./1.sci output for 776: heter_biocl_ws2
Status:
finished
#MD System 2.0
@Title heter_biocl_ws2.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
WyckoffPosition int -1
@end
@data
74 {} {0.125804891373 0.422306747678 0.0987951060602} W1 1.0 1 1
74 {} {0.000438242235892 0.172739549895 0.0979402092659} W2 1.0 2 1
16 {} {0.125209603552 0.0872336278862 0.0494371217252} S3 1.0 3 1
16 {} {0.00126338191403 0.337307736348 0.049505256016} S4 1.0 4 1
16 {} {0.126050877982 0.0874473339538 0.14645651236} S5 1.0 5 1
16 {} {0.000185968551683 0.336845804809 0.146864383298} S6 1.0 6 1
74 {} {0.375585186472 0.422178324834 0.0987462722362} W7 1.0 7 1
74 {} {0.250941062147 0.172490308034 0.0975839030541} W8 1.0 8 1
16 {} {0.376572233214 0.087082143209 0.049487382322} S9 1.0 9 1
16 {} {0.25097316134 0.336985344856 0.049562318587} S10 1.0 10 1
16 {} {0.375789649237 0.0875707405438 0.146455237465} S11 1.0 11 1
16 {} {0.250989319824 0.33546057631 0.14713265154} S12 1.0 12 1
74 {} {0.625849303006 0.422803238646 0.0977451195871} W13 1.0 13 1
74 {} {0.501384120562 0.172717717279 0.0979955092965} W14 1.0 14 1
16 {} {0.626229869477 0.0871176174939 0.0496931454498} S15 1.0 15 1
16 {} {0.500573456662 0.337192392938 0.0495115286013} S16 1.0 16 1
16 {} {0.626023075325 0.0863854947229 0.14667228386} S17 1.0 17 1
16 {} {0.501680771761 0.336832931818 0.14686961426} S18 1.0 18 1
74 {} {0.875859972035 0.42291644099 0.0979614591123} W19 1.0 19 1
74 {} {0.750836689728 0.173048255995 0.0987232178309} W20 1.0 20 1
16 {} {0.875651049967 0.0871969487937 0.0497028767956} S21 1.0 21 1
16 {} {0.750907200966 0.337650885031 0.0493846881396} S22 1.0 22 1
16 {} {0.875770324335 0.0863969994332 0.146685741811} S23 1.0 23 1
16 {} {0.750978377013 0.338085458952 0.14635916709} S24 1.0 24 1
74 {} {0.125770883867 0.922057273752 0.0983821403074} W25 1.0 25 1
74 {} {0.00130801333713 0.671234178173 0.0983846215385} W26 1.0 26 1
16 {} {0.12563903775 0.586737760241 0.0493427584569} S27 1.0 27 1
16 {} {0.00127158938248 0.83677762787 0.049582585334} S28 1.0 28 1
16 {} {0.126820677773 0.587299892523 0.146303269043} S29 1.0 29 1
16 {} {0.000642508465723 0.837728925096 0.146630167571} S30 1.0 30 1
74 {} {0.376024570763 0.922071659349 0.0983325649512} W31 1.0 31 1
74 {} {0.250772931913 0.671378027657 0.0980473037151} W32 1.0 32 1
16 {} {0.376365634986 0.58663713968 0.0493312780598} S33 1.0 33 1
16 {} {0.250900501332 0.837960315121 0.0495742143945} S34 1.0 34 1
16 {} {0.374959720527 0.587166833794 0.146333429427} S35 1.0 35 1
16 {} {0.250925305796 0.83818402767 0.146844835818} S36 1.0 36 1
74 {} {0.625963985997 0.921454996271 0.0978438534068} W37 1.0 37 1
74 {} {0.500273336956 0.671111621816 0.0984427790301} W38 1.0 38 1
16 {} {0.62606872141 0.587705468463 0.0497652211395} S39 1.0 39 1
16 {} {0.500497783873 0.836717425154 0.0495950832648} S40 1.0 40 1
16 {} {0.62500326364 0.587411177608 0.147201573064} S41 1.0 41 1
16 {} {0.501170037536 0.837519786822 0.146617712585} S42 1.0 42 1
74 {} {0.875680974167 0.921509009768 0.0978276294933} W43 1.0 43 1
74 {} {0.750808031909 0.670778003545 0.098490551257} W44 1.0 44 1
16 {} {0.875895614468 0.587706751389 0.049729313194} S45 1.0 45 1
16 {} {0.75092264551 0.835875773854 0.0494133095404} S46 1.0 46 1
16 {} {0.87676853389 0.587402623406 0.147219216114} S47 1.0 47 1
16 {} {0.750940197786 0.836944392808 0.146363935262} S48 1.0 48 1
83 {} {0.25148430993 0.111244664566 0.286965816428} Bi49 1.0 49 1
83 {} {0.0849829374928 0.277858605787 0.364744471369} Bi50 1.0 50 1
17 {} {0.0828510160814 0.270539289946 0.243708411941} Cl51 1.0 51 1
17 {} {0.251356191008 0.10939834564 0.407763142939} Cl52 1.0 52 1
8 {} {0.251657838902 0.277231858293 0.326747873683} O53 1.0 53 1
8 {} {0.084841138658 0.109941925662 0.325018843711} O54 1.0 54 1
83 {} {0.584733323312 0.111562234791 0.286306796526} Bi55 1.0 55 1
83 {} {0.418273634173 0.277964786551 0.364738534266} Bi56 1.0 56 1
17 {} {0.420201431853 0.270549453865 0.243677765731} Cl57 1.0 57 1
17 {} {0.584760171841 0.109642062645 0.407935072224} Cl58 1.0 58 1
8 {} {0.584819395239 0.276225907713 0.326512478572} O59 1.0 59 1
8 {} {0.418139851168 0.109910286373 0.325012673056} O60 1.0 60 1
83 {} {0.918348476245 0.11151961637 0.286321215563} Bi61 1.0 61 1
83 {} {0.751557680602 0.277631219731 0.364592896924} Bi62 1.0 62 1
17 {} {0.75151113954 0.272466789004 0.243169822299} Cl63 1.0 63 1
17 {} {0.918051298258 0.109636626788 0.407937253318} Cl64 1.0 64 1
8 {} {0.918318750045 0.276167707767 0.326520927427} O65 1.0 65 1
8 {} {0.751517287792 0.110017537681 0.324516883928} O66 1.0 66 1
83 {} {0.251578206342 0.445418536089 0.285911258979} Bi67 1.0 67 1
83 {} {0.0844567048873 0.609886290918 0.364513770354} Bi68 1.0 68 1
17 {} {0.0856879230166 0.601283186146 0.243871519879} Cl69 1.0 69 1
17 {} {0.251691301897 0.444114500203 0.407752373203} Cl70 1.0 70 1
8 {} {0.251584758945 0.609242275364 0.326461759353} O71 1.0 71 1
8 {} {0.0850245202987 0.443241338981 0.3245215736} O72 1.0 72 1
83 {} {0.585062508618 0.444769459381 0.285745193479} Bi73 1.0 73 1
83 {} {0.41858712278 0.610013256455 0.364475923255} Bi74 1.0 74 1
17 {} {0.417208467884 0.601311731674 0.243804068875} Cl75 1.0 75 1
17 {} {0.585519663238 0.442733234066 0.407743163555} Cl76 1.0 76 1
8 {} {0.584918361984 0.609079274403 0.326695656896} O77 1.0 77 1
8 {} {0.418129076598 0.44326688765 0.324490709215} O78 1.0 78 1
83 {} {0.918228996197 0.444672923129 0.285785887109} Bi79 1.0 79 1
83 {} {0.751480696299 0.609783935946 0.364676458279} Bi80 1.0 80 1
17 {} {0.751557532858 0.60112932654 0.243927671235} Cl81 1.0 81 1
17 {} {0.917888896103 0.442584034099 0.407714667438} Cl82 1.0 82 1
8 {} {0.918217887601 0.608982545638 0.32673117685} O83 1.0 83 1
8 {} {0.751580342234 0.44316696559 0.324564088855} O84 1.0 84 1
83 {} {0.251331175981 0.777822457799 0.285691916082} Bi85 1.0 85 1
83 {} {0.084992427255 0.942714901561 0.364790194972} Bi86 1.0 86 1
17 {} {0.084886013935 0.935780345599 0.243612323134} Cl87 1.0 87 1
17 {} {0.251387373524 0.777146932637 0.40801060812} Cl88 1.0 88 1
8 {} {0.251565887423 0.941564866335 0.326586554655} O89 1.0 89 1
8 {} {0.0850355718222 0.776216527678 0.324571308366} O90 1.0 90 1
83 {} {0.584801128841 0.778363901902 0.286326676032} Bi91 1.0 91 1
83 {} {0.418057358712 0.942737564241 0.364750551665} Bi92 1.0 92 1
17 {} {0.417936319046 0.935704776702 0.243558935232} Cl93 1.0 93 1
17 {} {0.585436566987 0.777740093808 0.407876226627} Cl94 1.0 94 1
8 {} {0.584737024352 0.942591250354 0.326553994424} O95 1.0 95 1
8 {} {0.417967700531 0.776319821143 0.324519972952} O96 1.0 96 1
83 {} {0.918190975855 0.778236446716 0.286349207569} Bi97 1.0 97 1
83 {} {0.751511558342 0.943457924984 0.364696556166} Bi98 1.0 98 1
17 {} {0.751530511738 0.93199692415 0.243942131171} Cl99 1.0 99 1
17 {} {0.917831603766 0.777717229769 0.407891671624} Cl100 1.0 100 1
8 {} {0.918360128355 0.942578598349 0.326528951281} O101 1.0 101 1
8 {} {0.751616041898 0.776192182552 0.324875567884} O102 1.0 102 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} {12.2261 11.3729 32.4868 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{12.2261 0 0} {0 11.3729 0} {0 0 32.4868}} {{0.0817922313739 0 0} {0 0.0879283208329 0} {0 0 0.0307817328884}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
100 97 0 0
32 31 0 0
95 84 0 0
101 90 0 0
30 8 0 0
89 84 0 0
71 67 0 0
38 37 0 0
89 67 0 0
17 6 0 0
22 19 0 0
19 14 0 0
95 73 0 0
65 60 0 0
14 13 0 0
46 43 0 0
85 53 0 0
94 54 0 0
39 30 0 0
100 96 0 0
44 25 0 0
96 89 0 0
29 24 0 0
91 88 0 0
43 38 0 0
2 1 0 0
70 67 0 0
15 6 0 0
100 60 0 0
34 6 0 0
18 3 0 0
95 91 0 0
77 73 0 0
45 43 0 0
9 0 0 0
24 2 0 0
71 66 0 0
53 48 0 0
21 18 0 0
45 36 0 0
52 49 0 0
21 12 0 0
31 28 0 0
95 90 0 0
76 73 0 0
44 43 0 0
27 25 0 0
52 48 0 0
7 4 0 0
60 53 0 0
59 54 0 0
27 24 0 0
10 7 0 0
59 48 0 0
88 48 0 0
32 6 0 0
35 30 0 0
35 24 0 0
78 64 0 0
37 34 0 0
36 16 0 0
101 79 0 0
83 78 0 0
17 13 0 0
13 10 0 0
76 72 0 0
58 54 0 0
8 7 0 0
82 79 0 0
42 29 0 0
66 52 0 0
61 58 0 0
47 36 0 0
78 71 0 0
100 85 0 0
23 19 0 0
23 12 0 0
82 78 0 0
7 2 0 0
101 97 0 0
33 31 0 0
17 12 0 0
90 76 0 0
11 6 0 0
33 30 0 0
30 10 0 0
97 65 0 0
65 54 0 0
3 1 0 0
5 0 0 0
46 25 0 0
36 14 0 0
41 30 0 0
101 96 0 0
47 43 0 0
29 25 0 0
84 70 0 0
43 40 0 0
42 22 0 0
46 18 0 0
88 84 0 0
64 49 0 0
23 18 0 0
37 32 0 0
64 60 0 0
42 27 0 0
96 82 0 0
77 66 0 0
3 0 0 0
53 49 0 0
21 19 0 0
40 12 0 0
77 55 0 0
26 0 0 0
28 25 0 0
47 42 0 0
24 4 0 0
11 7 0 0
20 19 0 0
20 1 0 0
97 94 0 0
71 49 0 0
38 12 0 0
59 55 0 0
73 70 0 0
42 20 0 0
35 31 0 0
94 90 0 0
9 7 0 0
83 79 0 0
83 72 0 0
77 72 0 0
58 55 0 0
26 25 0 0
82 67 0 0
83 61 0 0
34 31 0 0
9 6 0 0
31 26 0 0
4 1 0 0
89 85 0 0
5 1 0 0
19 16 0 0
65 61 0 0
11 0 0 0
41 36 0 0
18 5 0 0
33 24 0 0
88 85 0 0
39 37 0 0
40 37 0 0
64 61 0 0
28 0 0 0
15 13 0 0
39 36 0 0
72 58 0 0
15 12 0 0
13 8 0 0
94 91 0 0
44 18 0 0
70 66 0 0
22 1 0 0
91 59 0 0
45 42 0 0
79 76 0 0
55 52 0 0
41 37 0 0
16 13 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 100 97 {0 0 0} 0
1 32 31 {0 0 0} 0
2 84 95 {0 0 0} 0
3 90 101 {0 0 0} 0
4 30 8 {0 1 0} 0
5 89 84 {0 0 0} 0
6 67 71 {0 0 0} 0
7 37 38 {0 0 0} 0
8 67 89 {0 0 0} 0
9 17 6 {0 0 0} 0
10 22 19 {0 0 0} 0
11 14 19 {0 0 0} 0
12 95 73 {0 0 0} 0
13 65 60 {0 0 0} 0
14 13 14 {0 0 0} 0
15 43 46 {0 0 0} 0
16 53 85 {0 -1 0} 0
17 94 54 {0 1 0} 0
18 39 30 {0 0 0} 0
19 100 96 {0 0 0} 0
20 44 25 {1 0 0} 0
21 96 89 {1 0 0} 0
22 24 29 {0 0 0} 0
23 91 88 {0 0 0} 0
24 38 43 {0 0 0} 0
25 2 1 {0 0 0} 0
26 67 70 {0 0 0} 0
27 6 15 {0 0 0} 0
28 60 100 {0 -1 0} 0
29 6 34 {0 0 0} 0
30 18 3 {1 0 0} 0
31 95 91 {0 0 0} 0
32 73 77 {0 0 0} 0
33 43 45 {0 0 0} 0
34 0 9 {0 0 0} 0
35 24 2 {0 1 0} 0
36 71 66 {0 0 0} 0
37 48 53 {0 0 0} 0
38 18 21 {0 0 0} 0
39 45 36 {0 0 0} 0
40 52 49 {0 0 0} 0
41 21 12 {0 0 0} 0
42 28 31 {0 0 0} 0
43 95 90 {0 0 0} 0
44 73 76 {0 0 0} 0
45 43 44 {0 0 0} 0
46 27 25 {0 0 0} 0
47 48 52 {0 0 0} 0
48 7 4 {0 0 0} 0
49 53 60 {-1 0 0} 0
50 54 59 {0 0 0} 0
51 24 27 {0 0 0} 0
52 10 7 {0 0 0} 0
53 59 48 {0 0 0} 0
54 48 88 {0 -1 0} 0
55 6 32 {0 0 0} 0
56 30 35 {0 0 0} 0
57 35 24 {0 0 0} 0
58 78 64 {0 0 0} 0
59 34 37 {0 0 0} 0
60 36 16 {0 1 0} 0
61 101 79 {0 0 0} 0
62 78 83 {0 0 0} 0
63 17 13 {0 0 0} 0
64 10 13 {0 0 0} 0
65 76 72 {0 0 0} 0
66 54 58 {0 0 0} 0
67 8 7 {0 0 0} 0
68 82 79 {0 0 0} 0
69 42 29 {1 0 0} 0
70 52 66 {0 0 0} 0
71 58 61 {0 0 0} 0
72 36 47 {0 0 0} 0
73 71 78 {-1 0 0} 0
74 100 85 {1 0 0} 0
75 19 23 {0 0 0} 0
76 12 23 {0 0 0} 0
77 78 82 {0 0 0} 0
78 7 2 {0 0 0} 0
79 101 97 {0 0 0} 0
80 33 31 {0 0 0} 0
81 17 12 {0 0 0} 0
82 76 90 {0 0 0} 0
83 6 11 {0 0 0} 0
84 30 33 {0 0 0} 0
85 10 30 {0 -1 0} 0
86 97 65 {0 1 0} 0
87 65 54 {0 0 0} 0
88 3 1 {0 0 0} 0
89 0 5 {0 0 0} 0
90 25 46 {-1 0 0} 0
91 36 14 {0 1 0} 0
92 41 30 {0 0 0} 0
93 101 96 {0 0 0} 0
94 47 43 {0 0 0} 0
95 25 29 {0 0 0} 0
96 84 70 {0 0 0} 0
97 40 43 {0 0 0} 0
98 42 22 {0 1 0} 0
99 46 18 {0 0 0} 0
100 84 88 {0 0 0} 0
101 49 64 {-1 0 0} 0
102 23 18 {0 0 0} 0
103 37 32 {0 0 0} 0
104 60 64 {0 0 0} 0
105 42 27 {1 0 0} 0
106 82 96 {0 0 0} 0
107 66 77 {0 0 0} 0
108 3 0 {0 0 0} 0
109 49 53 {0 0 0} 0
110 19 21 {0 0 0} 0
111 12 40 {0 0 0} 0
112 77 55 {0 0 0} 0
113 26 0 {0 0 0} 0
114 25 28 {0 0 0} 0
115 47 42 {0 0 0} 0
116 4 24 {0 -1 0} 0
117 11 7 {0 0 0} 0
118 19 20 {0 0 0} 0
119 20 1 {1 0 0} 0
120 94 97 {0 0 0} 0
121 49 71 {0 0 0} 0
122 12 38 {0 0 0} 0
123 55 59 {0 0 0} 0
124 70 73 {0 0 0} 0
125 42 20 {0 1 0} 0
126 31 35 {0 0 0} 0
127 90 94 {0 0 0} 0
128 9 7 {0 0 0} 0
129 79 83 {0 0 0} 0
130 72 83 {0 0 0} 0
131 77 72 {0 0 0} 0
132 55 58 {0 0 0} 0
133 25 26 {0 0 0} 0
134 82 67 {1 0 0} 0
135 83 61 {0 0 0} 0
136 31 34 {0 0 0} 0
137 9 6 {0 0 0} 0
138 26 31 {0 0 0} 0
139 4 1 {0 0 0} 0
140 85 89 {0 0 0} 0
141 1 5 {0 0 0} 0
142 16 19 {0 0 0} 0
143 61 65 {0 0 0} 0
144 0 11 {0 0 0} 0
145 36 41 {0 0 0} 0
146 5 18 {-1 0 0} 0
147 33 24 {0 0 0} 0
148 85 88 {0 0 0} 0
149 39 37 {0 0 0} 0
150 40 37 {0 0 0} 0
151 61 64 {0 0 0} 0
152 0 28 {0 0 0} 0
153 15 13 {0 0 0} 0
154 36 39 {0 0 0} 0
155 58 72 {0 0 0} 0
156 12 15 {0 0 0} 0
157 8 13 {0 0 0} 0
158 91 94 {0 0 0} 0
159 44 18 {0 0 0} 0
160 66 70 {0 0 0} 0
161 1 22 {-1 0 0} 0
162 59 91 {0 -1 0} 0
163 42 45 {0 0 0} 0
164 76 79 {0 0 0} 0
165 52 55 {0 0 0} 0
166 37 41 {0 0 0} 0
167 13 16 {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