,8,1.65,1.33,0.3199999999999998,142.66666666666666,7.333333333333332,12,10,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,7.6,16.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VBi2O4,VBi2O4,bimetallic_oxide,2,"Bi, O, V",-2.97,0.035,1.41,0.259,0.263,good,2,0.5714285714285714,0.4285714285714286,3,31.57142857142857,2.7757142857142854,101.71428571428572,14.142857142857142,3.4285714285714284,3.285714285714285,3.44,1.63,1.81,143,73,70,83,8,2.02,1.63,0.3900000000000001,139.99999999999997,7.666666666666665,13,10,0.1428571428571428,0.0,0.2857142857142857,0.2857142857142857,0,0,0.0,True,False,True,False,True,True,False,False,False,Cubic,1,0,0,0,0,0,0,71.2,32.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NbAlLa2O4,NbAlLa2O4,trimetallic_oxide,3,"Al, La, Nb, O",-2.95,0.109,1.76,0.359,0.4,excellent,3,0.5,0.5,4,25.0,2.39625,116.25,11.0,3.5,0.75,3.44,1.1,2.34,187,73,114,57,8,1.61,1.1,0.51,159.5,1.5,5,4,0.125,0.125,0.25,0.125,0,0,0.25,True,True,True,False,True,True,False,False,True,Rhombohedral,0,0,0,0,0,1,0,57.3,39.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_RhBiO3,RhBiO3,bimetallic_oxide,2,"Bi, O, Rh",-2.68,0.195,0.66,0.348,0.286,good,2,0.6,0.4,3,30.4,2.924,99.2,14.4,3.4000000000000004,3.6,3.44,2.02,1.42,143,73,70,83,8,2.28,2.02,0.2599999999999998,138.5,9.0,18,10,0.0,0.2,0.2,0.2,0,0,0.0,False,True,True,False,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,26.5,29.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_NiZn2O4,NiZn2O4,bimetallic_oxide,2,"Ni, O, Zn",-2.08,0.053,1.17,0.238,0.305,good,2,0.5714285714285714,0.4285714285714286,3,17.142857142857142,2.71,97.71428571428572,14.0,2.8571428571428568,4.0,3.44,1.65,1.79,134,73,61,30,8,1.91,1.65,0.26,130.66666666666666,9.333333333333332,18,10,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,37.2,33.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_V2PtO4,V2PtO4,bimetallic_oxide,2,"O, Pt, V",-3.3,0.038,1.84,0.173,0.239,excellent,3,0.5714285714285714,0.4285714285714286,3,22.285714285714285,2.7571428571428567,99.85714285714286,12.0,3.142857142857143,2.142857142857143,3.44,1.63,1.81,139,73,66,78,8,2.28,1.63,0.6499999999999999,135.66666666666666,4.999999999999999,12,9,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,20.2,17.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VMnMoPdO4,VMnMoPdO4,multimetallic_oxide,4,"Mn, Mo, O, Pd, V",-3.18,0.037,1.34,0.364,0.29,excellent,3,0.5,0.5,5,21.0,2.6625,103.625,11.5,3.25,2.875,3.44,1.55,1.89,139,73,66,46,8,2.2,1.55,0.6500000000000001,134.25,5.75,23,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,40.9,28.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_IrBi2O4,IrBi2O4,bimetallic_oxide,2,"Bi, Ir, O",-3.3,0.095,0.91,0.277,0.261,good,2,0.5714285714285714,0.4285714285714286,3,39.285714285714285,2.8571428571428568,102.0,14.714285714285714,3.714285714285714,3.8571428571428568,3.44,2.02,1.42,143,73,70,83,8,2.2,2.02,0.1800000000000001,140.66666666666663,8.999999999999998,17,10,0.0,0.0,0.4285714285714285,0.2857142857142857,0,0,0.0,False,False,True,True,False,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,50.5,36.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ti2RhBiO4,Ti2RhBiO4,trimetallic_oxide,3,"Bi, O, Rh, Ti",-2.03,0.066,1.01,0.448,0.212,good,2,0.5,0.5,4,25.5,2.6425,107.875,12.0,3.375,2.75,3.44,1.54,1.9,147,73,74,83,8,2.28,1.54,0.7399999999999998,142.75,5.5,20,10,0.25,0.125,0.125,0.125,0,0,0.0,True,True,True,False,True,True,False,False,False,Cubic,1,0,0,0,0,0,0,39.7,29.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_V2MoHfO4,V2MoHfO4,trimetallic_oxide,3,"Hf, Mo, O, V",-3.09,0.095,0.61,0.24,0.306,good,2,0.5,0.5,4,24.0,2.56,107.25,10.5,3.375,1.625,3.44,1.3,2.14,159,73,86,72,8,2.16,1.3,0.8600000000000001,141.5,3.25,10,5,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,31.5,62.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_FeCuO3,FeCuO3,bimetallic_oxide,2,"Cu, Fe, O",-1.88,0.05,0.93,0.361,0.204,good,2,0.6,0.4,3,15.8,2.81,94.6,13.4,2.8,3.2,3.44,1.83,1.61,128,73,55,29,8,1.9,1.83,0.0699999999999998,127.0,8.0,16,10,0.4,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,29.5,28.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_AgSnO2,AgSnO2,bimetallic_oxide,2,"Ag, O, Sn",-2.97,0.063,0.9,0.301,0.194,good,2,0.5,0.5,3,28.25,2.6925,108.75,14.25,3.5,5.0,3.44,1.93,1.51,145,73,72,50,8,1.96,1.93,0.03,144.5,10.0,20,10,0.0,0.5,0.0,0.25,0,0,0.0,False,True,False,True,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,80.9,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MnReO2,MnReO2,bimetallic_oxide,2,"Mn, O, Re",-2.98,0.061,0.77,0.392,0.335,good,2,0.5,0.5,3,29.0,2.5825,102.5,11.5,3.5,2.5,3.44,1.55,1.89,137,73,64,75,8,1.9,1.55,0.3499999999999998,132.0,5.0,10,5,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,27.5,59.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_AgAu2O4,AgAu2O4,bimetallic_oxide,2,"Ag, Au, O",-3.1,0.347,0.8,0.179,0.161,good,2,0.5714285714285714,0.4285714285714286,3,33.857142857142854,2.967142857142857,103.42857142857142,13.857142857142856,3.571428571428571,4.285714285714285,3.44,1.93,1.51,144,73,71,79,8,2.54,1.93,0.6100000000000001,143.99999999999997,9.999999999999998,20,10,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,23.8,35.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ce2O3,Ce2O3,unary_metal_oxide,1,"Ce, O",-2.78,0.033,1.71,0.433,0.358,good,2,0.6,0.4,2,28.000000000000004,2.512,116.6,10.8,3.6000000000000005,0.4,3.44,1.12,2.32,182,73,109,58,8,1.12,1.12,0.0,182.0,1.0,1,1,0.0,0.0,0.4,0.0,0,0,0.4,False,False,True,False,False,False,False,False,True,Tetragonal,0,1,0,0,0,0,0,42.1,9.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_NbHfTa2O4,NbHfTa2O4,trimetallic_oxide,3,"Hf, Nb, O, Ta",-2.87,0.235,1.41,0.299,0.353,good,2,0.5,0.5,4,36.375,2.4575,111.125,10.375,3.875,1.5,3.44,1.3,2.14,159,73,86,73,8,1.6,1.3,0.3,149.25,3.0,9,4,0.0,0.125,0.375,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,37.1,27.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_FeCu2O4,FeCu2O4,bimetallic_oxide,2,"Cu, Fe, O",-2.48,0.046,0.78,0.391,0.312,good,2,0.5714285714285714,0.4285714285714286,3,16.57142857142857,2.77,96.28571428571428,13.428571428571429,2.8571428571428568,3.714285714285714,3.44,1.83,1.61,128,73,55,29,8,1.9,1.83,0.0699999999999998,127.33333333333331,8.666666666666664,16,10,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,30.8,19.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ru2TaO4,Ru2TaO4,bimetallic_oxide,2,"O, Ru, Ta",-2.75,0.189,1.33,0.23,0.281,good,2,0.5714285714285714,0.4285714285714286,3,27.57142857142857,2.8085714285714283,100.85714285714286,12.142857142857142,3.4285714285714284,2.4285714285714284,3.44,1.5,1.94,146,73,73,73,8,2.2,1.5,0.7000000000000002,138.0,5.666666666666666,10,7,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,38.2,26.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_AgLaO3,AgLaO3,bimetallic_oxide,2,"Ag, La, O",-2.84,0.061,1.37,0.287,0.298,good,2,0.6,0.4,3,25.6,2.67,110.0,12.4,3.4000000000000004,2.2,3.44,1.1,2.34,187,73,114,57,8,1.93,1.1,0.8299999999999998,165.5,5.5,11,10,0.0,0.2,0.2,0.0,0,0,0.2,False,True,True,True,False,False,False,False,True,Rhombohedral,0,0,0,0,0,1,0,60.6,26.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CrFeMoO4,CrFeMoO4,trimetallic_oxide,3,"Cr, Fe, Mo, O",-3.6,0.009,1.47,0.333,0.287,excellent,3,0.5714285714285714,0.4285714285714286,4,17.714285714285715,2.7728571428571427,97.85714285714286,12.0,3.0,2.2857142857142856,3.44,1.66,1.78,139,73,66,42,8,2.16,1.66,0.5000000000000002,131.0,5.333333333333332,16,6,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,61.9,54.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Fe2NiOsO4,Fe2NiOsO4,trimetallic_oxide,3,"Fe, Ni, O, Os",-2.71,0.173,0.89,0.158,0.298,good,2,0.5,0.5,4,23.5,2.69125,100.375,12.25,3.25,3.25,3.44,1.83,1.61,135,73,62,76,8,2.2,1.83,0.3700000000000001,127.75,6.5,20,8,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,51.6,40.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_RhW2O4,RhW2O4,bimetallic_oxide,2,"O, Rh, W",-3.32,0.002,0.46,0.39,0.214,good,2,0.5714285714285714,0.4285714285714286,3,32.14285714285714,2.9657142857142853,100.57142857142856,12.142857142857142,3.571428571428571,2.2857142857142856,3.44,2.28,1.16,139,73,66,74,8,2.36,2.28,0.08,137.33333333333331,5.333333333333333,12,8,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,44.1,21.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VCuPtAuO4,VCuPtAuO4,multimetallic_oxide,4,"Au, Cu, O, Pt, V",-3.32,0.103,1.01,0.294,0.334,excellent,3,0.5,0.5,5,30.125,2.76375,104.625,12.625,3.5,4.0,3.44,1.63,1.81,144,73,71,79,8,2.54,1.63,0.91,136.25,8.0,32,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,26.4,29.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_ZnMoO3,ZnMoO3,bimetallic_oxide,2,"Mo, O, Zn",-2.39,0.067,0.71,0.133,0.205,good,2,0.6,0.4,3,19.2,2.826,98.4,13.2,3.0,3.0,3.44,1.65,1.79,139,73,66,42,8,2.16,1.65,0.5100000000000002,136.5,7.5,15,10,0.2,0.2,0.0,0.0,0,0,0.0,True,True,False,False,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,29.9,32.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_FeWAlO4,FeWAlO4,trimetallic_oxide,3,"Al, Fe, O, W",-2.19,0.06,1.57,0.226,0.36,good,2,0.5714285714285714,0.4285714285714286,4,20.71428571428571,2.794285714285714,96.42857142857144,13.0,3.0,1.4285714285714284,3.44,1.61,1.83,139,73,66,74,8,2.36,1.61,0.7499999999999998,127.66666666666666,3.333333333333333,10,6,0.2857142857142857,0.0,0.1428571428571428,0.1428571428571428,0,0,0.0,True,False,True,False,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,25.9,44.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CuAgO3,CuAgO3,bimetallic_oxide,2,"Ag, Cu, O",-2.75,0.235,0.96,0.237,0.314,good,2,0.6,0.4,3,20.0,2.83,98.2,14.0,3.0,4.0,3.44,1.9,1.54,144,73,71,47,8,1.93,1.9,0.03,136.0,10.0,20,10,0.2,0.2,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,67.0,36.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MnAg2O4,MnAg2O4,bimetallic_oxide,2,"Ag, Mn, O",-2.52,0.052,0.61,0.354,0.192,good,2,0.5714285714285714,0.4285714285714286,3,21.57142857142857,2.7385714285714284,101.0,13.285714285714285,3.1428571428571423,3.571428571428571,3.44,1.55,1.89,144,73,71,47,8,1.93,1.55,0.3799999999999999,138.33333333333331,8.333333333333332,15,10,0.1428571428571428,0.2857142857142857,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,48.7,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VPdO2,VPdO2,bimetallic_oxide,2,"O, Pd, V",-2.93,0.239,0.94,0.347,0.233,good,2,0.5,0.5,3,21.25,2.6775,104.25,11.75,3.25,3.25,3.44,1.63,1.81,137,73,64,46,8,2.2,1.63,0.5700000000000003,135.5,6.5,13,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,44.2,17.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_PdOsO4,PdOsO4,bimetallic_oxide,2,"O, Os, Pd",-2.76,0.059,0.58,0.492,0.271,good,2,0.6666666666666666,0.3333333333333333,3,25.666666666666664,3.0266666666666664,94.0,13.666666666666666,3.1666666666666665,2.6666666666666665,3.44,2.2,1.2399999999999998,137,73,64,76,8,2.2,2.2,0.0,135.99999999999997,7.999999999999998,16,10,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,15.7,31.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_ZrHf2O4,ZrHf2O4,bimetallic_oxide,2,"Hf, O, Zr",-3.36,0.03,0.8,0.408,0.36,excellent,3,0.5714285714285714,0.4285714285714286,3,30.85714285714285,2.527142857142857,110.0,10.857142857142856,3.571428571428571,0.8571428571428571,3.44,1.3,2.14,160,73,87,72,8,1.33,1.3,0.03,159.33333333333331,2.0,4,2,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,37.8,26.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_FeAuO3,FeAuO3,bimetallic_oxide,2,"Au, Fe, O",-3.01,0.005,1.46,0.246,0.276,good,2,0.6,0.4,3,25.8,2.938,97.8,13.4,3.2,3.2,3.44,1.83,1.61,144,73,71,79,8,2.54,1.83,0.71,135.0,8.0,16,10,0.2,0.0,0.2,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,41.4,44.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CoNbO2,CoNbO2,bimetallic_oxide,2,"Co, Nb, O",-3.49,0.001,0.68,0.362,0.308,excellent,3,0.5,0.5,3,21.0,2.59,104.25,11.5,3.25,2.75,3.44,1.6,1.84,146,73,73,41,8,1.88,1.6,0.2799999999999998,135.5,5.5,11,7,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,37.4,43.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Mn2CoZnO4,Mn2CoZnO4,trimetallic_oxide,3,"Co, Mn, O, Zn",-2.55,0.064,0.64,0.291,0.229,good,2,0.5,0.5,4,17.375,2.54875,100.625,12.375,3.0,3.375,3.44,1.55,1.89,134,73,61,30,8,1.88,1.55,0.3299999999999998,128.25,6.75,22,10,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,38.6,39.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_FeRhO3,FeRhO3,bimetallic_oxide,2,"Fe, O, Rh",-2.86,0.035,1.41,0.204,0.327,good,2,0.6,0.4,3,19.0,2.886,95.8,13.0,3.0,2.8000000000000003,3.44,1.83,1.61,134,73,61,45,8,2.28,1.83,0.4499999999999997,130.0,7.0,14,8,0.2,0.2,0.0,0.0,0,0,0.0,True,True,False,False,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,59.5,13.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CuRhOsO4,CuRhOsO4,trimetallic_oxide,3,"Cu, O, Os, Rh",-3.0,0.547,0.93,0.392,0.267,good,2,0.5714285714285714,0.4285714285714286,4,26.0,2.877142857142857,98.42857142857144,13.142857142857142,3.2857142857142856,3.4285714285714284,3.44,1.9,1.54,135,73,62,76,8,2.28,1.9,0.3799999999999999,132.33333333333331,7.999999999999999,24,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,35.0,56.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_CrPtO4,CrPtO4,bimetallic_oxide,2,"Cr, O, Pt",-2.61,0.071,0.74,0.306,0.278,good,2,0.6666666666666666,0.3333333333333333,3,22.33333333333333,2.95,93.16666666666666,13.333333333333332,3.0,2.333333333333333,3.44,1.66,1.78,139,73,66,78,8,2.28,1.66,0.6199999999999999,133.49999999999997,6.999999999999998,14,9,0.1666666666666666,0.0,0.1666666666666666,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,37.0,37.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_V2MoBiO4,V2MoBiO4,trimetallic_oxide,3,"Bi, Mo, O, V",-1.76,0.022,1.3,0.386,0.228,good,2,0.5,0.5,4,25.375,2.65,105.25,11.875,3.375,2.625,3.44,1.63,1.81,143,73,70,83,8,2.16,1.63,0.5300000000000002,137.5,5.25,18,10,0.25,0.125,0.125,0.125,0,0,0.0,True,True,True,False,True,True,False,False,False,Cubic,1,0,0,0,0,0,0,37.5,24.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_PdOsO3,PdOsO3,bimetallic_oxide,2,"O, Os, Pd",-2.14,0.218,0.38,0.309,0.254,good,2,0.6,0.4,3,29.200000000000003,2.944,98.2,13.2,3.4000000000000004,3.2,3.44,2.2,1.2399999999999998,137,73,64,76,8,2.2,2.2,0.0,136.0,8.0,16,10,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,45.4,51.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_TiHfSnBiO4,TiHfSnBiO4,multimetallic_oxide,4,"Bi, Hf, O, Sn, Ti",-3.0,0.027,1.22,0.377,0.237,good,2,0.5,0.5,5,32.375,2.5725,110.75,12.625,3.625,3.0,3.44,1.3,2.14,159,73,86,83,8,2.02,1.3,0.72,148.5,6.0,24,10,0.125,0.125,0.25,0.25,0,0,0.0,True,True,True,False,True,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,31.1,42.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy
oxide_Pd2OsO4,Pd2OsO4,bimetallic_oxide,2,"O, Os, Pd",-3.28,0.044,1.05,0.283,0.235,excellent,3,0.5714285714285714,0.4285714285714286,3,28.57142857142857,2.9085714285714284,100.14285714285714,13.142857142857142,3.4285714285714284,3.714285714285714,3.44,2.2,1.2399999999999998,137,73,64,76,8,2.2,2.2,0.0,136.33333333333331,8.666666666666664,16,10,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,37.2,26.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_RhBiO2,RhBiO2,bimetallic_oxide,2,"Bi, O, Rh",-2.83,0.148,1.0,0.17,0.256,good,2,0.5,0.5,3,36.0,2.795,105.75,14.0,3.75,4.5,3.44,2.02,1.42,143,73,70,83,8,2.28,2.02,0.2599999999999998,138.5,9.0,18,10,0.0,0.25,0.25,0.25,0,0,0.0,False,True,True,False,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,29.9,32.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VBiO4,VBiO4,bimetallic_oxide,2,"Bi, O, V",-2.66,0.646,1.01,0.22,0.276,good,2,0.6666666666666666,0.3333333333333333,3,23.0,2.9016666666666664,94.83333333333331,14.0,3.0,2.1666666666666665,3.44,1.63,1.81,143,73,70,83,8,2.02,1.63,0.3900000000000001,138.49999999999997,6.499999999999999,13,10,0.1666666666666666,0.0,0.1666666666666666,0.1666666666666666,0,0,0.0,True,False,True,False,True,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,63.0,22.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Ni2PdBiO4,Ni2PdBiO4,trimetallic_oxide,3,"Bi, Ni, O, Pd",-3.36,0.629,1.25,0.224,0.2,excellent,3,0.5,0.5,4,27.125,2.725,102.5,13.625,3.375,4.5,3.44,1.91,1.53,143,73,70,83,8,2.2,1.91,0.2900000000000002,132.0,9.0,28,10,0.25,0.125,0.125,0.125,0,0,0.0,True,True,True,True,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,36.1,24.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_RuIrO3,RuIrO3,bimetallic_oxide,2,"Ir, O, Ru",-3.09,0.677,0.79,0.144,0.268,good,2,0.6,0.4,3,29.0,2.944,97.8,13.0,3.4000000000000004,2.8000000000000003,3.44,2.2,1.2399999999999998,136,73,63,77,8,2.2,2.2,0.0,135.0,7.0,14,7,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,32.5,27.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_MoTaOs2O4,MoTaOs2O4,trimetallic_oxide,3,"Mo, O, Os, Ta",-2.98,0.35,0.96,0.375,0.268,good,2,0.5,0.5,4,37.375,2.7275,105.875,11.375,3.875,2.5,3.44,1.5,1.94,146,73,73,76,8,2.2,1.5,0.7000000000000002,138.75,5.0,14,6,0.0,0.125,0.375,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,14.1,38.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Ru2AgO4,Ru2AgO4,bimetallic_oxide,2,"Ag, O, Ru",-2.66,0.061,1.34,0.254,0.202,good,2,0.5714285714285714,0.4285714285714286,3,23.85714285714285,2.87,100.57142857142856,13.0,3.2857142857142856,3.4285714285714284,3.44,1.93,1.51,144,73,71,47,8,2.2,1.93,0.2700000000000002,137.33333333333331,7.999999999999998,17,10,0.0,0.4285714285714285,0.0,0.0,0,0,0.0,False,True,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,42.8,27.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_V2ZrMoO4,V2ZrMoO4,trimetallic_oxide,3,"Mo, O, V, Zr",-3.26,0.065,1.28,0.36,0.318,excellent,3,0.5,0.5,4,20.0,2.56375,107.375,10.5,3.25,1.625,3.44,1.33,2.11,160,73,87,42,8,2.16,1.33,0.8300000000000001,141.75,3.25,10,5,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,52.6,42.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiIrO2,TiIrO2,bimetallic_oxide,2,"Ir, O, Ti",-3.23,0.015,1.19,0.302,0.338,excellent,3,0.5,0.5,3,28.75,2.655,107.25,11.25,3.5,2.25,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,141.5,4.5,9,7,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,41.0,49.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_ZnTa2O4,ZnTa2O4,bimetallic_oxide,2,"O, Ta, Zn",-2.81,0.024,0.86,0.167,0.284,good,2,0.5714285714285714,0.4285714285714286,3,29.714285714285715,2.63,102.57142857142856,12.285714285714285,3.4285714285714284,2.2857142857142856,3.44,1.5,1.94,146,73,73,73,8,1.65,1.5,0.1499999999999999,142.0,5.333333333333332,13,10,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,44.2,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Cu2RuAgO4,Cu2RuAgO4,trimetallic_oxide,3,"Ag, Cu, O, Ru",-2.4,0.273,0.79,0.267,0.194,good,2,0.5,0.5,4,22.625,2.71125,103.25,13.125,3.25,4.625,3.44,1.9,1.54,144,73,71,47,8,2.2,1.9,0.3000000000000002,133.5,9.25,27,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,39.3,28.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_FeZrOsO4,FeZrOsO4,trimetallic_oxide,3,"Fe, O, Os, Zr",-2.85,0.016,1.4,0.339,0.339,good,2,0.5714285714285714,0.4285714285714286,4,24.85714285714285,2.731428571428572,101.85714285714286,12.0,3.2857142857142856,2.0,3.44,1.33,2.11,160,73,87,76,8,2.2,1.33,0.8700000000000001,140.33333333333331,4.666666666666666,14,6,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,34.0,27.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiZnIrO4,TiZnIrO4,trimetallic_oxide,3,"Ir, O, Ti, Zn",-2.84,0.006,1.68,0.265,0.406,good,2,0.5714285714285714,0.4285714285714286,4,23.0,2.7357142857142853,101.28571428571428,12.714285714285714,3.142857142857143,2.714285714285714,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,139.0,6.333333333333332,19,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,14.3,31.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MnZnAg2O4,MnZnAg2O4,trimetallic_oxide,3,"Ag, Mn, O, Zn",-2.72,0.152,0.44,0.224,0.294,good,2,0.5,0.5,4,22.625,2.6025,105.125,13.125,3.25,4.375,3.44,1.55,1.89,144,73,71,47,8,1.93,1.55,0.3799999999999999,137.25,8.75,25,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,51.6,40.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiCuIrO4,TiCuIrO4,trimetallic_oxide,3,"Cu, Ir, O, Ti",-2.76,0.069,1.02,0.288,0.404,good,2,0.5714285714285714,0.4285714285714286,4,22.857142857142858,2.771428571428572,100.42857142857144,12.571428571428571,3.142857142857143,2.714285714285714,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,137.0,6.333333333333332,19,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,82.3,41.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Zr2AuAlO4,Zr2AuAlO4,trimetallic_oxide,3,"Al, Au, O, Zr",-3.0,0.038,1.18,0.394,0.375,good,2,0.5,0.5,4,25.5,2.57125,109.25,12.0,3.375,1.75,3.44,1.33,2.11,160,73,87,79,8,2.54,1.33,1.21,145.5,3.5,12,10,0.125,0.25,0.125,0.125,0,0,0.0,True,True,True,True,True,True,False,False,False,Rhombohedral,0,0,0,0,0,1,0,40.9,17.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_MnSnCe2O4,MnSnCe2O4,trimetallic_oxide,3,"Ce, Mn, O, Sn",-2.74,0.025,0.9,0.334,0.324,good,2,0.5,0.5,4,27.875,2.43875,116.0,11.375,3.625,2.125,3.44,1.12,2.32,182,73,109,58,8,1.96,1.12,0.8399999999999999,159.0,4.25,16,10,0.125,0.125,0.25,0.125,0,0,0.25,True,True,True,False,False,True,False,False,True,Monoclinic,0,0,0,0,1,0,0,48.3,23.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_ZnZrO2,ZnZrO2,bimetallic_oxide,2,"O, Zn, Zr",-2.5,0.385,1.14,0.464,0.279,good,2,0.5,0.5,3,21.5,2.465,110.0,12.0,3.25,3.0,3.44,1.33,2.11,160,73,87,40,8,1.65,1.33,0.3199999999999998,147.0,6.0,12,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,48.2,36.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CrNbO4,CrNbO4,bimetallic_oxide,2,"Cr, Nb, O",-2.88,0.268,1.44,0.31,0.205,good,2,0.6666666666666666,0.3333333333333333,3,16.166666666666664,2.8366666666666664,94.33333333333331,12.5,2.833333333333333,1.5,3.44,1.6,1.84,146,73,73,41,8,1.66,1.6,0.0599999999999998,136.99999999999997,4.499999999999999,9,5,0.1666666666666666,0.1666666666666666,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,53.2,30.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_ZnIr2O4,ZnIr2O4,bimetallic_oxide,2,"Ir, O, Zn",-2.88,0.05,1.54,0.302,0.37,good,2,0.5714285714285714,0.4285714285714286,3,30.857142857142858,2.83,99.71428571428572,13.428571428571429,3.4285714285714284,3.4285714285714284,3.44,1.65,1.79,136,73,63,77,8,2.2,1.65,0.5500000000000003,135.33333333333331,7.999999999999998,17,10,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,66.1,27.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_TiFeTa2O4,TiFeTa2O4,trimetallic_oxide,3,"Fe, O, Ta, Ti",-3.34,0.198,1.3,0.314,0.317,excellent,3,0.5,0.5,4,28.25,2.51625,107.125,10.75,3.5,1.75,3.44,1.5,1.94,147,73,74,73,8,1.83,1.5,0.33,141.25,3.5,11,6,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,74.1,44.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Mo2TaO4,Mo2TaO4,bimetallic_oxide,2,"Mo, O, Ta",-2.45,0.327,1.14,0.495,0.379,good,2,0.5714285714285714,0.4285714285714286,3,27.0,2.7971428571428567,102.28571428571428,11.571428571428571,3.4285714285714284,1.857142857142857,3.44,1.5,1.94,146,73,73,73,8,2.16,1.5,0.6600000000000001,141.33333333333331,4.333333333333332,8,5,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,25.8,34.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_ZrMoOsO4,ZrMoOsO4,trimetallic_oxide,3,"Mo, O, Os, Zr",-3.24,0.098,0.78,0.266,0.361,good,2,0.5714285714285714,0.4285714285714286,4,27.14285714285714,2.7785714285714285,103.71428571428572,11.714285714285714,3.4285714285714284,1.857142857142857,3.44,1.33,2.11,160,73,87,76,8,2.2,1.33,0.8700000000000001,144.66666666666663,4.333333333333333,13,6,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,47.4,6.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Zr2WReO4,Zr2WReO4,trimetallic_oxide,3,"O, Re, W, Zr",-3.15,0.082,0.82,0.366,0.351,good,2,0.5,0.5,4,32.625,2.585,111.0,10.625,3.75,1.625,3.44,1.33,2.11,160,73,87,75,8,2.36,1.33,1.0299999999999998,149.0,3.25,11,5,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,27.9,19.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_FeCoO4,FeCoO4,bimetallic_oxide,2,"Co, Fe, O",-3.69,0.008,1.07,0.202,0.357,excellent,3,0.6666666666666666,0.3333333333333333,3,14.166666666666666,2.911666666666666,90.5,13.5,2.6666666666666665,2.1666666666666665,3.44,1.83,1.61,126,73,53,27,8,1.88,1.83,0.0499999999999998,125.5,6.499999999999998,13,7,0.3333333333333333,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,30.8,34.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_Fe2PdOsO4,Fe2PdOsO4,trimetallic_oxide,3,"Fe, O, Os, Pd",-3.19,0.161,1.39,0.279,0.256,excellent,3,0.5,0.5,4,25.75,2.7275,102.0,12.25,3.375,3.5,3.44,1.83,1.61,137,73,64,76,8,2.2,1.83,0.3700000000000001,131.0,7.0,22,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,21.2,7.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_TiRhO2,TiRhO2,bimetallic_oxide,2,"O, Rh, Ti",-2.81,0.091,0.72,0.412,0.314,good,2,0.5,0.5,3,20.75,2.675,106.75,11.25,3.25,2.5,3.44,1.54,1.9,147,73,74,45,8,2.28,1.54,0.7399999999999998,140.5,5.0,10,8,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,19.3,14.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CoNiCu2O4,CoNiCu2O4,trimetallic_oxide,3,"Co, Cu, Ni, O",-3.08,0.084,1.12,0.313,0.253,good,2,0.5,0.5,4,18.125,2.66875,99.625,13.125,3.0,4.375,3.44,1.88,1.56,128,73,55,29,8,1.91,1.88,0.03,126.25,8.75,25,10,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,20.5,35.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Pd2AlO4,Pd2AlO4,bimetallic_oxide,2,"Al, O, Pd",-3.92,0.018,0.97,0.334,0.259,excellent,3,0.5714285714285714,0.4285714285714286,3,19.57142857142857,2.8242857142857143,97.71428571428572,13.857142857142856,3.0,2.8571428571428568,3.44,1.61,1.83,137,73,64,46,8,2.2,1.61,0.5900000000000001,130.66666666666663,6.666666666666665,10,10,0.1428571428571428,0.2857142857142857,0.0,0.1428571428571428,0,0,0.0,True,True,False,True,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,29.7,36.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_VFeBi2O4,VFeBi2O4,trimetallic_oxide,3,"Bi, Fe, O, V",-2.27,0.07,1.02,0.377,0.264,good,2,0.5,0.5,4,30.875,2.6575,104.75,13.375,3.5,3.625,3.44,1.63,1.81,143,73,70,83,8,2.02,1.63,0.3900000000000001,136.5,7.25,19,10,0.25,0.0,0.25,0.25,0,0,0.0,True,False,True,False,True,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,55.6,22.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Ni2ZnSnO4,Ni2ZnSnO4,trimetallic_oxide,3,"Ni, O, Sn, Zn",-2.78,0.118,1.4,0.501,0.199,good,2,0.5,0.5,4,21.0,2.64875,102.375,13.75,3.125,4.5,3.44,1.65,1.79,145,73,72,50,8,1.96,1.65,0.31,131.75,9.0,28,10,0.375,0.125,0.0,0.125,0,0,0.0,True,True,False,True,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,22.6,30.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_VRuOs2O4,VRuOs2O4,trimetallic_oxide,3,"O, Os, Ru, V",-3.06,0.193,1.62,0.307,0.195,excellent,3,0.5,0.5,4,31.375,2.74875,103.75,11.625,3.625,2.75,3.44,1.63,1.81,135,73,62,76,8,2.2,1.63,0.5700000000000003,134.5,5.5,16,7,0.125,0.125,0.25,0.0,0,0,0.0,True,True,True,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,19.5,27.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Pt2O3,Pt2O3,unary_metal_oxide,1,"O, Pt",-3.75,0.567,1.04,0.364,0.235,excellent,3,0.6,0.4,2,36.0,2.976,99.4,13.6,3.6000000000000005,3.6,3.44,2.28,1.16,139,73,66,78,8,2.28,2.28,0.0,139.0,9.0,9,9,0.0,0.0,0.4,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,49.9,23.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22
oxide_TiSnO2,TiSnO2,bimetallic_oxide,2,"O, Sn, Ti",-2.37,0.003,0.94,0.308,0.301,good,2,0.5,0.5,3,22.0,2.595,109.5,12.5,3.25,3.0,3.44,1.54,1.9,147,73,74,50,8,1.96,1.54,0.4199999999999999,146.0,6.0,12,10,0.25,0.25,0.0,0.25,0,0,0.0,True,True,False,False,True,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,18.5,23.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures
oxide_CuOsAu2O4,CuOsAu2O4,trimetallic_oxide,3,"Au, Cu, O, Os",-3.55,0.162,1.38,0.199,0.269,excellent,3,0.5,0.5,4,36.875,2.8675,105.375,13.125,3.75,4.5,3.44,1.9,1.54,144,73,71,79,8,2.54,1.9,0.6400000000000001,137.75,9.0,26,10,0.125,0.0,0.375,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,49.6,40.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP
oxide_Hf2IrO4,Hf2IrO4,bimetallic_oxide,2,"Hf, Ir, O",-3.28,0.02,1.22,0.308,0.31,excellent,3,0.5714285714285714,0.4285714285714286,3,36.14285714285714,2.6514285714285712,106.57142857142856,11.571428571428571,3.714285714285714,1.5714285714285714,3.44,1.3,2.14,159,73,86,77,8,2.2,1.3,0.9000000000000001,151.33333333333331,3.666666666666666,9,7,0.0,0.0,0.4285714285714285,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,47.8,50.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures