iterations/neb0_image04_iter72.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 {} {0.848380250583 0.307257994356 0.0630567209318} Si1 1 0.0 1
14 {} {0.848584923077 0.385278122439 0.444870808735} Si2 2 0.0 1
14 {} {0.0983847477909 0.307095041189 0.193190066549} Si3 3 0.0 1
14 {} {0.098279365284 0.383334440402 0.318076784539} Si4 4 0.0 1
14 {} {0.856033821504 0.540990904075 0.436774840497} Si5 5 0.0 1
14 {} {0.103442809634 0.537372035765 0.30736997869} Si6 6 0.0 1
14 {} {0.850015174779 0.458797828435 0.0645067634681} Si7 7 0.0 1
14 {} {0.845248566643 0.229289258072 0.442162309909} Si8 8 0.0 1
14 {} {0.0993861641566 0.458358761605 0.192608274224} Si9 9 0.0 1
14 {} {0.0951459639112 0.228556716042 0.314027003806} Si10 10 0.0 1
8 {} {0.353947309174 0.593685668733 0.519961245038} O1 11 0.0 1
14 {} {0.335856310474 0.65814271546 0.52112172001} Si11 12 0.0 1
8 {} {0.110745896087 0.589725187215 0.211859864967} O2 13 0.0 1
1 {} {0.0111253814809 0.593533832942 0.151398833635} H1 14 0.0 1
8 {} {0.334126580144 0.178038805086 0.541199878548} O3 15 0.0 1
1 {} {0.933282076708 0.174677240377 0.601527624252} H2 16 0.0 1
8 {} {0.0838772854249 0.176902711803 0.216018333045} O4 17 0.0 1
1 {} {0.182842239256 0.173263643153 0.155890862032} H3 18 0.0 1
14 {} {0.8489247509 0.307725696147 0.564577561723} Si12 19 0.0 1
14 {} {0.849324343519 0.383828549103 0.938951029971} Si13 20 0.0 1
14 {} {0.0989955071621 0.308242558617 0.693701356329} Si14 21 0.0 1
14 {} {0.0992923577639 0.386382092043 0.812292014258} Si15 22 0.0 1
14 {} {0.850942080092 0.53789166228 0.949088660593} Si16 23 0.0 1
14 {} {0.101886354008 0.541603830753 0.824454942642} Si17 24 0.0 1
14 {} {0.849935252991 0.464026680994 0.562763923538} Si18 25 0.0 1
14 {} {0.845171087501 0.228508525017 0.942591417611} Si19 26 0.0 1
14 {} {0.0989096091897 0.46524418364 0.693601635555} Si20 27 0.0 1
14 {} {0.0952879634593 0.229418652593 0.814757201476} Si21 28 0.0 1
8 {} {0.362951611691 0.588866943785 0.0477085960841} O5 29 0.0 1
1 {} {0.262204171322 0.593899608483 0.106489612176} H4 30 0.0 1
8 {} {0.123879089344 0.598774487717 0.752556340971} O6 31 0.0 1
1 {} {0.0261329388347 0.622378046608 0.737050022255} H5 32 0.0 1
8 {} {0.333992209285 0.1768740465 0.0410557584209} O7 33 0.0 1
1 {} {0.932983544631 0.17335266768 0.101121909967} H6 34 0.0 1
8 {} {0.0841794767034 0.178560342648 0.714553924633} O8 35 0.0 1
1 {} {0.183578309362 0.17493653259 0.654615612052} H7 36 0.0 1
14 {} {0.348337968638 0.307025790733 0.0630790717477} Si22 37 0.0 1
14 {} {0.348841003644 0.385284432723 0.444217949734} Si23 38 0.0 1
14 {} {0.598311160893 0.307221253669 0.193221032712} Si24 39 0.0 1
14 {} {0.599162542318 0.383541319295 0.317875284681} Si25 40 0.0 1
14 {} {0.353924212667 0.539806730914 0.434013116716} Si26 41 0.0 1
14 {} {0.606165579966 0.538280717243 0.308866274808} Si27 42 0.0 1
14 {} {0.350804430619 0.458045915805 0.0669068158925} Si28 43 0.0 1
14 {} {0.345206671102 0.229252746606 0.441984381244} Si29 44 0.0 1
14 {} {0.601773804338 0.458922706713 0.19359701776} Si30 45 0.0 1
14 {} {0.595232600254 0.228628560824 0.314021077119} Si31 46 0.0 1
8 {} {0.854138787997 0.593555758149 0.527399143312} O9 47 0.0 1
1 {} {0.93767181564 0.622604601297 0.517440330352} H8 48 0.0 1
8 {} {0.614448172302 0.590006465931 0.211911908537} O10 49 0.0 1
1 {} {0.513176473817 0.594061729811 0.152872922767} H9 50 0.0 1
8 {} {0.834035892714 0.178080163229 0.541394426143} O11 51 0.0 1
1 {} {0.433387740546 0.174479664316 0.601233974046} H10 52 0.0 1
8 {} {0.584164139573 0.176972731798 0.215995779795} O12 53 0.0 1
1 {} {0.683066787531 0.173398842438 0.155781850422} H11 54 0.0 1
14 {} {0.348630513769 0.307736427836 0.564203818499} Si32 55 0.0 1
14 {} {0.349141813351 0.383615719587 0.939336690205} Si33 56 0.0 1
14 {} {0.598622896415 0.307912451997 0.693374479422} Si34 57 0.0 1
14 {} {0.599217941733 0.385800324727 0.812464495973} Si35 58 0.0 1
14 {} {0.350644969545 0.536779084399 0.951946189843} Si36 59 0.0 1
14 {} {0.598224677308 0.540147904315 0.823718532509} Si37 60 0.0 1
14 {} {0.348988829301 0.463848055702 0.563344272009} Si38 61 0.0 1
14 {} {0.345120088404 0.228394322528 0.942699576982} Si39 62 0.0 1
14 {} {0.599679789982 0.464299728862 0.692730662922} Si40 63 0.0 1
14 {} {0.595070876695 0.229235470184 0.814765746468} Si41 64 0.0 1
8 {} {0.861742086171 0.59009942068 0.0448142572438} O13 65 0.0 1
1 {} {0.761652199344 0.594263631155 0.104821624135} H12 66 0.0 1
8 {} {0.592947231299 0.595396458956 0.742546940444} O14 67 0.0 1
14 {} {0.604869248879 0.659916825755 0.738766881558} Si42 68 0.0 1
8 {} {0.834062974571 0.176963690177 0.040926285743} O15 69 0.0 1
1 {} {0.432974466891 0.173340723759 0.101215811276} H13 70 0.0 1
8 {} {0.584122482804 0.178316201877 0.714740979118} O16 71 0.0 1
1 {} {0.68346497442 0.174819509586 0.654703959957} H14 72 0.0 1
7 {} {0.471683397418 0.685683238163 0.627167257065} N 73 0.0 1
1 {} {0.432709154255 0.746539881085 0.655903855778} H16 74 0.0 1
9 {} {0.805400260921 0.674668899212 0.71908286324} F4 75 0.0 1
9 {} {0.365513225745 0.678766167142 0.384762592859} F5 76 0.0 1
9 {} {0.556909446424 0.679916579004 0.873674182768} F3 77 0.0 1
9 {} {0.131532290103 0.668850900881 0.547697323333} F1 78 0.0 1
9 {} {0.418024810655 0.784501843634 0.673387922016} F2 79 0.0 1
9 {} {0.585966645396 0.740634702411 0.522088415379} F6 80 0.0 1
@end
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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
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@end
@Columns AsymmetricBond
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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end