iterations/neb0_image01_iter70.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.848008726204 0.306758790914 0.0634353393605} Si1 1 0.0 1
14 {} {0.847956244187 0.385093171903 0.444766865166} Si2 2 0.0 1
14 {} {0.0977924544061 0.30676597015 0.193337838873} Si3 3 0.0 1
14 {} {0.0977979073333 0.383017001603 0.318159635464} Si4 4 0.0 1
14 {} {0.85345986012 0.540638490946 0.435072203043} Si5 5 0.0 1
14 {} {0.102921214651 0.537049400909 0.308647373896} Si6 6 0.0 1
14 {} {0.850019515004 0.458150161452 0.064765277903} Si7 7 0.0 1
14 {} {0.844446959881 0.228895395273 0.442001101196} Si8 8 0.0 1
14 {} {0.0990442135358 0.45814858086 0.193079296758} Si9 9 0.0 1
14 {} {0.094460076719 0.228237137669 0.314260577074} Si10 10 0.0 1
8 {} {0.361968021626 0.593092334164 0.517922733773} O1 11 0.0 1
14 {} {0.344401806667 0.656994411339 0.521102447492} Si11 12 0.0 1
8 {} {0.111126992879 0.589552675784 0.213121081993} O2 13 0.0 1
1 {} {0.0114849424566 0.593173519989 0.152767645903} H1 14 0.0 1
8 {} {0.333717066907 0.17770306176 0.54156346035} O3 15 0.0 1
1 {} {0.932912009601 0.174497124184 0.601852017241} H2 16 0.0 1
8 {} {0.0834908435297 0.176592726599 0.216004388483} O4 17 0.0 1
1 {} {0.182466165394 0.173116762258 0.15581275577} H3 18 0.0 1
14 {} {0.848002861205 0.307376740426 0.564275385288} Si12 19 0.0 1
14 {} {0.849242388069 0.383171549989 0.939025185536} Si13 20 0.0 1
14 {} {0.0981358654239 0.307503702835 0.693152181404} Si14 21 0.0 1
14 {} {0.0989847070735 0.385359800468 0.812144599227} Si15 22 0.0 1
14 {} {0.850225270567 0.536910459962 0.949058046226} Si16 23 0.0 1
14 {} {0.0989008895172 0.540639674593 0.822873014613} Si17 24 0.0 1
14 {} {0.849634895986 0.463852050041 0.563162789445} Si18 25 0.0 1
14 {} {0.844412007404 0.228162210254 0.942657276417} Si19 26 0.0 1
14 {} {0.0986381353985 0.464074259595 0.693335792467} Si20 27 0.0 1
14 {} {0.0944327470259 0.228922621954 0.81491922304} Si21 28 0.0 1
8 {} {0.361031514667 0.588619667138 0.0463250010426} O5 29 0.0 1
1 {} {0.261357759834 0.593250930251 0.106224889474} H4 30 0.0 1
8 {} {0.110762241303 0.596436653398 0.742819139986} O6 31 0.0 1
1 {} {0.0137673184311 0.62138344434 0.741010579655} H5 32 0.0 1
8 {} {0.333458306235 0.176455656202 0.0410366290438} O7 33 0.0 1
1 {} {0.932558830703 0.173169835123 0.101283680745} H6 34 0.0 1
8 {} {0.0836878626311 0.177894425021 0.714939453259} O8 35 0.0 1
1 {} {0.183025649534 0.174539968472 0.654855854922} H7 36 0.0 1
14 {} {0.347762012269 0.306645150046 0.0635432468403} Si22 37 0.0 1
14 {} {0.3483361196 0.384866392597 0.444259559831} Si23 38 0.0 1
14 {} {0.597902011076 0.306686956166 0.193155855846} Si24 39 0.0 1
14 {} {0.598496213925 0.382992678217 0.317681675864} Si25 40 0.0 1
14 {} {0.355175958936 0.538811643104 0.432848329994} Si26 41 0.0 1
14 {} {0.605453483046 0.53688885599 0.307269614304} Si27 42 0.0 1
14 {} {0.348767772964 0.457815049941 0.0658730607557} Si28 43 0.0 1
14 {} {0.344577989944 0.228841599086 0.441934920213} Si29 44 0.0 1
14 {} {0.600268425934 0.458004476607 0.191981122517} Si30 45 0.0 1
14 {} {0.594517782553 0.228170531331 0.314102870407} Si31 46 0.0 1
8 {} {0.843001113492 0.595662550656 0.517693920387} O9 47 0.0 1
1 {} {0.939506546246 0.621043343445 0.517424086752} H8 48 0.0 1
8 {} {0.613690017665 0.588965099433 0.210922856352} O10 49 0.0 1
1 {} {0.512457642769 0.592990006608 0.151925848313} H9 50 0.0 1
8 {} {0.833606865854 0.177780349132 0.541709145095} O11 51 0.0 1
1 {} {0.432961946813 0.174404808192 0.601736008587} H10 52 0.0 1
8 {} {0.583599465452 0.176482153765 0.215966294053} O12 53 0.0 1
1 {} {0.68253034131 0.173055365165 0.155728233796} H11 54 0.0 1
14 {} {0.348077342419 0.30728260962 0.56417941558} Si32 55 0.0 1
14 {} {0.348470264017 0.38304695096 0.939317280662} Si33 56 0.0 1
14 {} {0.598011671568 0.307393092603 0.693225574695} Si34 57 0.0 1
14 {} {0.598833671606 0.385109905633 0.812797430954} Si35 58 0.0 1
14 {} {0.347926270481 0.536486908871 0.950367631176} Si36 59 0.0 1
14 {} {0.597466477412 0.538612547018 0.825001483716} Si37 60 0.0 1
14 {} {0.349028542537 0.463245571334 0.563867355326} Si38 61 0.0 1
14 {} {0.344269214578 0.228093002027 0.942777297717} Si39 62 0.0 1
14 {} {0.599544822339 0.463418444129 0.69282774385} Si40 63 0.0 1
14 {} {0.594315208066 0.228876611258 0.815046005468} Si41 64 0.0 1
8 {} {0.861849480108 0.589428356429 0.044262292698} O13 65 0.0 1
1 {} {0.761773299969 0.59336249805 0.104517056819} H12 66 0.0 1
8 {} {0.591701256395 0.593696247243 0.743134022522} O14 67 0.0 1
14 {} {0.603065447717 0.657692545022 0.741626506597} Si42 68 0.0 1
8 {} {0.833643312677 0.176546721293 0.0409965343014} O15 69 0.0 1
1 {} {0.432437179089 0.173048382149 0.101251449207} H13 70 0.0 1
8 {} {0.58363332503 0.177872262359 0.715020386442} O16 71 0.0 1
1 {} {0.682984332749 0.174583852439 0.654914133078} H14 72 0.0 1
7 {} {0.467228003387 0.683641707376 0.634649950044} N 73 0.0 1
1 {} {0.456706296462 0.724583933252 0.64070815757} H16 74 0.0 1
9 {} {0.806240791734 0.672007224996 0.720719149837} F4 75 0.0 1
9 {} {0.391869566545 0.680244664204 0.388585337417} F5 76 0.0 1
9 {} {0.562032950567 0.680727558466 0.875622526566} F3 77 0.0 1
9 {} {0.138701957334 0.670113250763 0.535737217774} F1 78 0.0 1
9 {} {0.425870651929 0.793591437963 0.664383818355} F2 79 0.0 1
9 {} {0.580015389322 0.796420660597 0.562188124279} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end