iterations/neb0_image07_iter50.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849092443144 0.307556431869 0.0629835520974} Si1 1 0.0 1
14 {} {0.849765073652 0.385201612241 0.444599105878} Si2 2 0.0 1
14 {} {0.0990892397889 0.307356942683 0.192720377258} Si3 3 0.0 1
14 {} {0.0992531475538 0.383483292745 0.31770745202} Si4 4 0.0 1
14 {} {0.857286976083 0.541330987424 0.437174714576} Si5 5 0.0 1
14 {} {0.104379892677 0.538162815174 0.307869293432} Si6 6 0.0 1
14 {} {0.849959163652 0.45878901488 0.0658653856144} Si7 7 0.0 1
14 {} {0.845380305563 0.229671611283 0.442108442081} Si8 8 0.0 1
14 {} {0.100254779513 0.458845829144 0.193509514005} Si9 9 0.0 1
14 {} {0.0952318656796 0.22892501054 0.313909121588} Si10 10 0.0 1
8 {} {0.366579549008 0.595695264303 0.515605380837} O1 11 0.0 1
14 {} {0.341255306121 0.660936375255 0.517482303233} Si11 12 0.0 1
8 {} {0.111690480225 0.589632090188 0.210296150771} O2 13 0.0 1
1 {} {0.0118730514306 0.593427399957 0.150049055885} H1 14 0.0 1
8 {} {0.334532613599 0.178145542942 0.540687562924} O3 15 0.0 1
1 {} {0.933424640616 0.175131367867 0.601278510237} H2 16 0.0 1
8 {} {0.0841934796134 0.177189751051 0.21602226265} O4 17 0.0 1
1 {} {0.183132314 0.17373013947 0.155795724915} H3 18 0.0 1
14 {} {0.849443736855 0.307940381519 0.564953158764} Si12 19 0.0 1
14 {} {0.849678897222 0.384143121181 0.939090990523} Si13 20 0.0 1
14 {} {0.0994115406938 0.308954177241 0.694074635481} Si14 21 0.0 1
14 {} {0.100174089377 0.387470050714 0.812617323066} Si15 22 0.0 1
14 {} {0.850151053983 0.537374901209 0.949201856058} Si16 23 0.0 1
14 {} {0.101948553591 0.542546242267 0.825217359459} Si17 24 0.0 1
14 {} {0.851022973306 0.46400579027 0.562105866135} Si18 25 0.0 1
14 {} {0.84539365587 0.228930979374 0.942572193894} Si19 26 0.0 1
14 {} {0.100206608656 0.466542337382 0.692327947215} Si20 27 0.0 1
14 {} {0.0955861488592 0.229982876759 0.815006419607} Si21 28 0.0 1
8 {} {0.364398211082 0.588839361284 0.0467455512288} O5 29 0.0 1
1 {} {0.263640343393 0.593882782416 0.105658902882} H4 30 0.0 1
8 {} {0.136045693444 0.60267130888 0.772948368945} O6 31 0.0 1
1 {} {0.0648085901153 0.622071031091 0.7137478864} H5 32 0.0 1
8 {} {0.334327724081 0.177346840993 0.041007630399} O7 33 0.0 1
1 {} {0.933365769248 0.173856345955 0.101094011086} H6 34 0.0 1
8 {} {0.084504950842 0.179293585053 0.714209647673} O8 35 0.0 1
1 {} {0.183965476274 0.175659565922 0.654311050009} H7 36 0.0 1
14 {} {0.349053002578 0.307583485093 0.0629648280867} Si22 37 0.0 1
14 {} {0.349243126192 0.385947651126 0.444515321681} Si23 38 0.0 1
14 {} {0.599038080183 0.307664165937 0.192657547285} Si24 39 0.0 1
14 {} {0.599793228638 0.383741066125 0.318187120443} Si25 40 0.0 1
14 {} {0.356533512288 0.541422588586 0.432657875065} Si26 41 0.0 1
14 {} {0.607637409322 0.539225092743 0.309090783285} Si27 42 0.0 1
14 {} {0.351780043264 0.458547779477 0.0678029446115} Si28 43 0.0 1
14 {} {0.345291144189 0.229573102942 0.441900576286} Si29 44 0.0 1
14 {} {0.602123595153 0.45958637235 0.195297409238} Si30 45 0.0 1
14 {} {0.595390683865 0.229243296634 0.313997807176} Si31 46 0.0 1
8 {} {0.862548112254 0.59217884375 0.533671184807} O9 47 0.0 1
1 {} {0.942400816961 0.621930936744 0.521298263195} H8 48 0.0 1
8 {} {0.614792735204 0.590942228886 0.212232066762} O10 49 0.0 1
1 {} {0.51380091305 0.594258656243 0.152549212642} H9 50 0.0 1
8 {} {0.834262251163 0.178301168902 0.541002970343} O11 51 0.0 1
1 {} {0.433623848756 0.174731053751 0.600916114012} H10 52 0.0 1
8 {} {0.584529050684 0.177582615676 0.215913641974} O12 53 0.0 1
1 {} {0.683472263712 0.17408591886 0.155702534387} H11 54 0.0 1
14 {} {0.348923359132 0.308157366679 0.564500297191} Si32 55 0.0 1
14 {} {0.35013495895 0.384302424812 0.939731194682} Si33 56 0.0 1
14 {} {0.598992970231 0.308301375647 0.693535827997} Si34 57 0.0 1
14 {} {0.599596897763 0.386303334962 0.812465549671} Si35 58 0.0 1
14 {} {0.349788632977 0.536588126019 0.95184652405} Si36 59 0.0 1
14 {} {0.598240831072 0.539566770791 0.824383017629} Si37 60 0.0 1
14 {} {0.350159898821 0.465207780762 0.56215580455} Si38 61 0.0 1
14 {} {0.345570356411 0.228912464059 0.94269591305} Si39 62 0.0 1
14 {} {0.600385731515 0.464584788256 0.691547567067} Si40 63 0.0 1
14 {} {0.595396926389 0.229611141496 0.814768044118} Si41 64 0.0 1
8 {} {0.861275562157 0.589764664692 0.0442260554718} O13 65 0.0 1
1 {} {0.762015856578 0.59426398542 0.104814301273} H12 66 0.0 1
8 {} {0.597729031912 0.595280131578 0.745215317826} O14 67 0.0 1
14 {} {0.598070145888 0.659671880207 0.744899591364} Si42 68 0.0 1
8 {} {0.834441754377 0.177364088449 0.0408671433045} O15 69 0.0 1
1 {} {0.433286473039 0.173937797977 0.101231898037} H13 70 0.0 1
8 {} {0.584419764172 0.178728175878 0.714544879334} O16 71 0.0 1
1 {} {0.683709027487 0.175344815237 0.654416247024} H14 72 0.0 1
7 {} {0.448440379273 0.687962267673 0.6459039508} N 73 0.0 1
1 {} {0.435614433395 0.752754513104 0.657079584707} H16 74 0.0 1
9 {} {0.792376472825 0.679007090711 0.717670236006} F4 75 0.0 1
9 {} {0.295728302955 0.679423808774 0.379162525113} F5 76 0.0 1
9 {} {0.547678499083 0.680272660973 0.879060024835} F3 77 0.0 1
9 {} {0.13768299863 0.667378671199 0.569575410176} F1 78 0.0 1
9 {} {0.432848017493 0.791106497722 0.662225291543} F2 79 0.0 1
9 {} {0.563773281479 0.689368500171 0.490816202059} 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 {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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