iterations/neb0_image03_iter2.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848235135665 0.307017663948 0.0631315574956} Si1 1 0.0 1
14 {} {0.848646816172 0.385116899838 0.444535615362} Si2 2 0.0 1
14 {} {0.0980772551295 0.306955156014 0.19301275556} Si3 3 0.0 1
14 {} {0.0984769149282 0.38308493948 0.31798059205} Si4 4 0.0 1
14 {} {0.855387518892 0.541364562697 0.436171646486} Si5 5 0.0 1
14 {} {0.103257502316 0.537260907139 0.307449018106} Si6 6 0.0 1
14 {} {0.848540053806 0.458217289184 0.0656001138351} Si7 7 0.0 1
14 {} {0.844572374445 0.229158861948 0.442058804679} Si8 8 0.0 1
14 {} {0.099070848981 0.458254922853 0.192766240767} Si9 9 0.0 1
14 {} {0.0945402715522 0.228492981625 0.314107536851} Si10 10 0.0 1
8 {} {0.349574398784 0.591745578487 0.521908428531} O1 11 0.0 1
14 {} {0.35039523899 0.656512394013 0.518959311412} Si11 12 0.0 1
8 {} {0.112020634096 0.589541422356 0.211667227487} O2 13 0.0 1
1 {} {0.01212498759 0.593441324083 0.15158131425} H1 14 0.0 1
8 {} {0.333641721534 0.177738680593 0.541266349619} O3 15 0.0 1
1 {} {0.932844853273 0.174738621481 0.601771379671} H2 16 0.0 1
8 {} {0.0835029840935 0.176823448418 0.216041811367} O4 17 0.0 1
1 {} {0.182470408522 0.173308793993 0.155863658176} H3 18 0.0 1
14 {} {0.848285935975 0.307581567392 0.564405180274} Si12 19 0.0 1
14 {} {0.849201505013 0.383476098307 0.938928546534} Si13 20 0.0 1
14 {} {0.098217920711 0.30797951468 0.693580486464} Si14 21 0.0 1
14 {} {0.099370124405 0.386105233763 0.812341224415} Si15 22 0.0 1
14 {} {0.850657661882 0.536871288962 0.94972981356} Si16 23 0.0 1
14 {} {0.0997265557945 0.541228449883 0.821503751431} Si17 24 0.0 1
14 {} {0.850197315323 0.46403637427 0.562212971671} Si18 25 0.0 1
14 {} {0.844564514761 0.228415119605 0.942734009198} Si19 26 0.0 1
14 {} {0.0994455382118 0.464644523037 0.692252532985} Si20 27 0.0 1
14 {} {0.0946008702376 0.229296261707 0.815028616511} Si21 28 0.0 1
8 {} {0.361255760068 0.588858042029 0.046137308175} O5 29 0.0 1
1 {} {0.261693554634 0.593431589842 0.10645651475} H4 30 0.0 1
8 {} {0.10810590429 0.597813085693 0.752871815263} O6 31 0.0 1
1 {} {0.0421574992098 0.623091100169 0.730523385504} H5 32 0.0 1
8 {} {0.333545674174 0.176810564317 0.0410930659134} O7 33 0.0 1
1 {} {0.932608019848 0.173417474161 0.101372227268} H6 34 0.0 1
8 {} {0.0837582569555 0.178433660779 0.714704778059} O8 35 0.0 1
1 {} {0.183123646758 0.174954377054 0.654674272672} H7 36 0.0 1
14 {} {0.348066517036 0.306991401428 0.0631863851577} Si22 37 0.0 1
14 {} {0.348938641039 0.384728649541 0.44409647754} Si23 38 0.0 1
14 {} {0.598208570433 0.306994844757 0.192833727013} Si24 39 0.0 1
14 {} {0.599059220816 0.383167338197 0.317748387771} Si25 40 0.0 1
14 {} {0.353773324528 0.539199346071 0.434118477608} Si26 41 0.0 1
14 {} {0.605484415122 0.538669074993 0.309024847598} Si27 42 0.0 1
14 {} {0.350138480911 0.458082657527 0.0665009248071} Si28 43 0.0 1
14 {} {0.344608191214 0.228983443747 0.442010122347} Si29 44 0.0 1
14 {} {0.600186453976 0.458956490888 0.194593557922} Si30 45 0.0 1
14 {} {0.594616092075 0.228508910818 0.313942889712} Si31 46 0.0 1
8 {} {0.85075512736 0.59450688418 0.522659857262} O9 47 0.0 1
1 {} {0.943051226725 0.620992934776 0.523669472136} H8 48 0.0 1
8 {} {0.615102123085 0.589231434302 0.209246949996} O10 49 0.0 1
1 {} {0.51325736602 0.593576412883 0.150948969384} H9 50 0.0 1
8 {} {0.833597591339 0.178007826024 0.541569695674} O11 51 0.0 1
1 {} {0.432746516244 0.174451986081 0.601541154233} H10 52 0.0 1
8 {} {0.583771582095 0.176836920224 0.215876639954} O12 53 0.0 1
1 {} {0.682663045932 0.173365130541 0.155600804503} H11 54 0.0 1
14 {} {0.348100130051 0.307348123667 0.564388213214} Si32 55 0.0 1
14 {} {0.349228904119 0.38348753659 0.93920593262} Si33 56 0.0 1
14 {} {0.598170155136 0.307742097287 0.693335261724} Si34 57 0.0 1
14 {} {0.599222048276 0.385628391179 0.812418037173} Si35 58 0.0 1
14 {} {0.349293559486 0.536674334281 0.951103266997} Si36 59 0.0 1
14 {} {0.598091039622 0.539635169785 0.822692621402} Si37 60 0.0 1
14 {} {0.34974327214 0.463181091849 0.56282284669} Si38 61 0.0 1
14 {} {0.3445136972 0.228403513897 0.94282274522} Si39 62 0.0 1
14 {} {0.60009408194 0.463934832885 0.692005655787} Si40 63 0.0 1
14 {} {0.594504733343 0.229175230663 0.815031804777} Si41 64 0.0 1
8 {} {0.862012050562 0.589380576391 0.0441176185505} O13 65 0.0 1
1 {} {0.762337495362 0.593372661399 0.10503639761} H12 66 0.0 1
8 {} {0.592553201924 0.594801671611 0.742874676769} O14 67 0.0 1
14 {} {0.600880608418 0.659407813442 0.740710434226} Si42 68 0.0 1
8 {} {0.833746172192 0.17683251778 0.0410428576232} O15 69 0.0 1
1 {} {0.432576339583 0.173340335059 0.101249473302} H13 70 0.0 1
8 {} {0.583613458484 0.178270561168 0.714851605426} O16 71 0.0 1
1 {} {0.68292506636 0.174917232905 0.65472382558} H14 72 0.0 1
7 {} {0.466891945859 0.685378905778 0.633377744884} N 73 0.0 1
1 {} {0.45425292746 0.733814876546 0.642149851725} H16 74 0.0 1
9 {} {0.803161098921 0.674291789493 0.721355076849} F4 75 0.0 1
9 {} {0.361217050559 0.680859273523 0.389944791872} F5 76 0.0 1
9 {} {0.556432659809 0.680793175284 0.875559102674} F3 77 0.0 1
9 {} {0.144895174489 0.668513717486 0.549966606426} F1 78 0.0 1
9 {} {0.426518538701 0.792800719975 0.665838455484} F2 79 0.0 1
9 {} {0.567146607295 0.761977699226 0.540033222148} 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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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end