add documentation

docs/user/generation/data.md

@@ -10,7 +10,7 @@ and demonstrates that a robust database of **crystalline structures** for MLIP r
 be build by generating the single-atom displaced supercells using `phonopy` and combining them with a set of rattled supercell 
 structures, generated from the same unit cell models.
 
-## `phonopy` generated structures
+## Single-atom displaced supercell structures
 
 The single-atom displaced supercell structures used in `autoplex` are generated by [phonopy](https://phonopy.github.io/phonopy/vasp.html) VASP-related routines,
 that are collected in the `dft_phonopy_gen_data` flow 
@@ -45,7 +45,7 @@ Where `pre_xyz_files` can also take a train and test database as argument, e.g.
 `autoplex` is equipped with a [DFTPhononMaker](#autoplex.data.phonons.flows.DFTPhononMaker) class that inherits from the `atomate2` [PhononMaker](https://materialsproject.github.io/atomate2/reference/atomate2.vasp.flows.phonons.PhononMaker.html#atomate2.vasp.flows.phonons.PhononMaker) with 
 specific VASP input adjustments to guarantee high quality fit data. It can be used to run individual and customized `phonopy` workflows to generate MLIP fit data.
 
-## Rattled structures
+## Rattled supercell structures
 
 There are several ways available in `autoplex` to rattle supercell structures,
 that are collected in the `dft_random_gen_data` flow 
@@ -96,7 +96,28 @@ As a counterpart to the `DFTPhononMaker` for generating data, `autoplex` include
 that can be used to construct customized randomized structures workflows.
 `autoplex` provides a variety of [utility](#autoplex.data.common.utils) subroutines to further customize a workflow.
 
+## Adjust supercell settings
 
+You can adjust the supercell settings by passing a dictionary containing your specific supercell settings for each
+MP-ID to `CompleteDFTvsMLBenchmarkWorkflow`, e.g. like:
+```python
+mp_id = "mp-22905"
+
+supercell_settings = {
+    mp_id: {
+        "supercell_matrix": [[0, 2, 0], [0, 0, 2], [2, 0, 0]]
+    },
+    "min_length": 11,  
+    "max_length": 25,
+    "max_atoms": 200,
+}
+
+complete_flow = CompleteDFTvsMLBenchmarkWorkflow(
+    ..., 
+    supercell_settings=supercell_settings, 
+    ...).make(...)
+```
+To keep the calculations consistent, this will adjust the settings of single-atom displaced and rattled supercells.
 
 ## VASP settings