./final.sci output for 1012: MoS2_BiOCl_test_opt

Status: finished

#MD System 2.0

@Title MoS2_BiOCl_test.cif

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
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42 {} {0.000139479267479 0.167979594864 0.108599927679} Mo2 1.0 2 0.0 1
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42 {} {0.125079074908 0.917887137993 0.108789720938} Mo25 1.0 25 0.0 1
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16 {} {-8.78316909423e-05 0.831325378876 0.156556168379} S30 1.0 30 0.0 1
42 {} {0.375226245582 0.917885398178 0.108788358844} Mo31 1.0 31 0.0 1
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83 {} {0.584223272174 0.439969352976 0.296188231438} Bi25 1.0 73 0.0 1
83 {} {0.41722715004 0.606427622128 0.374118402891} Bi26 1.0 74 0.0 1
17 {} {0.42026932245 0.606461048406 0.255284491617} Cl27 1.0 75 0.0 1
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8 {} {0.417574144844 0.439213666827 0.333857650364} O30 1.0 78 0.0 1
83 {} {0.917493394149 0.4399467355 0.2961902854} Bi31 1.0 79 0.0 1
83 {} {0.75086037409 0.606534298178 0.37417190501} Bi32 1.0 80 0.0 1
17 {} {0.750809757298 0.605744485189 0.254229866831} Cl33 1.0 81 0.0 1
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8 {} {0.750870665809 0.439534495905 0.333871141014} O36 1.0 84 0.0 1
83 {} {0.250867320276 0.773809961478 0.296130433971} Bi37 1.0 85 0.0 1
83 {} {0.0841213194151 0.939878901712 0.374165646756} Bi38 1.0 86 0.0 1
17 {} {0.0850818449966 0.938723847551 0.254115566579} Cl39 1.0 87 0.0 1
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8 {} {0.0840661008728 0.773259438861 0.333936785962} O42 1.0 90 0.0 1
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@end
@Columns Cell
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@end
@data
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@end
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@data
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