iterations/neb0_image09_iter50.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_image09
@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 {} {0.225623249441 0.52487978121 0.343982041658} C1 1 1
14 {} {0.278434384839 0.487466607554 0.301773461692} Si1 2 1
14 {} {0.17958943985 0.533470067469 0.263561658456} Si2 3 1
8 {} {0.292666126211 0.519023106874 0.203726230123} O1 4 1
8 {} {0.31435705866 0.512816150679 0.378592650384} O2 5 1
6 {} {0.278689327026 0.39411816668 0.296492581189} C2 6 1
6 {} {0.148590444958 0.453531989184 0.245861693926} C3 7 1
8 {} {0.204487027229 0.56052333859 0.170339366447} O3 8 1
8 {} {0.144337577823 0.593920853384 0.291729438637} O4 9 1
14 {} {0.367457748139 0.533249030998 0.379155207252} Si3 10 1
7 {} {0.398256394079 0.465007716541 0.408795558773} N1 11 1
14 {} {0.444078862502 0.460610781705 0.340119642447} Si4 12 1
14 {} {0.384071969359 0.418920215776 0.501542603316} Si5 13 1
7 {} {0.356527967714 0.455991169895 0.590971832378} N2 14 1
7 {} {0.443612426355 0.554238860576 0.311775450856} N3 15 1
1 {} {0.21510201717 0.496190541924 0.403077917228} H1 16 1
1 {} {0.234911949611 0.575316716572 0.368193619321} H2 17 1
1 {} {0.267663330495 0.541093590333 0.173530585076} H3 18 1
1 {} {0.273447003818 0.371299372515 0.362259191159} H4 19 1
1 {} {0.310469823161 0.37536354863 0.269791803181} H5 20 1
1 {} {0.252020159037 0.377433863882 0.251591011135} H6 21 1
1 {} {0.122039183083 0.459859076269 0.195959698383} H7 22 1
1 {} {0.13298302604 0.436264059294 0.3081968875} H8 23 1
1 {} {0.170740769493 0.413317862427 0.222538568852} H9 24 1
1 {} {0.185606137799 0.582662725079 0.126566734975} H10 25 1
1 {} {0.116079875422 0.580658921324 0.318058898054} H11 26 1
1 {} {0.381125796451 0.555132079464 0.281518853459} H12 27 1
1 {} {0.372095338095 0.594414033017 0.439397735813} H13 28 1
1 {} {0.483037250024 0.445134623933 0.408364331041} H14 29 1
1 {} {0.452979361921 0.420440344881 0.261242675982} H15 30 1
1 {} {0.351917408028 0.363237472887 0.470233398071} H16 31 1
1 {} {0.424990023548 0.38541439465 0.542243369756} H17 32 1
1 {} {0.325558120098 0.474784602103 0.580594046367} H18 33 1
1 {} {0.372277228844 0.488018651686 0.633198929666} H19 34 1
1 {} {0.477165286121 0.570046675967 0.307165775225} H20 35 1
1 {} {0.412629021577 0.598762797514 0.366072791779} H21 36 1
6 {} {0.653049449021 0.643224177823 0.469235654191} C4 37 1
14 {} {0.610933601101 0.580983336445 0.434269867207} Si6 38 1
14 {} {0.636576836797 0.729117422762 0.421556136135} Si7 39 1
8 {} {0.586887408041 0.59109622594 0.34181243215} O5 40 1
8 {} {0.625540939561 0.502965360653 0.444482745225} O6 41 1
6 {} {0.561097878067 0.581330662109 0.522264786958} C5 42 1
6 {} {0.584735501885 0.776300400648 0.467134740253} C6 43 1
8 {} {0.628260907993 0.71855742424 0.312259640842} O7 44 1
8 {} {0.681456842077 0.781313986274 0.43236310849} O8 45 1
14 {} {0.626477140291 0.425497172673 0.4175798168} Si8 46 1
7 {} {0.579436096153 0.373093121042 0.434500855206} N4 47 1
14 {} {0.559917230895 0.323405299526 0.347028952716} Si9 48 1
14 {} {0.555918228323 0.367853627564 0.544135460824} Si10 49 1
7 {} {0.592315877876 0.386671877599 0.628561193652} N5 50 1
7 {} {0.594164704951 0.260332884409 0.307769411747} N6 51 1
1 {} {0.641206577617 0.646358960118 0.538135515906} H22 52 1
1 {} {0.690502603867 0.64011721351 0.4662019775} H23 53 1
1 {} {0.597395492367 0.623696821923 0.296283610314} H24 54 1
1 {} {0.570869423234 0.601904983735 0.592051614679} H25 55 1
1 {} {0.558258705886 0.525702900111 0.512652182365} H26 56 1
1 {} {0.535959335459 0.608602991406 0.488763899886} H27 57 1
1 {} {0.583230036617 0.82752600938 0.437550018131} H28 58 1
1 {} {0.586051228227 0.783331413981 0.540299866502} H29 59 1
1 {} {0.55197559494 0.753195772979 0.451693605092} H30 60 1
1 {} {0.634315093627 0.754846325278 0.270292707165} H31 61 1
1 {} {0.680220348309 0.810143512935 0.485717286694} H32 62 1
1 {} {0.6360334663 0.417256834047 0.317874345268} H33 63 1
1 {} {0.665458688979 0.400176954718 0.471575963534} H34 64 1
1 {} {0.517617385393 0.290416337832 0.379194782811} H35 65 1
1 {} {0.551176718039 0.366308826886 0.267106693141} H36 66 1
1 {} {0.519637751494 0.418480179194 0.558469628149} H37 67 1
1 {} {0.537445614047 0.298602060852 0.552993762438} H38 68 1
1 {} {0.596325584645 0.434533036614 0.644239133911} H39 69 1
1 {} {0.619159225259 0.358762762839 0.644053494318} H40 70 1
1 {} {0.618802571241 0.271276242314 0.263552266521} H41 71 1
1 {} {0.603649676062 0.221706190023 0.347934642661} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@end
@data
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