Prompt: "Below is an instruction that describes a task, paired with an input that provides further context. Write a response that appropriately completes the request. ### Instruction: {} ### Input: {} ### Response: {}" For conditioning on composition and space group number, a typical prompt includes the instruction, "Generate CIF for the given material description," with an input specifying the "material's composition and space group number". The target response includes CIF data generated using pymatgen , providing comprehensive details such as chemical formula, lattice parameters, unit cell volume, symmetry, atomic coordinates, and atomic site occupancies. This structured format facilitates clear and effective model training and response generation, enabling the LLM to accurately interpret the input and produce precise crystal structure data. For conditioning on energy above the hull, the instruction is modified to "Generate CIF for a stable material based on the given description," with the input specifying "Energy above hull in eV/atom," and the CIF data provided as the target response.