iterations/neb0_image01_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_image01
@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 {} {0.202592320151 0.529427912678 0.305178327762} C1 1 1
14 {} {0.256311561618 0.491822635699 0.263584704737} Si1 2 1
14 {} {0.155916809037 0.53746496797 0.224369777756} Si2 3 1
8 {} {0.268629661627 0.523956804641 0.165099094442} O1 4 1
8 {} {0.296884733512 0.511580185156 0.333557483947} O2 5 1
6 {} {0.254353234862 0.398695672011 0.257086101398} C2 6 1
6 {} {0.124128147468 0.45804416451 0.206953530509} C3 7 1
8 {} {0.180226486517 0.56290835285 0.129796220427} O3 8 1
8 {} {0.120867769489 0.598320918449 0.253043645115} O4 9 1
14 {} {0.348076103508 0.541467300569 0.339749367051} Si3 10 1
7 {} {0.382971294781 0.47892827708 0.382004816447} N1 11 1
14 {} {0.437312905022 0.476704711844 0.341015214834} Si4 12 1
14 {} {0.362478928204 0.424246618454 0.464232536139} Si5 13 1
7 {} {0.332869663642 0.461531467026 0.54955559914} N2 14 1
7 {} {0.459462662674 0.556199930806 0.347644024608} N3 15 1
1 {} {0.190868508666 0.500802369383 0.363513700218} H1 16 1
1 {} {0.210663766393 0.580310593799 0.328883757142} H2 17 1
1 {} {0.243573179522 0.545601094276 0.134468467197} H3 18 1
1 {} {0.249151930593 0.375303177859 0.3225503938} H4 19 1
1 {} {0.286007277652 0.379308704578 0.230571566406} H5 20 1
1 {} {0.227537556373 0.381911956764 0.21242922083} H6 21 1
1 {} {0.0976707618009 0.464686450641 0.156832041347} H7 22 1
1 {} {0.108481285352 0.440702071422 0.269245138309} H8 23 1
1 {} {0.146335964033 0.417959353339 0.183439504843} H9 24 1
1 {} {0.161618630635 0.586799721719 0.0874378315225} H10 25 1
1 {} {0.0921599445691 0.585755910278 0.278149789048} H11 26 1
1 {} {0.364494964744 0.561731814554 0.250583564985} H12 27 1
1 {} {0.346660989918 0.599928818745 0.4006659997} H13 28 1
1 {} {0.460920992744 0.423868742337 0.392757446367} H14 29 1
1 {} {0.439138203797 0.459461508324 0.24439448112} H15 30 1
1 {} {0.33107963019 0.375272566752 0.423580486671} H16 31 1
1 {} {0.401940740483 0.389791189376 0.503208211691} H17 32 1
1 {} {0.301336013637 0.478036447331 0.538256575836} H18 33 1
1 {} {0.348604734407 0.492650860057 0.593262468595} H19 34 1
1 {} {0.482199557984 0.571463191012 0.301221162964} H20 35 1
1 {} {0.465531777823 0.578894164875 0.406686567771} H21 36 1
6 {} {0.657679729545 0.637232799861 0.506972964883} C4 37 1
14 {} {0.618246124057 0.573017396138 0.459754536807} Si6 38 1
14 {} {0.655347509492 0.723656174293 0.461684504094} Si7 39 1
8 {} {0.616210103316 0.580967032443 0.34990087967} O5 40 1
8 {} {0.638682044624 0.498600435082 0.484425914709} O6 41 1
6 {} {0.560942370371 0.578769746998 0.508968698824} C5 42 1
6 {} {0.607681492721 0.774127627984 0.50662991632} C6 43 1
8 {} {0.652694741443 0.712111793014 0.35109271497} O7 44 1
8 {} {0.702468198503 0.766082611837 0.47728971051} O8 45 1
14 {} {0.648750901105 0.420479256906 0.456267447813} Si8 46 1
7 {} {0.603199798265 0.368433466632 0.473846682927} N4 47 1
14 {} {0.583504712675 0.319249248018 0.385333364685} Si9 48 1
14 {} {0.57845435308 0.364226654479 0.579959929113} Si10 49 1
7 {} {0.613434768165 0.383242863903 0.667489797185} N5 50 1
7 {} {0.618293166624 0.256492759937 0.347472524868} N6 51 1
1 {} {0.653879322127 0.63859187055 0.58008893454} H22 52 1
1 {} {0.691850872744 0.619048146282 0.494137659129} H23 53 1
1 {} {0.628225728373 0.623288772191 0.327491358493} H24 54 1
1 {} {0.560528880049 0.569378377085 0.581269074707} H25 55 1
1 {} {0.538889158319 0.541753070479 0.477336076212} H26 56 1
1 {} {0.546250948906 0.628465387849 0.497544408401} H27 57 1
1 {} {0.606838021273 0.824625017531 0.477317307021} H28 58 1
1 {} {0.609873434254 0.779598642321 0.579710411581} H29 59 1
1 {} {0.575485605976 0.750106978705 0.492045707229} H30 60 1
1 {} {0.659565978226 0.750101255589 0.313227930926} H31 61 1
1 {} {0.703124663473 0.80026177235 0.522883361651} H32 62 1
1 {} {0.660092623943 0.415327233348 0.359301609153} H33 63 1
1 {} {0.687943827709 0.399650102268 0.511155459879} H34 64 1
1 {} {0.541671688275 0.287586622594 0.417905781415} H35 65 1
1 {} {0.575368622287 0.361881124525 0.305490354241} H36 66 1
1 {} {0.540806421731 0.413009063069 0.586692139139} H37 67 1
1 {} {0.561732854621 0.294324010757 0.591493507274} H38 68 1
1 {} {0.620012747125 0.432188577254 0.681299094124} H39 69 1
1 {} {0.640689847761 0.354663707099 0.680596177866} H40 70 1
1 {} {0.642619729771 0.26727431511 0.302724781719} H41 71 1
1 {} {0.627578178525 0.217948581499 0.387998620798} 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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@end
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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end