iterations/neb0_image04_iter27.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 {} {0.848348593785 0.307134543366 0.0629218647488} Si1 1 0.0 1
14 {} {0.848704564712 0.385132557153 0.444572281903} Si2 2 0.0 1
14 {} {0.0982815286213 0.307000831225 0.192994966312} Si3 3 0.0 1
14 {} {0.0984501227102 0.383149789856 0.317866968188} Si4 4 0.0 1
14 {} {0.855759177289 0.541405504191 0.436734941478} Si5 5 0.0 1
14 {} {0.103501133585 0.537381309136 0.307209298433} Si6 6 0.0 1
14 {} {0.848510791711 0.458287454477 0.0656268311608} Si7 7 0.0 1
14 {} {0.844908804228 0.229317022232 0.442177850185} Si8 8 0.0 1
14 {} {0.0992670597795 0.458324459332 0.192719875833} Si9 9 0.0 1
14 {} {0.0948046154555 0.228572040929 0.313939048454} Si10 10 0.0 1
8 {} {0.358158263497 0.594618275407 0.518161594298} O1 11 0.0 1
14 {} {0.334629736913 0.658942643267 0.527168819442} Si11 12 0.0 1
8 {} {0.111874181989 0.589511514696 0.211489842086} O2 13 0.0 1
1 {} {0.0121512622717 0.593572104883 0.151215053653} H1 14 0.0 1
8 {} {0.333865564702 0.177847754393 0.541179339994} O3 15 0.0 1
1 {} {0.933049833814 0.174755344538 0.601597104378} H2 16 0.0 1
8 {} {0.0835883995131 0.176936780726 0.21592360699} O4 17 0.0 1
1 {} {0.182695493123 0.173337200597 0.155860409434} H3 18 0.0 1
14 {} {0.848713999031 0.307668233983 0.56449845227} Si12 19 0.0 1
14 {} {0.849112087788 0.383669963887 0.939011037391} Si13 20 0.0 1
14 {} {0.0986044508993 0.30811586237 0.693907909207} Si14 21 0.0 1
14 {} {0.0994440098481 0.386186088444 0.812594480053} Si15 22 0.0 1
14 {} {0.84869507103 0.537125228397 0.949457438931} Si16 23 0.0 1
14 {} {0.099088882605 0.542203684071 0.822647280997} Si17 24 0.0 1
14 {} {0.850046609225 0.464017913002 0.561714637996} Si18 25 0.0 1
14 {} {0.844976315148 0.228520568242 0.942700030354} Si19 26 0.0 1
14 {} {0.0990542539427 0.464929048543 0.692753747143} Si20 27 0.0 1
14 {} {0.0950086423181 0.229416274643 0.814836600173} Si21 28 0.0 1
8 {} {0.362406630383 0.588716360233 0.046446475971} O5 29 0.0 1
1 {} {0.2622064628 0.593604082039 0.106068518212} H4 30 0.0 1
8 {} {0.128656053199 0.598908890234 0.754764065728} O6 31 0.0 1
1 {} {0.0356398713539 0.623377299168 0.730378000974} H5 32 0.0 1
8 {} {0.333691125659 0.176979323575 0.0411274237645} O7 33 0.0 1
1 {} {0.932870154481 0.173441495977 0.101237593954} H6 34 0.0 1
8 {} {0.083891792767 0.178632537057 0.714476764193} O8 35 0.0 1
1 {} {0.183391369286 0.175025568165 0.654591940953} H7 36 0.0 1
14 {} {0.348328033779 0.307098850549 0.0629730543663} Si22 37 0.0 1
14 {} {0.349068216292 0.384869730366 0.444055786017} Si23 38 0.0 1
14 {} {0.598376575011 0.307153927764 0.192954234535} Si24 39 0.0 1
14 {} {0.599268233321 0.383199977545 0.31791043776} Si25 40 0.0 1
14 {} {0.354341676084 0.540844941061 0.435297374049} Si26 41 0.0 1
14 {} {0.605967739476 0.538480517066 0.308603021915} Si27 42 0.0 1
14 {} {0.350738548577 0.458304966645 0.0666528718408} Si28 43 0.0 1
14 {} {0.344914077236 0.22907646786 0.442046323596} Si29 44 0.0 1
14 {} {0.600552755768 0.458896529794 0.194805852504} Si30 45 0.0 1
14 {} {0.594929674189 0.228696401262 0.313883189649} Si31 46 0.0 1
8 {} {0.852428622122 0.594168436306 0.525872648039} O9 47 0.0 1
1 {} {0.943912757948 0.62147229812 0.522085741318} H8 48 0.0 1
8 {} {0.614122762696 0.589760596543 0.211090028341} O10 49 0.0 1
1 {} {0.513452660499 0.593866586208 0.151382528077} H9 50 0.0 1
8 {} {0.833736461938 0.178147723719 0.54147850871} O11 51 0.0 1
1 {} {0.433064815141 0.174426680459 0.601352448072} H10 52 0.0 1
8 {} {0.583900237627 0.177071546802 0.215839199871} O12 53 0.0 1
1 {} {0.682916904406 0.173468500146 0.155686500779} H11 54 0.0 1
14 {} {0.348352734238 0.307434310862 0.564374703006} Si32 55 0.0 1
14 {} {0.349542197299 0.383742821861 0.93952007028} Si33 56 0.0 1
14 {} {0.598498501742 0.3078650722 0.693492428254} Si34 57 0.0 1
14 {} {0.599277361266 0.385837146736 0.81225370752} Si35 58 0.0 1
14 {} {0.348465406925 0.53671987086 0.950888566353} Si36 59 0.0 1
14 {} {0.596872319648 0.54036827634 0.822486898441} Si37 60 0.0 1
14 {} {0.349748292027 0.463602436747 0.562628581906} Si38 61 0.0 1
14 {} {0.344915740268 0.228499696662 0.942805306893} Si39 62 0.0 1
14 {} {0.600223898208 0.464309014879 0.692513971821} Si40 63 0.0 1
14 {} {0.594909420954 0.229264721549 0.81482647132} Si41 64 0.0 1
8 {} {0.861948850983 0.589358265151 0.0444459195332} O13 65 0.0 1
1 {} {0.762539882092 0.593842149597 0.104789814363} H12 66 0.0 1
8 {} {0.593718885558 0.595483238985 0.743347003143} O14 67 0.0 1
14 {} {0.600222618141 0.661010485195 0.739065955689} Si42 68 0.0 1
8 {} {0.833848711286 0.177020778013 0.0410718497272} O15 69 0.0 1
1 {} {0.432795144282 0.173413866655 0.101209879809} H13 70 0.0 1
8 {} {0.583753563451 0.178401173811 0.714680537542} O16 71 0.0 1
1 {} {0.683185012138 0.174929578897 0.654678302943} H14 72 0.0 1
7 {} {0.46340941205 0.684112973831 0.634097198281} N 73 0.0 1
1 {} {0.439629783124 0.74334377523 0.651625863674} H16 74 0.0 1
9 {} {0.803419434641 0.674858272355 0.721129540504} F4 75 0.0 1
9 {} {0.361473575506 0.67807097392 0.388482485098} F5 76 0.0 1
9 {} {0.555280750631 0.680264356468 0.876181115099} F3 77 0.0 1
9 {} {0.128987075335 0.668478426247 0.555124483414} F1 78 0.0 1
9 {} {0.420197956246 0.782442225857 0.673507191912} F2 79 0.0 1
9 {} {0.59075849293 0.746990167866 0.508481632349} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
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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}}}
@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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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end