./iterations/neb0_image08_iter38.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849322371821 0.307758016872 0.0626844011051} Si1 1 0.0 1
14 {} {0.849903202708 0.385221440474 0.444380669557} Si2 2 0.0 1
14 {} {0.0992258941474 0.307490331928 0.192618893426} Si3 3 0.0 1
14 {} {0.0992178731756 0.383510137886 0.31767845776} Si4 4 0.0 1
14 {} {0.858454296579 0.542169724249 0.438526118613} Si5 5 0.0 1
14 {} {0.104553984365 0.537985507491 0.306442096678} Si6 6 0.0 1
14 {} {0.848344948619 0.458828289133 0.0662783885934} Si7 7 0.0 1
14 {} {0.845621933763 0.229809070479 0.442176836078} Si8 8 0.0 1
14 {} {0.0996881781701 0.458677312863 0.192804184259} Si9 9 0.0 1
14 {} {0.0953934788919 0.229066528346 0.313729643278} Si10 10 0.0 1
8 {} {0.358242009502 0.59559883785 0.516053378062} O1 11 0.0 1
14 {} {0.348289830956 0.662167408806 0.51797177942} Si11 12 0.0 1
8 {} {0.112632301633 0.589440427422 0.209141366415} O2 13 0.0 1
1 {} {0.0125218486455 0.594027178622 0.149579651794} H1 14 0.0 1
8 {} {0.334613283757 0.178096738194 0.540530806077} O3 15 0.0 1
1 {} {0.933543453727 0.175195109441 0.60116038125} H2 16 0.0 1
8 {} {0.0842949816901 0.177338798184 0.215949538322} O4 17 0.0 1
1 {} {0.183300847711 0.173798119905 0.155810970647} H3 18 0.0 1
14 {} {0.849783762344 0.308056703805 0.564983456165} Si12 19 0.0 1
14 {} {0.849553021853 0.384389836779 0.939028887035} Si13 20 0.0 1
14 {} {0.0995298353538 0.309206431983 0.694403781502} Si14 21 0.0 1
14 {} {0.10026146396 0.387699592464 0.813060747036} Si15 22 0.0 1
14 {} {0.851573338058 0.537210940832 0.950670769512} Si16 23 0.0 1
14 {} {0.101970176411 0.54235388909 0.822230478835} Si17 24 0.0 1
14 {} {0.850895275927 0.464232033755 0.560569026564} Si18 25 0.0 1
14 {} {0.845632557876 0.229082250165 0.942584285823} Si19 26 0.0 1
14 {} {0.100570755108 0.466309988048 0.691209341153} Si20 27 0.0 1
14 {} {0.0957627922822 0.230200686001 0.814930265579} Si21 28 0.0 1
8 {} {0.363931022795 0.589160848149 0.0466242557772} O5 29 0.0 1
1 {} {0.263457869675 0.593959948476 0.106336367093} H4 30 0.0 1
8 {} {0.116482928077 0.603878623965 0.779400002308} O6 31 0.0 1
1 {} {0.0917184597291 0.625090704676 0.705395648564} H5 32 0.0 1
8 {} {0.334515890705 0.177570835408 0.0410682666076} O7 33 0.0 1
1 {} {0.933565607175 0.173958750951 0.101064330346} H6 34 0.0 1
8 {} {0.084655674044 0.179611922849 0.714007475614} O8 35 0.0 1
1 {} {0.184210209237 0.175828222981 0.65423386721} H7 36 0.0 1
14 {} {0.349294814609 0.307780237095 0.0627821205856} Si22 37 0.0 1
14 {} {0.349716309336 0.385299152954 0.443638787626} Si23 38 0.0 1
14 {} {0.599369144915 0.307933911147 0.192567968528} Si24 39 0.0 1
14 {} {0.600344123801 0.383831978504 0.318245191797} Si25 40 0.0 1
14 {} {0.354614764987 0.542029378261 0.434790444631} Si26 41 0.0 1
14 {} {0.606778843216 0.540342769425 0.310321305527} Si27 42 0.0 1
14 {} {0.352880482638 0.458799423062 0.0682437977987} Si28 43 0.0 1
14 {} {0.345349726153 0.229560715012 0.441975550843} Si29 44 0.0 1
14 {} {0.602140791706 0.460205402277 0.197406641005} Si30 45 0.0 1
14 {} {0.595565173882 0.22949894867 0.313883801858} Si31 46 0.0 1
8 {} {0.867970684775 0.591838033992 0.536171792644} O9 47 0.0 1
1 {} {0.948340313973 0.621936869635 0.52787626102} H8 48 0.0 1
8 {} {0.615267961974 0.591218746534 0.211528500347} O10 49 0.0 1
1 {} {0.514502095874 0.594942442167 0.151875197766} H9 50 0.0 1
8 {} {0.8343717899 0.178426253629 0.540910185383} O11 51 0.0 1
1 {} {0.43368007327 0.174690654623 0.60077580292} H10 52 0.0 1
8 {} {0.584734328779 0.177837930833 0.215910722053} O12 53 0.0 1
1 {} {0.683683515498 0.174232562599 0.15574233851} H11 54 0.0 1
14 {} {0.348964631713 0.307941347638 0.564691331832} Si32 55 0.0 1
14 {} {0.350675671356 0.384609184851 0.939709536555} Si33 56 0.0 1
14 {} {0.599253241527 0.308519817104 0.693565364935} Si34 57 0.0 1
14 {} {0.600008919321 0.386560208243 0.812362473736} Si35 58 0.0 1
14 {} {0.351931563096 0.536938564814 0.95260960407} Si36 59 0.0 1
14 {} {0.600139912101 0.540824658698 0.820891140096} Si37 60 0.0 1
14 {} {0.351020256238 0.464743409316 0.56088124703} Si38 61 0.0 1
14 {} {0.345785021353 0.229080397714 0.942716110319} Si39 62 0.0 1
14 {} {0.601068269709 0.46471169602 0.691373006845} Si40 63 0.0 1
14 {} {0.595626828798 0.229814722292 0.814684512867} Si41 64 0.0 1
8 {} {0.861422084284 0.589825731248 0.0439036844795} O13 65 0.0 1
1 {} {0.762742491178 0.594378116991 0.105167706939} H12 66 0.0 1
8 {} {0.59733976208 0.596232193084 0.744831005711} O14 67 0.0 1
14 {} {0.593030568889 0.661366620747 0.746039456907} Si42 68 0.0 1
8 {} {0.834585626524 0.177573115202 0.0409105273034} O15 69 0.0 1
1 {} {0.433533685666 0.174081434924 0.101220190476} H13 70 0.0 1
8 {} {0.584476788807 0.178981844743 0.71442050686} O16 71 0.0 1
1 {} {0.683826355972 0.175482898476 0.654377662758} H14 72 0.0 1
7 {} {0.440507293478 0.68795193862 0.651545824838} N 73 0.0 1
1 {} {0.439409370753 0.751389288453 0.653678110411} H16 74 0.0 1
9 {} {0.789098499533 0.679350199065 0.719774165535} F4 75 0.0 1
9 {} {0.274473018617 0.679680588846 0.384375390005} F5 76 0.0 1
9 {} {0.548548563294 0.679610619088 0.883239414465} F3 77 0.0 1
9 {} {0.140813969535 0.664735689696 0.577709473089} F1 78 0.0 1
9 {} {0.435613807768 0.790127212508 0.659817392897} F2 79 0.0 1
9 {} {0.558306227223 0.675536199855 0.469791291403} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
@end