iterations/neb0_image04_iter70.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_image04
@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 {} {0.211214105181 0.527577884049 0.318702829144} C1 1 1
14 {} {0.26472485375 0.489840362732 0.277069839922} Si1 2 1
14 {} {0.164406375366 0.53604524795 0.23836393666} Si2 3 1
8 {} {0.276981179727 0.520589884311 0.177736936066} O1 4 1
8 {} {0.304204533942 0.511947413765 0.348011470642} O2 5 1
6 {} {0.262859722958 0.39666964008 0.271452871386} C2 6 1
6 {} {0.13275918023 0.456416612187 0.220779463269} C3 7 1
8 {} {0.188503891576 0.562552922124 0.14398993382} O3 8 1
8 {} {0.128938677617 0.596551194515 0.267173531051} O4 9 1
14 {} {0.355771372275 0.540299147781 0.353528430899} Si3 10 1
7 {} {0.389893516559 0.476252359028 0.394231660964} N1 11 1
14 {} {0.443146992504 0.474099278395 0.348423444722} Si4 12 1
14 {} {0.370423943396 0.42223533572 0.478216864268} Si5 13 1
7 {} {0.341362386637 0.460171942829 0.563446327154} N2 14 1
7 {} {0.461078004386 0.556223279768 0.34704386898} N3 15 1
1 {} {0.1995978409 0.499396856202 0.377580810923} H1 16 1
1 {} {0.219374357484 0.578456870192 0.342411879209} H2 17 1
1 {} {0.252008155854 0.543134522808 0.148345364472} H3 18 1
1 {} {0.257411777522 0.373465218547 0.336996765715} H4 19 1
1 {} {0.294483988497 0.377423815488 0.244669334185} H5 20 1
1 {} {0.236119630504 0.380110927052 0.226325711849} H6 21 1
1 {} {0.106290858079 0.462999799587 0.170725199551} H7 22 1
1 {} {0.117090104742 0.43925222003 0.2831613941} H8 23 1
1 {} {0.154828540876 0.416100997638 0.197449567045} H9 24 1
1 {} {0.169852105595 0.585608765756 0.101204521543} H10 25 1
1 {} {0.100644092995 0.583257275359 0.292466348273} H11 26 1
1 {} {0.37229956418 0.560556690489 0.263986426645} H12 27 1
1 {} {0.355104071409 0.598599434767 0.415664497969} H13 28 1
1 {} {0.469810347801 0.425947972948 0.40366865475} H14 29 1
1 {} {0.445136147237 0.451331736893 0.253639689519} H15 30 1
1 {} {0.339145304338 0.372718357567 0.438511592784} H16 31 1
1 {} {0.410189921222 0.388632069321 0.516859985297} H17 32 1
1 {} {0.309679435308 0.476327165323 0.552210607404} H18 33 1
1 {} {0.357024937243 0.490977128752 0.607288978483} H19 34 1
1 {} {0.488830894072 0.567459904499 0.310606549355} H20 35 1
1 {} {0.462286821668 0.580445106874 0.406610599083} H21 36 1
6 {} {0.652110000354 0.639694536026 0.493343778271} C4 37 1
14 {} {0.612246068793 0.575296791912 0.449194575556} Si6 38 1
14 {} {0.647630228048 0.725968964893 0.447497077094} Si7 39 1
8 {} {0.604739496238 0.583825727768 0.340446945711} O5 40 1
8 {} {0.632196317454 0.5001473122 0.470485190891} O6 41 1
6 {} {0.556911773614 0.580482002587 0.504747910249} C5 42 1
6 {} {0.599402894302 0.775497024919 0.492068766466} C6 43 1
8 {} {0.643913078924 0.713924248836 0.337373512596} O7 44 1
8 {} {0.69452674459 0.768997940785 0.462808138021} O8 45 1
14 {} {0.640691252469 0.421743112778 0.442409144142} Si8 46 1
7 {} {0.594729698914 0.37054747347 0.459933240422} N4 47 1
14 {} {0.575029746607 0.321248328931 0.371126708339} Si9 48 1
14 {} {0.570208363051 0.365889318636 0.566518974393} Si10 49 1
7 {} {0.605242290915 0.385090639605 0.653411526591} N5 50 1
7 {} {0.609740950091 0.258194893284 0.3333974268} N6 51 1
1 {} {0.647341281484 0.641006722165 0.566225358762} H22 52 1
1 {} {0.686611505689 0.622761251543 0.481490249215} H23 53 1
1 {} {0.618389177598 0.624011484523 0.315001427025} H24 54 1
1 {} {0.55813532969 0.574896768531 0.577766889493} H25 55 1
1 {} {0.537177047418 0.538789920525 0.477444069957} H26 56 1
1 {} {0.539878998488 0.627477487686 0.488593966228} H27 57 1
1 {} {0.598552022661 0.826045998787 0.462866607818} H28 58 1
1 {} {0.601598018177 0.781251692108 0.564979840613} H29 59 1
1 {} {0.567172149058 0.75167040795 0.477427029059} H30 60 1
1 {} {0.65076502345 0.751498126952 0.298765359724} H31 61 1
1 {} {0.694794757578 0.802734366427 0.509446857328} H32 62 1
1 {} {0.651819115211 0.416788185639 0.34560390082} H33 63 1
1 {} {0.679573963802 0.40050612154 0.497350432984} H34 64 1
1 {} {0.533322055164 0.289191503847 0.404036548529} H35 65 1
1 {} {0.566878990612 0.363909745526 0.291532953337} H36 66 1
1 {} {0.53243943517 0.414328728292 0.573820923433} H37 67 1
1 {} {0.553511786415 0.295996208299 0.577823501925} H38 68 1
1 {} {0.611624265684 0.433773019349 0.667780507483} H39 69 1
1 {} {0.632393787635 0.356350461408 0.666865290941} H40 70 1
1 {} {0.634174331133 0.268701394673 0.288363979415} H41 71 1
1 {} {0.6187282043 0.219389632862 0.373303641318} 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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Atom2 reference AsymmetricAtom
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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