This file explains each of the header terms from the cllzo_data.csv file

-Index: A unique index for each of the 2158772 possible c-LLZO structures. This number also corresponds to the directories of the DFT calculations in dft_results.zip should they have been performed
-Structure_Name: This is the name of the structure which is in the following format (24d occupancy)_(96h occupancy_struc_(index number), e.g. 08_48_0355474. This is the format of the filename should you wish to find the corresponding structure in all_cllzo.zip (don't forget to add the .xyz suffix).
-24d: The occupancy of 24d sites for this particular structure.
-96h: The occupancy of 96h sites for this particular structure.
-Rel_MLR_E_eV: The relative energy of a structure compared to the lowest predicted energy as predicted by our multiple linear regression (MLR) model. All energies are recorded in eV
-Rel_CIII_E_eV: The relative energy of a structure compared to the lowest predicted energy as predicted by the COMPASSIII force field for the Li-sublattice. All energies are recorded in eV
-DFT: Whether a density functional theory (DFT) singlepoint energy calculation has been performed (true) or not (false)
-DFT_Group: The batch of dft calculations this structure was performed with, mostly for internal use and best ignored.
-Rel_ONETEP_E_eV: The relative energy of a structure compared to the lowest predicted energy as predicted by a ONETEP DFT single point energy calculation. All energies are recorded in eV. The details of these calculations can be found in the supporting information of the associated paper to this dataset.
-ONETEP_Rank: The energetic rankings from lowest to highest of all performed ONETEP DFT single point calculations
-MLR_Rank: The energetic rankings from lowest to highest for all structures according to our MLR model
-CIII_Rank: The energetic rankings from lowest to highest for all structures according to the COMPASSIII force field for the Li-sublattices of the associated structures
-Sym_Group_Num: The space group table number for each individual structure depending on its Li distribution
-Sym_Group_Order: The order (number of symmetry operations) of the space group of the structure
-Configurational_Entropy_eV: The number of structures associated with each symmetry unique structure. Higher symmetry structures have a lower entropic contribution. We calculate the configurational entropy using -k_B*T*ln(O) where O is the number of configurations associated with each structuress. The energy is in eV