iterations/neb0_image07_iter25.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 {} {0.218407139424 0.526294677441 0.33137958128} C1 1 1
14 {} {0.272324125533 0.489282487577 0.289564939559} Si1 2 1
14 {} {0.171735862489 0.534783535393 0.250430515627} Si2 3 1
8 {} {0.284904611276 0.522166272764 0.191635091759} O1 4 1
8 {} {0.312130179663 0.509809324621 0.360515095162} O2 5 1
6 {} {0.270390647673 0.396088668752 0.282639298958} C2 6 1
6 {} {0.140190301168 0.455051473348 0.232670988968} C3 7 1
8 {} {0.196209186874 0.560786961615 0.156213203393} O3 8 1
8 {} {0.136357012205 0.595809982198 0.277524330017} O4 9 1
14 {} {0.363630799413 0.538619330887 0.365427944863} Si3 10 1
7 {} {0.397802151014 0.474987394792 0.407232638777} N1 11 1
14 {} {0.451442563385 0.473243603005 0.363307739726} Si4 12 1
14 {} {0.377911346807 0.420979730522 0.490566109984} Si5 13 1
7 {} {0.348899632236 0.459127488172 0.575906894726} N2 14 1
7 {} {0.469169866687 0.555558868747 0.363286030698} N3 15 1
1 {} {0.20680825249 0.497672155369 0.389855882292} H1 16 1
1 {} {0.226294779692 0.57711621732 0.35553811347} H2 17 1
1 {} {0.259421916433 0.542495600318 0.160957349781} H3 18 1
1 {} {0.265223045494 0.373050849361 0.348446196513} H4 19 1
1 {} {0.302107028894 0.377039491184 0.255876095533} H5 20 1
1 {} {0.243619312503 0.37903615584 0.237921268625} H6 21 1
1 {} {0.113675377796 0.461262178883 0.182630065281} H7 22 1
1 {} {0.124649234145 0.437350902131 0.294875827762} H8 23 1
1 {} {0.162583382675 0.415216278931 0.209094291297} H9 24 1
1 {} {0.177666604597 0.583747897379 0.112895856699} H10 25 1
1 {} {0.107958235388 0.583392412844 0.303542963931} H11 26 1
1 {} {0.380088795558 0.558411281801 0.27566278342} H12 27 1
1 {} {0.362752090425 0.597333589578 0.426796037521} H13 28 1
1 {} {0.476980601348 0.423101764953 0.417960520864} H14 29 1
1 {} {0.454737528504 0.45428543824 0.266952607133} H15 30 1
1 {} {0.346616618318 0.371994133093 0.449933503162} H16 31 1
1 {} {0.41768025454 0.387128582553 0.529263194073} H17 32 1
1 {} {0.317351318165 0.475691293185 0.564531363358} H18 33 1
1 {} {0.365000883029 0.489653700981 0.619613334792} H19 34 1
1 {} {0.496120151268 0.567316353955 0.324787438162} H20 35 1
1 {} {0.473079889666 0.576926347744 0.424384531668} H21 36 1
6 {} {0.643141101953 0.640270447107 0.481214581059} C4 37 1
14 {} {0.604166458642 0.57654814073 0.435126575866} Si6 38 1
14 {} {0.639559309462 0.726514726244 0.436228810272} Si7 39 1
8 {} {0.599226169329 0.584368744259 0.325338375057} O5 40 1
8 {} {0.62245542655 0.500874660015 0.457531509052} O6 41 1
6 {} {0.548744737018 0.582916009512 0.489067666744} C5 42 1
6 {} {0.591857917515 0.776622017317 0.481150403473} C6 43 1
8 {} {0.635093397637 0.715372717372 0.32584753744} O7 44 1
8 {} {0.687075739974 0.767845464708 0.451936412717} O8 45 1
14 {} {0.632670778616 0.422793622183 0.429682035809} Si8 46 1
7 {} {0.587290695681 0.370963645009 0.448116494585} N4 47 1
14 {} {0.567739805252 0.321534770717 0.359223360448} Si9 48 1
14 {} {0.562559474413 0.367497173334 0.554267786603} Si10 49 1
7 {} {0.597975569766 0.386333340143 0.640911725518} N5 50 1
7 {} {0.602662126464 0.258775784776 0.321717714438} N6 51 1
1 {} {0.637783635355 0.640999306349 0.553982655679} H22 52 1
1 {} {0.677049905158 0.621394070216 0.468965054485} H23 53 1
1 {} {0.612002278625 0.626073718623 0.302064949874} H24 54 1
1 {} {0.547746787384 0.573805259089 0.561230177366} H25 55 1
1 {} {0.530247677482 0.542098646839 0.457271165776} H26 56 1
1 {} {0.532036435864 0.631040875192 0.47351643063} H27 57 1
1 {} {0.591111067041 0.827035697444 0.451711875895} H28 58 1
1 {} {0.593895957818 0.782208707453 0.554078478535} H29 59 1
1 {} {0.559756065578 0.7525643135 0.465963656212} H30 60 1
1 {} {0.643117582135 0.752758014449 0.287911396985} H31 61 1
1 {} {0.687387667719 0.802718866666 0.496670223187} H32 62 1
1 {} {0.644125947802 0.418099576739 0.333048389124} H33 63 1
1 {} {0.671868286159 0.402788615765 0.484661708467} H34 64 1
1 {} {0.526021673263 0.28972949598 0.392288268875} H35 65 1
1 {} {0.559573041371 0.364557516945 0.279939443579} H36 66 1
1 {} {0.525511368082 0.416998310804 0.56139387523} H37 67 1
1 {} {0.545411221489 0.298112616583 0.566174325655} H38 68 1
1 {} {0.604335171563 0.434973351359 0.656396724835} H39 69 1
1 {} {0.624967038196 0.357152507839 0.654589317958} H40 70 1
1 {} {0.627335864095 0.270041986485 0.277712828647} H41 71 1
1 {} {0.612253745666 0.221107802477 0.363056552087} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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