iterations/neb0_image05_iter35.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_image05
@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 {} {0.214016868484 0.527288100718 0.323488767278} C1 1 1
14 {} {0.267701603273 0.489806904875 0.282372688962} Si1 2 1
14 {} {0.16739334538 0.535206546924 0.242724068176} Si2 3 1
8 {} {0.280125476647 0.520924354721 0.183258243177} O1 4 1
8 {} {0.307357848597 0.511151120999 0.353322586833} O2 5 1
6 {} {0.265789850835 0.396653707321 0.275700394179} C2 6 1
6 {} {0.135772914084 0.455598338721 0.225314746954} C3 7 1
8 {} {0.191465603363 0.562033167529 0.148739428478} O3 8 1
8 {} {0.131966300725 0.595436489206 0.271484988961} O4 9 1
14 {} {0.358876609351 0.539641302922 0.35863998265} Si3 10 1
7 {} {0.392346450063 0.475304602158 0.399532287964} N1 11 1
14 {} {0.444257473645 0.47218478732 0.349616191654} Si4 12 1
14 {} {0.373253785488 0.421703828354 0.483757842178} Si5 13 1
7 {} {0.344089869626 0.459621300521 0.569020124122} N2 14 1
7 {} {0.456359529932 0.558721224162 0.34075907124} N3 15 1
1 {} {0.20243835158 0.498645352805 0.38191830489} H1 16 1
1 {} {0.222180898054 0.578092970186 0.347305249546} H2 17 1
1 {} {0.255350324109 0.543186459726 0.152981707189} H3 18 1
1 {} {0.260519446848 0.373102508648 0.341015524644} H4 19 1
1 {} {0.29741962786 0.377200397033 0.24911530353} H5 20 1
1 {} {0.238987267366 0.379995322343 0.230822706416} H6 21 1
1 {} {0.109278640502 0.462437102657 0.175303802132} H7 22 1
1 {} {0.120082882301 0.438382905113 0.287700338344} H8 23 1
1 {} {0.157893714346 0.415404287621 0.201790151989} H9 24 1
1 {} {0.172581460067 0.584949945762 0.105680944878} H10 25 1
1 {} {0.103457406266 0.583024662552 0.29712561484} H11 26 1
1 {} {0.375218766591 0.559348767924 0.269331538307} H12 27 1
1 {} {0.358207134148 0.59805721112 0.41990202071} H13 28 1
1 {} {0.47250839631 0.427015715737 0.407922659325} H14 29 1
1 {} {0.449005546549 0.449988957715 0.256118986603} H15 30 1
1 {} {0.342024056511 0.372374398331 0.442899466123} H16 31 1
1 {} {0.413279179528 0.38781398759 0.521493772402} H17 32 1
1 {} {0.312751592817 0.476500122858 0.557135039797} H18 33 1
1 {} {0.360070280574 0.490884365349 0.612160951437} H19 34 1
1 {} {0.490252989596 0.565121179127 0.314797112848} H20 35 1
1 {} {0.458035573968 0.579522034892 0.403111653997} H21 36 1
6 {} {0.64989192585 0.640472863318 0.488200971399} C4 37 1
14 {} {0.610964104931 0.577013058816 0.446094250985} Si6 38 1
14 {} {0.644580467171 0.726376937828 0.442954169031} Si7 39 1
8 {} {0.601208571046 0.584834363793 0.336844142324} O5 40 1
8 {} {0.628304556677 0.500449476078 0.465082025906} O6 41 1
6 {} {0.558314214883 0.58375211158 0.507669037974} C5 42 1
6 {} {0.596551788733 0.776135570187 0.488407665727} C6 43 1
8 {} {0.63973257798 0.714719554029 0.332720049229} O7 44 1
8 {} {0.691978440859 0.768293350842 0.458285636627} O8 45 1
14 {} {0.637443771545 0.42230171274 0.437825191017} Si8 46 1
7 {} {0.591931260879 0.370062985881 0.454943360386} N4 47 1
14 {} {0.572585062932 0.32071135721 0.367285206739} Si9 48 1
14 {} {0.566516771772 0.366656484384 0.560660750877} Si10 49 1
7 {} {0.603037092005 0.385631297086 0.647187009725} N5 50 1
7 {} {0.606424523063 0.257711957878 0.327652084597} N6 51 1
1 {} {0.643429880694 0.640544910908 0.560620348124} H22 52 1
1 {} {0.684035970395 0.622928297425 0.47636048545} H23 53 1
1 {} {0.615664969518 0.624413771581 0.310096088004} H24 54 1
1 {} {0.556447312275 0.577027292605 0.580328932908} H25 55 1
1 {} {0.544507438966 0.537145839548 0.476907851546} H26 56 1
1 {} {0.538770805309 0.628107541877 0.485768033296} H27 57 1
1 {} {0.595619268777 0.826509221779 0.458700131042} H28 58 1
1 {} {0.598504825048 0.781801895657 0.561401350573} H29 59 1
1 {} {0.564384841846 0.752194119227 0.473348675512} H30 60 1
1 {} {0.647739410049 0.751776391284 0.294265275254} H31 61 1
1 {} {0.69214745489 0.802383430304 0.503659923825} H32 62 1
1 {} {0.648641885329 0.417616566978 0.340206155881} H33 63 1
1 {} {0.676708007257 0.402376718334 0.492397740612} H34 64 1
1 {} {0.530540413104 0.28942610224 0.400020014053} H35 65 1
1 {} {0.564078994427 0.364000492253 0.287612703354} H36 66 1
1 {} {0.5295466932 0.415693194133 0.570304787779} H37 67 1
1 {} {0.550141530266 0.296599502578 0.573603638761} H38 68 1
1 {} {0.608398737995 0.434017040839 0.663631341268} H39 69 1
1 {} {0.629266342523 0.356559929086 0.662159259363} H40 70 1
1 {} {0.631278853738 0.269198669903 0.284310729147} H41 71 1
1 {} {0.616041981878 0.219534493522 0.368928973125} 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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Table string {{}}
Type string atom
UseColor int 0
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@data
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