iterations/neb0_image02_iter65.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_image02
@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 {} {0.205458186716 0.529000947762 0.309391989632} C1 1 1
14 {} {0.259127313145 0.491293247806 0.268059850505} Si1 2 1
14 {} {0.158410385933 0.537078444999 0.229111645194} Si2 3 1
8 {} {0.27162765446 0.522762232258 0.169274347028} O1 4 1
8 {} {0.299484222164 0.512168896569 0.338578962847} O2 5 1
6 {} {0.25694874122 0.398201975735 0.262064022122} C2 6 1
6 {} {0.126700648784 0.457483868502 0.211540408513} C3 7 1
8 {} {0.182367350338 0.562796320409 0.134226698231} O3 8 1
8 {} {0.123247526249 0.598035457764 0.257783691167} O4 9 1
14 {} {0.350690715112 0.541217780357 0.344762333521} Si3 10 1
7 {} {0.385601740332 0.478475688287 0.386431209627} N1 11 1
14 {} {0.439650065595 0.475796520101 0.343915981686} Si4 12 1
14 {} {0.365384599972 0.423882790141 0.46896589814} Si5 13 1
7 {} {0.335720114309 0.461094276087 0.554096090153} N2 14 1
7 {} {0.461841946448 0.555382292031 0.349118232573} N3 15 1
1 {} {0.193774513005 0.500938129814 0.368292369398} H1 16 1
1 {} {0.213298701283 0.579983168855 0.332989511647} H2 17 1
1 {} {0.246520567828 0.54439414079 0.139130554601} H3 18 1
1 {} {0.251499532777 0.374841824744 0.327550826535} H4 19 1
1 {} {0.288584390824 0.378959428841 0.235348051218} H5 20 1
1 {} {0.230195636138 0.381641334733 0.216915875802} H6 21 1
1 {} {0.100397123633 0.464130079639 0.161099443345} H7 22 1
1 {} {0.110841163211 0.439878345011 0.273451371228} H8 23 1
1 {} {0.148964009678 0.417489202482 0.188013343565} H9 24 1
1 {} {0.163681363905 0.586401410196 0.0918151270349} H10 25 1
1 {} {0.0947744123559 0.585236801297 0.283081320946} H11 26 1
1 {} {0.367411409959 0.561747300472 0.255309389558} H12 27 1
1 {} {0.349353185218 0.599887462055 0.406116742594} H13 28 1
1 {} {0.463661546699 0.423170072159 0.396129338004} H14 29 1
1 {} {0.441401092642 0.457858328148 0.247338803425} H15 30 1
1 {} {0.334188772171 0.37469124855 0.428034137139} H16 31 1
1 {} {0.40491539419 0.389780930859 0.50795737256} H17 32 1
1 {} {0.304062102077 0.476946527549 0.541995291432} H18 33 1
1 {} {0.351078028715 0.492454897594 0.597810710347} H19 34 1
1 {} {0.485284044022 0.570061599816 0.30426050987} H20 35 1
1 {} {0.466527872642 0.578469973135 0.408797516105} H21 36 1
6 {} {0.655421330211 0.637862548085 0.502564068125} C4 37 1
14 {} {0.615791710232 0.573451738673 0.456398156591} Si6 38 1
14 {} {0.65248848526 0.724404223174 0.457573534252} Si7 39 1
8 {} {0.611693505024 0.582047939903 0.346812318908} O5 40 1
8 {} {0.636049600966 0.499027852597 0.479401615394} O6 41 1
6 {} {0.558918259812 0.579256417411 0.506745331234} C5 42 1
6 {} {0.60491124503 0.774801412446 0.502605974005} C6 43 1
8 {} {0.648117115997 0.713126329026 0.347138897777} O7 44 1
8 {} {0.699905508691 0.76649950494 0.472044569407} O8 45 1
14 {} {0.646338416063 0.421064271888 0.451770001994} Si8 46 1
7 {} {0.600914327787 0.368360506278 0.468641259286} N4 47 1
14 {} {0.580987176118 0.319927959221 0.380389323355} Si9 48 1
14 {} {0.576431353253 0.364554874266 0.575994492131} Si10 49 1
7 {} {0.611207308144 0.384086143625 0.660996146339} N5 50 1
7 {} {0.615189629875 0.256171635717 0.341417947349} N6 51 1
1 {} {0.651631803799 0.639113887266 0.57568672726} H22 52 1
1 {} {0.689601772582 0.619719944839 0.489267492942} H23 53 1
1 {} {0.624880358607 0.623514375854 0.32378630479} H24 54 1
1 {} {0.558777113832 0.570575923562 0.579214923074} H25 55 1
1 {} {0.537519209844 0.541167765118 0.475590800377} H26 56 1
1 {} {0.543976622105 0.628533223477 0.493904758348} H27 57 1
1 {} {0.604199802361 0.825173310995 0.473032485653} H28 58 1
1 {} {0.60712307769 0.780574426594 0.575493771451} H29 59 1
1 {} {0.572759996859 0.75076811491 0.487894005731} H30 60 1
1 {} {0.656590707976 0.750166649122 0.308896310726} H31 61 1
1 {} {0.700448142211 0.800753771978 0.517717320064} H32 62 1
1 {} {0.657642235201 0.415880653452 0.354841980128} H33 63 1
1 {} {0.685437002455 0.400647093652 0.506450518234} H34 64 1
1 {} {0.539178921833 0.288642342929 0.413820591246} H35 65 1
1 {} {0.573095313708 0.363121968873 0.300967907967} H36 66 1
1 {} {0.538358629956 0.412641235996 0.582642651345} H37 67 1
1 {} {0.559629946585 0.294524104051 0.587417072958} H38 68 1
1 {} {0.617161523165 0.433043407845 0.677839438383} H39 69 1
1 {} {0.63848453069 0.355227188895 0.676671852374} H40 70 1
1 {} {0.639797873305 0.267256836957 0.297520203252} H41 71 1
1 {} {0.6243423104 0.217980382146 0.381898633059} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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