forked from danieleongari/CURATED-COFs
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy path10001N2.cif
143 lines (139 loc) · 7.68 KB
/
10001N2.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
data_crystal
_cell_length_a 18.36000
_cell_length_b 18.36000
_cell_length_c 6.72000
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
C C 0.03285 0.95047 0.25000 0.0000000000
C C 0.06972 0.89489 0.25000 0.0000000000
C C 0.05215 0.75485 0.25000 0.0000000000
C C 0.15745 0.92914 0.25000 0.0000000000
C C 0.01759 0.80696 0.25000 0.0000000000
N N 0.94823 0.91389 0.25000 0.0000000000
C C 0.19202 0.87703 0.25000 0.0000000000
C C 0.17445 0.73700 0.25000 0.0000000000
C C 0.27975 0.91129 0.25000 0.0000000000
C C 0.13989 0.78911 0.25000 0.0000000000
C C 0.31431 0.85918 0.25000 0.0000000000
N N 0.24775 0.63142 0.25000 0.0000000000
C C 0.28433 0.58338 0.25000 0.0000000000
C C 0.22875 0.49093 0.25000 0.0000000000
H H 0.00934 0.68364 0.25000 0.0000000000
H H 0.20082 0.00027 0.25000 0.0000000000
H H 0.94631 0.77793 0.25000 0.0000000000
H H 0.13163 0.66579 0.25000 0.0000000000
H H 0.38552 0.88758 0.25000 0.0000000000
H H 0.32311 0.98242 0.25000 0.0000000000
C C 0.04953 0.08238 0.25000 0.0000000000
C C 0.10511 0.17483 0.25000 0.0000000000
C C 0.24515 0.29730 0.25000 0.0000000000
C C 0.07086 0.22831 0.25000 0.0000000000
C C 0.19304 0.21063 0.25000 0.0000000000
N N 0.08611 0.03434 0.25000 0.0000000000
C C 0.12297 0.31499 0.25000 0.0000000000
C C 0.26300 0.43745 0.25000 0.0000000000
C C 0.08871 0.36846 0.25000 0.0000000000
C C 0.21089 0.35078 0.25000 0.0000000000
C C 0.14082 0.45513 0.25000 0.0000000000
N N 0.36858 0.61633 0.25000 0.0000000000
C C 0.41662 0.70095 0.25000 0.0000000000
C C 0.50907 0.73782 0.25000 0.0000000000
H H 0.31636 0.32570 0.25000 0.0000000000
H H 0.99973 0.20055 0.25000 0.0000000000
H H 0.22207 0.16838 0.25000 0.0000000000
H H 0.33421 0.46584 0.25000 0.0000000000
H H 0.11242 0.49794 0.25000 0.0000000000
H H 0.01758 0.34069 0.25000 0.0000000000
C C 0.91762 0.96715 0.25000 0.0000000000
C C 0.82517 0.93028 0.25000 0.0000000000
C C 0.70270 0.94785 0.25000 0.0000000000
C C 0.77169 0.84255 0.25000 0.0000000000
C C 0.78937 0.98241 0.25000 0.0000000000
N N 0.96566 0.05177 0.25000 0.0000000000
C C 0.68501 0.80798 0.25000 0.0000000000
C C 0.56255 0.82555 0.25000 0.0000000000
C C 0.63154 0.72025 0.25000 0.0000000000
C C 0.64922 0.86011 0.25000 0.0000000000
C C 0.54487 0.68569 0.25000 0.0000000000
N N 0.38367 0.75225 0.25000 0.0000000000
C C 0.29905 0.71567 0.25000 0.0000000000
C C 0.26218 0.77125 0.25000 0.0000000000
H H 0.67430 0.99066 0.25000 0.0000000000
H H 0.79945 0.79918 0.25000 0.0000000000
H H 0.83162 0.05369 0.25000 0.0000000000
H H 0.53416 0.86837 0.25000 0.0000000000
H H 0.50206 0.61448 0.25000 0.0000000000
H H 0.65931 0.67689 0.25000 0.0000000000
C C 0.96715 0.04953 0.75000 0.0000000000
C C 0.93028 0.10511 0.75000 0.0000000000
C C 0.94785 0.24515 0.75000 0.0000000000
C C 0.84255 0.07086 0.75000 0.0000000000
C C 0.98241 0.19304 0.75000 0.0000000000
N N 0.05177 0.08611 0.75000 0.0000000000
C C 0.80798 0.12297 0.75000 0.0000000000
C C 0.82555 0.26300 0.75000 0.0000000000
C C 0.72025 0.08871 0.75000 0.0000000000
C C 0.86011 0.21089 0.75000 0.0000000000
C C 0.68569 0.14082 0.75000 0.0000000000
N N 0.75225 0.36858 0.75000 0.0000000000
C C 0.71567 0.41662 0.75000 0.0000000000
C C 0.77125 0.50907 0.75000 0.0000000000
H H 0.99066 0.31636 0.75000 0.0000000000
H H 0.79918 0.99973 0.75000 0.0000000000
H H 0.05369 0.22207 0.75000 0.0000000000
H H 0.86837 0.33421 0.75000 0.0000000000
H H 0.61448 0.11242 0.75000 0.0000000000
H H 0.67689 0.01758 0.75000 0.0000000000
C C 0.95047 0.91762 0.75000 0.0000000000
C C 0.89489 0.82517 0.75000 0.0000000000
C C 0.75485 0.70270 0.75000 0.0000000000
C C 0.92914 0.77169 0.75000 0.0000000000
C C 0.80696 0.78937 0.75000 0.0000000000
N N 0.91389 0.96566 0.75000 0.0000000000
C C 0.87703 0.68501 0.75000 0.0000000000
C C 0.73700 0.56255 0.75000 0.0000000000
C C 0.91129 0.63154 0.75000 0.0000000000
C C 0.78911 0.64922 0.75000 0.0000000000
C C 0.85918 0.54487 0.75000 0.0000000000
N N 0.63142 0.38367 0.75000 0.0000000000
C C 0.58338 0.29905 0.75000 0.0000000000
C C 0.49093 0.26218 0.75000 0.0000000000
H H 0.68364 0.67430 0.75000 0.0000000000
H H 0.00027 0.79945 0.75000 0.0000000000
H H 0.77793 0.83162 0.75000 0.0000000000
H H 0.66579 0.53416 0.75000 0.0000000000
H H 0.88758 0.50206 0.75000 0.0000000000
H H 0.98242 0.65931 0.75000 0.0000000000
C C 0.08238 0.03285 0.75000 0.0000000000
C C 0.17483 0.06972 0.75000 0.0000000000
C C 0.29730 0.05215 0.75000 0.0000000000
C C 0.22831 0.15745 0.75000 0.0000000000
C C 0.21063 0.01759 0.75000 0.0000000000
N N 0.03434 0.94823 0.75000 0.0000000000
C C 0.31499 0.19202 0.75000 0.0000000000
C C 0.43745 0.17445 0.75000 0.0000000000
C C 0.36846 0.27975 0.75000 0.0000000000
C C 0.35078 0.13989 0.75000 0.0000000000
C C 0.45513 0.31431 0.75000 0.0000000000
N N 0.61633 0.24775 0.75000 0.0000000000
C C 0.70095 0.28433 0.75000 0.0000000000
C C 0.73782 0.22875 0.75000 0.0000000000
H H 0.32570 0.00934 0.75000 0.0000000000
H H 0.20055 0.20082 0.75000 0.0000000000
H H 0.16838 0.94631 0.75000 0.0000000000
H H 0.46584 0.13163 0.75000 0.0000000000
H H 0.49794 0.38552 0.75000 0.0000000000
H H 0.34069 0.32311 0.75000 0.0000000000