iterations/neb0_image04_iter52.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 {} {0.210742104166 0.527737495786 0.318409682234} C1 1 1
14 {} {0.264511582264 0.490337534194 0.276803061503} Si1 2 1
14 {} {0.164080242454 0.536122711168 0.237788552629} Si2 3 1
8 {} {0.276783823597 0.521926236987 0.177923017742} O1 4 1
8 {} {0.304308856411 0.511528910783 0.347591575452} O2 5 1
6 {} {0.262542099417 0.397133425636 0.270453521185} C2 6 1
6 {} {0.132444828493 0.456484868389 0.220214519999} C3 7 1
8 {} {0.188346180171 0.562237609163 0.143489280851} O3 8 1
8 {} {0.12872651605 0.59683966989 0.265845616639} O4 9 1
14 {} {0.35583097643 0.540202793364 0.353267234286} Si3 10 1
7 {} {0.39013969624 0.476811292859 0.394486248402} N1 11 1
14 {} {0.443829798169 0.474650629836 0.350375011214} Si4 12 1
14 {} {0.370303582769 0.422646966725 0.477654936209} Si5 13 1
7 {} {0.341013962369 0.460296875976 0.563202131945} N2 14 1
7 {} {0.462777652241 0.556339893562 0.351738668135} N3 15 1
1 {} {0.199123456796 0.49926889133 0.376995577813} H1 16 1
1 {} {0.218786163038 0.578551832065 0.342402534432} H2 17 1
1 {} {0.25163384639 0.543767171518 0.147969733011} H3 18 1
1 {} {0.25724832665 0.373907188427 0.336063914983} H4 19 1
1 {} {0.294218474563 0.377995165436 0.243680864165} H5 20 1
1 {} {0.235781027171 0.380422555284 0.225489239751} H6 21 1
1 {} {0.105957806254 0.462982520925 0.170156113058} H7 22 1
1 {} {0.116795170066 0.439064248086 0.282472224562} H8 23 1
1 {} {0.154628009471 0.416369992673 0.196692761721} H9 24 1
1 {} {0.16970027303 0.585425801726 0.100441588891} H10 25 1
1 {} {0.10024464508 0.584069119228 0.291420202838} H11 26 1
1 {} {0.372329706965 0.560197762655 0.263758642494} H12 27 1
1 {} {0.354829220224 0.598854071124 0.414631242724} H13 28 1
1 {} {0.469149524911 0.424654699886 0.404710665678} H14 29 1
1 {} {0.446319417797 0.454797016556 0.254764325578} H15 30 1
1 {} {0.338886190923 0.373266262641 0.43731976462} H16 31 1
1 {} {0.409976862663 0.388458377752 0.516509162565} H17 32 1
1 {} {0.309473035761 0.476824774127 0.551786722612} H18 33 1
1 {} {0.356902229076 0.491157898217 0.606918749991} H19 34 1
1 {} {0.489190272932 0.568042802234 0.31216565725} H20 35 1
1 {} {0.46673225804 0.578481189287 0.412446466851} H21 36 1
6 {} {0.651021561501 0.638931556372 0.493739576273} C4 37 1
14 {} {0.611510423121 0.575017558076 0.448019506277} Si6 38 1
14 {} {0.647456664297 0.725181028635 0.448462515315} Si7 39 1
8 {} {0.60616107653 0.583372935854 0.338803343754} O5 40 1
8 {} {0.631081988592 0.499951830296 0.470620324946} O6 41 1
6 {} {0.555804715023 0.580806730921 0.501298309612} C5 42 1
6 {} {0.599619242305 0.775432686627 0.493201652865} C6 43 1
8 {} {0.643750604883 0.713825125595 0.338073404049} O7 44 1
8 {} {0.694824554369 0.767374058487 0.464177367497} O8 45 1
14 {} {0.640660406729 0.421690815139 0.44275484539} Si8 46 1
7 {} {0.594982287157 0.369912100421 0.460691869752} N4 47 1
14 {} {0.575480839568 0.320597127862 0.371752472007} Si9 48 1
14 {} {0.570359115951 0.365958101162 0.56693888648} Si10 49 1
7 {} {0.605554206444 0.384895071253 0.653979740391} N5 50 1
7 {} {0.610299111836 0.257807955588 0.334108950903} N6 51 1
1 {} {0.646116683798 0.639943018746 0.566616545162} H22 52 1
1 {} {0.685238483718 0.620943754436 0.481514770904} H23 53 1
1 {} {0.619467332762 0.624248573624 0.314806706045} H24 54 1
1 {} {0.555629965395 0.572914086922 0.573898392441} H25 55 1
1 {} {0.536124314758 0.540729028874 0.470317899455} H26 56 1
1 {} {0.539754999304 0.629052435661 0.486787241474} H27 57 1
1 {} {0.598835703076 0.825961880653 0.463947255111} H28 58 1
1 {} {0.601745020464 0.781063318435 0.566204897635} H29 59 1
1 {} {0.567407058904 0.751518783379 0.478419696479} H30 60 1
1 {} {0.65102699157 0.751401589088 0.299944121979} H31 61 1
1 {} {0.695140185602 0.801742351602 0.509500341943} H32 62 1
1 {} {0.651984506017 0.416822725424 0.345943993366} H33 63 1
1 {} {0.679803109571 0.401179447679 0.497708626773} H34 64 1
1 {} {0.533688080073 0.28865970712 0.404570710923} H35 65 1
1 {} {0.567227597448 0.363399458785 0.29209420616} H36 66 1
1 {} {0.532969172193 0.414904766399 0.574020847735} H37 67 1
1 {} {0.553494335424 0.296309201864 0.578525915895} H38 68 1
1 {} {0.612072549163 0.433788847964 0.668505873761} H39 69 1
1 {} {0.632729989021 0.355994550208 0.667318969051} H40 70 1
1 {} {0.634788372353 0.26859388757 0.289695689669} H41 71 1
1 {} {0.619578722991 0.219520534552 0.374803477601} 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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Criteria string {{}}
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Type string atom
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@data
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