iterations/neb0_image04_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_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 {} {0.210732571589 0.527728871544 0.318371462738} C1 1 1
14 {} {0.264523827723 0.490337850812 0.276787740582} Si1 2 1
14 {} {0.164078259793 0.536132020309 0.237817453608} Si2 3 1
8 {} {0.276799849976 0.521951646325 0.17790200646} O1 4 1
8 {} {0.304288285858 0.511540172218 0.347603053217} O2 5 1
6 {} {0.262544214148 0.397097509889 0.270459303888} C2 6 1
6 {} {0.132447234637 0.456482390812 0.220194801945} C3 7 1
8 {} {0.188335085839 0.562231181582 0.143502969196} O3 8 1
8 {} {0.128721498845 0.596873323865 0.265819675614} O4 9 1
14 {} {0.355846791312 0.540163591424 0.353258778094} Si3 10 1
7 {} {0.39011573173 0.476816256987 0.394429849725} N1 11 1
14 {} {0.443899330466 0.47468304248 0.35034539133} Si4 12 1
14 {} {0.370311798533 0.422665263718 0.477615132611} Si5 13 1
7 {} {0.341008274714 0.460294462301 0.563208908372} N2 14 1
7 {} {0.462876963907 0.556391813852 0.351803140936} N3 15 1
1 {} {0.199118176857 0.499276483702 0.377021161616} H1 16 1
1 {} {0.218776073396 0.578545312525 0.342406461169} H2 17 1
1 {} {0.251626531758 0.543752868854 0.147983231138} H3 18 1
1 {} {0.257238790018 0.373912830408 0.336087907743} H4 19 1
1 {} {0.294211781766 0.378009726853 0.243663245318} H5 20 1
1 {} {0.235773738512 0.380414638302 0.225469794002} H6 21 1
1 {} {0.105953618609 0.462974733985 0.1701548347} H7 22 1
1 {} {0.116793164037 0.439066388091 0.282460839067} H8 23 1
1 {} {0.154620222245 0.416363598226 0.196686681317} H9 24 1
1 {} {0.169692699562 0.585433803231 0.100421012416} H10 25 1
1 {} {0.100235985256 0.584058844539 0.29141764499} H11 26 1
1 {} {0.372322541399 0.560202176943 0.263720320187} H12 27 1
1 {} {0.354817272778 0.598864742016 0.414646395012} H13 28 1
1 {} {0.46913509811 0.424676342464 0.404670345397} H14 29 1
1 {} {0.44628090621 0.454742864302 0.254747115956} H15 30 1
1 {} {0.338860399726 0.373227301923 0.437319008934} H16 31 1
1 {} {0.409967897106 0.388459647777 0.516526513029} H17 32 1
1 {} {0.309463546829 0.476821846259 0.551780428638} H18 33 1
1 {} {0.356905072879 0.491168192658 0.606936729218} H19 34 1
1 {} {0.489162446774 0.568006254445 0.312088861692} H20 35 1
1 {} {0.4667397538 0.578521444789 0.412595918504} H21 36 1
6 {} {0.651063359396 0.638962804848 0.49378058473} C4 37 1
14 {} {0.611465994665 0.575042954845 0.447958082197} Si6 38 1
14 {} {0.647434374083 0.725137213074 0.448422700209} Si7 39 1
8 {} {0.606186503194 0.583396797635 0.338932683486} O5 40 1
8 {} {0.631106555646 0.499919446958 0.47063655207} O6 41 1
6 {} {0.555751992002 0.58083903654 0.501094195851} C5 42 1
6 {} {0.599621154997 0.775397288061 0.493199135036} C6 43 1
8 {} {0.643747070621 0.713852185366 0.338099095143} O7 44 1
8 {} {0.694872316142 0.767406358708 0.464173540387} O8 45 1
14 {} {0.640671150448 0.421697819102 0.442705093868} Si8 46 1
7 {} {0.594970795581 0.369913264486 0.460784696256} N4 47 1
14 {} {0.575487601457 0.320596520579 0.371714830308} Si9 48 1
14 {} {0.570367780792 0.365941001165 0.566859641552} Si10 49 1
7 {} {0.605561426125 0.384895647206 0.654003646733} N5 50 1
7 {} {0.610301016356 0.257829087477 0.334123779728} N6 51 1
1 {} {0.646137826142 0.639956394721 0.566617885634} H22 52 1
1 {} {0.685292059342 0.620961021466 0.481535594935} H23 53 1
1 {} {0.619447968056 0.624208474733 0.314849039418} H24 54 1
1 {} {0.555675492913 0.572928116353 0.573933933557} H25 55 1
1 {} {0.535959954895 0.540706086099 0.470288592921} H26 56 1
1 {} {0.539763945872 0.628969211009 0.486827070768} H27 57 1
1 {} {0.59884045772 0.825980328049 0.46395315343} H28 58 1
1 {} {0.60175662395 0.78106548053 0.566196374306} H29 59 1
1 {} {0.567411373199 0.751512175605 0.478417675244} H30 60 1
1 {} {0.651028302499 0.751388318544 0.299957059039} H31 61 1
1 {} {0.695143243939 0.801765334723 0.509534458264} H32 62 1
1 {} {0.651992178653 0.41681319265 0.345961973204} H33 63 1
1 {} {0.67980434016 0.401162206576 0.497716850191} H34 64 1
1 {} {0.533683343937 0.288651692807 0.404598070262} H35 65 1
1 {} {0.567233948434 0.363410615713 0.29209396467} H36 66 1
1 {} {0.532987085417 0.414883833942 0.574018813536} H37 67 1
1 {} {0.553500719824 0.296331590329 0.578533748978} H38 68 1
1 {} {0.612073135045 0.433816195224 0.668523041254} H39 69 1
1 {} {0.632734973324 0.355974712126 0.667316369306} H40 70 1
1 {} {0.634788263174 0.268582245488 0.289720810968} H41 71 1
1 {} {0.619588031327 0.219518797759 0.374801303037} 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
Key int 0
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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