Table 2 Pymatgen simulation parameters

Element	Debye–Waller factors	Element	Debye–Waller factors
O	0.3	Sc	0.2
F	0.35	Ti	0.27
Cl	0.45	Zr	0.28
Br	0.5	Hf	0.28
I	0.6	V	0.24
K	0.15	Nb	0.27
Na	0.2	Ta	0.27
Mg	0.1	Ru	0.3
Ca	0.15	Fe	0.25
Sr	0.2	Mn	0.25
Ba	0.25	Cr	0.25
Pb	0.3	Ni	0.25
Bi	0.25	Cu	0.2
La	0.3	Zn	0.2
Pr	0.3	Ag	0.3
Nd	0.3	Cd	0.3
Gd	0.35	Ce	0.3
Tb	0.35	Ge	0.25
Y	0.3	Al	0.2

Debye–Waller factors (in Å²) for commonly used elements in pymatgen simulations. These values are used to correct for thermal vibration effects in structural factor calculations such as XRD or PDF. Data are obtained from literature or empirical estimates.

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