iterations/neb0_image07_iter48.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 {} {0.849081996506 0.307556713015 0.0629996055783} Si1 1 0.0 1
14 {} {0.849774114172 0.385197146623 0.444586723349} Si2 2 0.0 1
14 {} {0.0990771569974 0.307353703358 0.192699794481} Si3 3 0.0 1
14 {} {0.0992236369735 0.383479393321 0.317681128579} Si4 4 0.0 1
14 {} {0.857204239999 0.541353638928 0.437130286239} Si5 5 0.0 1
14 {} {0.10450961076 0.538185199673 0.307973502569} Si6 6 0.0 1
14 {} {0.849921222627 0.458773476815 0.0658955384206} Si7 7 0.0 1
14 {} {0.845374360402 0.22966660572 0.442089558537} Si8 8 0.0 1
14 {} {0.100266131952 0.458838002957 0.193481617477} Si9 9 0.0 1
14 {} {0.0952272269687 0.228921548491 0.313914882586} Si10 10 0.0 1
8 {} {0.367413910674 0.595863911272 0.515445412279} O1 11 0.0 1
14 {} {0.341053430311 0.661047146763 0.517450096824} Si11 12 0.0 1
8 {} {0.111692663767 0.589611824774 0.210307279148} O2 13 0.0 1
1 {} {0.0118890146882 0.593433722194 0.15004332515} H1 14 0.0 1
8 {} {0.334530449395 0.178136296549 0.540688942923} O3 15 0.0 1
1 {} {0.93342236713 0.175130886117 0.601278649504} H2 16 0.0 1
8 {} {0.0841910229884 0.17718761254 0.216018644662} O4 17 0.0 1
1 {} {0.183128628217 0.173728973283 0.155796312568} H3 18 0.0 1
14 {} {0.849438716317 0.307939185292 0.564971962362} Si12 19 0.0 1
14 {} {0.84964195681 0.384136372231 0.939092809957} Si13 20 0.0 1
14 {} {0.0994005457521 0.308941386465 0.694043785647} Si14 21 0.0 1
14 {} {0.100159333729 0.387453591282 0.812678764665} Si15 22 0.0 1
14 {} {0.850068248489 0.537346733396 0.949177385084} Si16 23 0.0 1
14 {} {0.101842177875 0.542594948269 0.825157832506} Si17 24 0.0 1
14 {} {0.851017305621 0.463996570123 0.562114724952} Si18 25 0.0 1
14 {} {0.84538767047 0.228929173068 0.942562381954} Si19 26 0.0 1
14 {} {0.100186077854 0.466528385699 0.692300347269} Si20 27 0.0 1
14 {} {0.0955786478749 0.229972371273 0.815028672851} Si21 28 0.0 1
8 {} {0.364391449472 0.588830893 0.0467110513749} O5 29 0.0 1
1 {} {0.263674698955 0.59387163929 0.105626402502} H4 30 0.0 1
8 {} {0.136085746038 0.60280909801 0.773182295236} O6 31 0.0 1
1 {} {0.065007850128 0.621998809149 0.71364412545} H5 32 0.0 1
8 {} {0.33432652874 0.177346310541 0.041007485205} O7 33 0.0 1
1 {} {0.933361176197 0.173854873183 0.101093380781} H6 34 0.0 1
8 {} {0.0845009520616 0.179290580956 0.714203318548} O8 35 0.0 1
1 {} {0.183962461577 0.175655647995 0.654309821566} H7 36 0.0 1
14 {} {0.349053609896 0.307587977676 0.0629862051027} Si22 37 0.0 1
14 {} {0.349224104503 0.385946034011 0.444483090526} Si23 38 0.0 1
14 {} {0.599045088791 0.307656068435 0.19262734903} Si24 39 0.0 1
14 {} {0.599809205144 0.383722346366 0.318181530428} Si25 40 0.0 1
14 {} {0.356596011806 0.541348937728 0.432410668156} Si26 41 0.0 1
14 {} {0.607497580536 0.539214712494 0.309124787405} Si27 42 0.0 1
14 {} {0.35175404843 0.458558316195 0.0677971149648} Si28 43 0.0 1
14 {} {0.345292337354 0.229559617092 0.441877147129} Si29 44 0.0 1
14 {} {0.602065324158 0.459569828483 0.195296978149} Si30 45 0.0 1
14 {} {0.595392132241 0.229242728749 0.314005165454} Si31 46 0.0 1
8 {} {0.862452845348 0.592184796819 0.53361594035} O9 47 0.0 1
1 {} {0.942443191481 0.621903440312 0.521298605246} H8 48 0.0 1
8 {} {0.614720237246 0.590953966067 0.212311317496} O10 49 0.0 1
1 {} {0.513808535041 0.594244170985 0.152583122176} H9 50 0.0 1
8 {} {0.834260882745 0.178300894012 0.541005452496} O11 51 0.0 1
1 {} {0.433622325684 0.174727044266 0.600917157767} H10 52 0.0 1
8 {} {0.584528921503 0.177583770393 0.215912021349} O12 53 0.0 1
1 {} {0.683467463121 0.174085246085 0.155705207549} H11 54 0.0 1
14 {} {0.348929233566 0.308147144173 0.564539918674} Si32 55 0.0 1
14 {} {0.350154303715 0.384311955801 0.939731049051} Si33 56 0.0 1
14 {} {0.599002136672 0.308300047005 0.693525330339} Si34 57 0.0 1
14 {} {0.599598926615 0.386298100997 0.812504101944} Si35 58 0.0 1
14 {} {0.349653723341 0.536607581901 0.951736372093} Si36 59 0.0 1
14 {} {0.598221132744 0.539560073505 0.824471471393} Si37 60 0.0 1
14 {} {0.350192610662 0.465287085194 0.56212554455} Si38 61 0.0 1
14 {} {0.345573492659 0.228908070356 0.942681468236} Si39 62 0.0 1
14 {} {0.600399321034 0.464583191675 0.691522791972} Si40 63 0.0 1
14 {} {0.59539710409 0.229607503061 0.814786232382} Si41 64 0.0 1
8 {} {0.861284390334 0.589749807145 0.0442273493944} O13 65 0.0 1
1 {} {0.762056746706 0.594264465344 0.104783173811} H12 66 0.0 1
8 {} {0.597859211558 0.595255571769 0.745306611886} O14 67 0.0 1
14 {} {0.598149726458 0.659583317407 0.744963481436} Si42 68 0.0 1
8 {} {0.83444394364 0.177365123358 0.0408669174605} O15 69 0.0 1
1 {} {0.433279507754 0.173937303107 0.101229833064} H13 70 0.0 1
8 {} {0.584413020444 0.178727317189 0.714541795947} O16 71 0.0 1
1 {} {0.683704977678 0.175343841705 0.654416250863} H14 72 0.0 1
7 {} {0.448534637237 0.688013544487 0.646008525323} N 73 0.0 1
1 {} {0.435563421108 0.752663535532 0.657142722181} H16 74 0.0 1
9 {} {0.792364683972 0.679013626977 0.717736124906} F4 75 0.0 1
9 {} {0.295279084995 0.679302605132 0.378812451426} F5 76 0.0 1
9 {} {0.547871136414 0.680260494933 0.879096436861} F3 77 0.0 1
9 {} {0.137445959554 0.667460615747 0.569703872642} F1 78 0.0 1
9 {} {0.432949563587 0.791121347828 0.662129261786} F2 79 0.0 1
9 {} {0.563674151201 0.689408765916 0.491135510284} 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
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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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end