#MD System 2.0

@Title TiO2_Ana.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
22 {} {0.25 0.25 0.5} Ti1 1.0 1 0.0 1
22 {} {0.25 0 0.75} Ti2 1.0 2 0.0 1
22 {} {0 0 0} Ti3 1.0 3 0.0 1
22 {} {0 0.25 0.25} Ti4 1.0 4 0.0 1
8 {} {0 0.25 0.457052922102} O5 1.0 5 0.0 1
8 {} {0.25 0.25 0.707052922102} O6 1.0 6 0.0 1
8 {} {0.25 0 0.542947077898} O7 1.0 7 0.0 1
8 {} {0 0 0.792947077898} O8 1.0 8 0.0 1
8 {} {0.25 0 0.957052922102} O9 1.0 9 0.0 1
8 {} {0 0 0.207052922102} O10 1.0 10 0.0 1
8 {} {0 0.25 0.0429470778979} O11 1.0 11 0.0 1
8 {} {0.25 0.25 0.292947077898} O12 1.0 12 0.0 1
22 {} {0.75 0.25 0.5} Ti13 1.0 13 0.0 1
22 {} {0.75 0 0.75} Ti14 1.0 14 0.0 1
22 {} {0.5 0 0} Ti15 1.0 15 0.0 1
22 {} {0.5 0.25 0.25} Ti16 1.0 16 0.0 1
8 {} {0.5 0.25 0.457052922102} O17 1.0 17 0.0 1
8 {} {0.75 0.25 0.707052922102} O18 1.0 18 0.0 1
8 {} {0.75 0 0.542947077898} O19 1.0 19 0.0 1
8 {} {0.5 0 0.792947077898} O20 1.0 20 0.0 1
8 {} {0.75 0 0.957052922102} O21 1.0 21 0.0 1
8 {} {0.5 0 0.207052922102} O22 1.0 22 0.0 1
8 {} {0.5 0.25 0.0429470778979} O23 1.0 23 0.0 1
8 {} {0.75 0.25 0.292947077898} O24 1.0 24 0.0 1
22 {} {0.25 0.75 0.5} Ti25 1.0 25 0.0 1
22 {} {0.25 0.5 0.75} Ti26 1.0 26 0.0 1
22 {} {0 0.5 0} Ti27 1.0 27 0.0 1
22 {} {0 0.75 0.25} Ti28 1.0 28 0.0 1
8 {} {0 0.75 0.457052922102} O29 1.0 29 0.0 1
8 {} {0.25 0.75 0.707052922102} O30 1.0 30 0.0 1
8 {} {0.25 0.5 0.542947077898} O31 1.0 31 0.0 1
8 {} {0 0.5 0.792947077898} O32 1.0 32 0.0 1
8 {} {0.25 0.5 0.957052922102} O33 1.0 33 0.0 1
8 {} {0 0.5 0.207052922102} O34 1.0 34 0.0 1
8 {} {0 0.75 0.0429470778979} O35 1.0 35 0.0 1
8 {} {0.25 0.75 0.292947077898} O36 1.0 36 0.0 1
22 {} {0.75 0.75 0.5} Ti37 1.0 37 0.0 1
22 {} {0.75 0.5 0.75} Ti38 1.0 38 0.0 1
22 {} {0.5 0.5 0} Ti39 1.0 39 0.0 1
22 {} {0.5 0.75 0.25} Ti40 1.0 40 0.0 1
8 {} {0.5 0.75 0.457052922102} O41 1.0 41 0.0 1
8 {} {0.75 0.75 0.707052922102} O42 1.0 42 0.0 1
8 {} {0.75 0.5 0.542947077898} O43 1.0 43 0.0 1
8 {} {0.5 0.5 0.792947077898} O44 1.0 44 0.0 1
8 {} {0.75 0.5 0.957052922102} O45 1.0 45 0.0 1
8 {} {0.5 0.5 0.207052922102} O46 1.0 46 0.0 1
8 {} {0.5 0.75 0.0429470778979} O47 1.0 47 0.0 1
8 {} {0.75 0.75 0.292947077898} O48 1.0 48 0.0 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} {7.61567355387 7.61567355387 9.67256114545 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.61567355387 0 0} {0 7.61567355387 0} {0 0 9.67256114545}} {{0.131308149296 0 0} {0 0.131308149296 0} {0 0 0.103385234269}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
16 12 0 0
44 26 0 0
31 25 0 0
45 38 0 0
38 22 0 0
21 14 0 0
35 27 0 0
37 31 0 0
8 2 0 0
30 24 0 0
29 24 0 0
6 1 0 0
23 3 0 0
29 1 0 0
36 18 0 0
16 0 0 0
47 39 0 0
28 24 0 0
37 17 0 0
23 15 0 0
6 0 0 0
43 25 0 0
4 3 0 0
30 0 0 0
46 39 0 0
44 38 0 0
22 15 0 0
35 24 0 0
42 37 0 0
10 2 0 0
17 13 0 0
32 25 0 0
12 4 0 0
39 21 0 0
45 39 0 0
32 26 0 0
45 15 0 0
21 15 0 0
25 5 0 0
47 36 0 0
42 36 0 0
23 12 0 0
33 3 0 0
42 12 0 0
7 2 0 0
31 26 0 0
17 12 0 0
46 38 0 0
22 14 0 0
28 27 0 0
5 0 0 0
20 14 0 0
19 14 0 0
7 1 0 0
29 25 0 0
30 25 0 0
40 24 0 0
34 2 0 0
14 8 0 0
4 0 0 0
39 35 0 0
20 2 0 0
34 26 0 0
15 11 0 0
13 7 0 0
8 1 0 0
19 1 0 0
10 3 0 0
27 9 0 0
43 38 0 0
11 3 0 0
33 26 0 0
33 27 0 0
16 15 0 0
43 37 0 0
18 12 0 0
18 13 0 0
40 39 0 0
26 10 0 0
41 13 0 0
24 6 0 0
5 1 0 0
38 32 0 0
11 0 0 0
9 2 0 0
41 36 0 0
46 14 0 0
40 36 0 0
34 27 0 0
44 37 0 0
9 3 0 0
19 13 0 0
20 13 0 0
36 28 0 0
47 27 0 0
41 37 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 16 12 {0 0 0} 0
1 44 26 {1 0 1} 0
2 31 25 {0 0 0} 0
3 45 38 {0 0 0} 0
4 22 38 {0 0 0} 0
5 21 14 {0 0 0} 0
6 35 27 {0 0 0} 0
7 37 31 {1 0 0} 0
8 2 8 {0 0 -1} 0
9 24 30 {0 0 0} 0
10 24 29 {0 0 0} 0
11 6 1 {0 0 0} 0
12 23 3 {1 0 0} 0
13 1 29 {0 -1 0} 0
14 36 18 {0 1 0} 0
15 16 0 {0 0 0} 0
16 39 47 {0 0 0} 0
17 24 28 {0 0 0} 0
18 37 17 {0 0 0} 0
19 15 23 {0 0 0} 0
20 6 0 {0 0 0} 0
21 43 25 {0 0 0} 0
22 3 4 {0 0 0} 0
23 30 0 {0 0 0} 0
24 39 46 {0 0 0} 0
25 38 44 {0 0 -1} 0
26 15 22 {0 0 0} 0
27 35 24 {0 0 0} 0
28 42 37 {0 0 0} 0
29 2 10 {0 0 0} 0
30 17 13 {0 0 0} 0
31 25 32 {0 0 0} 0
32 4 12 {-1 0 0} 0
33 21 39 {0 -1 0} 0
34 39 45 {0 0 0} 0
35 32 26 {0 0 1} 0
36 45 15 {0 0 0} 0
37 15 21 {0 0 0} 0
38 5 25 {0 0 0} 0
39 36 47 {0 0 0} 0
40 42 36 {0 0 0} 0
41 12 23 {0 0 0} 0
42 3 33 {0 0 0} 0
43 12 42 {0 0 0} 0
44 7 2 {0 0 1} 0
45 26 31 {0 0 -1} 0
46 17 12 {0 0 0} 0
47 46 38 {0 0 0} 0
48 22 14 {0 0 0} 0
49 28 27 {0 0 0} 0
50 0 5 {0 0 0} 0
51 14 20 {0 0 -1} 0
52 14 19 {0 0 -1} 0
53 7 1 {0 0 0} 0
54 25 29 {0 0 0} 0
55 25 30 {0 0 0} 0
56 40 24 {0 0 0} 0
57 34 2 {0 1 0} 0
58 14 8 {0 0 -1} 0
59 0 4 {0 0 0} 0
60 35 39 {0 0 0} 0
61 20 2 {1 0 1} 0
62 26 34 {0 0 0} 0
63 11 15 {0 0 0} 0
64 7 13 {-1 0 0} 0
65 1 8 {0 0 0} 0
66 1 19 {0 0 0} 0
67 10 3 {0 0 0} 0
68 27 9 {0 1 0} 0
69 43 38 {0 0 1} 0
70 3 11 {0 0 0} 0
71 26 33 {0 0 0} 0
72 33 27 {0 0 0} 0
73 15 16 {0 0 0} 0
74 43 37 {0 0 0} 0
75 12 18 {0 0 0} 0
76 18 13 {0 0 0} 0
77 39 40 {0 0 0} 0
78 10 26 {0 0 0} 0
79 41 13 {0 1 0} 0
80 6 24 {0 -1 0} 0
81 1 5 {0 0 0} 0
82 32 38 {0 0 1} 0
83 0 11 {0 0 0} 0
84 2 9 {0 0 0} 0
85 36 41 {0 0 0} 0
86 14 46 {0 -1 0} 0
87 36 40 {0 0 0} 0
88 27 34 {0 0 0} 0
89 37 44 {0 0 0} 0
90 9 3 {0 0 0} 0
91 13 19 {0 0 0} 0
92 13 20 {0 0 0} 0
93 28 36 {-1 0 0} 0
94 47 27 {1 0 0} 0
95 37 41 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	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