iterations/neb0_image03_iter25.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 {} {0.207716779626 0.528229184011 0.314039312208} C1 1 1
14 {} {0.261635035803 0.491208398054 0.272248952268} Si1 2 1
14 {} {0.161035335895 0.536700284475 0.233044568856} Si2 3 1
8 {} {0.274164165162 0.524145588058 0.174303621393} O1 4 1
8 {} {0.301613047665 0.511496853967 0.343069492623} O2 5 1
6 {} {0.259628647575 0.398035481519 0.265279036514} C2 6 1
6 {} {0.129447802861 0.457022654005 0.215284986648} C3 7 1
8 {} {0.185526949312 0.562548616136 0.138763994686} O3 8 1
8 {} {0.125712460519 0.597840286537 0.260108399933} O4 9 1
14 {} {0.353118582225 0.540465900393 0.348387309566} Si3 10 1
7 {} {0.387818760549 0.477524823709 0.390017326377} N1 11 1
14 {} {0.442152710671 0.475887510617 0.348805661646} Si4 12 1
14 {} {0.367440300413 0.423345989579 0.472756579979} Si5 13 1
7 {} {0.338292228515 0.461087607196 0.55814224909} N2 14 1
7 {} {0.463927446437 0.555732726712 0.3546588391} N3 15 1
1 {} {0.196088829114 0.499633620072 0.372501832508} H1 16 1
1 {} {0.21556568937 0.579082750074 0.338143064053} H2 17 1
1 {} {0.248700048394 0.544473573408 0.143616638884} H3 18 1
1 {} {0.25447302524 0.375004998114 0.331090862885} H4 19 1
1 {} {0.291352666414 0.379003183081 0.238510330203} H5 20 1
1 {} {0.232863353971 0.380989260295 0.220545426114} H6 21 1
1 {} {0.102940289 0.463254724978 0.16523185039} H7 22 1
1 {} {0.113899548681 0.439314391163 0.277480122458} H8 23 1
1 {} {0.151840816282 0.417186011864 0.191694590788} H9 24 1
1 {} {0.166997491768 0.585661465864 0.095624505357} H10 25 1
1 {} {0.0973029224717 0.585461759575 0.286071523485} H11 26 1
1 {} {0.369504566901 0.560489737182 0.25853150362} H12 27 1
1 {} {0.35195105115 0.599336974289 0.409451440165} H13 28 1
1 {} {0.466274711728 0.423601285068 0.401536111665} H14 29 1
1 {} {0.444328416285 0.458454834641 0.252045354054} H15 30 1
1 {} {0.335991467482 0.37417852636 0.432420469254} H16 31 1
1 {} {0.406930812492 0.389059263467 0.511961052472} H17 32 1
1 {} {0.306691036796 0.477600894301 0.547143089819} H18 33 1
1 {} {0.354285253928 0.491570970555 0.602097587369} H19 34 1
1 {} {0.487101535232 0.570508496432 0.309147068366} H20 35 1
1 {} {0.469658570196 0.57788807876 0.414627288079} H21 36 1
6 {} {0.652570599157 0.637652210562 0.498606209833} C4 37 1
14 {} {0.61311245977 0.573850789848 0.450811864281} Si6 38 1
14 {} {0.65017571291 0.724295379545 0.45373864671} Si7 39 1
8 {} {0.610548791301 0.582119077333 0.341168662163} O5 40 1
8 {} {0.632851500242 0.499075303336 0.47502887222} O6 41 1
6 {} {0.556141032218 0.579911525699 0.500322277548} C5 42 1
6 {} {0.602575539558 0.774716478739 0.49848276793} C6 43 1
8 {} {0.646028389396 0.713424315543 0.343247430114} O7 44 1
8 {} {0.69777273581 0.765670895165 0.469453726276} O8 45 1
14 {} {0.643323679028 0.42115332745 0.447103340282} Si8 46 1
7 {} {0.598022466968 0.369026502611 0.465469119043} N4 47 1
14 {} {0.578439749978 0.319657969636 0.37662988748} Si9 48 1
14 {} {0.573176353721 0.365529739716 0.571370193305} Si10 49 1
7 {} {0.608667346382 0.38445634241 0.658737982722} N5 50 1
7 {} {0.613345307892 0.257079243734 0.33928835532} N6 51 1
1 {} {0.648393421968 0.639134469601 0.571678488326} H22 52 1
1 {} {0.68663460638 0.618932968324 0.486143919301} H23 53 1
1 {} {0.623006794337 0.624352029959 0.319210788422} H24 54 1
1 {} {0.55616901458 0.570105491963 0.572451288321} H25 55 1
1 {} {0.534312043966 0.542733516366 0.46844640176} H26 56 1
1 {} {0.541562298462 0.629781422124 0.489096303482} H27 57 1
1 {} {0.60179815052 0.825132869955 0.469075640969} H28 58 1
1 {} {0.604612768058 0.780253758588 0.571426415112} H29 59 1
1 {} {0.570494249947 0.750572810791 0.483324101204} H30 60 1
1 {} {0.653887677993 0.750893440173 0.305258616369} H31 61 1
1 {} {0.698095723797 0.800690671607 0.514056792516} H32 62 1
1 {} {0.65484167381 0.416111710746 0.350437404908} H33 63 1
1 {} {0.682528730467 0.40079604707 0.501980478037} H34 64 1
1 {} {0.536637815431 0.287812295791 0.409604896169} H35 65 1
1 {} {0.570244793973 0.362612791066 0.297192601831} H36 66 1
1 {} {0.536076679893 0.414963363261 0.578105029077} H37 67 1
1 {} {0.556158761786 0.296129975068 0.583499851274} H38 68 1
1 {} {0.615052574076 0.432951472785 0.673570698742} H39 69 1
1 {} {0.635500538513 0.355371786879 0.671823247263} H40 70 1
1 {} {0.638010688331 0.268126508038 0.295052817543} H41 71 1
1 {} {0.622934837319 0.219197708679 0.380530954173} 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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@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