iterations/neb0_image09_iter52.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_image09
@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 {} {0.225899323592 0.524864805858 0.344424916481} C1 1 1
14 {} {0.278851195576 0.487483424216 0.302301869013} Si1 2 1
14 {} {0.179883607695 0.533408809655 0.263969095316} Si2 3 1
8 {} {0.292896249005 0.518940079831 0.20417991271} O1 4 1
8 {} {0.31488276971 0.512665117774 0.378886873954} O2 5 1
6 {} {0.278936557279 0.394148908701 0.296879008826} C2 6 1
6 {} {0.148809794241 0.453476298358 0.246235441852} C3 7 1
8 {} {0.204729037001 0.560511191843 0.170727507981} O3 8 1
8 {} {0.144576494268 0.593839136407 0.292127760144} O4 9 1
14 {} {0.367630661969 0.533621496789 0.378859321172} Si3 10 1
7 {} {0.39834099794 0.465005433342 0.409947778132} N1 11 1
14 {} {0.443868111321 0.460953877271 0.340500039833} Si4 12 1
14 {} {0.384161359978 0.418215045369 0.502748815765} Si5 13 1
7 {} {0.356810147266 0.456038118497 0.591276498541} N2 14 1
7 {} {0.440031307057 0.555633262556 0.307005037026} N3 15 1
1 {} {0.215348145761 0.496141778802 0.403454766698} H1 16 1
1 {} {0.235154574759 0.575268429723 0.368582292084} H2 17 1
1 {} {0.267912107107 0.541051368557 0.173925077385} H3 18 1
1 {} {0.273698971804 0.371232611163 0.362636554556} H4 19 1
1 {} {0.310713380861 0.375293678181 0.270204033163} H5 20 1
1 {} {0.252260597707 0.377381947857 0.251993948132} H6 21 1
1 {} {0.122278747001 0.45981944456 0.196355708134} H7 22 1
1 {} {0.133224011094 0.436210831253 0.308618798421} H8 23 1
1 {} {0.170991225795 0.413280084296 0.222943850978} H9 24 1
1 {} {0.185855336896 0.582616967676 0.126959558559} H10 25 1
1 {} {0.116326644752 0.580629162819 0.318454299636} H11 26 1
1 {} {0.381452165812 0.555050305383 0.282512947669} H12 27 1
1 {} {0.372331700175 0.594411840801 0.439935707236} H13 28 1
1 {} {0.483116586323 0.444943085269 0.40878909726} H14 29 1
1 {} {0.453573266268 0.42038601433 0.260575667496} H15 30 1
1 {} {0.352324626241 0.363516708279 0.47046370993} H16 31 1
1 {} {0.425285779428 0.385411647158 0.54254550512} H17 32 1
1 {} {0.325683423598 0.474692787181 0.580808457943} H18 33 1
1 {} {0.372633051723 0.488054329518 0.633765487322} H19 34 1
1 {} {0.476432499546 0.568926249636 0.30838854725} H20 35 1
1 {} {0.409500046029 0.597798718928 0.361673253397} H21 36 1
6 {} {0.652955484104 0.64413792794 0.468593180503} C4 37 1
14 {} {0.611111125551 0.581503471636 0.436004339587} Si6 38 1
14 {} {0.636206475612 0.729591763678 0.42114132279} Si7 39 1
8 {} {0.586300543379 0.590815605232 0.340282658562} O5 40 1
8 {} {0.624897029411 0.503321329956 0.443851522685} O6 41 1
6 {} {0.564490179046 0.582927284072 0.525232100361} C5 42 1
6 {} {0.584471726691 0.776392621888 0.466740953314} C6 43 1
8 {} {0.62801298335 0.718361627726 0.311749619566} O7 44 1
8 {} {0.680956498254 0.780785827105 0.432347358839} O8 45 1
14 {} {0.626258711042 0.424547780136 0.416736836721} Si8 46 1
7 {} {0.57922524759 0.373300049578 0.43456944772} N4 47 1
14 {} {0.559629234109 0.323286050115 0.3464779316} Si9 48 1
14 {} {0.555567484035 0.367886877732 0.543378609415} Si10 49 1
7 {} {0.59193154656 0.386652691064 0.627882696717} N5 50 1
7 {} {0.593924657686 0.2603513003 0.307348129522} N6 51 1
1 {} {0.640373690086 0.646060609483 0.537592742954} H22 52 1
1 {} {0.689955652672 0.639570098727 0.465243754309} H23 53 1
1 {} {0.597344481621 0.624060092686 0.295507764156} H24 54 1
1 {} {0.570473234648 0.601580275714 0.594985797333} H25 55 1
1 {} {0.563665656302 0.52437623013 0.515006697227} H26 56 1
1 {} {0.53603875245 0.609454471574 0.488182261224} H27 57 1
1 {} {0.583001597259 0.827490219711 0.437184090015} H28 58 1
1 {} {0.585776573561 0.783385086615 0.539859182402} H29 59 1
1 {} {0.551735362046 0.753306845214 0.451361805363} H30 60 1
1 {} {0.634081144515 0.754823905266 0.27016192579} H31 61 1
1 {} {0.67990613593 0.809856132369 0.485034714483} H32 62 1
1 {} {0.635755476194 0.417472067352 0.317692034199} H33 63 1
1 {} {0.665106071525 0.400464736907 0.471158800268} H34 64 1
1 {} {0.517446484282 0.290537379677 0.378752257733} H35 65 1
1 {} {0.550935430449 0.366335117289 0.266796537581} H36 66 1
1 {} {0.519489389141 0.41846000501 0.558258643366} H37 67 1
1 {} {0.537191286445 0.298655381345 0.552641146627} H38 68 1
1 {} {0.596084029717 0.434904272949 0.643951891859} H39 69 1
1 {} {0.619038434647 0.358619899568 0.643749559018} H40 70 1
1 {} {0.618552172466 0.271342005997 0.263144836956} H41 71 1
1 {} {0.603383390702 0.221763069778 0.347547748619} 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}}}
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@data
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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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Type string atom
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@data
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