File: opls_structure_ext.xyz

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Lattice="1.9838361957031476, -0.37522461830636145, 5.650097382739071 -2.1274038620864575, -5.597620860097303, 0.37522461830636233 5.247718242836375, -2.127403862086458, -1.983836195703147" Properties=species:S:1:pos:R:3:molid:I:1:type:S:1 pbc="T T T"
O  0.80383462  0.61006197  1.47212225 1 O
C -0.29374898 -0.46714005 -0.2760895 1 CT
H  0.25284305 -0.79658554 -1.16113002 1 HC