iterations/neb0_image04_iter64.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 {} {0.848417121375 0.307161592565 0.0630039645823} Si1 1 0.0 1
14 {} {0.848626550241 0.385283618652 0.444916174817} Si2 2 0.0 1
14 {} {0.0984135777863 0.307044218913 0.193187915349} Si3 3 0.0 1
14 {} {0.0984740663043 0.383332747171 0.318046079346} Si4 4 0.0 1
14 {} {0.856283377139 0.541075951837 0.436815651146} Si5 5 0.0 1
14 {} {0.102782697972 0.537340732939 0.306874737418} Si6 6 0.0 1
14 {} {0.850030200744 0.458898966155 0.0643962159747} Si7 7 0.0 1
14 {} {0.845202421502 0.229288402923 0.442197479743} Si8 8 0.0 1
14 {} {0.0992229693083 0.458423233358 0.192645004168} Si9 9 0.0 1
14 {} {0.0950827155546 0.228539942224 0.313979336934} Si10 10 0.0 1
8 {} {0.352602624043 0.593414681396 0.520080999651} O1 11 0.0 1
14 {} {0.337867789767 0.658209110734 0.521611628354} Si11 12 0.0 1
8 {} {0.11102984236 0.589718398752 0.211844165555} O2 13 0.0 1
1 {} {0.0112608509142 0.593450885826 0.151442148339} H1 14 0.0 1
8 {} {0.334109429869 0.178004926093 0.541175976043} O3 15 0.0 1
1 {} {0.933216989392 0.174669255126 0.601529775119} H2 16 0.0 1
8 {} {0.0837968016733 0.176887351438 0.215984107262} O4 17 0.0 1
1 {} {0.182790877536 0.173250168043 0.15587538568} H3 18 0.0 1
14 {} {0.848884180548 0.307687250442 0.564539927481} Si12 19 0.0 1
14 {} {0.849321084071 0.38387359693 0.938977634964} Si13 20 0.0 1
14 {} {0.0990204358472 0.308266872174 0.693835456885} Si14 21 0.0 1
14 {} {0.099362894188 0.386440916379 0.812114234966} Si15 22 0.0 1
14 {} {0.85101561562 0.537827218769 0.949207794628} Si16 23 0.0 1
14 {} {0.101509072745 0.54165222082 0.824520944451} Si17 24 0.0 1
14 {} {0.849998429236 0.464044791815 0.562830009431} Si18 25 0.0 1
14 {} {0.845126822358 0.22845192659 0.942615379929} Si19 26 0.0 1
14 {} {0.0990642190567 0.465132745508 0.693246281195} Si20 27 0.0 1
14 {} {0.09525262635 0.229415448521 0.814708471317} Si21 28 0.0 1
8 {} {0.362793801128 0.588850335773 0.0475268436419} O5 29 0.0 1
1 {} {0.262133248235 0.593913810485 0.106480216232} H4 30 0.0 1
8 {} {0.124468343225 0.598586213317 0.752316202696} O6 31 0.0 1
1 {} {0.0267572078734 0.622582463532 0.736691071491} H5 32 0.0 1
8 {} {0.33393731813 0.176883202107 0.0410834002144} O7 33 0.0 1
1 {} {0.932968681258 0.173340650317 0.101146725813} H6 34 0.0 1
8 {} {0.0841459107709 0.178542752849 0.714565056993} O8 35 0.0 1
1 {} {0.18351095655 0.17490808176 0.654611101133} H7 36 0.0 1
14 {} {0.348275316915 0.306996115863 0.0629865905837} Si22 37 0.0 1
14 {} {0.348760542281 0.385389155101 0.44460621847} Si23 38 0.0 1
14 {} {0.598253451918 0.307125745841 0.193203625611} Si24 39 0.0 1
14 {} {0.5989191858 0.38351128372 0.317877441179} Si25 40 0.0 1
14 {} {0.353608456674 0.539940762737 0.434044849244} Si26 41 0.0 1
14 {} {0.60687065371 0.538175698187 0.308351423069} Si27 42 0.0 1
14 {} {0.350604818271 0.458046514617 0.0668466654866} Si28 43 0.0 1
14 {} {0.345141110125 0.2292455935 0.44205027524} Si29 44 0.0 1
14 {} {0.601791464586 0.458892354045 0.193401392466} Si30 45 0.0 1
14 {} {0.59515806027 0.22858786481 0.314012830705} Si31 46 0.0 1
8 {} {0.854552983907 0.593585160295 0.527235920291} O9 47 0.0 1
1 {} {0.938108455072 0.622619426546 0.517866517608} H8 48 0.0 1
8 {} {0.614377356149 0.589962933029 0.211760267348} O10 49 0.0 1
1 {} {0.513012012872 0.594067559276 0.152591948274} H9 50 0.0 1
8 {} {0.833969407911 0.178081305415 0.54141222007} O11 51 0.0 1
1 {} {0.433315838717 0.174438399308 0.601250421223} H10 52 0.0 1
8 {} {0.584094484543 0.176954629604 0.215949393758} O12 53 0.0 1
1 {} {0.683041219865 0.173389995336 0.155763454925} H11 54 0.0 1
14 {} {0.348627013269 0.307775227952 0.564057414991} Si32 55 0.0 1
14 {} {0.349088548886 0.3836004058 0.939282114534} Si33 56 0.0 1
14 {} {0.598523367129 0.307931130161 0.693485910734} Si34 57 0.0 1
14 {} {0.599080689759 0.385864146537 0.812228351452} Si35 58 0.0 1
14 {} {0.350387877537 0.536688739104 0.952225490826} Si36 59 0.0 1
14 {} {0.598331758678 0.540064918461 0.823866278038} Si37 60 0.0 1
14 {} {0.348890918229 0.463670601997 0.563450832566} Si38 61 0.0 1
14 {} {0.345070877515 0.228399728732 0.942728738861} Si39 62 0.0 1
14 {} {0.599423419441 0.464204062522 0.692465806776} Si40 63 0.0 1
14 {} {0.595032435488 0.229255709784 0.814706041182} Si41 64 0.0 1
8 {} {0.861753775709 0.589992276543 0.0447316858802} O13 65 0.0 1
1 {} {0.761621424875 0.59421519807 0.104853327483} H12 66 0.0 1
8 {} {0.593998281988 0.595162643414 0.743126230653} O14 67 0.0 1
14 {} {0.603872607632 0.660071980377 0.738227175103} Si42 68 0.0 1
8 {} {0.833981507907 0.176930379273 0.0409906134937} O15 69 0.0 1
1 {} {0.432936581027 0.173329260188 0.101224719229} H13 70 0.0 1
8 {} {0.584079165547 0.178316170783 0.714741556419} O16 71 0.0 1
1 {} {0.683399995925 0.174805043894 0.65469326866} H14 72 0.0 1
7 {} {0.471157096483 0.685675930531 0.627711143589} N 73 0.0 1
1 {} {0.434273691455 0.74624768033 0.655128555315} H16 74 0.0 1
9 {} {0.80542289932 0.674600592543 0.719758070362} F4 75 0.0 1
9 {} {0.363375809458 0.678886526901 0.385108581296} F5 76 0.0 1
9 {} {0.557427718373 0.679877188106 0.874180866015} F3 77 0.0 1
9 {} {0.132484139749 0.668585240526 0.547203613716} F1 78 0.0 1
9 {} {0.416061058926 0.784900567377 0.675908796828} F2 79 0.0 1
9 {} {0.587403389746 0.741977780882 0.520331273586} 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
@end
@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