iterations/neb0_image09_iter71.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 {} {0.849709087825 0.307902802318 0.062676442721} Si1 1 0.0 1
14 {} {0.850134186443 0.38525723356 0.444539236314} Si2 2 0.0 1
14 {} {0.0996534545754 0.307615961152 0.19280042439} Si3 3 0.0 1
14 {} {0.0999717659279 0.383585147901 0.318280917896} Si4 4 0.0 1
14 {} {0.861436244432 0.542371164028 0.439343293772} Si5 5 0.0 1
14 {} {0.10525820361 0.537984312138 0.304736530986} Si6 6 0.0 1
14 {} {0.849451637946 0.458874476519 0.0656764839928} Si7 7 0.0 1
14 {} {0.845877705687 0.229871705933 0.442291175135} Si8 8 0.0 1
14 {} {0.100117328328 0.458641628785 0.1929256448} Si9 9 0.0 1
14 {} {0.0957140567374 0.229128606023 0.31373363478} Si10 10 0.0 1
8 {} {0.341374500109 0.592324049791 0.524038459443} O1 11 0.0 1
14 {} {0.353680977483 0.659522085828 0.517578982612} Si11 12 0.0 1
8 {} {0.112678515568 0.589639483034 0.208358294747} O2 13 0.0 1
1 {} {0.0120389231524 0.59418361756 0.148943423779} H1 14 0.0 1
8 {} {0.334856714949 0.178382460158 0.540540789058} O3 15 0.0 1
1 {} {0.933810292245 0.175207670493 0.601052443973} H2 16 0.0 1
8 {} {0.0846449776578 0.177414390297 0.215960805489} O4 17 0.0 1
1 {} {0.183634809563 0.173831892486 0.155828262833} H3 18 0.0 1
14 {} {0.850100303101 0.308123492979 0.565187235066} Si12 19 0.0 1
14 {} {0.850199537461 0.384446595124 0.938286707781} Si13 20 0.0 1
14 {} {0.100092301515 0.309548024331 0.69441019603} Si14 21 0.0 1
14 {} {0.100805780488 0.388260484824 0.812243686129} Si15 22 0.0 1
14 {} {0.852007785853 0.537815351462 0.951173319315} Si16 23 0.0 1
14 {} {0.103518092348 0.543643862681 0.820881164286} Si17 24 0.0 1
14 {} {0.851235168294 0.464292834294 0.560785497889} Si18 25 0.0 1
14 {} {0.84606540518 0.229204803576 0.942594042063} Si19 26 0.0 1
14 {} {0.101310539695 0.466945620507 0.690743204365} Si20 27 0.0 1
14 {} {0.0963163638343 0.230449087827 0.814888572258} Si21 28 0.0 1
8 {} {0.363927098181 0.589212461399 0.0472079924535} O5 29 0.0 1
1 {} {0.263257747891 0.594244719236 0.106799197214} H4 30 0.0 1
8 {} {0.111358118309 0.604432739448 0.778802864693} O6 31 0.0 1
1 {} {0.114179429766 0.625495087913 0.700272005499} H5 32 0.0 1
8 {} {0.334850323806 0.177679155679 0.0411026978125} O7 33 0.0 1
1 {} {0.933897288116 0.173989080083 0.100952155701} H6 34 0.0 1
8 {} {0.0849662234518 0.179878907268 0.713964803496} O8 35 0.0 1
1 {} {0.184532441619 0.176004724387 0.654240144767} H7 36 0.0 1
14 {} {0.349534617954 0.307836209721 0.062736742925} Si22 37 0.0 1
14 {} {0.350105974648 0.385389375056 0.444195120382} Si23 38 0.0 1
14 {} {0.599552053743 0.308069893517 0.192708553568} Si24 39 0.0 1
14 {} {0.60031426389 0.384042021582 0.318469497532} Si25 40 0.0 1
14 {} {0.354173582491 0.54137825954 0.435457052303} Si26 41 0.0 1
14 {} {0.609263419395 0.541181275009 0.310190666053} Si27 42 0.0 1
14 {} {0.353417704478 0.458619177897 0.0684724301916} Si28 43 0.0 1
14 {} {0.345603345645 0.229861673378 0.442095223911} Si29 44 0.0 1
14 {} {0.603392182249 0.460495745079 0.19752094523} Si30 45 0.0 1
14 {} {0.595798036577 0.229546127321 0.313870481844} Si31 46 0.0 1
8 {} {0.875296700393 0.590608166884 0.538891414321} O9 47 0.0 1
1 {} {0.947051046051 0.622726244958 0.5288772953} H8 48 0.0 1
8 {} {0.617439270919 0.591114423651 0.209410232155} O10 49 0.0 1
1 {} {0.514744451145 0.595656949679 0.151960604005} H9 50 0.0 1
8 {} {0.834684277785 0.178409375006 0.540785379881} O11 51 0.0 1
1 {} {0.434055769224 0.174815419928 0.600568006758} H10 52 0.0 1
8 {} {0.585016032212 0.177891371007 0.215875030262} O12 53 0.0 1
1 {} {0.683993098385 0.174298102606 0.155717103356} H11 54 0.0 1
14 {} {0.349225206922 0.308185216226 0.564520382059} Si32 55 0.0 1
14 {} {0.350610790564 0.384588100388 0.939410097066} Si33 56 0.0 1
14 {} {0.599283524821 0.308725675064 0.693536943754} Si34 57 0.0 1
14 {} {0.599998974512 0.386863754996 0.812232313157} Si35 58 0.0 1
14 {} {0.353452718775 0.536957416575 0.953845650365} Si36 59 0.0 1
14 {} {0.60002819707 0.541710473182 0.819341160155} Si37 60 0.0 1
14 {} {0.351375868957 0.464296146135 0.560718198992} Si38 61 0.0 1
14 {} {0.346244552811 0.229166705364 0.94275420275} Si39 62 0.0 1
14 {} {0.600995264126 0.465133677798 0.691084000144} Si40 63 0.0 1
14 {} {0.595994426992 0.229935768969 0.814606298457} Si41 64 0.0 1
8 {} {0.861161013054 0.590099262836 0.044665995044} O13 65 0.0 1
1 {} {0.761713026938 0.594745705998 0.10592750642} H12 66 0.0 1
8 {} {0.592185817863 0.597245628467 0.744982936412} O14 67 0.0 1
14 {} {0.587060955015 0.663052739732 0.745938891159} Si42 68 0.0 1
8 {} {0.834894008213 0.177676046562 0.0408588385652} O15 69 0.0 1
1 {} {0.433885809022 0.174136557376 0.101221971322} H13 70 0.0 1
8 {} {0.584902613108 0.179094847255 0.714411366194} O16 71 0.0 1
1 {} {0.684222430447 0.175486529198 0.654394440437} H14 72 0.0 1
7 {} {0.439589594716 0.688668683565 0.648116840353} N 73 0.0 1
1 {} {0.433079097661 0.75402063643 0.655967657027} H16 74 0.0 1
9 {} {0.781888210758 0.681645659718 0.717978290768} F4 75 0.0 1
9 {} {0.265326773264 0.683802005839 0.394305782302} F5 76 0.0 1
9 {} {0.547732835687 0.678617576225 0.886220571292} F3 77 0.0 1
9 {} {0.139848776186 0.660714112123 0.584465635468} F1 78 0.0 1
9 {} {0.437043188721 0.793030237991 0.659426877223} F2 79 0.0 1
9 {} {0.554199830572 0.659489596733 0.451676033201} F6 80 0.0 1
@end
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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}}}
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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
@end
@data
@end