scale_cell

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scale_cell#

autoplex.data.common.utils.scale_cell(structure, volume_scale_factor_range=None, n_structures=10, volume_custom_scale_factors=None)[source]#

Take in a pymatgen Structure object and generates stretched or compressed structures.

Parameters:

  • structure (Structure.) – Pymatgen structures object.

  • volume_scale_factor_range (list[float]) – [min, max] of volume scale factors.

  • n_structures (int.) – If specified a range, the number of structures to be generated with volume distortions equally spaced between min and max.

  • volume_custom_scale_factors (list[float]) – Specify explicit scale factors (if range is not specified). If None, will default to [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10].

Returns:

Stretched or compressed structures.

Return type:

Response.output.

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