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| import nanolabo, random
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| path_Si = nanolabo._get_nanolabo_dir() + "/Examples/CIF/Si.cif"
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| nanolabo.create_project(path_Si, "Si_orig")
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| n_atom = nanolabo.num_atoms("Si_orig")
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| index_Si = set()
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| for i in range(n_atom):
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| if nanolabo.get_atom_name("Si_orig", i) == "Si":
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| index_Si.add(i)
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| n_Si = len(index_Si)
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|
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| for r in set([0.125, 0.25, 0.5]):
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| name_proj = "Si_C" + str(r)
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| nanolabo.save_project("Si_orig", name_proj)
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| index_C = random.sample(index_Si, int(r * n_Si))
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| for i in index_C:
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| nanolabo.set_atom_name(name_proj, i, "C")
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| nanolabo.save_project(name_proj)
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| nanolabo.run_project(name_proj, "SCF", "localhost") |
