iterations/neb0_image04_iter67.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_image04
@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 {} {0.21108008228 0.527597066643 0.318673497104} C1 1 1
14 {} {0.264603810698 0.489924909674 0.276926189492} Si1 2 1
14 {} {0.164300022177 0.536079539235 0.238234653542} Si2 3 1
8 {} {0.276994336839 0.521145825133 0.177913688767} O1 4 1
8 {} {0.304143689788 0.511772688759 0.347965180126} O2 5 1
6 {} {0.262777936626 0.396765824418 0.271160560198} C2 6 1
6 {} {0.132647749013 0.456433630154 0.220598182069} C3 7 1
8 {} {0.188427418799 0.562514478546 0.143828884707} O3 8 1
8 {} {0.128800240225 0.596640939833 0.266724806111} O4 9 1
14 {} {0.355708950823 0.540251330632 0.353357798991} Si3 10 1
7 {} {0.389936722967 0.476335286953 0.394204847326} N1 11 1
14 {} {0.443375921968 0.474260390636 0.349068857947} Si4 12 1
14 {} {0.370343961722 0.422260696835 0.478186567438} Si5 13 1
7 {} {0.341309945562 0.46031801079 0.563246878515} N2 14 1
7 {} {0.462048645032 0.556042116093 0.349001945487} N3 15 1
1 {} {0.199462946062 0.499337188465 0.377500770183} H1 16 1
1 {} {0.219195658169 0.57850125135 0.342416606377} H2 17 1
1 {} {0.251897882787 0.543231923993 0.148273212254} H3 18 1
1 {} {0.257378820869 0.373658640306 0.336778420402} H4 19 1
1 {} {0.294424788519 0.377590319573 0.244399290018} H5 20 1
1 {} {0.236036497384 0.380160741487 0.22611863904} H6 21 1
1 {} {0.106161818025 0.462931149273 0.170516047337} H7 22 1
1 {} {0.11700413831 0.439169244946 0.282969659378} H8 23 1
1 {} {0.154796749523 0.416208855764 0.197222892519} H9 24 1
1 {} {0.169836117597 0.585528376985 0.101035145283} H10 25 1
1 {} {0.100547354874 0.583548555529 0.292135352466} H11 26 1
1 {} {0.372237702594 0.560497070633 0.263637047253} H12 27 1
1 {} {0.355044790449 0.598615815558 0.415373664837} H13 28 1
1 {} {0.4697773514 0.425391696568 0.4041510146} H14 29 1
1 {} {0.445350023761 0.452327544585 0.254095046542} H15 30 1
1 {} {0.339063912749 0.372855484777 0.438266649038} H16 31 1
1 {} {0.410079696264 0.388677128618 0.516716000319} H17 32 1
1 {} {0.30960802822 0.476409933653 0.55206263089} H18 33 1
1 {} {0.357060324685 0.490933534164 0.607109327066} H19 34 1
1 {} {0.489031870272 0.568051758074 0.310768874688} H20 35 1
1 {} {0.463800561594 0.580079580922 0.408478658771} H21 36 1
6 {} {0.651773356763 0.639528389302 0.493522192538} C4 37 1
14 {} {0.611969933325 0.575096698231 0.44877135854} Si6 38 1
14 {} {0.647621636418 0.725826334231 0.447738336212} Si7 39 1
8 {} {0.605277887864 0.583586302562 0.339826558142} O5 40 1
8 {} {0.631920783412 0.500042206144 0.470531594555} O6 41 1
6 {} {0.55635395408 0.580434364144 0.503402050008} C5 42 1
6 {} {0.599505387841 0.775438011335 0.492388215167} C6 43 1
8 {} {0.643794096286 0.713921395699 0.337644794384} O7 44 1
8 {} {0.694594162503 0.76856775551 0.463077066901} O8 45 1
14 {} {0.640716920356 0.421648501579 0.442424781361} Si8 46 1
7 {} {0.59482479549 0.370412508885 0.460115239292} N4 47 1
14 {} {0.575118898395 0.321132144565 0.371330167371} Si9 48 1
14 {} {0.570324112963 0.365968547701 0.566635018886} Si10 49 1
7 {} {0.60529701889 0.385049703174 0.653464777418} N5 50 1
7 {} {0.609903462188 0.258078682658 0.333679185986} N6 51 1
1 {} {0.647210753225 0.640882099558 0.566467387774} H22 52 1
1 {} {0.686175287636 0.622236947951 0.481547633328} H23 53 1
1 {} {0.618682689514 0.624207808977 0.315038028611} H24 54 1
1 {} {0.557497840333 0.574194831745 0.576266548582} H25 55 1
1 {} {0.536145142909 0.539470909764 0.47571106002} H26 56 1
1 {} {0.539671979185 0.62792731021 0.488050534827} H27 57 1
1 {} {0.598663559522 0.82594936889 0.463108143538} H28 58 1
1 {} {0.601659762572 0.781152794755 0.565333517801} H29 59 1
1 {} {0.567317657404 0.751513909006 0.477617791868} H30 60 1
1 {} {0.650833642083 0.751490574597 0.299117847074} H31 61 1
1 {} {0.694904834922 0.802577514115 0.509566488071} H32 62 1
1 {} {0.651894198813 0.416739959261 0.34569937345} H33 63 1
1 {} {0.679615828558 0.400537519818 0.497350814566} H34 64 1
1 {} {0.533450566913 0.289088098273 0.404229308351} H35 65 1
1 {} {0.566996750646 0.36379641088 0.291776960419} H36 66 1
1 {} {0.532571573756 0.414530539009 0.57375510816} H37 67 1
1 {} {0.553523791423 0.296071524041 0.578015011473} H38 68 1
1 {} {0.611763211681 0.433697194655 0.668043847326} H39 69 1
1 {} {0.632489110802 0.356289604292 0.666969589802} H40 70 1
1 {} {0.634364206211 0.268707854479 0.288711237654} H41 71 1
1 {} {0.618952532401 0.219460048766 0.373763080317} 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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@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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Table string {{}}
Type string atom
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@data
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