iterations/neb0_image03_iter33.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_image03
@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 {} {0.207783754587 0.528228384192 0.314030034149} C1 1 1
14 {} {0.261611637387 0.49110915312 0.272190804851} Si1 2 1
14 {} {0.161093044897 0.536682466984 0.233061688424} Si2 3 1
8 {} {0.274137248229 0.52380768018 0.174126119081} O1 4 1
8 {} {0.301734076246 0.511532313346 0.343042661118} O2 5 1
6 {} {0.259631245913 0.397964512677 0.265422517414} C2 6 1
6 {} {0.129473164741 0.45703892647 0.215302207985} C3 7 1
8 {} {0.185563834651 0.562562286556 0.138790069085} O3 8 1
8 {} {0.125799276229 0.597784972457 0.260324407585} O4 9 1
14 {} {0.353117142175 0.540541290774 0.348517545959} Si3 10 1
7 {} {0.387842810568 0.477555182297 0.390076031935} N1 11 1
14 {} {0.442100890789 0.475784850426 0.348490717739} Si4 12 1
14 {} {0.367473570517 0.423258618827 0.47282859422} Si5 13 1
7 {} {0.338288342834 0.461049570933 0.558276701531} N2 14 1
7 {} {0.463659533879 0.555763086276 0.354068690903} N3 15 1
1 {} {0.196127541683 0.499657973428 0.37250859442} H1 16 1
1 {} {0.215634019984 0.579089575338 0.338063997998} H2 17 1
1 {} {0.248728773599 0.544461610252 0.14356340659} H3 18 1
1 {} {0.254447815942 0.374883825557 0.33117710035} H4 19 1
1 {} {0.29133556803 0.378921029262 0.238639253499} H5 20 1
1 {} {0.232854703449 0.381006808214 0.22062383855} H6 21 1
1 {} {0.102963866169 0.463326989477 0.165228346644} H7 22 1
1 {} {0.113890239328 0.439382515581 0.277496529629} H8 23 1
1 {} {0.15182006481 0.417142812702 0.191731568104} H9 24 1
1 {} {0.167000741957 0.585686489694 0.0957132341183} H10 25 1
1 {} {0.0973691171406 0.585372505209 0.286144339111} H11 26 1
1 {} {0.369569729491 0.560570108593 0.25871915259} H12 27 1
1 {} {0.351967774485 0.599313036881 0.409571982677} H13 28 1
1 {} {0.466288428142 0.423634397557 0.401373845483} H14 29 1
1 {} {0.444265656398 0.458185707091 0.251909070072} H15 30 1
1 {} {0.336039769259 0.374168507295 0.432423981188} H16 31 1
1 {} {0.406965422516 0.389027288791 0.511940228923} H17 32 1
1 {} {0.306676497977 0.477550066521 0.547102715542} H18 33 1
1 {} {0.354242906753 0.491588475814 0.602070166023} H19 34 1
1 {} {0.487111642608 0.570318165821 0.309031537596} H20 35 1
1 {} {0.469230091149 0.57794269 0.414106082396} H21 36 1
6 {} {0.652648657122 0.63777287308 0.498542072862} C4 37 1
14 {} {0.613221462213 0.573875030133 0.451016131832} Si6 38 1
14 {} {0.650220767697 0.724353548447 0.453676808634} Si7 39 1
8 {} {0.610324960103 0.582233636368 0.341286038875} O5 40 1
8 {} {0.632975768241 0.499214826082 0.474972119758} O6 41 1
6 {} {0.556306038624 0.579969557051 0.500791895664} C5 42 1
6 {} {0.602558409142 0.774760163561 0.498399585378} C6 43 1
8 {} {0.646200496563 0.713393239922 0.343138088693} O7 44 1
8 {} {0.69775750694 0.765777465417 0.469395603026} O8 45 1
14 {} {0.643342898577 0.421239293345 0.447323263641} Si8 46 1
7 {} {0.59797048007 0.368949387548 0.465163089817} N4 47 1
14 {} {0.578388655121 0.319827826196 0.376846596794} Si9 48 1
14 {} {0.573303545527 0.365632163154 0.571827720841} Si10 49 1
7 {} {0.608213024226 0.384328671106 0.657998198871} N5 50 1
7 {} {0.613342295872 0.256882453365 0.339120915389} N6 51 1
1 {} {0.648421819007 0.639164833877 0.571594992939} H22 52 1
1 {} {0.68673603828 0.619115425121 0.486072594427} H23 53 1
1 {} {0.622936192746 0.624310612214 0.319145269392} H24 54 1
1 {} {0.556292744164 0.57031564535 0.57300323666} H25 55 1
1 {} {0.53470613097 0.542487822732 0.468970375825} H26 56 1
1 {} {0.541622543392 0.629635801841 0.489266804193} H27 57 1
1 {} {0.6017658478 0.825187057648 0.468997449323} H28 58 1
1 {} {0.604601893239 0.780313660853 0.571359013301} H29 59 1
1 {} {0.570465373752 0.750623973538 0.48330829912} H30 60 1
1 {} {0.653889947809 0.750901182707 0.305139944881} H31 61 1
1 {} {0.698063318711 0.800811039386 0.514074231261} H32 62 1
1 {} {0.654797835961 0.416143858279 0.350398683464} H33 63 1
1 {} {0.68252820009 0.400844765944 0.502005903381} H34 64 1
1 {} {0.536596617787 0.287932870593 0.409620069986} H35 65 1
1 {} {0.570194286198 0.362693419732 0.297192161639} H36 66 1
1 {} {0.53595763653 0.414870171326 0.578260881516} H37 67 1
1 {} {0.556157519507 0.29597101494 0.583527678493} H38 68 1
1 {} {0.615024203897 0.433250322217 0.673610064544} H39 69 1
1 {} {0.635693327836 0.355221062347 0.671970147121} H40 70 1
1 {} {0.637846069398 0.268143804986 0.294946234117} H41 71 1
1 {} {0.622765421743 0.219260530661 0.380158170793} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end