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Currently, the handling of the element composition often leads to structures with only the given minimum number of atoms.
For example with the setting element_composition = "Sr:4-8" most structures will have exactly 4 Sr atoms since they are set to the minimum amount if during the generation fewer atoms are generated which happens often. Ideally, the amount of Sr should be set to a random number between 4 and 8.
The text was updated successfully, but these errors were encountered:
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I'll implement it in such a way that the element_composition is not longer only "corrected" until it reaches the upper or lower limit (effectively, most of the time, the latter is happening), but instead, a random number within the interval is chosen.
Currently, the handling of the element composition often leads to structures with only the given minimum number of atoms.
For example with the setting
element_composition = "Sr:4-8"
most structures will have exactly 4 Sr atoms since they are set to the minimum amount if during the generation fewer atoms are generated which happens often. Ideally, the amount of Sr should be set to a random number between 4 and 8.The text was updated successfully, but these errors were encountered: