Generative AI Hackathon with IBM Granite

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Quanta

Kashif515

*"Analyze the uploaded CIF (Crystallographic Information File) and generate a comprehensive textual report detailing the structural and chemical properties of the given crystalline material. Begin by identifying the crystal system, space group, and symmetry operations governing the structure. Provide an in-depth examination of the unit cell parameters, including the lattice dimensions (a, b, c) and the interaxial angles (α, β, γ), discussing how these parameters influence the overall stability and geometry of the crystal.

Next, extract and interpret the atomic positions, coordination environment, and bonding characteristics within the structure. Identify the unique atomic sites and their respective occupancy, ensuring that the provided atomic coordinates align with the expected symmetry constraints. Discuss the types of chemical elements present in the material, their oxidation states if applicable, and any significant interactions between atoms, such as covalent bonding, ionic bonding, or van der Waals forces.

Additionally, analyze any reported thermal parameters, including atomic displacement factors (B-factors), and comment on their implications regarding the vibrational motion of atoms in the crystal. If applicable, review any supplementary data related to the material’s electronic structure, density, or potential defects that may influence its physical and chemical properties.

Check for any inconsistencies, missing data, or errors in the CIF file, such as incomplete atomic positions, undefined space groups, or unusual lattice parameters, and provide explanations on how these issues might affect the reliability of the structural analysis. If necessary, suggest potential corrections or refinements that could improve the accuracy of the crystallographic description.



"Analyze the uploaded CIF (Crystallographic Information File) to generate a structured textual report. Identify the crystal system, space group, lattice parameters, atomic positions, and chemical composition.

"Quanta team on Generative AI Hackathon with IBM Granite Hackathon"

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