INFO: Reading configuration file /var/lib/material-modelling/data/EuIrGe3_15-EuIrGe3.cif-QuantumEspresso-Dhami-20260630-115350/config.toml. INFO: Creating lattice/cell object from /var/lib/material-modelling/data/EuIrGe3_15-EuIrGe3.cif-QuantumEspresso-Dhami-20260630-115350/EuIrGe3_15-EuIrGe3.cif. Traceback (most recent call last): File "/usr/bin/material-modelling", line 3333, in atoms, settings, properties, generated = set_atoms(settings['atoms'], settings) # also stored as settings['Atoms'] ~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/bin/material-modelling", line 1017, in set_atoms atoms = ase.io.read(filename) File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 809, in read return next(_iread(filename, slice(index, None), format, io, parallel=parallel, **kwargs)) File "/usr/lib/python3/dist-packages/ase/parallel.py", line 302, in new_generator for result in generator(*args, **kwargs): ~~~~~~~~~^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 875, in _iread for dct in io.read(fd, *args, **kwargs): ~~~~~~~^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 633, in wrap_read_function yield from read(filename, index, **kwargs) ~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 659, in read_cif return list(g) File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 588, in iread_cif atoms = block.get_atoms( store_tags, primitive_cell, subtrans_included, fractional_occupancies=fractional_occupancies) File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 480, in get_atoms unsymmetrized_structure = self.get_unsymmetrized_structure() File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 429, in get_unsymmetrized_structure atoms = Atoms(symbols=symbols, cell=self.get_cell(), masses=self._get_masses()) File "/usr/lib/python3/dist-packages/ase/atoms.py", line 208, in __init__ numbers = symbols2numbers(symbols) File "/usr/lib/python3/dist-packages/ase/symbols.py", line 25, in symbols2numbers numbers.append(atomic_numbers[s]) ~~~~~~~~~~~~~~^^^ KeyError: 'E'