./iterations/neb0_image07_iter15.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.218174484136 0.526320948483 0.331061398097} C1 1 1
14 {} {0.27212917144 0.489356310952 0.289299090645} Si1 2 1
14 {} {0.171500190722 0.534814002926 0.250056404751} Si2 3 1
8 {} {0.284714912339 0.522386974051 0.191443290343} O1 4 1
8 {} {0.312107484333 0.509688269355 0.360173993604} O2 5 1
6 {} {0.27017085616 0.396162490613 0.282220916196} C2 6 1
6 {} {0.13996764836 0.455088865437 0.232334473657} C3 7 1
8 {} {0.196004208743 0.560708807745 0.155813927399} O3 8 1
8 {} {0.136156628144 0.595873370156 0.277036656688} O4 9 1
14 {} {0.363599148409 0.538515836613 0.365234672413} Si3 10 1
7 {} {0.398078806002 0.475477767028 0.407131570688} N1 11 1
14 {} {0.451718247323 0.473147905244 0.364632795755} Si4 12 1
14 {} {0.377849680395 0.421444112692 0.490021892501} Si5 13 1
7 {} {0.348794261472 0.459191059217 0.57521307921} N2 14 1
7 {} {0.47143204474 0.554328187243 0.367326121054} N3 15 1
1 {} {0.206591931218 0.497690630155 0.389538014063} H1 16 1
1 {} {0.226049380884 0.577136810519 0.35523376548} H2 17 1
1 {} {0.259202032433 0.542526600232 0.160690107734} H3 18 1
1 {} {0.265014555175 0.373155396161 0.348042304917} H4 19 1
1 {} {0.301886845268 0.377101328123 0.255474340653} H5 20 1
1 {} {0.243395377275 0.379039757953 0.237540762159} H6 21 1
1 {} {0.113450248023 0.46127574193 0.182274906265} H7 22 1
1 {} {0.124427172137 0.437338505322 0.294521191832} H8 23 1
1 {} {0.162374875556 0.415279396516 0.20871671077} H9 24 1
1 {} {0.177496427379 0.583734780461 0.112569253074} H10 25 1
1 {} {0.107770077616 0.583550715583 0.303088527407} H11 26 1
1 {} {0.379959057934 0.558498322699 0.275464870203} H12 27 1
1 {} {0.362479808396 0.597318116391 0.426323667294} H13 28 1
1 {} {0.476805224442 0.422215023268 0.418378787213} H14 29 1
1 {} {0.454908564955 0.45627108293 0.268731463104} H15 30 1
1 {} {0.34649803968 0.372267807413 0.449453694797} H16 31 1
1 {} {0.417428262807 0.387179137055 0.528921190223} H17 32 1
1 {} {0.317218183028 0.475695300685 0.564173513737} H18 33 1
1 {} {0.364809544655 0.489591196184 0.619102290293} H19 34 1
1 {} {0.496942380313 0.56839790165 0.326395889751} H20 35 1
1 {} {0.477103486355 0.576302035312 0.427429589228} H21 36 1
6 {} {0.642269848071 0.639632529334 0.481523028035} C4 37 1
14 {} {0.603293027275 0.57598110028 0.43432041079} Si6 38 1
14 {} {0.639664579158 0.72615771219 0.436758854141} Si7 39 1
8 {} {0.599857518029 0.584061947379 0.324422908986} O5 40 1
8 {} {0.622257484233 0.500925023688 0.457936780148} O6 41 1
6 {} {0.547654288429 0.582866018217 0.486172940016} C5 42 1
6 {} {0.592068647062 0.776614454342 0.481498584378} C6 43 1
8 {} {0.635296649028 0.715366964945 0.3262567522} O7 44 1
8 {} {0.687228292788 0.767554961263 0.452409596894} O8 45 1
14 {} {0.63278557784 0.422989153388 0.430141145001} Si8 46 1
7 {} {0.587510568955 0.370890193669 0.448285928111} N4 47 1
14 {} {0.568063834376 0.321444825626 0.35971328247} Si9 48 1
14 {} {0.562709655098 0.367555459358 0.554409875681} Si10 49 1
7 {} {0.598089527215 0.386301616434 0.641395874648} N5 50 1
7 {} {0.602928273616 0.258854063502 0.322237479086} N6 51 1
1 {} {0.637862030402 0.641019178546 0.554547857995} H22 52 1
1 {} {0.676225147725 0.620836763774 0.469157697432} H23 53 1
1 {} {0.612477836305 0.626241081676 0.302308083222} H24 54 1
1 {} {0.546263322399 0.572258517247 0.55757281157} H25 55 1
1 {} {0.527649147509 0.543867087105 0.454721784142} H26 56 1
1 {} {0.531582294658 0.631326716264 0.472553496489} H27 57 1
1 {} {0.591303645623 0.827040164992 0.45207733762} H28 58 1
1 {} {0.594110636312 0.782145761797 0.554440843401} H29 59 1
1 {} {0.559988802155 0.752488548237 0.466293001158} H30 60 1
1 {} {0.64335689327 0.752774797896 0.288331854855} H31 61 1
1 {} {0.687606368649 0.802581388633 0.497032719689} H32 62 1
1 {} {0.644355231262 0.418042048543 0.333354988399} H33 63 1
1 {} {0.672011605647 0.402759609865 0.484907666161} H34 64 1
1 {} {0.526202357087 0.289710286853 0.392593036765} H35 65 1
1 {} {0.559770545271 0.364518188749 0.280246629822} H36 66 1
1 {} {0.525666179189 0.416983374269 0.561318619958} H37 67 1
1 {} {0.545615341378 0.298093267948 0.566524601231} H38 68 1
1 {} {0.604598690807 0.434916350823 0.656695769921} H39 69 1
1 {} {0.62511024074 0.357188574521 0.654865554805} H40 70 1
1 {} {0.62755685142 0.270046952819 0.27814871133} H41 71 1
1 {} {0.612477668765 0.221197764565 0.363566500261} 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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@data
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Atom2 reference AsymmetricAtom
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@Columns Bond
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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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