iterations/neb0_image08_iter29.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 {} {0.849327537367 0.307808541129 0.062573085567} Si1 1 0.0 1
14 {} {0.849889593104 0.385266227676 0.44439769577} Si2 2 0.0 1
14 {} {0.0992412921232 0.307526679726 0.192583205768} Si3 3 0.0 1
14 {} {0.0992577445214 0.383551175019 0.317577200247} Si4 4 0.0 1
14 {} {0.85898288339 0.542398337903 0.438586877752} Si5 5 0.0 1
14 {} {0.103505593588 0.537754409396 0.305686208842} Si6 6 0.0 1
14 {} {0.847527663829 0.458965577662 0.0663897291399} Si7 7 0.0 1
14 {} {0.845653800609 0.229865255979 0.442217785126} Si8 8 0.0 1
14 {} {0.0993611435762 0.4586700393 0.192409644759} Si9 9 0.0 1
14 {} {0.0954137103706 0.229110184433 0.313693189349} Si10 10 0.0 1
8 {} {0.351443617966 0.595500607801 0.517495339026} O1 11 0.0 1
14 {} {0.349618826462 0.660906564889 0.518154832431} Si11 12 0.0 1
8 {} {0.112806957289 0.589477317961 0.209167441617} O2 13 0.0 1
1 {} {0.0128985851043 0.594086216419 0.149634414706} H1 14 0.0 1
8 {} {0.334618731612 0.178054413548 0.540486249666} O3 15 0.0 1
1 {} {0.933528847756 0.175229156422 0.601123483487} H2 16 0.0 1
8 {} {0.0843084547655 0.177362774042 0.215940531948} O4 17 0.0 1
1 {} {0.183308993964 0.173837925755 0.155825155906} H3 18 0.0 1
14 {} {0.849842403783 0.30810416318 0.564960124174} Si12 19 0.0 1
14 {} {0.849455934643 0.384508640801 0.939094205829} Si13 20 0.0 1
14 {} {0.0995311929873 0.309282210576 0.694536333531} Si14 21 0.0 1
14 {} {0.100304520474 0.387748127247 0.813059085915} Si15 22 0.0 1
14 {} {0.851577292592 0.537260183989 0.950566355935} Si16 23 0.0 1
14 {} {0.102360598839 0.542507917246 0.821919710566} Si17 24 0.0 1
14 {} {0.850953730161 0.464352807811 0.56023933073} Si18 25 0.0 1
14 {} {0.845664198342 0.229130177816 0.942588002496} Si19 26 0.0 1
14 {} {0.100675454222 0.466065579569 0.690780467844} Si20 27 0.0 1
14 {} {0.0958045246162 0.230272673202 0.814888735611} Si21 28 0.0 1
8 {} {0.363573906721 0.589302958085 0.046558234539} O5 29 0.0 1
1 {} {0.263321644521 0.593947067771 0.106499077285} H4 30 0.0 1
8 {} {0.114018398843 0.603403317552 0.779522825214} O6 31 0.0 1
1 {} {0.0923912011822 0.625661046584 0.706347411295} H5 32 0.0 1
8 {} {0.334554425562 0.177607993402 0.0410753156396} O7 33 0.0 1
1 {} {0.933585102258 0.174008555875 0.101062161246} H6 34 0.0 1
8 {} {0.0847152381326 0.179670698324 0.71398269504} O8 35 0.0 1
1 {} {0.184232797793 0.175889963132 0.654228192147} H7 36 0.0 1
14 {} {0.349334151297 0.307819650549 0.0627013875292} Si22 37 0.0 1
14 {} {0.349889217215 0.384917704321 0.443452238423} Si23 38 0.0 1
14 {} {0.599400967584 0.308018202741 0.192557147563} Si24 39 0.0 1
14 {} {0.600475021694 0.383962758201 0.318072704508} Si25 40 0.0 1
14 {} {0.352835188764 0.541929026958 0.435673453334} Si26 41 0.0 1
14 {} {0.606794069672 0.540824641018 0.311021818042} Si27 42 0.0 1
14 {} {0.353363082003 0.458906496047 0.0683998353582} Si28 43 0.0 1
14 {} {0.345331417459 0.229555459192 0.442049302428} Si29 44 0.0 1
14 {} {0.602093584002 0.460628533554 0.198328168565} Si30 45 0.0 1
14 {} {0.595573999172 0.229557045314 0.313895697119} Si31 46 0.0 1
8 {} {0.867746772179 0.591804519165 0.536653877048} O9 47 0.0 1
1 {} {0.949903573011 0.621651680315 0.52987760104} H8 48 0.0 1
8 {} {0.615363839962 0.591238836379 0.211061195221} O10 49 0.0 1
1 {} {0.514863850292 0.595025478321 0.151374326856} H9 50 0.0 1
8 {} {0.83438426238 0.178461480247 0.540901416394} O11 51 0.0 1
1 {} {0.433627739142 0.174697995773 0.600743408502} H10 52 0.0 1
8 {} {0.584768230889 0.177884614689 0.215913434824} O12 53 0.0 1
1 {} {0.6837050676 0.17428321654 0.15575523592} H11 54 0.0 1
14 {} {0.348913545103 0.307825054129 0.564720937358} Si32 55 0.0 1
14 {} {0.350897517408 0.38467836812 0.93976931134} Si33 56 0.0 1
14 {} {0.599263353608 0.308561376605 0.693558689509} Si34 57 0.0 1
14 {} {0.600106909523 0.386639110695 0.812161371575} Si35 58 0.0 1
14 {} {0.352586048595 0.537005516557 0.952656643288} Si36 59 0.0 1
14 {} {0.600425597454 0.540624215474 0.821025074401} Si37 60 0.0 1
14 {} {0.351209028601 0.463953527024 0.561009496559} Si38 61 0.0 1
14 {} {0.345798291086 0.229137494003 0.942731734486} Si39 62 0.0 1
14 {} {0.601336501883 0.464789156786 0.691263225902} Si40 63 0.0 1
14 {} {0.595651470044 0.229870286048 0.814655383483} Si41 64 0.0 1
8 {} {0.861536436189 0.589935979577 0.0437308643059} O13 65 0.0 1
1 {} {0.763272880492 0.594236254421 0.105108810763} H12 66 0.0 1
8 {} {0.596494563992 0.596244799607 0.743668605721} O14 67 0.0 1
14 {} {0.595209356701 0.661593348944 0.744770221919} Si42 68 0.0 1
8 {} {0.834606717393 0.177604746657 0.0409265693724} O15 69 0.0 1
1 {} {0.433568765248 0.174132408708 0.101201486332} H13 70 0.0 1
8 {} {0.584491930492 0.179031558954 0.71439080694} O16 71 0.0 1
1 {} {0.68382155873 0.175546107641 0.654372743116} H14 72 0.0 1
7 {} {0.443545695807 0.687542773398 0.649091175494} N 73 0.0 1
1 {} {0.441160870585 0.751544336663 0.650812979117} H16 74 0.0 1
9 {} {0.791729281748 0.679467581882 0.720425234499} F4 75 0.0 1
9 {} {0.274469078398 0.679654907312 0.385437833541} F5 76 0.0 1
9 {} {0.545824235532 0.680076948733 0.881034153185} F3 77 0.0 1
9 {} {0.13792034516 0.664932669394 0.579723616181} F1 78 0.0 1
9 {} {0.435461652379 0.788887660693 0.660563756546} F2 79 0.0 1
9 {} {0.560030495069 0.675655282675 0.47115804486} 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 {{}}
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Type string atom
UseColor int 0
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@data
@end