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up readme
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README.md

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -20,9 +20,9 @@ fcc_crystal = FCC(a, :C, SVector(4,4,4))
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atoms = fcc_crystal.atoms
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to_xyz(fcc_crystal, raw"./positions_fcc.xyz")
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23-
#Equivalently if you do not want to specify an atomic species
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#Equivalently if you do not want to specify an atomic mass
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a = 5.4u""
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fcc_crystal = FCC(a, 12.01u"g/mol", SVector(4,4,4))
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fcc_crystal = FCC(a, 12.01u"g/mol", SVector(4,4,4); atomic_symbol = :C)
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atoms = fcc_crystal.atoms
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to_xyz(fcc_crystal, raw"./positions_fcc.xyz")
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```

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