./final.sci output for 782: test-36

Status: finished

#MD System 2.0

@Title Ag_2x2x2

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	FFAtomType	string	{{}}
	FFCharge	double	0.0
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
47 {} Ag 0.0 {0 0 0} Ag1 1 0.0 1
47 {} Ag 0.0 {0 0.25 0.25} Ag2 2 0.0 1
47 {} Ag 0.0 {0.25 0 0.25} Ag3 3 0.0 1
47 {} Ag 0.0 {0.25 0.25 0} Ag4 4 0.0 1
47 {} Ag 0.0 {0 0 0.5} Ag5 5 0.0 1
47 {} Ag 0.0 {0 0.25 0.75} Ag6 6 0.0 1
47 {} Ag 0.0 {0.25 0 0.75} Ag7 7 0.0 1
47 {} Ag 0.0 {0.25 0.25 0.5} Ag8 8 0.0 1
47 {} Ag 0.0 {0 0.5 0} Ag9 9 0.0 1
47 {} Ag 0.0 {0 0.75 0.25} Ag10 10 0.0 1
47 {} Ag 0.0 {0.25 0.5 0.25} Ag11 11 0.0 1
47 {} Ag 0.0 {0.25 0.75 0} Ag12 12 0.0 1
47 {} Ag 0.0 {0 0.5 0.5} Ag13 13 0.0 1
47 {} Ag 0.0 {0 0.75 0.75} Ag14 14 0.0 1
47 {} Ag 0.0 {0.25 0.5 0.75} Ag15 15 0.0 1
47 {} Ag 0.0 {0.25 0.75 0.5} Ag16 16 0.0 1
47 {} Ag 0.0 {0.5 0 0} Ag17 17 0.0 1
47 {} Ag 0.0 {0.5 0.25 0.25} Ag18 18 0.0 1
47 {} Ag 0.0 {0.75 0 0.25} Ag19 19 0.0 1
47 {} Ag 0.0 {0.75 0.25 0} Ag20 20 0.0 1
47 {} Ag 0.0 {0.5 0 0.5} Ag21 21 0.0 1
47 {} Ag 0.0 {0.5 0.25 0.75} Ag22 22 0.0 1
47 {} Ag 0.0 {0.75 0 0.75} Ag23 23 0.0 1
47 {} Ag 0.0 {0.75 0.25 0.5} Ag24 24 0.0 1
47 {} Ag 0.0 {0.5 0.5 0} Ag25 25 0.0 1
47 {} Ag 0.0 {0.5 0.75 0.25} Ag26 26 0.0 1
47 {} Ag 0.0 {0.75 0.5 0.25} Ag27 27 0.0 1
47 {} Ag 0.0 {0.75 0.75 0} Ag28 28 0.0 1
47 {} Ag 0.0 {0.5 0.5 0.5} Ag29 29 0.0 1
47 {} Ag 0.0 {0.5 0.75 0.75} Ag30 30 0.0 1
47 {} Ag 0.0 {0.75 0.5 0.75} Ag31 31 0.0 1
47 {} Ag 0.0 {0.75 0.75 0.5} Ag32 32 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} {8.1420002 8.1420002 8.1420002 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{8.1420002 0 0} {0 8.1420002 0} {0 0 8.1420002}} {{0.122819942942 0 0} {0 0.122819942942 0} {0 0 0.122819942942}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
12 1 0 0
8 1 0 0
4 1 0 0
20 2 0 0
16 2 0 0
4 2 0 0
24 3 0 0
16 3 0 0
8 3 0 0
1 0 0 0
17 2 0 0
25 2 0 0
10 1 0 0
17 3 0 0
21 3 0 0
7 1 0 0
2 0 0 0
2 1 0 0
10 3 0 0
14 3 0 0
7 2 0 0
3 0 0 0
3 1 0 0
3 2 0 0
8 5 0 0
12 5 0 0
5 0 0 0
16 6 0 0
20 6 0 0
6 0 0 0
28 7 0 0
20 7 0 0
12 7 0 0
5 4 0 0
21 6 0 0
29 6 0 0
14 5 0 0
21 7 0 0
17 7 0 0
5 3 0 0
6 4 0 0
6 5 0 0
14 7 0 0
10 7 0 0
6 3 0 0
7 4 0 0
7 5 0 0
7 6 0 0
9 4 0 0
9 0 0 0
12 9 0 0
28 10 0 0
24 10 0 0
12 10 0 0
16 11 0 0
24 11 0 0
11 0 0 0
9 8 0 0
25 10 0 0
17 10 0 0
9 2 0 0
25 11 0 0
29 11 0 0
15 9 0 0
10 8 0 0
10 9 0 0
11 2 0 0
11 6 0 0
15 10 0 0
11 8 0 0
11 9 0 0
11 10 0 0
13 0 0 0
13 4 0 0
13 8 0 0
24 14 0 0
28 14 0 0
14 8 0 0
20 15 0 0
28 15 0 0
15 4 0 0
13 12 0 0
29 14 0 0
21 14 0 0
13 6 0 0
29 15 0 0
25 15 0 0
13 11 0 0
14 12 0 0
14 13 0 0
15 6 0 0
15 2 0 0
14 11 0 0
15 12 0 0
15 13 0 0
15 14 0 0
28 17 0 0
24 17 0 0
20 17 0 0
18 4 0 0
18 0 0 0
20 18 0 0
19 8 0 0
19 0 0 0
24 19 0 0
17 16 0 0
18 1 0 0
18 9 0 0
26 17 0 0
19 1 0 0
19 5 0 0
23 17 0 0
18 16 0 0
18 17 0 0
26 19 0 0
30 19 0 0
23 18 0 0
19 16 0 0
19 17 0 0
19 18 0 0
24 21 0 0
28 21 0 0
21 16 0 0
22 0 0 0
22 4 0 0
22 16 0 0
23 12 0 0
23 4 0 0
28 23 0 0
21 20 0 0
22 5 0 0
22 13 0 0
30 21 0 0
23 5 0 0
23 1 0 0
21 19 0 0
22 20 0 0
22 21 0 0
30 23 0 0
26 23 0 0
22 19 0 0
23 20 0 0
23 21 0 0
23 22 0 0
25 20 0 0
25 16 0 0
28 25 0 0
26 12 0 0
26 8 0 0
28 26 0 0
27 0 0 0
27 8 0 0
27 16 0 0
25 24 0 0
26 9 0 0
26 1 0 0
25 18 0 0
27 9 0 0
27 13 0 0
31 25 0 0
26 24 0 0
26 25 0 0
27 18 0 0
27 22 0 0
31 26 0 0
27 24 0 0
27 25 0 0
27 26 0 0
29 16 0 0
29 20 0 0
29 24 0 0
30 8 0 0
30 12 0 0
30 24 0 0
31 4 0 0
31 12 0 0
31 20 0 0
29 28 0 0
30 13 0 0
30 5 0 0
29 22 0 0
31 13 0 0
31 9 0 0
29 27 0 0
30 28 0 0
30 29 0 0
31 22 0 0
31 18 0 0
30 27 0 0
31 28 0 0
31 29 0 0
31 30 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 1 12 {0 0 0} 0
1 1 8 {0 0 0} 0
2 1 4 {0 0 0} 0
3 2 20 {0 0 0} 0
4 2 16 {0 0 0} 0
5 2 4 {0 0 0} 0
6 3 24 {0 0 0} 0
7 3 16 {0 0 0} 0
8 3 8 {0 0 0} 0
9 1 0 {0 0 0} 0
10 2 17 {0 0 0} 0
11 2 25 {0 -1 0} 0
12 1 10 {0 0 0} 0
13 3 17 {0 0 0} 0
14 3 21 {0 0 -1} 0
15 1 7 {0 0 0} 0
16 2 0 {0 0 0} 0
17 2 1 {0 0 0} 0
18 3 10 {0 0 0} 0
19 3 14 {0 0 -1} 0
20 2 7 {0 0 0} 0
21 3 0 {0 0 0} 0
22 3 1 {0 0 0} 0
23 3 2 {0 0 0} 0
24 5 8 {0 0 1} 0
25 5 12 {0 0 0} 0
26 5 0 {0 0 1} 0
27 6 16 {0 0 1} 0
28 6 20 {0 0 0} 0
29 6 0 {0 0 1} 0
30 7 28 {0 0 0} 0
31 7 20 {0 0 0} 0
32 7 12 {0 0 0} 0
33 5 4 {0 0 0} 0
34 6 21 {0 0 0} 0
35 6 29 {0 -1 0} 0
36 5 14 {0 0 0} 0
37 7 21 {0 0 0} 0
38 7 17 {0 0 0} 0
39 5 3 {0 0 1} 0
40 6 4 {0 0 0} 0
41 6 5 {0 0 0} 0
42 7 14 {0 0 0} 0
43 7 10 {0 0 0} 0
44 6 3 {0 0 1} 0
45 7 4 {0 0 0} 0
46 7 5 {0 0 0} 0
47 7 6 {0 0 0} 0
48 9 4 {0 1 0} 0
49 9 0 {0 1 0} 0
50 9 12 {0 0 0} 0
51 10 28 {0 0 0} 0
52 10 24 {0 0 0} 0
53 10 12 {0 0 0} 0
54 11 16 {0 1 0} 0
55 11 24 {0 0 0} 0
56 11 0 {0 1 0} 0
57 9 8 {0 0 0} 0
58 10 25 {0 0 0} 0
59 10 17 {0 0 0} 0
60 9 2 {0 1 0} 0
61 11 25 {0 0 0} 0
62 11 29 {0 0 -1} 0
63 9 15 {0 0 0} 0
64 10 8 {0 0 0} 0
65 10 9 {0 0 0} 0
66 11 2 {0 1 0} 0
67 11 6 {0 1 -1} 0
68 10 15 {0 0 0} 0
69 11 8 {0 0 0} 0
70 11 9 {0 0 0} 0
71 11 10 {0 0 0} 0
72 13 0 {0 1 1} 0
73 13 4 {0 1 0} 0
74 13 8 {0 0 1} 0
75 14 24 {0 0 1} 0
76 14 28 {0 0 0} 0
77 14 8 {0 0 1} 0
78 15 20 {0 1 0} 0
79 15 28 {0 0 0} 0
80 15 4 {0 1 0} 0
81 13 12 {0 0 0} 0
82 14 29 {0 0 0} 0
83 14 21 {0 0 0} 0
84 13 6 {0 1 0} 0
85 15 29 {0 0 0} 0
86 15 25 {0 0 0} 0
87 13 11 {0 0 1} 0
88 14 12 {0 0 0} 0
89 14 13 {0 0 0} 0
90 15 6 {0 1 0} 0
91 15 2 {0 1 0} 0
92 14 11 {0 0 1} 0
93 15 12 {0 0 0} 0
94 15 13 {0 0 0} 0
95 15 14 {0 0 0} 0
96 17 28 {0 0 0} 0
97 17 24 {0 0 0} 0
98 17 20 {0 0 0} 0
99 18 4 {1 0 0} 0
100 18 0 {1 0 0} 0
101 18 20 {0 0 0} 0
102 19 8 {1 0 0} 0
103 19 0 {1 0 0} 0
104 19 24 {0 0 0} 0
105 17 16 {0 0 0} 0
106 18 1 {1 0 0} 0
107 18 9 {1 -1 0} 0
108 17 26 {0 0 0} 0
109 19 1 {1 0 0} 0
110 19 5 {1 0 -1} 0
111 17 23 {0 0 0} 0
112 18 16 {0 0 0} 0
113 18 17 {0 0 0} 0
114 19 26 {0 0 0} 0
115 19 30 {0 0 -1} 0
116 18 23 {0 0 0} 0
117 19 16 {0 0 0} 0
118 19 17 {0 0 0} 0
119 19 18 {0 0 0} 0
120 21 24 {0 0 1} 0
121 21 28 {0 0 0} 0
122 21 16 {0 0 1} 0
123 22 0 {1 0 1} 0
124 22 4 {1 0 0} 0
125 22 16 {0 0 1} 0
126 23 12 {1 0 0} 0
127 23 4 {1 0 0} 0
128 23 28 {0 0 0} 0
129 21 20 {0 0 0} 0
130 22 5 {1 0 0} 0
131 22 13 {1 -1 0} 0
132 21 30 {0 0 0} 0
133 23 5 {1 0 0} 0
134 23 1 {1 0 0} 0
135 21 19 {0 0 1} 0
136 22 20 {0 0 0} 0
137 22 21 {0 0 0} 0
138 23 30 {0 0 0} 0
139 23 26 {0 0 0} 0
140 22 19 {0 0 1} 0
141 23 20 {0 0 0} 0
142 23 21 {0 0 0} 0
143 23 22 {0 0 0} 0
144 25 20 {0 1 0} 0
145 25 16 {0 1 0} 0
146 25 28 {0 0 0} 0
147 26 12 {1 0 0} 0
148 26 8 {1 0 0} 0
149 26 28 {0 0 0} 0
150 27 0 {1 1 0} 0
151 27 8 {1 0 0} 0
152 27 16 {0 1 0} 0
153 25 24 {0 0 0} 0
154 26 9 {1 0 0} 0
155 26 1 {1 0 0} 0
156 25 18 {0 1 0} 0
157 27 9 {1 0 0} 0
158 27 13 {1 0 -1} 0
159 25 31 {0 0 0} 0
160 26 24 {0 0 0} 0
161 26 25 {0 0 0} 0
162 27 18 {0 1 0} 0
163 27 22 {0 1 -1} 0
164 26 31 {0 0 0} 0
165 27 24 {0 0 0} 0
166 27 25 {0 0 0} 0
167 27 26 {0 0 0} 0
168 29 16 {0 1 1} 0
169 29 20 {0 1 0} 0
170 29 24 {0 0 1} 0
171 30 8 {1 0 1} 0
172 30 12 {1 0 0} 0
173 30 24 {0 0 1} 0
174 31 4 {1 1 0} 0
175 31 12 {1 0 0} 0
176 31 20 {0 1 0} 0
177 29 28 {0 0 0} 0
178 30 13 {1 0 0} 0
179 30 5 {1 0 0} 0
180 29 22 {0 1 0} 0
181 31 13 {1 0 0} 0
182 31 9 {1 0 0} 0
183 29 27 {0 0 1} 0
184 30 28 {0 0 0} 0
185 30 29 {0 0 0} 0
186 31 22 {0 1 0} 0
187 31 18 {0 1 0} 0
188 30 27 {0 0 1} 0
189 31 28 {0 0 0} 0
190 31 29 {0 0 0} 0
191 31 30 {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