#MD System 2.0

@Title magnesium sulfate hexahydrate (COD #2011043)_P1

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
12 {} {0 0 0} Mg1 1 1
12 {} {0 0 0.5} Mg2 2 1
12 {} {0.06104 0.87792 0.25} Mg3 3 1
12 {} {0.93896 0.12208 0.75} Mg4 4 1
16 {} {0.42263 0.89284 0.12308} S1 5 1
16 {} {0.68453 0.89284 0.37692} S2 6 1
16 {} {0.57737 0.10716 0.87692} S3 7 1
16 {} {0.31547 0.10716 0.62308} S4 8 1
8 {} {0.18182 0.18668 0.13601} O1 9 1
8 {} {0.6315 0.18668 0.36399} O2 10 1
8 {} {0.81818 0.81332 0.86399} O3 11 1
8 {} {0.3685 0.81332 0.63601} O4 12 1
8 {} {0.54714 0.88252 0.16642} O5 13 1
8 {} {0.57034 0.88252 0.33358} O6 14 1
8 {} {0.45286 0.11748 0.83358} O7 15 1
8 {} {0.42966 0.11748 0.66642} O8 16 1
8 {} {0.42171 0.97732 0.06833} O9 17 1
8 {} {0.60097 0.97732 0.43167} O10 18 1
8 {} {0.57829 0.02268 0.93167} O11 19 1
8 {} {0.39903 0.02268 0.56833} O12 20 1
8 {} {0.5348 0.52966 0.11916} O13 21 1
8 {} {0.93554 0.52966 0.38084} O14 22 1
8 {} {0.4652 0.47034 0.88084} O15 23 1
8 {} {0.06446 0.47034 0.61916} O16 24 1
8 {} {0.87147 0.4318 0.04683} O17 25 1
8 {} {0.69673 0.4318 0.45317} O18 26 1
8 {} {0.12853 0.5682 0.95317} O19 27 1
8 {} {0.30327 0.5682 0.54683} O20 28 1
1 {} {0.949 0.388 0.0748} H1 29 1
1 {} {0.663 0.388 0.4252} H2 30 1
1 {} {0.051 0.612 0.9252} H3 31 1
1 {} {0.337 0.612 0.5748} H4 32 1
1 {} {0.747 0.604 0.0558} H5 33 1
1 {} {0.649 0.604 0.4442} H6 34 1
1 {} {0.253 0.396 0.9442} H7 35 1
1 {} {0.351 0.396 0.5558} H8 36 1
8 {} {0.21083 0.6494 0.06722} O21 37 1
8 {} {0.13977 0.6494 0.43278} O22 38 1
8 {} {0.78917 0.3506 0.93278} O23 39 1
8 {} {0.86023 0.3506 0.56722} O24 40 1
1 {} {0.274 0.454 0.0681} H9 41 1
1 {} {0.272 0.454 0.4319} H10 42 1
1 {} {0.726 0.546 0.9319} H11 43 1
1 {} {0.728 0.546 0.5681} H12 44 1
1 {} {0.302 0.618 0.0868} H13 45 1
1 {} {0.08 0.618 0.4132} H14 46 1
1 {} {0.698 0.382 0.9132} H15 47 1
1 {} {0.92 0.382 0.5868} H16 48 1
8 {} {0.75942 0.1042 0.02144} O25 49 1
8 {} {0.13638 0.1042 0.47856} O26 50 1
8 {} {0.24058 0.8958 0.97856} O27 51 1
8 {} {0.86362 0.8958 0.52144} O28 52 1
1 {} {0.679 0.246 0.0456} H17 53 1
1 {} {0.075 0.246 0.4544} H18 54 1
1 {} {0.321 0.754 0.9544} H19 55 1
1 {} {0.925 0.754 0.5456} H20 56 1
1 {} {0.711 0.064 0.0008} H21 57 1
1 {} {0.225 0.064 0.4992} H22 58 1
1 {} {0.289 0.936 0.9992} H23 59 1
1 {} {0.775 0.936 0.5008} H24 60 1
8 {} {0.74219 0.2884 0.28192} O29 61 1
8 {} {0.96941 0.2884 0.21808} O30 62 1
8 {} {0.25781 0.7116 0.71808} O31 63 1
8 {} {0.03059 0.7116 0.78192} O32 64 1
1 {} {0.735 0.212 0.3027} H25 65 1
1 {} {0.053 0.212 0.1973} H26 66 1
1 {} {0.265 0.788 0.6973} H27 67 1
1 {} {0.947 0.788 0.8027} H28 68 1
1 {} {0.685 0.478 0.2957} H29 69 1
1 {} {0.837 0.478 0.2043} H30 70 1
1 {} {0.315 0.522 0.7043} H31 71 1
1 {} {0.163 0.522 0.7957} H32 72 1
8 {} {0.14253 0.483 0.28058} O33 73 1
8 {} {0.37447 0.483 0.21942} O34 74 1
8 {} {0.85747 0.517 0.71942} O35 75 1
8 {} {0.62553 0.517 0.78058} O36 76 1
1 {} {0.264 0.3 0.2958} H33 77 1
1 {} {0.436 0.3 0.2042} H34 78 1
1 {} {0.736 0.7 0.7042} H35 79 1
1 {} {0.564 0.7 0.7958} H36 80 1
1 {} {0.09 0.44 0.2715} H37 81 1
1 {} {0.47 0.44 0.2285} H38 82 1
1 {} {0.91 0.56 0.7285} H39 83 1
1 {} {0.53 0.56 0.7715} H40 84 1
8 {} {0.91797 0.881 0.17928} O37 85 1
8 {} {0.20103 0.881 0.32072} O38 86 1
8 {} {0.08203 0.119 0.82072} O39 87 1
8 {} {0.79897 0.119 0.67928} O40 88 1
1 {} {0.993 0.69 0.1627} H41 89 1
1 {} {0.317 0.69 0.3373} H42 90 1
1 {} {0.007 0.31 0.8373} H43 91 1
1 {} {0.683 0.31 0.6627} H44 92 1
1 {} {0.807 0.066 0.1592} H45 93 1
1 {} {0.127 0.066 0.3408} H46 94 1
1 {} {0.193 0.934 0.8408} H47 95 1
1 {} {0.873 0.934 0.6592} H48 96 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {9.975 6.14693462223 24.267 97.1143353786 98.78 35.7690159311} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.975 0 0} {4.9875 3.593 0} {-3.70413599691 0 23.982632581}} {{0.100250626566 0 0} {-0.13915947676 0.278318953521 0} {0.0154837861658 0 0.0416968402707}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
24 0 0 0
26 0 0 0
36 0 0 0
38 0 0 0
48 0 0 0
50 0 0 0
25 1 0 0
27 1 0 0
37 1 0 0
39 1 0 0
49 1 0 0
51 1 0 0
60 2 0 0
61 2 0 0
72 2 0 0
73 2 0 0
84 2 0 0
85 2 0 0
62 3 0 0
63 3 0 0
74 3 0 0
75 3 0 0
86 3 0 0
87 3 0 0
8 4 0 0
12 4 0 0
16 4 0 0
20 4 0 0
9 5 0 0
13 5 0 0
17 5 0 0
21 5 0 0
10 6 0 0
14 6 0 0
18 6 0 0
22 6 0 0
11 7 0 0
15 7 0 0
19 7 0 0
23 7 0 0
28 24 0 0
32 24 0 0
29 25 0 0
33 25 0 0
30 26 0 0
34 26 0 0
31 27 0 0
35 27 0 0
40 36 0 0
44 36 0 0
41 37 0 0
45 37 0 0
42 38 0 0
46 38 0 0
43 39 0 0
47 39 0 0
52 48 0 0
56 48 0 0
53 49 0 0
57 49 0 0
54 50 0 0
58 50 0 0
55 51 0 0
59 51 0 0
64 60 0 0
68 60 0 0
65 61 0 0
69 61 0 0
66 62 0 0
70 62 0 0
67 63 0 0
71 63 0 0
76 72 0 0
80 72 0 0
77 73 0 0
81 73 0 0
78 74 0 0
82 74 0 0
79 75 0 0
83 75 0 0
88 84 0 0
92 84 0 0
89 85 0 0
93 85 0 0
90 86 0 0
94 86 0 0
91 87 0 0
95 87 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 24 0 {1 0 0} 0
1 26 0 {0 1 1} 0
2 36 0 {0 1 0} 0
3 38 0 {1 0 1} 0
4 48 0 {1 0 0} 0
5 50 0 {0 1 1} 0
6 25 1 {1 0 0} 0
7 27 1 {0 1 0} 0
8 37 1 {0 1 0} 0
9 39 1 {1 0 0} 0
10 49 1 {0 0 0} 0
11 51 1 {1 1 0} 0
12 60 2 {1 -1 0} 0
13 61 2 {1 -1 0} 0
14 72 2 {0 0 0} 0
15 73 2 {0 0 0} 0
16 84 2 {1 0 0} 0
17 85 2 {0 0 0} 0
18 3 62 {1 -1 0} 0
19 3 63 {1 -1 0} 0
20 74 3 {0 0 0} 0
21 75 3 {0 0 0} 0
22 3 86 {1 0 0} 0
23 87 3 {0 0 0} 0
24 4 8 {0 1 0} 0
25 12 4 {0 0 0} 0
26 16 4 {0 0 0} 0
27 20 4 {0 0 0} 0
28 5 9 {0 1 0} 0
29 13 5 {0 0 0} 0
30 17 5 {0 0 0} 0
31 21 5 {0 0 0} 0
32 10 6 {0 1 0} 0
33 14 6 {0 0 0} 0
34 18 6 {0 0 0} 0
35 22 6 {0 0 0} 0
36 11 7 {0 1 0} 0
37 15 7 {0 0 0} 0
38 19 7 {0 0 0} 0
39 23 7 {0 0 0} 0
40 28 24 {0 0 0} 0
41 32 24 {0 0 0} 0
42 29 25 {0 0 0} 0
43 33 25 {0 0 0} 0
44 30 26 {0 0 0} 0
45 34 26 {0 0 0} 0
46 31 27 {0 0 0} 0
47 35 27 {0 0 0} 0
48 40 36 {0 0 0} 0
49 44 36 {0 0 0} 0
50 41 37 {0 0 0} 0
51 45 37 {0 0 0} 0
52 42 38 {0 0 0} 0
53 46 38 {0 0 0} 0
54 43 39 {0 0 0} 0
55 47 39 {0 0 0} 0
56 52 48 {0 0 0} 0
57 56 48 {0 0 0} 0
58 53 49 {0 0 0} 0
59 57 49 {0 0 0} 0
60 54 50 {0 0 0} 0
61 58 50 {0 0 0} 0
62 55 51 {0 0 0} 0
63 59 51 {0 0 0} 0
64 64 60 {0 0 0} 0
65 68 60 {0 0 0} 0
66 61 65 {1 0 0} 0
67 69 61 {0 0 0} 0
68 66 62 {0 0 0} 0
69 70 62 {0 0 0} 0
70 67 63 {1 0 0} 0
71 71 63 {0 0 0} 0
72 76 72 {0 0 0} 0
73 80 72 {0 0 0} 0
74 77 73 {0 0 0} 0
75 81 73 {0 0 0} 0
76 78 74 {0 0 0} 0
77 82 74 {0 0 0} 0
78 79 75 {0 0 0} 0
79 83 75 {0 0 0} 0
80 88 84 {0 0 0} 0
81 84 92 {0 1 0} 0
82 89 85 {0 0 0} 0
83 85 93 {0 1 0} 0
84 90 86 {0 0 0} 0
85 94 86 {0 1 0} 0
86 91 87 {0 0 0} 0
87 95 87 {0 1 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	Dynamic	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end