iterations/neb0_image08_iter16.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 {} {0.849353507325 0.307869925754 0.0625484748649} Si1 1 0.0 1
14 {} {0.849974055012 0.385317827776 0.444375375471} Si2 2 0.0 1
14 {} {0.0992763236197 0.307585756166 0.192418981031} Si3 3 0.0 1
14 {} {0.0994574233811 0.383582492967 0.317572903729} Si4 4 0.0 1
14 {} {0.859946643311 0.542769641202 0.438386216424} Si5 5 0.0 1
14 {} {0.10286252997 0.537680448383 0.305427375317} Si6 6 0.0 1
14 {} {0.847111853609 0.459120074096 0.0665703835084} Si7 7 0.0 1
14 {} {0.845711288307 0.229945861991 0.442187637147} Si8 8 0.0 1
14 {} {0.0992931395518 0.458642472607 0.192051798393} Si9 9 0.0 1
14 {} {0.095444016939 0.229166946791 0.313718886637} Si10 10 0.0 1
8 {} {0.337033636671 0.591979055787 0.524410195737} O1 11 0.0 1
14 {} {0.343935580728 0.659794244401 0.519300123635} Si11 12 0.0 1
8 {} {0.113082788333 0.589520771002 0.209159393613} O2 13 0.0 1
1 {} {0.0129978675415 0.594199275765 0.149353542725} H1 14 0.0 1
8 {} {0.334621012379 0.178037181738 0.540418675777} O3 15 0.0 1
1 {} {0.9335575595 0.175267713101 0.601082092398} H2 16 0.0 1
8 {} {0.0843455138081 0.177414891934 0.215950198276} O4 17 0.0 1
1 {} {0.183350643263 0.173891298206 0.155820915056} H3 18 0.0 1
14 {} {0.849931431948 0.308197137999 0.56505636156} Si12 19 0.0 1
14 {} {0.849325607176 0.38460176125 0.939020057597} Si13 20 0.0 1
14 {} {0.099581233491 0.309428104194 0.694562719823} Si14 21 0.0 1
14 {} {0.100540156757 0.387976513357 0.813017975789} Si15 22 0.0 1
14 {} {0.851820208329 0.537454359902 0.950358154797} Si16 23 0.0 1
14 {} {0.103014992332 0.541848241358 0.822319064983} Si17 24 0.0 1
14 {} {0.851184250133 0.464394948282 0.5603672943} Si18 25 0.0 1
14 {} {0.845700400495 0.229182038387 0.942519470798} Si19 26 0.0 1
14 {} {0.100867801222 0.466044219342 0.690330569272} Si20 27 0.0 1
14 {} {0.0958648063201 0.230355672982 0.814967460554} Si21 28 0.0 1
8 {} {0.363338224233 0.589451105875 0.0464993025966} O5 29 0.0 1
1 {} {0.263061686358 0.594031729638 0.106886210553} H4 30 0.0 1
8 {} {0.111372645705 0.603147754163 0.77831545115} O6 31 0.0 1
1 {} {0.0944308692715 0.626879885715 0.707355714747} H5 32 0.0 1
8 {} {0.334621467481 0.177691324133 0.041054953897} O7 33 0.0 1
1 {} {0.933633675899 0.174077939818 0.101061725595} H6 34 0.0 1
8 {} {0.0847962663405 0.179775929545 0.713972040849} O8 35 0.0 1
1 {} {0.184312961645 0.175979743286 0.654178156195} H7 36 0.0 1
14 {} {0.349397029455 0.307898468547 0.0626927415587} Si22 37 0.0 1
14 {} {0.350042663321 0.384693083546 0.443429459226} Si23 38 0.0 1
14 {} {0.599433826604 0.308106339151 0.192389400723} Si24 39 0.0 1
14 {} {0.600485614598 0.384162092885 0.317853431987} Si25 40 0.0 1
14 {} {0.350238323634 0.540058772613 0.434369593315} Si26 41 0.0 1
14 {} {0.60691316392 0.54173002325 0.312600267376} Si27 42 0.0 1
14 {} {0.353763933979 0.458912373705 0.068724047227} Si28 43 0.0 1
14 {} {0.345333845909 0.229584270174 0.442042841252} Si29 44 0.0 1
14 {} {0.601842046837 0.461258278817 0.199522500221} Si30 45 0.0 1
14 {} {0.595606992935 0.229627109696 0.31396403456} Si31 46 0.0 1
8 {} {0.868801423584 0.591739338016 0.53750475637} O9 47 0.0 1
1 {} {0.951770839526 0.621473846175 0.532754861957} H8 48 0.0 1
8 {} {0.616536055857 0.591154783489 0.209678859444} O10 49 0.0 1
1 {} {0.514931574761 0.595296531505 0.150540334989} H9 50 0.0 1
8 {} {0.834382254071 0.178520466331 0.54086916878} O11 51 0.0 1
1 {} {0.433622642048 0.174711574538 0.600714352454} H10 52 0.0 1
8 {} {0.584796578249 0.177965145581 0.215904505015} O12 53 0.0 1
1 {} {0.683772900005 0.174360350045 0.155764800527} H11 54 0.0 1
14 {} {0.348881970866 0.307799396046 0.564857975372} Si32 55 0.0 1
14 {} {0.351232636121 0.3847365225 0.939634872352} Si33 56 0.0 1
14 {} {0.599311960974 0.308619078532 0.693412258569} Si34 57 0.0 1
14 {} {0.600165549142 0.386732792109 0.812063578918} Si35 58 0.0 1
14 {} {0.35336760594 0.537101840634 0.952781536546} Si36 59 0.0 1
14 {} {0.600743392065 0.541140622109 0.820190275397} Si37 60 0.0 1
14 {} {0.351411483721 0.463178298117 0.561141713457} Si38 61 0.0 1
14 {} {0.345859036105 0.229207287325 0.942679137329} Si39 62 0.0 1
14 {} {0.601345960512 0.464907930015 0.690786374909} Si40 63 0.0 1
14 {} {0.595677593124 0.229939075626 0.814705408628} Si41 64 0.0 1
8 {} {0.862101849619 0.590070526674 0.0434543613504} O13 65 0.0 1
1 {} {0.763216241131 0.594160115855 0.105418097935} H12 66 0.0 1
8 {} {0.594838233848 0.596200553602 0.742781184784} O14 67 0.0 1
14 {} {0.597482339501 0.661304196588 0.744002849653} Si42 68 0.0 1
8 {} {0.834650918025 0.177674088372 0.0409115445189} O15 69 0.0 1
1 {} {0.433651749501 0.174200875021 0.10118562871} H13 70 0.0 1
8 {} {0.584522903833 0.17911968668 0.714371685581} O16 71 0.0 1
1 {} {0.683869556156 0.175627951532 0.654332830126} H14 72 0.0 1
7 {} {0.449315638674 0.68755905956 0.644919210795} N 73 0.0 1
1 {} {0.442950285483 0.749690492892 0.646744456164} H16 74 0.0 1
9 {} {0.794210248949 0.679906823816 0.720839466103} F4 75 0.0 1
9 {} {0.277643654163 0.68091328126 0.38743985404} F5 76 0.0 1
9 {} {0.542355435097 0.680555131052 0.87885529054} F3 77 0.0 1
9 {} {0.137462096435 0.664263509506 0.581821341893} F1 78 0.0 1
9 {} {0.435146480187 0.790169549653 0.66235489251} F2 79 0.0 1
9 {} {0.564202086593 0.676098482512 0.468649714164} F6 80 0.0 1
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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