#MD System 2.0

@Title TiO2_Rut.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} Ti1 1.0 1 0.0 1
22 {} {0 0 0.166664840311} Ti2 1.0 2 0.0 1
8 {} {0.34748622532 0.34748622532 0.166666657229} O3 1.0 3 0.0 1
8 {} {0.0974869227373 0.402513077263 0} O4 1.0 4 0.0 1
8 {} {0.402513077263 0.0974869227373 0} O5 1.0 5 0.0 1
8 {} {0.15251377468 0.15251377468 0.166666657229} O6 1.0 6 0.0 1
22 {} {0.75 0.25 0} Ti7 1.0 7 0.0 1
22 {} {0.5 0 0.166664840311} Ti8 1.0 8 0.0 1
8 {} {0.84748622532 0.34748622532 0.166666657229} O9 1.0 9 0.0 1
8 {} {0.597486922737 0.402513077263 0} O10 1.0 10 0.0 1
8 {} {0.902513077263 0.0974869227373 0} O11 1.0 11 0.0 1
8 {} {0.65251377468 0.15251377468 0.166666657229} O12 1.0 12 0.0 1
22 {} {0.25 0.75 0} Ti13 1.0 13 0.0 1
22 {} {0 0.5 0.166664840311} Ti14 1.0 14 0.0 1
8 {} {0.34748622532 0.84748622532 0.166666657229} O15 1.0 15 0.0 1
8 {} {0.0974869227373 0.902513077263 0} O16 1.0 16 0.0 1
8 {} {0.402513077263 0.597486922737 0} O17 1.0 17 0.0 1
8 {} {0.15251377468 0.65251377468 0.166666657229} O18 1.0 18 0.0 1
22 {} {0.75 0.75 0} Ti19 1.0 19 0.0 1
22 {} {0.5 0.5 0.166664840311} Ti20 1.0 20 0.0 1
8 {} {0.84748622532 0.84748622532 0.166666657229} O21 1.0 21 0.0 1
8 {} {0.597486922737 0.902513077263 0} O22 1.0 22 0.0 1
8 {} {0.902513077263 0.597486922737 0} O23 1.0 23 0.0 1
8 {} {0.65251377468 0.65251377468 0.166666657229} O24 1.0 24 0.0 1
22 {} {0.25 0.25 0.333335159689} Ti25 1.0 25 0.0 1
22 {} {0 0 0.5} Ti26 1.0 26 0.0 1
8 {} {0.347486922737 0.347486922737 0.5} O27 1.0 27 0.0 1
8 {} {0.0974862253204 0.40251377468 0.333333342771} O28 1.0 28 0.0 1
8 {} {0.40251377468 0.0974862253204 0.333333342771} O29 1.0 29 0.0 1
8 {} {0.152513077263 0.152513077263 0.5} O30 1.0 30 0.0 1
22 {} {0.75 0.25 0.333335159689} Ti31 1.0 31 0.0 1
22 {} {0.5 0 0.5} Ti32 1.0 32 0.0 1
8 {} {0.847486922737 0.347486922737 0.5} O33 1.0 33 0.0 1
8 {} {0.59748622532 0.40251377468 0.333333342771} O34 1.0 34 0.0 1
8 {} {0.90251377468 0.0974862253204 0.333333342771} O35 1.0 35 0.0 1
8 {} {0.652513077263 0.152513077263 0.5} O36 1.0 36 0.0 1
22 {} {0.25 0.75 0.333335159689} Ti37 1.0 37 0.0 1
22 {} {0 0.5 0.5} Ti38 1.0 38 0.0 1
8 {} {0.347486922737 0.847486922737 0.5} O39 1.0 39 0.0 1
8 {} {0.0974862253204 0.90251377468 0.333333342771} O40 1.0 40 0.0 1
8 {} {0.40251377468 0.59748622532 0.333333342771} O41 1.0 41 0.0 1
8 {} {0.152513077263 0.652513077263 0.5} O42 1.0 42 0.0 1
22 {} {0.75 0.75 0.333335159689} Ti43 1.0 43 0.0 1
22 {} {0.5 0.5 0.5} Ti44 1.0 44 0.0 1
8 {} {0.847486922737 0.847486922737 0.5} O45 1.0 45 0.0 1
8 {} {0.59748622532 0.90251377468 0.333333342771} O46 1.0 46 0.0 1
8 {} {0.90251377468 0.59748622532 0.333333342771} O47 1.0 47 0.0 1
8 {} {0.652513077263 0.652513077263 0.5} O48 1.0 48 0.0 1
22 {} {0.25 0.25 0.666664840311} Ti49 1.0 49 0.0 1
22 {} {0 0 0.833335159689} Ti50 1.0 50 0.0 1
8 {} {0.34748622532 0.34748622532 0.833333342771} O51 1.0 51 0.0 1
8 {} {0.0974862253204 0.40251377468 0.666666657229} O52 1.0 52 0.0 1
8 {} {0.40251377468 0.0974862253204 0.666666657229} O53 1.0 53 0.0 1
8 {} {0.15251377468 0.15251377468 0.833333342771} O54 1.0 54 0.0 1
22 {} {0.75 0.25 0.666664840311} Ti55 1.0 55 0.0 1
22 {} {0.5 0 0.833335159689} Ti56 1.0 56 0.0 1
8 {} {0.84748622532 0.34748622532 0.833333342771} O57 1.0 57 0.0 1
8 {} {0.59748622532 0.40251377468 0.666666657229} O58 1.0 58 0.0 1
8 {} {0.90251377468 0.0974862253204 0.666666657229} O59 1.0 59 0.0 1
8 {} {0.65251377468 0.15251377468 0.833333342771} O60 1.0 60 0.0 1
22 {} {0.25 0.75 0.666664840311} Ti61 1.0 61 0.0 1
22 {} {0 0.5 0.833335159689} Ti62 1.0 62 0.0 1
8 {} {0.34748622532 0.84748622532 0.833333342771} O63 1.0 63 0.0 1
8 {} {0.0974862253204 0.90251377468 0.666666657229} O64 1.0 64 0.0 1
8 {} {0.40251377468 0.59748622532 0.666666657229} O65 1.0 65 0.0 1
8 {} {0.15251377468 0.65251377468 0.833333342771} O66 1.0 66 0.0 1
22 {} {0.75 0.75 0.666664840311} Ti67 1.0 67 0.0 1
22 {} {0.5 0.5 0.833335159689} Ti68 1.0 68 0.0 1
8 {} {0.84748622532 0.84748622532 0.833333342771} O69 1.0 69 0.0 1
8 {} {0.59748622532 0.90251377468 0.666666657229} O70 1.0 70 0.0 1
8 {} {0.90251377468 0.59748622532 0.666666657229} O71 1.0 71 0.0 1
8 {} {0.65251377468 0.65251377468 0.833333342771} O72 1.0 72 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} {9.2923379256 9.2923379256 8.90302497246 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.2923379256 0 0} {0 9.2923379256 0} {0 0 8.90302497246}} {{0.107615543904 0 0} {0 0.107615543904 0} {0 0 0.112321374262}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
58 49 0 0
36 17 0 0
22 13 0 0
16 12 0 0
31 7 0 0
69 31 0 0
71 67 0 0
36 14 0 0
38 31 0 0
65 60 0 0
50 0 0 0
21 7 0 0
56 54 0 0
22 18 0 0
68 18 0 0
32 30 0 0
61 37 0 0
29 24 0 0
61 22 0 0
48 24 0 0
43 26 0 0
25 1 0 0
64 43 0 0
13 8 0 0
61 3 0 0
71 66 0 0
53 48 0 0
46 13 0 0
21 18 0 0
45 7 0 0
66 47 0 0
46 42 0 0
15 1 0 0
28 24 0 0
67 50 0 0
60 12 0 0
2 0 0 0
52 31 0 0
42 23 0 0
66 44 0 0
34 25 0 0
36 12 0 0
31 28 0 0
42 20 0 0
62 12 0 0
52 48 0 0
7 4 0 0
10 1 0 0
20 18 0 0
62 60 0 0
59 54 0 0
13 3 0 0
27 24 0 0
60 38 0 0
35 30 0 0
54 30 0 0
49 10 0 0
42 18 0 0
43 19 0 0
51 48 0 0
17 13 0 0
58 54 0 0
26 24 0 0
10 6 0 0
62 55 0 0
61 13 0 0
66 42 0 0
34 30 0 0
61 51 0 0
67 9 0 0
56 6 0 0
23 19 0 0
37 32 0 0
50 48 0 0
17 12 0 0
49 25 0 0
57 54 0 0
8 6 0 0
63 49 0 0
11 6 0 0
30 6 0 0
33 30 0 0
61 56 0 0
24 5 0 0
54 6 0 0
5 0 0 0
27 13 0 0
67 64 0 0
48 29 0 0
71 18 0 0
47 43 0 0
29 25 0 0
43 40 0 0
39 1 0 0
19 9 0 0
68 49 0 0
23 18 0 0
37 13 0 0
55 7 0 0
64 60 0 0
51 37 0 0
44 25 0 0
3 0 0 0
70 61 0 0
4 0 0 0
53 49 0 0
40 19 0 0
47 42 0 0
38 36 0 0
63 25 0 0
55 31 0 0
63 60 0 0
14 12 0 0
11 7 0 0
57 43 0 0
66 18 0 0
53 0 0 0
59 55 0 0
24 2 0 0
54 35 0 0
67 43 0 0
35 31 0 0
48 0 0 0
67 19 0 0
30 11 0 0
70 37 0 0
39 25 0 0
28 7 0 0
49 15 0 0
37 27 0 0
48 26 0 0
14 7 0 0
68 66 0 0
58 25 0 0
44 42 0 0
65 12 0 0
69 55 0 0
9 6 0 0
46 37 0 0
5 1 0 0
19 16 0 0
65 61 0 0
60 41 0 0
49 1 0 0
41 36 0 0
60 36 0 0
67 57 0 0
43 33 0 0
54 32 0 0
55 4 0 0
59 6 0 0
39 36 0 0
40 36 0 0
15 12 0 0
30 8 0 0
45 31 0 0
19 2 0 0
55 21 0 0
20 1 0 0
33 19 0 0
34 1 0 0
67 16 0 0
70 66 0 0
69 66 0 0
45 42 0 0
55 52 0 0
24 0 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 49 58 {-1 0 0} 0
1 17 36 {0 0 0} 0
2 22 13 {1 0 0} 0
3 16 12 {0 0 0} 0
4 31 7 {0 0 0} 0
5 69 31 {0 1 0} 0
6 67 71 {0 0 0} 0
7 36 14 {0 0 0} 0
8 38 31 {0 1 0} 0
9 65 60 {0 0 0} 0
10 0 50 {0 0 -1} 0
11 21 7 {0 1 0} 0
12 56 54 {0 0 0} 0
13 18 22 {0 0 0} 0
14 68 18 {0 0 1} 0
15 32 30 {0 0 0} 0
16 61 37 {0 0 0} 0
17 24 29 {0 0 0} 0
18 61 22 {-1 0 1} 0
19 24 48 {0 0 0} 0
20 43 26 {0 0 0} 0
21 25 1 {0 0 0} 0
22 43 64 {0 0 0} 0
23 13 8 {-1 0 0} 0
24 61 3 {0 0 1} 0
25 71 66 {0 0 0} 0
26 48 53 {0 0 0} 0
27 13 46 {-1 0 0} 0
28 18 21 {0 0 0} 0
29 7 45 {0 -1 0} 0
30 47 66 {0 0 0} 0
31 46 42 {0 0 0} 0
32 15 1 {0 1 0} 0
33 24 28 {0 0 0} 0
34 67 50 {0 0 0} 0
35 60 12 {0 0 1} 0
36 2 0 {0 0 0} 0
37 52 31 {0 0 0} 0
38 23 42 {0 0 0} 0
39 66 44 {0 0 0} 0
40 25 34 {-1 0 0} 0
41 36 12 {0 0 0} 0
42 28 31 {0 0 0} 0
43 42 20 {0 0 0} 0
44 12 62 {0 0 -1} 0
45 48 52 {0 0 0} 0
46 7 4 {0 0 0} 0
47 10 1 {1 0 0} 0
48 18 20 {0 0 0} 0
49 62 60 {0 0 0} 0
50 54 59 {0 0 0} 0
51 13 3 {0 0 0} 0
52 24 27 {0 0 0} 0
53 38 60 {0 0 0} 0
54 30 35 {0 0 0} 0
55 30 54 {0 0 0} 0
56 49 10 {-1 0 1} 0
57 42 18 {0 0 0} 0
58 19 43 {0 0 0} 0
59 48 51 {0 0 0} 0
60 17 13 {0 0 0} 0
61 54 58 {0 0 0} 0
62 24 26 {0 0 0} 0
63 10 6 {0 0 0} 0
64 55 62 {0 -1 0} 0
65 13 61 {0 0 -1} 0
66 66 42 {0 0 0} 0
67 30 34 {0 0 0} 0
68 51 61 {0 0 0} 0
69 67 9 {0 0 1} 0
70 6 56 {0 0 -1} 0
71 19 23 {0 0 0} 0
72 32 37 {1 0 0} 0
73 48 50 {0 0 0} 0
74 17 12 {0 0 0} 0
75 25 49 {0 0 0} 0
76 54 57 {0 0 0} 0
77 8 6 {0 0 0} 0
78 63 49 {0 1 0} 0
79 6 11 {0 0 0} 0
80 6 30 {0 0 0} 0
81 30 33 {0 0 0} 0
82 56 61 {1 0 0} 0
83 5 24 {0 0 0} 0
84 6 54 {0 0 -1} 0
85 0 5 {0 0 0} 0
86 13 27 {0 0 0} 0
87 64 67 {0 0 0} 0
88 48 29 {0 0 0} 0
89 18 71 {0 0 -1} 0
90 47 43 {0 0 0} 0
91 25 29 {0 0 0} 0
92 40 43 {0 0 0} 0
93 1 39 {0 -1 0} 0
94 19 9 {0 0 0} 0
95 68 49 {1 1 0} 0
96 23 18 {0 0 0} 0
97 37 13 {0 0 0} 0
98 7 55 {0 0 -1} 0
99 60 64 {0 0 0} 0
100 37 51 {0 0 0} 0
101 44 25 {1 1 0} 0
102 3 0 {0 0 0} 0
103 61 70 {-1 0 0} 0
104 0 4 {0 0 0} 0
105 49 53 {0 0 0} 0
106 19 40 {0 0 0} 0
107 47 42 {0 0 0} 0
108 38 36 {0 0 0} 0
109 25 63 {0 -1 0} 0
110 31 55 {0 0 0} 0
111 60 63 {0 0 0} 0
112 14 12 {0 0 0} 0
113 11 7 {0 0 0} 0
114 43 57 {0 0 0} 0
115 18 66 {0 0 -1} 0
116 0 53 {0 0 -1} 0
117 55 59 {0 0 0} 0
118 2 24 {0 0 0} 0
119 54 35 {0 0 0} 0
120 67 43 {0 0 0} 0
121 31 35 {0 0 0} 0
122 48 0 {0 0 1} 0
123 19 67 {0 0 -1} 0
124 30 11 {0 0 0} 0
125 37 70 {-1 0 0} 0
126 25 39 {0 -1 0} 0
127 28 7 {0 0 0} 0
128 15 49 {0 1 -1} 0
129 27 37 {0 0 0} 0
130 48 26 {0 0 0} 0
131 14 7 {0 1 0} 0
132 68 66 {0 0 0} 0
133 25 58 {-1 0 0} 0
134 44 42 {0 0 0} 0
135 65 12 {0 0 1} 0
136 55 69 {0 -1 0} 0
137 9 6 {0 0 0} 0
138 37 46 {-1 0 0} 0
139 1 5 {0 0 0} 0
140 16 19 {0 0 0} 0
141 61 65 {0 0 0} 0
142 60 41 {0 0 0} 0
143 1 49 {0 0 -1} 0
144 36 41 {0 0 0} 0
145 36 60 {0 0 0} 0
146 57 67 {0 0 0} 0
147 33 43 {0 0 0} 0
148 54 32 {0 0 0} 0
149 4 55 {0 0 -1} 0
150 59 6 {0 0 1} 0
151 36 39 {0 0 0} 0
152 36 40 {0 0 0} 0
153 12 15 {0 0 0} 0
154 30 8 {0 0 0} 0
155 31 45 {0 -1 0} 0
156 2 19 {0 0 0} 0
157 21 55 {0 1 -1} 0
158 1 20 {-1 -1 0} 0
159 19 33 {0 0 0} 0
160 34 1 {1 0 0} 0
161 16 67 {0 0 -1} 0
162 66 70 {0 0 0} 0
163 66 69 {0 0 0} 0
164 42 45 {0 0 0} 0
165 52 55 {0 0 0} 0
166 0 24 {0 0 0} 0
167 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