iterations/neb0_image07_iter2.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_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 {} {0.21798819913 0.526325670266 0.330734241497} C1 1 1
14 {} {0.27193006608 0.489360539984 0.288884780396} Si1 2 1
14 {} {0.171282666043 0.534850769811 0.249764142803} Si2 3 1
8 {} {0.284553262339 0.522573457962 0.191143475696} O1 4 1
8 {} {0.311873957105 0.509628444659 0.359901958479} O2 5 1
6 {} {0.269954221568 0.396162465668 0.281873216874} C2 6 1
6 {} {0.139755908542 0.455122988235 0.231983268887} C3 7 1
8 {} {0.195786050251 0.560644280009 0.155459886021} O3 8 1
8 {} {0.135937282444 0.596017821393 0.276593561837} O4 9 1
14 {} {0.363373328843 0.538536662576 0.364949920605} Si3 10 1
7 {} {0.398121531297 0.475631151631 0.406583711143} N1 11 1
14 {} {0.452557282333 0.474104299836 0.36574145443} Si4 12 1
14 {} {0.377731518619 0.42144661768 0.48938911995} Si5 13 1
7 {} {0.348620710904 0.459276625547 0.574789882675} N2 14 1
7 {} {0.474508314452 0.553830020694 0.371901375643} N3 15 1
1 {} {0.206370182925 0.497732828716 0.389241055144} H1 16 1
1 {} {0.225802629382 0.577164191271 0.354936246616} H2 17 1
1 {} {0.258971281238 0.54256028431 0.160402724053} H3 18 1
1 {} {0.26479871549 0.373228417302 0.347761346874} H4 19 1
1 {} {0.301680245639 0.37718995876 0.255076134244} H5 20 1
1 {} {0.243178401524 0.379066189274 0.23716106985} H6 21 1
1 {} {0.113233695678 0.461283992049 0.181934710386} H7 22 1
1 {} {0.1242230654 0.437357787665 0.294154079507} H8 23 1
1 {} {0.162163717797 0.415324179847 0.208356936257} H9 24 1
1 {} {0.177308666106 0.583755137208 0.112219767022} H10 25 1
1 {} {0.107560507647 0.583640900165 0.302701225812} H11 26 1
1 {} {0.379771502389 0.558526507873 0.275016106021} H12 27 1
1 {} {0.362241875058 0.597423442137 0.426040303202} H13 28 1
1 {} {0.47657846263 0.4216792862 0.418368477263} H14 29 1
1 {} {0.454668534884 0.456779960086 0.268935143864} H15 30 1
1 {} {0.346248201321 0.372274489086 0.449125754491} H16 31 1
1 {} {0.417201065609 0.387209546335 0.528701286669} H17 32 1
1 {} {0.316997453387 0.475737700795 0.563857301294} H18 33 1
1 {} {0.364643855726 0.489641953952 0.618822668614} H19 34 1
1 {} {0.497398023876 0.568756708758 0.325876030931} H20 35 1
1 {} {0.480335146492 0.575970177313 0.431873201649} H21 36 1
6 {} {0.642208881316 0.639478092743 0.481969829457} C4 37 1
14 {} {0.602717173766 0.575638905025 0.434046707644} Si6 38 1
14 {} {0.639840861318 0.726114946352 0.437104463747} Si7 39 1
8 {} {0.600447373683 0.583915918786 0.32438830108} O5 40 1
8 {} {0.622400676282 0.50088161623 0.458307836884} O6 41 1
6 {} {0.545637745534 0.581781552209 0.483101691342} C5 42 1
6 {} {0.592265765511 0.776566355518 0.481818792924} C6 43 1
8 {} {0.635519556731 0.715382019504 0.32665173795} O7 44 1
8 {} {0.687486221694 0.767471632323 0.452780026413} O8 45 1
14 {} {0.633026647188 0.423018350417 0.430414571074} Si8 46 1
7 {} {0.587692939833 0.370828223676 0.448541017817} N4 47 1
14 {} {0.568137996846 0.321622562561 0.360021805564} Si9 48 1
14 {} {0.563033458135 0.36753236519 0.555042048334} Si10 49 1
7 {} {0.598235334814 0.386284412751 0.641990330259} N5 50 1
7 {} {0.603184484969 0.258934885944 0.322763246356} N6 51 1
1 {} {0.638068325867 0.64101865544 0.555046853996} H22 52 1
1 {} {0.676268986182 0.620654302966 0.469511359076} H23 53 1
1 {} {0.612749453571 0.626280302446 0.302586907745} H24 54 1
1 {} {0.545799415223 0.571810311661 0.555214877412} H25 55 1
1 {} {0.523566602311 0.544832033088 0.451315606763} H26 56 1
1 {} {0.531196401545 0.631758516051 0.472249250905} H27 57 1
1 {} {0.591519599288 0.82700487261 0.452446763149} H28 58 1
1 {} {0.594330286061 0.782090772409 0.55474957713} H29 59 1
1 {} {0.560203708825 0.752398684845 0.466618172486} H30 60 1
1 {} {0.643571746017 0.752757874537 0.288698830722} H31 61 1
1 {} {0.687815933507 0.802522148603 0.497396404969} H32 62 1
1 {} {0.644574188642 0.417955263078 0.333685703712} H33 63 1
1 {} {0.672205357145 0.4026356299 0.485201424017} H34 64 1
1 {} {0.526365767171 0.289594278295 0.39291544411} H35 65 1
1 {} {0.559979042879 0.364479619623 0.280447278552} H36 66 1
1 {} {0.525850416558 0.416923326537 0.561220536197} H37 67 1
1 {} {0.545816039744 0.29813183494 0.566745414385} H38 68 1
1 {} {0.604817694764 0.434875378734 0.65695130871} H39 69 1
1 {} {0.625246149719 0.357173906133 0.655077984303} H40 70 1
1 {} {0.627805856481 0.269982561258 0.278516734679} H41 71 1
1 {} {0.612742238354 0.221155384019 0.364013721388} 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
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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Type string atom
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@data
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