iterations/neb0_image07_iter66.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 {} {0.221708767529 0.525728590797 0.337279888102} C1 1 1
14 {} {0.274375931869 0.487869999838 0.295182774642} Si1 2 1
14 {} {0.175444002363 0.534608057994 0.257392907554} Si2 3 1
8 {} {0.288210416943 0.517860069408 0.196364899566} O1 4 1
8 {} {0.309600487281 0.513683493582 0.372043764951} O2 5 1
6 {} {0.274688508796 0.394848687207 0.290678647837} C2 6 1
6 {} {0.144580704097 0.454479979626 0.239368274893} C3 7 1
8 {} {0.200094192723 0.562155402484 0.163942355534} O3 8 1
8 {} {0.139770841645 0.594520861284 0.286769833721} O4 9 1
14 {} {0.36199268065 0.535384966349 0.370686091469} Si3 10 1
7 {} {0.393564233219 0.46606084032 0.403064629678} N1 11 1
14 {} {0.443183714271 0.468119314853 0.341176000832} Si4 12 1
14 {} {0.379925865388 0.417244714053 0.495436846799} Si5 13 1
7 {} {0.353005703364 0.457954939475 0.581513397125} N2 14 1
7 {} {0.444824949657 0.552946117325 0.313107392994} N3 15 1
1 {} {0.211078959682 0.497260138879 0.396456178688} H1 16 1
1 {} {0.231191756074 0.576005231565 0.361151548263} H2 17 1
1 {} {0.263960010833 0.541497310592 0.166397640175} H3 18 1
1 {} {0.269392435063 0.37171296411 0.356266605858} H4 19 1
1 {} {0.306451163261 0.375928729683 0.264041679658} H5 20 1
1 {} {0.248141350925 0.377614290745 0.245561196059} H6 21 1
1 {} {0.118045271028 0.460646185358 0.189365022697} H7 22 1
1 {} {0.129059201431 0.437495296593 0.302044954223} H8 23 1
1 {} {0.166842749473 0.414218292019 0.216420718248} H9 24 1
1 {} {0.181266022825 0.583810739867 0.12018549718} H10 25 1
1 {} {0.111790749813 0.580425478705 0.312647745158} H11 26 1
1 {} {0.375320830448 0.555909047751 0.279334870981} H12 27 1
1 {} {0.368457884618 0.593229544174 0.432432997198} H13 28 1
1 {} {0.481024288141 0.449094296646 0.399638139872} H14 29 1
1 {} {0.44656100956 0.422728307328 0.259900120585} H15 30 1
1 {} {0.348685071828 0.36502127743 0.465382535769} H16 31 1
1 {} {0.420818631546 0.387389714514 0.534358897251} H17 32 1
1 {} {0.321201750325 0.474575095215 0.57260671094} H18 33 1
1 {} {0.368999626558 0.487976183735 0.625995694737} H19 34 1
1 {} {0.47737173798 0.57250358562 0.316478490388} H20 35 1
1 {} {0.423838260689 0.588082701719 0.337709805222} H21 36 1
6 {} {0.654127006786 0.645687578169 0.47514017808} C4 37 1
14 {} {0.612514580049 0.578432499221 0.442702247327} Si6 38 1
14 {} {0.640073338498 0.730270838158 0.427861526506} Si7 39 1
8 {} {0.588483302264 0.589711925575 0.342589069842} O5 40 1
8 {} {0.631008395927 0.501176170445 0.451005499224} O6 41 1
6 {} {0.565490349152 0.581915636093 0.525411497254} C5 42 1
6 {} {0.589376340155 0.775314805654 0.473568927026} C6 43 1
8 {} {0.632822338361 0.717490482671 0.318873493864} O7 44 1
8 {} {0.683799465747 0.780310720785 0.438676770445} O8 45 1
14 {} {0.631535602574 0.422310495274 0.423972045743} Si8 46 1
7 {} {0.583500406059 0.373645878961 0.440164390856} N4 47 1
14 {} {0.563665626633 0.32354713886 0.353489824593} Si9 48 1
14 {} {0.559498911172 0.367828200652 0.548751246323} Si10 49 1
7 {} {0.595593503994 0.386140827066 0.634703433028} N5 50 1
7 {} {0.597455903172 0.259819543006 0.313657724587} N6 51 1
1 {} {0.647394158346 0.647320881561 0.547521640249} H22 52 1
1 {} {0.690195220643 0.638452394941 0.470920819142} H23 53 1
1 {} {0.60140108043 0.623831183576 0.303605125347} H24 54 1
1 {} {0.574219303975 0.597900722995 0.592100657246} H25 55 1
1 {} {0.554265517707 0.527736073169 0.530466853784} H26 56 1
1 {} {0.53751047509 0.609338854548 0.497509413628} H27 57 1
1 {} {0.587751328265 0.825789525826 0.443948040984} H28 58 1
1 {} {0.590198959812 0.78263736036 0.546240549259} H29 59 1
1 {} {0.557085216691 0.751951059493 0.458098613968} H30 60 1
1 {} {0.6381233778 0.753938383165 0.277529608584} H31 61 1
1 {} {0.68427493729 0.809383464077 0.49037465625} H32 62 1
1 {} {0.640045511177 0.416542615269 0.325695058457} H33 63 1
1 {} {0.669377510332 0.397616485035 0.477302106228} H34 64 1
1 {} {0.521876153121 0.290494822045 0.385584871533} H35 65 1
1 {} {0.555046784741 0.365747180917 0.272873661064} H36 66 1
1 {} {0.52252708101 0.416640859966 0.560014748113} H37 67 1
1 {} {0.541755467108 0.297959494341 0.558915301125} H38 68 1
1 {} {0.600016314558 0.434283340834 0.651177016773} H39 69 1
1 {} {0.62244493007 0.358461322194 0.648930068174} H40 70 1
1 {} {0.622182195037 0.270652374878 0.268852335671} H41 71 1
1 {} {0.60657148478 0.220431248891 0.353194155975} 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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@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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