iterations/neb0_image06_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_image06
@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 {} {0.21733337334 0.526551458458 0.328992028735} C1 1 1
14 {} {0.27099695498 0.489255364156 0.287596873505} Si1 2 1
14 {} {0.170715352327 0.534650340732 0.248301897708} Si2 3 1
8 {} {0.283379543136 0.519891224655 0.188284379515} O1 4 1
8 {} {0.310426592198 0.511674482402 0.358460568715} O2 5 1
6 {} {0.269511607665 0.39604158845 0.281683099653} C2 6 1
6 {} {0.139093000044 0.455082267315 0.230574721466} C3 7 1
8 {} {0.195303398932 0.562169127202 0.155157674676} O3 8 1
8 {} {0.135237611556 0.594608101548 0.27712982504} O4 9 1
14 {} {0.362043729722 0.53953344145 0.363394959} Si3 10 1
7 {} {0.394261708443 0.473595605601 0.404437772761} N1 11 1
14 {} {0.444367590554 0.469671468007 0.347799733914} Si4 12 1
14 {} {0.376350625669 0.420710266326 0.490203845143} Si5 13 1
7 {} {0.347300065268 0.458943989798 0.575494993376} N2 14 1
7 {} {0.448575716178 0.561547611219 0.327697254027} N3 15 1
1 {} {0.205875478912 0.498000065643 0.387572430056} H1 16 1
1 {} {0.225595358732 0.57736216658 0.352740049486} H2 17 1
1 {} {0.258526265855 0.542711782096 0.158435268092} H3 18 1
1 {} {0.264173363384 0.372560907621 0.347026629363} H4 19 1
1 {} {0.301104243511 0.376573119872 0.255000608501} H5 20 1
1 {} {0.242664305663 0.379440556451 0.236894171115} H6 21 1
1 {} {0.112533122281 0.461811950301 0.180718293942} H7 22 1
1 {} {0.123474089042 0.437971485317 0.293065495927} H8 23 1
1 {} {0.161199809833 0.414835650543 0.2072829375} H9 24 1
1 {} {0.176333671833 0.58421953656 0.111544314777} H10 25 1
1 {} {0.106673308129 0.582190772374 0.302934824239} H11 26 1
1 {} {0.378389138581 0.558784266787 0.27434410752} H12 27 1
1 {} {0.361970768713 0.597527043412 0.425652638525} H13 28 1
1 {} {0.475869284933 0.430420185945 0.410548722796} H14 29 1
1 {} {0.451188159643 0.443825672402 0.256822140308} H15 30 1
1 {} {0.345165187889 0.371102547467 0.449423899636} H16 31 1
1 {} {0.416737017407 0.387368085272 0.527290460111} H17 32 1
1 {} {0.316080640641 0.476025787525 0.562998514185} H18 33 1
1 {} {0.363300015107 0.490379040196 0.618121347982} H19 34 1
1 {} {0.489373574636 0.562486597683 0.316767059106} H20 35 1
1 {} {0.445397261181 0.58187981754 0.391920791452} H21 36 1
6 {} {0.649224873845 0.641825305987 0.482820539892} C4 37 1
14 {} {0.611099222506 0.578425541453 0.443266448693} Si6 38 1
14 {} {0.641503395997 0.727026424227 0.436959098426} Si7 39 1
8 {} {0.596922530521 0.585974638375 0.334559319799} O5 40 1
8 {} {0.626631641596 0.500723735576 0.458875605833} O6 41 1
6 {} {0.561585380696 0.586014076695 0.51368034829} C5 42 1
6 {} {0.592944907563 0.776337900344 0.482198272213} C6 43 1
8 {} {0.637899313898 0.714559582276 0.326637251157} O7 44 1
8 {} {0.688186168132 0.770098644415 0.453006354122} O8 45 1
14 {} {0.634366064618 0.42216290478 0.432507616743} Si8 46 1
7 {} {0.588229125726 0.370356254345 0.44850587391} N4 47 1
14 {} {0.569016047273 0.321655091737 0.361951391721} Si9 48 1
14 {} {0.563702691246 0.367469485688 0.558078007382} Si10 49 1
7 {} {0.599271768926 0.386078019335 0.640983962915} N5 50 1
7 {} {0.603306274188 0.258099082985 0.322193316242} N6 51 1
1 {} {0.640487634459 0.641164672547 0.554686966251} H22 52 1
1 {} {0.683561118213 0.625343743875 0.472082769487} H23 53 1
1 {} {0.611580299457 0.62440397137 0.304958881684} H24 54 1
1 {} {0.558908299864 0.581944674566 0.58694375355} H25 55 1
1 {} {0.55364485718 0.532298416768 0.485754040477} H26 56 1
1 {} {0.538109491001 0.625662289123 0.484509054705} H27 57 1
1 {} {0.59205324433 0.826930974236 0.452835857793} H28 58 1
1 {} {0.595049936924 0.782169372999 0.555259389572} H29 59 1
1 {} {0.560536361541 0.75286247079 0.467690002635} H30 60 1
1 {} {0.644286987516 0.752488070097 0.288422068877} H31 61 1
1 {} {0.688347834894 0.803747692684 0.498880366512} H32 62 1
1 {} {0.645047434227 0.417877329878 0.334235230073} H33 63 1
1 {} {0.673457280895 0.40245690437 0.486701882715} H34 64 1
1 {} {0.527178555914 0.289820657233 0.394352193586} H35 65 1
1 {} {0.560666656848 0.364611745367 0.28221098172} H36 66 1
1 {} {0.526254986969 0.416667139502 0.566325790636} H37 67 1
1 {} {0.546410872247 0.297199552186 0.568346421543} H38 68 1
1 {} {0.604892800823 0.434351697166 0.658553416734} H39 69 1
1 {} {0.626087868547 0.357125308454 0.656984768154} H40 70 1
1 {} {0.627963126446 0.269809330273 0.278453887338} H41 71 1
1 {} {0.612741941186 0.220156962047 0.363082382293} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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