./iterations/neb0_image06_iter47.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.84911188301 0.307624992874 0.0635148860099} Si1 1 0.0 1
14 {} {0.849847079584 0.385168241798 0.4438105208} Si2 2 0.0 1
14 {} {0.0990554592843 0.307436784933 0.192093193045} Si3 3 0.0 1
14 {} {0.0990900934108 0.383564741953 0.318369657048} Si4 4 0.0 1
14 {} {0.856305375394 0.540613549221 0.436826019446} Si5 5 0.0 1
14 {} {0.102986620379 0.537644776799 0.30740927398} Si6 6 0.0 1
14 {} {0.849820076106 0.458911366448 0.0661399580042} Si7 7 0.0 1
14 {} {0.84533371136 0.229700140499 0.441950337383} Si8 8 0.0 1
14 {} {0.0998800462676 0.458668837424 0.191791123275} Si9 9 0.0 1
14 {} {0.0951657722985 0.228955676377 0.314084417288} Si10 10 0.0 1
8 {} {0.357317514438 0.593110788825 0.518627109177} O1 11 0.0 1
14 {} {0.31679830922 0.655376581249 0.520564706121} Si11 12 0.0 1
8 {} {0.111393615737 0.590137355261 0.211616898914} O2 13 0.0 1
1 {} {0.012163906333 0.593172631951 0.150261686561} H1 14 0.0 1
8 {} {0.334570651346 0.178056025309 0.540598333128} O3 15 0.0 1
1 {} {0.933430896116 0.175242298149 0.601332227607} H2 16 0.0 1
8 {} {0.0842086724388 0.17712655253 0.216147798329} O4 17 0.0 1
1 {} {0.183112887916 0.173833069505 0.155789008463} H3 18 0.0 1
14 {} {0.849399522874 0.307981067012 0.565569842374} Si12 19 0.0 1
14 {} {0.849459083062 0.384168984678 0.93824258812} Si13 20 0.0 1
14 {} {0.099342355466 0.308945576778 0.693400946155} Si14 21 0.0 1
14 {} {0.100082266108 0.387393171996 0.813624803107} Si15 22 0.0 1
14 {} {0.84999523979 0.537713797363 0.94810441306} Si16 23 0.0 1
14 {} {0.103725916278 0.542596602783 0.825592749622} Si17 24 0.0 1
14 {} {0.850963326826 0.463843272333 0.563554903803} Si18 25 0.0 1
14 {} {0.845321597593 0.228949164072 0.94239280681} Si19 26 0.0 1
14 {} {0.0997655294344 0.466517228837 0.691680845873} Si20 27 0.0 1
14 {} {0.095524242565 0.229958792159 0.815206865423} Si21 28 0.0 1
8 {} {0.364467027461 0.58914999319 0.0462948895995} O5 29 0.0 1
1 {} {0.263890610612 0.593625362944 0.105409013881} H4 30 0.0 1
8 {} {0.142220284101 0.602772995266 0.768608849111} O6 31 0.0 1
1 {} {0.0523503098935 0.620007721434 0.720473750571} H5 32 0.0 1
8 {} {0.334346756708 0.177269003752 0.0409103103826} O7 33 0.0 1
1 {} {0.933344005588 0.17395570061 0.10112751679} H6 34 0.0 1
8 {} {0.0845573351939 0.17916971334 0.714378249954} O8 35 0.0 1
1 {} {0.183950200948 0.175730942525 0.65430694939} H7 36 0.0 1
14 {} {0.349128728678 0.307644671082 0.0635743347098} Si22 37 0.0 1
14 {} {0.349044031655 0.385616827636 0.443379759661} Si23 38 0.0 1
14 {} {0.599096236502 0.30770855597 0.192118277605} Si24 39 0.0 1
14 {} {0.599908166473 0.383787698478 0.31894149984} Si25 40 0.0 1
14 {} {0.354892116927 0.537979226135 0.429740759956} Si26 41 0.0 1
14 {} {0.607758544088 0.538924342478 0.309109804838} Si27 42 0.0 1
14 {} {0.351554756038 0.458529862433 0.0686821315532} Si28 43 0.0 1
14 {} {0.345230339885 0.229564607836 0.441740337688} Si29 44 0.0 1
14 {} {0.601742565221 0.459478301093 0.193921116067} Si30 45 0.0 1
14 {} {0.595349447249 0.22927492765 0.314167829402} Si31 46 0.0 1
8 {} {0.857469400399 0.592481486476 0.533156824059} O9 47 0.0 1
1 {} {0.940505714578 0.621087967938 0.519732317336} H8 48 0.0 1
8 {} {0.613664467571 0.591401756832 0.213358489277} O10 49 0.0 1
1 {} {0.513626671145 0.593695560802 0.152392546309} H9 50 0.0 1
8 {} {0.834311540189 0.178254856109 0.540926775336} O11 51 0.0 1
1 {} {0.43361821495 0.174843765422 0.600979695281} H10 52 0.0 1
8 {} {0.584574160524 0.177524378432 0.216054276102} O12 53 0.0 1
1 {} {0.683448911932 0.174181953143 0.155698214851} H11 54 0.0 1
14 {} {0.348903768355 0.308076043284 0.565156305043} Si32 55 0.0 1
14 {} {0.350106656031 0.384357325506 0.939028454442} Si33 56 0.0 1
14 {} {0.59903300137 0.308369549453 0.69282767553} Si34 57 0.0 1
14 {} {0.599458521319 0.386294172511 0.813392727765} Si35 58 0.0 1
14 {} {0.349425028498 0.536407041699 0.951794477754} Si36 59 0.0 1
14 {} {0.597087016038 0.538780683389 0.825505360457} Si37 60 0.0 1
14 {} {0.349721858637 0.464297210627 0.564145675897} Si38 61 0.0 1
14 {} {0.345510572543 0.228924580794 0.942536130463} Si39 62 0.0 1
14 {} {0.600518069472 0.464462707374 0.690333448156} Si40 63 0.0 1
14 {} {0.59532510041 0.229644191238 0.814961619785} Si41 64 0.0 1
8 {} {0.861070331764 0.590246227579 0.0440778377172} O13 65 0.0 1
1 {} {0.762102103518 0.594016908441 0.104937820718} H12 66 0.0 1
8 {} {0.593801630678 0.595174696933 0.742991163634} O14 67 0.0 1
14 {} {0.602604085002 0.658906106042 0.739271381691} Si42 68 0.0 1
8 {} {0.834475524853 0.177297143376 0.0407532198011} O15 69 0.0 1
1 {} {0.433251586883 0.174028875842 0.101270994721} H13 70 0.0 1
8 {} {0.584453574424 0.178664653799 0.714697452125} O16 71 0.0 1
1 {} {0.683693787263 0.175448323844 0.654424154564} H14 72 0.0 1
7 {} {0.473069323406 0.687698173814 0.616888013312} N 73 0.0 1
1 {} {0.431327191658 0.753317179746 0.656715432226} H16 74 0.0 1
9 {} {0.796359939474 0.679797013261 0.716746665538} F4 75 0.0 1
9 {} {0.311864564142 0.6798235733 0.38493894556} F5 76 0.0 1
9 {} {0.539925945999 0.682573718179 0.86730701541} F3 77 0.0 1
9 {} {0.126141431939 0.669733608721 0.573269892142} F1 78 0.0 1
9 {} {0.430099528281 0.791883391429 0.666377803824} F2 79 0.0 1
9 {} {0.599490380511 0.700136948605 0.522419205562} 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
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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
@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