Datasets:

MAIC-SIAT
/

Mat-20K-RL

mp_id stringlengths 5 10	question_type stringclasses 2 values	messages listlengths 1 1	solution stringlengths 822 148k
mp-1044712	structure_design	[ { "role": "user", "content": "How can I design a trigonal structure for Ca(AgO₂)₂ within the R3m space group, accommodating 14 distinct atomic sites? The material should exhibit ferrimagnetic ordering with a total magnetization of approximately 2.0 μB and metallic behavior. The target formation energy per ...	```cif # generated using pymatgen data_Ca(AgO2)2 _symmetry_space_group_name_H-M R3m _cell_length_a 6.64883433 _cell_length_b 6.64883433 _cell_length_c 16.12755432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 160 _chemical_formula_s...
mp-1390297	structure_design	[ { "role": "user", "content": "How can I design a monoclinic crystal structure for CaMnO₂ with the P2₁/m space group, consisting of CaO₆ and MnO₆ octahedra exhibiting corner- and edge-sharing, resulting in a ferromagnetic metallic material with a specified formation energy per atom of -2.614 eV/atom and an e...	```cif # generated using pymatgen data_CaMnO2 _symmetry_space_group_name_H-M P2_1/m _cell_length_a 8.05115500 _cell_length_b 3.32281600 _cell_length_c 8.09899895 _cell_angle_alpha 90.00000000 _cell_angle_beta 109.60700723 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 11 _chemical_formula_str...
mp-866829	structure_design	[ { "role": "user", "content": "Develop a CIF file for a material with formula Ca₂SnS₄, crystallizing in the orthorhombic C222₁ space group, that minimizes its energy above the convex hull, thereby ensuring thermodynamic stability. The structure must incorporate SnS₆ octahedra sharing corners. The design s...	```cif # generated using pymatgen data_Ca2SnS4 _symmetry_space_group_name_H-M C222_1 _cell_length_a 7.07646400 _cell_length_b 13.94367800 _cell_length_c 7.08181200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 20 _chemical_formula_st...
mp-1104001	structure_design	[ { "role": "user", "content": "I am interested in synthesizing a ternary chalcogenide material with a non-magnetic ground state. Specifically, I am looking for a hexagonal structure belonging to the P6₃/m space group containing barium, molybdenum, and selenium in a 1:3:3 atomic ratio within the formula unit...	```cif # generated using pymatgen data_Ba(MoSe)3 _symmetry_space_group_name_H-M P6_3/m _cell_length_a 9.09957825 _cell_length_b 9.09957825 _cell_length_c 4.53056000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 176 _chemical_formula...
mp-1245388	structure_design	[ { "role": "user", "content": "I'm looking to design a ternary nitride compound with the chemical formula Ca₇HfN₆. It should crystallize in an orthorhombic Ibam space group with 28 atoms in the unit cell. The target formation energy per atom should be around -1.177 eV/atom, but it doesn't need to be perfect...	```cif # generated using pymatgen data_Ca7HfN6 _symmetry_space_group_name_H-M Ibam _cell_length_a 6.38837900 _cell_length_b 11.76213400 _cell_length_c 13.04507800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 72 _chemical_formula_str...
mp-12451	structure_design	[ { "role": "user", "content": "Considering the importance of the octahedral tilt angles in influencing the electronic and magnetic properties, devise a crystal structure based on a LiLa₂OsO₆ composition within the monoclinic P2₁/c space group. The design must feature Li and Os atoms occupying octahedral sit...	```cif # generated using pymatgen data_LiLa2OsO6 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 5.55900668 _cell_length_b 5.69988159 _cell_length_c 9.61316329 _cell_angle_alpha 90.00000000 _cell_angle_beta 125.10916518 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formula_...
mp-1195844	structure_design	[ { "role": "user", "content": "How can I design a monoclinic crystal structure with the chemical formula Ba₃B₆O₁₁F₂, space group P2₁, containing 44 distinct atomic sites within the unit cell, exhibiting thermodynamic stability (formation energy per atom of -3.205 eV/atom and being on the convex hull), a dire...	```cif # generated using pymatgen data_Ba3B6O11F2 _symmetry_space_group_name_H-M P2_1 _cell_length_a 6.58800934 _cell_length_b 8.55248445 _cell_length_c 9.70208121 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.18782223 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 4 _chemical_formula_st...
mp-1042	structure_design	[ { "role": "user", "content": "I'm looking to generate a CIF file for a HfSi compound with a formation energy per atom of -0.855 eV/atom. The compound must be thermodynamically stable, crystallize in an orthorhombic crystal system (specifically Pnma), exhibit metallic behavior with no magnetic ordering, and...	```cif # generated using pymatgen data_HfSi _symmetry_space_group_name_H-M Pnma _cell_length_a 6.86239649 _cell_length_b 3.76822566 _cell_length_c 5.22344715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 62 _chemical_formula_structur...
mp-779050	structure_design	[ { "role": "user", "content": "How can I design a monoclinic crystal structure for Li₉V₁₄O₃₅ in the P2/c space group with 116 sites, exhibiting ferrimagnetic ordering (total magnetization of 18.0 μB) and a small indirect band gap (around 0.507 eV)? The material should have a formation energy per atom of appr...	```cif # generated using pymatgen data_Li9V14O35 _symmetry_space_group_name_H-M P2/c _cell_length_a 15.00741282 _cell_length_b 4.82687399 _cell_length_c 20.75236043 _cell_angle_alpha 90.00000000 _cell_angle_beta 108.12781519 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 13 _chemical_formula_...
mp-1216755	structure_design	[ { "role": "user", "content": "Design a ternary intermetallic compound composed of uranium, cobalt, and silicon with the chemical formula U₂CoSi₃. The desired crystal structure should belong to the orthorhombic crystal system with Pmm2 space group symmetry and contain six distinct atomic sites within the un...	```cif # generated using pymatgen data_U2CoSi3 _symmetry_space_group_name_H-M Pmm2 _cell_length_a 3.72555900 _cell_length_b 4.02462400 _cell_length_c 6.89314300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 25 _chemical_formula_struc...
mp-559070	structure_design	[ { "role": "user", "content": "I need a CIF file describing a Li₂Hg(PO₃)₄ crystal structure. It should crystallize in a monoclinic system (P2₁/c space group) with 76 sites. The target formation energy per atom is -2.456 eV, with an energy above the hull of 0.005 eV. The electronic structure should exhibit...	```cif # generated using pymatgen data_Li2Hg(PO3)4 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 9.58965100 _cell_length_b 10.28657400 _cell_length_c 9.71719717 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.61064664 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formul...
mp-7600	structure_design	[ { "role": "user", "content": "I need a CIF file describing the structure of a ternary intermetallic material composed of Th, Fe, and Si in a 1:2:2 ratio. The desired structure is tetragonal (I4/mmm) and should be thermodynamically stable (formation energy per atom: -0.68 eV/atom, energy above hull: 0.0 eV)...	```cif # generated using pymatgen data_Th(FeSi)2 _symmetry_space_group_name_H-M I4/mmm _cell_length_a 4.03378811 _cell_length_b 4.03378811 _cell_length_c 9.54209116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 139 _chemical_formula_...
mp-1210926	structure_design	[ { "role": "user", "content": "How can I design a monoclinic crystal structure with the chemical formula PrRe₃O₁₆, space group P2₁/c, containing 80 atomic sites within the unit cell? The material should exhibit ferromagnetic ordering and a non-metallic character with a band gap of 0.539 eV. The Fermi level ...	```cif # generated using pymatgen data_PrRe3O16 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 11.44428500 _cell_length_b 7.49623700 _cell_length_c 16.17909865 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.69001183 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formula_...
mp-4533	structure_design	[ { "role": "user", "content": "I need a CIF file describing a stable, non-metallic Na₂SiO₃ structure. The crystal system should be orthorhombic (Cmc2₁) with 12 atoms in the asymmetric unit, exhibiting a non-direct band gap of 3.866 eV. The structure should consist of interconnected NaO₅ and SiO₄ polyhedra,...	```cif # generated using pymatgen data_Na2SiO3 _symmetry_space_group_name_H-M Cmc2_1 _cell_length_a 10.49248987 _cell_length_b 6.05644892 _cell_length_c 4.78317068 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 36 _chemical_formula_st...
mp-1193521	structure_design	[ { "role": "user", "content": "How can I design a ternary intermetallic compound with the chemical formula V₃(Co₁₀B₃)₂ crystallizing in a face-centered cubic Bravais lattice with Fm̅3m space group (No. 225)? The desired structure should feature two distinct vanadium environments, one cuboctahedral and the ot...	```cif # generated using pymatgen data_V3(Co10B3)2 _symmetry_space_group_name_H-M Fm-3m _cell_length_a 10.41423200 _cell_length_b 10.41423200 _cell_length_c 10.41423200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 225 _chemical_form...
mp-448	structure_design	[ { "role": "user", "content": "I'm looking to generate a CIF file for a CoN compound exhibiting non-magnetic, metallic properties. The structure should be cubic with F-43m symmetry and have a non-direct band gap. Given a formation energy per atom of 0.103 eV/atom and an energy above hull of the same value, ...	```cif # generated using pymatgen data_CoN _symmetry_space_group_name_H-M F-43m _cell_length_a 4.22012673 _cell_length_b 4.22012673 _cell_length_c 4.22012673 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 216 _chemical_formula_structu...
mp-585376	structure_design	[ { "role": "user", "content": "I need a CIF file describing the structure of a metastable, ferromagnetic, metallic NiP₂O₇ compound. It should crystallize in a triclinic P̅1 space group with 4 formula units per unit cell. The structure should include two unique Ni⁴⁺ sites, both octahedrally coordinated by O²...	```cif # generated using pymatgen data_NiP2O7 _symmetry_space_group_name_H-M P-1 _cell_length_a 6.17346630 _cell_length_b 9.01585712 _cell_length_c 10.39894159 _cell_angle_alpha 65.61364815 _cell_angle_beta 80.97139054 _cell_angle_gamma 73.72485168 _symmetry_Int_Tables_number 2 _chemical_formula_structu...
mp-1032714	structure_design	[ { "role": "user", "content": "How can I construct a CIF file for Mg₆MnNbO₈ with 16 sites in the unit cell, exhibiting tetragonal symmetry (P4/mmm space group)? The material should be ferrimagnetic with a total magnetization around 3.445 μB and metallic. The structure should be based on interconnected MgO₆,...	```cif # generated using pymatgen data_Mg6MnNbO8 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 4.33490243 _cell_length_b 4.33490243 _cell_length_c 8.76677325 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 123 _chemical_formula_...
mp-560771	structure_design	[ { "role": "user", "content": "Design a monoclinic crystal structure with C2/m symmetry, containing La, Ti, Si, and O atoms, exhibiting a total magnetization of approximately 4 Bohr magnetons and a metallic character. The structure should incorporate two inequivalent La³⁺ sites with 8-fold coordination, fou...	```cif # generated using pymatgen data_La4Ti9(Si2O15)2 _symmetry_space_group_name_H-M C2/m _cell_length_a 13.70935000 _cell_length_b 5.78509200 _cell_length_c 14.34919203 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.47106181 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 12 _chemical_for...
mp-1183279	structure_design	[ { "role": "user", "content": "I'm exploring non-magnetic, metallic Al-Pb binary systems. Design a thermodynamically metastable AlPb₃ compound with a hexagonal crystal system and P6₃/mmc symmetry. It should have an indirect band gap and a Fermi energy level near 6.617 eV. The Al and Pb atoms should be arran...	```cif # generated using pymatgen data_AlPb3 _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 6.94153642 _cell_length_b 6.94153642 _cell_length_c 5.59190600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 194 _chemical_formula_s...
mp-1079172	structure_design	[ { "role": "user", "content": "I need a CIF file describing a metastable PbSe compound with a band gap of around 1.066 eV. The structure should be orthorhombic (Pnma space group) with a non-magnetic, non-metallic character. How can I achieve this with a formation energy per atom of approximately -0.62 eV an...	```cif # generated using pymatgen data_PbSe _symmetry_space_group_name_H-M Pnma _cell_length_a 13.21981800 _cell_length_b 4.45645100 _cell_length_c 4.41518400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 62 _chemical_formula_structu...
mp-601342	structure_design	[ { "role": "user", "content": "I'm exploring the design space for a material with the composition Na₄H₁₀Te(SeO₈)₂. How can I construct a crystal structure in the monoclinic crystal system with P2₁/c symmetry, containing 66 sites per unit cell, that exhibits metallic behavior and ferromagnetic ordering? The ...	```cif # generated using pymatgen data_Na4TeH10(SeO8)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 6.17880100 _cell_length_b 12.67262200 _cell_length_c 10.90674014 _cell_angle_alpha 90.00000000 _cell_angle_beta 112.46818580 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_...
mp-28891	structure_design	[ { "role": "user", "content": "How can I design a ternary oxide material composed of Lithium, Tantalum, and Oxygen with the chemical formula Li₇TaO₆, crystallizing in the trigonal crystal system with R3 space group symmetry, containing 14 unique atomic sites within the unit cell? The material should exhibit ...	```cif # generated using pymatgen data_Li7TaO6 _symmetry_space_group_name_H-M R3 _cell_length_a 5.60229752 _cell_length_b 5.60229752 _cell_length_c 14.74890887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 146 _chemical_formula_stru...
mp-559119	structure_design	[ { "role": "user", "content": "How can I design a triclinic crystal structure for IN₂O₄F₅ (space group P-1) with 24 sites in the unit cell, composed of IF₅ square pyramidal clusters, NO units, and NO₃ planar units, targeting a formation energy per atom of -1.283 eV/atom and a band gap of 1.469 eV? The mater...	```cif # generated using pymatgen data_IN2O4F5 _symmetry_space_group_name_H-M P-1 _cell_length_a 4.99416700 _cell_length_b 8.05037451 _cell_length_c 9.95786973 _cell_angle_alpha 110.37744234 _cell_angle_beta 97.75929109 _cell_angle_gamma 90.44747445 _symmetry_Int_Tables_number 2 _chemical_formula_struct...
mp-1245960	structure_design	[ { "role": "user", "content": "I'm exploring ternary nitrides and am interested in designing a Sr₃(NbN₂)₂ crystal within the orthorhombic crystal system and Pnna space group (number 52). It should feature distinct Nb-N and Sr-N coordination environments, yielding a total of 36 atomic sites. Given that the m...	```cif # generated using pymatgen data_Sr3(NbN2)2 _symmetry_space_group_name_H-M Pnna _cell_length_a 6.15832400 _cell_length_b 10.80419200 _cell_length_c 9.97470100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 52 _chemical_formula_s...
mp-1096747	structure_design	[ { "role": "user", "content": "How can I design a ternary intermetallic compound with the chemical formula ZnGeRh₂ crystallizing in an orthorhombic crystal system with Immm space group? The structure should feature one-dimensional ribbons and exhibit ferromagnetic ordering. The target formation energy per a...	```cif # generated using pymatgen data_ZnGeRh2 _symmetry_space_group_name_H-M Immm _cell_length_a 9.51888200 _cell_length_b 10.21424800 _cell_length_c 14.45010600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 71 _chemical_formula_str...
mp-1224221	structure_design	[ { "role": "user", "content": "How can I design a cubic crystal structure with the I23 space group for K₇Be₁₂(PO₄)₁₂? The material should have 79 distinct atomic sites within the unit cell, distributed across potassium, beryllium, phosphorus, and oxygen. The potassium atoms should occupy two distinct coordin...	```cif # generated using pymatgen data_K7Be12(PO4)12 _symmetry_space_group_name_H-M I23 _cell_length_a 13.51975800 _cell_length_b 13.51975800 _cell_length_c 13.51975800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 197 _chemical_form...
mp-1215674	structure_design	[ { "role": "user", "content": "I'm looking for a crystal structure containing Zn, Cu, Se, and O, with a composition of Zn₂Cu₂Se₄O₁₂. It should crystallize in a monoclinic system with P2₁/c symmetry. The structure should incorporate Cu²⁺ and Zn²⁺ cations in octahedral coordination environments and Se⁴⁺ in a ...	```cif # generated using pymatgen data_ZnCu(SeO3)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 5.28981900 _cell_length_b 5.98004100 _cell_length_c 9.16967095 _cell_angle_alpha 90.00000000 _cell_angle_beta 123.89658894 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formul...
mp-776484	structure_design	[ { "role": "user", "content": "I need a CIF file describing the crystal structure of Li₆Sn₃P₈O₂₉. The material should crystallize in a triclinic system with P1 symmetry and contain twelve unique lithium, six unique tin, sixteen unique phosphorus, and fifty-eight unique oxygen sites. The overall stoichiometry...	```cif # generated using pymatgen data_Li6Sn3P8O29 _symmetry_space_group_name_H-M P1 _cell_length_a 9.88732500 _cell_length_b 9.88784158 _cell_length_c 14.05507890 _cell_angle_alpha 89.40832200 _cell_angle_beta 89.56631551 _cell_angle_gamma 60.37391875 _symmetry_Int_Tables_number 1 _chemical_formula_str...
mp-1212511	structure_design	[ { "role": "user", "content": "How can I design a layered, trigonal structure with R3m space group symmetry for the compound Ge₃Sb₂Te₆? The structure should consist of interconnected GeTe₆ and SbTe₆ octahedra, exhibiting corner- and edge-sharing within and between the two types of octahedra. The target for...	```cif # generated using pymatgen data_Ge3(SbTe3)2 _symmetry_space_group_name_H-M R3m _cell_length_a 4.25953619 _cell_length_b 4.25953619 _cell_length_c 64.93070463 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 160 _chemical_formula...
mp-3464	property_prediction	[ { "role": "user", "content": "Analyze the provided CIF file and predict all relevant material properties. The output should be a JSON object encompassing crystallographic information, electronic structure characteristics (including band gap if applicable, Fermi level, and metallic/insulating nature), therm...	```json { "builder_meta": { "emmet_version": "0.72.20", "pymatgen_version": "2023.11.12", "run_id": null, "database_version": "2023.11.1", "build_date": "2023-11-22 19:47:58.912000", "license": "BY-C" }, "nsites": 4, "elements": [ "Fe", "Ru", "Si" ], "nelements": 3, "co...
mp-780259	structure_design	[ { "role": "user", "content": "I need a tetragonal structure with the P4_2/nmc space group for Li₅LaO₄. It should have 8 formula units per cell and consist of Li, La, and O. The target formation energy per atom is around -2.464 eV/atom, with an energy above the hull close to 0.05 eV/atom. I am looking for a...	```cif # generated using pymatgen data_Li5LaO4 _symmetry_space_group_name_H-M P4_2/nmc _cell_length_a 13.84296200 _cell_length_b 13.84296200 _cell_length_c 4.86188800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 137 _chemical_formul...
mp-9441	structure_design	[ { "role": "user", "content": "Considering the given Ho(CrGe)₆ composition, synthesize a CIF file representing a crystal structure with P6/mmm symmetry and 13 atomic sites. The structure must be metallic and non-magnetic, possessing an indirect band gap, and exhibiting thermodynamic instability (above the c...	```cif # generated using pymatgen data_Ho(CrGe)6 _symmetry_space_group_name_H-M P6/mmm _cell_length_a 5.06334656 _cell_length_b 5.06334656 _cell_length_c 8.25516665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 191 _chemical_formula...
mp-1021287	structure_design	[ { "role": "user", "content": "I need a CIF file describing a Li₂Mg₁₂Si₂ compound with an orthorhombic Amm2 structure. The material should exhibit metallic properties with a Fermi energy level close to 3.747 eV and an indirect band gap. The structure should accommodate 2 formula units (LiMg₆Si) per unit cel...	```cif # generated using pymatgen data_LiMg6Si _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.96144900 _cell_length_b 6.21231400 _cell_length_c 10.76033100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 38 _chemical_formula_stru...
mp-865375	structure_design	[ { "role": "user", "content": "How can I design a ternary intermetallic compound with the chemical formula Tm₂OsRh, crystallizing in a cubic crystal system with Fm-3m space group symmetry and four formula units per unit cell? The target structure should exhibit a body-centered cubic coordination environment ...	```cif # generated using pymatgen data_Tm2OsRh _symmetry_space_group_name_H-M Fm-3m _cell_length_a 6.69107352 _cell_length_b 6.69107352 _cell_length_c 6.69107352 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 225 _chemical_formula_str...
mp-1227554	structure_design	[ { "role": "user", "content": "I'm interested in generating a CIF file for a BaTi₄Bi₄O₁₅ compound. The structure should crystallize in a tetragonal I4/mmm space group with 2 formula units per unit cell. The compound should exhibit a non-metallic, non-magnetic behavior with a band gap of around 1.603 eV. The ...	```cif # generated using pymatgen data_BaTi4Bi4O15 _symmetry_space_group_name_H-M I4/mmm _cell_length_a 3.89890600 _cell_length_b 3.89890600 _cell_length_c 40.73184201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 139 _chemical_formu...
mp-505263	structure_design	[ { "role": "user", "content": "Design a monoclinic C2/m crystal structure with the chemical formula VInO₄, composed of VO₄ tetrahedra and InO₆ octahedra sharing corners and edges. The structure must exhibit two inequivalent V⁵⁺ sites and two inequivalent In³⁺ sites within a framework defined by corner-shari...	```cif # generated using pymatgen data_VInO4 _symmetry_space_group_name_H-M C2/m _cell_length_a 10.32845066 _cell_length_b 9.44520711 _cell_length_c 7.07767785 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.88706001 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 12 _chemical_formula_struc...
mp-31215	structure_design	[ { "role": "user", "content": "I need a CIF file for a stable ternary fluoride, AgPdF₆, crystallizing in a triclinic system with P-1 symmetry. The material should exhibit metallic conductivity and ferromagnetic ordering. The structure should be comprised of corner-sharing octahedra around both Ag and Pd ca...	```cif # generated using pymatgen data_AgPdF6 _symmetry_space_group_name_H-M P-1 _cell_length_a 4.95458925 _cell_length_b 5.00086773 _cell_length_c 10.04314395 _cell_angle_alpha 76.93628678 _cell_angle_beta 77.44017523 _cell_angle_gamma 61.01091543 _symmetry_Int_Tables_number 2 _chemical_formula_structu...
mp-1094638	structure_design	[ { "role": "user", "content": "Design a trigonal crystal structure for MgGa₅ within the R32 space group. The structure should feature cuboctahedral coordination environments for both Mg and Ga atoms, with two distinct Ga sites. The target formation energy per atom is -0.024 eV/atom with an energy above hul...	```cif # generated using pymatgen data_MgGa5 _symmetry_space_group_name_H-M R32 _cell_length_a 5.13615402 _cell_length_b 5.13615402 _cell_length_c 14.27848132 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 155 _chemical_formula_struc...
mp-1178516	structure_design	[ { "role": "user", "content": "How can I design a ternary compound with the chemical formula BaSr₂I₆ crystallizing in a monoclinic crystal system with the C2/c space group (space group number 15)? The material should be comprised of Ba²⁺, Sr²⁺, and I⁻ ions, with a total of 18 sites in the unit cell. The tar...	```cif # generated using pymatgen data_BaSr2I6 _symmetry_space_group_name_H-M C2/c _cell_length_a 18.41083955 _cell_length_b 8.37433194 _cell_length_c 12.01739947 _cell_angle_alpha 90.00000000 _cell_angle_beta 114.00885210 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 15 _chemical_formula_st...
mp-976823	structure_design	[ { "role": "user", "content": "Design a hexagonal P6₃/mmc crystal structure with a LaPm₃ stoichiometry, exhibiting a non-magnetic, metallic character and a lack of a direct band gap. The structure should consist of La atoms coordinated by twelve Pm atoms and Pm atoms coordinated by eight Pm atoms and four L...	```cif # generated using pymatgen data_LaPm3 _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 7.52263573 _cell_length_b 7.52263573 _cell_length_c 5.87265813 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 194 _chemical_formula_s...
mp-2716007	structure_design	[ { "role": "user", "content": "How can I design a triclinic crystal structure with the chemical formula Na₅Ga₂SiSn₂P₅O₂₄ (Na15 Ga6 Si3 Sn6 P15 O72), space group P1, containing 117 distinct atomic sites? The material should ideally have a direct band gap of approximately 3.036 eV, a Fermi energy level around...	```cif # generated using pymatgen data_Na5Ga2SiSn2P5O24 _symmetry_space_group_name_H-M P1 _cell_length_a 8.78845742 _cell_length_b 8.80322793 _cell_length_c 22.30580876 _cell_angle_alpha 89.70750474 _cell_angle_beta 89.86681611 _cell_angle_gamma 60.07026561 _symmetry_Int_Tables_number 1 _chemical_formul...
mp-510036	structure_design	[ { "role": "user", "content": "Design a monoclinic crystal structure with the chemical formula Fe2Cu(P2O7)2 and space group P2₁/c. The structure should contain FeO6 octahedra sharing corners with PO4 tetrahedra, and CuO4 square planar units. Ensure the structure is thermodynamically stable (formation energy...	```cif # generated using pymatgen data_Fe2Cu(P2O7)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 6.70243200 _cell_length_b 5.25675700 _cell_length_c 17.00197646 _cell_angle_alpha 90.00000000 _cell_angle_beta 111.03321136 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_form...
mp-771960	structure_design	[ { "role": "user", "content": "I'm interested in generating a CIF file for a Li₂Ni₃TeO₈ compound with specific electronic and magnetic properties. The crystal system should be hexagonal (P6₃mc space group), containing Li, Ni, Te, and O in a 2:3:1:8 ratio. The material should be ferrimagnetic with a total mag...	```cif # generated using pymatgen data_Li2Ni3TeO8 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 5.87815873 _cell_length_b 5.87815873 _cell_length_c 9.59835100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formul...
mp-1087531	structure_design	[ { "role": "user", "content": "I need a CIF file describing a CsBO₆ structure exhibiting ferrimagnetic metallic properties and an indirect band gap. The Fermi level should be approximately -0.913 eV. The crystal structure should be tetragonal (I̅42m space group) with 8 sites per unit cell. Consider the ther...	```cif # generated using pymatgen data_CsBO6 _symmetry_space_group_name_H-M I-42m _cell_length_a 5.54962600 _cell_length_b 5.54962600 _cell_length_c 8.06087400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 121 _chemical_formula_struc...
mp-2716392	structure_design	[ { "role": "user", "content": "I'm interested in generating a CIF file for a Na₂Sc₄Zr₄Si₃(S₃O₁₆)₃ compound. It should crystallize in a triclinic system with P1 symmetry. The structure needs to incorporate six distinct sodium, twelve distinct scandium, twelve distinct zirconium, nine distinct silicon, and twe...	```cif # generated using pymatgen data_Na2Zr4Sc4Si3(S3O16)3 _symmetry_space_group_name_H-M P1 _cell_length_a 8.97847267 _cell_length_b 15.56594861 _cell_length_c 23.31947111 _cell_angle_alpha 89.89118159 _cell_angle_beta 89.92552837 _cell_angle_gamma 89.94203277 _symmetry_Int_Tables_number 1 _chemical_f...
mp-1223097	structure_design	[ { "role": "user", "content": "How can I design an orthorhombic Li₂HN crystal structure within the Ima2 space group, containing 32 sites, exhibiting a direct band gap of approximately 2.709 eV, a Fermi energy level around 3.321 eV, and a formation energy per atom of approximately -0.574 eV? It should be non...	```cif # generated using pymatgen data_Li2HN _symmetry_space_group_name_H-M Ima2 _cell_length_a 7.12006600 _cell_length_b 10.17907200 _cell_length_c 7.10541600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 46 _chemical_formula_struct...
mp-1210666	structure_design	[ { "role": "user", "content": "How can I design a monoclinic crystal structure with the chemical formula Na₃SmV₂O₈ in space group Cc, containing 84 atomic sites within the unit cell? The material should be non-magnetic, exhibit a small indirect band gap (around 3.692 eV), a Fermi energy level of approximatel...	```cif # generated using pymatgen data_Na3SmV2O8 _symmetry_space_group_name_H-M Cc _cell_length_a 29.40283201 _cell_length_b 5.63772800 _cell_length_c 14.35106633 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.34692997 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 9 _chemical_formula_stru...
mp-1205858	structure_design	[ { "role": "user", "content": "I need a CIF file describing a ternary intermetallic compound composed of Hafnium and Nickel with the formula Hf₂Ni₇. The structure should crystallize in a monoclinic crystal system with the space group C2/m. The material needs to be metallic and non-magnetic. Consider the coo...	```cif # generated using pymatgen data_Hf2Ni7 _symmetry_space_group_name_H-M C2/m _cell_length_a 4.61005817 _cell_length_b 8.10387704 _cell_length_c 6.19979236 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.09034610 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 12 _chemical_formula_struc...
mp-978527	property_prediction	[ { "role": "user", "content": "I'm investigating a ternary compound and need to understand its key characteristics. From the given CIF, could you determine its chemical formula, crystal system, space group, lattice constants, composition, density, formation energy per atom, energy above hull, whether it's m...	```json { "builder_meta": { "emmet_version": "0.72.20", "pymatgen_version": "2023.11.12", "run_id": null, "database_version": "2023.11.1", "build_date": "2023-11-22 19:38:22.236000", "license": "BY-C" }, "nsites": 4, "elements": [ "Dy", "Sm", "Tl" ], "nelements": 3, "co...
mp-753586	structure_design	[ { "role": "user", "content": "How can I design a trigonal crystal structure of Ca₅Mn₈O₁₃ with the R3m space group, consisting of 26 sites, exhibiting ferromagnetic ordering and a direct band gap of 0.603 eV? The material should have a formation energy per atom of -2.45 eV and be slightly above the convex h...	```cif # generated using pymatgen data_Ca5Mn8O13 _symmetry_space_group_name_H-M R3m _cell_length_a 3.29077540 _cell_length_b 3.29077540 _cell_length_c 103.49912149 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 160 _chemical_formula_...
mp-1218176	structure_design	[ { "role": "user", "content": "How can I design a quaternary oxide material, specifically SrLaFeO₄, with an orthorhombic crystal structure (Cmcm space group) containing 14 distinct atomic sites within the unit cell? The material should exhibit ferromagnetic ordering and a small, indirect band gap (around 0....	```cif # generated using pymatgen data_SrLaFeO4 _symmetry_space_group_name_H-M Cmcm _cell_length_a 5.56329200 _cell_length_b 12.66331000 _cell_length_c 5.57126000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 63 _chemical_formula_str...
mp-23958	structure_design	[ { "role": "user", "content": "How can I design a monoclinic crystal structure with the chemical formula YH₁₂(ClO₂ )₃ and space group P2/c, containing 44 sites within the unit cell? The material should be thermodynamically stable (formation energy per atom of -1.555 eV/atom and energy above hull of 0.0 eV), ...	```cif # generated using pymatgen data_YH12(ClO2)3 _symmetry_space_group_name_H-M P2/c _cell_length_a 7.78377398 _cell_length_b 6.46902367 _cell_length_c 11.90179421 _cell_angle_alpha 90.00000000 _cell_angle_beta 127.01213367 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 13 _chemical_formula...
mp-755612	structure_design	[ { "role": "user", "content": "How can I design an orthorhombic perovskite structure for DyGaO₃ with the Pnma space group, ensuring thermodynamic stability (formation energy per atom around -3.02 eV/atom and an energy above hull close to 0.048 eV/atom) and a direct band gap of approximately 3.635 eV? The mat...	```cif # generated using pymatgen data_DyGaO3 _symmetry_space_group_name_H-M Pnma _cell_length_a 5.59716500 _cell_length_b 7.63874000 _cell_length_c 5.30715300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 62 _chemical_formula_struct...

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Mat-20K-RL

Mat-20K-RL contains 20,000 materials-science queries with reference solutions for reinforcement-learning and verifier development. It includes 10,000 crystal-structure-design queries and 10,000 materials-property-prediction queries sampled from the Mat-252K-SFT training set.

Each record contains:

mp_id: Materials Project identifier.
question_type: structure_design or property_prediction.
messages: the sampled user query in chat format.
solution: the reference CIF or property JSON associated with mp_id.

The dataset license and archival DOI will be added before public release.

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