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basic_materials_science_qa.csv

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+Question,Option_A,Option_B,Option_C,Option_D,Answer,Domain,Difficulty,Type,Task,Source
+"A titanium alloy sample has undergone surface treatment to improve its wear resistance. Post-treatment, the sample exhibits signs of microcrack formation. Which of the following SEM modes would be most appropriate for detecting crystal defects at crack tips?",Secondary Electron Imaging (SEI),Backscattered Electron Imaging (BSE),Electron Channeling Contrast Imaging (ECCI),Cathodoluminescence (CL),C,Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+A polyimide film developed for aerospace insulation is tested for its thermal stability and glass transition behavior. The manufacturer claims a high Tg of over 300°C. What feature in the DSC curve would most accurately identify the glass transition temperature of the polyimide?,A sharp endothermic peak,A broad exothermic peak,A stepwise shift in the curve baseline,A plateau in the curve,C,Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"In FTIR spectroscopy, a broad absorption band around 3200-3550 cm-1 typically indicates which functional group? What does its broadness suggest about the sample's microstructure?",C=O stretch; suggests a crystalline structure,O-H stretch; suggests hydrogen bonding and potential amorphous regions,N-H stretch; suggests a highly-ordered structure,C-H stretch; suggests a saturated hydrocarbon chain​,B,Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following XRD peak characteristics is most indicative of nanocrystalline materials?​,Sharp and well-defined peaks,Broad peaks with low intensity,Multiple overlapping peaks,Absence of peaks,B,Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which characterization technique is most suitable for determining the crystallographic orientation of grains in a polycrystalline material?​,Fourier transform infrared spectroscopy (FTIR),X-ray diffraction (XRD),Scanning electron microscopy (SEM),Energy-dispersive x-ray spectroscopy (EDS)​,B,Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"Two steel samples, A and B, have average grain sizes of 45 µm and 5 µm, respectively. Both are subjected to the same tensile test at standard conditions. The Hall-Petch constants for this steel material are known to be σ₀ = 150 MPa and k = 0.75 MPa*mm^½. What is the expected difference in yield strength between sample A and B?",Sample A is ~50 MPa stronger than Sample B,Sample B is ~100 MPa stronger than Sample A,Sample B is ~250 MPa stronger than Sample A,There is negligible difference in strength due to grain size,C,Materials,Hard,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"You are designing an alloy with maximum theoretical density using metals with either FCC, BCC, or HCP crystal structures. Rank the crystal structures by atomic packing factor, from highest to lowest. 1. FCC, 2. BCC, 3. HCP",1>3>2,2>1>3,3>2>1,2>3>1,A,Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+An XRD analysis of a metallic sample reveals an FCC structure. Its measured density agrees with the theoretical density calculated assuming a coordination number of 12. What does the coordination number of 12 in the FCC crystal structure imply about atomic arrangement?,"Each atom is bonded to 12 nearest neighbors, indicating dense packing",The lattice has 12 atoms per unit cell,The structure forms a cube with 12 shared faces,Only 12% of the unit cell volume is occupied by atoms,A,Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"A sintered alumina sample is tested for fracture behavior. It fails catastrophically under a low applied stress. Fracture surface analysis reveals long, transgranular cracks with little energy dissipation. Which of the following best explains this behavior in terms of the ceramic's fracture toughness (K₁c)?",Alumina exhibits high K₁c due to extensive plastic deformation,Alumina has a low K₁c due to strong iono-covalent bonding and limited crack bridging,"Alumina undergoes transformation toughening, increasing K₁c",Alumina's high Young’s modulus reduces stress intensity near the crack tip,B,Materials,Hard,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) are true?,"In a metal, conductivity decreases with an increase in temperature.","A semiconductor has partially filled or empty bands, and a small band gap.",Larger energy band dispersion indicates weaker orbital interactions.,"The wider the bandgap, the heavier the electron","A,D",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) are true?,Larger atoms commonly lead to smaller bandgaps in semiconductors,Optical gap is smaller than the electronic bandgap of the same material,Materials with zero bandgap are metals,"In direct gap semiconductors, electrons are heavier than holes","A,B",Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) are false?,"At a given temperature, it is sufficient to know the density of holes to calculate the concentration of electrons in a non-degenerate semiconductor",The electrical conductivity of semiconductors decreases with temperature,Direct gap semiconductors are always more conductive than indirect gap semiconductors,Fermi level of an intrinsic semiconductor is close to center of the bandgap,"B,C",Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following material(s) are p-type semiconductors?,GaN doped with Se,Si doped with boron,Si doped with phosphorus,Ge doped with gallium,"B,D",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) about p-n junctions are true?,"When p-type semiconductors are in contact with n-type semiconductors, their Fermi levels become the same, leading to band bending",The built-in voltage of a p-n junction is proportional to the doping concentrations,"At the p-n junction, higher doped materials will have wider depletion region","If a forward bias (positive voltage to p-type, negative voltage to n-type) is applied to a p-n junction, the built-in voltage will decrease","A,D",Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following process(es) can decrease the efficiency of solar cells?,"Electron-hole pair generated by an absorption event recombines directly, emitting a photon",Electrons or holes jump onto energy levels inside the bandgap and then recombine with each other releasing the electron energy as a photon,Electron and hole form an exciton with the energy slightly lower than that of the bandgap,The energy released during electron-hole recombination promotes the other electron onto higher energy level,"A,B,C,D",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) about magnetism are true?,Diamagnetism is present in paramagnetic materials,Molar magnetic susceptibility is equal to the quotient of molar magnetization and applied magnetic field,The molar magnetization of paramagnetic materials decreases with temperature,The molar magnetization of ferromagnetic materials starts to decrease when temperature becomes lower than the Curie temperature,"A,C",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+What is the spin-only value of μeff (effective magnetic moment) in units of Bohr magnetons for a Ni2+ free ion (assuming g = 2)?,1.73,2.83,1,3.87,B,Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"The intrinsic carrier concentration in Si at room temperature is around 1010 cm–3. If Si is doped with 1016 cm–3
+of phosphorous atoms, what’s the concentration of holes in this doped Si?",10^16 cm^(–3),10^10 cm^(–3),10^4 cm^(–3),10^20 cm^(–3),C,Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) are false?,"During elastic deformation, stress scale linearly with strain",Elastic deformation is permanent,Plastic deformation is nonrecoverable,Tensile strength is the stress when fracture happens on the engineering stress–strain curve,"B,D",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following method(s) are not able to strengthen metals?,Reducing the grain size,Alloying with impurity atoms that go into either substitutional or interstitial solid solution,Recrystallization,Increasing the average grain size by grain boundary motion,"C,D",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"Stable ceramic crystal structures form when those anions surrounding a cation are all in contact with that cation. In a ceramic consisting of one kind of anion and one kind of cation, what’s the minimum cation-anion radius ratio for a coordination number of 4?",0.155,0.225,0.414,0.732,B,Materials,Hard,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"For an intrinsic semiconductor, the room-temperature electrical conductivity is 1×10–7  S·m–1; the electron and hole mobilities are, respectively, 0.80 and 0.04 m2/V·s. What’s the intrinsic carrier concentration ni at room temperature?",7.4×10^12 m^(–3),2.2×10^12 m^(–3),0.74×10^12 m^(–3),2.2×10^10 m^(–3),C,Materials,Hard,Basic Knowledge,Introductory Materials Q&A,,,,,, 
+Which of the following equations are correct?,"The conductivity (σ) of most materials can be expressed as σ = n|e|𝜇e, where n is the number of free or conducting electrons per unit volume, |e| is the absolute magnitude of the electrical charge on an electron, and 𝜇e is the electron mobility","The heat capacity is expressed as C = dQ/dT, where dQ is the energy required to produce a dT temperature change","The relationship between magnetic induction B, magnetic field strength H, and magnetization M follows H = 𝜇0B + 𝜇0M, where where 𝜇0 is the permeability of a vacuum","The diffraction of X-rays by a crystal lattice follows nλ = dsin2θ, where λ is the wavelength of the X-ray, d is the spacing between crystal planes, and θ is the Bragg angle","A,B",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) are true?,"If a semiconductor absorbs energy and then reemit visible light, which happens in less than 1 second, this phenomenon is termed fluorescence; for longer time, it is called phosphorescence","Semiconductor zinc selenide (ZnSe), which has a band gap of 2.58 eV, is photoconductive when exposed to visible light radiation",Metals appear opaque as a result of the absorption and then reemission of light radiation within a thin outer surface layer,Transparent materials don’t absorb light,"A,B,C",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) about Peierls distortion are true?,Any degree of partial band filling in a 1D system is subject to a Peierls distortion,Peierls distortion in a 1D chain of atoms always leads to dimerization,Peierls distortion is not dependent on temperature and pressure,A Peierls distortion creates a band gap,"A,D",Materials,Medium,Basic Knowledge,Introductory Materials Q&A,,,,,,
+"For metals, what are the possible modes for fractures that result from uniaxial tensile loads?",Dislocation Fracture,Ductile Fracture,Brittle Fracture,Shear Fracture,"A,D",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following statement(s) about solid-state diffusion are true?,Diffusion coefficient decreases with increasing temperature due to the increased lattice vibration of host material,"For a given host metal, vacancy atomic species generally diffuse more rapidly",Diffusion flux is proportional to the negative of the concentration gradient,Solid-state diffusion generally operates through either vacancy diffusion or interstitial diffusion,"C,D",Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+What’s the packing factor of the most efficient packing of equal-size spheres or atoms?,0.9, π√2/6, π√3/6,0.8,B,Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,
+Which of the following factor(s) do not affect the formation of solid solutions?,Atomic size,Crystal structure,Redox potential,Valences,C,Materials,Easy,Basic Knowledge,Introductory Materials Q&A,,,,,,

battery-electrolyte-qa.csv

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+Question,Option_A,Option_B,Option_C,Option_D,Answer,Domain,Difficulty,Type,Task
+Which of the following Li+ solvation structures are the most abundant in conventional low concentration electrolytes for lithium metal anode? ,Contact ion pair,olvent-separated ion pair,Aggregates,Complexed coordination,B,Materials,Easy,Basic,Liquid Electrolye Q&A
+Which of the electrolyte solvent molecules have the best reductive stability?,C1COC(=O)O1 ,C1COCO1,CC1COC(=O)O1 ,C1CCOC1 ,B,Materials,Easy,Basic,Liquid Electrolye Q&A
+Which of the statements are true related to electrolytes for lithium metal anode? ,Solid-electrolyte interphases formed at the interface between lithium metal and electrolyte is due to electrolyte decomposition. ,Electrolytes do not affect the morphology of electrodeposited lithium during plating process.,Solid-electrolyte interphases are generally considered to consist of amorphous organic-rich components and compact inorganic-rich components.,Higher electrolyte concentrations always lead to higher Coulombic Efficiency (CE).,"A,C",Materials,Easy,Basic,Liquid Electrolye Q&A
+Which of the following statements about solid-electrolyte interphases (SEI) are correct?,Preferred deposition of lithium through the defects at SEI is one of the causes for dead Li. ,The nanostructures and compositions of SEI are not affected by the substrate surface. ,SEI properties are temperature-dependent.,Different solvation structures of Li+ can lead to different SEI compositions.,"A,C,D",Materials,Easy,Basic,Liquid Electrolye Q&A
+Which electrolyte below give the highest Coulombic Efficiency when tested in a Li||Cu half cell with a current density of 0.5 mA/cm2 and a capacity of 1 mAh/cm2? ,1 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DME (COCCOC) ,1 M LiPF6 ([Li+].F[P-](F)(F)(F)(F)F) in EC (C1COC(=O)O1) DEC (O=C(OCC)OCC) 1:1 v% ,4 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DME (COCCOC) ,1 M LiFSI (([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)) in EC (C1COC(=O)O1) DEC (O=C(OCC)OCC) 1:1 v% ,C,Materials,Medium,Advanced Reasoning,Liquid Electrolye Q&A
+Which salt concentration of the electrolyte LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in FEC (C1C(OC(=O)O1)F) would give the highest Coulombic Efficiency when tested in a Li||Cu half cell with a current density of 0.25 mA/cm2 and a capacity of 0.5 mAh/cm2?,1 M ,2 M ,4 M,7 M,D,Materials,Medium,Advanced Reasoning,Liquid Electrolye Q&A
+Which of the following electrolyte can give Coulombic Efficiency over 99% when tested in a Li||Cu half cell with a current density of 0.5 mA/cm2 and a capacity of 1 mAh/cm2?,1.7 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in MeTHF (O1C(C)CCC1) TTE (FC(F)C(F)(F)COC(F)(F)C(F)F) 1:1 v% ,5 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in PC (CC1COC(=O)O1) ,6 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DMC (COC(=O)OC) ,1M LiTFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in FDMA (CN(C)C(=O)C(F)(F)F) FEC (C1C(OC(=O)O1)F) 1:1 v% ,"A,D",Materials,Medium,Advanced Reasoning,Liquid Electrolye Q&A
+Lower HOMO (highest occupied molecular orbital) energy of a solvent molecule means better oxidative stability.  Which of the following molecule(s) has the best oxidative stability?,COCCOC,COCC(C(F)(F)F)OC,CC(COC)OC,CCOCCOCC ,B,Materials,Medium,Basic,Liquid Electrolye Q&A
+It is known that LiF and Li2O are often seen in stable solid-electrolyte interphases for Li metal anode. Which of the following molecule(s) can serve as additives to electrolytes for Li metal batteries that can improve the Coulombic Efficiency during cycling?,C1C(OC(=O)O1)F,C1=CC=CC=C1,C1=COC(=O)O1,CCCCCC,"A,C",Materials,Hard,Basic,Liquid Electrolye Q&A
+It is known that LiF and Li2O are often seen in stable solid-electrolyte interphases for Li metal anode. They can be formed through the decomposition of electrolyte solvent molecules at the lithium metal surface. Which of the following electrolyte solvent molecules can lead to LiF-rich or Li2O-rich solid-electrolyte interphases?,COCCOC,COC(OC)OC,C(C(C(F)F)()F)OC(C(F)F)(F)F ,C1C(OC(=O)O1)F,"B,D",Materials,Easy,Advanced Reasoning,Liquid Electrolye Q&A
+It is known that weakly Li-ion solvating electrolytes tend to give better cycling Coulombic Efficiency (CE) when testing in Li|Cu cells. Which of the following electrolyte(s) can give higher CE than 1 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DEE (CCOCCOCC),1 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DME (COCCOC),1 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in F6DEE (C(COCC(F)(F)F)OCC(F)(F)F),1 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in FDMB (COCC(C(COC)(F)F)(F)F) ,1 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DMC (COC(=O)OC) ,"B,C",Materials,Easy,Advanced Reasoning,Liquid Electrolye Q&A
+"High concentration electrolytes are known to exhibit good performance in lithium-metal batteries because most of the strongly solvating solvent molecules coordinate to Li+ and become more stable against lithium metal anode. For example, 4 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DME (COCCOC) performs better than 1 M LiFSI in DME. Which of the following electrolyte system(s) also perform(s) better than 1M LiFSI in DME?",LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) DME (COCCOC) DMC (COC(=O)OC) 1:1.2:3 mol% ,LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) DME (COCCOC) TTE (C(C(C(F)F)(F)F)OC(C(F)F)(F)F) 1:1.2:3 mol% ,LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) DME (COCCOC) TTEO (C(C(F)(F)F)OC(OCC(F)(F)F)OCC(F)(F)F) 1:1.2:3 mol% ,LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) DME (COCCOC) BTFE (C(C(F)(F)F)OCC(F)(F)F) 1:1.2:3 mol% ,"B,C,D",Materials,Medium,Advanced Reasoning,Liquid Electrolye Q&A
+Which descending ordering is correct for ionic conductivities of the following electrolytes: 1) 1 M [Li+].[O-]Cl(=O)(=O)=O in CC1COC(=O)O1; 2) 1 M [Li+].F[P-](F)(F)(F)(F)F in C1COC(=O)O1 and CCOC(=O)OCC 1:1 v%; 3) 1 M [Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in CCOCCOCC; 4) 1 M [Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F in C1COCO1 and COCCOC 1:1 v%,1)>2)>3)>4),4)>1)>2)>3),3)>2)>1)>4),3)>4)>2)>1),B,Materials,Hard,Basic,Liquid Electrolye Q&A
+"Localized high-concentration electrolytes (LHCE) are known to exhibit high Coulombic Efficiency (CE) for lithium metal anode. Typical formulations of LHCE consist of lithium salt (normally LiFSI), strongly coordinating solvent (e.g., DME), and weakly- or non-coordinating dilute solvent. Which of the following molecules can be used as dilute solvents for LHCE? ",C(C(F)(F)F)OCC(F)(F)F,C(C(C(F)F)(F)F)OC(C(F)F)(F)F,COCCCCOC,CCC(=O)CC(=O)C,"A,B",Materials,Medium,Advanced Reasoning,Liquid Electrolye Q&A
+Optimizing the Li+ solvation structure but maintaining low electrolyte viscosity is important to achieve high Coulombic Efficiency (CE) for lithium metal anode. Which of the following electrolytes can exhibit higher CE than 4 M LIFSI in DME?,LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) DME (COCCOC) TTE (C(C(C(F)F)(F)F)OC(C(F)F)(F)F) 1:1.2:3 mol%,4 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DME (COCCOC) DEGDME (COCCOCCOC) 1:1 mol%,LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) DME (COCCOC) TFTFE (C(C(F)(F)F)OC(C(F)F)(F)F) 1:1.2:3 mol%,4 M LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F) in DME (COCCOC) DEC (CCOC(=O)OCC) 1:1 mol%,"A,C",Materials,Easy,Advanced Reasoning,Liquid Electrolye Q&A
+Which is the correct descending order of solvation free energy for the following electrolytes (1 M lithium salt in DEC (CCOC(=O)OCC)): 1) LiOTf ([Li+].C(F)(F)(F)S(=O)(=O)[O-]); 2) LiFSI ([Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)); 3) LiClO4 ([Li+].[O-]Cl(=O)(=O)=O) ; 4) LiBF4 ([Li+].[B-](F)(F)(F)F)?,"1,2,3,4","2,4,3,1","1,4,3,2","4,3,2,1",C,Materials,Hard,Basic,Liquid Electrolye Q&A
+Solvation free energies of electrolyte correlate negatively with Coulombic Efficiency (CE) for lithium metal anode. Which is the correct descending order of CE for the following electrolytes (concentration of LiFSI is 1 M): 1) LiFSI in DME (COCCOC); 2) LiFSI in FEC (C1C(OC(=O)O1)F) DEC (CCOC(=O)OCC) 1:2 vol%; 3) LiFSI in TMS (C1CCS(=O)(=O)C1) TTE (C(C(C(F)F)(F)F)OC(C(F)F)(F)F) 1:1 mol%; 4) LiFSI in FDMB (COCC(C(COC)(F)F)(F)F)? ,"1,3,4,2","2,4,3,1","1,4,3,2","4,3,2,1",D,Materials,Medium,Advanced Reasoning,Liquid Electrolye Q&A
+The electrolyte solvent of Li-S batteries should be stable against lithium metal anode and also polysulfides. Which of the following solvent molecules are considered appropriate for Li-S batteries?,C1COCO1,CC1COC(=O)O1,COCCOC,COCCOC,"A,D",Materials,Hard,Basic,Liquid Electrolye Q&A
+"The properties of cathode materials can also affect the stability of lithium metal anode. It is known that the widely used NMC cathode can induce electrolyte degradation at the cathode-electrolyte interphase and generate soluble impurities that reduces the stability of lithium metal anode. Therefore, good electrolyte for lithium metal anode needs to exhibit high cathode stability as well. Which of the following additives can reduce the degradation of electrolyte at the cathode side?",[Li+].[B-](F)(F)(F)F,[Li+].[B-]1(OC(=O)C(=O)O1)(F)F,[Li+].[O-]P(=O)(F)F,[Li+].[O-]Cl(=O)(=O)=O,"B,C",Materials,Easy,Advanced Reasoning,Liquid Electrolye Q&A
+It is known that Li3N has relatively high Li+ conductivity compared to LiF and Li2O. Which of the following additives can generate SEI with the best Li+ transport properties?,C1C(OC(=O)O1)F,[Li+].[N+](=O)([O-])[O-],[Li+].[O-]Cl(=O)(=O)=O,CCOP(=O)(OCC)OCC,B,Materials,Medium,Basic,Liquid Electrolye Q&A

biomaterials_qa.csv

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+Question,Option_A,Option_B,Option_C,Option_D,Answer,Domain,Difficulty,Type,Task,Source,Source 2 
+"1x DPBS was combined with 45% DMSO. The solution became warm to the touch, then cooled to room temperature. Then genipin was added to create a 1.5 milimolar solution. The solution was sonicated, and then placed over ice (but not in contact with the ice), and then vortexted. The solution became cloudy and translucent. When genipin was mixed with 1xDPBS, sonicated, and placed over (but not touching) ice and vortexted, the solution was observed to be clear. Why did the first solution become cloudy?",DMSO separated from PBS and froze,Genipin precipitated out of solution,"PBS would have frozen at this condition either way, and froze",The solution was bacterially contaminated,A,Materials,Hard,Advanced Reasoning,Biomaterials Q&A,,
+"Which of the following hip implants designs should be used for a young, active patient, who is on their first replacement?","PMMA fixed, Ti Alloy stem, with Cobalt-Chromium alloy ball and cup","PMMA fixed, Cobalt-Chromium alloy ball and UHMWPE cup","Press fit and fixed by bone in-growth, cobalt-chromium alloy ball which has been sinter coated to increase osseointegration, and cobalt-chromium cup","Press fit and fixed by bone in-growth, Ti alloy stem, with UHMWPE cup",D,Materials,Medium,Basic Knowledge,Biomaterials Q&A,https://doi.org/10.1201/9781420040036,
+"A biomaterial is implanted into mice and removed and analyzed at timepoints of 1 hour, 3 hours, 10 hours. After 1 hour, the composition of the surface is 90% protein A, 10% protein B. After 3 hours, the composition of the surface is 75% protein A, 25% protein B. After 10 hours, the composition of the surface shows that there is an equal ratio of protein A as protein B. Imagine you are a researcher, and have isolated a combination of these two proteins A and B. You have prior knowledge that there are no charge or abundance differences between these two proteins. You run a single SDS PAGE gel to separate them, and resolve two bands, one nearer the top of the gel, and one nearer the bottom of the gel. Which band is most likely protein B?",There is no way to tell,The bottom band,The top band,,C,Materials,Hard,Advanced Reasoning,Biomaterials Q&A,,
+What is the first step of osseointegration of a dental implant?,De novo bone formation at the implant surface,Fibrin clot formation,Recruitment and migration of osteogenic cells to the implant surface,Protein adsorption to the material surface,D,Materials,Easy,Basic Knowledge,Biomaterials Q&A,,
+"A dental implant with a root-form endosteal fixture has been modified via porous sinter coating to encourage osseointegration of the fixture. The osseointegration is highly successful, and the implant is fixed well. The implant is marketed as a bioresorbable material due to its high level of osseointegration. Is this a correct classification?","Yes, this is an example of a bioresorbable biomaterial.","Yes, this is an example of a bioactive biomaterial.","No, this is an example of a bioactive biomaterial.","No, this is an example of a bioresorbable biomaterial.",C,Materials,Medium,Basic Knowledge,Biomaterials Q&A,,
+"Rank the following as a scaffolding material for bone, designed for moderate/light load bearing during healing. Option 1: an amorphous network of silicon dioxide, modified with regions of sodium oxide, calcium oxide, and phosphorous pentoxide. Option 2: 316 stainless steel, with an addition of titanium. Option 3: A collagen hydrogel, crosslinked with glutaraldehyde for increased stiffness.","Option 1, Option 3, Option 2","Option 1, Option 2, Option 3","Option 2, Option 3, Option 1","Option 3 Option 2, Option 1",B,Materials,Hard,Basic Knowledge,Biomaterials Q&A,,
+"Analyze the following case study: A research group is using a plasma coating machine which coats at a temperature of 16000 C, with the outer surface of the substrate reaching temperatures ten times less than the plasma spray temperature. A 316 stainless steel fracture fixation plate with a young’s modulus of 200 GPa was work hardened to a yield strength of 1100 MPa and then was plasma coated using the coater described above to increase osseointegration. The material failed. What is a likely reason why and how it failed?","While stainless steel has a yield strength that is appropriate for fracture fixation, it does not have a high enough tensile modulus to withstand typical forces on bone, and deformed plastically in tension when the bone was flexed.","Osseointegration failed, micro motion at the implant site resulted in bone resorption, implant loosening and failure.","The use of metal, and resulting ions and debris from metal on metal contact caused a prolonged inflammatory response. This resulted in bone resorption and failure.","The plasma coating process increased the temperature of the material locally, creating a region of lower yield strength, which failed.",D,Materials,Easy,Advanced Reasoning,Biomaterials Q&A,https://doi.org/10.1007/s43452-021-00297-1,
+"316 stainless steel was used as an implantable biomaterial, under moderate repeated load. When removed, cracks were observed along the grain boundaries of the steel. Why?",The stainless steel was operating at a higher load than its fatigue strength.,"Dislocations migrated to grain boundaries in the material and caused voids along them, which resulted in breakage","Carbon in the stainless steel formed carbide precipitates along the grain boundaries. This depleted the surrounding material of Cr, and left the area susceptible to corrosion. The material cracked along the corroded areas.",Galvanic corrosion occurred between two different grains of metal.,C,Materials,Hard,Basic Knowledge,Biomaterials Q&A,,
+Imagine a patient had a disorder which impacted their ability to produce collagen fibrils. The imagined fibrils were weaker in tension than typical. What would the main impact be on the articular cartilage in the knee of this patient out of the options below?,This would impact the strength of the patient’s cartilage in shear.,This would impact the compressive strength of the patient’s cartilage.,This would impact the creep properties of the patient’s cartilage.,This would impact the compressive young’s modulus of the patient’s cartilage.,A,Materials,Medium,Basic Knowledge,Biomaterials Q&A,,
+"Imagine you have been given a radiograph which shows a healing fracture in a femur, and are trying to identify how much motion occurred at the fracture site. The fracture occurred 2.5 weeks ago. The radiograph shows the femur, appearing whitish/grey, a fracture fixation rod with pins, appearing white, and the background appearing dark. The fracture site is visible as a slightly darker line (a crack) through the whitish/grey bone. At the edge of the fracture site, a protrusion of whitish/grey is visible against the darker background. It appears to bump out from the side of the bone. What type of healing occurred here? If you could remove the bone from this bump and test it twice in tension, the second test at 90 degrees orientation to the first direction of testing, what would you observe?",Secondary fracture fixation occurred. The bone at this point would be mostly isotropic.,Primary fracture fixation occurred. The bone at this point would be mostly isotropic.,"Primary fracture fixation occurred. The bone at this point would be mostly anisotropic, according to Wolff’s law.","Secondary fracture fixation occurred. The bone at this point would be mostly anisotropic, according to Wolff’s law.",A,Materials,Medium,Advanced Reasoning,Biomaterials Q&A,,
+"Imagine you are a biomaterials expert. In an effort to increase biocompatibility, you functionalize removable nylon sutures for skin wounds with RGD binding sites. Is this a good idea?",Yes,No,,,B,Materials,Medium,Advanced Reasoning,Biomaterials Q&A,,
+What is the D band gap length in a collagen fibril?,18 nm,50 microns,27 nm,67 nm,D,Materials,Easy,Basic Knowledge,Biomaterials Q&A,,
+What is a strategy to increase the fracture toughness of ZrO2?,Transforming to the monoclinic phase,Stabilizing the tetragonal phase with chromium addition,Stabilizing the tetragonal phase with yttria addition,Cold working the material.,C,Materials,Medium,Basic Knowledge,Biomaterials Q&A,,
+"In a ZrO2 biomaterial, imagine a crack has formed. Say you analyze the material directly surrounding the crack using SEM-EDX, and find a characteristic X-ray emission Ka line at 14.96, and a Ka2 line at 14.88. If you investigated the phase of the material surrounding the crack, what would you most likely find?",The tetragonal phase,The monoclinic phase,The cubic phase,,B,Materials,Medium,Advanced Reasoning,Biomaterials Q&A,https://www.horiba.com/fileadmin/uploads/Scientific/Documents/XRay/emission_lines.pdf,
+Imagine you observe foreign body giant cells at the implantation site of a biodegradable chitosan-based tissue engineering scaffold. What does this tell you about the host response to the scaffold?,"The scaffold has done its job, and cells have colonized it.",The host is having an unresolved chronic immune response to the biomaterial.,The host cells are breaking down the chitosan as planned.,The host macrophages are successfully phagocytosing any foreign particles from the scaffold.,B,Materials,Medium,Basic Knowledge,Biomaterials Q&A,,
+"During the initial healing process (less than 1 day post implantation), a patient is found to have a significant proportion of macrophages surrounding their implanted nitinol stent. The macrophages overexpress CD80, CD86, and CD16/32. Which of the following statements is most likely true?","The nitinol has released nickel, causing an allergic reaction for the patient, which has caused an inflammatory immune response.","Macrophages around the implant site are M1 polarized, which shows that the patient is not responding well to the stent.","So far, the area surrounding the stent is experiencing a normal part of the inflammatory response.","There are M2 macrophages at the stent site, which will promote healing in the implantation area.",C,Materials,Medium,Advanced Reasoning,Biomaterials Q&A,https://pmc.ncbi.nlm.nih.gov/articles/PMC4744134/,https://www.sciencedirect.com/science/article/abs/pii/S1931524421001249
+"Mineralized collagen fibrils at a concentration of 10 mg/mL were added to a collagen scaffold, in which BM-MSCs were cultured. What might the impact be?",Improved osteogenic differentiation through both chemical and mechanical signals to the BM-MSCs,"The hydrogel would become useful as a bone regeneration tool, as it would now have a young’s modulus very similar to that of natural bone.","The presence of hydroxyapatite would not allow cellular adhesions to the mineralized fibrils, and cells would die.",No impact.,A,Materials,Hard,Basic Knowledge,Biomaterials Q&A,,
+What FDA class would a synthetic/biological composite vascular graft intended for cardiovascular applications be?,Class 1,Class 2,Class 3,,B,Materials,Easy,Basic Knowledge,Biomaterials Q&A,https://www.accessdata.fda.gov/scripts/cdrh/cfdocs/cfPCD/classification.cfm?id=MAL,
+Is it preferable to use an as-cast steel or a cold-worked steel for a fracture fixation plate?,As-Cast,Cold Worked,,,B,Materials,Easy,Basic Knowledge,Biomaterials Q&A,,
+Why might one observe implant loosening around the site of a well-fixed orthopaedic implant of 316 stainless steel?,Micro-motion at the implant site has resulted in bone resorption.,The body rejected and fibrously encapsulated the implant.,"The implant had been processed at high temperatures, and experienced thermal contraction when implanted.",Stress shielding has resulted in bone resorption.,D,Materials,Hard,Basic Knowledge,Biomaterials Q&A,,

composites_qa.csv

@@ -0,0 +1,23 @@
+Question,Option_A,Option_B,Option_C,Option_D,Answer,Domain,Difficulty,Type,Task,Source
+"Rank the following fiber orientations in their ability to achieve both optimum stiffness and strength, with respect to the direction of loading and the micromechanical modeling of short fiber-reinforced composites:1. 90°; 2. 0°; 3. 45°, 4. 30°",1>2>3>4,2 > 4 > 3 > 1,2>4>1>3,3>2>1>4,B,Materials,Easy,Basic Knowledge,Composite Materials Q&A,
+Which micromechanical model is most appropriate for analyzing the tensile behavior of composites with randomly oriented short fibers?​,Rule of mixtures,Shear-lag model,Mori-Tanaka model,Halpin-Tsai model,C,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+Rank the following fiber architectures in terms of their effectiveness in enhancing the out-of-plane mechanical properties of composites: 1. Unidirectional fabrics; 2. 2D woven fabrics; 3. 3D braided fabrics,3 > 2 > 1,3>1>2,2>1>3,1>2>3,A,Materials,Easy,Basic Knowledge,Composite Materials Q&A,
+What is the primary function of a sizing agent applied to carbon fibers?​,Enhance electrical conductivity,Improve fiber alignment during processing,Promote fiber-matrix adhesion,Reduce fiber cost​ and improve fiber size,C,Materials,Easy,Basic Knowledge,Composite Materials Q&A,
+"In the micromechanical modeling of unidirectional ceramic matrix composites, what primary role does the shear-lag model serve?",Predicting fiber pull-out length after catastrophic failure,Describing stress transfer from matrix to fibers through interfacial shear stress,Calculating the chemical degradation of the fiber-matrix interface,Modeling the thermal expansion mismatch between fiber and matrix,B,Materials,Easy,Basic Knowledge,Composite Materials Q&A,
+What is the primary purpose of using the Weibull distribution to model fiber strength in composite materials?,To determine the elastic modulus variation of fibers under load,To model the chemical degradation kinetics of fiber surfaces,To statistically describe the variability in fiber strength due to microstructural flaws,To simulate thermal expansion mismatch between fiber and matrix,C,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+Which of the following mechanisms primarily contributes to the formation of a transcrystalline interphase in carbon fiber-reinforced thermoplastic composites?​,Mechanical interlocking,Electrostatic attraction,Heterogeneous nucleation at the fiber surface,Van der Waals interactions​,C,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+Rank the following interfacial bonding mechanisms in order of increasing bond strength in fiber-reinforced composites. 1. Van der Waals forces; 2. Hydrogen bonding; 3. Covalent bonding,1<2<3,2<3<1,2<1<3,3<2<1,A,Materials,Easy,Basic Knowledge,Composite Materials Q&A,
+What is the primary effect of moisture absorption on the interfacial shear strength of carbon fiber/epoxy composites?​,"Increase, due to plasticization of the matrix","Decrease, due to hydrolysis at the interface",No significant change,"Increase, due to swelling-induced compressive stresses",B,Materials,Hard,Basic Knowledge,Composite Materials Q&A,
+"During hygrothermal exposure, water molecules can hydrolyze polar bonds within the resin near the fiber surface. What chemical mechanism largely contributes to fiber-matrix debonding following long-term moisture exposure?",Acid-catalyzed crosslink densification,Hydrolysis of interfacial functional groups,Oxidation of carbon fibers,Chain scission in the fiber core,B,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+Microcracks or voids created during hygrothermal exposure provide pathways for rapid moisture ingress along the fiber-matrix interface. Which combined mechanical and chemical effect is responsible for accelerating debonding in humid environments?,Capillary suction causing osmotic stress and hydrolytic attack,Moisture-induced matrix stiffening and interfacial shear,Osmotic swelling compressing the fiber and chemically eroding the interface,Thermally induced residual stresses and hydrolysis from moisture cycling,A,Materials,Hard,Basic Knowledge,Composite Materials Q&A,
+Which of the following best describes the effect of differential swelling between fiber and matrix due to moisture absorption?​,Enhances interfacial bonding,Leads to microcracking at the interface,Reduces moisture uptake,Improves thermal stability,B,Materials,Hard,Basic Knowledge,Composite Materials Q&A,
+"In natural fiber composites, what is a primary cause of fiber-matrix debonding following moisture absorption?",Hydrostatic pressure buildup due to matrix swelling,Fiber swelling causing tensile stresses at the interface,Capillary action leading to fiber erosion,Osmotic pressure drawing fibers closer together,B,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+"In continuous carbon fiber/epoxy composites, water diffusion causes the epoxy matrix to swell. The fibers restrict this expansion, resulting in differential swelling strains. Which stress mechanism primarily leads to fiber-matrix debonding under these conditions?",Hydrostatic stresses in the fibers,Hoop stresses in the matrix perpendicular to fibers,Shear stresses at the fiber-matrix interface,Compressive stresses along fiber direction,C,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+Rank the following fiber packing arrangements in terms of their maximum theoretical fiber volume fraction (from highest to lowest). 1. Hexagonal close-packing; 2. Square packing; 3. Random packing​,2>3>1,3>2>1,1>3>2,1>2>3,D,Materials,Easy,Basic Knowledge,Composite Materials Q&A,
+"In unidirectional fiber composites, how does clustering of polygonal-shaped fibers affect the transverse elastic modulus compared to a uniform distribution",It increases the modulus due to enhanced load transfer,It decreases the modulus due to stress concentrations and non-uniform stress distribution,It has no effect on the modulus,It increases the modulus only if the fibers are circular in cross-section,B,Materials,Hard,Basic Knowledge,Composite Materials Q&A,https://doi.org/10.1515/secm-2016-0088
+"In the context of composite micromechanical modeling, what is the primary limitation of the Voigt and Reuss models",They require complex numerical simulations,They do not account for the shape and orientation of inclusions,They are only applicable to isotropic materials,They overestimate the effect of the matrix properties,B,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+Which micromechanical model incorporates the concept of an inclusion's eigenstrain to predict effective composite properties?​,Halpin-Tsai model,Mori-Tanaka model,Voigt model,Reuss model,B,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+"In the context of micromechanical modeling, which method is particularly suitable for composites with periodic microstructures, such as woven fabrics?​",Voigt model,Mori-Tanaka model,Method of cells,Reuss model,C,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+Rank the following micromechanical models based on their suitability for modeling composites with high inclusion concentrations. 1. Voigt/Reuss models; 2. Mori-Tanaka model; 3. Method of cells,2>1>3,1>2>3,3>2>1,3>1>2,C,Materials,Medium,Basic Knowledge,Composite Materials Q&A,
+A carbon fiber composite sample undergoes Mode I dominant interfacial fracture testing. The interfacial fracture energy is a critical parameter for durability. Which of the following factors does not directly influence the interfacial fracture energy?,Fiber surface roughness and chemistry,Matrix crosslink density,Fiber elastic modulus,Presence of residual thermal stresses,C,Materials,Hard,Basic Knowledge,Composite Materials Q&A,
+"A carbon fiber/epoxy laminate is fabricated with a [0°/±45°/90°] layup. The goal is to maximize in-plane shear stiffness, while maintaining tensile strength. Rank the fiber orientations by their contribution to in-plane shear modulus, from highest to lowest. 1. 0° fibers; 2. ±45° fibers; 3. 90° fibers",1>3>2,3>2>1,1>2>3,2>1>3,D,Materials,Medium,Basic Knowledge,Composite Materials Q&A,

corrosion-prediction.csv

@@ -0,0 +1,61 @@
+smiles,corrosion_status,Domain,Difficulty,Type,Task
+C=CC1=CC=CC=C1,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(C)C(=O)O,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C=CCCCCCCCCC(=O)O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(F)(F)(F)Cl,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCCCCCCC(=O)O,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C2C(=C1)C(=O)OC2=O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+OCl,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(=O)(C(F)(F)F)O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+O=S(=O)=O,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C(C=C1)Br,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCCCCCCCCCCCCCCC(=O)O,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+[F-].[F-].[F-].[Cr+3],1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+[C-]#[O+],1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1CO1,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-],1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(Cl)Br,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCOC(=O)OCC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCCCC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(=C(F)Cl)(F)F,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(=O)(C(=O)[O-])[O-].[Na+].[Na+],0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(CCl)Cl,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+Cl[Cr](Cl)Cl,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCCO,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(C)N,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CBr,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(=O)(N)[O-].[NH4+],1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCC(=O)OCC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C=CCBr,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C(C=C1)CN,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(=O)=O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(C)Cl,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C=C,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(=O)CC(=O)OC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(C(=O)O)(Cl)Cl,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=C(C=C(C(=C1O)O)O)C(=O)O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(CN(CC(C)O)CC(C)O)O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(C(=O)OC)O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCOC(=O)CC(=O)C,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C12=C(NC(=O)N1)NC(=O)NC2=O,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCOC(=O)C(=C)C,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCC(=O)OCC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(=O)OC1CC2CCC1(C2(C)C)C,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCC(=O)OC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(=C)OC(=O)C,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCOC(=O)C(C)O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=C(C=C1)CO,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCC(=O)OC(=O)CCC,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C(=C(Cl)Cl)Cl,1,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CCCCCC=O,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+C1=CC=CC=C1,0,Materials,Hard,Advanced Reasoning,corrosion-prediction
+CC(C)CCl,0,Materials,Hard,Advanced Reasoning,corrosion-prediction

lammps_vasp.csv

@@ -0,0 +1,38 @@
+Question,Option_A,Option_B,Option_C,Option_D,Option_E,Option_F,Answer,Domain,Difficulty,Type,Task,Comment
+"Which of the following tasks cannot be performed in unmodified and unpatched LAMMPS (without any plugin) as of August 29, 2024? Select all that apply:",Calculating the equilibrium amount of CO2 adsorption in a certain type of MOFs structure under constant CO2 pressure,"Calculating the free energy of a Cu-Au substitutional alloy at constant composition ratio, including configurational entropy of various Cu/Au occupancy states, in the canonical ensemble",Calculating the Li migration barrier in the Li₆PS₅Cl solid electrolyte,Simulating the force on a diamond blade cutting through a copper plate,Simulating the freezing process of liquid ethanol using deep potential molecular dynamics,,E,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
+Which of the following indicates the “flying ice cube effect”?,"In an NVT simulation at high temperature, a group of atoms exhibits unexpectedly low kinetic energy","No atoms hop between sites throughout the simulation, yet the overall MSD continues to increase",The temperature reported by the thermo command fluctuates wildly,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"You aim to calculate the density of liquid helium under varying external pressures using NPT simulations starting from a randomly initialized atomic configuration, but the structure explodes after a few NPT steps. How can this issue be resolved? Select all that apply:",Halve the time step,Check for and remove overlapping atoms,Perform energy minimization before starting the NPT run.,,,,"A,B,C",Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"Given a pre-trained Deep Potential (DP) model, you can invoke it using the pair_style deepmd command. Suppose you are studying the viscosity of a glucose–water solution, and in the configuration data file, types 1, 2, and 3 correspond to elements C, O, and H, respectively. Which of the following usage is correct?",pair_coeff C O H,pair_coeff * * O C H,pair_coeff * * C O H,pair_coeff * * C O H * *,,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"You are a beginner in LAMMPS trying to compute the compressibility of an oxide under isotropic pressure. You have carefully set the NPT barostat parameters following LAMMPS documentation recommendations (i.e., iso 1.0 1.0 1000.0), but are surprised to see pressure values fluctuating by several thousand bars in the thermo output. Should you be concerned?",Yes,No ,,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
+Which of the following is likely an unsuitable time step for simulating the solvation shell structure of LiPF₆ in EC? (Unit style: metal),0.001,0.002,0.005,,,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"Which of the following is the correct syntax to specify multiple atom type indices in the pair_coeff command, for example, types 1 through 10?",1:10,1*10,1~10,1-10,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"When simulating the step growth of a BCC alloy nanocrystal around a [010] screw dislocation using LAMMPS, suppose the x, y and z directions corresponds to the a, b and c lattice vectors respectively, which of the following boundary commands are appropriate? Select all that apply:",boundary p p p,boundary p f p,boundary f f f,boundary f p p,,,"B,C",Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+Suppose you want to save the windowed average of the square of the total energy during an MD simulation to a .dat file every 10 steps. The average must be computed using all time steps within each 10-step window. Which of the following input script options correctly accomplishes this task? ,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 1 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 10 1 1 v_etotsq file avEnergysq.dat,,,A,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+Suppose you want to save the windowed average of the square of the total energy during an MD simulation to a .dat file every 10 steps. The average must be computed using all time steps within each 10-step window. Which of the following input script would produce an error?,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 1 10 v_etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 1 10 10 etotsq file avEnergysq.dat,variable etotsq equal etotal * etotal; fix avE all ave/time 10 1 1 v_etotsq file avEnergysq.dat,,,"C,D",Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"Accurate sampling of the free energy landscape is essential for determining phase diagrams and reaction kinetics. However, intermediate states between initial and final configurations are often under-sampled due to their association with rare transition events. Which of the following statements are true? Select all that apply:",Umbrella sampling (or other histogram-based methods) provides an efficient approach and can yield unbiased results for sampling transition states,"In gas–liquid phase transformations, using atomic density as a collective variable for biasing is good practice",Importance sampling methods do not affect the variance of physical quantities along sampled trajectories,,,,"A,B",Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"In a simulation using fix deform to strain the box, stress values remain zero. Why might this happen?",Temperature is fixed,The stress compute is missing or system is gaseous,The box volume is too small,LAMMPS cannot calculate stress under deformation,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"In a thermal transport simulation of an alloy, applying fix nvt to the entire system results in an unrealistic heat flux. What is the most likely cause? Select one:",The thermostat damping parameter is not properly set,The simulation is not long enough,"A higher temperature thermostat is applied to all atoms with z>10z > 10z>10, and a lower temperature thermostat to all atoms with z<10z < 10z<10",The simulation time step is too short,,,C,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"True or False:
+When trained with samples from bond-broken states, bonded states and the high energy intermediate states, Deep Potential Molecular Dynamics can be used to simulate the fracture of carbon fiber.
+",TRUE,FALSE,,,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+What is the most common cause of energy drift in ReaxFF simulations involving ionic species?,Too small timestep,Missing charge equilibration via fix qeq/reax,Wrong boundary condition,Poor neighbor skin size,,,B,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+Which combination would best simulate field-induced unfolding of dipolar polymers?,fix efield + atom_style full + partial charges + electrostatic interactions,fix npt + Tersoff,fix langevin + Gay-Berne,fix temp/berendsen + EAM,,,A,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+Which LAMMPS feature allows anisotropic particles to rotate under torque from other particles? ,atom_style atomic,atom_style molecular,atom_style ellipsoid + fix nvt/asphere,fix move with velocity mode,,,C,Materials,Medium,Basic Knowledge,lammps_vasp_QA,LAMMPS
+"In the context of studying the mixing enthalpy of a main-group metallic alloy like Mg-Li using VASP, which functional type is the most economical while ensuring computational accuracy?",LDA,B3LYP,PBE,PBEsol,R2SCAN,HSE,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+"Which VASP functional is most economical and accurate for studying oxygen redox reactions in highly delithiated NMC layered cathodes, particularly capturing charge localization on oxygen 2p states?",PBE+U,PBEsol+U,SCAN,r2SCAN+rVV10,HSE,,D,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+Which of these calculations or methods cannot be done in the latest vanilla version (6.x) of VASP? Select all that apply.,TDDFT,NEB,CI-NEB,G0W0,Nonadiabatic AIMD,,"C,E",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+Which selection of KSPACING would be most suitable for optimizing the structure of gamma-brass using VASP?,0.01,0.1,0.25,0.5,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+Which selection of ENCUT is NOT suitable for optimizing the structure of Li3YCl6 VASP?,200,400,600,800,,,A,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+"What combination of parameters is optimal for calculating the band gap and electronic density of states of the system GaxInyAs with varied compositions, assuming carefully relaxed crystal structures?","ISMEAR = 0, SIGMA = 0.05","ISMEAR = 1, SIGMA = 0.1","ISMEAR = -5, not specifying SIGMA",Not specifying ISMEAR nor SIGMA (use VASP default),,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+Does NPAR impact VASP calculation results significantly?,Yes,No,,,,,A,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+"In a cubic cell with side length a=5 angstroms, when calculating with VASP, estimate the ratio of the number of k-points used at KSPACING=0.2 compared with the number of k-points used at KSPACING = 0.4. Round your answer to 2 decimal places.",1,3.38,5.36,8,12.7,,C,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+"In the following sentence, select all fundamentally wrong statements among the statements enclosed in square brackets: When performing NEB calculations in VASP, first optimize [both the starting and ending point configurations with ISIF=3] then [linearly interpolate the structures] to obtain [as many intermediate images as possible], and finally relax intermediate images using [IMAGES=total number of all images, including the initial and final structure].",both the starting and ending point configurations with ISIF=3,linearly interpolate the structures,as many intermediate images as possible,"IMAGES=total number of all images, including the initial and final structure",,,"A,C,D",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+When is it necessary to set the VASP INCAR parameter IVDW to 11 or 12? (Select all that apply.),Determining the distance between slabs in lithiated graphene based on the lithiation level,Reproducing Vegard’s law in CaO-MgO solid solution,Simulating vibration modes of water molecules on an electrode surface,Determining the potential energy gamma surface for the sliding motion of a CoO2 layer within O3-type LiCoO2.,Determining the equilibrium voltage profile during the delithiation process of O3-type LiCoO2.,,"A,C,D",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+"Which of the following approaches could be effective in calculating the impact of phonon entropy on the stability of various high-entropy alloy (HEA) configurations using VASP, given that the HEA in question has a low bulk modulus and a high thermal expansion coefficient? Select all that apply:","Run a long AIMD simulation, extract the atoms' velocity autocorrelation function (VACF), and calculate phonon free energy from the VACF.","Conducting quasi-harmonic approximation calculations with phonopy-qha, using VASP as the calculator for phonopy.","Executing phonon calculations and thermodynamic integration with Phonopy's Python API `Phonopy.run_thermal_properties`, utilising VASP as the specified calculator for Phonopy.",,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+Irreversible cation disordering in layered cathode materials can cause electronic convergence issues in VASP due to distorted coordination or low transition metal-oxygen distances. Choose from below all reasonable modifications to the input script to address these issues.,"Specify AMIX = 0.1, BMIX = 0.01",Increase NELM to 100,Decrease KSPACING to 0.2,Change ALGO to “Very fast”,"Perform a non-spin-polarized calculation first, then read CHGCAR using ICHARG=1",Increase PREC to Accurate,"A,B,C,E,F",Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+"True or False:
+IALGO = 48 is more accurate compared to IALGO = 38 in VASP, therefore switching to IALGO = 48 might resolve electronic convergence problem.
+",TRUE,FALSE,,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+"True or False: To compute the bulk modulus of a material at zero temperature using VASP, one should first relax the crystal structure. Subsequently, the lattice constants can be proportionally scaled from +8% to -8% in increments of 2%. For each scaled structure, the energy should be calculated using single-point calculations. It is not necessary to relax atomic coordinates (ISIF=2) during this process.",TRUE,FALSE,,,,,B,Materials,Easy,Basic Knowledge,lammps_vasp_QA,VASP
+Calculating properties of materials containing rare-earth elements with density functional theory is challenging. In what of the following research projects could VASP 6.x methods produce semi-quantitatively useful results? Select all that apply.,Computing effective interaction parameters of Heisenberg model in solving for the magnetic ground-state and the curie temperature of NdFeB magnets,Calculating the fluorescence lifetime of Y2O3:Eu,"Determining the miscibility gap of Ce2O3, Eu2O3 or other rare-earth elements in ZnO substrate.",Calculating mechanical properties such as elastic tensor of rare-earth metals and their alloys.,Estimating the effect of Nd doping in Nd:YAG. emission wavelength.,,"C,D",Materials,Hard,Basic Knowledge,lammps_vasp_QA,VASP
+"According to the published Materials Project Database construction pipeline, which systems in Materials Project might have unreliable phase diagrams (if they are all cataloged in Materials Project)? Please select all that apply.",Mg-Al,Pb-O,Li-P-S,Na-Mn-O,Lu-H-N,Sn-Cl,"B,E,F",Materials,Hard,Basic Knowledge,lammps_vasp_QA,VASP

materials-safety-classification.csv

@@ -0,0 +1,141 @@
+smiles,Unsafe,Domain,Difficulty,Type,Task,Comment
+C(CCl)Cl,TRUE,Materials,Hard,Advanced Reasoning,safety-prediction,Flammable Liquid
+CC(C)CCC=O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC=O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(=O)C,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C1=CC=CC=C1,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C[N+](C)(C)CCO,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C(CN)CN,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCC=O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(=O)C(=O)C,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CNC,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCO,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CO,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCO,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C1=CC=NC=C1,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CSC,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CN(C)C,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C1CCC(C1)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCOCC,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C(=N)(N)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(C)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C[C@@H](CC1=CC=CC=C1)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CN(C)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CNN,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(Cl)(Cl)Cl,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CN,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C(=S)=S,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(C)Cl,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(C)I,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(C)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C=C(Cl)Cl,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C(CN)C(=O)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CSCCC(C(=O)O)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C1=CC=C(C=C1)CC(C(=O)O)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(CO)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(CO)(CO)CO,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCC(CO)(CO)CO,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+COC1=CC=CC=C1C2=CC=CC=C2,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCC(=O)OCC1=CC=CC=C1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCC1=CC=C(C=C1)OC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCCCCCCCCCCC(=O)OC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCOC(=O)CCC(=O)OCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(CC)CCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C1CCCCCCCC(=O)CCCCCC1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC1=C(C2=CC=CC=C2C=C1)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC1=CC=CC2=CC3=CC=CC=C3C=C12,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCC(=O)OCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCCCCCCCCCOC(=O)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCCCCCCCCCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C[Si](CCC(F)(F)F)(Cl)Cl,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCC1CCCC(=O)O1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCC(=O)CC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCCCCCCCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCO,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CC(=O)OC(C)(C)CCCC(=C)C=C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+CCCCCCCCCCCCCCCCC(C)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+COC(=O)CCCCCCC(=O)OC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Flammable Liquid
+C(C=O)Cl,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(CCl)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(C(=O)O)Cl,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+Cl,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+S,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C[N+]1(CCCC1C2=CN=CC=C2)[O-],TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCC=O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+O[As](O)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C=O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CN(C)C1=CC=CC=C1,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+OP(=O)(O)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(CCN)CN,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1=CN=C(C=N1)C(=O)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+OS(=O)(=O)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+O=S=O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC1=CC(=NC=C1)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(C(CF)O)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CNC(=O)CSP(=S)(OC)OC,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+COC(=O)OC(=O)OC,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(CC=O)CC=O,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(=N)(N)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CN(CCCl)CCCl,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+COP(=O)(N)SC,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,TRUE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1=CC(=CC=C1C=O)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(C(C(=O)O)N)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(CN)C(=O)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(C)CC(C(=O)O)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(CCN)CC(C(=O)O)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CSCCC(C(=O)O)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(=O)(N)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(C)C(C(=O)O)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC1CCCC2(C1(CCCC2)O)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CS(=O)(=O)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CNC1=CC=CC=C1C(=O)OC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCOC(=O)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCC=CCCCCCCCC(=O)OC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCOCCOCCOCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCCCCCCCC(=O)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCC(=O)OCCC(C)CCC=C(C)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCOC(=O)CCCCC(=O)OCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCC(=O)OC(C)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C31,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C(CC(=O)O)CO,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(=O)COC(=O)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCCCCCCCCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCOC(=O)C1=CC=CO1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1C(=O)CC2=CC=CC=C21,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCO,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCCCC(=O)OCC(C)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCC1CCCC(=O)O1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCOC=C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCO,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCC(=O)OCCCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(CO)C1=CC=CC=C1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCCCCO,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCCC(C)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1=CC=C2C(=C1)C=C(C=C2Cl)Cl,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCOC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC=C(C=C4)C(=O)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCC1=NC(=NC(=N1)N)N,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC1CCC(C1)(C)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1=CC=C(C=C1)CNC(CC(=O)O)C(=O)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCOC(=O)CCCCC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+C1CCCCCOCCCCOC(=O)CCCC1,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+OCl,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(=O)CC1=CC=C(C=C1)OC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCCCCCCCCCCCCC(=O)OC,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CCC(=O)C(=C)C,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent
+CC(CO)OCC(C)O,FALSE,Materials,Hard,Advanced Reasoning,corrosion-prediction,Toxic Inhalent

mof_synthesis_qa.csv

@@ -0,0 +1,23 @@
+Question,Option_A,Option_B,Option_C,Option_D,Option_E,Answer,Domain,Difficulty,Type,Task
+What temperature range was used for solvothermal synthesis of ZIF-8? ,-30°C to 0°C,0°C to 20°C ,20°C to 200°C  ,200°C to 500°C , 500°C to 1000°C,C,Materials,Easy,Basic,MOF Synthesis Q&A
+Which of the following statements is true about the different types of MOF synthesis ?," In solvothermal synthesis the autoclave is typically filled ≤ 70 % to manage pressure buildup, and a perfectly transparent precursor solution is essential to obtain crystalline product.","Microwave synthesis allows for significantly shorter reaction times, with MOF crystals sometimes forming within just a few minutes but are usually smaller than those from conventional solvothermal routes.",Electrochemical MOF synthesis relies on anodic metal dissolution; for that reason noble‑metal electrodes such as platinum are preferred since they dissolve readily under mild potentials., In neat mechanochemical (ball‑milling) synthesis a ≥ 50 % stoichiometric excess of organic linker is required to act simultaneously as grinding aid and pH modulator.,"During MOF chemical‑vapor deposition on wafers the reactor must be continuously purged with dry N₂ or Ar, because trace H₂O in air passivates the surface and prevents framework growth.",B,Materials,Easy,Basic,MOF Synthesis Q&A
+"Which of the following modulators is most commonly used to synthesize aluminum carboxylate-based metal-organic frameworks in aqueous solutions, featuring infinite one-dimensional (1D) chains of parallel AlO₆ octahedra as secondary building units?",Ammonia,Sodium hydroxide,Trifluoracetic acid,Acetic acid,Triethylamine,B,Materials,Easy,Basic,MOF Synthesis Q&A
+Which of the following size ranges most closely matches the dimensions of metal–organic‑framework single crystals typically selected for single‑crystal X‑ray diffraction experiments? ,10 – 50 nm,50 – 500 nm, 5 – 30 µm,50 – 300 µm,1 – 5 mm,D,Materials,Easy,Basic,MOF Synthesis Q&A
+Which synthetic strategy is generally considered the most reliable for producing nano‑sized (≤ 200 nm) three‑dimensional MOF crystals with a narrow size distribution and high phase purity? ,Conventional solvothermal crystallisation in DMF /H₂O with monotopic‑acid modulators for 24 h at 120 °C," Continuous‑flow micro‑reactor synthesis under super‑critical ethanol (≥ 260 °C, 85 bar) with residence times of 2–5 min","Microwave‑assisted solvothermal heating in sealed vessels (power‑modulated ramp to 140–180 °C in ≤ 60 s, hold ≤ 10 min)","High‑energy planetary ball‑milling of reagents (600 rpm, 30 min) followed by sealed‑tube aging at 100 °C for 48 h",Low‑frequency (40 kHz) bath sonochemistry in N‑methyl‑2‑pyrrolidone for 2 h at 70 °C,C,Materials,Easy,Basic,MOF Synthesis Q&A
+"When two or more imidazolate‑type linkers are co‑incorporated into a zeolitic imidazolate framework, which of the following framework topologies is most frequently obtained? ",pcu,qtz,sod,bor,dia,C,Materials,Easy,Basic,MOF Synthesis Q&A
+"A research team is synthesizing an aluminum-based MOF using a 4,4′,4′′-Benzene-1,3,5-triyl-tris-(benzoate) linker, denoted as BTB, and explores different parameters to maximize both yield and crystal size. They find that at temperatures below 120°C, yield is ≤15%, while at 140°C, yield is 80%. A BTB:Al ratio of 3:4 increases yield by 10% over 2:1. Using a modulator of formic acid:water at 1:1 doubles the crystal size without changing yield, while a 4:1 ratio decreases crystal size by 30%. Reaction times ≥72h do not affect yield or size. Which of the following recipes maximizes both yield and crystal size? ","2:1 BTB:Al, pure formic acid, 140°C, 72h","3:4 BTB:Al, formic acid:water 1:1, 140°C, 72h","3:4 BTB:Al, formic acid:water 4:1, 140°C, 72h","4:1 BTB:Al, pure formic acid, 130°C, 72h","3:4 BTB:Al, pure formic acid, 120°C, 96h",B,Materials,Medium,Advanced Reasoning,MOF Synthesis Q&A
+"A MOF shows signs of hydrolytic instability in water. To investigate the role of formate groups, researchers perform the following: (i) TGA shows decomposition starts at 300°C; (ii) PXRD after water exposure shows a broad halo; (iii) 1H NMR of a D2O/NaOD solution of the MOF shows a single peak at 8.5 ppm, matching formate in the literature; (iv) CHNS analysis shows high C and H but low N and S. Which observation most directly supports the hypothesis that formate groups cause water instability? ",Observation (i),Observation (ii),Observation (iii),Observation (iv),None of the above,C,Materials,Hard,Basic,MOF Synthesis Q&A
+"A BET plot for nitrogen adsorption on 0.200 g of the MOF gives a straight line between P/P₀ = 0.05 and 0.30 with slope = 12.0 (g STP cm³)⁻¹ and intercept = 0.60 (g STP cm³)⁻¹; taking the cross‑sectional area of N₂ as 0.162 nm² and using 22 414 cm³ mol⁻¹ at STP, which is closest to the calculated specific surface area? ",350 m² g⁻¹,720 m² g⁻¹,1 200 m² g⁻¹, 1 700 m² g⁻¹,2 400 m² g⁻¹,A,Materials,Medium,Advanced Reasoning,MOF Synthesis Q&A
+"Thermogravimetric analysis of the activated MOF shows 3.5 % mass loss up to 120 °C, another 12 % between 120 °C and 300 °C, a plateau to 450 °C, then a sharp 45 % drop ending at 630 °C, after which mass is constant; differential scanning calorimetry records an endotherm peaking at 110 °C and an exotherm peaking at 610 °C; which interpretation best matches these data? ","The 3.5 % loss is physisorbed water, the 12 % is coordinated DMF, and the 45 % drop with exotherm is framework combustion","All mass lost below 300 °C is framework collapse, and the exotherm is solvent evaporation","The initial 3.5 % is coordinated formic acid, the 12 % is linker decomposition, and the 45 % is residual water removal","The 3.5 % is adsorbed nitrogen, the 12 % is BTB linker loss, and the 45 % is aluminum oxide formation without combustion",The exotherm at 610 °C proves the sample never contained solvent—only oxidation of the pan,A,Materials,Medium,Advanced Reasoning,MOF Synthesis Q&A
+"Which structural modification to the reference linker (O=C(O)c1ccc(cc1)C(=O)O, terephthalate) is most likely to increase both the pore volume of a framework and its framework CO2 uptake? ",NC1=CC(C(O)=O)=CC=C1C(O)=O,O=C(C1=CC2=C(C=C(C(O)=O)C=C2)C=C1)O,NCC1=CC(C(O)=O)=CC(CN)=C1C2=CC=C(C(O)=O)C=C2,NC(C(N)=C1)=CC2=C1C(C(O)=O)=CC=C2C(O)=O ,NC(C(N)=C1)=CC2=C1C(C(O)=O)=CC=C2C(O)=O ,E,Materials,Hard,Basic,MOF Synthesis Q&A
+Which of the following linker may react with Y(NO3)3 to form MOF with permanent porosity?,ONC(C1=CC=C(C2=CC=C(C(NO)=O)C=C2)C=C1)=O,O=C(C1=CC=C(C2=CC=CC=C2)C=C1)O,C1(C=NN2)=C2C=CC=C1,OC1=C2C(C=CC=C2)=C(C=CC3=C(C=CC=C4)C4=C(O)C=C3)C=C1,NC1=CC2=C(/C=C3N=C(/C=C(C4=C/5C=C(N)C=C4)\NC5=C/6)C7=C\3C=CC=C7)NC(/C=C8C9=C(C=CC=C9)C6=N/8)=C2C=C1,A,Materials,Hard,Basic,MOF Synthesis Q&A
+"A layered MOF is assembled from: (i) a hexanuclear {Re₃Br₃(CO)₃} cluster that behaves as a 6‑connected planar node (all 60° angles), and (ii) a trigonal organic linker that bridges three different clusters in the same plane (3‑connected node).If no other nodes are present, what is the resulting overall topological symbol for the 2‑D net?","hcb (6,3‑net)","sql (4,4‑net)",kgd (Kagomé‑dual) ,"hxl (3,6‑net)","fes (3,4‑connected net)",C,Materials,Hard,Basic,MOF Synthesis Q&A
+"You create two isostructural sql-layer MOFs with paddlewheel Cu₂ units and a linear 4,4′-bipyridyl-type ligand. First, sample X is crystallized from neat DMF; no guest fits inside the 17 × 17 Å squares. On the other hand, sample Y is crystallized from DMF with o-xylene, which enters and fills the grid cavities. Both use identical stoichiometry and conditions, except for the o-xylene. What is the likely structural difference between Sample X and Sample Y? ",X and Y are both non-interpenetrated because sql nets never interpenetrate,X is non-interpenetrated; Y becomes doubly interpenetrated due to guest templating,X is triply interpenetrated; Y is non-interpenetrated because guests block threading,"Both are triply interpenetrated, but Y shows expanded interlayer spacing",X converts to a kgd net while Y retains sql topology ,C,Materials,Hard,Advanced Reasoning,MOF Synthesis Q&A
+"A research team replaces ligand L1 (rigid 1,4-bis(4-pyridyl)benzene) with L2 (its fluorinated, methylene-linked analogue: 1,4-bis(4-pyridylmethyl)-2,3,5,6-tetrafluorobenzene) in reactions with Cd(NO3)2. Note that, with L1, the product is a 1-D ladder-like coordination polymer. While with L2, the product is a triply interpenetrated brick-wall (6,3) 2-D layer. What is the most plausible reason for this change in network topology? ","Fluorination of L2 enforces meridional binding, generating a T-shaped Cd node",Fluorination alters Cd²⁺ coordination from octahedral to tetrahedral,"L2 is shorter than L1, preventing sql net formation","The –CH₂– spacers in L2 provide torsional flexibility, enabling brick-wall net","The electron-withdrawing groups raise pH, favoring nitrate bridging ",D,Materials,Medium,Advanced Reasoning,MOF Synthesis Q&A
+Which of the following linkers is most likely to assemble into an aluminum-based MOF with the highest water uptake at 30% relative humidity (RH)? ,O=C(C1=CC(/C=C/C(O)=O)=NN1)O ,O=C(C1=NC(C(O)=O)=NN1)O,O=C(C1=CC(C=C(C(O)=O)C=C2)=C2C1)O,NC(/C(N)=C/C(O)=O)=C\C(O)=O,O=C(C1=CC=C(C2=CC=C(C(O)=O)O2)O1)O,A,Materials,Hard,Basic,MOF Synthesis Q&A
+"Which of the following molecules is least likely to act as a viable linker for forming a MOF due to geometrical structure and poor connectivity with typical metal centers such as iron, zinc, zirconium, or aluminum? ",O=P(C1=CC2=C(C=C1)C=C(P(O[O])=O)C=C2)O[O],O=C(C(C=C1)=CC=C1C2=CC=NC=C2)O,OC1=CC2=C(C=C1O)C3=C4C(C(C=C(O)C(O)=C5)=C5C=C4)=C6C(C(C=C(O)C(O)=C7)=C7C=C6)=C3C=C2,OC1=CC2=C(C=C1O)C3=C4C(C(C=C(O)C(O)=C5)=C5C=C4)=C6C(C(C=C(O)C(O)=C7)=C7C=C6)=C3C=C2,O=C(C1=COC=C1C(O)=O)O,E,Materials,Hard,Basic,MOF Synthesis Q&A
+"Consider a MOF constructed from tetrahedral Zn₄O clusters, where each cluster is connected to 6 linear dicarboxylate linkers (forming connections along the x, y, and z axes). The resulting framework is an extended 3D network (not just layered). Which of the following best describes the topology of this MOF structure? ",3D primitive cubic net (pcu topology) with each node 6-connected,3D diamondoid network (dia topology) with each node 4-connected ,2D square lattice layer (sql topology) extending in two dimensions only,1D one-dimensional coordination polymer chain,3D kagome net composed of tri-connected nodes (kgm topology),A,Materials,Medium,Basic,MOF Synthesis Q&A
+"Researchers attempt to increase a MOF’s pore size by using much longer organic linkers in an isoreticular series, but they observe that the framework tends to form interpenetrated (catenated) structures – i.e., two identical networks entangled within the same crystal – which reduces the accessible porosity. Which strategy would most likely help prevent such interpenetration, maintaining a single open network despite the extended linker length? ",Using a very low concentration of reactants so that only one network can form, Shortening the linker again to make the pores smaller ,Introducing bulky substituents on the linker (steric hindrance) to occupy space and deter a second framework from threading through ,Lowering the metal coordination number by choosing a different metal to reduce framework connectivity,Performing the synthesis at much higher temperature to favor a kinetically trapped phase ,C,Materials,Easy,Advanced Reasoning,MOF Synthesis Q&A
+"Metal ions in MOFs exhibit distinct coordination preferences and connectivity. For example, Cu(II) often forms a dinuclear “paddlewheel” node (Cu₂-carboxylate) where each Cu₂ cluster is bridged by four carboxylate linkers, whereas Zr(IV) tends to form hexanuclear clusters with high connectivity (as in UiO-type MOFs). Which of the following statements about metal node behavior in MOFs is correct? ","Copper(II) typically forms paddlewheel SBUs where two Cu centers are bridged by four carboxylate groups, yielding a 4-connected node in frameworks like HKUST-1","Zirconium(IV) nodes in MOFs usually prefer only 4-coordinate tetrahedral geometry, limiting them to low connectivity frameworks",Octahedral Zn₄O clusters (as in MOF-5) act as 4-connected nodes because each of the four Zn atoms binds one linker,"Fe(III) cannot form multinuclear cluster nodes in MOFs due to its high charge, so it only appears as isolated single-metal nodes","Ag(I) typically yields 10+-connected symmetric clusters in MOFs, accounting for its propensity to form super-stable networks",A,Materials,Hard,Basic,MOF Synthesis Q&A
+"In MOF synthesis, sometimes an extra “template” guest molecule is used to direct the assembly of the framework, analogous to how structure-directing agents are used in zeolite synthesis. Such a template often occupies space in the pores during crystallization and is removed afterward, allowing the desired open framework to form. Which of the following scenarios is an example of a template-directed MOF synthesis? ","Adding a bulky amine (or quaternary ammonium cation) to the solvothermal reaction that fills the pores during growth, enabling formation of a framework that would otherwise collapse or form a different structure (the amine is later washed out)",Using an excess of linker molecules so that some linkers remain uncoordinated in the pores as placeholders during synthesis ,"Adding a modulator (like acetic acid) that competes with the linker for metal coordination, slowing down crystal growth",Carrying out the MOF reaction under inert gas to prevent oxidation of the metal centers during crystallization,"Employing a high-boiling solvent (e.g., DEF) solely to increase solubility of reactants, without any specific guest species present in the pores ",A,Materials,Hard,Basic,MOF Synthesis Q&A
+The practical use of MOFs depends strongly on properties like gas adsorption capacity and stability to water or heat. Which of the following statements about MOF physical properties is true? ,"Interpenetrated MOFs usually have higher accessible surface area and gas uptake than their non-interpenetrated (single-network) counterparts, since the second network provides additional adsorption sites","Zirconium-carboxylate frameworks (e.g., UiO-66 series) generally exhibit superior water and thermal stability compared to many Zn(II) or Cu(II) based MOFs, owing to the stronger Zr–O coordination bonds and robust cluster nodes","Most MOF structures irreversibly collapse upon removal of guest solvents, so gas uptake is only possible if the MOF stays solvated","Flexible “breathing” MOFs that change pore shape upon adsorption show identical, overlapping adsorption and desorption isotherm curves with no hysteresis",Virtually all MOFs can withstand heating in air to above 800 °C because their metal–ligand bonds are as strong as those in inorganic oxides,B,Materials,Easy,Basic,MOF Synthesis Q&A

mof_water_stability.csv

@@ -0,0 +1,37 @@
+Question:,Option_A,Option_B,Option_C,Answer,Domain,Difficulty,Type,Task,Reference
+"Based off this passage, identify if the MOF called ""MOF-37"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""MOF-37: A mixture of 2,6- naphthalenedicarboxylic acid (H2NDC; 0.040 g, 0.20 mmol) and Zn(NO3)2‚6H2O (0.059 g, 0.20 mmol) was dissolved in N,N′-diethylformamide (DEF, 5 mL) and chlorobenzene (ClBz, 5 mL). This vial was inserted in a larger vial containing DEF (2 mL), ClBz (2 mL),
+and triethylamine (0.15 mL). The larger vial was sealed and left
+undisturbed for 7 days to crystallize. The colorless crystals were filtered
+and washed with 3 × 10 mL of DEF and ClBz and left to air-dry,
+yielding 0.038 g (41% based on H2NDC). This material is insoluble in
+water and common organic solvents such as methanol, ethanol, acetone,
+acetonitrile, DMF, and dimethyl sulfoxide. """,Stable,Unstable,Not enough information,A,Materials,Easy,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja010825o
+"Based off this passage, identify if the MOF called ""Al-PyrMOF/m8o67"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""The ability of these materials to capture CO2 from wet flue gases is of important practical concern. We therefore used a breakthrough experiment to determine the capture capacity of both Al-PMOF and Al-PyrMOF for a mixture of CO2/N2 under dry- and humid-conditions24 (Fig. 4e). These results confirm the predictions of the simulations (Extended Data Fig. 7): humidity in the flue gases has only a minimal influence on the capture capacity of Al-PMOF, whereas for Al-Pyr- MOF the capture capacity is in fact enhanced.""",Stable,Unstable,Not enough information,A,Materials,Hard,Advanced Reasoning,Water Stability Argument Mining,10.1038/s41586-019-1798-7
+"Based off this passage, identify if the MOF called ""Al-PyrMOF/m8o67"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Figure 2a shows that m8o67 is resistant to H2O
+flooding: even at a relative humidity of approximately 85%, we find
+that H2O has only a small effect on CO2 capacity. Conversely, m8o71
+completely loses its CO2 capacity at 60% relative humidity (Fig. 2b).
+In Fig. 2c, d we visualize the hydrogen-bond network that is formed at
+100% relative humidity in both materials""",Stable,Unstable,Not enough information,B,Materials,Hard,Advanced Reasoning,Water Stability Argument Mining,10.1038/s41586-019-1798-7
+"Based off this passage, identify if the MOF called ""3-NiMeOH"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""In principle, these phenomena, especially for 3-NiMeOH,
+may be ascribed to the different reorientation processes of the
+highly disordered guest molecules during slow cooling and
+quenching treatments. Similar properties have been known for
+water, which on quenching forms amorphous ice denser than
+ordinary crystalline ice.""",Stable,Unstable,Not enough information,C,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1039/c3sc22222e
+"Based off this passage, identify if the MOF called ""Ba2(EDTA).2.5H2O"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""The dehydration behavior of Ba2(EDTA)·2.5H2O was studied in more detail. The TG curve (Figure 3a) as well as the crystal structure (Figure 2d) suggest that a crystalline anhydrous phase might exist with a crystal structure closely related to the crystal structure of Ba2(EDTA)·2.5H2O but different from Ba2(EDTA) (Figure 1d). Actually, the powder X-ray diffraction pattern of a dehydrated sample (250 °C) is closely related to the pattern recorded for Ba2(EDTA)·2.5H2O and could be indexed with a tetragonal primitive unit cell (tP, a = 19.226(10) Å, c = 8.986(3) Å, V = 3335.4(3) Å3, ΔV = - 154.6 Å3). Subsequent experiments also showed that the crystal structure of Ba2(EDTA)·2.5H2O is fully recovered (PXRD) when the dehydrated product is stored in humid air for one week (tP, a = 19.7317(24) Å, c = 8.9743(13) Å, V = 3494.1(9) Å3). Shorter exposure times (5 h, 24 h, 3 d) lead to partial rehydration as proven by TG measurements.""",Stable,Unstable,Not enough information,A,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1002/zaac.201000044
+"Based off this passage, identify if the MOF called ""compound 1"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Compound 1 dissolved completely in pure water and in all solvent mixtures that included water. However, 1 was insoluble in EtOH as well as a DMF/EtOH mixture.""",Stable,Unstable,Not enough information,B,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1016/j.poly.2012.02.006
+"Based off this passage, identify if the MOF called ""ZnL-DMF"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Preparation of ZnL–DMF: A solution of H3L (0.025m) in DMF (3.0 mL) was mixed with Zn(NO3)2·6H2O in DMF (1.0 mL) in a tightly capped glass vial. The contents were heated at 908C. Daggershaped crystals of ZnL–DMF were obtained after 48 h: yield 81% (0.019 g, 0.025 mmol).""",Stable,Unstable,Not enough information,C,Materials,Easy,Advanced Reasoning,Water Stability Argument Mining,10.1002/chem.201406098
+"Based off this passage, identify if the MOF called ""MOF-5"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Initial experimental work showed that MOF-5 is unstable with respect to even low levels of water, particularly at low temperature. This observation is consistent with other literature reports.""",Stable,Unstable,Not enough information,B,Materials,Easy,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja9061344
+"Based off this passage, identify if the MOF called ""MOF-69c"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Based off this passage, identify if the MOF called ""MOF-5"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Initial experimental work showed that MOF-5 is unstable with respect to even low levels of water, particularly at low temperature. This observation is consistent with other literature reports.""",Stable,Unstable,Not enough information,B,Materials,Easy,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja9061344
+"Based off this passage, identify if the MOF called ""MOF-74"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""In contrast to the weakly assembled chains in MOF-69A described above, the chains in MOF-74 are expected to be extremely robust owing to only edge-sharing between metals as well as coordination to two types of functional group on each linker. When solvated, all Zn ions in MOF-74 are 6-coordinate, and therefore it is expected that the zinc-oxygen bonds of the linkers will be less susceptible to displacement by incoming water molecules. Nevertheless, MOF-74 is predicted, and experimentally determined, to possess good stability toward reaction with water.""",Stable,Unstable,Not enough information,A,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja9061344
+"Based off this passage, identify if the MOF called ""HKUST-1"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""HKUST-1 was significantly more stable to steam than MOF-5. No structural transformation was observed by XRD at 50 mol % steam at temperatures up to 200 °C. HKUST-1 is predicted and found to be more stable with respect to reaction with water vapor than the Zn2+-containing PCPs, which is consistent with the general observation that Cu2+ aqueous coordination complexes are more stable than corresponding Zn2+ complexes.""",Stable,Unstable,Not enough information,A,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja9061344
+"Based off this passage, identify if the MOF called ""MOF-805"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""The cycle performance results show that, for MOF-805, MOF-806, MOF-808, and Basolite A100, A300, and C300, the uptake constantly drops in every cycle. The surface area of these MOFs was redetermined after the water cycle tests, showing a significant decrease. This observation suggests that the loss of water uptake capacity is related to the loss of porosity.""",Stable,Unstable,Not enough information,B,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja500330a
+"Based off this passage, identify if the MOF called ""MOF-800"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""The cycle performance results show that, for MOF-805, MOF-806, MOF-808, and Basolite A100, A300, and C300, the uptake constantly drops in every cycle. The surface area of these MOFs was redetermined after the water cycle tests, showing a significant decrease. This observation suggests that the loss of water uptake capacity is related to the loss of porosity.""",Stable,Unstable,Not enough information,C,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja500330a
+"Based off this passage, identify if the MOF called ""1a"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""When 1a was exposed to a natural air environment with some degree of humidity for three weeks, five cycles of CO2 adsorption isotherms at 298 K showed almost equal uptakes (Figure 8), which indicate excellent stability, which is an very important property for a MOF as CO2 adsorbent for post-combustion flue gases that contain a certain amount of moisture.""",Stable,Unstable,Not enough information,A,Materials,Easy,Advanced Reasoning,Water Stability Argument Mining,10.1002/chem.201502532
+"Based off this passage, identify if the MOF called ""NU-1000"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Consistent with the UiO-67 sample, N2 adsorption isotherms (Fig. 1d) demonstrate that the NU-1000 sample activated directly from H2O (Fig. 1d, red triangles) exhibits significantly less porosity than either the pristine NU-1000 sample or the one activated via solvent-exchange (Fig. 1d, black circles and blue squares).""",Stable,Unstable,Not enough information,B,Materials,Hard,Advanced Reasoning,Water Stability Argument Mining,10.1039/c4cc02401j
+"Based off this passage, identify if the MOF called ""UiO-67"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Next we placed UiO-67 in H2O for 24 h and examined its PXRD pattern. As one might expect given the reported stability of the UiO series, the PXRD pattern is unaltered.""",Stable,Unstable,Not enough information,A,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1039/c4cc02401j
+"Based off this passage, identify if the MOF called ""UiO-66"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""UiO-66 is thermally (up to 500 1C), mechanically, hydrolytically, and chemically stable in a variety of organic solvents as well as acidic and basic aqueous media. The stability of Zr6-based MOFs is attributed to the highly oxophilic nature of the ZrIV sites and their Coulombic interaction with negatively charged termini of linkers.""",Stable,Unstable,Not enough information,A,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1039/c4cc02401j
+"Based off this passage, identify if the MOF called ""MIL-140"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""First, it appears, based on XRPD analysis, that MIL-140 compounds are hydrothermally stable, that is, after an overnight dispersion in deionized water at 100 8C (Figure 3), no loss of crystallinity occurs, even for the upper analogues. The UiO-66(Zr) solid also retains its crystallinity upon the same treatment, but this is not the case for the upper UiO analogues, for which only poorly crystalline samples are recovered (Figure S28).""",Stable,Unstable,Not enough information,A,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1002/anie.201204806
+"Based off this passage, identify if the MOF called ""Ni-HF"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""The effects of acid gas exposure were more negative and dramatic. Zn/CoBTEC showed the largest decrease in CO2 uptake (−54%) and selectivity (−55%) after SO2 and NO2 exposure. ZIF-90, ZIF-8, ZIF-7, Co-NIC, and Ni-HF also showed reduced CO2 and N2 uptake and selectivities that decreased by 10−20% after SO2 and NO2 exposure.""",Stable,Unstable,Not enough information,C,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1021/co3000192
+"Based off this passage, identify if the MOF called ""UiO-66"" is stable or unstable in water. Note, there may not be enough information to provide an answer: ""Structural resistance toward solvents and mechanical pressure is critical for the application of MOFs. The resistance of Zr-BDC MOF toward solvents like water, DMF, benzene, and acetone was investigated by stirring the desolvated sample in the solvent for 24 h. The UiO-66 material has further been exposed to increasing pressure up to 10.000 kg/cm2 . Evidently, the powder XRD pattern remains virtually unaltered by the applied treatment (see Supporting Information).""",Stable,Unstable,Not enough information,C,Materials,Medium,Advanced Reasoning,Water Stability Argument Mining,10.1021/ja8057953

polymer-tg-prediction.csv

@@ -0,0 +1,25 @@
+Question,Answer,Domain,Difficulty,Type,Task,Reference,Explanation
+"*CC1CCC(*)C1, 0.892956655",42.35931484,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*/C=C/c1ccc(*)cc1, 1.006135387",43.3930774,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CCCCCCCCCOC(=O)CCCCCCCC(=O)O*, 0.941870155",3.667443154,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*c1ccc2c(c1)SC1=Nc3cc(-c4ccc5c(c4)N=C4Sc6cc(*)ccc6N=C4N5)ccc3NC1=N2, 1.086875784",418.69,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*C(=O)C(*)(C)C, 0.919975664",105.8292511,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CCCCCCN(C)C(=O)CCCCCCCCCCCCCCCCC(=O)N(*)C, 0.898624404",49.34222836,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CC(*)(C)C(=O)Oc1ccc(C)cc1, 0.951958497",126.1154692,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CCCCCCCCCCNC(=O)C(CCCCCCCCCCCC)C(=O)N*, 0.888311048",-0.868265132,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*Sc1ccc(*)cc1, 1.231097312",64.586946,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*C1C(=O)N(c2ccccc2)C(=O)C1*, 1.03911953",197.1821336,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*/C=C/*, 0.775000418",59.5588378,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*C*, 0.811251102",-2.526682925,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CCCCCNC(=O)O*, 1.071824251",-13.55087665,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*c1cc(O)c(O)cc1*, 0.986360805",158.9171015,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*C1CCC1*, 0.823406686",69.57488221,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CCCCCCCCCCNC(=O)CCCCCCCCC(=O)NCCCCCCCCCCNC(=O)C(=O)N*, 0.955200662",82.2677155,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CC(CC(*)(C#N)C(=O)OC)c1ccccc1, 0.987197772",127.0156605,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CCc1c(Cl)c(Cl)c(*)c(Cl)c1Cl, 1.40293716",56.1987128,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CC(*)C(=O)OC(C)CC(C)C, 0.905312834",11.47675289,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CC(*)C(=O)NCCCC, 0.938352718",-84.72234668,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CCCCCCCCCNC(=O)CCCCCCCC(=O)N*, 0.944002177",9.904824538,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*c1ccc(-c2ccc(C(*)(C)C)cc2)cc1, 0.952850626",210.9469969,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*CC(*)C(=O)NCCCCCCCCCCCC, 0.870895681",21.73577755,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,
+"*c1ccc(C2C(C(=O)OCC)C(*)C2C(=O)OCC)cc1, 1.011107838",164.3224631,Materials,Hard,Advanced Reasoning,poylmer-tg-prediction,https://www.kaggle.com/competitions/neurips-open-polymer-prediction-2025/data?select=train.csv,

pxrd-crystal-system-classification.csv

@@ -0,0 +1,61 @@
+Peak positions,Peak intensities,Ground truth - Crystal system,Domain,Difficulty,Type,Task,Reference,Comment
+"7.021, 10.191, 10.394, 11.786, 12.836, 13.212, 14.539, 14.959, 16.23, 17.373, 18.031, 20.264, 20.874, 22.395, 23.191, 24.248, 26.049","100.0, 21.338, 24.673, 9.785, 11.51, 5.036, 6.584, 5.56, 19.382, 6.635, 25.833, 5.682, 6.16, 5.996, 9.0, 12.25, 5.557",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.718, 10.666, 13.565, 15.368, 17.014, 17.985, 21.426, 25.382, 28.29","24.506, 100.0, 8.759, 13.457, 15.992, 21.927, 10.579, 7.22, 5.65",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"14.512, 18.234, 28.938, 29.264, 29.652, 29.891","100.0, 10.246, 13.127, 22.741, 5.861, 7.873",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"5.207, 6.954, 7.525, 9.155, 10.424, 11.452, 11.912, 12.869, 13.717, 14.062, 16.876, 18.37, 21.868","8.205, 12.26, 100.0, 39.356, 20.619, 15.149, 12.614, 21.74, 13.641, 6.618, 5.362, 5.351, 5.606",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"6.114, 9.464","100.0, 8.155",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.147, 10.114, 14.041, 18.066, 25.338, 32.271, 40.686","67.934, 76.589, 100.0, 19.909, 7.697, 10.923, 6.652",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"3.689, 6.027, 8.527, 11.084, 12.805, 14.796, 15.989, 18.147","100.0, 51.027, 28.236, 85.31, 6.028, 12.235, 8.53, 9.92",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"4.6, 8.254, 9.693, 10.734, 12.471, 13.831, 14.561, 16.036, 16.916, 19.827","100.0, 9.392, 65.216, 21.747, 10.483, 10.278, 6.133, 7.089, 5.754, 7.53",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.103, 10.641, 11.474, 13.57, 15.733, 18.423, 19.885, 20.359, 21.029, 22.093, 23.161, 24.322, 24.937, 26.588, 27.011, 31.057, 35.073, 35.113, 40.321","52.057, 12.861, 100.0, 10.11, 21.237, 19.361, 8.9, 8.965, 33.318, 9.519, 5.905, 12.369, 8.537, 8.065, 18.574, 5.311, 6.506, 5.093, 6.344",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"10.021, 13.701, 14.033, 16.614, 17.385, 17.623, 20.12, 20.239, 20.504, 20.961, 24.932, 30.38, 31.28, 31.568","100.0, 27.439, 28.647, 15.218, 36.883, 7.394, 19.407, 10.053, 15.571, 5.712, 6.684, 5.557, 5.359, 5.351",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.789, 15.164, 18.093, 19.65, 20.056, 34.099, 35.58","100.0, 12.694, 9.559, 7.511, 6.996, 5.121, 6.343",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.338, 7.801, 9.971, 13.001","100.0, 46.011, 9.156, 16.276",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"10.163, 13.127, 17.478, 19.438, 19.804, 20.108, 20.407, 22.181, 24.579","100.0, 10.507, 6.603, 6.43, 6.138, 5.31, 11.652, 5.709, 5.009",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.332, 9.584, 15.293, 16.26, 17.03, 21.385, 22.184, 24.098, 24.454","28.803, 100.0, 7.009, 11.601, 19.301, 5.551, 5.171, 5.683, 9.284",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.07, 10.004, 14.215, 16.638, 19.451, 21.318, 21.351, 21.917, 24.202, 25.688, 26.193, 26.246, 28.102, 28.555, 30.327, 32.011, 33.228, 34.828, 36.647, 40.604, 46.808, 47.992","16.448, 44.459, 100.0, 12.365, 47.58, 5.543, 8.275, 35.959, 21.621, 7.004, 22.476, 5.05, 17.635, 11.228, 16.214, 6.825, 5.001, 8.222, 10.402, 5.529, 10.085, 8.083",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.366, 12.73, 13.267, 14.304, 17.753, 18.906, 20.287, 21.492, 23.598, 25.141, 25.564, 28.062, 32.015","100.0, 74.856, 89.898, 10.332, 27.016, 9.753, 10.81, 20.818, 7.275, 9.155, 9.046, 6.799, 5.558",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.632, 10.969, 12.142, 16.672, 17.514, 18.475, 20.675, 22.04, 24.107, 26.145, 27.449, 29.377","73.941, 100.0, 56.888, 14.272, 6.17, 6.038, 6.919, 10.976, 8.706, 10.816, 5.166, 5.05",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"5.202, 8.584, 11.316, 12.362, 13.614, 15.403, 16.192, 16.918, 19.252, 20.672, 21.918, 25.919, 26.639","100.0, 73.229, 15.71, 12.676, 8.849, 8.369, 23.338, 18.853, 17.485, 10.862, 8.433, 10.155, 7.515",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.614, 17.276","100.0, 18.5",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"10.441, 17.267, 19.186, 20.97, 23.453, 24.727, 27.001, 31.682, 34.307, 39.34","100.0, 49.238, 44.967, 12.998, 5.654, 13.809, 9.224, 6.323, 31.611, 8.964",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"13.446, 19.06, 22.389, 27.083, 30.352, 33.329, 35.416, 38.675, 41.124, 43.458, 45.696, 49.936, 51.959, 57.725","100.0, 15.653, 11.967, 16.609, 19.672, 9.473, 8.099, 5.27, 14.334, 9.398, 6.469, 5.726, 11.305, 7.536",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.848, 14.8, 17.75","100.0, 10.295, 18.189",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"6.675, 9.231, 9.655, 12.711, 13.33, 13.416, 14.776, 15.584, 16.476, 18.522, 18.669, 19.38, 19.556, 20.117, 20.24, 20.814, 20.927, 23.72, 23.971, 24.222, 24.744, 27.02, 27.478, 27.697","42.284, 29.177, 100.0, 31.002, 15.137, 6.586, 45.708, 31.668, 8.986, 25.241, 21.625, 27.186, 5.553, 10.378, 14.498, 10.328, 36.56, 22.058, 20.888, 12.713, 9.907, 5.843, 5.79, 5.844",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"6.797, 18.048","100.0, 6.435",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"13.34, 17.137, 22.833, 25.74, 28.689, 30.009, 31.948, 33.429, 34.673, 35.54, 36.977, 39.235, 40.177, 40.869, 41.922, 43.027, 43.754, 46.913, 49.257, 52.161, 56.283, 58.35, 59.112","52.967, 100.0, 45.003, 21.568, 7.329, 14.423, 27.365, 6.103, 11.533, 14.888, 21.936, 7.828, 14.289, 8.445, 14.921, 13.847, 12.659, 5.915, 11.669, 5.501, 9.841, 7.458, 6.038",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.577, 10.944, 12.714, 13.028, 20.501, 22.358, 23.412, 27.168, 30.378, 40.177","100.0, 43.882, 48.404, 5.4, 7.354, 10.005, 5.775, 5.214, 7.275, 6.282",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"11.263, 19.396, 22.247, 27.69, 30.567, 31.948, 34.137, 35.902, 39.377, 40.534, 42.863","100.0, 13.199, 28.571, 14.854, 5.892, 5.538, 9.5, 5.648, 5.768, 5.05, 5.048",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"5.968, 12.179, 13.753, 17.291, 18.513, 19.234, 26.65, 27.488","100.0, 25.722, 10.622, 8.515, 6.649, 5.11, 6.493, 5.576",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.883, 13.471, 20.652, 20.906, 22.414, 23.773, 31.721, 43.801","5.278, 100.0, 13.972, 7.582, 5.537, 6.218, 8.658, 5.348",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.409, 11.356, 12.629, 15.107, 17.386, 17.924, 18.943, 19.599, 21.155, 21.75, 22.65, 25.188, 27.389, 29.753, 34.043","100.0, 60.831, 5.616, 18.459, 14.782, 10.149, 6.573, 8.162, 10.325, 7.129, 7.403, 16.087, 6.47, 5.379, 5.347",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"11.579, 27.802, 44.378, 53.18, 57.436, 64.12, 67.101, 71.698, 75.346, 81.302","51.698, 100.0, 32.96, 16.337, 15.203, 9.791, 19.048, 13.382, 13.707, 10.156",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"29.908, 59.222, 80.991","100.0, 44.131, 18.134",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"21.95, 42.76, 69.66","13.134, 100.0, 29.794",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"8.575, 9.973, 13.975, 14.508, 16.545, 16.876, 21.624, 22.072, 22.571, 24.501, 25.921, 26.138, 28.59, 29.829, 29.972, 30.54, 33.426, 33.793, 36.671","100.0, 35.991, 16.822, 10.786, 22.631, 30.535, 11.781, 16.117, 15.255, 8.592, 7.433, 10.558, 8.369, 7.481, 7.387, 8.613, 5.497, 6.534, 5.196",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"39.884, 57.677, 72.42","100.0, 17.128, 34.947",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"28.933, 48.152, 70.47","30.032, 100.0, 14.488",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"42.443, 52.633, 61.582, 69.826, 77.652","100.0, 5.516, 16.235, 6.16, 19.004",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"15.728, 31.762, 36.278, 47.632, 56.624, 63.035, 68.051, 89.76","14.05, 24.075, 100.0, 14.581, 16.731, 17.929, 18.419, 6.096",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"25.484, 43.726, 52.35, 77.527","100.0, 18.352, 7.577, 7.292",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"35.261, 50.057, 50.887, 57.339, 66.486, 69.884, 81.887, 85.005","100.0, 17.181, 12.516, 10.694, 7.494, 12.293, 8.559, 7.143",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"22.927, 35.215, 42.773, 48.171, 56.29, 62.089, 65.37, 69.214, 73.436, 88.677","8.444, 100.0, 60.291, 11.063, 27.288, 19.677, 14.815, 10.229, 17.271, 6.67",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"16.485, 29.076, 33.858, 37.166, 46.738, 48.248, 50.586, 51.489, 54.853, 57.128, 57.682, 62.112, 84.998, 86.125","100.0, 45.748, 34.905, 26.443, 12.7, 12.151, 10.751, 10.11, 16.371, 9.056, 17.479, 5.336, 5.719, 5.566",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"22.098, 29.807, 39.668, 45.488, 51.127, 53.612, 55.336, 59.973, 61.913, 65.97, 66.587, 74.347, 74.347, 78.377, 80.104, 84.079, 84.352, 87.712","54.981, 100.0, 56.996, 32.456, 24.193, 8.943, 25.473, 11.974, 10.23, 13.398, 10.547, 10.672, 7.115, 5.569, 7.438, 5.576, 7.501, 9.943",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"38.536, 49.752, 64.639, 72.191, 82.595, 83.383, 85.733","100.0, 31.5, 35.041, 10.053, 7.064, 13.879, 6.529",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"11.503, 26.22, 30.274, 40.843, 47.456, 55.832, 58.853, 62.489, 67.875, 74.952, 81.228, 84.607","26.758, 42.061, 100.0, 51.084, 9.455, 17.523, 17.772, 8.041, 9.701, 7.308, 6.887, 5.89",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"18.672, 26.527, 29.725, 30.336, 37.868, 47.246, 49.268, 54.627, 56.109, 56.457, 63.108, 75.063, 76.008, 77.558, 79.114, 81.233, 88.5","22.924, 57.761, 26.626, 100.0, 33.087, 58.748, 27.964, 12.893, 14.412, 12.673, 13.903, 8.062, 9.41, 10.033, 6.2, 15.447, 5.18",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"28.856, 46.089, 60.301, 74.757, 79.732","100.0, 30.197, 26.625, 14.61, 6.239",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"40.777, 66.849","100.0, 33.931",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"35.287, 50.763, 63.333, 74.629, 85.335","100.0, 17.554, 35.684, 10.976, 15.709",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"9.72, 11.135, 15.972, 18.56, 19.512, 22.377, 24.709, 27.613, 29.227, 29.45, 34.232, 35.919","100.0, 37.522, 17.107, 24.337, 21.679, 7.845, 12.34, 9.363, 8.107, 7.951, 5.371, 5.208",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"32.977, 43.737, 58.091, 61.453, 61.84, 80.7, 83.975, 89.29","100.0, 23.039, 30.006, 22.508, 16.564, 7.815, 7.132, 8.427",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"39.691, 57.385, 72.032","100.0, 15.945, 30.944",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"13.742, 15.64, 22.701, 26.191, 31.581, 35.27, 39.246, 41.476, 42.733, 48.664, 49.56, 54.578","100.0, 37.441, 15.615, 21.875, 6.717, 9.937, 7.341, 6.247, 11.034, 7.422, 7.01, 5.162",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"38.503, 55.587, 69.651, 82.512","100.0, 34.112, 34.53, 10.971",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"26.865, 38.351, 55.368, 69.348, 82.133","14.809, 100.0, 34.396, 17.413, 11.023",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"18.146, 30.72, 36.768, 50.384, 55.856, 63.979, 74.76, 82.245, 87.66","14.187, 100.0, 89.313, 16.469, 38.041, 35.384, 16.143, 6.342, 20.828",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"40.356, 58.394, 73.375","100.0, 16.834, 34.033",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"25.235, 41.792, 49.462, 60.609, 66.758, 76.329, 76.393","100.0, 48.161, 31.473, 15.599, 6.261, 10.34, 7.737",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"21.043, 21.043, 31.244, 36.875, 42.84, 43.814, 49.087, 51.689, 60.885, 65.174, 65.174, 71.248, 78.476, 84.559, 88.388","48.388, 48.39, 8.415, 16.969, 28.145, 100.0, 60.353, 8.468, 6.997, 14.583, 14.584, 20.871, 18.764, 12.735, 9.982",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"33.544, 55.115, 70.497","79.833, 100.0, 19.444",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound

pxrd-lattice-prediction.csv

@@ -0,0 +1,61 @@
+Peak positions,Miller indices,Crystal system,Ground truth-a,Ground truth-b,Ground truth-c,Domain,Difficulty,Type,Task,Reference,Comment
+"7.021, 10.191, 10.394, 11.786, 12.836, 13.212, 14.539, 14.959, 16.23, 17.373, 18.031, 20.264, 20.874, 22.395, 23.191, 24.248, 26.049","(1, 1, 0), (1, 1, 1), (0, 2, 0), (1, 0, 2), (1, 1, 2), (2, 0, 0), (2, 1, 0), (2, 1, -2), (1, 1, 3), (1, 2, -3), (2, 1, -3), (1, 3, 2), (3, 1, 0), (1, 1, -5), (2, 2, -4), (0, 3, 4), (3, 3, 0)",monoclinic,13.3294,16.202,20.283,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.718, 10.666, 13.565, 15.368, 17.014, 17.985, 21.426, 25.382, 28.29","(1, 0, 0), (1, 1, 1), (0, 1, -1), (0, 1, 2), (1, -1, -1), (2, 1, 1), (2, 2, 2), (1, -2, 0), (1, 1, 4)",triclinic,9.8488,10.613,12.6336,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"14.512, 18.234, 28.938, 29.264, 29.652, 29.891","(1, 1, -1), (0, 2, 0), (0, 2, 3), (2, 0, 2), (0, 3, 1), (0, 1, 4)",monoclinic,8.4258,9.271,12.824,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"5.207, 6.954, 7.525, 9.155, 10.424, 11.452, 11.912, 12.869, 13.717, 14.062, 16.876, 18.37, 21.868","(2, 0, 0), (0, 0, 2), (1, 0, 2), (2, 1, 2), (4, 0, 0), (4, 1, 1), (3, 2, 2), (4, 1, 2), (4, 3, 1), (5, 2, 0), (5, 4, 0), (1, 1, 5), (1, 0, 6)",tetragonal,33.227,33.227,24.546,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"6.114, 9.464","(1, 1, 1), (1, 0, 2)",orthorhombic,20.0376,20.874,20.9807,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.147, 10.114, 14.041, 18.066, 25.338, 32.271, 40.686","(1, 0, 0), (1, 1, 0), (0, 2, 2), (1, 3, 1), (0, 5, 1), (0, 6, 2), (4, 2, 0)",tetragonal,9.105,17.492,17.492,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"3.689, 6.027, 8.527, 11.084, 12.805, 14.796, 15.989, 18.147","(1, 1, 0), (2, 2, 1), (3, 2, 2), (4, 2, 2), (4, 3, 1), (5, 2, 2), (5, 4, 4), (6, 4, 3)",cubic,29.3304,29.3304,29.3304,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"4.6, 8.254, 9.693, 10.734, 12.471, 13.831, 14.561, 16.036, 16.916, 19.827","(1, 0, -1), (2, -1, -1), (2, 1, -1), (1, 1, 1), (3, 0, -2), (3, 1, -2), (3, 1, -1), (3, 1, 0), (3, 2, -3), (4, 1, -4)",trigonal,22.5627,22.5627,22.5627,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.103, 10.641, 11.474, 13.57, 15.733, 18.423, 19.885, 20.359, 21.029, 22.093, 23.161, 24.322, 24.937, 26.588, 27.011, 31.057, 35.073, 35.113, 40.321","(1, 0, -1), (1, 1, 0), (1, 1, 1), (1, 1, 2), (1, 2, 1), (1, 2, 2), (2, 1, 1), (1, 1, -4), (1, 2, 3), (2, 2, -1), (0, 3, 3), (1, 1, -5), (2, 1, 3), (0, 4, 2), (1, 3, -4), (2, 4, -1), (2, 0, 6), (1, 1, 7), (1, 6, 2)",monoclinic,9.812,14.283,19.572,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"10.021, 13.701, 14.033, 16.614, 17.385, 17.623, 20.12, 20.239, 20.504, 20.961, 24.932, 30.38, 31.28, 31.568","(0, 2, 0), (0, 1, 3), (1, 1, 1), (1, 1, 2), (1, 1, -3), (0, 1, 4), (0, 3, 3), (1, 1, -4), (1, 3, 1), (1, 2, 3), (1, 3, 3), (1, 5, 2), (1, 3, -6), (0, 6, 2)",monoclinic,7.08,17.3265,20.7867,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.789, 15.164, 18.093, 19.65, 20.056, 34.099, 35.58","(0, 1, 1), (0, 2, 0), (1, 2, -1), (2, 1, 0), (0, 1, 3), (0, 4, 2), (1, 3, 4)",monoclinic,9.8058,11.3416,14.5534,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.338, 7.801, 9.971, 13.001","(0, 1, 0), (1, 0, 0), (1, -1, 0), (0, 1, -2)",triclinic,9.5412,12.842,14.455,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"10.163, 13.127, 17.478, 19.438, 19.804, 20.108, 20.407, 22.181, 24.579","(1, -1, 1), (1, 1, 2), (1, -3, 1), (1, 3, 2), (2, -2, 1), (1, -1, 4), (0, 4, 1), (2, -3, 0), (1, 3, 4)",monoclinic,10.5382,17.668,20.005,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.332, 9.584, 15.293, 16.26, 17.03, 21.385, 22.184, 24.098, 24.454","(1, 0, 0), (1, -1, 0), (0, 0, 2), (0, 2, 0), (1, -2, 0), (1, 0, -3), (0, 1, -3), (2, 1, -3), (1, -3, 0)",triclinic,10.523,11.184,12.7,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.07, 10.004, 14.215, 16.638, 19.451, 21.318, 21.351, 21.917, 24.202, 25.688, 26.193, 26.246, 28.102, 28.555, 30.327, 32.011, 33.228, 34.828, 36.647, 40.604, 46.808, 47.992","(1, 1, 1), (1, 2, 1), (0, 2, 1), (2, 2, 2), (1, 1, -2), (2, 3, 2), (2, 0, -1), (1, 2, -2), (3, 2, 0), (2, 4, 1), (3, 3, 3), (3, 0, 0), (1, 2, -3), (4, 2, 2), (4, 3, 3), (2, 5, 1), (1, 1, -4), (2, 5, 3), (4, 5, 3), (5, 3, 0), (3, 6, 5), (5, 6, 5)",tetragonal,12.4616,13.9703,13.9703,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.366, 12.73, 13.267, 14.304, 17.753, 18.906, 20.287, 21.492, 23.598, 25.141, 25.564, 28.062, 32.015","(1, 1, 0), (0, 0, 2), (4, 0, -2), (4, 0, 0), (3, 1, 1), (0, 2, 1), (5, 1, 0), (2, 2, 1), (4, 0, 2), (7, 1, -1), (2, 2, 2), (8, 0, -4), (0, 2, 4)",monoclinic,27.574,9.776,15.557,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"7.632, 10.969, 12.142, 16.672, 17.514, 18.475, 20.675, 22.04, 24.107, 26.145, 27.449, 29.377","(0, 1, 0), (0, 1, -1), (0, 1, 1), (1, 1, -1), (1, -2, 0), (0, 2, 0), (2, -1, 1), (1, -2, 2), (1, 0, -3), (0, 1, 3), (1, -2, 3), (2, -1, -3)",triclinic,9.285,10.3698,11.735,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"5.202, 8.584, 11.316, 12.362, 13.614, 15.403, 16.192, 16.918, 19.252, 20.672, 21.918, 25.919, 26.639","(0, 2, 1), (1, 1, -1), (1, 1, 1), (0, 0, 2), (0, 2, 2), (0, 6, 0), (2, 0, 0), (1, 5, 1), (2, 4, 0), (1, 5, 2), (1, 1, 3), (3, 3, 0), (2, 8, 0)",monoclinic,10.941,33.973,14.014,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.614, 17.276","(0, 2, 0), (0, 3, 1)",orthorhombic,6.5688,16.3828,13.1723,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"10.441, 17.267, 19.186, 20.97, 23.453, 24.727, 27.001, 31.682, 34.307, 39.34","(2, 1, 0), (0, 2, 0), (4, 0, 0), (4, 1, 0), (3, 2, 0), (5, 1, -1), (4, 2, -1), (7, 0, -1), (4, 3, -1), (3, 0, -3)",monoclinic,19.53,9.564,6.852,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"13.446, 19.06, 22.389, 27.083, 30.352, 33.329, 35.416, 38.675, 41.124, 43.458, 45.696, 49.936, 51.959, 57.725","(3, 3, 2), (4, 3, 2), (4, 4, 4), (5, 5, 4), (6, 5, 4), (7, 3, 2), (7, 6, 4), (7, 6, 2), (8, 6, 3), (8, 7, 3), (8, 8, 7), (7, 1, -3), (10, 8, 7), (11, 4, 2)",cubic,18.625,18.625,18.625,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.848, 14.8, 17.75","(2, 0, 0), (1, 0, 2), (2, 1, 1)",orthorhombic,17.5185,6.875,12.168,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"6.675, 9.231, 9.655, 12.711, 13.33, 13.416, 14.776, 15.584, 16.476, 18.522, 18.669, 19.38, 19.556, 20.117, 20.24, 20.814, 20.927, 23.72, 23.971, 24.222, 24.744, 27.02, 27.478, 27.697","(1, 0, 0), (1, -1, -1), (1, 1, 0), (1, 1, -1), (2, -1, 0), (1, -2, 1), (1, 2, 1), (2, -2, 0), (0, 1, -3), (2, -2, -2), (2, 1, -1), (1, -3, 0), (2, 2, 1), (1, 1, -3), (2, -1, -3), (1, 0, -4), (3, -1, -1), (1, -2, 4), (2, -2, 4), (0, 3, -2), (1, 3, -1), (2, 3, 0), (0, 3, -3), (0, 3, 6)",monoclinic,14.1972,14.1972,22.1185,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"6.797, 18.048","(3, 0, -3, 0), (4, -1, -3, 1)",trigonal,26.0087,26.0087,6.8131,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"13.34, 17.137, 22.833, 25.74, 28.689, 30.009, 31.948, 33.429, 34.673, 35.54, 36.977, 39.235, 40.177, 40.869, 41.922, 43.027, 43.754, 46.913, 49.257, 52.161, 56.283, 58.35, 59.112","(2, 0, 0), (2, 0, 1), (3, -1, 1), (4, -2, 0), (4, -1, 1), (4, 0, 0), (4, 0, 1), (1, 0, 3), (5, -1, 0), (2, -1, 3), (4, 0, 2), (6, -3, 0), (5, -2, 2), (6, -3, 1), (6, -2, 1), (6, -1, 0), (6, -1, 1), (2, -1, 4), (3, -1, 4), (7, -1, 1), (7, -1, 2), (6, 0, 3), (8, -4, 2)",hexagonal,13.4917,13.4917,8.0644,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.577, 10.944, 12.714, 13.028, 20.501, 22.358, 23.412, 27.168, 30.378, 40.177","(1, 0, 0), (0, 0, 2), (0, 2, 0), (0, 2, 1), (2, 1, 1), (0, 0, 4), (2, 2, 1), (1, 3, 3), (3, 0, 2), (4, 2, 0)",orthorhombic,9.4417,13.7005,15.6523,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"11.263, 19.396, 22.247, 27.69, 30.567, 31.948, 34.137, 35.902, 39.377, 40.534, 42.863","(1, 0, -1, 1), (2, -1, -1, 0), (2, 0, -2, 0), (1, 0, -1, 5), (2, 0, -2, 4), (2, -1, -1, 5), (3, 0, -3, 0), (3, -1, -2, 4), (4, -2, -2, 0), (4, -2, -2, 2), (4, -2, -2, 3)",trigonal,9.0718,9.0718,16.891,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"5.968, 12.179, 13.753, 17.291, 18.513, 19.234, 26.65, 27.488","(2, 0, 0), (1, 2, 1), (4, 0, 0), (4, 1, 1), (2, 0, 2), (4, 2, 1), (1, 1, 3), (6, 0, 2)",orthorhombic,24.814,18.458,10.2572,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"8.883, 13.471, 20.652, 20.906, 22.414, 23.773, 31.721, 43.801","(0, 2, 0), (2, 0, 0), (0, 2, 2), (0, 4, 1), (3, 1, 0), (1, 3, -2), (2, 4, 2), (2, 8, -1)",monoclinic,12.0576,17.8073,9.7855,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"9.409, 11.356, 12.629, 15.107, 17.386, 17.924, 18.943, 19.599, 21.155, 21.75, 22.65, 25.188, 27.389, 29.753, 34.043","(1, -1, 0), (1, 0, 2), (2, 1, 1), (2, 0, 2), (2, 1, 3), (2, -1, -1), (1, 1, -2), (3, 1, 1), (2, -2, 0), (1, -1, 3), (2, 2, 4), (3, 1, 4), (2, 0, -3), (4, -1, 2), (5, 2, 4)",monoclinic,13.6831,13.6831,16.1955,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
+"23.407, 34.194, 35.633, 49.759, 57.095, 57.658, 63.225, 64.392, 68.77, 74.011, 75.819","(1, -1, 0), (0, 0, 2), (2, 0, -1), (2, -1, 0), (1, 2, -3), (0, 2, -3), (1, 1, -4), (2, 2, -1), (2, 1, -4), (3, 0, 0), (1, 3, -1)",tetragonal,4.092385,4.092384,5.884054,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"16.175, 24.19, 32.683, 37.491, 43.586, 46.443, 47.735, 49.551, 53.45, 58.14, 58.714, 65.942, 70.949","(0, 0, 2), (1, 0, 2), (0, 0, 4), (1, 0, 4), (0, 2, 4), (2, 1, 3), (1, 1, 5), (2, 0, 4), (1, 0, 6), (3, 1, 1), (0, 4, 2), (3, 0, 4), (1, 4, 4)",orthorhombic,4.964773,6.346632,10.86249,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"33.675, 48.364, 60.226, 70.805, 80.737","(2, 2, 1), (2, 0, -1), (3, 3, 3), (2, 1, -2), (4, 1, 0)",cubic,5.322942,5.322942,5.322942,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"22.337, 36.879, 53.143, 66.439, 78.485","(1, 1, 0), (2, 2, 1), (3, 2, 2), (3, 3, 3), (4, 3, 2)",cubic,4.874603,4.874603,4.874603,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"41.365, 75.431","(1, 1, 1), (2, 2, 0)",cubic,3.086851,3.086851,3.086851,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"23.473, 36.262, 43.503, 60.003, 63.213, 69.172, 75.108, 76.979","(1, -1, 0), (2, 1, -1), (2, 0, 0), (3, 3, -3), (3, -1, -1), (2, -2, 1), (3, 0, 0), (4, 2, -2)",tetragonal,5.45446,5.45446,5.45446,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"31.162, 34.743, 38.977, 53.857, 54.0, 59.237, 62.149, 71.102, 75.963, 87.023","(0, 2, 0), (0, 2, -1), (2, 1, -1), (1, -1, -2), (0, 3, -1), (2, -1, -1), (4, 2, 2), (1, -1, -3), (4, 4, 3), (5, 4, 3)",tetragonal,5.957452,5.97435,5.974351,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"20.206, 33.292, 47.796, 59.493, 69.908, 79.664","(1, 1, 0), (2, 2, 1), (3, 2, 2), (3, 3, 3), (4, 3, 2), (4, 4, 3)",cubic,5.382426,5.382426,5.382426,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"11.171, 12.608, 18.5, 21.121, 22.451, 25.373, 28.634, 31.585, 33.242, 33.956, 39.835, 43.974, 44.68","(1, 0, -1), (1, -1, 0), (1, -1, -1), (2, 1, -2), (2, 0, -2), (2, -2, 0), (3, 1, -2), (3, 1, -3), (3, 2, -3), (3, 0, -3), (0, 0, 3), (2, -4, 2), (4, 0, 0)",orthorhombic,9.726086,9.726086,9.726086,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"33.903, 48.702, 60.662, 81.377","(1, 1, 1), (2, 1, 0), (2, 2, 0), (3, 1, 1)",cubic,3.739359,3.739359,3.739359,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"22.809, 39.191, 57.381, 63.796, 77.49, 84.886","(1, -1, 0, 0), (2, -1, -1, 0), (2, 0, -2, 1), (3, -1, -2, 0), (3, -3, 0, 0), (1, -1, 0, 2)",orthorhombic,4.337696,4.337696,2.395898,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"39.05, 56.413, 70.743","(1, 1, 1), (2, 1, 0), (2, 2, 0)",cubic,3.262115,3.262115,3.262115,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"42.372, 50.521, 71.378, 74.241, 83.925, 89.406","(2, 1, -1), (2, 0, 0), (3, 3, -3), (1, 1, 1), (2, -2, 1), (3, 0, 0)",tetragonal,4.642272,4.642272,4.642272,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"33.553, 39.558, 39.6, 39.629, 41.424, 59.991, 64.033, 64.075, 64.095, 64.117, 64.168, 70.518, 80.38, 84.024, 84.046, 84.104, 84.144, 85.232, 85.294, 85.368","(2, 1, 1), (2, 1, 0), (1, -1, -1), (2, 1, 2), (2, 2, 2), (0, 3, 1), (3, 2, 0), (0, 3, 0), (3, 3, 3), (1, -2, -2), (3, 1, 3), (4, 2, 2), (4, 3, 1), (0, 4, 1), (4, 0, 1), (3, 4, 4), (1, 1, -3), (2, 4, 0), (2, -2, -2), (4, 2, 4)",trigonal,5.340372,5.341815,5.327266,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"8.364, 9.655, 13.682, 16.047, 16.773, 19.379, 20.796, 21.155, 23.799, 24.984, 25.26, 27.793, 29.27, 31.096, 34.119, 35.881, 36.903","(1, 1, 0), (2, 1, 1), (2, 1, 0), (2, 0, 0), (2, 2, 0), (3, 1, 1), (3, 2, 1), (2, 1, -1), (3, 0, 0), (1, -2, -2), (0, 3, 0), (4, 1, 1), (4, 3, 1), (4, 2, 0), (3, 0, -2), (3, -1, -2), (4, 2, -1)",orthorhombic,13.47559,13.08439,13.08439,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"27.882, 54.946, 74.645","(1, 1, 0), (2, 2, 2), (2, 1, -1)",cubic,3.919054,3.919054,3.919054,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"35.657, 51.315, 64.052","(1, 1, 1), (2, 1, 0), (2, 2, 0)",cubic,3.56089,3.56089,3.56089,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"44.225, 64.329, 81.384","(1, 1, 2), (2, 0, -1), (3, 2, 3)",cubic,4.095985,4.095985,4.095984,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"22.022, 31.488, 44.915, 46.794, 50.957, 60.959, 65.956, 70.644, 74.392, 87.731","(0, 1, 0), (1, 1, 0), (1, 1, 2), (0, 1, 4), (0, 2, 3), (2, -1, 4), (2, 1, 2), (1, 2, 3), (0, 3, 2), (2, -4, 2)",hexagonal,4.61828,4.62032,8.072461,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"20.11, 31.841, 35.588, 51.212, 54.207, 61.578, 66.542, 84.122, 86.21, 88.898","(1, -1, 0), (2, 1, -1), (2, 2, -2), (3, 2, -2), (3, -1, -1), (3, 0, 0), (4, 2, -3), (4, 4, -4), (5, 0, -2), (4, -2, 0)",tetragonal,5.79205,5.79205,5.79205,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"9.585, 11.072, 18.055, 18.412, 19.238, 24.002, 24.274, 24.649, 27.094, 27.338, 28.799, 29.031, 31.456, 32.336, 32.957, 36.128, 36.578, 39.603, 41.651","(1, -1, 0), (1, -1, 1), (2, -1, -1), (2, 0, 0), (2, -2, 0), (3, 0, -2), (2, -2, 1), (2, -2, -1), (3, -1, -2), (3, -2, 0), (3, 2, -2), (3, 2, -3), (2, -2, -2), (4, -1, -1), (4, 1, -2), (4, 1, -1), (4, -1, -3), (3, -3, 2), (5, 1, -2)",orthorhombic,11.37889,11.37889,11.37889,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"27.412, 33.667, 35.849, 38.303, 44.442, 51.092, 53.041, 56.317, 56.711, 58.337, 61.532, 64.946, 66.029, 66.453, 69.001, 70.786, 71.521, 82.011, 87.099, 89.418","(1, 0, 0), (0, 2, -1), (1, -2, 0), (1, 0, -2), (1, 0, 2), (1, -3, 1), (2, -1, 0), (1, -3, 2), (2, -1, 1), (2, 0, -1), (0, 3, 1), (0, 3, -3), (2, -3, 1), (0, 1, -4), (0, 0, 4), (2, -3, 2), (1, 1, 3), (0, 4, 1), (0, 1, -5), (2, 2, -3)",monoclinic,3.400958,5.469181,5.564596,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"32.831, 42.659, 46.988, 54.516, 58.504, 65.118, 68.831, 78.288, 84.185","(2, 0, -2, 0), (1, 0, -1, 3), (3, -2, -1, 0), (2, 0, -2, 3), (3, -3, 0, 0), (3, 0, -3, 2), (4, -2, -2, 0), (4, -1, -3, 2), (3, -4, 1, 3)",trigonal,5.455969,5.45597,6.732961,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"40.697, 69.2, 83.496","(2, 0, 0), (3, 0, 0), (2, 2, 2)",cubic,3.839933,3.839933,3.839933,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"25.114, 34.068, 45.582, 51.549, 65.46, 79.984","(0, 0, 2), (2, -1, 0), (2, 0, 1), (0, 0, 4), (2, -1, 4), (3, -1, 4)",hexagonal,4.798143,4.798143,6.801127,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"31.988, 66.125, 73.19","(1, 0, 1), (1, 1, 1), (2, -2, 1)",hexagonal,3.230731,3.230731,2.91653,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"10.496, 11.762, 17.433, 19.733, 21.081, 23.65, 26.95, 27.916, 29.532, 30.986, 31.852, 33.513, 41.176, 44.708","(1, 0, -1), (1, -1, 0), (2, 0, -1), (1, 2, -1), (2, -1, -1), (2, -2, 0), (3, 1, -2), (2, -2, 1), (2, -1, -2), (2, 3, -2), (3, -1, -2), (3, 0, -3), (1, -3, -1), (3, 2, 0)",orthorhombic,10.15433,10.15433,10.15433,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"35.407, 50.942, 63.566, 74.917, 85.683","(2, 1, 0), (3, 2, 2), (3, 3, 1), (4, 2, 1), (4, 1, 0)",cubic,5.070285,5.070285,5.070285,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"14.219, 31.573, 49.622, 52.636, 65.928, 75.244, 80.93, 86.806","(1, 0, -1, 0), (1, 0, -1, 2), (2, -1, -1, 1), (2, 0, -2, 0), (1, 0, -1, 4), (0, 0, 0, 5), (3, -1, -2, 1), (2, 1, -3, 2)",trigonal,3.674306,3.674306,6.228832,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
+"36.207, 60.985, 73.027","(2, 0, 0), (3, 0, 0), (2, 2, 2)",cubic,4.297151,4.297151,4.297151,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound