Question: Determine the formation energy (eV/atom) of the compound with material composition Ba2Dy6Fe8O24.

Material Composition
formation_energy (eV/atom)

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

Determine the formation energy (eV/atom) of the compound with material composition {}.


Question: What is the crystal structure lattice matrix data (atoms) of the compound with numerical identifier 6 and species H2OHCOOH?

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

What is the crystal structure lattice matrix data (atoms) of the compound with numerical identifier {} and species {}?


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BeAlB when the SCF valence band maximum (scf_vbm) is 7.388.

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

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Which journal published the article with DOI 10.1016/j.apsusc.2019.143710?

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

Which journal published the article with DOI {}?


Question: Determine the activation energy (eV) for element Au (atomic number 79) 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: What desorption temperature (DT) corresponds to the molecular formula PrFeO3?

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

What desorption temperature (DT) corresponds to the molecular formula {}?


Question: What is the lattice parameter c for the entry with lattice parameters a of 18.25099 and b of 8.814?

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

What is the lattice parameter c for the entry with lattice parameters a of {} and b of {}?


Question: Which research facility in CA 95064 USA contributed to this study?

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

Which research facility in {} contributed to this study?


Question: What is the CSM value reported for the molecular symmetry of compound [Pc2Tb]TBA:[Pc2Y]TBA = 1/50?

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

What is the CSM value reported for the molecular symmetry of compound {}?


Question: What is the hydrothermal method usage status (1=yes) for an article from ELECTROCHIMICA ACTA (Journal) with 97 citations?

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

What is the hydrothermal method usage status (1=yes) for an article from {} (Journal) with {} citations?


Question: How much energy above hull does a material exhibit if its Goldschmidt TF is 0.918647821674, octahedral_factor is 0.452857142857, and s-orbital B-site electrons are unfilled in the range 0?

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

How much energy above hull does a material exhibit if its Goldschmidt TF is {}, octahedral_factor is {}, and s-orbital B-site electrons are unfilled in the range {}?


Question: What initial concentration (mg/L) of Nitrobenzene correlates with reference 1.0?

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

What initial concentration (mg/L) of {} correlates with reference {}?


Question: What is the stress tensor for the compound in the trigonal crystal system, with a space group symbol of P-3m1 and formula As?

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

What is the stress tensor for the compound in the {} crystal system, with a space group symbol of {} and formula {}?


Question: Find the internal energy (U) for a sample that has a statistical correlation coefficient (R²) of -4.02684653612837 and a heat capacity (Cv) of -6.19729982493282.

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

Find the internal energy (U) for a sample that has a statistical correlation coefficient (R²) of {} and a heat capacity (Cv) of {}.


Question: What is the tolerance factor (t) when element A has a radius (Ra) of 131.82, element B has a radius (Rb) of 66.45, and the electronegativity of A (χpa) is 0.91?

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

What is the tolerance factor (t) when element A has a radius (Ra) of {}, element B has a radius (Rb) of {}, and the electronegativity of A (χpa) is {}?


Question: Identify the total calculated energy for the compound stored in folder '/rk2/knc6/UniveralTB/julia_data/Li_kspace/POSCAR_As_221_vnscf_vol_1', having 2 atoms and an indirect band gap of 0.0?

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

Identify the total calculated energy for the compound stored in folder {}, having {} atoms and an indirect band gap of {}?


Question: Specify the formation energy (e_form) of the material with formula Mo3P:

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

Specify the formation energy (e_form) of the material with formula {}:


Question: How much magnetic moment (mu_b) does the material with formula CeAlO3 exhibit?

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

How much magnetic moment (mu_b) does the material with formula {} exhibit?


Question: Find the e_hull for ID mp-1000487 with a formation energy (e_form) of -3.60725811675:

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

Find the e_hull for ID {} with a formation energy (e_form) of {}:


Question: What is the volume (cubic angstroms) of the compound with the formula Nd1Zn5?

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

What is the volume (cubic angstroms) of the compound with the formula {}?


Question: What potential was applied to the element -Pb to generate shear modulus (Voigt) results of 16.208000000000002?

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

What potential was applied to the element {} to generate shear modulus (Voigt) results of {}?


Question: What is the bandgap (eV) of the material listed under reference [S34]?

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

What is the bandgap (eV) of the material listed under reference {}?


Question: For materials using Base Be and Composition BeBe, what is the Reaction energy (ReactionE)?

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

For materials using Base {} and Composition {}, what is the Reaction energy (ReactionE)?


Question: What stirring speed optimizes synthesis with Ca ion 216 mM, HCO3 ion 200 mM, and solvent 0.0%?

Ca ion, mM
HCO3 ion, mM
Solvent, % vol.
Stirring, rpm

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

What stirring speed optimizes synthesis with Ca ion {} mM, HCO3 ion {} mM, and solvent {}%?


Question: Find the density of element B (ρb) when the radius of element B (Rb) is 67.06.

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 similarity score of perovskite SrCoO3 when feature 25 is 0.012656?

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

What is the similarity score of perovskite {} when feature 25 is {}?


Question: What is the crystal structure lattice matrix data (atoms) of the compound with numerical identifier 10 and species CH3SeH?

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

What is the crystal structure lattice matrix data (atoms) of the compound with numerical identifier {} and species {}?


Question: If a material has a delta_e of 0.41234490060345 and stability of 0.41234490060345, what is its band gap?

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

If a material has a delta_e of {} and stability of {}, what is its band gap?


Question: What is the electron affinity of element B (EAb) when its first ionization energy (I1b) is 6.815?

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

What is the electron affinity of element B (EAb) when its first ionization energy (I1b) is {}?


Question: Determine the source identifier of the material with total magnetization 0.0887066 and energy per atom of -6.7996637133333335.

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

Determine the source identifier of the material with total magnetization {} and energy per atom of {}.


Question: What bulk modulus corresponds to a material with gap pbe 0.0 and mu_b 0.0002568?

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

What bulk modulus corresponds to a material with gap pbe {} and mu_b {}?


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 70.9734215852 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: At a Reaction duration (Time) of 1.28 hours, what is the corresponding Hydrofluoric acid quantity (HF)?

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

At a Reaction duration (Time) of {} hours, what is the corresponding Hydrofluoric acid quantity (HF)?


Question: Determine the reaction energy (eV) for element Pt (atomic number 78) on surface -100.

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

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


Question: What conversion yield (C2y) is achieved when the primary metal (M1) is K, secondary metal (M2) is B, and process temperature is 791°C?

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

What conversion yield (C2y) is achieved when the primary metal (M1) is {}, secondary metal (M2) is {}, and process temperature is {}°C?


Question: Provide the atomic energy (atom_en) for the entry using the -6.10137 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 enthalpy of formation at 0K (kJ/mol) for the compound with species H2OCH3OCH3 and HOMO energy level -0.26658 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: What is the indirect band gap of the compound in the '/rk2/knc6/UniveralTB/julia_data/Li_kspace/POSCAR_As_221_vnscf_vol_2' source folder with a space group number of 221 and 2 atoms?

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

What is the indirect band gap of the compound in the {} source folder with a space group number of {} and {} atoms?


Question: Which composition has a coercivity value of 145.0 kA/m?

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

Which composition has a coercivity value of {} kA/m?


Question: For Job ID cc-8, what is the crystal structure lattice matrix data (atoms)?

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

For Job ID {}, what is the crystal structure lattice matrix data (atoms)?


Question: Calculate the first ionization energy of element B (I1b) in materials with Ra = 116.5 Å, χpb = 1.57, and A_Tb = 1400.2 K.

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

Calculate the first ionization energy of element B (I1b) in materials with Ra = {} Å, χpb = {}, and A_Tb = {} K.


Question: Identify the reference identifier for a material with primary B site Ti, secondary B2 site Ta, and cycle3 performance 180.7.

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

Identify the reference identifier for a material with primary B site {}, secondary B2 site {}, and cycle3 performance {}.


Question: Calculate the conduction band minimum (surf_cbm) for material ErSbPd and surface Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 3.907142236189986.

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: Determine the ID for the material whose formula is Pb0.5Ca1Sr2Y0.5Cu2O6.97.

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

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


Question: What potential was applied to the element -O-Si to generate shear modulus (Voigt) results of 46.25066666666667?

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

What potential was applied to the element {} to generate shear modulus (Voigt) results of {}?


Question: For the material with net magnetic moment 3.88 and source CSD, provide its DOI.

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

For the material with net magnetic moment {} and source {}, provide its DOI.


Question: Calculate the melting temperature of element A (A_Tm) for materials with Ra = 110.5 Å and density (ρa) = 6.215 g/cm³.

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

Calculate the melting temperature of element A (A_Tm) for materials with Ra = {} Å and density (ρa) = {} g/cm³.


Question: What is the Catalyst loading (g/l) for a photocatalyst with an SBET of 59.75 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 optimal methane partial pressure (Pch4) when using tertiary metal (M3) none with support material Sn at a temperature of 750°C?

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

What is the optimal methane partial pressure (Pch4) when using tertiary metal (M3) {} with support material {} at a temperature of {}°C?


Question: What nanoparticle dose (g/L) yielded a reaction rate (-log(k)) of 1.875 for 0.6068?

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

What nanoparticle dose (g/L) yielded a reaction rate (-log(k)) of {} for {}?


Question: Determine the Support material used when Metal 3 component is Tb, PAr is 0.15 atm, and C₂ yield is 3.8%?

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

Determine the Support material used when Metal 3 component is {}, PAr is {} atm, and C₂ yield is {}%?


Question: What unit is associated with a measured value of 265?

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

What unit is associated with a measured value of {}?


Question: What is the DOI for the paper authored by C. Bal\'azs, E. L. Berger, P. M. Nadolsky, C.-P. Yuan and categorized under hep-ph?

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

What is the DOI for the paper authored by {} and categorized under {}?


Question: What reaction solution is associated with a preparation method of 50vol％ CH3OH?

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

What reaction solution is associated with a preparation method of {}?


Question: Determine the electron affinity of element A (EAa) in the material BaTi0.98Mo0.02O3.

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 bandgap (gap pbe) of the material with formula Mo3P and an e_hull of 0.0?

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

What is the bandgap (gap pbe) of the material with formula {} and an e_hull of {}?


Question: What is the HSE-calculated bandgap for the material with a PBE lattice constant of 5.76 Å and a tolerance factor of 0.951?

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

What is the HSE-calculated bandgap for the material with a PBE lattice constant of {} Å and a tolerance factor of {}?


Question: Find the Tc of the material with ID 4010 and formula Pr0.91La1Ce0.09Cu1O4.

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

Find the Tc of the material with ID {} and formula {}.


Question: Provide the calculated PBE bandgap for the material K(CoSe)2:

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

Provide the calculated PBE bandgap for the material {}:


Question: Retrieve the thermodynamic stability metric of the material identified by entry ID 472983.0.

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

Retrieve the thermodynamic stability metric of the material identified by entry ID {}.


Question: Calculate the fitted band gap (egap_fit) for a material with AFLOWLIB UID c2375c2dfa108fbb and Bader net charges of [1.8714, 0.1206, -0.664, -0.664, -0.664].

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

Calculate the fitted band gap (egap_fit) for a material with AFLOWLIB UID {} and Bader net charges of {}.


Question: What conduction band minimum (CBM) corresponds to a bandgap of -0.4756 and an alignment offset of -0.1592672289933379?

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

What conduction band minimum (CBM) corresponds to a bandgap of {} and an alignment offset of {}?


Question: What is the energy per atom for the material with material ID 2dm-9 and exfoliation energy per atom of 0.18241974124999993?

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

What is the energy per atom for the material with material ID {} and exfoliation energy per atom of {}?


Question: What is the coulombic efficiency percentage achieved by a Re material catalyst with nanostructuring set to 0.0 and a pH of 7.0?

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

What is the coulombic efficiency percentage achieved by a {} material catalyst with nanostructuring set to {} and a pH of {}?


Question: What is the C₂ hydrocarbon selectivity when the primary anion is 16.0, secondary cation is 0.0, and temperature is 742.0?

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

What is the C₂ hydrocarbon selectivity when the primary anion is {}, secondary cation is {}, and temperature is {}?


Question: What degradation efficiency (%) was achieved for material MIL-101 at pH 2.2 with an illumination time of 10 minutes?

Material
pH
Illumination time (min)
Degradation efficiency (%)

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

What degradation efficiency (%) was achieved for material {} at pH {} with an illumination time of {} minutes?


Question: What is the quaternary cation identifier when its molar percentage is 0.2?

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

What is the quaternary cation identifier when its molar percentage is {}?


Question: What is the tolerance factor (t) when element A has a radius (Ra) of 138.8, element B has a radius (Rb) of 72.0, and the electronegativity of A (χpa) is 0.96?

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

What is the tolerance factor (t) when element A has a radius (Ra) of {}, element B has a radius (Rb) of {}, and the electronegativity of A (χpa) is {}?


Question: For a molecule with primary vibrational frequency (omega1) of 0.02247121663841 and Gibbs free energy (G) of 4.57570144279915, what is its optimized structure (SMILES_relaxed)?

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

For a molecule with primary vibrational frequency (omega1) of {} and Gibbs free energy (G) of {}, what is its optimized structure (SMILES_relaxed)?


Question: What potential was applied to the element -Pb to generate shear modulus (Voigt) results of 5.794?

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

What potential was applied to the element {} to generate shear modulus (Voigt) results of {}?


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

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: State the energy per atom for the material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'P2', 'number': 3, 'point_group': '2', 'crystal_system': 'monoclinic', 'hall': 'P 2y'}.

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

State the energy per atom for the material in space group {}.


Question: What Methyl adsorption energy (CH3Ead) occurs in Composition BeH paired with Base Be?

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

What Methyl adsorption energy (CH3Ead) occurs in Composition {} paired with Base {}?


Question: What is the HM symbol for the compound with the abbreviation Gd2Rh4?

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

What is the HM symbol for the compound with the abbreviation {}?


Question: What is the statistical correlation coefficient (R²) for a molecule with SMILES_relaxed structure C#N and a dipole moment (mu) of 0.14680008939016?

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: Find the stability (e_hull) of the compound Hf2S with a bulk modulus of 131.4023301801204 and magnetic moment (mu_b) of 6.11e-05.

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

Find the stability (e_hull) of the compound {} with a bulk modulus of {} and magnetic moment (mu_b) of {}.


Question: What is the ionic contribution to the Goldschmidt tolerance factor when the total tolerance factor is 0.97600899124?

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: Find the total dielectric constant (diel_tot) of the entry with the unique identifier 3.23406 and processed using the 30 method.

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

Find the total dielectric constant (diel_tot) of the entry with the unique identifier {} and processed using the {} method.


Question: Determine the conduction band minimum (CBM) for a system with a final energy of -168.5512116 and a valence band maximum (VBM) of 4.7106.

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

Determine the conduction band minimum (CBM) for a system with a final energy of {} and a valence band maximum (VBM) of {}.


Question: For materials using Base Be and Composition BeC, what is the Reaction energy (ReactionE)?

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

For materials using Base {} and Composition {}, what is the Reaction energy (ReactionE)?


Question: Provide the slope in CSM analysis for the compound [Dy(L6-2H)(NO3)2(DMF)2](DMF) within the 0.0 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: Which journal published the article with DOI 10.1016/j.nanoen.2015.10.014?

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

Which journal published the article with DOI {}?


Question: What is the total magnetization of the material with a bandgap of 2.2099?

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

What is the total magnetization of the material with a bandgap of {}?


Question: What is the enthalpy (H) of a material with internal energy (U0) of -20.86277961730957 and zero-point vibrational energy 1.3934406042099?

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

What is the enthalpy (H) of a material with internal energy (U0) of {} and zero-point vibrational energy {}?


Question: Find the heat capacity (Cv) for the material with identifier 1.0.

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

Find the heat capacity (Cv) for the material with identifier {}.


Question: For an entry where the BP86 Scharber Jsc is 51.7516465031, what is the BP86 LUMO energy level?

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

For an entry where the BP86 Scharber Jsc is {}, what is the BP86 LUMO energy level?


Question: Determine the CH4Ead for the Dope element N when integrated into Composition BeN.

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

Determine the CH4Ead for the Dope element {} when integrated into Composition {}.


Question: Determine the superconducting transition temperature of the material with ID 4837 and formula La1.85Ca0.989Sr0.161Cu2O5.93.

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

Determine the superconducting transition temperature of the material with ID {} and formula {}.


Question: What is the magnetic moment (magmom_oszicar) for the material with job ID JVASP-10?

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: Given the optimized structure C (SMILES_relaxed) and a Gibbs free energy (G) of 5.75764468354196, what is its primary vibrational frequency (omega1)?

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

Given the optimized structure {} (SMILES_relaxed) and a Gibbs free energy (G) of {}, what is its primary vibrational frequency (omega1)?


Question: Identify the Reaction energy (ReactionE) for a Composition of BeLi and Base Be.

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

Identify the Reaction energy (ReactionE) for a Composition of {} and Base {}.


Question: Provide the average maximum potential (avg_max) for surface structure Surface-JVASP-1750_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 solution concentration recorded for the compound [Pc2Tb]TBA:[Pc2Y]TBA = 1/50?

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

What is the solution concentration recorded for the compound {}?


Question: What Hydroxide ion concentration (OH) is required when Silicon molar ratio (Si) is 0.05, Germanium molar ratio (Ge) is 1, and Amorphous content indicator (Am) is 0.05?

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

What Hydroxide ion concentration (OH) is required when Silicon molar ratio (Si) is {}, Germanium molar ratio (Ge) is {}, and Amorphous content indicator (Am) is {}?


Question: Report the X site element for a material where the primary A site is Ba, tertiary A site is La, and formation energy is -1.00942982564 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 is the ionic dielectric contribution (diel_ion) for the entry with atomic energy 0.500587 and label -6.10137?

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: What surface energy values are measured for the material Al4Cu9?

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

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


Question: Which elastic tensor is recorded for the material with job ID JVASP-13526?

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

Which elastic tensor is recorded for the material with job ID {}?


Question: What is the band alignment offset if the OptB88-vdW bandgap is -0.4502999999999995 and the conduction band minimum (CBM) is 5.1609?

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

What is the band alignment offset if the OptB88-vdW bandgap is {} and the conduction band minimum (CBM) is {}?


Question: What is the prototype structure identifier for the material with ID agm004141649?

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

What is the prototype structure identifier for the material with ID {}?


Question: What is the density of element B (ρb) for materials with RH2 = 47.0 µmol h-1 g-1 and molar mass (M) = 196.44 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 oxygen partial pressure is used at a reaction temperature of 750.0?

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

What oxygen partial pressure is used at a reaction temperature of {}?


Question: Identify the unit cell volume (Å³) for a material with element D as H, lattice parameter 3.5994211706 Å, and En value 2.

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

Identify the unit cell volume (Å³) for a material with element D as {}, lattice parameter {} Å, and En value {}.


Question: What is the secondary B site element in a material with a primary A site of Ba, tertiary A site of Pr, and formation energy of -1.04762935746 eV/atom?

A site #1
A site #3
formation_energy (eV/atom)
B site #2

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

What is the secondary B site element in a material with a primary A site of {}, tertiary A site of {}, and formation energy of {} eV/atom?


Question: What is the voltage (-V vs. RHE) for the catalyst named Electrodeposited Sn?

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

What is the voltage (-V vs. RHE) for the catalyst named {}?


Question: What percentage of Gold (Au) is present in an HEA with Platinum (Pt) at 18.6%, Ruthenium (Ru) at 28.5%, and Onset potential of 0.508686 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: Identify the space group number of a material with shear modulus (G) na GPa and formula MoW3Se2S6.

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: Determine the HOMO energy level (eV) for the compound named 6 with InChI identifier InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H.

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

Determine the HOMO energy level (eV) for the compound named {} with InChI identifier {}.


Question: Determine the shear modulus resistance of material K(CoSe)2:

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

Determine the shear modulus resistance of material {}:


Question: What are the elastic properties of the material composed of ['Co', 'Mn', 'Ni', 'O', 'P'] with a density of 3.501149800046778?

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

What are the elastic properties of the material composed of {} with a density of {}?


Question: What is the zero-point vibrational energy (zpve) for the material with internal energy at 0K (U0) of -12.005853652954102?

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

What is the zero-point vibrational energy (zpve) for the material with internal energy at 0K (U0) of {}?


Question: Given a conduction band minimum (CBM) of 5.258, what is the total energy after optimization?

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

Given a conduction band minimum (CBM) of {}, what is the total energy after optimization?


Question: What is the temperature in Kelvin corresponding to a magnetic flux density of 363.0 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:
Which authors contributed to the paper titled Paul Harvey, Bruno Merin, Tracy L. Huard, Luisa M. Rebull, Nicholas
  Chapman, Neal J. Evans II, Philip C. Myers?

The Spitzer c2d Survey of Large, Nearby, Insterstellar Clouds. IX. The
  Serpens YSO Population As Observed With IRAC and MIPS

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

Which authors contributed to the paper titled {}?


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 11.63?

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: What is the B-site d-orbital electron range for a material composed of Ba2Dy6Fe8O24 with a formation energy of -1.74680618871?

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

What is the B-site d-orbital electron range for a material composed of {} with a formation energy of {}?


Question: Given PBE and HSE bandgaps of 1.26 eV and 3.53 eV, what is the refractive index (Ref_ind) of the material?

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

Given PBE and HSE bandgaps of {} eV and {} eV, what is the refractive index (Ref_ind) of the material?


Question: What is the unit cell formula of the material with a density of 4.002798906092511?

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

What is the unit cell formula of the material with a density of {}?


Question: What is the OptB88vdW bandgap of the material with job ID JVASP-28634 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 job identifier for the Mg-F compound with formula Li, crystal system orthorhombic, and a formation energy per atom of 0.0607?

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

What is the job identifier for the Mg-F compound with formula {}, crystal system {}, and a formation energy per atom of {}?


Question: What is the band gap for the material with simplified formula In3Ga in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'I4/mmm', 'number': 139, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-I 4 2'}?

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

What is the band gap for the material with simplified formula {} in space group {}?


Question: For the perovskite compound Cd0.5Zn0.5S, what is the cycle5 performance when the primary A site is Zn and the primary B site is Cd?

Full Name of Perovskite
A site
B site
cycle5

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

For the perovskite compound {}, what is the cycle5 performance when the primary A site is {} and the primary B site is {}?


Question: What carbonate ion (CO3) concentration occurs when bicarbonate (HCO3) is 52 mM?

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

What carbonate ion (CO3) concentration occurs when bicarbonate (HCO3) is {} mM?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaNaBr and having a surface conduction band minimum (surf_cbm) of -0.353?

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: What reference number (Ref.) is linked to the perovskite oxide LaMg0.6Cr0.4O3?

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

What reference number (Ref.) is linked to the perovskite oxide {}?


Question: What is the space group symbol for the material with job ID JVASP-90856?

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 is the electronic permittivity (Eps_elec) of the perovskite with a HSE bandgap of 3.41 eV and a PBE decomposition energy of -0.15 eV?

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

What is the electronic permittivity (Eps_elec) of the perovskite with a HSE bandgap of {} eV and a PBE decomposition energy of {} eV?


Question: Determine the reaction temperature needed for a catalyst with primary cation 50.0 and secondary anion 0.0 to achieve a C₂ selectivity abbreviation of 4.8.

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

Determine the reaction temperature needed for a catalyst with primary cation {} and secondary anion {} to achieve a C₂ selectivity abbreviation of {}.


Question: For a molecule with primary vibrational frequency (omega1) of 1.51212077045889 and Gibbs free energy (G) of 6.53867256157596, what is its optimized structure (SMILES_relaxed)?

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

For a molecule with primary vibrational frequency (omega1) of {} and Gibbs free energy (G) of {}, what is its optimized structure (SMILES_relaxed)?


Question: At what calcination temperature (CT) was preparation method 3 applied to achieve a desorption temperature of 80℃?

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

At what calcination temperature (CT) was preparation method {} applied to achieve a desorption temperature of {}℃?


Question: What are the vacancy formation factors for the material with bulk energy 60.7932 and job identifier JVASP-867?

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

What are the vacancy formation factors for the material with bulk energy {} and job identifier {}?


Question: How many distinct elements are in the material with composition Ba2La6Co8O24?

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

How many distinct elements are in the material with composition {}?


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

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

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


Question: For a system with a final energy of -385.24643015 and a band alignment offset of -0.5775227899807884, 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: What surface area (m²/g) corresponds to primary element A In and substitution element A1 Sr?

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

What surface area (m²/g) corresponds to primary element A {} and substitution element A1 {}?


Question: What is the shear modulus (G) of the material with job ID JVASP-86726?

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

What is the shear modulus (G) of the material with job ID {}?


Question: What is the total energy per atom for the material with source ID mp-582549 and a bandgap of 2.2099?

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

What is the total energy per atom for the material with source ID {} and a bandgap of {}?


Question: What is the total magnetization of the material classified as oxide oxide with ICSD ID [251000]?

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

What is the total magnetization of the material classified as {} oxide with ICSD ID {}?


Question: What gamma prime phase size (nm) results from a Cobalt content of 80.0%, Nickel content of 0.0%, and aging at 800.0°C for 4.0 hours?

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

What gamma prime phase size (nm) results from a Cobalt content of {}%, Nickel content of {}%, and aging at {}°C for {} hours?


Question: Where is the file stored for the material with prototype structure identifier A_11_spg194?

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 reaction temperature needed for a catalyst with primary cation 78.0 and secondary anion 0.0 to achieve a C₂ selectivity abbreviation of 1.3.

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

Determine the reaction temperature needed for a catalyst with primary cation {} and secondary anion {} to achieve a C₂ selectivity abbreviation of {}.


Question: What is the hydrothermal method usage status (1=yes) for an article from NANO ENERGY (Journal) with 164 citations?

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

What is the hydrothermal method usage status (1=yes) for an article from {} (Journal) with {} citations?


Question: How does pore volume (cm³/g) vary for materials with surface area 180.41 m²/g, pH 6.3, and illumination time 5 minutes?

Surface area (m2/g)
pH
Illumination time (min)
Pore Volume (cm3/g)

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

How does pore volume (cm³/g) vary for materials with surface area {} m²/g, pH {}, and illumination time {} minutes?


Question: Which catalyst composition corresponds to reaction conditions {'Reaction': 'CO2methanation', 'Temperature': '250oC', 'Pressure': '1atm', 'FlowGasComposition': '10%CO2,40%H2,5%N2,45%He', 'GasFlowrate': '50mL/min', 'GHSV': 'nodata', 'Catalystmass': '100mg', 'TOF': 'nodata', 'Conversion': 'nodata', 'Selectivity': '96,7%', 'Yield': 'nodata', 'Article': 'IsolatedPlatinumAtomsinNi/γ-Al2O3forSelectiveHydrogenationofCO2towardCH4', 'Id': ''}?

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

Which catalyst composition corresponds to reaction conditions {}?


Question: What is the report number for the paper submitted by Yue Hin Pong in the cond-mat.mes-hall category?

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

What is the report number for the paper submitted by {} in the {} category?


Question: Determine the electronic polarizability (alpha) for the molecule with SMILES notation O.

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

Determine the electronic polarizability (alpha) for the molecule with SMILES notation {}.


Question: For entry ID 7, what is the B3LYP Scharber Jsc value?

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

For entry ID {}, what is the B3LYP Scharber Jsc value?


Question: What is the enthalpy (H) of a material with internal energy (U0) of -29.065597534179688 and zero-point vibrational energy 1.5077829360961914?

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

What is the enthalpy (H) of a material with internal energy (U0) of {} and zero-point vibrational energy {}?


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

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: Given the optimized structure CC (SMILES_relaxed) and a Gibbs free energy (G) of 4.59587971770934, what is its primary vibrational frequency (omega1)?

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

Given the optimized structure {} (SMILES_relaxed) and a Gibbs free energy (G) of {}, what is its primary vibrational frequency (omega1)?


Question: Which chemical formula has a formula_energy value of I2Sr?

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

Which chemical formula has a formula_energy value of {}?


Question: Report the ID of the material characterized by formula La1.85Ca0.989Sr0.161Cu2O5.93 and Tc 13.0.

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

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


Question: What potential was applied to the element -O-Si to generate shear modulus (Voigt) results of 56.11533333333333?

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

What potential was applied to the element {} to generate shear modulus (Voigt) results of {}?


Question: What is the lanthanide ion concentration in solution for the compound with CIF filename 4301918.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 A-B property ratio (A_B) for a material with an A-site oxygen ionic radius/electronegativity value of 2.695?

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

What is the A-B property ratio (A_B) for a material with an A-site oxygen ionic radius/electronegativity value of {}?


Question: At what illumination time (min) was the pH maintained at 360?

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

At what illumination time (min) was the pH maintained at {}?


Question: Which secondary metal (M2) is paired with the primary metal Er?

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

Which secondary metal (M2) is paired with the primary metal {}?


Question: Which space group is assigned to the material with the chemical formula Al4Cu9?

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

Which space group is assigned to the material with the chemical formula {}?


Question: Identify the decomposition phases for the material with formula Ac10(BiPb)3 and energy above hull of 0.01840078 eV.

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

Identify the decomposition phases for the material with formula {} and energy above hull of {} eV.


Question: What is the enthalpy (H) of a material with internal energy (U0) of -15.557185173034668 and zero-point vibrational energy 0.7239044904708862?

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

What is the enthalpy (H) of a material with internal energy (U0) of {} and zero-point vibrational energy {}?


Question: Determine the specific surface area (SSA) for a catalyst synthesized via method 3 and calcined at 400℃.

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

Determine the specific surface area (SSA) for a catalyst synthesized via method {} and calcined at {}℃.


Question: What metal components are present in a catalyst with 107,3 m²/g BET surface area and reaction type methanation?

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

What metal components are present in a catalyst with {} m²/g BET surface area and reaction type {}?


Question: If the B3LYP HOMO is -0.173, LUMO is -0.09, and gap is 0.083, 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: For a material that has a refractive index of 2.99 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 space group symbol for the material with job ID JVASP-86097?

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: Find the photocatalytic spillage metric for the material with job ID JVASP-76309 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: For a catalyst with M3 element W, M4 (wt%) 0.0%, and CH4 conversion 16.3%, determine the ethylene yield.

M3
M4 (wt%)
CH4 Conv. (%)
C2H4 yield (%)

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

For a catalyst with M3 element {}, M4 (wt%) {}%, and CH4 conversion {}%, determine the ethylene yield.


Question: What is the net formal charge for the OSDA molecule represented by 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 net formal charge for the OSDA molecule represented by {}?


Question: What is the chemical formula for the material containing the element -Cd-Te-Zn?

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 OptB88vdW-derived bandgap of the material with formula FeTe?

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

Determine the OptB88vdW-derived bandgap of the material with formula {}?


Question: What is the formation energy of the material with composition Ba2Bi2Pr4Co8O24, Goldschmidt TF ionic contribution of 0.889057428541, and octahedral factor 0.378571428571?

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

What is the formation energy of the material with composition {}, Goldschmidt TF ionic contribution of {}, and octahedral factor {}?


Question: What is the unique identifier (id) of a material with formula BeC2, shear modulus 44.73353525702305, and elastic anisotropy 8.654623323725955?

formula
shear modulus
elastic anisotropy
id

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

What is the unique identifier (id) of a material with formula {}, shear modulus {}, and elastic anisotropy {}?


Question: Determine the formation energy (eV/atom) of the compound with material composition Ba2Ho6Fe8O24.

Material Composition
formation_energy (eV/atom)

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

Determine the formation energy (eV/atom) of the compound with material composition {}.


Question: Find the density of states at Fermi level for the material with prototype A_18_spg225 and elements ['Ac']?

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

Find the density of states at Fermi level for the material with prototype {} and elements {}?


Question: What is the formation energy of the material with composition Ba2Dy6Fe8O24, Goldschmidt TF ionic contribution of 0.916519174076, and octahedral factor 0.452857142857?

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

What is the formation energy of the material with composition {}, Goldschmidt TF ionic contribution of {}, and octahedral factor {}?


Question: Find the Pauling electronegativity of element B (χpb) in Bi0.5Na0.5TiO3.

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

Find the Pauling electronegativity of element B (χpb) in {}.


Question: What is the tertiary metal (M3) in the catalyst with primary metal Zn and methane conversion efficiency of 37.87889305%?

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

What is the tertiary metal (M3) in the catalyst with primary metal {} and methane conversion efficiency of {}%?


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


Question: What PBE mixing energy is associated with the perovskite material Perov-10?

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

What PBE mixing energy is associated with the perovskite material {}?


Question: Determine the cycle3 measurement for the perovskite material HTiTaO5

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

Determine the cycle3 measurement for the perovskite material {}


Question: What reaction type is associated with the catalyst with metal ratio Ni:Pt=1:1?

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

What reaction type is associated with the catalyst with metal ratio {}?


Question: What is the Eg(eV) value for a photocatalyst calcined at 2.2 K?

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

What is the Eg(eV) value for a photocatalyst calcined at {} K?


Question: Identify the thermodynamic stability of materials where delta_e is 0.22691826560345.

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

Identify the thermodynamic stability of materials where delta_e is {}.


Question: Determine the COₓ selectivity at a methane partial pressure of 0.68.

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

Determine the COₓ selectivity at a methane partial pressure of {}.


Question: Which space group symbol corresponds to space group number 143?

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

Which space group symbol corresponds to space group number {}?


Question: What is the argon partial pressure (atm) in tests achieving a methane conversion of 25.0%?

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

What is the argon partial pressure (atm) in tests achieving a methane conversion of {}%?


Question: Determine the argon partial pressure (atm) when using Support MgO and M2 Tb to achieve 8.6% C₂ yield.

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

Determine the argon partial pressure (atm) when using Support {} and M2 {} to achieve {}% C₂ yield.


Question: Find the surface valence band maximum (surf_vbm) for the material BaGaSb.

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

Find the surface valence band maximum (surf_vbm) for the material {}.


Question: For materials using Base Be and Composition BeB, what is the Reaction energy (ReactionE)?

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

For materials using Base {} and Composition {}, what is the Reaction energy (ReactionE)?


Question: What is the OptB88vdW bandgap for the material with formula SrFeO3?

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

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


Question: Which primary anion X is present in materials with a surface area of 9.5 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: Find the M4 element in catalysts with O2 conversion 53.0%, M3 (wt%) 3.0%, and support BaO?

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

Find the M4 element in catalysts with O2 conversion {}%, M3 (wt%) {}%, and support {}?


Question: What is the numerical identifier (name) of the compound with Job ID cc-0 and InChI identifier InChI=1S/H6N2/c1-3-2/h1H2,2H3?

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

What is the numerical identifier (name) of the compound with Job ID {} and InChI identifier {}?


Question: How much magnetic moment (mu_b) does the material with formula Mo3P exhibit?

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

How much magnetic moment (mu_b) does the material with formula {} exhibit?


Question: For an MOF with CO₂ absolute adsorption of [0.354776, 1.0731600000000001, 1.89273, 4.43878, 11.2144] and surface area 3087.3 m²/g, what is its ID if the pressure is [0.01, 0.05, 0.1, 0.5, 2.5] bar?

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

For an MOF with CO₂ absolute adsorption of {} and surface area {} m²/g, what is its ID if the pressure is {} bar?


Question: Find the number of atoms in the structure with a space group symbol of Fmmm, indirect band gap of 0.0, and source folder '/rk2/knc6/UniveralTB/julia_data/Li_kspace/POSCAR_As_ortho_vnscf_vol_3'?

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

Find the number of atoms in the structure with a space group symbol of {}, indirect band gap of {}, and source folder {}?


Question: What initial concentration (mg/L) of Benzoic acid correlates with reference 1.0?

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

What initial concentration (mg/L) of {} correlates with reference {}?


Question: What axial distortion value is reported for the compound [Pc2Tb]TBA:[Pc2Y]TBA = 1/50 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: How many times has the article with DOI 10.1002/cctc.202001343 been cited?

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

How many times has the article with DOI {} been cited?


Question: What reaction conditions are specified for the catalyst 6,6%NiPt(19:1)/Al2O3?

{'Reaction': 'CO2methanation', 'Temperature': '250oC', 'Pressure': '1atm', 'FlowGasComposition': '10%CO2,40%H2,5%N2,45%He', 'GasFlowrate': '50mL/min', 'GHSV': 'nodata', 'Catalystmass': '100mg', 'TOF': 'nodata', 'Conversion': 'nodata', 'Selectivity': '96,7%', 'Yield': 'nodata', 'Article': 'IsolatedPlatinumAtomsinNi/γ-Al2O3forSelectiveHydrogenationofCO2towardCH4', 'Id': ''}

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

What reaction conditions are specified for the catalyst {}?


Question: Determine the cycle3 measurement for the perovskite material BaIn0.5Nb0.5O3

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

Determine the cycle3 measurement for the perovskite material {}


Question: What is the maximum CO₂ adsorption capacity for the MOF with ID hMOF-5053949?

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

What is the maximum CO₂ adsorption capacity for the MOF with ID {}?


Question: Find the heat capacity at constant volume (Cv) for the sample with identifier 7.

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

Find the heat capacity at constant volume (Cv) for the sample with identifier {}.


Question: Determine the molar mass (M) of a material with bandgap energy (Eg) of 3.6 eV.

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

Determine the molar mass (M) of a material with bandgap energy (Eg) of {} eV.


Question: Find the formation energy per atom for the Mg-F compound with 4 atoms, job ID JQE-10, and stress tensor [[0.01516131614936426, 0.0007414110692190034, 3.874201874344208e-06], [0.0007414110692184534, 0.015981255127541977, -2.2884875297685064e-06], [3.874201874344215e-06, -2.288487529768501e-06, 0.01745868369858433]]?

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

Find the formation energy per atom for the Mg-F compound with {} atoms, job ID {}, and stress tensor {}?


Question: What is the tolerance factor (t) when element A has a radius (Ra) of 135.0, element B has a radius (Rb) of 67.06, and the electronegativity of A (χpa) is 0.89?

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

What is the tolerance factor (t) when element A has a radius (Ra) of {}, element B has a radius (Rb) of {}, and the electronegativity of A (χpa) is {}?


Question: At what temperature in Celsius (°C) is the magnetization 135.0 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 hydrogen production rate (RH2) for the photocatalyst with molecular formula BaTi0.98Mo0.02O3?

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: Provide the entry date (date) for the COD CIF file 1000022?

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

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


Question: What catalyst weight concentration (g/L) corresponds to a surface area of 5.7 m²/g?

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

What catalyst weight concentration (g/L) corresponds to a surface area of {} m²/g?


Question: Does experiment 4 include amino group functionalization (NH2)?

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

Does experiment {} include amino group functionalization (NH2)?


Question: Find the count of E atoms if element E has an atomic number of 8, the indirect bandgap is 0.0 eV, and the volume is 46.6334987319 Å³.

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

Find the count of E atoms if element E has an atomic number of {}, the indirect bandgap is {} eV, and the volume is {} Å³.


Question: Determine the atomic number of element E if material volume is 71.0530211546 Å³, lattice parameter is 4.1418482485 Å, and element D is H.

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

Determine the atomic number of element E if material volume is {} Å³, lattice parameter is {} Å, and element D is {}.


Question: What is the elastic tensor for a material with space group symbol P-3m1 and elemental search tags -Se-V?

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: Which element occupies the primary B site position in the compound Ba2Ca6Fe8O24?

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

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


Question: What is the tolerance factor (Tol) of a perovskite where both PBE and HSE lattice constants are 5.62 Å and 5.7 Å, respectively?

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

What is the tolerance factor (Tol) of a perovskite where both PBE and HSE lattice constants are {} Å and {} Å, respectively?


Question: What is the tolerance factor (t) of a material with a radius ratio (Ra/Rb) of 1.925?

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

What is the tolerance factor (t) of a material with a radius ratio (Ra/Rb) of {}?


Question: What is the OptB88vdW bandgap of the material with job ID JVASP-22556 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: Which organic compound has an initial concentration of 10.0 mg/L under pH 5.0 and temperature 20°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 is the magnetic moment (mu_b) for ID mp-1001019 with shear modulus 20.0?

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 tertiary metal (M3) in the catalyst with primary metal Zn and methane conversion efficiency of 13.42121103%?

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

What is the tertiary metal (M3) in the catalyst with primary metal {} and methane conversion efficiency of {}%?


Question: What is the total energy of a material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'} with elements ['Br', 'Cs', 'Cu', 'Sb']?

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 support material is used for the catalyst containing the metal component Re?

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 space group symbol for the material with job ID JVASP-86726?

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 is the space group symbol for the material with job ID JVASP-10?

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: Find the entry ID(s) of materials with an energy difference from stability of 0.143944374353451.

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

Find the entry ID(s) of materials with an energy difference from stability of {}.


Question: What is the maximum CO₂ adsorption capacity for the MOF with ID hMOF-16554?

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

What is the maximum CO₂ adsorption capacity for the MOF with ID {}?


Question: Identify the DOI for the research paper number 2006_01 that includes the lanthanide ion Er3+.

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

Identify the DOI for the research paper number {} that includes the lanthanide ion {}.


Question: What is the Kramers status of the lanthanide ion in the compound with formula [Sm(FTA)3L] and CIF filename 7105469.cif?

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

What is the Kramers status of the lanthanide ion in the compound with formula {} and CIF filename {}?


Question: What is the Digital Object Identifier (DOI) for Sparsity-certifying Graph Decompositions?

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

What is the Digital Object Identifier (DOI) for {}?


Question: Determine the optimal solvent percentage for Ca ion 80 mM, CO3 ion 50 mM, and stirring speed 0 rpm.

Ca ion, mM
CO3 ion, mM
Stirring, rpm
Solvent, % vol.

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

Determine the optimal solvent percentage for Ca ion {} mM, CO3 ion {} mM, and stirring speed {} rpm.


Question: What is the energy gap (gap) for the material identified by 0.0?

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

What is the energy gap (gap) for the material identified by {}?


Question: What is the enthalpy of formation at 298K (kJ/mol) for the compound with Job ID cc-11 and chemical formula NHCHNH2?

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

What is the enthalpy of formation at 298K (kJ/mol) for the compound with Job ID {} and chemical formula {}?


Question: State the energy per atom for the material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'I4_132', 'number': 214, 'point_group': '432', 'crystal_system': 'cubic', 'hall': 'I 4bd 2c 3'}.

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

State the energy per atom for the material in space group {}.


Question: How much elastic anisotropy does the material with the formula BaTe exhibit?

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

How much elastic anisotropy does the material with the formula {} exhibit?


Question: What is the chemical formula (species) of the compound with numerical identifier 11?

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

What is the chemical formula (species) of the compound with numerical identifier {}?


Question: What is the unit cell volume of the material with ID mp-1182541?

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

What is the unit cell volume of the material with ID {}?


Question: What is the boiling temperature of component B (B_Tb) for the material LaFe0.85Ti0.15O3?

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

What is the boiling temperature of component B (B_Tb) for the material {}?


Question: Find the density of element A (ρa) when the radius (Ra) is 103.348, ionization energy (I1a) is 6.927, and melting temperature (A_Tm) is 657.96.

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: For the material with ID Perov-10, what is the tolerance factor (Tol)?

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

For the material with ID {}, what is the tolerance factor (Tol)?


Question: Determine the crystal system of the Mg-F compound with a job identifier of JQE-208, an energy per atom of -1009.0561, and formation energy per atom of -3.0107?

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: What gamma prime phase size (nm) results from a Cobalt content of 0.0%, Nickel content of 80.6%, and aging at 600.0°C for 1.0 hours?

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

What gamma prime phase size (nm) results from a Cobalt content of {}%, Nickel content of {}%, and aging at {}°C for {} hours?


Question: What is the reaction energy (eV) for adsorbed carbon HCO* and hydrogen C* on surface -1?

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

What is the reaction energy (eV) for adsorbed carbon {} and hydrogen {} on surface {}?


Question: Determine the reaction energy (eV) for element Pd (atomic number 46) on surface -100.

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

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


Question: What is the ID of the material with chemical formula 1197?

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

What is the ID of the material with chemical formula {}?


Question: What is the secondary metal component in the catalyst with code 1-1 that achieved a C2 yield of 2.739859053%?

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

What is the secondary metal component in the catalyst with code {} that achieved a C2 yield of {}%?


Question: Report the enthalpy of fusion (ΔfusHa) for materials with EAa = 30.68 eV, ρb = 5.52 g/cm³, and Ra/Rb = 1.79.

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

Report the enthalpy of fusion (ΔfusHa) for materials with EAa = {} eV, ρb = {} g/cm³, and Ra/Rb = {}.


Question: What is the Fermi energy level of the surface structure Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP?

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

What is the Fermi energy level of the surface structure {}?


Question: What is the total energy of a material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'R3', 'number': 146, 'point_group': '3', 'crystal_system': 'trigonal', 'hall': 'R 3'} with elements ['Co', 'Mn', 'Ni', 'O', 'P']?

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: Determine the molar mass (M) of a material with bandgap energy (Eg) of 2.2 eV.

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

Determine the molar mass (M) of a material with bandgap energy (Eg) of {} eV.


Question: What is the atomic radius of element A (Ra) in the material Sr0.8Bi0.2Ti0.8Fe0.2O3?

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

What is the atomic radius of element A (Ra) in the material {}?


Question: Determine the final simulation energy for the surface structure named Surface-JVASP-1248_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: Determine the formation energy (eV/atom) of the compound with material composition Ba2Ca6Fe8O24.

Material Composition
formation_energy (eV/atom)

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

Determine the formation energy (eV/atom) of the compound with material composition {}.


Question: What is the main product when using the catalyst 16,1%NiPt(1:3)/Al2O3?

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

What is the main product when using the catalyst {}?


Question: What is the C₂ hydrocarbon selectivity when the primary anion is 0.0, secondary cation is 0.0, and temperature is 744.0?

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

What is the C₂ hydrocarbon selectivity when the primary anion is {}, secondary cation is {}, and temperature is {}?


Question: What entry ID corresponds to a material with band gap 0.0, delta_e -0.0561393731465509, and stability 0.0824087898624003?

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

What entry ID corresponds to a material with band gap {}, delta_e {}, and stability {}?


Question: What is the DOI for the paper authored by Y. H. Pong and C. K. Law and categorized under cond-mat.mes-hall?

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

What is the DOI for the paper authored by {} and categorized under {}?


Question: What is the adsorbed hydrogen (H*) identifier for species CHO*?

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

What is the adsorbed hydrogen (H*) identifier for species {}?


Question: Find the HSE band gap energy (hse_gap) for the material with ID 4.2168.

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

Find the HSE band gap energy (hse_gap) for the material with ID {}.


Question: What entry ID corresponds to a material with band gap 0.0, delta_e 0.22691826560345, and stability 0.22691826560345?

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

What entry ID corresponds to a material with band gap {}, delta_e {}, and stability {}?


Question: What is the electronic spatial extent (r2) for a material with dipole moment of 0.7156000137329102?

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

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


Question: What is the CH4/O2 molar ratio required for 34.0% methane conversion at a temperature of 850.0℃ with Support MgO?

CH4 conversion (%)
Temp. (℃)
Support
CH4/O2 (mol/mol)

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

What is the CH4/O2 molar ratio required for {}% methane conversion at a temperature of {}℃ with Support {}?


Question: What process temperature (°C) corresponds to a conversion yield (C2y) of 634%?

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 surface identifier key for adsorbed species CH* (key 7) and reaction energy -0.019 eV?

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

What is the surface identifier key for adsorbed species {} (key {}) and reaction energy {} eV?


Question: What is the energy per atom for the material with material ID 2dm-8 and exfoliation energy per atom of 0.06714894666666638?

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

What is the energy per atom for the material with material ID {} and exfoliation energy per atom of {}?


Question: Retrieve the formula_energy of the compound with ID 218 and formula BeH2.

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

Retrieve the formula_energy of the compound with ID {} and formula {}.


Question: Determine the reaction energy (eV) for element Au (atomic number 79) on surface -100.

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

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


Question: Determine the superconducting transition temperature of the material with ID 1721 and formula Nb1Re3.

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

Determine the superconducting transition temperature of the material with ID {} and formula {}.


Question: What is the net formal charge for the OSDA molecule represented by C(CCN1CCOCCOCCOCCOCC1)CCN1CCOCCOCCOCCOCC1?

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

What is the net formal charge for the OSDA molecule represented by {}?


Question: What is the CSM value reported for the molecular symmetry of compound [Pc2Er]TBA?

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

What is the CSM value reported for the molecular symmetry of compound {}?


Question: What is the cycle1 measurement for perovskites with primary A site Sr, secondary B2 site Rh, and cycle duration of 6.0 hours?

A site
B2 site
Duration of cycles (h)
cycle1

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

What is the cycle1 measurement for perovskites with primary A site {}, secondary B2 site {}, and cycle duration of {} hours?


Question: What is the band gap for the material with simplified formula TmNi in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pnma', 'number': 62, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-P 2ac 2n'}?

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

What is the band gap for the material with simplified formula {} in space group {}?


Question: Determine the electronic polarizability (alpha) for the molecule with SMILES notation C=O.

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

Determine the electronic polarizability (alpha) for the molecule with SMILES notation {}.


Question: What is the atomic radius of element A (Ra) in the material Sr0.9Bi0.1Ti0.9Fe0.1O3?

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

What is the atomic radius of element A (Ra) in the material {}?


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

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: What is the argon partial pressure (Par) for a process temperature of 788°C?

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

What is the argon partial pressure (Par) for a process temperature of {}°C?


Question: What entry ID corresponds to a material with band gap 0.0, delta_e 0.0978438718534491, and stability 0.139558475603449?

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

What entry ID corresponds to a material with band gap {}, delta_e {}, and stability {}?


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of ErSbPd when the SCF valence band maximum (scf_vbm) is 7.095.

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

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Identify the decomposition phases for the material with formula Ac and energy above hull of 0.13900621 eV.

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

Identify the decomposition phases for the material with formula {} and energy above hull of {} eV.


Question: What is the bandgap energy (Eg) in eV for the perovskite material with composition Sr2/3Zn1/3TiO3?

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

What is the bandgap energy (Eg) in eV for the perovskite material with composition {}?


Question: Which sub-family does the compound [Pc2Tb]TBA:[Pc2Y]TBA = 1/50 belong to within its chemical family?

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

Which sub-family does the compound {} belong to within its chemical family?


Question: What is the radius of element B (Rb) for composition Ba5/6Zn1/6TiO3 with a tolerance factor (t) of 0.905 and electronegativity of B (χpb) 1.54?

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

What is the radius of element B (Rb) for composition {} with a tolerance factor (t) of {} and electronegativity of B (χpb) {}?


Question: What is the optimized molecular structure (SMILES_relaxed) of a molecule with HOMO energy -5.47146527326176 and LUMO energy 0.1550486500157?

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

What is the optimized molecular structure (SMILES_relaxed) of a molecule with HOMO energy {} and LUMO energy {}?


Question: Provide the modulus of elasticity (10³ Mpa) for the element with atomic radius 0.5 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: Provide the enthalpy per atom for the material with band gap (egap) of 1.5151.

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

Provide the enthalpy per atom for the material with band gap (egap) of {}.


Question: What is the HM symbol for the compound with the abbreviation Al3CeNi2?

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

What is the HM symbol for the compound with the abbreviation {}?


Question: What is the tolerance factor (Tol) of a perovskite where both PBE and HSE lattice constants are 5.76 Å and 5.86 Å, respectively?

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

What is the tolerance factor (Tol) of a perovskite where both PBE and HSE lattice constants are {} Å and {} Å, respectively?


Question: Retrieve the Tc value for the material with chemical composition Ni2.5Cu1.5Zr8.

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

Retrieve the Tc value for the material with chemical composition {}.


Question: How many times has the article with DOI 10.1021/acssuschemeng.0c03311 been cited?

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

How many times has the article with DOI {} been cited?


Question: What is the exfoliation energy of the material with formula TiBr3?

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

What is the exfoliation energy of the material with formula {}?


Question: Find the number of atoms in the structure with a space group symbol of Pm-3m, indirect band gap of 0.0, and source folder '/rk2/knc6/UniveralTB/julia_data/Li_kspace/POSCAR_As_221_vnscf_vol_2'?

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

Find the number of atoms in the structure with a space group symbol of {}, indirect band gap of {}, and source folder {}?


Question: What is the standard deviation of volume (volume_std_0) for the molecule with SMILES C(CC[N+]12CCC(CC1)CC2)CC[N+]12CCC(CC1)CC2?

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

What is the standard deviation of volume (volume_std_0) for the molecule with SMILES {}?


Question: What is the electronic spatial extent (r2) for a material with dipole moment of 2.56820011138916?

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

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


Question: What band alignment offset occurs when the OptB88-vdW bandgap is 0.6234999999999999?

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

What band alignment offset occurs when the OptB88-vdW bandgap is {}?


Question: What is the argon partial pressure (atm) in tests achieving a methane conversion of 24.7%?

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

What is the argon partial pressure (atm) in tests achieving a methane conversion of {}%?


Question: Determine the ionic contribution to the dielectric constant (diel_ion) where the source is 1.47397 and the GGA band gap energy is Baldwin_etal:Adv.Mater.27.346(2015).and.Macromolecules.48.2422(2015) 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: Which primary element B is present in compounds with a molar ratio of A as 0.556?

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 = 30.7 µmol h-1 g-1 and molar mass (M) = 235.06 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: Provide the enthalpy of fusion (ΔfusHa) for element A in the material La0.925Sr0.075Fe0.925Ti0.075O3.

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

Provide the enthalpy of fusion (ΔfusHa) for element A in the material {}.


Question: Find the partial pressure of argon (Par) when the methane partial pressure (Pch4) is 0.87, oxygen partial pressure (Po2) is 0.03, and temperature is 840°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: What is the overpotential in acidic conditions for an article published by Univ Bradford (Facility) in the journal NANO ENERGY?

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 article's DOI reports an acidic overpotential of 12.9?

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

What article's DOI reports an acidic overpotential of {}?


Question: For the material identified by 465 with formula_energy -2.84179646508, what is the associated chemical formula?

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

For the material identified by {} with formula_energy {}, what is the associated chemical formula?


Question: Determine the cycle3 measurement for the perovskite material Sr2Sb2O7

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

Determine the cycle3 measurement for the perovskite material {}


Question: Which job identifier is associated with bulk formula Cl at chemical potential -0.1317940675?

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

Which job identifier is associated with bulk formula {} at chemical potential {}?


Question: What is the B-site d-orbital electron range for a material composed of Ba2Gd6Fe8O24 with a formation energy of -1.90326175396?

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

What is the B-site d-orbital electron range for a material composed of {} with a formation energy of {}?


Question: What is the space group number corresponding to the symbol P3?

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

What is the space group number corresponding to the symbol {}?


Question: What is the ID of the material containing formula PbTe and having formula_energy -0.355585666576?

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: For Job ID cc-3, what is the crystal structure lattice matrix data (atoms)?

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

For Job ID {}, what is the crystal structure lattice matrix data (atoms)?


Question: How many atoms are present in the Mg-F compound with the job identifier JQE-2?

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: What is the main product of the reaction type methanation when using the catalyst 9,3%NiPt(3:1)/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: What is the A-B property ratio (A_B) for a material with an A-site oxygen ionic radius/electronegativity value of 2.75875?

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

What is the A-B property ratio (A_B) for a material with an A-site oxygen ionic radius/electronegativity value of {}?


Question: What is the DFPT piezoelectric coefficient (dielectric_ionic) for materials with space group number 90 and max IR mode na?

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

What is the DFPT piezoelectric coefficient (dielectric_ionic) for materials with space group number {} and max IR mode {}?


Question: For the compound with Job ID cc-8 and InChI InChI=1S/C2H8O2/c1-4(2)5-3/h3H,1-2H3, what is the formation enthalpy at 0K (kJ/mol)?

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

For the compound with Job ID {} and InChI {}, what is the formation enthalpy at 0K (kJ/mol)?


Question: Which chemical element symbol has a vacancy formation factor of ['Cu,4,1.276'] in the bulk material Cu?

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 GGA optical band gap value for materials in space group 216 with FM magnetic ordering?

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

What is the GGA optical band gap value for materials in space group {} with {} magnetic ordering?


Question: Identify the carbon deficit percentage for resource type 0,2 at a furnace length of Refernce mm.

C missing(%)
Resource
furnace length(mm)

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

Identify the carbon deficit percentage for resource type {} at a furnace length of {} mm.


Question: What Metal 3 component (M3) is used at 20.0 mL/min total flow, 800.0℃, and 30.9% methane conversion?

Total flow (mL/min)
Temp. (℃)
CH4 conversion (%)
M3

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

What Metal 3 component (M3) is used at {} mL/min total flow, {}℃, and {}% methane conversion?


Question: Which database contains the compound abbreviation Lu2S4?

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

Which database contains the compound abbreviation {}?


Question: Identify the reference identifier for a material with primary B site Ti, secondary B2 site Nb, and cycle3 performance 245.3.

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

Identify the reference identifier for a material with primary B site {}, secondary B2 site {}, and cycle3 performance {}.


Question: What article's DOI reports an acidic overpotential of 214.0?

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

What article's DOI reports an acidic overpotential of {}?


Question: Report the PBE bandgap for a material with mu_b 0.0 and ID mp-10003:

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

Report the PBE bandgap for a material with mu_b {} and ID {}:


Question: What DOI is assigned to the paper with title From dyadic $\Lambda_{\alpha}$ to $\Lambda_{\alpha}$ and parsed authors [['Abu-Shammala', 'Wael', ''], ['Torchinsky', 'Alberto', '']]?

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

What DOI is assigned to the paper with title {} and parsed authors {}?


Question: What is the lattice parameter c for the entry with lattice parameters a of 8.884 and b of 5.458?

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

What is the lattice parameter c for the entry with lattice parameters a of {} and b of {}?


Question: What is the total magnetization of the material classified as oxide oxide with ICSD ID [430299]?

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

What is the total magnetization of the material classified as {} oxide with ICSD ID {}?


Question: What is the value of feature 9 in perovskite SrFeO3 when feature 5 is 0.030172?

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

What is the value of feature 9 in perovskite {} when feature 5 is {}?


Question: Find the stability (e_hull) of the compound Al(CoSi)2 with a bulk modulus of 175.4724468690324 and magnetic moment (mu_b) of -0.0002328.

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

Find the stability (e_hull) of the compound {} with a bulk modulus of {} and magnetic moment (mu_b) of {}.


Question: What is the Ruthenium (Ru) percentage in the alloy with Platinum (Pt) at 18.6%, Rhodium (Rh) at 0.3%, and Onset potential of 0.508686 V?

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

What is the Ruthenium (Ru) percentage in the alloy with Platinum (Pt) at {}%, Rhodium (Rh) at {}%, and Onset potential of {} V?


Question: For a system with valence band maximum (VBM) of 3.4979, what is the OptB88-vdW calculated bandgap?

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

For a system with valence band maximum (VBM) of {}, what is the OptB88-vdW calculated bandgap?


Question: If a perovskite’s similarity score is 0.288779, what is the value of feature 24 if feature 7 is -0.04436?

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

If a perovskite’s similarity score is {}, what is the value of feature 24 if feature 7 is {}?


Question: Reveal the bulk modulus (Kv) of the material with formula US3 and functional OptB88vdW?

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

Reveal the bulk modulus (Kv) of the material with formula {} and functional {}?


Question: Provide the average maximum potential (avg_max) for 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.

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


Question: Determine the polarizability (alpha) of the material correlated with a dipole moment of 2.893699884414673.

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

Determine the polarizability (alpha) of the material correlated with a dipole moment of {}.


Question: At pH 6.0, what percentage of pollutant is degraded?

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

At pH {}, what percentage of pollutant is degraded?


Question: Determine the unique material ID for the compound with source identifier mp-542812 and a total energy per atom of -3.3256728375000004.

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

Determine the unique material ID for the compound with source identifier {} and a total energy per atom of {}.


Question: What is the chemical formula corresponding to the unique identifier mp-10008?

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

What is the chemical formula corresponding to the unique identifier {}?


Question: What is the weight percentage of metal loading in the catalyst titled "12,7%NiPt(1:1)/Al2O3Active"?

12,7%NiPt(1:1)/Al2O3Active

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

What is the weight percentage of metal loading in the catalyst titled "{}"?


Question: Identify the desorption temperature (DT) of a perovskite oxide with SSA of 5.91 m²/g and calcination temperature of 800℃.

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

Identify the desorption temperature (DT) of a perovskite oxide with SSA of {} m²/g and calcination temperature of {}℃.


Question: What is the statistical correlation coefficient (R²) for a molecule with SMILES_relaxed structure CC#N and a dipole moment (mu) of 0.76730662896953?

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 energy per atom for the material with material ID 2dm-10 and exfoliation energy per atom of 0.12851741000000017?

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

What is the energy per atom for the material with material ID {} and exfoliation energy per atom of {}?


Question: State the energy per atom for the material in space group {'symprec': 0.1, 'source': 'spglib', 'symbol': 'C222', 'number': 21, 'point_group': '222', 'crystal_system': 'orthorhombic', 'hall': 'C 2 2'}.

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

State the energy per atom for the material in space group {}.


Question: At a valence band maximum (VBM) of 5.2089, what is the corresponding band alignment offset?

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

At a valence band maximum (VBM) of {}, what is the corresponding band alignment offset?