iterations/neb0_image02_iter38.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 {} {0.205126137074 0.5289442862 0.309659511246} C1 1 1
14 {} {0.258973707793 0.491696838103 0.268245081997} Si1 2 1
14 {} {0.158336295521 0.537157262011 0.228894975311} Si2 3 1
8 {} {0.271496129625 0.524010083904 0.169925750985} O1 4 1
8 {} {0.2992541705 0.511930773178 0.33873430296} O2 5 1
6 {} {0.257004274825 0.398542852707 0.261411127284} C2 6 1
6 {} {0.126772800242 0.457449507243 0.211212210064} C3 7 1
8 {} {0.182645586477 0.562683929468 0.134346104418} O3 8 1
8 {} {0.123118978544 0.598233209815 0.256552384923} O4 9 1
14 {} {0.350613700652 0.54114329773 0.344374313607} Si3 10 1
7 {} {0.385417969654 0.478300653563 0.385982115176} N1 11 1
14 {} {0.439607572158 0.476092369745 0.344326814369} Si4 12 1
14 {} {0.365123764282 0.423939983084 0.468801893093} Si5 13 1
7 {} {0.335626464747 0.46127089786 0.554101837305} N2 14 1
7 {} {0.461599820402 0.555765457583 0.350350029183} N3 15 1
1 {} {0.193538709952 0.500296742503 0.368086779896} H1 16 1
1 {} {0.213125190434 0.579775363872 0.333575134347} H2 17 1
1 {} {0.246294320189 0.544931467803 0.139154844365} H3 18 1
1 {} {0.251789937785 0.375152269026 0.326935459493} H4 19 1
1 {} {0.288688413359 0.379328288243 0.234736094553} H5 20 1
1 {} {0.230242318721 0.381665890898 0.216555314788} H6 21 1
1 {} {0.100344143994 0.463901368004 0.160979820656} H7 22 1
1 {} {0.111131304323 0.439811688338 0.273357464984} H8 23 1
1 {} {0.149171327367 0.417602060522 0.187612611236} H9 24 1
1 {} {0.164129942929 0.586235507258 0.0915438502135} H10 25 1
1 {} {0.0946795527155 0.585714511076 0.282313580522} H11 26 1
1 {} {0.367018855771 0.561192480267 0.25478201664} H12 27 1
1 {} {0.349406934422 0.599798794771 0.405319308131} H13 28 1
1 {} {0.463595173664 0.423767233477 0.396886230163} H14 29 1
1 {} {0.441705147583 0.45866456919 0.247816703354} H15 30 1
1 {} {0.333721702604 0.374820994594 0.428177938541} H16 31 1
1 {} {0.404575362013 0.389489040573 0.507731751533} H17 32 1
1 {} {0.304079535146 0.477782528842 0.542624329766} H18 33 1
1 {} {0.351419049327 0.492210324282 0.597789414264} H19 34 1
1 {} {0.484730144282 0.570807811736 0.304912163008} H20 35 1
1 {} {0.467107999411 0.578407751574 0.409973065234} H21 36 1
6 {} {0.655202998578 0.637292705769 0.502620828341} C4 37 1
14 {} {0.615683858794 0.573308416678 0.455430803556} Si6 38 1
14 {} {0.652639928213 0.723906796141 0.457900780285} Si7 39 1
8 {} {0.612678674208 0.581793915896 0.345786452313} O5 40 1
8 {} {0.635720056421 0.498760098022 0.479268077563} O6 41 1
6 {} {0.558734416215 0.579401395417 0.505249880715} C5 42 1
6 {} {0.605106993423 0.774456370055 0.502850851831} C6 43 1
8 {} {0.648391032641 0.712970318854 0.347359762048} O7 44 1
8 {} {0.700155157308 0.765654512615 0.473032872956} O8 45 1
14 {} {0.64605623415 0.42080837783 0.451644125189} Si8 46 1
7 {} {0.600802286783 0.368421917925 0.469265604141} N4 47 1
14 {} {0.581310908742 0.319325298522 0.380857584067} Si9 48 1
14 {} {0.575867868207 0.364881460818 0.575128410556} Si10 49 1
7 {} {0.611430824378 0.384033214043 0.662008157904} N5 50 1
7 {} {0.615670518859 0.256343525451 0.342631983204} N6 51 1
1 {} {0.651152296745 0.638680386573 0.575690163423} H22 52 1
1 {} {0.689354800674 0.618953857442 0.490012354233} H23 53 1
1 {} {0.62544301354 0.623740812951 0.323477387083} H24 54 1
1 {} {0.558490831597 0.56993297197 0.577495738851} H25 55 1
1 {} {0.537073621622 0.542026970579 0.473342769204} H26 56 1
1 {} {0.544060459015 0.629074620567 0.493486602122} H27 57 1
1 {} {0.604361691429 0.824806279429 0.473172891642} H28 58 1
1 {} {0.607127137131 0.780071787707 0.575813982839} H29 59 1
1 {} {0.573019007949 0.750352387748 0.487699304729} H30 60 1
1 {} {0.656535339112 0.75030858364 0.309322373695} H31 61 1
1 {} {0.700614380044 0.800318113768 0.518032811794} H32 62 1
1 {} {0.657447251489 0.415685064105 0.354545241276} H33 63 1
1 {} {0.685272283135 0.400444822175 0.506450404668} H34 64 1
1 {} {0.539332739792 0.287889428691 0.41380605936} H35 65 1
1 {} {0.572945140046 0.362414779721 0.30131895771} H36 66 1
1 {} {0.53854232638 0.413948455278 0.582766546901} H37 67 1
1 {} {0.559027050102 0.295175401984 0.587802250333} H38 68 1
1 {} {0.617452909046 0.432654092672 0.677729347656} H39 69 1
1 {} {0.638209362248 0.354921035143 0.67635692254} H40 70 1
1 {} {0.640354815902 0.267556136336 0.298765685932} H41 71 1
1 {} {0.625197221645 0.218470487859 0.383901862144} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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