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Problem:
User enters a chemical formula (e.g. SiO2, Nacl) and optionally a phase. The function returns the material density.
Proposed steps:
- 1. Initialize a structure object (e.g.,
ase.Atoms
?) using the given chemical formula and optional phase information. - 2. Implement a method (e.g.,
Atoms.hill_formula
) to compute the Hill notation for the chemical formula and attach it to the structure object. - 3. Retrive matching COD JSON files based on the Hill notation.
- 4. Load the COD JSON files to the structure object, e.g. store it in
Atoms.info["cod_entries"]
. - 5. Extract and store properties like molar mass, lattice parameters, etc., so that we are ready for computing density.
- 6. Compute density for each COD JSON file:
density = (Z * molar_mass) / (volume_cm3 * AVOGADRO_NUMBER)
. - 7. Return the average density (per phase, if applicable)
@sbillinge I edited the tasks based on our discussion today. Please take a look and let me know if everything looks good :) I might close some of the current PRs to keep the commiting history clean. Thanks!
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