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Can someone help me how to determine whether there is a hole or a particle in a given shell? Is it as simple as if the number of particles is close to the number of the maximum particles in each shell, then we have a hole, whereas if the number of the particles is far smaller than the max number of particles this shell can hold then it's a particle?

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Essentially yes. In certain cases, considering a hole instead of many particles simplifies the problem greatly.

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