I am trying to get a structure.composition.formula from the following structure
Structure Summary
Lattice
abc : 2.80247 2.8024700000000036 9.5358
angles : 90.0 90.0 119.99999999999997
volume : 64.85891958419137
A : 2.80247 0.0 0.0
B : -1.401235 2.42701021334378 0.0
C : 0.0 0.0 9.5358
PeriodicSite: X_Vacancy:0.050, O:0.950 (0.0000, 0.0000, 1.0308) [0.0000, 0.0000, 0.1081]
PeriodicSite: X_Vacancy:0.050, O:0.950 (0.0000, 0.0000, 5.7987) [0.0000, 0.0000, 0.6081]
PeriodicSite: X_Vacancy:0.070, O:0.930 (1.4014, 0.8089, 3.7342) [0.6667, 0.3333, 0.3916]
PeriodicSite: X_Vacancy:0.070, O:0.930 (0.0001, 1.6181, 8.5021) [0.3334, 0.6667, 0.8916]
PeriodicSite: Li (-0.0001, 1.6181, 2.2981) [0.3333, 0.6667, 0.2410]
PeriodicSite: Li (1.4011, 0.8089, 7.0660) [0.6666, 0.3333, 0.7410]
PeriodicSite: X_Vacancy:0.060, Co:0.940 (1.4014, 0.8089, 0.0000) [0.6667, 0.3333, 0.0000]
PeriodicSite: X_Vacancy:0.060, Co:0.940 (0.0001, 1.6181, 4.7679) [0.3334, 0.6667, 0.5000]
PeriodicSite: X_Vacancy:0.970, Li:0.030 (0.0000, 0.0000, 2.4793) [0.0000, 0.0000, 0.2600]
PeriodicSite: X_Vacancy:0.970, Li:0.030 (0.0000, 0.0000, 7.2472) [0.0000, 0.0000, 0.7600]
I just failes with an IndexError (list index out of range). What could be the issue? I am guessing the fractional occupancies and the Vacancies?