./iterations/neb0_image04_iter4.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848465024443 0.307199184518 0.0629750387242} Si1 1 0.0 1
14 {} {0.848930084468 0.385166795648 0.44449040547} Si2 2 0.0 1
14 {} {0.0983249000301 0.307090675909 0.192894529637} Si3 3 0.0 1
14 {} {0.0986966396136 0.383183442691 0.317904041137} Si4 4 0.0 1
14 {} {0.856316792985 0.541586558603 0.436624788819} Si5 5 0.0 1
14 {} {0.103196141566 0.537330989342 0.306961497879} Si6 6 0.0 1
14 {} {0.848217970289 0.458405718565 0.0657899789171} Si7 7 0.0 1
14 {} {0.844814853591 0.229327393998 0.442102009938} Si8 8 0.0 1
14 {} {0.099107707969 0.458329766197 0.192614474182} Si9 9 0.0 1
14 {} {0.0947419940158 0.228635673598 0.314010948107} Si10 10 0.0 1
8 {} {0.344701603796 0.591516128011 0.523575717964} O1 11 0.0 1
14 {} {0.347760529652 0.656207336727 0.521071051493} Si11 12 0.0 1
8 {} {0.112238058658 0.589573161104 0.211086017842} O2 13 0.0 1
1 {} {0.012290499884 0.593618184502 0.15104495305} H1 14 0.0 1
8 {} {0.333851996109 0.177811717316 0.541076255285} O3 15 0.0 1
1 {} {0.932996091364 0.174848551468 0.601620910745} H2 16 0.0 1
8 {} {0.0836856108144 0.176962889738 0.216031161698} O4 17 0.0 1
1 {} {0.18265586719 0.173432596777 0.155855210424} H3 18 0.0 1
14 {} {0.848645065149 0.307722732867 0.56452836578} Si12 19 0.0 1
14 {} {0.849239706452 0.383720733625 0.938936517258} Si13 20 0.0 1
14 {} {0.0985104178067 0.308291305411 0.693818932135} Si14 21 0.0 1
14 {} {0.0996205090686 0.386524694327 0.812492583187} Si15 22 0.0 1
14 {} {0.851079533289 0.537008169183 0.949838474081} Si16 23 0.0 1
14 {} {0.100328992616 0.541422493397 0.821635293895} Si17 24 0.0 1
14 {} {0.850444104623 0.464111768787 0.561826316043} Si18 25 0.0 1
14 {} {0.844810144007 0.228576725261 0.942697715887} Si19 26 0.0 1
14 {} {0.0997848435856 0.465000770103 0.691915964166} Si20 27 0.0 1
14 {} {0.0948730210822 0.229521546332 0.814996511492} Si21 28 0.0 1
8 {} {0.361690677065 0.58900988663 0.0462829212524} O5 29 0.0 1
1 {} {0.262000121415 0.593569233924 0.106553884878} H4 30 0.0 1
8 {} {0.114268879424 0.59655445651 0.760119052737} O6 31 0.0 1
1 {} {0.0477620912059 0.626154835122 0.723800866198} H5 32 0.0 1
8 {} {0.333781828998 0.177012803004 0.0410770165036} O7 33 0.0 1
1 {} {0.932824889129 0.173559085633 0.101304839865} H6 34 0.0 1
8 {} {0.0839917376891 0.1787332963 0.714559564371} O8 35 0.0 1
1 {} {0.183376685749 0.175174318779 0.65456552843} H7 36 0.0 1
14 {} {0.348346981986 0.307185763817 0.0630547640869} Si22 37 0.0 1
14 {} {0.349198718006 0.384715348568 0.443979788977} Si23 38 0.0 1
14 {} {0.598468052634 0.307231114364 0.192759555374} Si24 39 0.0 1
14 {} {0.599350914003 0.383379788751 0.317749967871} Si25 40 0.0 1
14 {} {0.352954057754 0.539154269321 0.434140327601} Si26 41 0.0 1
14 {} {0.605635382309 0.539439747876 0.309967519757} Si27 42 0.0 1
14 {} {0.350906918589 0.458244187346 0.0669541229131} Si28 43 0.0 1
14 {} {0.344764993729 0.229107829199 0.442036296548} Si29 44 0.0 1
14 {} {0.600551752538 0.459495187044 0.195699393994} Si30 45 0.0 1
14 {} {0.594818967539 0.228748433417 0.313926319108} Si31 46 0.0 1
8 {} {0.854614127857 0.593967294327 0.525956296651} O9 47 0.0 1
1 {} {0.945204635988 0.621157799075 0.525906853406} H8 48 0.0 1
8 {} {0.615620867027 0.589621584906 0.209022292101} O10 49 0.0 1
1 {} {0.513614782369 0.593971571581 0.150801969094} H9 50 0.0 1
8 {} {0.833765888364 0.178130666245 0.541414403586} O11 51 0.0 1
1 {} {0.432927920399 0.174503935448 0.601363493418} H10 52 0.0 1
8 {} {0.583988368948 0.177091715384 0.215889530002} O12 53 0.0 1
1 {} {0.682902310075 0.173578148549 0.15563948749} H11 54 0.0 1
14 {} {0.348268461663 0.307441954568 0.564468403631} Si32 55 0.0 1
14 {} {0.349662562964 0.383756237417 0.939281316828} Si33 56 0.0 1
14 {} {0.598412215154 0.307932557851 0.693372264129} Si34 57 0.0 1
14 {} {0.599431272477 0.385862512694 0.812307467802} Si35 58 0.0 1
14 {} {0.350159588877 0.536768493365 0.951454608133} Si36 59 0.0 1
14 {} {0.598575489683 0.539967108981 0.822071240689} Si37 60 0.0 1
14 {} {0.350045021629 0.46315955157 0.562409614751} Si38 61 0.0 1
14 {} {0.344801033502 0.228574548349 0.942804221489} Si39 62 0.0 1
14 {} {0.600340716513 0.464142954057 0.691728136093} Si40 63 0.0 1
14 {} {0.594762799094 0.22933636771 0.814946254019} Si41 64 0.0 1
8 {} {0.861995593696 0.589551723 0.0440715273154} O13 65 0.0 1
1 {} {0.76254224899 0.593544446649 0.105121543994} H12 66 0.0 1
8 {} {0.592991519646 0.595260989576 0.742766496967} O14 67 0.0 1
14 {} {0.60019799375 0.659989083478 0.741062381485} Si42 68 0.0 1
8 {} {0.833942334087 0.177025365847 0.0410049725558} O15 69 0.0 1
1 {} {0.432809201166 0.173522916233 0.101233751397} H13 70 0.0 1
8 {} {0.583812630952 0.17846509309 0.714757615751} O16 71 0.0 1
1 {} {0.683124620165 0.175070480094 0.654640145496} H14 72 0.0 1
7 {} {0.464769564839 0.685807492757 0.633675001707} N 73 0.0 1
1 {} {0.45168688707 0.736971892362 0.642947422678} H16 74 0.0 1
9 {} {0.800758092202 0.675404262125 0.72143793534} F4 75 0.0 1
9 {} {0.347734790533 0.681283500739 0.389324391575} F5 76 0.0 1
9 {} {0.553493872879 0.680680432236 0.875899742783} F3 77 0.0 1
9 {} {0.14420512624 0.667504483463 0.556323311956} F1 78 0.0 1
9 {} {0.42819591792 0.792137309018 0.665442266431} F2 79 0.0 1
9 {} {0.56366187063 0.744652547954 0.524757571476} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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