Question: Given a valence band maximum (VBM) of 4.3247 and a band alignment offset of -0.18972361881771116, determine the total optimized energy.

In a tabular data structure, locate the cells that meet the requirements.

Given a valence band maximum (VBM) of {} and a band alignment offset of {}, determine the total optimized energy.


Question: What axial distortion value is reported for the compound [Pc2Dy]TBA in the LnPc2 chemical family?

In a tabular data structure, locate the cells that meet the requirements.

What axial distortion value is reported for the compound {} in the {} chemical family?


Question: Find the photocatalytic spillage metric for the material with job ID JVASP-76525 and magnetic moment 0.0?

In a tabular data structure, locate the cells that meet the requirements.

Find the photocatalytic spillage metric for the material with job ID {} and magnetic moment {}?


Question: Determine the tertiary metal’s presence (M3) when the primary metal is W, argon partial pressure (Par) is 0.9, and data source type is Literature.

In a tabular data structure, locate the cells that meet the requirements.

Determine the tertiary metal’s presence (M3) when the primary metal is {}, argon partial pressure (Par) is {}, and data source type is {}.


Question: Which surfactant type is used with a solvent volume percentage of 14.0%?

In a tabular data structure, locate the cells that meet the requirements.

Which surfactant type is used with a solvent volume percentage of {}%?


Question: Find the total magnetization for the material where the exfoliation energy per atom is 0.12851741000000017 and the bandgap is 0.2086000000000005?

In a tabular data structure, locate the cells that meet the requirements.

Find the total magnetization for the material where the exfoliation energy per atom is {} and the bandgap is {}?


Question: What is the specific magnetic moment (A m²/kg) for sentence 138 in composition Pr_58Fe_24Al_18) under a magnetic flux density of 358.0 mT?

In a tabular data structure, locate the cells that meet the requirements.

What is the specific magnetic moment (A m²/kg) for sentence {} in composition {} under a magnetic flux density of {} mT?


Question: Given a Goldschmidt TF ionic contribution of 0.832210288627, what is the thermal octahedral_factor_ionic ratio?

In a tabular data structure, locate the cells that meet the requirements.

Given a Goldschmidt TF ionic contribution of {}, what is the thermal octahedral_factor_ionic ratio?


Question: Identify the tertiary cation molar percentage for preparation number 1.0 with a COₓ selectivity of 53.8.

In a tabular data structure, locate the cells that meet the requirements.

Identify the tertiary cation molar percentage for preparation number {} with a COₓ selectivity of {}.


Question: Which Metal 2 component (M2) is paired with Temp 900.0℃ and Support MgO to achieve 8.8% C₂ selectivity?

In a tabular data structure, locate the cells that meet the requirements.

Which Metal 2 component (M2) is paired with Temp {}℃ and Support {} to achieve {}% C₂ selectivity?


Question: Which primary element B is present in compounds with a molar ratio of A as 0.322?

In a tabular data structure, locate the cells that meet the requirements.

Which primary element B is present in compounds with a molar ratio of A as {}?


Question: What is the density of element B (ρb) for materials with RH2 = 554.7 µmol h-1 g-1 and molar mass (M) = 238.31 g/mol?

In a tabular data structure, locate the cells that meet the requirements.

What is the density of element B (ρb) for materials with RH2 = {} µmol h-1 g-1 and molar mass (M) = {} g/mol?


Question: What is the energy after DFT corrections for the material located at extra/batch-3000/Ac/Ac/xxx_02a-00_agm004141649_spg227?

In a tabular data structure, locate the cells that meet the requirements.

What is the energy after DFT corrections for the material located at {}?


Question: Identify the antibiotic dosage (mg/L) used for surface area 180.41 m²/g, pore volume 0.32 cm³/g, and degradation efficiency 61.0%.

Surface area (m2/g)
Pore Volume (cm3/g)
Degradation efficiency (%)
Antibiotic dosage (mg/L)

In a tabular data structure, locate the cells that meet the requirements.

Identify the antibiotic dosage (mg/L) used for surface area {} m²/g, pore volume {} cm³/g, and degradation efficiency {}%.


Question: Determine the formation energy (e_form) for the material with stability (e_hull) 0.019272106249998 and magnetic moment (mu_b) 0.0.

In a tabular data structure, locate the cells that meet the requirements.

Determine the formation energy (e_form) for the material with stability (e_hull) {} and magnetic moment (mu_b) {}.


Question: Determine the calcination temperature (CT) required for the molecular formula ZnTiO3 to achieve a specific surface area of 1.05 m²/g.

Molecular formulas
SSA (m2 g -1 )
CT (℃)

In a tabular data structure, locate the cells that meet the requirements.

Determine the calcination temperature (CT) required for the molecular formula {} to achieve a specific surface area of {} m²/g.


Question: What is the statistical correlation coefficient (R²) for a molecule with SMILES_relaxed structure O and a dipole moment (mu) of -0.54667200640302?

In a tabular data structure, locate the cells that meet the requirements.

What is the statistical correlation coefficient (R²) for a molecule with SMILES_relaxed structure {} and a dipole moment (mu) of {}?


Question: What is the largest cavity diameter for an MOF with maximum CO₂ adsorption capacity of 7.99082?

In a tabular data structure, locate the cells that meet the requirements.

What is the largest cavity diameter for an MOF with maximum CO₂ adsorption capacity of {}?


Question: Find the number of atoms in the unit cell for materials with space group symbol Pcca?

In a tabular data structure, locate the cells that meet the requirements.

Find the number of atoms in the unit cell for materials with space group symbol {}?


Question: What is the light intensity (mW/cm²) used for the organic compound beta-blocker atenolol?

In a tabular data structure, locate the cells that meet the requirements.

What is the light intensity (mW/cm²) used for the organic compound {}?


Question: What is the hydrogen production rate (RH2) for the photocatalyst with molecular formula Sr0.9Bi0.1Ti0.9Fe0.1O3?

In a tabular data structure, locate the cells that meet the requirements.

What is the hydrogen production rate (RH2) for the photocatalyst with molecular formula {}?


Question: Which primary anion X is present in materials with a surface area of 49.26 m²/g?

In a tabular data structure, locate the cells that meet the requirements.

Which primary anion X is present in materials with a surface area of {} m²/g?


Question: At what temperature in Celsius (°C) is the magnetization 300.0 emu/cm³ observed?

In a tabular data structure, locate the cells that meet the requirements.

At what temperature in Celsius (°C) is the magnetization {} emu/cm³ observed?


Question: What is the standard deviation of inertial shape factor (inertial_shape_factor_std_0) for SMILES BrCCCCBr?

In a tabular data structure, locate the cells that meet the requirements.

What is the standard deviation of inertial shape factor (inertial_shape_factor_std_0) for SMILES {}?


Question: For experiments using UiO-66-Cr CAT as the photocatalyst, MOF Type FUNC, and phase Liquid, what is the total product yield (mmol/g)?

In a tabular data structure, locate the cells that meet the requirements.

For experiments using {} as the photocatalyst, MOF Type {}, and phase {}, what is the total product yield (mmol/g)?


Question: Which organic compound has an initial concentration of 0.43 mg/L under pH 7.7 and temperature 23°C?

In a tabular data structure, locate the cells that meet the requirements.

Which organic compound has an initial concentration of {} mg/L under pH {} and temperature {}°C?


Question: Which calcium ion concentration correlates with a synthesis time of 8 min 40 sec minutes?

In a tabular data structure, locate the cells that meet the requirements.

Which calcium ion concentration correlates with a synthesis time of {} minutes?


Question: What is the unique identifier for the material composed of Bi1Pb1Sr2Y0.4Ca0.6Cu2O8 and exhibiting a Tc of 79.5?

In a tabular data structure, locate the cells that meet the requirements.

What is the unique identifier for the material composed of {} and exhibiting a Tc of {}?


Question: Report the X site element for a material where the primary A site is Ba, tertiary A site is Pr, and formation energy is -1.37296125271 eV/atom.

A site #1
A site #3
formation_energy (eV/atom)
X site

In a tabular data structure, locate the cells that meet the requirements.

Report the X site element for a material where the primary A site is {}, tertiary A site is {}, and formation energy is {} eV/atom.


Question: What surface energy values are measured for the material Ti3O5?

In a tabular data structure, locate the cells that meet the requirements.

What surface energy values are measured for the material {}?


Question: What is the nanostructuring status (0=no, 1=yes) of a Carbon Monoxide Dehydrogenase from Carboxydothermus hydrogenoformans catalyst published in 2007.0 with Coulombic efficiency above 100.0%?

Catalyst label
Year
C.E. %
Nanostructuring

In a tabular data structure, locate the cells that meet the requirements.

What is the nanostructuring status (0=no, 1=yes) of a {} catalyst published in {} with Coulombic efficiency above {}%?


Question: Report the exfoliation energy per atom of the material where the total magnetization is -0.0 and the bandgap is 0.9814000000000004.

In a tabular data structure, locate the cells that meet the requirements.

Report the exfoliation energy per atom of the material where the total magnetization is {} and the bandgap is {}.


Question: What is the pore limiting diameter of an MOF with a void fraction of 0.67373?

In a tabular data structure, locate the cells that meet the requirements.

What is the pore limiting diameter of an MOF with a void fraction of {}?


Question: What is the surface energy (surf_en) of the material with the chemical formula BaGaSb?

In a tabular data structure, locate the cells that meet the requirements.

What is the surface energy (surf_en) of the material with the chemical formula {}?


Question: Identify the perovskite with a similarity score of SrFeO3.

In a tabular data structure, locate the cells that meet the requirements.

Identify the perovskite with a similarity score of {}.


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material BeTe and having a Fermi energy level of -2.48784608?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: Determine the final simulation energy for the surface structure named Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Determine the final simulation energy for the surface structure named {}.


Question: Is the lanthanide ion in compound [Pc2Tb]TBA:[Pc2Y]TBA = 1/4 classified as a Kramers ion?

In a tabular data structure, locate the cells that meet the requirements.

Is the lanthanide ion in compound {} classified as a Kramers ion?


Question: What is the formation energy (e_form) of the compound with ID mp-10004?

In a tabular data structure, locate the cells that meet the requirements.

What is the formation energy (e_form) of the compound with ID {}?


Question: Which space group does the material with Materials Project ID mp-1175065 belong to?

{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P1', 'number': 1, 'point_group': '1', 'crystal_system': 'triclinic', 'hall': 'P 1'}

In a tabular data structure, locate the cells that meet the requirements.

Which space group does the material with Materials Project ID {} belong to?


Question: What is the unique entry ID for the material with bulk energy 5.1992 and formation energy 1.19343?

In a tabular data structure, locate the cells that meet the requirements.

What is the unique entry ID for the material with bulk energy {} and formation energy {}?


Question: What is the elastic tensor for a material with space group symbol P4/nmm and elemental search tags -As-Cu-Si-Ti?

In a tabular data structure, locate the cells that meet the requirements.

What is the elastic tensor for a material with space group symbol {} and elemental search tags {}?


Question: What is the ID of the superconducting material with formula Nb1Re3 and Tc 5.27?

In a tabular data structure, locate the cells that meet the requirements.

What is the ID of the superconducting material with formula {} and Tc {}?


Question: Calculate the ethylene yield for a catalyst with M4 element none, support BaO, and CO yield 0.5%?

In a tabular data structure, locate the cells that meet the requirements.

Calculate the ethylene yield for a catalyst with M4 element {}, support {}, and CO yield {}%?


Question: What is the main product of the reaction type methanation when using the catalyst 6%NiPt(99:1)/Al2O3?

In a tabular data structure, locate the cells that meet the requirements.

What is the main product of the reaction type {} when using the catalyst {}?


Question: Which material ID corresponds to a compound with stress tensor [[1.0477145, -0.0011503, 0.00031971], [-0.00115036, 1.0501072, -0.00353435], [0.00031971, -0.00353419, 1.0485927]] and atoms structure {'lattice_mat': [[7.64557408, 0.0, -2.48834047], [-1.28237756, 9.95473208, -3.94017936], [0.27247911, 0.29233583, 13.82711863]], 'coords': [[0.61415686, 0.94772629, 0.76691603], [0.15275917, 0.94772629, 0.76691603], [0.38584314000000003, 0.05227371, 0.23308397], [0.8472408300000001, 0.05227371, 0.23308397], [0.59848997, 0.53478642, 0.70596353], [0.10747356, 0.53478642, 0.70596353], [0.40151003, 0.46521358, 0.29403647], [0.89252644, 0.46521358, 0.29403647], [0.98511087, 0.8123564999999999, 0.97022175], [0.01488913, 0.1876435, 0.02977825], [0.86884047, 0.25491356, 0.73768095], [0.13115953, 0.74508644, 0.26231905], [0.7605112900000001, 0.69893879, 0.52102358], [0.23948871, 0.30106121, 0.47897642], [0.49059039, 0.80625504, 0.98118178], [0.50940961, 0.19374496, 0.01881822], [0.74876169, 0.5, 1.0], [0.25123831, 0.5, 0.0], [0.5, 0.0, 0.5], [0.0, 0.0, 0.5], [0.73616242, 0.30810759, 0.47232484], [0.26383758, 0.69189241, 0.52767516], [0.62973147, 0.75214693, 0.25946293], [0.37026853, 0.24785307, 0.74053707], [0.9269926700000001, 0.52933145, 0.85398434], [0.07300733, 0.47066855, 0.14601566], [0.82001701, 0.97492931, 0.64003502], [0.17998299, 0.02507069, 0.35996498], [0.74142217, 0.0, 0.0], [0.25857783, 1.0, 1.0]], 'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'In', 'In', 'In', 'In', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'], 'abc': [8.040309, 10.782679, 13.832894], 'angles': [110.3709, 106.8953, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}?

In a tabular data structure, locate the cells that meet the requirements.

Which material ID corresponds to a compound with stress tensor {} and atoms structure {}?


Question: Retrieve the chemical composition formula for the material with ID 6607 and a recorded Tc of 1.09.

In a tabular data structure, locate the cells that meet the requirements.

Retrieve the chemical composition formula for the material with ID {} and a recorded Tc of {}.


Question: Which material family does the catalyst Carbon Monoxide Dehydrogenase from Moorella thermoacetica belong to?

In a tabular data structure, locate the cells that meet the requirements.

Which material family does the catalyst {} belong to?


Question: Which primary anion X is present in materials with a surface area of 131.0 m²/g?

In a tabular data structure, locate the cells that meet the requirements.

Which primary anion X is present in materials with a surface area of {} m²/g?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaGaSb and having a surface conduction band minimum (surf_cbm) of 0.664?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: Determine the shear modulus resistance of material Nb4CoSi:

In a tabular data structure, locate the cells that meet the requirements.

Determine the shear modulus resistance of material {}:


Question: What is the spectrolimited efficiency (SLME) for materials with spg_symbol P2_1/m and job identifier JVASP-76525?

In a tabular data structure, locate the cells that meet the requirements.

What is the spectrolimited efficiency (SLME) for materials with spg_symbol {} and job identifier {}?


Question: What is the formula_energy value associated with material ID 1197?

In a tabular data structure, locate the cells that meet the requirements.

What is the formula_energy value associated with material ID {}?


Question: What substrate(s) are used in the reaction catalyzed by "17%NiFe(3:1)/Al2O3Active" titled catalyst?

17%NiFe(3:1)/Al2O3Active

In a tabular data structure, locate the cells that meet the requirements.

What substrate(s) are used in the reaction catalyzed by "{}" titled catalyst?


Question: What oxygen partial pressure is required to achieve a CH₄ conversion of 6.8 at a contact time of 0.04?

In a tabular data structure, locate the cells that meet the requirements.

What oxygen partial pressure is required to achieve a CH₄ conversion of {} at a contact time of {}?


Question: For a Ni composition of 0.6 and Ca composition of 0.4, determine J.uAcm2_0.63_initialCA.

In a tabular data structure, locate the cells that meet the requirements.

For a Ni composition of {} and Ca composition of {}, determine J.uAcm2_0.63_initialCA.


Question: Which bulk formula corresponds to job identifier JVASP-14603 after achieving chemical potential -3.08603175?

In a tabular data structure, locate the cells that meet the requirements.

Which bulk formula corresponds to job identifier {} after achieving chemical potential {}?


Question: What is the lanthanide ion concentration in solution for the compound with CIF filename 7105466.cif and publication year 2010?

In a tabular data structure, locate the cells that meet the requirements.

What is the lanthanide ion concentration in solution for the compound with CIF filename {} and publication year {}?


Question: What is the tertiary element in the B site of a compound with a primary A site element of Ba, an anion element of O, and an energy above hull of 94.5062097102 meV/atom?

A site #1
X site
energy_above_hull (meV/atom)
B site #3

In a tabular data structure, locate the cells that meet the requirements.

What is the tertiary element in the B site of a compound with a primary A site element of {}, an anion element of {}, and an energy above hull of {} meV/atom?


Question: Does the p-metal/(hydro)oxide material family catalyst labeled Electrodeposited Sn exhibit surface strain? (0=no, 1=yes)

Material Family
Catalyst label
Surface Strain

In a tabular data structure, locate the cells that meet the requirements.

Does the {} material family catalyst labeled {} exhibit surface strain? (0=no, 1=yes)


Question: What is the MBJ-derived bandgap for materials with space group number 2 and chemical composition NbSe2Br2?

In a tabular data structure, locate the cells that meet the requirements.

What is the MBJ-derived bandgap for materials with space group number {} and chemical composition {}?


Question: What is the chemical formula for the material containing the element -C-H?

In a tabular data structure, locate the cells that meet the requirements.

What is the chemical formula for the material containing the element {}?


Question: Determine the ionic contribution to the dielectric constant (diel_ion) where the source is 0.500587 and the GGA band gap energy is Hobson-Windle:Macromolecules.26.6903(1993) eV.

In a tabular data structure, locate the cells that meet the requirements.

Determine the ionic contribution to the dielectric constant (diel_ion) where the source is {} and the GGA band gap energy is {} eV.


Question: What is the total energy of a material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pnma', 'number': 62, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-P 2ac 2n'} with elements ['Ni', 'Tm']?

In a tabular data structure, locate the cells that meet the requirements.

What is the total energy of a material in space group {} with elements {}?


Question: Which preparation method (PM) yields a desorption temperature of 120℃ and SSA of 5.91 m²/g?

In a tabular data structure, locate the cells that meet the requirements.

Which preparation method (PM) yields a desorption temperature of {}℃ and SSA of {} m²/g?


Question: Determine the formula corresponding to the material with ID 1917.

In a tabular data structure, locate the cells that meet the requirements.

Determine the formula corresponding to the material with ID {}.


Question: What is the space group symbol for the material with job ID JVASP-64664?

In a tabular data structure, locate the cells that meet the requirements.

What is the space group symbol for the material with job ID {}?


Question: What chemical environment (1=electrolyte, 2=pressure) is used for a 0.0 co-catalyst at pH 6.8 with OD-Cu + In material?

Chemical Environment 1=electrolyte 2=pressure

In a tabular data structure, locate the cells that meet the requirements.

What chemical environment (1=electrolyte, 2=pressure) is used for a {} co-catalyst at pH {} with {} material?


Question: What substrates are used in the reaction with the catalyst 17%NiFe(3:1)/Al2O3?

In a tabular data structure, locate the cells that meet the requirements.

What substrates are used in the reaction with the catalyst {}?


Question: What country hosts the Shenzhen Univ Shenzhen research institution?

In a tabular data structure, locate the cells that meet the requirements.

What country hosts the {} research institution?


Question: Determine the electronic contribution to the dielectric constant (diel_elec) for the material where the source is 3.55557 and the band gap energy calculated with HSE is Mannodi-Kanakkithodi_etal:SciRep.inpress(2016) eV.

In a tabular data structure, locate the cells that meet the requirements.

Determine the electronic contribution to the dielectric constant (diel_elec) for the material where the source is {} and the band gap energy calculated with HSE is {} eV.


Question: Identify the LUMO energy value associated with a HOMO energy level of -8.212396621704102.

In a tabular data structure, locate the cells that meet the requirements.

Identify the LUMO energy value associated with a HOMO energy level of {}.


Question: How many ligands are bonded to the lanthanide in the compound [Pc2Dy]TBA?

In a tabular data structure, locate the cells that meet the requirements.

How many ligands are bonded to the lanthanide in the compound {}?


Question: Retrieve the internal energy (U) of a material where the zero-point vibrational energy is 0.9349287748336792 and enthalpy is -12.159272193908691.

In a tabular data structure, locate the cells that meet the requirements.

Retrieve the internal energy (U) of a material where the zero-point vibrational energy is {} and enthalpy is {}.


Question: What is the Ca concentration when Mg is 0.2 and J.uAcm2_0.80_fromCV measures 1125.245?

In a tabular data structure, locate the cells that meet the requirements.

What is the Ca concentration when Mg is {} and J.uAcm2_0.80_fromCV measures {}?


Question: Which substitution anion X1 accompanies primary element B Cd and surface area 124.8 m²/g?

In a tabular data structure, locate the cells that meet the requirements.

Which substitution anion X1 accompanies primary element B {} and surface area {} m²/g?


Question: What is the surface identifier key for element Rh on surface -111 with reaction energy 0.424 eV?

In a tabular data structure, locate the cells that meet the requirements.

What is the surface identifier key for element {} on surface {} with reaction energy {} eV?


Question: What is the acidic overpotential value for the study documented under DOI 10.1016/j.apsusc.2019.143710?

In a tabular data structure, locate the cells that meet the requirements.

What is the acidic overpotential value for the study documented under DOI {}?


Question: What is the OptB88vdW bandgap of the material with job ID JVASP-64906 and Poisson ratio of na?

In a tabular data structure, locate the cells that meet the requirements.

What is the OptB88vdW bandgap of the material with job ID {} and Poisson ratio of {}?


Question: What is the energy above hull value associated with Ba2La6Cr8O24?

In a tabular data structure, locate the cells that meet the requirements.

What is the energy above hull value associated with {}?


Question: What is the valence band maximum (VBM) if the conduction band minimum (CBM) is 5.258?

In a tabular data structure, locate the cells that meet the requirements.

What is the valence band maximum (VBM) if the conduction band minimum (CBM) is {}?


Question: Provide the entry date (date) for the COD CIF file 1000031?

In a tabular data structure, locate the cells that meet the requirements.

Provide the entry date (date) for the COD CIF file {}?


Question: How many elements are present in a material with a secondary A site element of Cd, primary B site element of Ni, and energy above hull of 284.898189574 meV/atom?

A site #2
B site #1
energy_above_hull (meV/atom)
Number of elements

In a tabular data structure, locate the cells that meet the requirements.

How many elements are present in a material with a secondary A site element of {}, primary B site element of {}, and energy above hull of {} meV/atom?


Question: What is the band gap (gap pbe) of a material with formula BaTe, bulk modulus -1.5056371435744094, and formation energy (e_form) -1.7901681999999997?

In a tabular data structure, locate the cells that meet the requirements.

What is the band gap (gap pbe) of a material with formula {}, bulk modulus {}, and formation energy (e_form) {}?


Question: Determine the refractive index (Ref_ind) of a perovskite with a PBE decomposition energy of -0.03 eV and a Log_fom of 5.36.

In a tabular data structure, locate the cells that meet the requirements.

Determine the refractive index (Ref_ind) of a perovskite with a PBE decomposition energy of {} eV and a Log_fom of {}.


Question: For the material Perov-7, what is the logarithm of the figure of merit (Log_fom)?

In a tabular data structure, locate the cells that meet the requirements.

For the material {}, what is the logarithm of the figure of merit (Log_fom)?


Question: Which material ID corresponds to the chemical formula 1454?

In a tabular data structure, locate the cells that meet the requirements.

Which material ID corresponds to the chemical formula {}?


Question: What activation energy (eV) corresponds to adsorbed species CH2OO*?

In a tabular data structure, locate the cells that meet the requirements.

What activation energy (eV) corresponds to adsorbed species {}?


Question: Calculate the conduction band minimum (surf_cbm) for material Be2FeW and surface Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 4.90124480902507.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: What is the simplified chemical formula of the material with a unit cell volume of 160.3415533462408?

In a tabular data structure, locate the cells that meet the requirements.

What is the simplified chemical formula of the material with a unit cell volume of {}?


Question: What is the energy above convex hull (e_hull) for the compound with the formula Hf2S?

In a tabular data structure, locate the cells that meet the requirements.

What is the energy above convex hull (e_hull) for the compound with the formula {}?


Question: What is the Unallcategorized components (Other) for a study with Hydroxide ion concentration (OH) of unknown, Framework Density 2 parameter (FD2) of 0.5, and Molar Ratio 1 (MR1) of 16.65?

In a tabular data structure, locate the cells that meet the requirements.

What is the Unallcategorized components (Other) for a study with Hydroxide ion concentration (OH) of {}, Framework Density 2 parameter (FD2) of {}, and Molar Ratio 1 (MR1) of {}?


Question: Identify the material dimensionality classification for bulk formula Hg with formation energy 5.99159.

In a tabular data structure, locate the cells that meet the requirements.

Identify the material dimensionality classification for bulk formula {} with formation energy {}.


Question: What is the formation energy per atom of the material identified by jid JVASP-28634?

In a tabular data structure, locate the cells that meet the requirements.

What is the formation energy per atom of the material identified by jid {}?


Question: Find the defective energy value of the structure where the Wyckoff position is c and symbol is Kr.

In a tabular data structure, locate the cells that meet the requirements.

Find the defective energy value of the structure where the Wyckoff position is {} and symbol is {}.


Question: Determine the Primary dense phase material (Dense1) at a Germanium molar ratio (Ge) of 122B, ITQ zeolite presence (ITQ) of 1.0, and Reaction duration (Time) of no hours.

In a tabular data structure, locate the cells that meet the requirements.

Determine the Primary dense phase material (Dense1) at a Germanium molar ratio (Ge) of {}, ITQ zeolite presence (ITQ) of {}, and Reaction duration (Time) of {} hours.


Question: What is the BP86 Scharber PCE if the BP86 HOMO is -0.167, LUMO is -0.111, and gap is 0.056?

In a tabular data structure, locate the cells that meet the requirements.

What is the BP86 Scharber PCE if the BP86 HOMO is {}, LUMO is {}, and gap is {}?


Question: What is the atomic number of element C when element A is 0, Bn is 2, and the formation energy is 2.12 eV?

In a tabular data structure, locate the cells that meet the requirements.

What is the atomic number of element C when element A is {}, Bn is {}, and the formation energy is {} eV?


Question: Which Job Identifier corresponds to the compound with species H2OCH3OCH3?

In a tabular data structure, locate the cells that meet the requirements.

Which Job Identifier corresponds to the compound with species {}?


Question: For a system with a final energy of -168.5512116 and a band alignment offset of -0.9168658555902556, what is the valence band maximum (VBM)?

In a tabular data structure, locate the cells that meet the requirements.

For a system with a final energy of {} and a band alignment offset of {}, what is the valence band maximum (VBM)?


Question: Which reference tested organic compound n-Nitrosodimethylamine under both light intensity 1.4 mW/cm² and dose 2.0 g/L?

In a tabular data structure, locate the cells that meet the requirements.

Which reference tested organic compound {} under both light intensity {} mW/cm² and dose {} g/L?


Question: What is the Methyl adsorption energy (CH3Ead) of a system combining Base Be and Dope Li?

In a tabular data structure, locate the cells that meet the requirements.

What is the Methyl adsorption energy (CH3Ead) of a system combining Base {} and Dope {}?


Question: For the material with ID mp-10006, what is its stability (e_hull) metric?

In a tabular data structure, locate the cells that meet the requirements.

For the material with ID {}, what is its stability (e_hull) metric?


Question: Return the source identifier for the compound with total magnetization 0.3531722.

In a tabular data structure, locate the cells that meet the requirements.

Return the source identifier for the compound with total magnetization {}.


Question: Under a temperature of 825.0°C, what is the M1 element if the support is BaO and CO2 yield is 3.8%?

In a tabular data structure, locate the cells that meet the requirements.

Under a temperature of {}°C, what is the M1 element if the support is {} and CO2 yield is {}%?


Question: What is the ID of the MOF with a maximum CO₂ adsorption of 4.18618, pore limiting diameter of 10.25 Å, and surface area of 3670.2 m²/g?

In a tabular data structure, locate the cells that meet the requirements.

What is the ID of the MOF with a maximum CO₂ adsorption of {}, pore limiting diameter of {} Å, and surface area of {} m²/g?


Question: What is the band gap (gap pbe) of a material with formula BeC2, bulk modulus 82.71614631594176, and formation energy (e_form) 0.8508886049999992?

In a tabular data structure, locate the cells that meet the requirements.

What is the band gap (gap pbe) of a material with formula {}, bulk modulus {}, and formation energy (e_form) {}?


Question: Determine the post-simulation atomic structure (final_atoms) for surface material Be2FeW.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: Find the tertiary A site element for a compound where the primary B site is Al, anion element is O, and number of elements is 3.

B site #1
X site
Number of elements
A site #3

In a tabular data structure, locate the cells that meet the requirements.

Find the tertiary A site element for a compound where the primary B site is {}, anion element is {}, and number of elements is {}.


Question: What is the first ionization energy of element B (I1b) in a material with electronegativity of A (χpa) 0.93, electron affinity of B (EAb) 58.65, and molar mass (M) 207.9?

In a tabular data structure, locate the cells that meet the requirements.

What is the first ionization energy of element B (I1b) in a material with electronegativity of A (χpa) {}, electron affinity of B (EAb) {}, and molar mass (M) {}?


Question: Provide the average maximum potential (avg_max) for surface structure Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Provide the average maximum potential (avg_max) for surface structure {}.


Question: Which molecular formula has a photocatalyst dose of La0.8875Sr0.1125Fe0.9625Ti0.0375O3 g L-1?

Molecular formula
Photocatalyst dose(g L-1)

In a tabular data structure, locate the cells that meet the requirements.

Which molecular formula has a photocatalyst dose of {} g L-1?


Question: What is the total energy of a material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pm-3m', 'number': 221, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-P 4 2 3'} with elements ['Ti', 'Be']?

In a tabular data structure, locate the cells that meet the requirements.

What is the total energy of a material in space group {} with elements {}?


Question: Provide the slope in CSM analysis for the compound Na[ErDOTA(H2O)]·4H2O within the 100000.0 sub-family.

In a tabular data structure, locate the cells that meet the requirements.

Provide the slope in CSM analysis for the compound {} within the {} sub-family.


Question: Determine the activation energy (eV) for element Pt (atomic number 78) on surface identifier 2.

In a tabular data structure, locate the cells that meet the requirements.

Determine the activation energy (eV) for element {} (atomic number {}) on surface identifier {}.


Question: Which support material is used for the catalyst containing the metal component NiPd?

In a tabular data structure, locate the cells that meet the requirements.

Which support material is used for the catalyst containing the metal component {}?


Question: Report the X site element for a material where the primary A site is Ba, tertiary A site is Pr, and formation energy is -1.03351116921 eV/atom.

A site #1
A site #3
formation_energy (eV/atom)
X site

In a tabular data structure, locate the cells that meet the requirements.

Report the X site element for a material where the primary A site is {}, tertiary A site is {}, and formation energy is {} eV/atom.


Question: Given material ID mp-10000, what is its e_hull value?

In a tabular data structure, locate the cells that meet the requirements.

Given material ID {}, what is its e_hull value?


Question: What is the abstract of the paper titled Sparsity-certifying Graph Decompositions, submitted by Louis Theran?

Abstract:
  We describe a new algorithm, the $(k,\ell)$-pebble game with colors, and use
it obtain a characterization of the family of $(k,\ell)$-sparse graphs and
algorithmic solutions to a family of problems concerning tree decompositions of
graphs. Special instances of sparse graphs appear in rigidity theory and have
received increased attention in recent years. In particular, our colored
pebbles generalize and strengthen the previous results of Lee and Streinu and
give a new proof of the Tutte-Nash-Williams characterization of arboricity. We
also present a new decomposition that certifies sparsity based on the
$(k,\ell)$-pebble game with colors. Our work also exposes connections between
pebble game algorithms and previous sparse graph algorithms by Gabow, Gabow and
Westermann and Hendrickson.

In a tabular data structure, locate the cells that meet the requirements.

What is the abstract of the paper titled {}, submitted by {}?


Question: Determine the ID for the material whose formula is Re0.1W0.9.

In a tabular data structure, locate the cells that meet the requirements.

Determine the ID for the material whose formula is {}.


Question: Determine the M06 Scharber Voc for a material with M06 HOMO -0.279 and LUMO 0.015.

In a tabular data structure, locate the cells that meet the requirements.

Determine the M06 Scharber Voc for a material with M06 HOMO {} and LUMO {}.


Question: Determine the Reaction energy (ReactionE) for a material with Base Be and Dope Li.

In a tabular data structure, locate the cells that meet the requirements.

Determine the Reaction energy (ReactionE) for a material with Base {} and Dope {}.


Question: Provide the modulus of elasticity (10³ Mpa) for the element with atomic radius 1.9 Å.

Atomic Radius (Å)
Modulus of Elasticity 10³ Mpa

In a tabular data structure, locate the cells that meet the requirements.

Provide the modulus of elasticity (10³ Mpa) for the element with atomic radius {} Å.


Question: What is the energy indicating phase separation tendency for the material with ID agm004260580?

In a tabular data structure, locate the cells that meet the requirements.

What is the energy indicating phase separation tendency for the material with ID {}?


Question: What is the bandgap energy of the material with source ID mp-30033 and material ID 2dm-1?

In a tabular data structure, locate the cells that meet the requirements.

What is the bandgap energy of the material with source ID {} and material ID {}?


Question: What is the HOMO energy for the molecule represented by the SMILES notation O?

In a tabular data structure, locate the cells that meet the requirements.

What is the HOMO energy for the molecule represented by the SMILES notation {}?


Question: Determine the surface energy (surf_en) for material AlAs with surface identifier Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[8.09651407, 0.0, 0.0], [0.0, 5.7251, 0.0], [0.0, 0.0, 24.1447711]], 'coords': [[0.9999995, 0.625, 0.04191648], [0.49999975, 0.625, 0.20958248], [0.0, 0.625, 0.37724848], [0.74999987, 0.125, 0.12574948], [0.25000013, 0.125, 0.29341548], [0.75000038, 0.125, 0.46108148], [0.24999962, 0.125, 0.12574948], [0.74999987, 0.125, 0.29341548], [0.25000013, 0.125, 0.46108148], [0.49999975, 0.625, 0.04191648], [0.0, 0.625, 0.20958248], [0.50000025, 0.625, 0.37724848], [0.74999987, 0.875, 0.04191648], [0.25000013, 0.875, 0.20958248], [0.75000038, 0.875, 0.37724848], [0.49999975, 0.375, 0.12574948], [0.0, 0.375, 0.29341548], [0.50000025, 0.375, 0.46108148], [0.0, 0.375, 0.12574948], [0.50000025, 0.375, 0.29341548], [5e-07, 0.375, 0.46108148], [0.24999962, 0.875, 0.04191648], [0.74999987, 0.875, 0.20958248], [0.25000013, 0.875, 0.37724848]], 'elements': ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'], 'abc': [8.09651, 5.7251, 24.14477], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: What is the ionic contribution to the Goldschmidt tolerance factor when the total tolerance factor is 1.03409787041?

In a tabular data structure, locate the cells that meet the requirements.

What is the ionic contribution to the Goldschmidt tolerance factor when the total tolerance factor is {}?


Question: What is the support material used when the primary metal (M1) is Er?

In a tabular data structure, locate the cells that meet the requirements.

What is the support material used when the primary metal (M1) is {}?


Question: What is the atomic radius of element B (Rb) in materials where the first ionization energy of A (I1a) is 5.595 kJ/mol and the molar mass (M) is 235.06 g/mol?

In a tabular data structure, locate the cells that meet the requirements.

What is the atomic radius of element B (Rb) in materials where the first ionization energy of A (I1a) is {} kJ/mol and the molar mass (M) is {} g/mol?


Question: Find the electronegativity of element B (χpb) if the radius ratio (Ra/Rb) is 1.543, ionization energy of A (I1a) is 6.927, and tolerance factor (t) is 0.831.

In a tabular data structure, locate the cells that meet the requirements.

Find the electronegativity of element B (χpb) if the radius ratio (Ra/Rb) is {}, ionization energy of A (I1a) is {}, and tolerance factor (t) is {}.


Question: Report the delta_e value for materials exhibiting a band gap of 3.522.

In a tabular data structure, locate the cells that meet the requirements.

Report the delta_e value for materials exhibiting a band gap of {}.


Question: Determine the temperature needed for solvent type Propylene glycol, polymer weight 0.0 kDa, and surfactant type Triton X-100.

Solvent type
Polymer Mwt, kDa
Surfactant type
Temperature, C

In a tabular data structure, locate the cells that meet the requirements.

Determine the temperature needed for solvent type {}, polymer weight {} kDa, and surfactant type {}.


Question:
Which subject category is assigned to the paper titled A determinant of Stirling cycle numbers counts unlabeled acyclic
  single-source automata?

In a tabular data structure, locate the cells that meet the requirements.

Which subject category is assigned to the paper titled {}?


Question: Determine the ethane production yield when the H2O(g) collected is none and the CH4/O2 ratio is 0,55.

In a tabular data structure, locate the cells that meet the requirements.

Determine the ethane production yield when the H2O(g) collected is {} and the CH4/O2 ratio is {}.


Question: Identify the space group number of a material with shear modulus (G) na GPa and formula TbMnSi.

In a tabular data structure, locate the cells that meet the requirements.

Identify the space group number of a material with shear modulus (G) {} GPa and formula {}.


Question: Identify the material ID corresponding to a source identifier of mp-30033 and total magnetization of 0.24874.

In a tabular data structure, locate the cells that meet the requirements.

Identify the material ID corresponding to a source identifier of {} and total magnetization of {}.


Question: Determine the ethane production yield when the H2O(g) collected is none and the CH4/O2 ratio is 0,45.

In a tabular data structure, locate the cells that meet the requirements.

Determine the ethane production yield when the H2O(g) collected is {} and the CH4/O2 ratio is {}.


Question: If the B3LYP HOMO is -0.187, LUMO is -0.1, and gap is 0.087, what is the Scharber PCE?

In a tabular data structure, locate the cells that meet the requirements.

If the B3LYP HOMO is {}, LUMO is {}, and gap is {}, what is the Scharber PCE?


Question: What is the Goldschmidt tolerance factor for the material composed of Ba1Sr7V8O24?

In a tabular data structure, locate the cells that meet the requirements.

What is the Goldschmidt tolerance factor for the material composed of {}?


Question: What is the shear modulus of a material with elastic anisotropy -6.375454845180035 and formula Si?

elastic anisotropy
formula
shear modulus

In a tabular data structure, locate the cells that meet the requirements.

What is the shear modulus of a material with elastic anisotropy {} and formula {}?


Question: What is the Gibbs free energy (G) of the molecule with the optimized structure C=O?

In a tabular data structure, locate the cells that meet the requirements.

What is the Gibbs free energy (G) of the molecule with the optimized structure {}?


Question: Find the partial pressure of argon (Par) when the methane partial pressure (Pch4) is 0.3, oxygen partial pressure (Po2) is 0.06, and temperature is 850°C.

In a tabular data structure, locate the cells that meet the requirements.

Find the partial pressure of argon (Par) when the methane partial pressure (Pch4) is {}, oxygen partial pressure (Po2) is {}, and temperature is {}°C.


Question: For the material with ICSD_number 10017, is the band gap calculated via GGA method direct or indirect?

In a tabular data structure, locate the cells that meet the requirements.

For the material with ICSD_number {}, is the band gap calculated via GGA method direct or indirect?


Question: Which chemical element symbol has a vacancy formation factor of ['V,2,2.494'] in the bulk material V?

In a tabular data structure, locate the cells that meet the requirements.

Which chemical element symbol has a vacancy formation factor of {} in the bulk material {}?


Question: What is the Catalyst loading (g/l) for a photocatalyst with an SBET of 14.53 m²/g?

In a tabular data structure, locate the cells that meet the requirements.

What is the Catalyst loading (g/l) for a photocatalyst with an SBET of {} m²/g?


Question: What is the surface identifier key for element Pd on surface -211 with reaction energy -0.447 eV?

In a tabular data structure, locate the cells that meet the requirements.

What is the surface identifier key for element {} on surface {} with reaction energy {} eV?


Question: When was the article with DOI 10.1016/j.nanoen.2015.10.014 added to the database?

In a tabular data structure, locate the cells that meet the requirements.

When was the article with DOI {} added to the database?


Question: What is the Log_fom value for the perovskite with a tolerance factor of 0.951 and an HSE lattice constant of 5.86 Å?

In a tabular data structure, locate the cells that meet the requirements.

What is the Log_fom value for the perovskite with a tolerance factor of {} and an HSE lattice constant of {} Å?


Question: Report the exfoliation energy per atom of the material where the total magnetization is -0.0 and the bandgap is 2.9398.

In a tabular data structure, locate the cells that meet the requirements.

Report the exfoliation energy per atom of the material where the total magnetization is {} and the bandgap is {}.


Question: How many atomic sites are present in the structure with chemical formula Ac10(BiPb)3?

In a tabular data structure, locate the cells that meet the requirements.

How many atomic sites are present in the structure with chemical formula {}?


Question: Which reference ID documents the elastic tensor properties of material Ti4Cu3O2 in space group Im-3?

In a tabular data structure, locate the cells that meet the requirements.

Which reference ID documents the elastic tensor properties of material {} in space group {}?


Question: What PBE0 method details describe an entry with a HOMO-LUMO gap of 0.176?

In a tabular data structure, locate the cells that meet the requirements.

What PBE0 method details describe an entry with a HOMO-LUMO gap of {}?


Question: Find the pore limiting diameter of the MOF with ID hMOF-5024984, maximum adsorption 11.2144, and volumetric surface area 2377.3 m²/cm³.

In a tabular data structure, locate the cells that meet the requirements.

Find the pore limiting diameter of the MOF with ID {}, maximum adsorption {}, and volumetric surface area {} m²/cm³.


Question: Which Metal 2 component (M2) is paired with Temp 850.0℃ and Support MgO to achieve 29.0% C₂ selectivity?

In a tabular data structure, locate the cells that meet the requirements.

Which Metal 2 component (M2) is paired with Temp {}℃ and Support {} to achieve {}% C₂ selectivity?


Question: Report the source identifier for the material where the bandgap is 1.1619.

In a tabular data structure, locate the cells that meet the requirements.

Report the source identifier for the material where the bandgap is {}.


Question: Which molecular formula has a photocatalyst dose of La0.925Sr0.075Fe0.925Ti0.075O3 g L-1?

Molecular formula
Photocatalyst dose(g L-1)

In a tabular data structure, locate the cells that meet the requirements.

Which molecular formula has a photocatalyst dose of {} g L-1?


Question: What is the melting point (in Kelvin) of the element with symbol N?

In a tabular data structure, locate the cells that meet the requirements.

What is the melting point (in Kelvin) of the element with symbol {}?


Question: Determine the Framework Density 1 parameter (FD1) for a study where the Molar Ratio 1 (MR1) is 14.6.

In a tabular data structure, locate the cells that meet the requirements.

Determine the Framework Density 1 parameter (FD1) for a study where the Molar Ratio 1 (MR1) is {}.


Question: For a material that has a refractive index of 2.09 and a PBE mixing energy of 0.0 eV, what is the HSE mixing energy?

In a tabular data structure, locate the cells that meet the requirements.

For a material that has a refractive index of {} and a PBE mixing energy of {} eV, what is the HSE mixing energy?


Question: What is the enthalpy of formation at 0K (kJ/mol) for the compound with species H2OHCOOH and HOMO energy level -0.28615 eV?

In a tabular data structure, locate the cells that meet the requirements.

What is the enthalpy of formation at 0K (kJ/mol) for the compound with species {} and HOMO energy level {} eV?


Question: Determine the Framework Density 1 parameter (FD1) for a study where the Molar Ratio 1 (MR1) is 13.4.

In a tabular data structure, locate the cells that meet the requirements.

Determine the Framework Density 1 parameter (FD1) for a study where the Molar Ratio 1 (MR1) is {}.


Question: What is the ID of the material containing formula I2Sr and having formula_energy -1.96230178667?

In a tabular data structure, locate the cells that meet the requirements.

What is the ID of the material containing formula {} and having formula_energy {}?


Question: Determine catalyst weight (g/L) for materials with bandgap 2.61 eV and surface area 131.0 m²/g.

BandGap(eV)
Surface Area(m2/g)
CatW(g/L)

In a tabular data structure, locate the cells that meet the requirements.

Determine catalyst weight (g/L) for materials with bandgap {} eV and surface area {} m²/g.


Question: Which element occupies the primary B site position in the compound Ba2Gd6Fe8O24?

In a tabular data structure, locate the cells that meet the requirements.

Which element occupies the primary B site position in the compound {}?


Question: Provide the reference identifier for the perovskite compound HTiNbO5 that has primary A site H and cycle3 measurement 386.7.

Full Name of Perovskite
A site
cycle3
Ref

In a tabular data structure, locate the cells that meet the requirements.

Provide the reference identifier for the perovskite compound {} that has primary A site {} and cycle3 measurement {}.


Question: What is the C₂ yield (%) for a CH4/O2 ratio of 4.0 with Support TiO2 and PAr 0.7 atm?

CH4/O2 (mol/mol)
Support
PAr (atm)
C2 yield (%)

In a tabular data structure, locate the cells that meet the requirements.

What is the C₂ yield (%) for a CH4/O2 ratio of {} with Support {} and PAr {} atm?


Question: Find the Platinum (Pt) content in the HEA alloy where Gold (Au) is 5.7%, and Onset potential is 0.49098 V.

In a tabular data structure, locate the cells that meet the requirements.

Find the Platinum (Pt) content in the HEA alloy where Gold (Au) is {}%, and Onset potential is {} V.


Question: Determine the activation energy (eV) for element W( (atomic number 74) on surface identifier 3.

In a tabular data structure, locate the cells that meet the requirements.

Determine the activation energy (eV) for element {} (atomic number {}) on surface identifier {}.


Question: What reaction energy (eV) occurs for carbon species C* (key 3) on element Ru?

In a tabular data structure, locate the cells that meet the requirements.

What reaction energy (eV) occurs for carbon species {} (key {}) on element {}?


Question: Which job ID corresponds to studies using the Pt.set potential?

In a tabular data structure, locate the cells that meet the requirements.

Which job ID corresponds to studies using the {} potential?


Question: What is the dipole moment (mu) of the sample identified by 9?

In a tabular data structure, locate the cells that meet the requirements.

What is the dipole moment (mu) of the sample identified by {}?


Question: Identify the ID assigned to the compound with formula BeH2 and energy value -0.0656403766667.

In a tabular data structure, locate the cells that meet the requirements.

Identify the ID assigned to the compound with formula {} and energy value {}.


Question: What Illumination time(min) is needed for 52.0% degradation of MB at pH 3.0?

Degradation rate(%)
Pollutant
pH
Illumination time(min)

In a tabular data structure, locate the cells that meet the requirements.

What Illumination time(min) is needed for {}% degradation of {} at pH {}?


Question: What is the measured numerical value for the composition YIG(A?

In a tabular data structure, locate the cells that meet the requirements.

What is the measured numerical value for the composition {}?


Question:
Which subject category is assigned to the paper titled Calculation of prompt diphoton production cross sections at Tevatron and
  LHC energies?

In a tabular data structure, locate the cells that meet the requirements.

Which subject category is assigned to the paper titled {}?


Question: Find the electronegativity of element B (χpb) if the radius ratio (Ra/Rb) is 1.87, ionization energy of A (I1a) is 5.139, and tolerance factor (t) is 0.92.

In a tabular data structure, locate the cells that meet the requirements.

Find the electronegativity of element B (χpb) if the radius ratio (Ra/Rb) is {}, ionization energy of A (I1a) is {}, and tolerance factor (t) is {}.


Question: Find the sulfate ion relationships: What CO3 ion concentration occurs at polymer type PSS, temperature 68 C, and surfactant 0.0%?

Polymer type
Temperature, C
Surfactant, % wt.
CO3 ion, mM

In a tabular data structure, locate the cells that meet the requirements.

Find the sulfate ion relationships: What CO3 ion concentration occurs at polymer type {}, temperature {} C, and surfactant {}%?


Question: What is the CO₂ adsorption pressure (bar) for an MOF with absolute adsorption of [0.0239195, 0.11422199999999999, 0.24851199999999998, 1.21076, 4.18618]?

In a tabular data structure, locate the cells that meet the requirements.

What is the CO₂ adsorption pressure (bar) for an MOF with absolute adsorption of {}?


Question: What direct/indirect classification does HSE give for materials with SNUMAT_id SM-2980 that have FM magnetic ordering?

In a tabular data structure, locate the cells that meet the requirements.

What direct/indirect classification does HSE give for materials with SNUMAT_id {} that have {} magnetic ordering?


Question: What enthalpy (H) corresponds to the material with Gibbs free energy (G) of -27.37781143188477?

In a tabular data structure, locate the cells that meet the requirements.

What enthalpy (H) corresponds to the material with Gibbs free energy (G) of {}?


Question: What is the RH2 value for a photocatalyst synthesized via 62.0 at Flux-growth K with a light intensity of 1273.0 W?

RH2(µmol h-1 g-1)
Preparation method
Calcination temperature(K)
Light intensity(W)

In a tabular data structure, locate the cells that meet the requirements.

What is the RH2 value for a photocatalyst synthesized via {} at {} K with a light intensity of {} W?


Question: What is the electron affinity of element A (EAa) when composition AgTaO3 has a bandgap (Eg) of 3.4 eV and density of A (ρa) is 10.5?

In a tabular data structure, locate the cells that meet the requirements.

What is the electron affinity of element A (EAa) when composition {} has a bandgap (Eg) of {} eV and density of A (ρa) is {}?


Question: How many elements are present in the compound with the formula Ga2Os1?

In a tabular data structure, locate the cells that meet the requirements.

How many elements are present in the compound with the formula {}?


Question: Identify the Methane adsorption energy (CH4Ead) for the material with Composition BeF.

In a tabular data structure, locate the cells that meet the requirements.

Identify the Methane adsorption energy (CH4Ead) for the material with Composition {}.


Question: Which secondary cation occupies the A2 site in the perovskite material BaIn0.5Nb0.5O3?

In a tabular data structure, locate the cells that meet the requirements.

Which secondary cation occupies the A2 site in the perovskite material {}?


Question: Report the ID of the material characterized by formula B2Th1 and Tc 0.0.

In a tabular data structure, locate the cells that meet the requirements.

Report the ID of the material characterized by formula {} and Tc {}.


Question: Which SMILES notation corresponds to an OSDA with a mean asphericity of 0.8710827365183884?

In a tabular data structure, locate the cells that meet the requirements.

Which SMILES notation corresponds to an OSDA with a mean asphericity of {}?


Question: Which primary metal (M1) is used with the support material Sc?

In a tabular data structure, locate the cells that meet the requirements.

Which primary metal (M1) is used with the support material {}?


Question: Provide the atomic energy (atom_en) for the entry using the -4.80599 method.

In a tabular data structure, locate the cells that meet the requirements.

Provide the atomic energy (atom_en) for the entry using the {} method.


Question: What is the superconducting transition temperature (Tc) of the material with ID 14511?

In a tabular data structure, locate the cells that meet the requirements.

What is the superconducting transition temperature (Tc) of the material with ID {}?


Question: What is the radiation wavelength used in the structure determination of file 1000037?

In a tabular data structure, locate the cells that meet the requirements.

What is the radiation wavelength used in the structure determination of file {}?


Question: What is the Wyckoff position notation linked to entry ID JVASP-25104_Cl_f?

In a tabular data structure, locate the cells that meet the requirements.

What is the Wyckoff position notation linked to entry ID {}?


Question: What is the initial concentration (mg/L) of n-Nitrosodimethylamine tested with nanoparticle dose 1.0 g/L?

In a tabular data structure, locate the cells that meet the requirements.

What is the initial concentration (mg/L) of {} tested with nanoparticle dose {} g/L?


Question: Which adsorbed species relates to identifier 20 in ab_key?

In a tabular data structure, locate the cells that meet the requirements.

Which adsorbed species relates to identifier {} in ab_key?


Question: What is the valence band maximum (VBM) if the conduction band minimum (CBM) is 4.5854?

In a tabular data structure, locate the cells that meet the requirements.

What is the valence band maximum (VBM) if the conduction band minimum (CBM) is {}?


Question: What is the electronic spatial extent (r2) for a material with identifier 3.0 and dipole moment 0.0?

In a tabular data structure, locate the cells that meet the requirements.

What is the electronic spatial extent (r2) for a material with identifier {} and dipole moment {}?


Question: Determine the CO₂ pressure value for an MOF ID hMOF-16554 with surface area 3670.2 m²/g and maximum adsorption 4.18618.

In a tabular data structure, locate the cells that meet the requirements.

Determine the CO₂ pressure value for an MOF ID {} with surface area {} m²/g and maximum adsorption {}.


Question: Which reference tested organic compound 1,4-Dioxane under both light intensity 1.4 mW/cm² and dose 1.0 g/L?

In a tabular data structure, locate the cells that meet the requirements.

Which reference tested organic compound {} under both light intensity {} mW/cm² and dose {} g/L?


Question: Which database contains the compound abbreviation Al3CeNi2?

In a tabular data structure, locate the cells that meet the requirements.

Which database contains the compound abbreviation {}?


Question: What is the radiation wavelength used in the structure determination of file 1000001?

In a tabular data structure, locate the cells that meet the requirements.

What is the radiation wavelength used in the structure determination of file {}?


Question: Which country's institution is associated with the article having DOI 10.1016/j.apsusc.2019.143710?

In a tabular data structure, locate the cells that meet the requirements.

Which country's institution is associated with the article having DOI {}?


Question: Which catalyst support material is used when the C₂ yield is 16.1%?

In a tabular data structure, locate the cells that meet the requirements.

Which catalyst support material is used when the C₂ yield is {}%?


Question: Does the d-metal material family catalyst labeled Ag in IL exhibit surface strain? (0=no, 1=yes)

Material Family
Catalyst label
Surface Strain

In a tabular data structure, locate the cells that meet the requirements.

Does the {} material family catalyst labeled {} exhibit surface strain? (0=no, 1=yes)


Question: What is the CO yield percentage at a CH4/O2 ratio of 13,4?

In a tabular data structure, locate the cells that meet the requirements.

What is the CO yield percentage at a CH4/O2 ratio of {}?


Question: Which material family does the catalyst Electrodeposited Sn belong to?

In a tabular data structure, locate the cells that meet the requirements.

Which material family does the catalyst {} belong to?


Question: Return the source identifier for the compound with total magnetization 4.0015537.

In a tabular data structure, locate the cells that meet the requirements.

Return the source identifier for the compound with total magnetization {}.


Question: Which compound with elements ['Ac', 'Sn', 'Sb'] and direct band gap of 0.0 eV has the lowest total magnetization?

In a tabular data structure, locate the cells that meet the requirements.

Which compound with elements {} and direct band gap of {} eV has the lowest total magnetization?


Question: What is the nanoparticle dose (g/L) applied for Tris-2-chloroethyl phosphate under pH 7.0?

In a tabular data structure, locate the cells that meet the requirements.

What is the nanoparticle dose (g/L) applied for {} under pH {}?


Question: Provide the average maximum potential (avg_max) for surface structure Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Provide the average maximum potential (avg_max) for surface structure {}.


Question: What is the secondary A2 site cation in the perovskite compound Cd0.5Zn0.5S, which has a cycle5 performance of -?

In a tabular data structure, locate the cells that meet the requirements.

What is the secondary A2 site cation in the perovskite compound {}, which has a cycle5 performance of {}?


Question: What is the temperature in Kelvin corresponding to a magnetic flux density of 465.2 mT?

In a tabular data structure, locate the cells that meet the requirements.

What is the temperature in Kelvin corresponding to a magnetic flux density of {} mT?


Question: What is the HOMO energy level (eV) of the compound with the chemical formula NH2COOC2H5?

In a tabular data structure, locate the cells that meet the requirements.

What is the HOMO energy level (eV) of the compound with the chemical formula {}?


Question: For a material with A-site oxygen (A_O) property 2.63275 and B-site oxygen (B_O) property 2.034, what is the A_B ratio?

In a tabular data structure, locate the cells that meet the requirements.

For a material with A-site oxygen (A_O) property {} and B-site oxygen (B_O) property {}, what is the A_B ratio?


Question: What is the atomic radius of element B (Rb) in materials where the first ionization energy of A (I1a) is 5.586 kJ/mol and the molar mass (M) is 238.31 g/mol?

In a tabular data structure, locate the cells that meet the requirements.

What is the atomic radius of element B (Rb) in materials where the first ionization energy of A (I1a) is {} kJ/mol and the molar mass (M) is {} g/mol?


Question: What bicarbonate (HCO3) ion concentration results from Ca ion 85 mM, solvent type Ethylene glycol, and synthesis time 44 min 20 sec?

Ca ion, mM
Solvent type
Synthesis time
HCO3 ion, mM

In a tabular data structure, locate the cells that meet the requirements.

What bicarbonate (HCO3) ion concentration results from Ca ion {} mM, solvent type {}, and synthesis time {}?


Question: What is the shear modulus for a material identified by ID mp-100, which has a formation energy (e_form) of 0.1811112450000003?

In a tabular data structure, locate the cells that meet the requirements.

What is the shear modulus for a material identified by ID {}, which has a formation energy (e_form) of {}?


Question: What is the band gap of the material composed of elements ['Ga', 'In']?

In a tabular data structure, locate the cells that meet the requirements.

What is the band gap of the material composed of elements {}?


Question: How does the dopant Fe perform at a mole ratio of 0.0 under 300 minutes of illumination?

Dopant
Dopant/Ti mole ratio
Illumination time(min)
Degradation rate(%)

In a tabular data structure, locate the cells that meet the requirements.

How does the dopant {} perform at a mole ratio of {} under {} minutes of illumination?


Question: What process temperature (°C) corresponds to a conversion yield (C2y) of 824%?

In a tabular data structure, locate the cells that meet the requirements.

What process temperature (°C) corresponds to a conversion yield (C2y) of {}%?


Question: What is the chemical formula of the material with ID 7 and a superconducting transition temperature of 0.0?

In a tabular data structure, locate the cells that meet the requirements.

What is the chemical formula of the material with ID {} and a superconducting transition temperature of {}?


Question: What is the total energy of a material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'Imm2', 'number': 44, 'point_group': 'mm2', 'crystal_system': 'orthorhombic', 'hall': 'I 2 -2'} with elements ['Fe', 'Li', 'S']?

In a tabular data structure, locate the cells that meet the requirements.

What is the total energy of a material in space group {} with elements {}?


Question: What is the electronic dielectric constant (diel_elec) for the material with label 3.95713 and unit cell volume SnF2-based_polymer cubic angstroms?

In a tabular data structure, locate the cells that meet the requirements.

What is the electronic dielectric constant (diel_elec) for the material with label {} and unit cell volume {} cubic angstroms?


Question: How many elements are present in a material with a secondary A site element of Dy, primary B site element of Fe, and energy above hull of 270.007912929 meV/atom?

A site #2
B site #1
energy_above_hull (meV/atom)
Number of elements

In a tabular data structure, locate the cells that meet the requirements.

How many elements are present in a material with a secondary A site element of {}, primary B site element of {}, and energy above hull of {} meV/atom?


Question: Find the volumetric surface area (m²/cm³) for an MOF with surface area 3400.7 m²/g.

In a tabular data structure, locate the cells that meet the requirements.

Find the volumetric surface area (m²/cm³) for an MOF with surface area {} m²/g.


Question: Calculate the surfactant percentage required when using polymer PEI with a molecular weight of 25.0 kDa at 76 C.

Polymer type
Polymer Mwt, kDa
Temperature, C
Surfactant, % wt.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the surfactant percentage required when using polymer {} with a molecular weight of {} kDa at {} C.


Question: How many atoms are present in the Mg-F compound with the job identifier JQE-208?

In a tabular data structure, locate the cells that meet the requirements.

How many atoms are present in the Mg-F compound with the job identifier {}?


Question: Determine the crystal system of the Mg-F compound with a job identifier of JQE-3, an energy per atom of -195.3838, and formation energy per atom of 0.1353?

In a tabular data structure, locate the cells that meet the requirements.

Determine the crystal system of the Mg-F compound with a job identifier of {}, an energy per atom of {}, and formation energy per atom of {}?


Question: For Composition BeF, what CH4Ead value is observed when the Dope element is F?

In a tabular data structure, locate the cells that meet the requirements.

For Composition {}, what CH4Ead value is observed when the Dope element is {}?


Question: Given a valence band maximum (VBM) of 7.1887 and a band alignment offset of -0.5775227899807884, determine the total optimized energy.

In a tabular data structure, locate the cells that meet the requirements.

Given a valence band maximum (VBM) of {} and a band alignment offset of {}, determine the total optimized energy.


Question: Determine the elastic anisotropy of a material with formula Hf and e_form of 0.1811112450000003:

In a tabular data structure, locate the cells that meet the requirements.

Determine the elastic anisotropy of a material with formula {} and e_form of {}:


Question: For material Perov-2, what is the HSE mixing energy?

In a tabular data structure, locate the cells that meet the requirements.

For material {}, what is the HSE mixing energy?


Question: What is the Log_fom value for the perovskite with a tolerance factor of 1.032 and an HSE lattice constant of 6.12 Å?

In a tabular data structure, locate the cells that meet the requirements.

What is the Log_fom value for the perovskite with a tolerance factor of {} and an HSE lattice constant of {} Å?


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: What is the ID of the superconducting material exhibiting a Tc of 3.68?

In a tabular data structure, locate the cells that meet the requirements.

What is the ID of the superconducting material exhibiting a Tc of {}?


Question: Determine the DFT functional used for the material with job ID JVASP-90856 and formation energy per atom of -0.42762 eV.

In a tabular data structure, locate the cells that meet the requirements.

Determine the DFT functional used for the material with job ID {} and formation energy per atom of {} eV.


Question: For the material Perov-5, what is the logarithm of the figure of merit (Log_fom)?

In a tabular data structure, locate the cells that meet the requirements.

For the material {}, what is the logarithm of the figure of merit (Log_fom)?


Question: Provide the modulus of elasticity (10³ Mpa) for the element with atomic radius 1.55 Å.

Atomic Radius (Å)
Modulus of Elasticity 10³ Mpa

In a tabular data structure, locate the cells that meet the requirements.

Provide the modulus of elasticity (10³ Mpa) for the element with atomic radius {} Å.


Question: What is the HSE calculated band gap for the material identified by Perov-2?

In a tabular data structure, locate the cells that meet the requirements.

What is the HSE calculated band gap for the material identified by {}?


Question: Find the defective energy value for the job identifier JVASP-14812 and its Wyckoff position c.

In a tabular data structure, locate the cells that meet the requirements.

Find the defective energy value for the job identifier {} and its Wyckoff position {}.


Question: What license type applies to the paper authored by C. Bal\'azs, E. L. Berger, P. M. Nadolsky, C.-P. Yuan and last updated on 2008-11-26?

In a tabular data structure, locate the cells that meet the requirements.

What license type applies to the paper authored by {} and last updated on {}?


Question: Which reaction type is associated with the catalyst NiCo(7:3)/Al2O3?

In a tabular data structure, locate the cells that meet the requirements.

Which reaction type is associated with the catalyst {}?


Question: What is the Gibbs free energy (G) of a material with dipole moment 0.0 and polarizability 23.950000762939453?

In a tabular data structure, locate the cells that meet the requirements.

What is the Gibbs free energy (G) of a material with dipole moment {} and polarizability {}?


Question: Which material family does the catalyst N-doped  CNT belong to?

In a tabular data structure, locate the cells that meet the requirements.

Which material family does the catalyst {} belong to?


Question: Determine the support material (Support) for a catalyst with primary metal atom count (M1_atom_number) of 25, secondary metal (M2) of Na, and CO2 yield (CO2y) of 0.91.

In a tabular data structure, locate the cells that meet the requirements.

Determine the support material (Support) for a catalyst with primary metal atom count (M1_atom_number) of {}, secondary metal (M2) of {}, and CO2 yield (CO2y) of {}.


Question: What is the direct bandgap energy (eV) for a composition with A_AtomN 81, B element He, and Cn value 1?

In a tabular data structure, locate the cells that meet the requirements.

What is the direct bandgap energy (eV) for a composition with A_AtomN {}, B element {}, and Cn value {}?


Question: Which support material is used for the catalyst containing the metal component NiRh?

In a tabular data structure, locate the cells that meet the requirements.

Which support material is used for the catalyst containing the metal component {}?


Question: What is the indirect band gap energy (eV) of the material located at cgat_comp_2/ternaries/A3B3C10/runs/batch-001/Pb/Pb3Bi3Ac10/xxx_02a-00_agm005671431_spg189?

In a tabular data structure, locate the cells that meet the requirements.

What is the indirect band gap energy (eV) of the material located at {}?


Question: What is the Yield (μmol/g/h) for a Bi type of PbBiO2Br/GO, light source of UV–VIS, and reaction medium of liquid-solid?

Bi type in photocatalyst
light source
Reaction medium
Yield (μmol/g/h)

In a tabular data structure, locate the cells that meet the requirements.

What is the Yield (μmol/g/h) for a Bi type of {}, light source of {}, and reaction medium of {}?


Question: What is the energy after DFT corrections for the material located at cgat_comp_2/ternaries/A2B3C10/runs/batch-001/Co/Co3In2Ac10/xxx_02a-00_agm005572787_spg12?

In a tabular data structure, locate the cells that meet the requirements.

What is the energy after DFT corrections for the material located at {}?


Question: What is the Base element present in the Composition BeB?

In a tabular data structure, locate the cells that meet the requirements.

What is the Base element present in the Composition {}?


Question: What is the surface energy (surf_en) of the material with the chemical formula BeAlB?

In a tabular data structure, locate the cells that meet the requirements.

What is the surface energy (surf_en) of the material with the chemical formula {}?


Question: What percentage of Gold (Au) is present in an HEA with Platinum (Pt) at 2.2%, Ruthenium (Ru) at 88.0%, and Onset potential of 0.473971 V?

In a tabular data structure, locate the cells that meet the requirements.

What percentage of Gold (Au) is present in an HEA with Platinum (Pt) at {}%, Ruthenium (Ru) at {}%, and Onset potential of {} V?


Question: What is the Catalyst loading (g/l) for a photocatalyst with an SBET of 4.45 m²/g?

In a tabular data structure, locate the cells that meet the requirements.

What is the Catalyst loading (g/l) for a photocatalyst with an SBET of {} m²/g?


Question: For material ThSbRh, surface identifier Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[9.52008972, 0.0, 0.0], [0.0, 6.73172, 0.0], [0.0, 0.0, 26.28013458]], 'coords': [[0.04166669, 0.66666667, 0.0452817], [0.54166668, 0.66666667, 0.22640884], [0.04166667, 0.66666667, 0.40753598], [0.79166667, 0.16666667, 0.13584527], [0.29166666, 0.16666667, 0.31697241], [0.79166664, 0.16666667, 0.49809956], [0.29166669, 0.16666667, 0.13584527], [0.79166667, 0.16666667, 0.31697241], [0.29166666, 0.16666667, 0.49809956], [0.54166668, 0.66666667, 0.0452817], [0.04166667, 0.66666667, 0.22640884], [0.54166665, 0.66666667, 0.40753598], [0.29166669, 0.66666667, 0.13584527], [0.79166667, 0.66666667, 0.31697241], [0.29166666, 0.66666667, 0.49809956], [0.54166668, 0.16666667, 0.0452817], [0.04166667, 0.16666667, 0.22640884], [0.54166665, 0.16666667, 0.40753598], [0.04166669, 0.16666667, 0.0452817], [0.54166668, 0.16666667, 0.22640884], [0.04166667, 0.16666667, 0.40753598], [0.79166667, 0.66666667, 0.13584527], [0.29166666, 0.66666667, 0.31697241], [0.79166664, 0.66666667, 0.49809956], [0.79166667, 0.91666667, 0.0452817], [0.29166666, 0.91666667, 0.22640884], [0.79166664, 0.91666667, 0.40753598], [0.54166668, 0.41666667, 0.13584527], [0.04166667, 0.41666667, 0.31697241], [0.54166665, 0.41666667, 0.49809956], [0.04166667, 0.41666667, 0.13584527], [0.54166665, 0.41666667, 0.31697241], [0.04166664, 0.41666667, 0.49809956], [0.29166669, 0.91666667, 0.0452817], [0.79166667, 0.91666667, 0.22640884], [0.29166666, 0.91666667, 0.40753598]], 'elements': ['Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh'], 'abc': [9.52009, 6.73172, 26.28013], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: What is the bulk modulus of the compound Mg(ScSe2)2 that exhibits a shear modulus of 20.0 and band gap (gap pbe) of 1.0918?

formula
shear modulus
gap pbe
bulk modulus

In a tabular data structure, locate the cells that meet the requirements.

What is the bulk modulus of the compound {} that exhibits a shear modulus of {} and band gap (gap pbe) of {}?


Question: Determine the crystal system of the Mg-F compound with a job identifier of JQE-6, an energy per atom of -195.4641, and formation energy per atom of 0.055?

In a tabular data structure, locate the cells that meet the requirements.

Determine the crystal system of the Mg-F compound with a job identifier of {}, an energy per atom of {}, and formation energy per atom of {}?


Question: For the material with identifier 1454, what is its formula energy?

In a tabular data structure, locate the cells that meet the requirements.

For the material with identifier {}, what is its formula energy?


Question: What is the overpotential in acidic conditions for an article published by CAS Ctr Excellence Nanosci (Facility) in the journal NANOSCALE?

In a tabular data structure, locate the cells that meet the requirements.

What is the overpotential in acidic conditions for an article published by {} (Facility) in the journal {}?


Question: What is the OptB88vdW bandgap for the material with formula KBi?

In a tabular data structure, locate the cells that meet the requirements.

What is the OptB88vdW bandgap for the material with formula {}?


Question: What is the total energy after optimization for a system with an OptB88-vdW bandgap of -129.68437497 and a conduction band minimum (CBM) of -0.2770000000000001?

In a tabular data structure, locate the cells that meet the requirements.

What is the total energy after optimization for a system with an OptB88-vdW bandgap of {} and a conduction band minimum (CBM) of {}?


Question: Does the catalyst Bi/Bi+3  contain alloying components? (0=no, 1=yes)

In a tabular data structure, locate the cells that meet the requirements.

Does the catalyst {} contain alloying components? (0=no, 1=yes)


Question: What is the nanoparticle dose (g/L) applied for Tris-2-chloroethyl phosphate under pH 9.0?

In a tabular data structure, locate the cells that meet the requirements.

What is the nanoparticle dose (g/L) applied for {} under pH {}?


Question: Which solvent type is paired with a surfactant percentage of 0.185 wt.%?

In a tabular data structure, locate the cells that meet the requirements.

Which solvent type is paired with a surfactant percentage of {} wt.%?


Question: Which database entry corresponds to a material with a band gap of 2.618?

In a tabular data structure, locate the cells that meet the requirements.

Which database entry corresponds to a material with a band gap of {}?


Question: What Illumination time(min) is needed for 96.0% degradation of MB at pH 10.0?

Degradation rate(%)
Pollutant
pH
Illumination time(min)

In a tabular data structure, locate the cells that meet the requirements.

What Illumination time(min) is needed for {}% degradation of {} at pH {}?


Question: What is the mean number of bonds (num_bonds_mean_0) associated with SMILES C(CCCC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2?

In a tabular data structure, locate the cells that meet the requirements.

What is the mean number of bonds (num_bonds_mean_0) associated with SMILES {}?


Question: What is the current density at 0.63 V (secondCA) when Mn is 0.7 and Fe is 0.3?

In a tabular data structure, locate the cells that meet the requirements.

What is the current density at 0.63 V (secondCA) when Mn is {} and Fe is {}?


Question: Determine the surface area (m²/cm³) of an MOF with minimum CO₂ adsorption 0.143114, largest cavity diameter 5.25 Å, and CO₂ pressure [0.01, 0.05, 0.1, 0.5, 2.5] bar.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface area (m²/cm³) of an MOF with minimum CO₂ adsorption {}, largest cavity diameter {} Å, and CO₂ pressure {} bar.


Question: What is the lanthanide ion concentration in solution for the compound with CIF filename 4345124.cif and publication year 2009?

In a tabular data structure, locate the cells that meet the requirements.

What is the lanthanide ion concentration in solution for the compound with CIF filename {} and publication year {}?


Question: What is the source (src) of the entry where the electronic dielectric contribution (diel_elec) is Huan_etal:SciDat(submitted) and the atomic energy is 3.95713?

In a tabular data structure, locate the cells that meet the requirements.

What is the source (src) of the entry where the electronic dielectric contribution (diel_elec) is {} and the atomic energy is {}?


Question: Identify the LUMO energy value associated with a HOMO energy level of -7.858648300170898.

In a tabular data structure, locate the cells that meet the requirements.

Identify the LUMO energy value associated with a HOMO energy level of {}.


Question: Which country's institution is associated with the article having DOI 10.1039/c7nr00460e?

In a tabular data structure, locate the cells that meet the requirements.

Which country's institution is associated with the article having DOI {}?


Question: What is the shear modulus (Gv) of a material with exfoliation energy 55.29 and Poisson’s ratio na?

In a tabular data structure, locate the cells that meet the requirements.

What is the shear modulus (Gv) of a material with exfoliation energy {} and Poisson’s ratio {}?


Question: Determine the formula_energy for the material with ID 1305 and formula K2O3Si.

In a tabular data structure, locate the cells that meet the requirements.

Determine the formula_energy for the material with ID {} and formula {}.


Question: What is the atomic weight of the element with BCC magnetic moment 0.4830855?

In a tabular data structure, locate the cells that meet the requirements.

What is the atomic weight of the element with BCC magnetic moment {}?


Question: Report the density of element B (ρb) for the material La0.925Sr0.075Fe0.925Ti0.075O3.

In a tabular data structure, locate the cells that meet the requirements.

Report the density of element B (ρb) for the material {}.


Question: What is the space group symbol for the compound with job ID JQE-5?

In a tabular data structure, locate the cells that meet the requirements.

What is the space group symbol for the compound with job ID {}?


Question: Which organic compound has an initial concentration of 1.3 mg/L under pH 7.7 and temperature 23°C?

In a tabular data structure, locate the cells that meet the requirements.

Which organic compound has an initial concentration of {} mg/L under pH {} and temperature {}°C?


Question: What reaction conditions are specified for the catalyst 10,8%NiRu(25:1)/SiO2-P?

{'Reaction': 'COmethanation', 'Temperature': '200oC', 'Pressure': '1atm', 'FlowGasComposition': 'nodata', 'GasFlowrate': 'nodata', 'GHSV': 'nodata', 'Catalystmass': 'nodata', 'TOF': 'nodata', 'Conversion': '100%', 'Selectivity': 'nodata', 'Yield': 'nodata', 'Article': 'MethanationofCOinhydrogen-richgasonNi–Ru/SiO2catalyst:ThetypeofactivesitesandNi–Rusynergisticeffect', 'Id': ''}

In a tabular data structure, locate the cells that meet the requirements.

What reaction conditions are specified for the catalyst {}?


Question:
What comments or metadata accompany the paper Calculation of prompt diphoton production cross sections at Tevatron and
  LHC energies?

In a tabular data structure, locate the cells that meet the requirements.

What comments or metadata accompany the paper {}?


Question: What is the CO₂ adsorption pressure (bar) for an MOF with absolute adsorption of [0.00047801100000000003, 0.00274857, 0.0083652, 0.0297562, 0.156071]?

In a tabular data structure, locate the cells that meet the requirements.

What is the CO₂ adsorption pressure (bar) for an MOF with absolute adsorption of {}?


Question: Retrieve the solvent type used for Ca ion 81 mM, synthesis time 89 min 0 sec, and surfactant type Myristyltrimethylammonium bromide.

Ca ion, mM
Synthesis time
Surfactant type
Solvent type

In a tabular data structure, locate the cells that meet the requirements.

Retrieve the solvent type used for Ca ion {} mM, synthesis time {}, and surfactant type {}.


Question: Report the density of element B (ρb) for the material BaTi0.97Mo0.03O3.

In a tabular data structure, locate the cells that meet the requirements.

Report the density of element B (ρb) for the material {}.


Question: Determine the OptB88vdW-derived bandgap of the material with formula FeO2?

In a tabular data structure, locate the cells that meet the requirements.

Determine the OptB88vdW-derived bandgap of the material with formula {}?


Question: What type of CIF data corresponds to the compound [Pc2Dy]TBA:[Pc2Y]TBA = 1/4 published in 2003?

In a tabular data structure, locate the cells that meet the requirements.

What type of CIF data corresponds to the compound {} published in {}?


Question: At what temperature in Kelvin (K) is the magnetization per gram 36.0 emu/g recorded?

In a tabular data structure, locate the cells that meet the requirements.

At what temperature in Kelvin (K) is the magnetization per gram {} emu/g recorded?


Question: Provide the entry ID for a material that has a stability metric of 0.139558475603449 and band gap of 0.0.

In a tabular data structure, locate the cells that meet the requirements.

Provide the entry ID for a material that has a stability metric of {} and band gap of {}.


Question: What is the ionic dielectric contribution (diel_ion) for the entry with atomic energy 6.02409 and label -4.81331?

In a tabular data structure, locate the cells that meet the requirements.

What is the ionic dielectric contribution (diel_ion) for the entry with atomic energy {} and label {}?


Question: Find the density of element A (ρa) when the radius (Ra) is 124.813, ionization energy (I1a) is 5.91, and melting temperature (A_Tm) is 675.65.

In a tabular data structure, locate the cells that meet the requirements.

Find the density of element A (ρa) when the radius (Ra) is {}, ionization energy (I1a) is {}, and melting temperature (A_Tm) is {}.


Question: What is the tolerance factor (t) of the perovskite material Bi0.5Na0.5TiO3?

In a tabular data structure, locate the cells that meet the requirements.

What is the tolerance factor (t) of the perovskite material {}?


Question: Determine the heat capacity (Cv) for a material with HOMO energy -7.099450588226318, LUMO energy 1.668057918548584, and identifier 8.0.

In a tabular data structure, locate the cells that meet the requirements.

Determine the heat capacity (Cv) for a material with HOMO energy {}, LUMO energy {}, and identifier {}.


Question: What is the zero-point vibrational energy (ZPVE) of a molecule with SMILES notation CC#C and an enthalpy (H) of 4.5418355117079?

In a tabular data structure, locate the cells that meet the requirements.

What is the zero-point vibrational energy (ZPVE) of a molecule with SMILES notation {} and an enthalpy (H) of {}?


Question: Who submitted the paper titled Alejandro Corichi?

Polymer Quantum Mechanics and its Continuum Limit

In a tabular data structure, locate the cells that meet the requirements.


Question: What is the support material used when the primary metal (M1) is Dy?

In a tabular data structure, locate the cells that meet the requirements.

What is the support material used when the primary metal (M1) is {}?


Question: Provide the calculated PBE bandgap for the material CeAlO3:

In a tabular data structure, locate the cells that meet the requirements.

Provide the calculated PBE bandgap for the material {}:


Question: What is the Methyl adsorption energy (CH3Ead) of a system combining Base Be and Dope C?

In a tabular data structure, locate the cells that meet the requirements.

What is the Methyl adsorption energy (CH3Ead) of a system combining Base {} and Dope {}?


Question: Determine Y concentration when Ca is 0.8 and La is 0.2.

In a tabular data structure, locate the cells that meet the requirements.

Determine Y concentration when Ca is {} and La is {}.


Question: What is the activation energy (eV) for surface -1 (identifier 0) with adsorbed hydrogen CO2*?

In a tabular data structure, locate the cells that meet the requirements.

What is the activation energy (eV) for surface {} (identifier {}) with adsorbed hydrogen {}?


Question: What is the conduction band minimum (OptB88-vdW) for a system with a final optimized energy of -207.57252903?

In a tabular data structure, locate the cells that meet the requirements.

What is the conduction band minimum (OptB88-vdW) for a system with a final optimized energy of {}?


Question: Identify the minimum CO₂ adsorption capacity for an MOF with largest cavity diameter 21.25 Å, pore limiting diameter 19.75 Å, and pressure [0.01, 0.05, 0.1, 0.5, 2.5] bar.

In a tabular data structure, locate the cells that meet the requirements.

Identify the minimum CO₂ adsorption capacity for an MOF with largest cavity diameter {} Å, pore limiting diameter {} Å, and pressure {} bar.


Question: Find the density of element B (ρb) when the radius of element B (Rb) is 60.392.

In a tabular data structure, locate the cells that meet the requirements.

Find the density of element B (ρb) when the radius of element B (Rb) is {}.


Question: What is the PBE method lattice constant for the perovskite material with identifier Perov-9?

In a tabular data structure, locate the cells that meet the requirements.

What is the PBE method lattice constant for the perovskite material with identifier {}?


Question: What is the source (src) of the entry with ID Tashiro_etal:J.Polym.Sci.PartB:Polym.Phys.39.1296(2001)?

In a tabular data structure, locate the cells that meet the requirements.

What is the source (src) of the entry with ID {}?


Question: Find the partial pressure of argon (Par) when the methane partial pressure (Pch4) is 0.91, oxygen partial pressure (Po2) is 0.09, and temperature is 643°C.

In a tabular data structure, locate the cells that meet the requirements.

Find the partial pressure of argon (Par) when the methane partial pressure (Pch4) is {}, oxygen partial pressure (Po2) is {}, and temperature is {}°C.


Question: Where is the file stored for the material with prototype structure identifier A_13_spg166?

In a tabular data structure, locate the cells that meet the requirements.

Where is the file stored for the material with prototype structure identifier {}?


Question: Determine the electron affinity of element A (EAa) in the material La0.925Sr0.075Fe0.925Ti0.075O3.

In a tabular data structure, locate the cells that meet the requirements.

Determine the electron affinity of element A (EAa) in the material {}.


Question: What is the surface area (m²/g) of the MOF identified by ID hMOF-5024984?

In a tabular data structure, locate the cells that meet the requirements.

What is the surface area (m²/g) of the MOF identified by ID {}?


Question: What vacancy formation energy is associated with the material Ti3Cu3O?

In a tabular data structure, locate the cells that meet the requirements.

What vacancy formation energy is associated with the material {}?


Question: What is the ID of the superconducting material exhibiting a Tc of 0.755?

In a tabular data structure, locate the cells that meet the requirements.

What is the ID of the superconducting material exhibiting a Tc of {}?


Question: What is the hydrogen production rate (RH2) of the material La0.85Sr0.15FeO3?

In a tabular data structure, locate the cells that meet the requirements.

What is the hydrogen production rate (RH2) of the material {}?


Question: What is the secondary B2 site cation in the perovskite referenced as [A111]?

In a tabular data structure, locate the cells that meet the requirements.

What is the secondary B2 site cation in the perovskite referenced as {}?


Question: What is the secondary metal component (M2) for catalysts with primary metal atom count (M1_atom_number) of 25, support identifier (Support_ID) 4, and CO2 selectivity (CO2s) of 15.55?

In a tabular data structure, locate the cells that meet the requirements.

What is the secondary metal component (M2) for catalysts with primary metal atom count (M1_atom_number) of {}, support identifier (Support_ID) {}, and CO2 selectivity (CO2s) of {}?


Question: If feature 45 is SrFeO3, which perovskite compound matches this value?

In a tabular data structure, locate the cells that meet the requirements.

If feature 45 is {}, which perovskite compound matches this value?


Question: What is the magnetic moment (mu_b) for ID mp-1001113 with shear modulus -27.758493782833494?

In a tabular data structure, locate the cells that meet the requirements.

What is the magnetic moment (mu_b) for ID {} with shear modulus {}?


Question: What is the magnetic moment (magmom_oszicar) for the material with job ID JVASP-90856?

In a tabular data structure, locate the cells that meet the requirements.

What is the magnetic moment (magmom_oszicar) for the material with job ID {}?


Question: Determine the final simulation energy for the surface structure named Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Determine the final simulation energy for the surface structure named {}.


Question: Which space group number (sgNumber) corresponds to the file identifier 1000027?

In a tabular data structure, locate the cells that meet the requirements.

Which space group number (sgNumber) corresponds to the file identifier {}?


Question: What is the Wyckoff position notation linked to entry ID JVASP-14812_Sm_c?

In a tabular data structure, locate the cells that meet the requirements.

What is the Wyckoff position notation linked to entry ID {}?


Question: How many atoms are in the unit cell of the material with job ID JVASP-22556?

In a tabular data structure, locate the cells that meet the requirements.

How many atoms are in the unit cell of the material with job ID {}?


Question: Determine the journal impact factor for an article published by the institution CAEP in Peoples R China country.

In a tabular data structure, locate the cells that meet the requirements.

Determine the journal impact factor for an article published by the institution {} in {} country.


Question: What is the entry ID of a material with delta_e 0.0978438718534491 and band gap 0.0?

In a tabular data structure, locate the cells that meet the requirements.

What is the entry ID of a material with delta_e {} and band gap {}?


Question: What is the simplified chemical formula of the material with a unit cell volume of 100.73231035205684?

In a tabular data structure, locate the cells that meet the requirements.

What is the simplified chemical formula of the material with a unit cell volume of {}?


Question: What is the secondary anion molar percentage when the primary cation is 29.0 and the oxygen pressure is 0.084?

In a tabular data structure, locate the cells that meet the requirements.

What is the secondary anion molar percentage when the primary cation is {} and the oxygen pressure is {}?


Question: Find the electronegativity of element B (χpb) if the radius ratio (Ra/Rb) is 1.984, ionization energy of A (I1a) is 5.248, and tolerance factor (t) is 0.931.

In a tabular data structure, locate the cells that meet the requirements.

Find the electronegativity of element B (χpb) if the radius ratio (Ra/Rb) is {}, ionization energy of A (I1a) is {}, and tolerance factor (t) is {}.