Why is EnumerateStructureTransformation raising a ValueError for my structure?

[jcpeterson24]

Greetings,

I am new to using pymatgen and I am trying to use it to enumerate possible orderings for a material that my group has made. This material is a lithium solid electrolyte and has three disordered sites. One of the sites has close to 50/50 occupancy between Mg and Zr, while the other two are ~99% occupied and ~1% occupied with Li. I am trying to obtain a large set of orderings for this material (ranked by their Ewald energy) and then obtain the POSCAR files for them. I have been attempting to use the EnumerateStructureTransformation to do this. I have attached the script I last used and the JSON file for the structure below. (The reason I set the max_disordered_sites parameter so high was because I thought the number of 16f (1% occupied) sites to enumerate over was too small.) However, when I run this script, I get the following error messages:

/gpfs/home/jcp24/.conda/envs/pymatgen_env/lib/python3.10/site-packages/pymatgen/io/cif.py:1313: UserWarning: Incorrect stoichiometry:
CIF={'Li': 0.514, 'Mg': 0.256, 'O': 1.0, 'Zr': 0.244}
PMG={'Li': 4.1156, 'Zr': 1.95, 'Mg': 2.05, 'O': 8.0}
ratios={'Li': 8.007003891050584, 'O': 8.0, 'Mg': 8.0078125, 'Zr': 7.991803278688525}
if struct := self._get_structure(data, primitive, symmetrized, check_occu=check_occu):
/gpfs/home/jcp24/LMZO/enumerateLMZO.py:14: UserWarning: Unable to enumerate for max_cell_size = 1
enums = enum.apply_transformation(LMZO, return_ranked_list=50)

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x7f6c343b8b1f in ???
#1 0x55666dd62f09 in ???
#2 0x55666dd724bd in ???
#3 0x55666dd8974f in ???
#4 0x55666dd8b5a4 in ???
#5 0x55666dd5c060 in ???
#6 0x7f6c343a4cf2 in ???
#7 0x55666dd5c090 in ???
/gpfs/home/jcp24/LMZO/enumerateLMZO.py:14: UserWarning: Unable to enumerate for max_cell_size = 20
enums = enum.apply_transformation(LMZO, return_ranked_list=50)
Traceback (most recent call last):
File "", line 1, in
File "/gpfs/home/jcp24/LMZO/enumerateLMZO.py", line 14, in
enums = enum.apply_transformation(LMZO, return_ranked_list=50)
File "/gpfs/home/jcp24/.conda/envs/pymatgen_env/lib/python3.10/site-packages/pymatgen/transformations/advanced_transformations.py", line 402, in apply_transformation
raise ValueError("Unable to enumerate")
ValueError: Unable to enumerate

from pymatgen.core import Structure
from pymatgen.command_line.enumlib_caller import EnumlibAdaptor
from pymatgen.transformations.standard_transformations import OxidationStateDecorationTransformation
from pymatgen.transformations.advanced_transformations import EnumerateStructureTransformation

struct = Structure.from_file("Li2.11Mg1.05ZrO4.1.cif")

oxi = OxidationStateDecorationTransformation({"Li":1, "Mg":2, "Zr":4, "O":-2})

LMZO = oxi.apply_transformation(struct)

enum = EnumerateStructureTransformation(max_cell_size=None,symm_prec=0.01, max_disordered_sites=480, sort_criteria = "ewald")

enums = enum.apply_transformation(LMZO, return_ranked_list=50)

print(enums)

Li2.11Mg1.05ZrO4.1.json

I looked at the code for the apply_transformation object and it seemed to me that the input structure needs to be ordered for the transformation to work. Is this correct? Please forgive any novice mistakes as I am quite new to pymatgen and don't have much programming experience.

Sincerely,

Joey