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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...
mp-861954
structure_design
[ { "role": "user", "content": "I'm looking for a stable, non-magnetic, metallic material composed of Lithium, Tantalum, and Ruthenium in a 1:1:2 ratio. It should possess cubic symmetry (Fm-3m space group) and a Fermi energy level of approximately 5.564 eV. The calculated formation energy per atom should be ...
```cif # generated using pymatgen data_LiTaRu2 _symmetry_space_group_name_H-M Fm-3m _cell_length_a 6.08391696 _cell_length_b 6.08391696 _cell_length_c 6.08391696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 225 _chemical_formula_str...
mp-2713755
structure_design
[ { "role": "user", "content": "How can we design a trigonal crystal structure within the P3 space group for NaCaNb₃(PO₄)₆, ensuring thermodynamic stability (formation energy per atom around -2.89 eV/atom and energy above hull close to 0.011 eV/atom) with a direct band gap of approximately 1.279 eV? The Fermi...
```cif # generated using pymatgen data_NaCaNb3(PO4)6 _symmetry_space_group_name_H-M P3 _cell_length_a 8.89600170 _cell_length_b 8.89600170 _cell_length_c 23.13705199 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 143 _chemical_formul...
mp-2229065
structure_design
[ { "role": "user", "content": "How can I design a monoclinic crystal structure with the chemical formula MgMn₄In₂O₁₀ in the C2/m space group, containing 17 distinct atomic sites within the unit cell? The material should exhibit ferrimagnetic ordering with a total magnetization around 16 μB and metallic beha...
```cif # generated using pymatgen data_MgMn4In2O10 _symmetry_space_group_name_H-M C2/m _cell_length_a 10.33514437 _cell_length_b 4.00322800 _cell_length_c 10.42141327 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.84143100 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 12 _chemical_formula...
mp-18429
structure_design
[ { "role": "user", "content": "I'm looking to generate a CIF file for a stable, non-metallic, and non-magnetic KAg(NO₃)₂ crystal. It should crystallize in a monoclinic system with P2₁/c symmetry and contain 40 atoms in the unit cell. The material should have an indirect band gap around 2.4 eV, and a Fermi ...
```cif # generated using pymatgen data_KAg(NO3)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 8.44685600 _cell_length_b 5.03485400 _cell_length_c 14.45032536 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.72399379 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formula_...
mp-849787
structure_design
[ { "role": "user", "content": "I'm interested in designing a K₂MnP₄(HO₂)₈ crystal with specific electronic and magnetic properties. The target is a non-metallic, ferromagnetic material crystallizing in the orthorhombic system (Pnma space group). It should have a direct band gap close to 5.44 eV, a Fermi le...
```cif # generated using pymatgen data_K2MnP4(HO2)8 _symmetry_space_group_name_H-M Pnma _cell_length_a 9.88116100 _cell_length_b 11.31825700 _cell_length_c 13.48064100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 62 _chemical_formul...
mp-549580
structure_design
[ { "role": "user", "content": "How can we engineer a CIF file for a material with the chemical formula Sr₂Cu₃(O₂I)₂ that crystallizes in the tetragonal system, belonging to the I4/mmm space group? The design requirements include maintaining a non-direct band gap, metallic behavior, and an absence of long-ra...
```cif # generated using pymatgen data_Sr2Cu3(IO2)2 _symmetry_space_group_name_H-M I4/mmm _cell_length_a 5.68403600 _cell_length_b 5.68403600 _cell_length_c 17.48261401 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 139 _chemical_form...
mp-1185378
property_prediction
[ { "role": "user", "content": "Based on the provided CIF, I'd like a comprehensive materials analysis. This should include the chemical formula, crystal system and space group, density, volume, formation energy per atom, energy above hull (for stability assessment), electronic properties (Fermi energy, band...
```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 19:49:50.113000", "license": "BY-C" }, "nsites": 4, "elements": [ "Gd", "Li", "Tl" ], "nelements": 3, "co...
mp-1205661
structure_design
[ { "role": "user", "content": "How can I design a ternary cerium-magnesium-nickel hydride with the chemical formula CeMg(NiH)₄? The desired crystal structure should possess cubic symmetry (specifically, the F-43m space group) and contain 10 sites per unit cell. It should exhibit ferromagnetic ordering and ...
```cif # generated using pymatgen data_CeMg(NiH)4 _symmetry_space_group_name_H-M F-43m _cell_length_a 7.47162400 _cell_length_b 7.47162400 _cell_length_c 7.47162400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 216 _chemical_formula_...
mp-1173911
structure_design
[ { "role": "user", "content": "I'm interested in synthesizing a Li₂MnCoO₄ compound with specific electronic and magnetic properties. The target material should crystallize in a triclinic P̅1 space group, possess an indirect band gap, and exhibit ferromagnetic ordering with a total magnetization around 16 μB...
```cif # generated using pymatgen data_Li2MnCoO4 _symmetry_space_group_name_H-M P-1 _cell_length_a 5.03577024 _cell_length_b 5.08519569 _cell_length_c 6.09897975 _cell_angle_alpha 101.86386522 _cell_angle_beta 95.07006567 _cell_angle_gamma 100.83452744 _symmetry_Int_Tables_number 2 _chemical_formula_str...
mp-2240859
structure_design
[ { "role": "user", "content": "How can I design a trigonal crystal structure with the R-3m space group for MgCr₄(CuS₄)₂? The target material should be a ferri/ferromagnetic semiconductor with a band gap around 0.196 eV and a Fermi energy level near 5.426 eV. The material should contain Mg²⁺ in octahedral c...
```cif # generated using pymatgen data_MgCr4(CuS4)2 _symmetry_space_group_name_H-M R-3m _cell_length_a 7.00863387 _cell_length_b 7.00863387 _cell_length_c 17.91254321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 166 _chemical_formu...
mp-505436
structure_design
[ { "role": "user", "content": "I need a CIF file describing the structure of a thermodynamically stable CuP₄O₁₁ compound (formation energy per atom approximately -2.327 eV/atom, lying on the convex hull). The material should crystallize in a triclinic P-1 space group with 64 sites and exhibit ferromagnetic b...
```cif # generated using pymatgen data_CuP4O11 _symmetry_space_group_name_H-M P-1 _cell_length_a 9.39099300 _cell_length_b 9.44980947 _cell_length_c 10.73783174 _cell_angle_alpha 69.35840506 _cell_angle_beta 70.33592383 _cell_angle_gamma 89.44616951 _symmetry_Int_Tables_number 2 _chemical_formula_struct...
mp-1033868
structure_design
[ { "role": "user", "content": "How can I design a tetragonal structure with the P4/mmm space group for Mg₁₄CrBO₁₆, ensuring the material exhibits ferrimagnetic ordering with a total magnetization around 3.67 μB and metallic behavior? The target formation energy per atom is -2.723 eV/atom, although a slightl...
```cif # generated using pymatgen data_Mg14CrBO16 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.52650986 _cell_length_b 8.52650986 _cell_length_c 4.25433187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 123 _chemical_formula...
mp-17161
structure_design
[ { "role": "user", "content": "How can I design a ternary compound composed of potassium, cadmium, and oxygen, crystallizing in a hexagonal crystal system with P6_3mc space group (number 186)? The target material should be thermodynamically stable (formation energy per atom around -1.335 eV/atom and be on th...
```cif # generated using pymatgen data_K6CdO4 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 8.66748648 _cell_length_b 8.66748648 _cell_length_c 6.63122184 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_st...
mp-1192330
structure_design
[ { "role": "user", "content": "I'm interested in a zero-dimensional CoN₆(ClO)₂ compound with a monoclinic crystal system (C2/c space group) composed of Co, N, Cl, and O. The cobalt should be coordinated to nitrogen and chlorine, and nitrogen should be present both as N₂ units and within NO₂ groups. Given a ...
```cif # generated using pymatgen data_CoN6(ClO)2 _symmetry_space_group_name_H-M C2/c _cell_length_a 10.65484199 _cell_length_b 11.14350799 _cell_length_c 10.24299637 _cell_angle_alpha 90.00000000 _cell_angle_beta 118.01416321 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 15 _chemical_formul...
mp-1079788
structure_design
[ { "role": "user", "content": "Design a crystal structure for a ternary compound composed of strontium, sulfur, and oxygen in a 4:1:3 ratio (Sr₄SO₃). The crystal should belong to the cubic crystal system with Pm-3m space group symmetry and consist of 8 atoms in the unit cell. It must be non-metallic and exh...
```cif # generated using pymatgen data_Sr4SO3 _symmetry_space_group_name_H-M Pm-3m _cell_length_a 5.48553100 _cell_length_b 5.48553100 _cell_length_c 5.48553100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 221 _chemical_formula_stru...
mp-1078933
structure_design
[ { "role": "user", "content": "How can I design a ternary hydride crystal structure composed of Na, Ca, and H, specifically NaCaH₃, within a trigonal crystal system and the R3c space group? The structure should feature NaH₆ polyhedra and CaH₆ octahedra exhibiting corner-, edge-, and face-sharing connectivit...
```cif # generated using pymatgen data_NaCaH3 _symmetry_space_group_name_H-M R3c _cell_length_a 5.86932574 _cell_length_b 5.86932574 _cell_length_c 15.25905918 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 161 _chemical_formula_stru...
mp-1220828
structure_design
[ { "role": "user", "content": "I'm looking to generate a CIF file for an orthorhombic Nb₄Pb₃(O₆F)₂ structure with Amm2 symmetry. The material should have a composition of Nb, Pb, O and F with 8 formula units per unit cell. It needs to be thermodynamically stable (formation energy per atom of approximately ...
```cif # generated using pymatgen data_Nb4Pb3(O6F)2 _symmetry_space_group_name_H-M Amm2 _cell_length_a 7.58424300 _cell_length_b 18.25412201 _cell_length_c 18.28546201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 38 _chemical_formul...
mp-1204510
structure_design
[ { "role": "user", "content": "Given the chemical composition ZnH₇C₃NO₆ and a desired hexagonal P6₃ space group, develop a crystal structure where Zn atoms exhibit octahedral coordination with oxygen, and three carbonate-like groups (C in trigonal planar coordination to H and two O atoms) are incorporated in...
```cif # generated using pymatgen data_ZnH7C3NO6 _symmetry_space_group_name_H-M P6_3 _cell_length_a 12.81431447 _cell_length_b 12.81431447 _cell_length_c 8.28117500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 173 _chemical_formula...
mp-583071
structure_design
[ { "role": "user", "content": "How can I design a ternary hydride crystal structure composed of Calcium, Aluminum, and Hydrogen with the chemical formula CaAlH₅, crystallizing in an orthorhombic system with P2_12_12_1 space group symmetry? The structure should contain 28 distinct atomic sites within the unit...
```cif # generated using pymatgen data_CaAlH5 _symmetry_space_group_name_H-M P2_12_12_1 _cell_length_a 4.41746300 _cell_length_b 4.94108500 _cell_length_c 12.16854100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 19 _chemical_formula...
mp-1176939
structure_design
[ { "role": "user", "content": "I'm interested in synthesizing a Li₆V₃Fe(PO₄)₆ material with specific electronic and magnetic properties. I require a triclinic structure (P1 space group) that is thermodynamically stable. The material should have a non-metallic character with an indirect band gap of roughly 1....
```cif # generated using pymatgen data_Li6V3Fe(PO4)6 _symmetry_space_group_name_H-M P1 _cell_length_a 8.63366379 _cell_length_b 8.63495520 _cell_length_c 8.65037426 _cell_angle_alpha 61.62833421 _cell_angle_beta 61.32144840 _cell_angle_gamma 61.40279310 _symmetry_Int_Tables_number 1 _chemical_formula_st...
mp-1065846
structure_design
[ { "role": "user", "content": "I'm looking to generate a CIF file for a 2D ZrBr structure within the monoclinic crystal system and C2/m space group. The chemical formula should be ZrBr, with a non-magnetic and semiconducting ground state. The desired band gap is approximately 0.007 eV (indirect). The struc...
```cif # generated using pymatgen data_ZrBr _symmetry_space_group_name_H-M C2/m _cell_length_a 6.10922497 _cell_length_b 3.54332024 _cell_length_c 10.03676896 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.62290479 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 12 _chemical_formula_struct...
mp-3939
structure_design
[ { "role": "user", "content": "Design a ternary compound (Sm-Ni-Si) with a formation energy per atom of approximately -0.846 eV/atom and lying on the convex hull, indicating thermodynamic stability. The compound should crystallize in the tetragonal I4/mmm space group with five atoms in the formula unit (Z=2)...
```cif # generated using pymatgen data_Sm(SiNi)2 _symmetry_space_group_name_H-M I4/mmm _cell_length_a 3.99682261 _cell_length_b 3.99682261 _cell_length_c 9.54470882 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 139 _chemical_formula_...
mp-1093696
structure_design
[ { "role": "user", "content": "I'm interested in generating a CIF file for a Ca₂MgAl structure with specific electronic and thermodynamic properties. I need it to have a Fermi energy level near -2.185 eV and an indirect band gap. The structure should be orthorhombic (Immm space group) with 4 unique atomic s...
```cif # generated using pymatgen data_Ca2MgAl _symmetry_space_group_name_H-M Immm _cell_length_a 12.79305845 _cell_length_b 12.89172495 _cell_length_c 18.18375225 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 71 _chemical_formula_st...
mp-1019358
structure_design
[ { "role": "user", "content": "I'm exploring ternary Th-As-S compounds and am interested in a non-magnetic, metallic material with ThAsS stoichiometry. The structure should be tetragonal, belonging to the P4/nmm space group, containing 6 sites within the unit cell, and exhibit specific coordination environm...
```cif # generated using pymatgen data_ThAsS _symmetry_space_group_name_H-M P4/nmm _cell_length_a 4.02688767 _cell_length_b 4.02688767 _cell_length_c 8.34641818 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 129 _chemical_formula_stru...
mp-1182764
structure_design
[ { "role": "user", "content": "How can I design a monoclinic crystal structure with the chemical formula Ca(BO₅)₂ in the P2/c space group exhibiting ferromagnetic ordering? The material should be composed of Ca, B, and O, with 26 sites in the unit cell. I need a structure with a direct band gap around 0.13 ...
```cif # generated using pymatgen data_Ca(BO5)2 _symmetry_space_group_name_H-M P2/c _cell_length_a 12.39382726 _cell_length_b 7.02383700 _cell_length_c 10.61923532 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.55099897 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 13 _chemical_formula_s...
mp-29704
structure_design
[ { "role": "user", "content": "How can I construct a Cs(SO₂)₂ crystal with 56 atomic sites in a monoclinic P2₁/c space group arrangement, featuring two distinct Cs sites with 10-fold coordination, four inequivalent S sites, and eight unique O sites? The structure should exhibit complex S-O bonding including...
```cif # generated using pymatgen data_Cs(SO2)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 9.85507865 _cell_length_b 16.00406500 _cell_length_c 7.84812700 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.40710676 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formula_s...
mp-774412
structure_design
[ { "role": "user", "content": "How can I design an orthorhombic crystal structure with the chemical formula LiCr(PO₃)₃, space group P2_12_12_1, containing 56 sites within the unit cell? The material should exhibit ferromagnetic ordering with a total magnetization of approximately 16 μB and a non-zero band ga...
```cif # generated using pymatgen data_LiCr(PO3)3 _symmetry_space_group_name_H-M P2_12_12_1 _cell_length_a 7.90931500 _cell_length_b 8.80286500 _cell_length_c 12.76470300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 19 _chemical_for...
mp-1213458
structure_design
[ { "role": "user", "content": "How can I design an orthorhombic crystal structure with the chemical formula FeH₄Cl₅O, space group Pnma, containing 4 formula units per unit cell, and 44 distinct atomic sites? The material should exhibit ferrimagnetism with a total magnetization of approximately 28 μB and a n...
```cif # generated using pymatgen data_FeH4Cl5O _symmetry_space_group_name_H-M Pnma _cell_length_a 18.13603900 _cell_length_b 8.69084800 _cell_length_c 6.99450200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 62 _chemical_formula_str...
mp-1097121
structure_design
[ { "role": "user", "content": "How would one design a CrSiOs₂ crystal with specific focus on its magnetic properties and electronic structure? Given a desired formation energy per atom of approximately 3.711 eV/atom and an energy above the hull of 3.907 eV/atom, which indicates thermodynamic instability, cou...
```cif # generated using pymatgen data_CrSiOs2 _symmetry_space_group_name_H-M Immm _cell_length_a 8.94775400 _cell_length_b 10.23536600 _cell_length_c 14.26175800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 71 _chemical_formula_str...
mp-1189240
structure_design
[ { "role": "user", "content": "How can I design an orthorhombic Imma structured MgAlO₂F₅ crystal with 18 sites, exhibiting ferrimagnetic ordering (FM) with a total magnetization of 8.0 μB? The material should have a band gap of 0.396 eV (indirect) and a formation energy per atom of -2.459 eV. The energy ab...
```cif # generated using pymatgen data_MgAlO2F5 _symmetry_space_group_name_H-M Imma _cell_length_a 7.04439200 _cell_length_b 10.28481201 _cell_length_c 7.08561000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 74 _chemical_formula_str...
mp-29658
structure_design
[ { "role": "user", "content": "I'm looking to generate a CIF file for a stable, non-magnetic, ternary hydride composed of Zirconium, Nickel, and Hydrogen. The stoichiometry should be ZrNiH₃ and crystallize in the orthorhombic Cmcm space group. The target material should have a metallic character with an ind...
```cif # generated using pymatgen data_ZrNiH3 _symmetry_space_group_name_H-M Cmcm _cell_length_a 3.50849118 _cell_length_b 10.46847940 _cell_length_c 4.29288545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 63 _chemical_formula_struc...
mp-769003
structure_design
[ { "role": "user", "content": "How can I design an orthorhombic crystal structure with the chemical formula BaY₃Cl₁₁ in space group Pmma, containing 30 sites within the unit cell, exhibiting a non-metallic character, absence of magnetism, an indirect band gap of approximately 3.423 eV, a Fermi level around -...
```cif # generated using pymatgen data_BaY3Cl11 _symmetry_space_group_name_H-M Pmma _cell_length_a 10.30999800 _cell_length_b 5.33905100 _cell_length_c 19.27919000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 51 _chemical_formula_st...
mp-978695
structure_design
[ { "role": "user", "content": "Investigate the design space for a SmFeP compound with the P4/nmm space group, focusing on the relationship between thermodynamic stability and electronic properties. We require a material that is near the convex hull, demonstrating thermodynamic metastability, and exhibiting ...
```cif # generated using pymatgen data_SmFeP _symmetry_space_group_name_H-M P4/nmm _cell_length_a 3.82391600 _cell_length_b 3.82391600 _cell_length_c 7.42739600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 129 _chemical_formula_stru...
mp-1093558
structure_design
[ { "role": "user", "content": "I need to model a ZrMnRh₂ structure with four atoms in the unit cell. The crystal system should be orthorhombic with Immm symmetry. The target material is a metallic ferromagnet with a direct band gap. Its formation energy per atom should be around 2.299 eV/atom and it should ...
```cif # generated using pymatgen data_ZrMnRh2 _symmetry_space_group_name_H-M Immm _cell_length_a 9.54684800 _cell_length_b 11.04296800 _cell_length_c 15.61422801 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 71 _chemical_formula_str...
mp-1186410
structure_design
[ { "role": "user", "content": "Design a crystal structure for the intermetallic compound NpPt₃, focusing on hexagonal symmetry (P6₃/mmc space group). The structure should incorporate 2 formula units per unit cell and exhibit antiferromagnetism, metallic conductivity, and a non-zero, potentially indirect, ba...
```cif # generated using pymatgen data_NpPt3 _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 5.77131880 _cell_length_b 5.77131880 _cell_length_c 4.79882917 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 194 _chemical_formula_s...
mp-21227
structure_design
[ { "role": "user", "content": "Design a crystal structure for a ferromagnetic metal with the composition U₃TiSb₅. The space group should be P6₃/mcm, belonging to the hexagonal crystal system. The structure should be thermodynamically stable, as indicated by a negative formation energy and a position on the ...
```cif # generated using pymatgen data_U3TiSb5 _symmetry_space_group_name_H-M P6_3/mcm _cell_length_a 9.25769891 _cell_length_b 9.25769890 _cell_length_c 6.20784859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 193 _chemical_formula...
mp-754799
structure_design
[ { "role": "user", "content": "I'm looking to generate a CIF file for a MnV₄CuO₁₂ compound with specific structural and electronic properties. The compound should crystallize in the monoclinic C2 space group with 18 distinct atomic sites in the unit cell. The structure should incorporate VO₄ tetrahedra and ...
```cif # generated using pymatgen data_MnV4CuO12 _symmetry_space_group_name_H-M C2 _cell_length_a 10.12783200 _cell_length_b 9.16549800 _cell_length_c 6.03684126 _cell_angle_alpha 90.00000000 _cell_angle_beta 108.30217313 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 5 _chemical_formula_stru...
mp-17063
structure_design
[ { "role": "user", "content": "I need a crystal structure for a compound with the chemical formula BaLaCuTe₃. It should be thermodynamically stable, with a formation energy per atom of -1.518 eV/atom. The electronic properties need to show a direct band gap of 0.813 eV, with the Fermi level at 4.732 eV. It s...
```cif # generated using pymatgen data_BaLaCuTe3 _symmetry_space_group_name_H-M Pnma _cell_length_a 11.98632400 _cell_length_b 4.55027900 _cell_length_c 15.00676300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 62 _chemical_formula_s...
mp-1218233
structure_design
[ { "role": "user", "content": "I need a CIF file for a Ta₆Mn₂FeO₁₈ compound crystallizing in a monoclinic system (C2/m space group) with 54 inequivalent sites. The target material should be ferrimagnetic, with a total magnetization near 28 μB. The electronic structure needs to show an indirect band gap aroun...
```cif # generated using pymatgen data_Ta6Mn2FeO18 _symmetry_space_group_name_H-M C2/m _cell_length_a 19.92224400 _cell_length_b 6.84879200 _cell_length_c 11.58229079 _cell_angle_alpha 90.00000000 _cell_angle_beta 123.86441428 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 12 _chemical_formul...
mp-734944
structure_design
[ { "role": "user", "content": "I'm exploring the design space of quaternary compounds involving Cobalt, Hydrogen, Sulfur, and Nitrogen. Specifically, I'm interested in a CoH2(SN)4 composition with monoclinic symmetry (space group P2_1/c). The desired material should be metallic, non-magnetic, and demonstra...
```cif # generated using pymatgen data_CoH2(SN)4 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 13.02930679 _cell_length_b 16.94511900 _cell_length_c 8.81505400 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.22086092 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formula...
mp-542909
structure_design
[ { "role": "user", "content": "Design a cubic crystal structure with P4₁32 space group symmetry, composed solely of Mn atoms, exhibiting two inequivalent Mn sites. The structure should feature Mn atoms in a configuration that results in a mixture of distorted edge-, face-, and corner-sharing Mn-centered cub...
```cif # generated using pymatgen data_Mn _symmetry_space_group_name_H-M P4_132 _cell_length_a 6.70556452 _cell_length_b 6.70556452 _cell_length_c 6.70556452 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 213 _chemical_formula_structu...
mp-1523205
structure_design
[ { "role": "user", "content": "Construct a crystal structure for SrSmEuNbO₆ with the chemical formula Sr4Sm4Eu4Nb4O24 and space group P222. The structure should be orthorhombic and incorporate four distinct coordination environments for Sr²⁺, each involving eight oxygen atoms arranged in a distorted square c...
```cif # generated using pymatgen data_SrSmEuNbO6 _symmetry_space_group_name_H-M P222 _cell_length_a 8.47780044 _cell_length_b 8.48173978 _cell_length_c 8.48449287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 16 _chemical_formula_st...
mp-725059
structure_design
[ { "role": "user", "content": "How can I design a monoclinic crystal structure for Ca(IO₂)₂ with the P2₁/c space group, consisting of two-dimensional sheets oriented along the a-axis? The target formation energy per atom is -1.308 eV and it should have an indirect band gap of around 1.588 eV, with a Fermi le...
```cif # generated using pymatgen data_Ca(IO2)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 4.71865400 _cell_length_b 8.12101300 _cell_length_c 7.50369336 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.01304006 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 14 _chemical_formula_s...
mp-1041198
structure_design
[ { "role": "user", "content": "I'm interested in synthesizing a ternary oxide of Holmium, Molybdenum, and Oxygen with the composition Ho(MoO3)2. The desired crystal system is monoclinic (Pm space group) with 18 distinct atomic sites. The structure should incorporate two distinct Holmium environments, both ...
```cif # generated using pymatgen data_Ho(MoO3)2 _symmetry_space_group_name_H-M Pm _cell_length_a 5.37988100 _cell_length_b 7.83367600 _cell_length_c 5.63408302 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.14887141 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 6 _chemical_formula_struct...
mp-1008865
structure_design
[ { "role": "user", "content": "I'm interested in generating a CIF file for a stable NdCd₂ structure. How can I construct a hexagonal unit cell (P6/mmm space group) with a composition of Nd and Cd in a 1:2 ratio, resulting in three atoms per formula unit (Z=1) and a density near 7.988 g/cm³? The material sh...
```cif # generated using pymatgen data_NdCd2 _symmetry_space_group_name_H-M P6/mmm _cell_length_a 5.03942935 _cell_length_b 5.03942935 _cell_length_c 3.48832687 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 191 _chemical_formula_str...
mp-1232266
structure_design
[ { "role": "user", "content": "I'm looking for a CIF file describing the atomic arrangement of Tm2MgS4 in a triclinic P-1 symmetry. The material should be composed of 8 Tm, 4 Mg, and 16 S atoms in the unit cell, resulting in 28 unique atomic positions. The coordination environment should involve both tetrahe...
```cif # generated using pymatgen data_Tm2MgS4 _symmetry_space_group_name_H-M P-1 _cell_length_a 7.14770600 _cell_length_b 8.26201347 _cell_length_c 12.86334967 _cell_angle_alpha 99.39390819 _cell_angle_beta 95.51769166 _cell_angle_gamma 90.01932741 _symmetry_Int_Tables_number 2 _chemical_formula_struct...