iterations/neb0_image04_iter51.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 {} {0.210742796744 0.527737319205 0.318400219609} C1 1 1
14 {} {0.264513807688 0.490333729581 0.276801624027} Si1 2 1
14 {} {0.164085791551 0.536126122719 0.237798370394} Si2 3 1
8 {} {0.276785207553 0.521916834325 0.177908694018} O1 4 1
8 {} {0.304305169513 0.51153154582 0.347594360555} O2 5 1
6 {} {0.262545478815 0.397121111008 0.270461904439} C2 6 1
6 {} {0.132448706023 0.456484347644 0.220214701631} C3 7 1
8 {} {0.18834605587 0.562235405149 0.143496729925} O3 8 1
8 {} {0.128731505032 0.596837655326 0.265852530588} O4 9 1
14 {} {0.355839132416 0.540201388868 0.353278721229} Si3 10 1
7 {} {0.390135056898 0.476815799729 0.394480283875} N1 11 1
14 {} {0.443834012649 0.474653544095 0.350330768805} Si4 12 1
14 {} {0.370308431892 0.422648223553 0.477665774505} Si5 13 1
7 {} {0.341011538681 0.460292908997 0.563214916476} N2 14 1
7 {} {0.462755603989 0.556366968705 0.351688376741} N3 15 1
1 {} {0.199124515174 0.499269440182 0.377001609473} H1 16 1
1 {} {0.21878896659 0.578552387973 0.342403637451} H2 17 1
1 {} {0.251634933965 0.543767075088 0.147970407877} H3 18 1
1 {} {0.257247901654 0.373902406085 0.336072194733} H4 19 1
1 {} {0.29421810701 0.377995559628 0.243685562205} H5 20 1
1 {} {0.235781344839 0.380423905005 0.225490137621} H6 21 1
1 {} {0.105959846489 0.462984468361 0.170160602232} H7 22 1
1 {} {0.116795787216 0.439066184376 0.282478221336} H8 23 1
1 {} {0.154628213144 0.416365685941 0.196696648963} H9 24 1
1 {} {0.169699584641 0.585428984152 0.100441675544} H10 25 1
1 {} {0.100245382469 0.584061161893 0.291427715254} H11 26 1
1 {} {0.372332815754 0.560199041525 0.263764367989} H12 27 1
1 {} {0.354829549848 0.598857437303 0.414639417836} H13 28 1
1 {} {0.46914844976 0.424661217686 0.404706107233} H14 29 1
1 {} {0.446313903156 0.454771940851 0.25475487257} H15 30 1
1 {} {0.338883409128 0.373256436188 0.437316951771} H16 31 1
1 {} {0.4099800954 0.388455547641 0.516511734175} H17 32 1
1 {} {0.309471076936 0.476823660215 0.551786939984} H18 33 1
1 {} {0.356903032113 0.491162142597 0.606927302774} H19 34 1
1 {} {0.489184175425 0.568012340056 0.312138129473} H20 35 1
1 {} {0.466690712617 0.578487301508 0.412439245764} H21 36 1
6 {} {0.651034796016 0.63894624826 0.493744406138} C4 37 1
14 {} {0.611506503823 0.575037323689 0.448013382807} Si6 38 1
14 {} {0.647447910691 0.725170779891 0.448440809233} Si7 39 1
8 {} {0.606151331482 0.583384933659 0.338840350174} O5 40 1
8 {} {0.631092023088 0.499943096361 0.470622453384} O6 41 1
6 {} {0.555818241988 0.580838036017 0.50129567047} C5 42 1
6 {} {0.599616311932 0.775425835133 0.493197370844} C6 43 1
8 {} {0.643755476252 0.713827871197 0.338069756443} O7 44 1
8 {} {0.694830548403 0.767383553445 0.464173458054} O8 45 1
14 {} {0.640659597257 0.42169160894 0.442740848235} Si8 46 1
7 {} {0.594975422269 0.369916893549 0.460726978203} N4 47 1
14 {} {0.575478215043 0.320593164208 0.371734420562} Si9 48 1
14 {} {0.570356822475 0.365954865369 0.566904551984} Si10 49 1
7 {} {0.605555720021 0.384895668106 0.653986075982} N5 50 1
7 {} {0.610294128484 0.257813675649 0.334102168037} N6 51 1
1 {} {0.64611406008 0.639940615677 0.566604470637} H22 52 1
1 {} {0.685251748011 0.620953352538 0.481509845105} H23 53 1
1 {} {0.619459286349 0.624235513801 0.314808689386} H24 54 1
1 {} {0.555644705964 0.572932132158 0.57396838149} H25 55 1
1 {} {0.536150834093 0.540700702525 0.470338129197} H26 56 1
1 {} {0.539770296649 0.629024292003 0.48681042805} H27 57 1
1 {} {0.598833508773 0.825973079383 0.463941179782} H28 58 1
1 {} {0.601743740309 0.781067862978 0.566201612605} H29 59 1
1 {} {0.567403097952 0.751522853537 0.478417556835} H30 60 1
1 {} {0.651025427926 0.751398516969 0.299940763204} H31 61 1
1 {} {0.695138307857 0.801747453666 0.509501394026} H32 62 1
1 {} {0.651983020544 0.416826026704 0.345948757327} H33 63 1
1 {} {0.679804022729 0.401181378734 0.497713900572} H34 64 1
1 {} {0.533686298448 0.288661775161 0.404567525151} H35 65 1
1 {} {0.567225060874 0.363401521348 0.292087161799} H36 66 1
1 {} {0.532968298497 0.414898238921 0.574025850905} H37 67 1
1 {} {0.553494495073 0.296309177274 0.578523605351} H38 68 1
1 {} {0.612069488483 0.433795913343 0.668501344791} H39 69 1
1 {} {0.632729086953 0.355992584191 0.66731800103} H40 70 1
1 {} {0.634784137923 0.268591623998 0.289692058997} H41 71 1
1 {} {0.619575719348 0.219517489229 0.374793343988} 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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@end
@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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