iterations/neb0_image07_iter64.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#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
WyckoffPosition int -1
@end
@data
6 {} {0.221652399231 0.525800068322 0.337050259621} C1 1 1
14 {} {0.274493064074 0.488036538559 0.294998986895} Si1 2 1
14 {} {0.175326943288 0.534648138005 0.257076161024} Si2 3 1
8 {} {0.288117075835 0.517930718266 0.196009091618} O1 4 1
8 {} {0.310018814638 0.513873986048 0.371243929599} O2 5 1
6 {} {0.274542415751 0.394910214866 0.290409591772} C2 6 1
6 {} {0.144452121947 0.454498801008 0.239148954148} C3 7 1
8 {} {0.200016727346 0.562036690306 0.163919021225} O3 8 1
8 {} {0.139792908317 0.594511285906 0.286458245119} O4 9 1
14 {} {0.362246332331 0.535316923962 0.370244147286} Si3 10 1
7 {} {0.394308846387 0.466795787575 0.402129367646} N1 11 1
14 {} {0.443028653511 0.468216752726 0.341155135867} Si4 12 1
14 {} {0.379887363665 0.41764076448 0.495039958777} Si5 13 1
7 {} {0.352836384421 0.457690240518 0.581373082589} N2 14 1
7 {} {0.444213670859 0.553676796204 0.315461594472} N3 15 1
1 {} {0.210982735831 0.49731660664 0.396146145718} H1 16 1
1 {} {0.231047603668 0.576041790159 0.360967054127} H2 17 1
1 {} {0.263757516695 0.54156081842 0.166099444637} H3 18 1
1 {} {0.269225155735 0.371710821856 0.356007257348} H4 19 1
1 {} {0.306289717503 0.37592116638 0.263724659325} H5 20 1
1 {} {0.247945090277 0.377697547282 0.245245324595} H6 21 1
1 {} {0.117932295764 0.460721842902 0.1891765132} H7 22 1
1 {} {0.128913395928 0.437531479399 0.301755799702} H8 23 1
1 {} {0.166654710173 0.414232483426 0.216167940436} H9 24 1
1 {} {0.181037264321 0.583892016818 0.119783269964} H10 25 1
1 {} {0.111608955952 0.580431798221 0.312377706292} H11 26 1
1 {} {0.376157233885 0.556112798266 0.279271107406} H12 27 1
1 {} {0.368274940523 0.593615782114 0.432315515587} H13 28 1
1 {} {0.480640573807 0.448565456435 0.399908541879} H14 29 1
1 {} {0.446863898198 0.422584839685 0.259610697278} H15 30 1
1 {} {0.34854419041 0.365170546727 0.464964986173} H16 31 1
1 {} {0.420638982284 0.387200823922 0.534595613919} H17 32 1
1 {} {0.321326659547 0.474706396241 0.572615973595} H18 33 1
1 {} {0.368543069407 0.488091392811 0.625746151343} H19 34 1
1 {} {0.477252985685 0.571791022178 0.316947063684} H20 35 1
1 {} {0.425321038119 0.587565718266 0.340781988262} H21 36 1
6 {} {0.654269133998 0.644456262493 0.475238811854} C4 37 1
14 {} {0.611609793309 0.578264144898 0.443088783252} Si6 38 1
14 {} {0.640378377389 0.729712986477 0.428537378744} Si7 39 1
8 {} {0.588764807445 0.589563684296 0.342334400087} O5 40 1
8 {} {0.630834202815 0.501728996712 0.451741143093} O6 41 1
6 {} {0.565241981634 0.581226868973 0.524545654205} C5 42 1
6 {} {0.589400102745 0.775445066382 0.473786439604} C6 43 1
8 {} {0.632736899093 0.717694695655 0.31892860954} O7 44 1
8 {} {0.684200413268 0.780438403485 0.439221539002} O8 45 1
14 {} {0.631412130033 0.422625299135 0.423971323309} Si8 46 1
7 {} {0.583847264442 0.373860742437 0.441519810454} N4 47 1
14 {} {0.563731567215 0.322835946072 0.353191609868} Si9 48 1
14 {} {0.559320051977 0.367529405859 0.547673665962} Si10 49 1
7 {} {0.595649939493 0.386162865879 0.635124526017} N5 50 1
7 {} {0.597681463168 0.259778357194 0.313937937231} N6 51 1
1 {} {0.647166003441 0.647023861684 0.547615246174} H22 52 1
1 {} {0.690706528766 0.638657268919 0.47181444699} H23 53 1
1 {} {0.601619854211 0.623823534103 0.303355994063} H24 54 1
1 {} {0.573827186817 0.59772073655 0.590554938865} H25 55 1
1 {} {0.552820988925 0.528232150807 0.527948470273} H26 56 1
1 {} {0.537412522231 0.609572758867 0.496597686418} H27 57 1
1 {} {0.587727687555 0.826044259046 0.44430947706} H28 58 1
1 {} {0.590296813239 0.782712254145 0.546481846036} H29 59 1
1 {} {0.556946234922 0.75219573502 0.458443424332} H30 60 1
1 {} {0.638302816654 0.753856393926 0.277521798024} H31 61 1
1 {} {0.684374869345 0.809070705015 0.490549078887} H32 62 1
1 {} {0.640167882829 0.416540984909 0.32599098444} H33 63 1
1 {} {0.669534294544 0.397921695404 0.477827206106} H34 64 1
1 {} {0.521908117529 0.290261707105 0.38579200235} H35 65 1
1 {} {0.555223003908 0.365759365933 0.272924238762} H36 66 1
1 {} {0.522725994527 0.41660969682 0.560328490718} H37 67 1
1 {} {0.541859425554 0.297946354471 0.559355752081} H38 68 1
1 {} {0.600237695877 0.434682882263 0.651520817107} H39 69 1
1 {} {0.622820989154 0.358179054329 0.649435536299} H40 70 1
1 {} {0.622269159806 0.270531411962 0.26936326444} H41 71 1
1 {} {0.606759904723 0.220589443548 0.35330931206} H42 72 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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end