iterations/neb0_image09_iter47.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849597199055 0.307943224 0.0625881886924} Si1 1 0.0 1
14 {} {0.850225498374 0.385263936558 0.444352806274} Si2 2 0.0 1
14 {} {0.099530228872 0.307640513553 0.19256649116} Si3 3 0.0 1
14 {} {0.0996992647526 0.383588181781 0.317824528576} Si4 4 0.0 1
14 {} {0.860092616775 0.542761607193 0.43966317254} Si5 5 0.0 1
14 {} {0.104314457012 0.537929727809 0.305234611858} Si6 6 0.0 1
14 {} {0.848321200152 0.458941398993 0.0663259528756} Si7 7 0.0 1
14 {} {0.845894673212 0.229975075592 0.442239806593} Si8 8 0.0 1
14 {} {0.0996237209223 0.458716241857 0.192724067838} Si9 9 0.0 1
14 {} {0.0956407863189 0.229194982626 0.313641252526} Si10 10 0.0 1
8 {} {0.337746012374 0.592160202083 0.523745854808} O1 11 0.0 1
14 {} {0.351171280926 0.659416144439 0.517829972282} Si11 12 0.0 1
8 {} {0.112965163823 0.589471793126 0.208394843111} O2 13 0.0 1
1 {} {0.0126594316095 0.594330663319 0.149029695998} H1 14 0.0 1
8 {} {0.334891524613 0.178168647913 0.540365519555} O3 15 0.0 1
1 {} {0.933759445062 0.175302412573 0.600997716372} H2 16 0.0 1
8 {} {0.0845946739377 0.177461609741 0.215911859646} O4 17 0.0 1
1 {} {0.183576741351 0.173892288047 0.155799830153} H3 18 0.0 1
14 {} {0.850096974165 0.308199495041 0.565182725541} Si12 19 0.0 1
14 {} {0.849602243123 0.384572542137 0.938826426398} Si13 20 0.0 1
14 {} {0.0998961857471 0.309577052506 0.69461991086} Si14 21 0.0 1
14 {} {0.100663638493 0.388264322879 0.812974826602} Si15 22 0.0 1
14 {} {0.852288670389 0.537594323762 0.951080701386} Si16 23 0.0 1
14 {} {0.103411022677 0.543422962702 0.820623986192} Si17 24 0.0 1
14 {} {0.851187096062 0.464291842007 0.56046384267} Si18 25 0.0 1
14 {} {0.845962751016 0.229283719646 0.942574157009} Si19 26 0.0 1
14 {} {0.101289051618 0.466799818205 0.690481257505} Si20 27 0.0 1
14 {} {0.0961653507921 0.230471306694 0.814960452439} Si21 28 0.0 1
8 {} {0.36404238604 0.589356036724 0.0468419525414} O5 29 0.0 1
1 {} {0.263646148919 0.594159818068 0.106765067661} H4 30 0.0 1
8 {} {0.109604725671 0.604476694733 0.780406261146} O6 31 0.0 1
1 {} {0.11043071321 0.625847006937 0.702994012682} H5 32 0.0 1
8 {} {0.334865523611 0.177780385268 0.0410699888487} O7 33 0.0 1
1 {} {0.933876277269 0.174080314613 0.100977041938} H6 34 0.0 1
8 {} {0.0849669992902 0.179955626639 0.713857730329} O8 35 0.0 1
1 {} {0.18451990748 0.176044838614 0.654162888724} H7 36 0.0 1
14 {} {0.349553599494 0.307977244913 0.0626796256647} Si22 37 0.0 1
14 {} {0.350013617728 0.385348062847 0.443869081015} Si23 38 0.0 1
14 {} {0.599604141497 0.308119516396 0.192479487699} Si24 39 0.0 1
14 {} {0.600535363358 0.384003860355 0.318296595934} Si25 40 0.0 1
14 {} {0.353039751233 0.541136610149 0.434525333528} Si26 41 0.0 1
14 {} {0.607860383071 0.541572744634 0.311026785597} Si27 42 0.0 1
14 {} {0.353558102893 0.458843595927 0.0687729517435} Si28 43 0.0 1
14 {} {0.345533490079 0.229721988437 0.442074973895} Si29 44 0.0 1
14 {} {0.602622753118 0.460769750505 0.198613771634} Si30 45 0.0 1
14 {} {0.595812407877 0.229698008343 0.313871855613} Si31 46 0.0 1
8 {} {0.874989739882 0.590885840145 0.539470139756} O9 47 0.0 1
1 {} {0.950509409406 0.62231153917 0.531576874482} H8 48 0.0 1
8 {} {0.616692764104 0.591395667399 0.210033407143} O10 49 0.0 1
1 {} {0.514862346117 0.595593481475 0.151759617881} H9 50 0.0 1
8 {} {0.834630139209 0.178527862524 0.540763663668} O11 51 0.0 1
1 {} {0.433921740665 0.174722830134 0.600567561155} H10 52 0.0 1
8 {} {0.585025560373 0.178063973606 0.215850968239} O12 53 0.0 1
1 {} {0.683999455842 0.174426321711 0.155744635993} H11 54 0.0 1
14 {} {0.349118344213 0.30808283477 0.564658845691} Si32 55 0.0 1
14 {} {0.350949370487 0.384811200443 0.939714725551} Si33 56 0.0 1
14 {} {0.59938723332 0.308720436955 0.693571350391} Si34 57 0.0 1
14 {} {0.600048168987 0.386807157985 0.812343131847} Si35 58 0.0 1
14 {} {0.353757475424 0.537104964565 0.953420315863} Si36 59 0.0 1
14 {} {0.600872041386 0.541701364269 0.818796671123} Si37 60 0.0 1
14 {} {0.351494185727 0.464410316987 0.560243834687} Si38 61 0.0 1
14 {} {0.346225676194 0.229274473419 0.942705957279} Si39 62 0.0 1
14 {} {0.601238392575 0.465037488208 0.690876684064} Si40 63 0.0 1
14 {} {0.595995090857 0.229982359904 0.814605732275} Si41 64 0.0 1
8 {} {0.861310671868 0.59005718247 0.044192851073} O13 65 0.0 1
1 {} {0.762495412777 0.594658381448 0.105653697412} H12 66 0.0 1
8 {} {0.595166691138 0.597252633991 0.744204887367} O14 67 0.0 1
14 {} {0.588315745035 0.662853814102 0.745168325489} Si42 68 0.0 1
8 {} {0.834880188892 0.177779813045 0.0409019787163} O15 69 0.0 1
1 {} {0.433838828501 0.174245568728 0.101210936166} H13 70 0.0 1
8 {} {0.584798344771 0.179187780245 0.714293715408} O16 71 0.0 1
1 {} {0.684108103656 0.175599135405 0.6542891554} H14 72 0.0 1
7 {} {0.443100047329 0.689163498482 0.646147455339} N 73 0.0 1
1 {} {0.438280164029 0.75300802124 0.653022322789} H16 74 0.0 1
9 {} {0.784626942295 0.680627680724 0.71948935439} F4 75 0.0 1
9 {} {0.265713359463 0.682775481762 0.391976306364} F5 76 0.0 1
9 {} {0.545955458009 0.679263036416 0.884484099845} F3 77 0.0 1
9 {} {0.141129902045 0.66199530975 0.585721556722} F1 78 0.0 1
9 {} {0.436625259051 0.79120819695 0.65963622053} F2 79 0.0 1
9 {} {0.553027236255 0.65937050588 0.452844535573} 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
Order 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
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Name string {{}}
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Type string atom
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@data
@end