#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 {} {0.0601321848749 0.87973563025 0.25} Mg3 3 1
12 {} {0.939867815125 0.12026436975 0.75} Mg4 4 1
16 {} {0.422381488153 0.89497018155 0.123378703455} S1 5 1
16 {} {0.682648330297 0.89497018155 0.376621296545} S2 6 1
16 {} {0.577618511847 0.10502981845 0.876621296545} S3 7 1
16 {} {0.317351669703 0.10502981845 0.623378703455} S4 8 1
8 {} {0.179863142284 0.191376114796 0.135302788493} O1 9 1
8 {} {0.62876074292 0.191376114796 0.364697211507} O2 10 1
8 {} {0.820136857716 0.808623885204 0.864697211507} O3 11 1
8 {} {0.37123925708 0.808623885204 0.635302788493} O4 12 1
8 {} {0.546923274849 0.882169203065 0.168019291025} O5 13 1
8 {} {0.570907522086 0.882169203065 0.331980708975} O6 14 1
8 {} {0.453076725151 0.117830796935 0.831980708975} O7 15 1
8 {} {0.429092477914 0.117830796935 0.668019291025} O8 16 1
8 {} {0.423319389427 0.980182934791 0.0698159720105} O9 17 1
8 {} {0.596497675781 0.980182934791 0.43018402799} O10 18 1
8 {} {0.576680610573 0.0198170652085 0.93018402799} O11 19 1
8 {} {0.403502324219 0.0198170652085 0.56981597201} O12 20 1
8 {} {0.535619036947 0.528825037304 0.117931838267} O13 21 1
8 {} {0.935555925749 0.528825037304 0.382068161733} O14 22 1
8 {} {0.464380963053 0.471174962696 0.882068161733} O15 23 1
8 {} {0.0644440742514 0.471174962696 0.617931838267} O16 24 1
8 {} {0.868065007299 0.438424464179 0.0473865464462} O17 25 1
8 {} {0.693510528523 0.438424464179 0.452613453554} O18 26 1
8 {} {0.131934992701 0.561575535821 0.952613453554} O19 27 1
8 {} {0.306489471477 0.561575535821 0.547386546446} O20 28 1
1 {} {0.966039066694 0.378328262723 0.0797550483566} H1 29 1
1 {} {0.655632670582 0.378328262723 0.420244951643} H2 30 1
1 {} {0.0339609333056 0.621671737277 0.920244951643} H3 31 1
1 {} {0.344367329418 0.621671737277 0.579755048357} H4 32 1
1 {} {0.709237119436 0.644090124726 0.0571575981129} H5 33 1
1 {} {0.646672755838 0.644090124726 0.442842401887} H6 34 1
1 {} {0.290762880564 0.355909875274 0.942842401887} H7 35 1
1 {} {0.353327244162 0.355909875274 0.557157598113} H8 36 1
8 {} {0.212635938635 0.648944738463 0.0673896525864} O21 37 1
8 {} {0.138419322902 0.648944738463 0.432610347414} O22 38 1
8 {} {0.787364061365 0.351055261537 0.932610347414} O23 39 1
8 {} {0.861580677098 0.351055261537 0.567389652586} O24 40 1
1 {} {0.279169139785 0.414414556184 0.0668978412682} H9 41 1
1 {} {0.306416304031 0.414414556184 0.433102158732} H10 42 1
1 {} {0.720830860215 0.585585443816 0.933102158732} H11 43 1
1 {} {0.693583695969 0.585585443816 0.566897841268} H12 44 1
1 {} {0.325499625216 0.601857759947 0.0893174276723} H13 45 1
1 {} {0.0726426148369 0.601857759947 0.410682572328} H14 46 1
1 {} {0.674500374784 0.398142240053 0.910682572328} H15 47 1
1 {} {0.927357385163 0.398142240053 0.589317427672} H16 48 1
8 {} {0.759227858126 0.104437809711 0.0204861788541} O25 49 1
8 {} {0.136334332163 0.104437809711 0.479513821146} O26 50 1
8 {} {0.240772141874 0.895562190289 0.979513821146} O27 51 1
8 {} {0.863665667837 0.895562190289 0.520486178854} O28 52 1
1 {} {0.667397819008 0.261587516549 0.0514321166502} H17 53 1
1 {} {0.0710146644426 0.261587516549 0.44856788335} H18 54 1
1 {} {0.332602180992 0.738412483451 0.94856788335} H19 55 1
1 {} {0.928985335557 0.738412483451 0.55143211665} H20 56 1
1 {} {0.691114422838 0.0676378782944 0.996304092339} H21 57 1
1 {} {0.241247698867 0.0676378782944 0.503695907661} H22 58 1
1 {} {0.308885577162 0.932362121706 0.00369590766086} H23 59 1
1 {} {0.758752301133 0.932362121706 0.496304092339} H24 60 1
8 {} {0.735336707004 0.293900325107 0.281633442628} O29 61 1
8 {} {0.970762967889 0.293900325107 0.218366557372} O30 62 1
8 {} {0.264663292996 0.706099674893 0.718366557372} O31 63 1
8 {} {0.0292370321111 0.706099674893 0.781633442628} O32 64 1
1 {} {0.734891591572 0.196805186324 0.309875851719} H25 65 1
1 {} {0.0683032221046 0.196805186324 0.190124148281} H26 66 1
1 {} {0.265108408428 0.803194813676 0.690124148281} H27 67 1
1 {} {0.931696777895 0.803194813676 0.809875851719} H28 68 1
1 {} {0.673294042192 0.515198227605 0.29920090859} H29 69 1
1 {} {0.811507730203 0.515198227605 0.20079909141} H30 70 1
1 {} {0.326705957808 0.484801772395 0.70079909141} H31 71 1
1 {} {0.188492269797 0.484801772395 0.79920090859} H32 72 1
8 {} {0.139129570068 0.487870117349 0.2810974208} O33 73 1
8 {} {0.373000312583 0.487870117349 0.2189025792} O34 74 1
8 {} {0.860870429932 0.512129882651 0.7189025792} O35 75 1
8 {} {0.626999687417 0.512129882651 0.7810974208} O36 76 1
1 {} {0.2911451408 0.266923665752 0.300745083216} H33 77 1
1 {} {0.441931193448 0.266923665752 0.199254916784} H34 78 1
1 {} {0.7088548592 0.733076334248 0.699254916784} H35 79 1
1 {} {0.558068806552 0.733076334248 0.800745083216} H36 80 1
1 {} {0.0785688798499 0.423800572141 0.264629809487} H37 81 1
1 {} {0.49763054801 0.423800572141 0.235370190513} H38 82 1
1 {} {0.92143112015 0.576199427859 0.735370190513} H39 83 1
1 {} {0.50236945199 0.576199427859 0.764629809487} H40 84 1
8 {} {0.913300378617 0.886566710266 0.179110480431} O37 85 1
8 {} {0.200132911117 0.886566710266 0.320889519569} O38 86 1
8 {} {0.0866996213833 0.113433289734 0.820889519569} O39 87 1
8 {} {0.799867088883 0.113433289734 0.679110480431} O40 88 1
1 {} {0.00512527693943 0.658840220318 0.157560627799} H41 89 1
1 {} {0.336034502742 0.658840220318 0.342439372201} H42 90 1
1 {} {0.994874723061 0.341159779682 0.842439372201} H43 91 1
1 {} {0.663965497258 0.341159779682 0.657560627799} H44 92 1
1 {} {0.788301889053 0.102804152729 0.154541171274} H45 93 1
1 {} {0.108893958218 0.102804152729 0.345458828726} H46 94 1
1 {} {0.211698110947 0.897195847271 0.845458828726} H47 95 1
1 {} {0.891106041782 0.897195847271 0.654541171274} 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} {10.1242685415 6.2208171553 24.7967869644 98.0428517319 99.9005661495 35.5369308941} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10.12372167 0 -0.1052285514} {5.061860836 3.615710538 -0.05261427571} {-4.00940834 0 24.47049833}} {{0.0989464153246 0 0.000425491455483} {-0.138285406103 0.276570812152 0} {0.0162120353033 0 0.040935250091}}
@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
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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
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66 62 0 0
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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 1} 0
58 53 49 {0 0 0} 0
59 57 49 {0 0 0} 0
60 54 50 {0 0 0} 0
61 50 58 {0 0 1} 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 84 88 {1 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 {1 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