./initial.sci output for 778: Layer_conf1_M_B_hs

Status: running
#MD System 2.0

@Title Layer_conf1_M_B.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
16 {} {0.464221171301 0.12514175321 0.990092347622} S1 1.0 1 1
16 {} {0.216079707861 0.999184298648 0.991441974381} S2 1.0 2 1
16 {} {0.46916896388 0.124479827254 0.0862586067881} S3 1.0 3 1
16 {} {0.219128925823 0.999993387097 0.0875884921119} S4 1.0 4 1
42 {} {0.132875419691 0.124977687964 0.0396000713138} Mo5 1.0 5 1
42 {} {0.382260069668 0.999575242228 0.0386620661452} Mo6 1.0 6 1
16 {} {0.969375395218 0.125288017761 0.991121843537} S7 1.0 7 1
16 {} {0.718710801628 0.999728927478 0.989129337069} S8 1.0 8 1
16 {} {0.966058358635 0.124904799328 0.087191537061} S9 1.0 9 1
16 {} {0.71486115766 0.00112385577715 0.0851026092129} S10 1.0 10 1
42 {} {0.631741345009 0.125035923181 0.036773728139} Mo11 1.0 11 1
42 {} {0.881737597172 0.000342030601518 0.0384393798478} Mo12 1.0 12 1
16 {} {0.464904872769 0.374610056107 0.989943971815} S13 1.0 13 1
16 {} {0.216439244666 0.250438130499 0.99138764577} S14 1.0 14 1
16 {} {0.469425750544 0.376229929291 0.0860069939852} S15 1.0 15 1
16 {} {0.219134397607 0.249875235104 0.0875696807368} S16 1.0 16 1
42 {} {0.132327465793 0.374935545069 0.0397975047168} Mo17 1.0 17 1
42 {} {0.382143478935 0.250161273285 0.0388623685395} Mo18 1.0 18 1
16 {} {0.96909770892 0.374322874573 0.991138373528} S19 1.0 19 1
16 {} {0.718697552769 0.250183566382 0.989037186075} S20 1.0 20 1
16 {} {0.965308030534 0.374844181317 0.0872094685866} S21 1.0 21 1
16 {} {0.714233195223 0.249502992539 0.0849107151122} S22 1.0 22 1
42 {} {0.63195340509 0.374969358303 0.036979241348} Mo23 1.0 23 1
42 {} {0.881831633627 0.249804562937 0.0385410659023} Mo24 1.0 24 1
16 {} {0.466636438368 0.624792830303 0.989555030687} S25 1.0 25 1
16 {} {0.215295465015 0.500734050504 0.991655282017} S26 1.0 26 1
16 {} {0.469655824271 0.625533142741 0.08546318765} S27 1.0 27 1
16 {} {0.219333293148 0.500033097578 0.0876964320586} S28 1.0 28 1
42 {} {0.131365821509 0.624977501464 0.0400279125166} Mo29 1.0 29 1
42 {} {0.382475551702 0.500437690015 0.0382779386371} Mo30 1.0 30 1
16 {} {0.968531219955 0.624624880901 0.990843613504} S31 1.0 31 1
16 {} {0.719049768125 0.500200756013 0.989451735703} S32 1.0 32 1
16 {} {0.963815217125 0.625119566179 0.0870142809948} S33 1.0 33 1
16 {} {0.715729916654 0.498735592909 0.0855100095897} S34 1.0 34 1
42 {} {0.632632348398 0.62499789502 0.0373866913907} Mo35 1.0 35 1
42 {} {0.881890229135 0.499646031647 0.0384920775904} Mo36 1.0 36 1
16 {} {0.465868605382 0.875417449499 0.989715995844} S37 1.0 37 1
16 {} {0.214918462053 0.749544927513 0.991671650212} S38 1.0 38 1
16 {} {0.469735282009 0.873761769948 0.0856551515187} S39 1.0 39 1
16 {} {0.219383916739 0.750011106816 0.0876747464623} S40 1.0 40 1
42 {} {0.131788353415 0.875007921129 0.0398752245396} Mo41 1.0 41 1
42 {} {0.382677869968 0.749784545399 0.0380050432276} Mo42 1.0 42 1
16 {} {0.968774524816 0.875654595399 0.990916969069} S43 1.0 43 1
16 {} {0.719059451767 0.749828030789 0.989504545901} S44 1.0 44 1
16 {} {0.964443272253 0.87502646202 0.0869697111303} S45 1.0 45 1
16 {} {0.716390576463 0.750563030797 0.0857745564228} S46 1.0 46 1
42 {} {0.632332731203 0.874950563638 0.0372062451948} Mo47 1.0 47 1
42 {} {0.881950292768 0.750112822732 0.0383743624893} Mo48 1.0 48 1
83 {} {0.250969759144 0.107411458868 0.222547865206} Bi1 1.0 49 1
83 {} {0.084161669812 0.273205766754 0.30107525684} Bi2 1.0 50 1
17 {} {0.0849283397425 0.271444541492 0.180536000566} Cl3 1.0 51 1
17 {} {0.251363924313 0.106048788428 0.343377037335} Cl4 1.0 52 1
8 {} {0.250716270969 0.272454400043 0.260621841949} O5 1.0 53 1
8 {} {0.0843870583461 0.106149383983 0.26290063154} O6 1.0 54 1
83 {} {0.583953533431 0.107304526952 0.22202143443} Bi7 1.0 55 1
83 {} {0.417913923709 0.273207994361 0.300509471571} Bi8 1.0 56 1
17 {} {0.416116649081 0.271414398169 0.180616378282} Cl9 1.0 57 1
17 {} {0.584589679311 0.106368198964 0.343050488835} Cl10 1.0 58 1
8 {} {0.583654949828 0.272466752236 0.259886561422} O11 1.0 59 1
8 {} {0.418210605127 0.106458422613 0.262377383411} O12 1.0 60 1
83 {} {0.918492079274 0.107456138912 0.222580681487} Bi13 1.0 61 1
83 {} {0.750369892501 0.273283478602 0.300144743102} Bi14 1.0 62 1
17 {} {0.753319298519 0.270316759083 0.182545493191} Cl15 1.0 63 1
17 {} {0.916555302731 0.106505039984 0.343387639611} Cl16 1.0 64 1
8 {} {0.918596697318 0.272437639828 0.260663904466} O17 1.0 65 1
8 {} {0.750788236551 0.106134872836 0.262304229521} O18 1.0 66 1
83 {} {0.250628003691 0.440319564766 0.222632594961} Bi19 1.0 67 1
83 {} {0.0847806493781 0.606893519289 0.300950528256} Bi20 1.0 68 1
17 {} {0.0850110586129 0.60404269688 0.1810407652} Cl21 1.0 69 1
17 {} {0.251640403154 0.440381540824 0.34360914659} Cl22 1.0 70 1
8 {} {0.250492718206 0.60605141782 0.260766984434} O23 1.0 71 1
8 {} {0.0842404596953 0.439504043092 0.263129723367} O24 1.0 72 1
83 {} {0.584059420205 0.440693279174 0.222227478914} Bi25 1.0 73 1
83 {} {0.418074103426 0.606974966173 0.30024077234} Bi26 1.0 74 1
17 {} {0.416047603921 0.602759582199 0.18221565349} Cl27 1.0 75 1
17 {} {0.584500401633 0.440111995409 0.343180529566} Cl28 1.0 76 1
8 {} {0.584850514405 0.606055128883 0.259845630301} O29 1.0 77 1
8 {} {0.418095664452 0.439298305852 0.262611901946} O30 1.0 78 1
83 {} {0.918274222919 0.440894396892 0.222757671352} Bi31 1.0 79 1
83 {} {0.750819316449 0.606786096884 0.300481990381} Bi32 1.0 80 1
17 {} {0.750932786837 0.60387224043 0.180603914791} Cl33 1.0 81 1
17 {} {0.917005833682 0.439777053896 0.34356492497} Cl34 1.0 82 1
8 {} {0.917908371111 0.606270857012 0.260498786437} O35 1.0 83 1
8 {} {0.750712433013 0.439742246596 0.262570504637} O36 1.0 84 1
83 {} {0.25015716646 0.774215338032 0.22249126662} Bi37 1.0 85 1
83 {} {0.0843215882346 0.94008884693 0.300947391545} Bi38 1.0 86 1
17 {} {0.0854660952224 0.935439918142 0.180562017582} Cl39 1.0 87 1
17 {} {0.252115958844 0.773651409972 0.343467289251} Cl40 1.0 88 1
8 {} {0.250543033149 0.939445153736 0.260572909335} O41 1.0 89 1
8 {} {0.0843985626062 0.772993470591 0.262895785278} O42 1.0 90 1
83 {} {0.584606857347 0.773628302532 0.222067956963} Bi43 1.0 91 1
83 {} {0.418095579602 0.939751959002 0.300239701748} Bi44 1.0 92 1
17 {} {0.415402951379 0.938199701126 0.181692181836} Cl45 1.0 93 1
17 {} {0.584213337622 0.773409686646 0.3430739329} Cl46 1.0 94 1
8 {} {0.58424051501 0.939352368308 0.259714219279} O47 1.0 95 1
8 {} {0.418110212671 0.772966401934 0.262414069006} O48 1.0 96 1
83 {} {0.918103890579 0.773990597746 0.222445282473} Bi49 1.0 97 1
83 {} {0.750583493725 0.940024693065 0.300109053972} Bi50 1.0 98 1
17 {} {0.752287994231 0.937472032142 0.181693699025} Cl51 1.0 99 1
17 {} {0.917224091612 0.773817363155 0.343323843467} Cl52 1.0 100 1
8 {} {0.918283219211 0.939130895429 0.260442147058} O53 1.0 101 1
8 {} {0.750383535735 0.772714650445 0.262286104269} O54 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} {11.3353 12.1827 32.5134 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.3353 0 0} {0 12.1827 0} {0 0 32.5134}} {{0.0882199853555 0 0} {0 0.0820836103655 0} {0 0 0.0307565496072}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
5 0 0 0
10 0 0 0
17 0 0 0
4 1 0 0
5 1 0 0
40 1 0 0
5 2 0 0
10 2 0 0
17 2 0 0
4 3 0 0
5 3 0 0
40 3 0 0
6 4 0 0
8 4 0 0
13 4 0 0
15 4 0 0
36 5 0 0
38 5 0 0
11 6 0 0
23 6 0 0
10 7 0 0
11 7 0 0
46 7 0 0
11 8 0 0
23 8 0 0
10 9 0 0
11 9 0 0
46 9 0 0
19 10 0 0
21 10 0 0
42 11 0 0
44 11 0 0
17 12 0 0
22 12 0 0
29 12 0 0
16 13 0 0
17 13 0 0
17 14 0 0
22 14 0 0
29 14 0 0
16 15 0 0
17 15 0 0
18 16 0 0
20 16 0 0
25 16 0 0
27 16 0 0
23 18 0 0
35 18 0 0
22 19 0 0
23 19 0 0
23 20 0 0
35 20 0 0
22 21 0 0
23 21 0 0
31 22 0 0
33 22 0 0
29 24 0 0
34 24 0 0
41 24 0 0
28 25 0 0
29 25 0 0
29 26 0 0
34 26 0 0
41 26 0 0
28 27 0 0
29 27 0 0
30 28 0 0
32 28 0 0
37 28 0 0
39 28 0 0
35 30 0 0
47 30 0 0
34 31 0 0
35 31 0 0
35 32 0 0
47 32 0 0
34 33 0 0
35 33 0 0
43 34 0 0
45 34 0 0
41 36 0 0
46 36 0 0
40 37 0 0
41 37 0 0
41 38 0 0
46 38 0 0
40 39 0 0
41 39 0 0
42 40 0 0
44 40 0 0
47 42 0 0
46 43 0 0
47 43 0 0
47 44 0 0
46 45 0 0
47 45 0 0
52 48 0 0
53 48 0 0
59 48 0 0
88 48 0 0
52 49 0 0
53 49 0 0
64 49 0 0
71 49 0 0
55 52 0 0
66 52 0 0
60 53 0 0
85 53 0 0
58 54 0 0
59 54 0 0
65 54 0 0
94 54 0 0
58 55 0 0
59 55 0 0
77 55 0 0
61 58 0 0
72 58 0 0
91 59 0 0
64 60 0 0
65 60 0 0
100 60 0 0
64 61 0 0
65 61 0 0
83 61 0 0
78 64 0 0
97 65 0 0
70 66 0 0
71 66 0 0
77 66 0 0
70 67 0 0
71 67 0 0
82 67 0 0
89 67 0 0
73 70 0 0
84 70 0 0
78 71 0 0
76 72 0 0
77 72 0 0
83 72 0 0
76 73 0 0
77 73 0 0
95 73 0 0
79 76 0 0
90 76 0 0
82 78 0 0
83 78 0 0
82 79 0 0
83 79 0 0
101 79 0 0
96 82 0 0
88 84 0 0
89 84 0 0
95 84 0 0
88 85 0 0
89 85 0 0
100 85 0 0
91 88 0 0
96 89 0 0
94 90 0 0
95 90 0 0
101 90 0 0
94 91 0 0
95 91 0 0
97 94 0 0
100 96 0 0
101 96 0 0
100 97 0 0
101 97 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 5 0 {0 1 -1} 0
1 0 10 {0 0 1} 0
2 0 17 {0 0 1} 0
3 1 4 {0 1 1} 0
4 1 5 {0 0 1} 0
5 1 40 {0 0 1} 0
6 5 2 {0 1 0} 0
7 10 2 {0 0 0} 0
8 17 2 {0 0 0} 0
9 3 4 {0 1 0} 0
10 5 3 {0 0 0} 0
11 40 3 {0 0 0} 0
12 6 4 {1 0 1} 0
13 8 4 {1 0 0} 0
14 13 4 {0 0 1} 0
15 15 4 {0 0 0} 0
16 36 5 {0 0 1} 0
17 38 5 {0 0 0} 0
18 6 11 {0 0 1} 0
19 6 23 {0 0 1} 0
20 7 10 {0 1 1} 0
21 7 11 {0 1 1} 0
22 7 46 {0 0 1} 0
23 11 8 {0 0 0} 0
24 23 8 {0 0 0} 0
25 10 9 {0 0 0} 0
26 11 9 {0 0 0} 0
27 46 9 {0 1 0} 0
28 19 10 {0 0 1} 0
29 21 10 {0 0 0} 0
30 42 11 {0 1 1} 0
31 44 11 {0 1 0} 0
32 12 17 {0 0 1} 0
33 12 22 {0 0 1} 0
34 12 29 {0 0 1} 0
35 13 16 {0 0 1} 0
36 13 17 {0 0 1} 0
37 17 14 {0 0 0} 0
38 22 14 {0 0 0} 0
39 29 14 {0 0 0} 0
40 16 15 {0 0 0} 0
41 17 15 {0 0 0} 0
42 18 16 {1 0 1} 0
43 20 16 {1 0 0} 0
44 25 16 {0 0 1} 0
45 27 16 {0 0 0} 0
46 18 23 {0 0 1} 0
47 18 35 {0 0 1} 0
48 19 22 {0 0 1} 0
49 19 23 {0 0 1} 0
50 23 20 {0 0 0} 0
51 35 20 {0 0 0} 0
52 22 21 {0 0 0} 0
53 23 21 {0 0 0} 0
54 31 22 {0 0 1} 0
55 33 22 {0 0 0} 0
56 24 29 {0 0 1} 0
57 24 34 {0 0 1} 0
58 24 41 {0 0 1} 0
59 25 28 {0 0 1} 0
60 25 29 {0 0 1} 0
61 29 26 {0 0 0} 0
62 34 26 {0 0 0} 0
63 41 26 {0 0 0} 0
64 28 27 {0 0 0} 0
65 29 27 {0 0 0} 0
66 30 28 {1 0 1} 0
67 32 28 {1 0 0} 0
68 37 28 {0 0 1} 0
69 39 28 {0 0 0} 0
70 30 35 {0 0 1} 0
71 30 47 {0 0 1} 0
72 31 34 {0 0 1} 0
73 31 35 {0 0 1} 0
74 35 32 {0 0 0} 0
75 47 32 {0 0 0} 0
76 34 33 {0 0 0} 0
77 35 33 {0 0 0} 0
78 43 34 {0 0 1} 0
79 45 34 {0 0 0} 0
80 36 41 {0 0 1} 0
81 36 46 {0 0 1} 0
82 37 40 {0 0 1} 0
83 37 41 {0 0 1} 0
84 41 38 {0 0 0} 0
85 46 38 {0 0 0} 0
86 40 39 {0 0 0} 0
87 41 39 {0 0 0} 0
88 42 40 {1 0 1} 0
89 44 40 {1 0 0} 0
90 42 47 {0 0 1} 0
91 43 46 {0 0 1} 0
92 43 47 {0 0 1} 0
93 47 44 {0 0 0} 0
94 46 45 {0 0 0} 0
95 47 45 {0 0 0} 0
96 52 48 {0 0 0} 0
97 53 48 {0 0 0} 0
98 59 48 {0 0 0} 0
99 88 48 {0 1 0} 0
100 52 49 {0 0 0} 0
101 53 49 {0 0 0} 0
102 64 49 {1 0 0} 0
103 71 49 {0 0 0} 0
104 55 52 {0 0 0} 0
105 66 52 {0 0 0} 0
106 60 53 {1 0 0} 0
107 85 53 {0 1 0} 0
108 58 54 {0 0 0} 0
109 59 54 {0 0 0} 0
110 65 54 {0 0 0} 0
111 94 54 {0 1 0} 0
112 58 55 {0 0 0} 0
113 59 55 {0 0 0} 0
114 77 55 {0 0 0} 0
115 61 58 {0 0 0} 0
116 72 58 {0 0 0} 0
117 91 59 {0 1 0} 0
118 64 60 {0 0 0} 0
119 65 60 {0 0 0} 0
120 100 60 {0 1 0} 0
121 64 61 {0 0 0} 0
122 65 61 {0 0 0} 0
123 83 61 {0 0 0} 0
124 78 64 {0 0 0} 0
125 97 65 {0 1 0} 0
126 70 66 {0 0 0} 0
127 71 66 {0 0 0} 0
128 77 66 {0 0 0} 0
129 70 67 {0 0 0} 0
130 71 67 {0 0 0} 0
131 82 67 {1 0 0} 0
132 89 67 {0 0 0} 0
133 73 70 {0 0 0} 0
134 84 70 {0 0 0} 0
135 78 71 {1 0 0} 0
136 76 72 {0 0 0} 0
137 77 72 {0 0 0} 0
138 83 72 {0 0 0} 0
139 76 73 {0 0 0} 0
140 77 73 {0 0 0} 0
141 95 73 {0 0 0} 0
142 79 76 {0 0 0} 0
143 90 76 {0 0 0} 0
144 82 78 {0 0 0} 0
145 83 78 {0 0 0} 0
146 82 79 {0 0 0} 0
147 83 79 {0 0 0} 0
148 101 79 {0 0 0} 0
149 96 82 {0 0 0} 0
150 88 84 {0 0 0} 0
151 89 84 {0 0 0} 0
152 95 84 {0 0 0} 0
153 88 85 {0 0 0} 0
154 89 85 {0 0 0} 0
155 100 85 {1 0 0} 0
156 91 88 {0 0 0} 0
157 96 89 {1 0 0} 0
158 94 90 {0 0 0} 0
159 95 90 {0 0 0} 0
160 101 90 {0 0 0} 0
161 94 91 {0 0 0} 0
162 95 91 {0 0 0} 0
163 97 94 {0 0 0} 0
164 100 96 {0 0 0} 0
165 101 96 {0 0 0} 0
166 100 97 {0 0 0} 0
167 101 97 {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