iterations/neb0_image08_iter32.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_image08
@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 {} {0.22172982281 0.525653078566 0.336773539908} C1 1 1
14 {} {0.275484214827 0.488572828257 0.294832103206} Si1 2 1
14 {} {0.17511889537 0.534170244481 0.255859341666} Si2 3 1
8 {} {0.28817187138 0.521308235287 0.196860172659} O1 4 1
8 {} {0.314887241274 0.509745912766 0.366422580628} O2 5 1
6 {} {0.27374054354 0.3953882627 0.288142501082} C2 6 1
6 {} {0.143563681112 0.454477667464 0.238056672337} C3 7 1
8 {} {0.199599784122 0.560419303675 0.161676819474} O3 8 1
8 {} {0.139690252146 0.595053471786 0.283130980926} O4 9 1
14 {} {0.366512505598 0.53791481762 0.370427154612} Si3 10 1
7 {} {0.400190674508 0.473275737707 0.411077853918} N1 11 1
14 {} {0.452448642241 0.471468509549 0.362385952264} Si4 12 1
14 {} {0.380891885204 0.420116389838 0.496362377738} Si5 13 1
7 {} {0.352158351281 0.458276503168 0.581821462464} N2 14 1
7 {} {0.465274494309 0.556817110891 0.356930274926} N3 15 1
1 {} {0.210159759452 0.497069222764 0.395303171635} H1 16 1
1 {} {0.229707370678 0.576476305833 0.360879166083} H2 17 1
1 {} {0.262789840529 0.541856861804 0.166317287159} H3 18 1
1 {} {0.268532226863 0.37233311964 0.353900093698} H4 19 1
1 {} {0.305433847676 0.376317253033 0.261358465721} H5 20 1
1 {} {0.246961970054 0.378434008135 0.243373878015} H6 21 1
1 {} {0.117028914771 0.460725017004 0.188057112409} H7 22 1
1 {} {0.127986197675 0.436831751205 0.300288560269} H8 23 1
1 {} {0.165870840492 0.41451207144 0.214520014516} H9 24 1
1 {} {0.18098978934 0.583121873186 0.118443410821} H10 25 1
1 {} {0.111352792199 0.582586830983 0.309026749252} H11 26 1
1 {} {0.38279656212 0.557593163928 0.280500541197} H12 27 1
1 {} {0.366206667206 0.596767924982 0.432351985176} H13 28 1
1 {} {0.480040158021 0.425884157754 0.42034020828} H14 29 1
1 {} {0.456769139378 0.448405891441 0.268549102247} H15 30 1
1 {} {0.349473027537 0.370321331944 0.455933899046} H16 31 1
1 {} {0.421051075391 0.386456693867 0.534764636205} H17 32 1
1 {} {0.320593565955 0.475239058428 0.57019115755} H18 33 1
1 {} {0.368204241379 0.489190303716 0.625303847791} H19 34 1
1 {} {0.495597944649 0.565683042557 0.324922119567} H20 35 1
1 {} {0.464043989459 0.579193741137 0.41827179124} H21 36 1
6 {} {0.642845785103 0.641807583959 0.476007947646} C4 37 1
14 {} {0.603287000936 0.578189165239 0.433258212159} Si6 38 1
14 {} {0.636896066152 0.727789582913 0.430482635942} Si7 39 1
8 {} {0.59519306477 0.585687252185 0.324113381006} O5 40 1
8 {} {0.620592728176 0.501388018663 0.451884487854} O6 41 1
6 {} {0.549409500012 0.584066443655 0.492163931706} C5 42 1
6 {} {0.588590459336 0.777074482036 0.475573279897} C6 43 1
8 {} {0.63212522564 0.715953609974 0.320337310337} O7 44 1
8 {} {0.684143870259 0.769652252483 0.445863877209} O8 45 1
14 {} {0.629594989219 0.423201830119 0.424571981292} Si8 46 1
7 {} {0.583890734583 0.371411921887 0.442536074372} N4 47 1
14 {} {0.564439912767 0.322082367674 0.354171842774} Si9 48 1
14 {} {0.559310903787 0.368037854655 0.549314610761} Si10 49 1
7 {} {0.594903898715 0.386741984645 0.635605095482} N5 50 1
7 {} {0.599154595906 0.259448062436 0.31623164807} N6 51 1
1 {} {0.635411540875 0.641776982806 0.548100286726} H22 52 1
1 {} {0.677280079906 0.624039594377 0.464632881594} H23 53 1
1 {} {0.607761106998 0.626107099532 0.297283377287} H24 54 1
1 {} {0.549307460908 0.578815277169 0.565591042838} H25 55 1
1 {} {0.534687432693 0.538458753278 0.4617404419} H26 56 1
1 {} {0.530864698638 0.628633153692 0.472206572505} H27 57 1
1 {} {0.587801325717 0.827541398843 0.446156169284} H28 58 1
1 {} {0.590594010597 0.782809413438 0.548466768546} H29 59 1
1 {} {0.556431593667 0.753148422931 0.460404438048} H30 60 1
1 {} {0.639706602618 0.753404114048 0.282035393937} H31 61 1
1 {} {0.68415034311 0.804010886762 0.491529697583} H32 62 1
1 {} {0.640806700112 0.418454453821 0.327216660824} H33 63 1
1 {} {0.668747560073 0.402978263985 0.479374211136} H34 64 1
1 {} {0.522562607147 0.290191175869 0.386974753791} H35 65 1
1 {} {0.556145381357 0.365304729252 0.274425602396} H36 66 1
1 {} {0.522498886246 0.417530347584 0.557417030021} H37 67 1
1 {} {0.542016299097 0.298504563251 0.560730178683} H38 68 1
1 {} {0.600924884247 0.435485924477 0.651046769} H39 69 1
1 {} {0.621848739608 0.357719097564 0.6494658888} H40 70 1
1 {} {0.623877374549 0.270595851777 0.27224422433} H41 71 1
1 {} {0.608821713738 0.221603330095 0.35729243133} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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