./1.sci output for 777: Layer_conf1_W_B_initial
Status:
finished
#MD System 2.0
@Title Layer_conf1_W_B_initial.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 {} {0.434448071493 0.125047809752 0.996673105984} S1 1.0 1 1
16 {} {0.183348322956 2.06143970307e-05 0.9973871962} S2 1.0 2 1
16 {} {0.434819804649 0.124595047446 0.0949495589306} S3 1.0 3 1
16 {} {0.186518645513 0.000518100330143 0.0954942541228} S4 1.0 4 1
74 {} {0.0995200943071 0.125068392705 0.0468482100505} W5 1.0 5 1
74 {} {0.349373589405 0.999814347423 0.0458735047351} W6 1.0 6 1
16 {} {0.933922518551 0.125065484781 0.998080099881} S7 1.0 7 1
16 {} {0.686061269513 0.999625512101 0.997216769426} S8 1.0 8 1
16 {} {0.934860194912 0.125004654755 0.0963917216004} S9 1.0 9 1
16 {} {0.682397320482 0.000664443170012 0.0953665645196} S10 1.0 10 1
74 {} {0.599122674267 0.124916111806 0.0457739387173} W11 1.0 11 1
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16 {} {0.434624821898 0.374947247768 0.996625419337} S13 1.0 13 1
16 {} {0.183745301446 0.249965258155 0.997391080146} S14 1.0 14 1
16 {} {0.434487287885 0.375628113677 0.0948433980062} S15 1.0 15 1
16 {} {0.186194408388 0.249718521175 0.0953384736972} S16 1.0 16 1
74 {} {0.0994462755048 0.374826009734 0.0469400443917} W17 1.0 17 1
74 {} {0.349469817407 0.249947167418 0.0460943784743} W18 1.0 18 1
16 {} {0.934069469364 0.374834019365 0.998034715106} S19 1.0 19 1
16 {} {0.686303332842 0.250236318006 0.99719247553} S20 1.0 20 1
16 {} {0.934797459993 0.374976468948 0.0963872805484} S21 1.0 21 1
16 {} {0.68227860106 0.249660356386 0.0951080636761} S22 1.0 22 1
74 {} {0.599251031338 0.375011530307 0.0459290948293} W23 1.0 23 1
74 {} {0.848943351741 0.250030180668 0.0472111262737} W24 1.0 24 1
16 {} {0.434839929475 0.624721867316 0.996461210757} S25 1.0 25 1
16 {} {0.182914327081 0.499891932618 0.997396743188} S26 1.0 26 1
16 {} {0.433964515478 0.625035974993 0.0943793905975} S27 1.0 27 1
16 {} {0.186302781784 0.499444663971 0.0957085073162} S28 1.0 28 1
74 {} {0.0990163442831 0.624975210594 0.0471857908128} W29 1.0 29 1
74 {} {0.349299655514 0.499959527516 0.045761558153} W30 1.0 30 1
16 {} {0.934484470312 0.625111329828 0.998100471334} S31 1.0 31 1
16 {} {0.685742688225 0.500271088639 0.997288479651} S32 1.0 32 1
16 {} {0.93471126662 0.625075065306 0.0964198026979} S33 1.0 33 1
16 {} {0.682922123264 0.49922571714 0.0956768175321} S34 1.0 34 1
74 {} {0.599181237524 0.625018529543 0.046276367935} W35 1.0 35 1
74 {} {0.849300431838 0.500237637179 0.0472061303237} W36 1.0 36 1
16 {} {0.43475676209 0.875248338154 0.996505587735} S37 1.0 37 1
16 {} {0.182373611957 0.750012731295 0.997416762115} S38 1.0 38 1
16 {} {0.434118041141 0.874508323709 0.0945501219182} S39 1.0 39 1
16 {} {0.186428891008 0.750115688623 0.0959627318842} S40 1.0 40 1
74 {} {0.0992315602023 0.874990030075 0.0471063254446} W41 1.0 41 1
74 {} {0.34882830866 0.750153098807 0.0455754126834} W42 1.0 42 1
16 {} {0.934272591612 0.874949978386 0.998118225799} S43 1.0 43 1
16 {} {0.685710009261 0.749882737354 0.997385529313} S44 1.0 44 1
16 {} {0.934775271518 0.874932911551 0.0964613165621} S45 1.0 45 1
16 {} {0.683046668649 0.750320654085 0.0959212632042} S46 1.0 46 1
74 {} {0.599231862759 0.874979848897 0.0461044670743} W47 1.0 47 1
74 {} {0.849412436193 0.749847720788 0.0472868942875} W48 1.0 48 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} {11.3326 12.1797 31.9971 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.3326 0 0} {0 12.1797 0} {0 0 31.9971}} {{0.0882410038297 0 0} {0 0.0821038285015 0} {0 0 0.0312528322879}}
@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
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17 12 0 0
22 12 0 0
29 12 0 0
16 13 0 0
17 13 0 0
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22 14 0 0
29 14 0 0
16 15 0 0
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20 16 0 0
25 16 0 0
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23 18 0 0
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22 19 0 0
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22 21 0 0
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28 27 0 0
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40 39 0 0
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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
@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 0 1} 0
4 5 1 {0 1 -1} 0
5 40 1 {0 1 -1} 0
6 5 2 {0 1 0} 0
7 10 2 {0 0 0} 0
8 17 2 {0 0 0} 0
9 4 3 {0 0 0} 0
10 5 3 {0 1 0} 0
11 40 3 {0 1 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 11 6 {0 1 -1} 0
19 6 23 {0 0 1} 0
20 7 10 {0 1 1} 0
21 7 11 {0 0 1} 0
22 7 46 {0 0 1} 0
23 11 8 {0 1 0} 0
24 23 8 {0 0 0} 0
25 10 9 {0 0 0} 0
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29 21 10 {0 0 0} 0
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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
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42 18 16 {1 0 1} 0
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44 25 16 {0 0 1} 0
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50 23 20 {0 0 0} 0
51 35 20 {0 0 0} 0
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54 31 22 {0 0 1} 0
55 33 22 {0 0 0} 0
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58 24 41 {0 0 1} 0
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60 25 29 {0 0 1} 0
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62 34 26 {0 0 0} 0
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65 29 27 {0 0 0} 0
66 30 28 {1 0 1} 0
67 32 28 {1 0 0} 0
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78 43 34 {0 0 1} 0
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83 37 41 {0 0 1} 0
84 41 38 {0 0 0} 0
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86 40 39 {0 0 0} 0
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88 42 40 {1 0 1} 0
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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
@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