iterations/neb0_image04_iter22.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_image04
@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 {} {0.210299818455 0.527761790562 0.31823605536} C1 1 1
14 {} {0.264215052619 0.490754152782 0.276432073683} Si1 2 1
14 {} {0.163608000407 0.53623705642 0.237265370672} Si2 3 1
8 {} {0.276785379519 0.523767874133 0.178562907955} O1 4 1
8 {} {0.304172373038 0.511074053059 0.347362758165} O2 5 1
6 {} {0.262251829871 0.397573960973 0.269439677441} C2 6 1
6 {} {0.132056442837 0.456537773714 0.219538511704} C3 7 1
8 {} {0.188094383514 0.562085771385 0.142962625787} O3 8 1
8 {} {0.128259198991 0.597346391626 0.264259557295} O4 9 1
14 {} {0.355652893103 0.539990800374 0.352518345754} Si3 10 1
7 {} {0.390339974396 0.477046335616 0.394199146028} N1 11 1
14 {} {0.444676713803 0.475367578536 0.352987852789} Si4 12 1
14 {} {0.3700304723 0.422847271135 0.476964622104} Si5 13 1
7 {} {0.340898742718 0.460658012505 0.562348174458} N2 14 1
7 {} {0.466283467273 0.555321443576 0.358553198837} N3 15 1
1 {} {0.198680780061 0.499148839755 0.37671195337} H1 16 1
1 {} {0.218146384699 0.578599119333 0.342404000056} H2 17 1
1 {} {0.251281511201 0.543986820671 0.147859584014} H3 18 1
1 {} {0.257090237991 0.374574454762 0.335268236141} H4 19 1
1 {} {0.29396976744 0.378542495774 0.242676576544} H5 20 1
1 {} {0.235477677328 0.380495180118 0.224727869852} H6 21 1
1 {} {0.105545079077 0.46274398924 0.169477255659} H7 22 1
1 {} {0.116515302402 0.438804253834 0.281717653305} H8 23 1
1 {} {0.154451249619 0.416724803913 0.195916091717} H9 24 1
1 {} {0.16958954591 0.58519393685 0.0997744610882} H10 25 1
1 {} {0.0998670771945 0.584982052946 0.290292881441} H11 26 1
1 {} {0.372074169601 0.559966725082 0.262661446217} H12 27 1
1 {} {0.354549177394 0.598849881122 0.413604917165} H13 28 1
1 {} {0.468875134305 0.423229954051 0.405771341738} H14 29 1
1 {} {0.446932984554 0.457968899247 0.256263949619} H15 30 1
1 {} {0.33857330592 0.373702150066 0.436645621012} H16 31 1
1 {} {0.40952664435 0.388605348901 0.516180791727} H17 32 1
1 {} {0.309283233718 0.477139131748 0.551373147971} H18 33 1
1 {} {0.356903435097 0.49106689989 0.606334173793} H19 34 1
1 {} {0.489644934194 0.570004000114 0.313345824181} H20 35 1
1 {} {0.472053781007 0.577425622866 0.418557807293} H21 36 1
6 {} {0.649996300007 0.638131138062 0.494404437498} C4 37 1
14 {} {0.61058071615 0.574294061595 0.446658529363} Si6 38 1
14 {} {0.647542518016 0.724735115055 0.449522610665} Si7 39 1
8 {} {0.607974622057 0.582572958233 0.337002125673} O5 40 1
8 {} {0.630201626073 0.499508957286 0.47081838291} O6 41 1
6 {} {0.553676717106 0.580482974342 0.49628354354} C5 42 1
6 {} {0.599963529739 0.775191582244 0.494258231418} C6 43 1
8 {} {0.643319837133 0.713930357486 0.339070552205} O7 44 1
8 {} {0.695155582746 0.766128156846 0.46520646589} O8 45 1
14 {} {0.640748389746 0.421604558267 0.442939615685} Si8 46 1
7 {} {0.595383467045 0.369450445121 0.4610237895} N4 47 1
14 {} {0.575844741729 0.320230580723 0.372473756486} Si9 48 1
14 {} {0.57071268125 0.366096540927 0.56753059168} Si10 49 1
7 {} {0.605929186593 0.384864753386 0.654466807689} N5 50 1
7 {} {0.610859136113 0.257518076134 0.335167188076} N6 51 1
1 {} {0.645794036406 0.639598216159 0.567470388136} H22 52 1
1 {} {0.684048823163 0.619356790876 0.481958461218} H23 53 1
1 {} {0.620411471363 0.62481862923 0.315049368668} H24 54 1
1 {} {0.553653518452 0.570586058275 0.568413939319} H25 55 1
1 {} {0.531969862805 0.543157801152 0.464417210484} H26 56 1
1 {} {0.539026033563 0.630271607925 0.484933649001} H27 57 1
1 {} {0.599210630611 0.825618913778 0.464869253918} H28 58 1
1 {} {0.602020484937 0.780707884474 0.56720180468} H29 59 1
1 {} {0.567891898974 0.751042884386 0.479091785237} H30 60 1
1 {} {0.651279506334 0.751346205633 0.301106673015} H31 61 1
1 {} {0.695514153664 0.801145528558 0.509865847012} H32 62 1
1 {} {0.652269713862 0.416579838334 0.346194548357} H33 63 1
1 {} {0.679932606001 0.401242351386 0.497734840845} H34 64 1
1 {} {0.534064022801 0.28821976466 0.405336774931} H35 65 1
1 {} {0.567661671425 0.363065687555 0.292901663225} H36 66 1
1 {} {0.533509726342 0.415474674111 0.573785768064} H37 67 1
1 {} {0.553542928063 0.296654281735 0.57919787284} H38 68 1
1 {} {0.612512230937 0.433469818772 0.669374110075} H39 69 1
1 {} {0.632962659075 0.355788156051 0.667593254252} H40 70 1
1 {} {0.635469678711 0.268576180645 0.290903192952} H41 71 1
1 {} {0.620386981076 0.219716584855 0.376384635611} 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}}}
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@data
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Atom2 reference AsymmetricAtom
Key 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 {{}}
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Table string {{}}
Type string atom
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@data
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