iterations/neb0_image09_iter26.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 {} {0.849538855646 0.308028309167 0.0624402273747} Si1 1 0.0 1
14 {} {0.850199816563 0.385354654435 0.444326110352} Si2 2 0.0 1
14 {} {0.0995045192291 0.307690057505 0.192460851669} Si3 3 0.0 1
14 {} {0.0996063168316 0.383654920599 0.317606307076} Si4 4 0.0 1
14 {} {0.86023329765 0.543007429814 0.439702184825} Si5 5 0.0 1
14 {} {0.103058093658 0.537747162536 0.30468585718} Si6 6 0.0 1
14 {} {0.847053758997 0.459169629628 0.0666727391928} Si7 7 0.0 1
14 {} {0.84592907045 0.23006098194 0.442248302167} Si8 8 0.0 1
14 {} {0.0992913277022 0.458716827758 0.192211238582} Si9 9 0.0 1
14 {} {0.0956612223616 0.229258929963 0.313602049153} Si10 10 0.0 1
8 {} {0.334695109901 0.592862301858 0.522931879141} O1 11 0.0 1
14 {} {0.352184788216 0.659002714041 0.517327086389} Si11 12 0.0 1
8 {} {0.113163662819 0.58948093129 0.208434345399} O2 13 0.0 1
1 {} {0.0131722647121 0.594386463044 0.149053472045} H1 14 0.0 1
8 {} {0.334847943673 0.178085209162 0.540276335366} O3 15 0.0 1
1 {} {0.93372212632 0.175354175388 0.600959956138} H2 16 0.0 1
8 {} {0.0845545084234 0.177508130814 0.215904962662} O4 17 0.0 1
1 {} {0.183553788846 0.173965014529 0.155808756037} H3 18 0.0 1
14 {} {0.850193782865 0.308301206721 0.565080493135} Si12 19 0.0 1
14 {} {0.849346483775 0.384782519849 0.939012173324} Si13 20 0.0 1
14 {} {0.0998232472585 0.309671960651 0.69476362611} Si14 21 0.0 1
14 {} {0.10058705766 0.388284068169 0.813197357183} Si15 22 0.0 1
14 {} {0.85236265436 0.537547305313 0.950967097543} Si16 23 0.0 1
14 {} {0.103924738892 0.543023303921 0.820816019751} Si17 24 0.0 1
14 {} {0.851220068147 0.46450994436 0.559888312479} Si18 25 0.0 1
14 {} {0.845958844612 0.229337258857 0.942556953539} Si19 26 0.0 1
14 {} {0.101298571388 0.466482940346 0.69007878565} Si20 27 0.0 1
14 {} {0.0961470055801 0.230551785047 0.814888064783} Si21 28 0.0 1
8 {} {0.363658438443 0.589536919855 0.0466965815059} O5 29 0.0 1
1 {} {0.263493001396 0.594161858688 0.10694022166} H4 30 0.0 1
8 {} {0.109204973047 0.604557305163 0.780728652767} O6 31 0.0 1
1 {} {0.107781061273 0.626154769105 0.705328589967} H5 32 0.0 1
8 {} {0.334861114259 0.177835249337 0.041065391175} O7 33 0.0 1
1 {} {0.933858730219 0.17416236568 0.100987231421} H6 34 0.0 1
8 {} {0.0849935070191 0.180026452566 0.713797526403} O8 35 0.0 1
1 {} {0.18455020603 0.176139184698 0.654115346907} H7 36 0.0 1
14 {} {0.349629598901 0.308038252302 0.0625593714778} Si22 37 0.0 1
14 {} {0.350218978491 0.384780383346 0.443319951768} Si23 38 0.0 1
14 {} {0.599653458721 0.308285652647 0.192437998936} Si24 39 0.0 1
14 {} {0.600771626787 0.384216570977 0.318046845872} Si25 40 0.0 1
14 {} {0.350817948004 0.541302716356 0.436098629616} Si26 41 0.0 1
14 {} {0.607010435896 0.542219126536 0.312362244756} Si27 42 0.0 1
14 {} {0.354274518942 0.458999105953 0.0691038725073} Si28 43 0.0 1
14 {} {0.345491815006 0.229683405146 0.442132999286} Si29 44 0.0 1
14 {} {0.602477869069 0.461424435342 0.199938534284} Si30 45 0.0 1
14 {} {0.595784851446 0.229820680025 0.313860455269} Si31 46 0.0 1
8 {} {0.873809800196 0.591046680428 0.540189978159} O9 47 0.0 1
1 {} {0.952440080456 0.621772343328 0.533965587022} H8 48 0.0 1
8 {} {0.616668959219 0.591486473765 0.209770640551} O10 49 0.0 1
1 {} {0.515323622406 0.595634769223 0.151036067632} H9 50 0.0 1
8 {} {0.834598819606 0.17859440957 0.540735612944} O11 51 0.0 1
1 {} {0.433826008326 0.174741372874 0.600540652234} H10 52 0.0 1
8 {} {0.585044755862 0.178156243581 0.215886001536} O12 53 0.0 1
1 {} {0.683998944783 0.174514078691 0.155768471385} H11 54 0.0 1
14 {} {0.349088052557 0.307890095992 0.56480064107} Si32 55 0.0 1
14 {} {0.351366702764 0.384943371862 0.939760560226} Si33 56 0.0 1
14 {} {0.59949774114 0.308779310073 0.693544006427} Si34 57 0.0 1
14 {} {0.600268317573 0.386936876616 0.812037650465} Si35 58 0.0 1
14 {} {0.35429488895 0.537144700498 0.953571914891} Si36 59 0.0 1
14 {} {0.601126562936 0.541407072258 0.819045412436} Si37 60 0.0 1
14 {} {0.351738903959 0.463583708088 0.560439281328} Si38 61 0.0 1
14 {} {0.346193019299 0.229338752187 0.942692477513} Si39 62 0.0 1
14 {} {0.601641721997 0.465046145922 0.690749789831} Si40 63 0.0 1
14 {} {0.595997199249 0.230049281591 0.814587268803} Si41 64 0.0 1
8 {} {0.861537870917 0.590178328906 0.043663812335} O13 65 0.0 1
1 {} {0.763320234652 0.594441459993 0.105540514779} H12 66 0.0 1
8 {} {0.596205964795 0.596918993177 0.743163230082} O14 67 0.0 1
14 {} {0.591626928772 0.662833296501 0.743277595905} Si42 68 0.0 1
8 {} {0.834874183307 0.177830846272 0.040899533115} O15 69 0.0 1
1 {} {0.433851467704 0.174331467451 0.101191105548} H13 70 0.0 1
8 {} {0.584741748518 0.179257032433 0.714246838295} O16 71 0.0 1
1 {} {0.684075620326 0.175710752145 0.65426101972} H14 72 0.0 1
7 {} {0.444943080734 0.688579115523 0.644703513144} N 73 0.0 1
1 {} {0.441443145966 0.75266642939 0.648659071517} H16 74 0.0 1
9 {} {0.789387105431 0.680509922522 0.720870123164} F4 75 0.0 1
9 {} {0.263177503096 0.681957023803 0.392349582995} F5 76 0.0 1
9 {} {0.542194333663 0.679990068665 0.880939443467} F3 77 0.0 1
9 {} {0.138787674402 0.66303646389 0.587084902996} F1 78 0.0 1
9 {} {0.436101229864 0.790034497489 0.661216807626} F2 79 0.0 1
9 {} {0.553485426735 0.657922344862 0.455640245563} 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
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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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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end