./neb0_image07_initial.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#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 {} {0.360311957014 0.53100308988 0.42322847571} C1 1 1
14 {} {0.341275471869 0.498000538446 0.534284482609} Si1 2 1
14 {} {0.415553635875 0.573120061232 0.419043380768} Si2 3 1
8 {} {0.34451466913 0.558272732939 0.609550272843} O1 4 1
8 {} {0.28835444097 0.47601190976 0.526349204809} O2 5 1
6 {} {0.372909383493 0.422035132906 0.569678839975} C2 6 1
6 {} {0.464624527108 0.515520022048 0.412767661683} C3 7 1
8 {} {0.417151169018 0.617542016859 0.514139456823} O3 8 1
8 {} {0.415874140522 0.624008515791 0.331256721241} O4 9 1
14 {} {0.236025216428 0.481626443592 0.556957290392} Si3 10 1
7 {} {0.216374657018 0.402905236556 0.588390397514} N1 11 1
14 {} {0.18033836257 0.398549774149 0.680235015312} Si4 12 1
14 {} {0.231979764551 0.332893500946 0.524455506661} Si5 13 1
7 {} {0.233197987046 0.345259665774 0.410838279809} N2 14 1
7 {} {0.132831935852 0.446885050304 0.67305351292} N3 15 1
1 {} {0.359863765378 0.490570459202 0.373194897958} H1 16 1
1 {} {0.335379648381 0.568175691142 0.401229676297} H2 17 1
1 {} {0.368301815381 0.590405374313 0.596493871468} H3 18 1
1 {} {0.369588778457 0.38103711482 0.521180736193} H4 19 1
1 {} {0.360234883992 0.403978318546 0.634182727799} H5 20 1
1 {} {0.408621584384 0.433012430549 0.577972254747} H6 21 1
1 {} {0.496404864397 0.543168813891 0.411992902272} H7 22 1
1 {} {0.463198453833 0.484929976987 0.351796046879} H8 23 1
1 {} {0.465589013685 0.481358464311 0.470198592287} H9 24 1
1 {} {0.442408989214 0.646846568383 0.524426365908} H10 25 1
1 {} {0.444216274016 0.632818091656 0.302485714804} H11 26 1
1 {} {0.230236011935 0.527270179648 0.634972272057} H12 27 1
1 {} {0.210499686068 0.508168855241 0.479261048722} H13 28 1
1 {} {0.167446644967 0.32685448749 0.688367853946} H14 29 1
1 {} {0.203374050717 0.422888741212 0.762135663818} H15 30 1
1 {} {0.277905121572 0.3112048232 0.549364432469} H16 31 1
1 {} {0.198845291159 0.279475663234 0.544729217121} H17 32 1
1 {} {0.259631135208 0.369261357795 0.382898879802} H18 33 1
1 {} {0.204722774655 0.355925268399 0.376831543343} H19 34 1
1 {} {0.132633823081 0.49447106137 0.69683547525} H20 35 1
1 {} {0.110158310873 0.440950217014 0.623289947525} H21 36 1
6 {} {0.581649432059 0.351655222584 0.30863665591} C4 37 1
14 {} {0.576873145953 0.38522474851 0.425617909583} Si6 38 1
14 {} {0.565698517682 0.262568829222 0.290727301787} Si7 39 1
8 {} {0.605499235641 0.336151644788 0.493644155239} O5 40 1
8 {} {0.599520991477 0.460260526517 0.430643535987} O6 41 1
6 {} {0.517616928465 0.393924118644 0.462251415085} C5 42 1
6 {} {0.504796255825 0.251964625032 0.267087844477} C6 43 1
8 {} {0.580980309984 0.223937782601 0.384999551838} O7 44 1
8 {} {0.595416481233 0.225572858766 0.210838926854} O8 45 1
14 {} {0.643250210756 0.505109275858 0.459294084752} Si8 46 1
7 {} {0.62775700088 0.586190260291 0.486373783097} N4 47 1
14 {} {0.634002704936 0.613736146743 0.596670254136} Si9 48 1
14 {} {0.603870715327 0.639844326863 0.406884562016} Si10 49 1
7 {} {0.614859840645 0.620802446592 0.297310449121} N5 50 1
7 {} {0.687027984545 0.633551994447 0.632829952103} N6 51 1
1 {} {0.562234025039 0.383423758046 0.262694298395} H22 52 1
1 {} {0.61697686026 0.35680141086 0.289047090581} H23 53 1
1 {} {0.603948177509 0.289011549511 0.476160997222} H24 54 1
1 {} {0.498501729517 0.426900163147 0.417695122592} H25 55 1
1 {} {0.51640262405 0.415404286395 0.529768916408} H26 56 1
1 {} {0.500830264394 0.345015424801 0.464634204377} H27 57 1
1 {} {0.495459497947 0.198861746786 0.262431065987} H28 58 1
1 {} {0.495565968657 0.276147708892 0.203711398587} H29 59 1
1 {} {0.484373841002 0.274894001937 0.319814748154} H30 60 1
1 {} {0.583636692783 0.175591230241 0.382752710943} H31 61 1
1 {} {0.582207348671 0.221561489998 0.152118844638} H32 62 1
1 {} {0.665256606348 0.476294418272 0.539939181949} H33 63 1
1 {} {0.67498342791 0.504680092871 0.382650500536} H34 64 1
1 {} {0.606731970381 0.675997148303 0.603477834551} H35 65 1
1 {} {0.617877292675 0.560824720975 0.658705368826} H36 66 1
1 {} {0.554134711574 0.638929669467 0.415068264382} H37 67 1
1 {} {0.620799547757 0.708620064802 0.425592295215} H38 68 1
1 {} {0.598605784688 0.582054551798 0.267793334995} H39 69 1
1 {} {0.64654221391 0.624110756621 0.273498826927} H40 70 1
1 {} {0.708393476771 0.596396425052 0.650886136824} H41 71 1
1 {} {0.703971910684 0.672705253683 0.605766165879} H42 72 1
@end
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
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Atom2 reference Atom
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