RANDOM STRUCTURE SEARCHING RESULTS
----------------------------------

The folders contain the search results. The following python dictionary is used to map the structure from its job_id  to the names mentioned in the paper:

{
    2926: "A",
    1718: "B",
    908: "C",
    4351: "D",
    8402: "E",
    2987: "F",
    2402: "G",
    6314: "H",
    7889: "I",
    395 : 'S1',
    8378: 'S2',
    2719: 'S3',
    6482: 'S4',
    1451: 'S5',
    7881: 'S6',
}

These keys are ids of the run, and they refer to that of in run11. 
The other runs included are performed with a range of randomization zone size and number of bulk layers.
The files are in the SHELX format compatible to the `cryan` analysis program of the 
Ab Inito Random Structure Searching package (https://www.mtg.msm.cam.ac.uk/Codes/AIRSS).
Python code used to wrap the `buildcell` program in AIRSS can be found at https://pypi.org/project/airsspy/.


The file name for each structure is in the form of:

STO_CEO_75_Ti_1-180319-134616-9.res

Where the first part 'STO_CEO_75_Ti_1-180319-134616' is the seed name (for generation) and '9' is the job_id which is unique for each run.
The name 'Ti_1' means the interface is terminated with a TiO2 plane and includes one extra layer in the randomization zone.

The seed used for the search is stored in the cell file format in each folder.