./iterations/neb0_image06_iter9.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_image06
@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 {} {0.215535541365 0.526809565758 0.326746977961} C1 1 1
14 {} {0.26947604165 0.489820012923 0.285005771641} Si1 2 1
14 {} {0.168847651943 0.535235383157 0.245719114436} Si2 3 1
8 {} {0.282056582424 0.522838881055 0.187155090538} O1 4 1
8 {} {0.309520117245 0.510185148513 0.355862991626} O2 5 1
6 {} {0.267530384859 0.396653254563 0.277950582039} C2 6 1
6 {} {0.13729512259 0.455550419022 0.228024061239} C3 7 1
8 {} {0.193376627124 0.561192272597 0.15156676521} O3 8 1
8 {} {0.133521226576 0.596284859322 0.272746597093} O4 9 1
14 {} {0.36099638828 0.539007415657 0.361066622383} Si3 10 1
7 {} {0.395617654049 0.476074308758 0.402758753622} N1 11 1
14 {} {0.449219308187 0.473917618925 0.360607638075} Si4 12 1
14 {} {0.375235137399 0.422020683428 0.485749030795} Si5 13 1
7 {} {0.346146580808 0.459684833514 0.570893960779} N2 14 1
7 {} {0.46977760259 0.554473470971 0.364547266686} N3 15 1
1 {} {0.203947887719 0.498183704654 0.385210647997} H1 16 1
1 {} {0.223407600663 0.577620172216 0.350923493667} H2 17 1
1 {} {0.256553138733 0.543024511742 0.156382244263} H3 18 1
1 {} {0.262368712377 0.373631576281 0.343753640556} H4 19 1
1 {} {0.299239357781 0.3775702164 0.251211295106} H5 20 1
1 {} {0.240749820332 0.379528934578 0.233286557638} H6 21 1
1 {} {0.110786192272 0.461776892838 0.177968365732} H7 22 1
1 {} {0.121772389013 0.437826158539 0.290240708619} H8 23 1
1 {} {0.159721395073 0.415762970245 0.204423332322} H9 24 1
1 {} {0.174853100566 0.584211151884 0.108316040993} H10 25 1
1 {} {0.105112707924 0.584034854074 0.298817837949} H11 26 1
1 {} {0.377307499092 0.558993187311 0.271252027697} H12 27 1
1 {} {0.359818954329 0.597805905876 0.422032967392} H13 28 1
1 {} {0.474158405802 0.422537235225 0.414206035301} H14 29 1
1 {} {0.452281716461 0.456990894007 0.264839602737} H15 30 1
1 {} {0.343850829039 0.372765882163 0.445177341574} H16 31 1
1 {} {0.41478049176 0.387652205699 0.524658036616} H17 32 1
1 {} {0.314592148445 0.47617839613 0.559903598333} H18 33 1
1 {} {0.362145536512 0.490069626845 0.61477563374} H19 34 1
1 {} {0.494586894499 0.569040100974 0.32234558941} H20 35 1
1 {} {0.475721318285 0.576589706423 0.424363359329} H21 36 1
6 {} {0.644745759197 0.639048608094 0.485807929378} C4 37 1
14 {} {0.605610159235 0.575337780959 0.438573496375} Si6 38 1
14 {} {0.642324865819 0.725649021762 0.441040255351} Si7 39 1
8 {} {0.602611394205 0.583501489996 0.328434996684} O5 40 1
8 {} {0.624906600403 0.500498687129 0.46224771745} O6 41 1
6 {} {0.549658443643 0.581940107419 0.489534359826} C5 42 1
6 {} {0.594713838666 0.776156381471 0.48575308661} C6 43 1
8 {} {0.638065548067 0.714846093324 0.330485350922} O7 44 1
8 {} {0.689820944276 0.767057182348 0.456757073977} O8 45 1
14 {} {0.63541174941 0.42250259358 0.434371313147} Si8 46 1
7 {} {0.59019850949 0.370441997277 0.452745077133} N4 47 1
14 {} {0.570726796528 0.32088650068 0.364007539792} Si9 48 1
14 {} {0.565214916183 0.367112908929 0.558414589989} Si10 49 1
7 {} {0.600636817353 0.385784956385 0.645582900676} N5 50 1
7 {} {0.605602957041 0.258398454572 0.326567744648} N6 51 1
1 {} {0.640508540365 0.640553562824 0.558887354109} H22 52 1
1 {} {0.678767093861 0.620332034403 0.473444037215} H23 53 1
1 {} {0.615174499543 0.625827358094 0.306536860942} H24 54 1
1 {} {0.548649039172 0.571651022121 0.560877852627} H25 55 1
1 {} {0.528994874216 0.543857260691 0.457893877679} H26 56 1
1 {} {0.534041494281 0.630996387648 0.476641836742} H27 57 1
1 {} {0.593934087282 0.826574638201 0.456352228183} H28 58 1
1 {} {0.596753799025 0.781658565569 0.5587215707} H29 59 1
1 {} {0.562626142702 0.752007610334 0.47058605166} H30 60 1
1 {} {0.646017996318 0.752317083125 0.292585698086} H31 61 1
1 {} {0.690248815917 0.802080797864 0.501310049995} H32 62 1
1 {} {0.647006442987 0.417556168637 0.337586401922} H33 63 1
1 {} {0.67465893757 0.402276479243 0.489208035915} H34 64 1
1 {} {0.528842647311 0.289248012982 0.396881583218} H35 65 1
1 {} {0.562410765962 0.364066102501 0.284488700847} H36 66 1
1 {} {0.52827352141 0.41650553929 0.565576010869} H37 67 1
1 {} {0.548265491587 0.297571647125 0.570867024012} H38 68 1
1 {} {0.607258530202 0.434554778274 0.661045118055} H39 69 1
1 {} {0.627831398514 0.356629601047 0.659233620113} H40 70 1
1 {} {0.630163739767 0.2695623768 0.282473366297} H41 71 1
1 {} {0.615092648617 0.220770760646 0.367797814961} 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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Criteria string {{}}
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Type string atom
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@data
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