iterations/neb0_image03_iter43.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 {} {0.208006443731 0.528255587766 0.313985454727} C1 1 1
14 {} {0.261706060773 0.490835866986 0.272481585558} Si1 2 1
14 {} {0.161381321305 0.536517691641 0.233027927416} Si2 3 1
8 {} {0.273830353989 0.522172050233 0.173381529463} O1 4 1
8 {} {0.302049691162 0.511493426178 0.342475098407} O2 5 1
6 {} {0.259604561537 0.397762307123 0.26601722623} C2 6 1
6 {} {0.129540097682 0.457084230257 0.215367592592} C3 7 1
8 {} {0.185814925899 0.562636184896 0.138849124498} O3 8 1
8 {} {0.126242181104 0.59745862503 0.261411225347} O4 9 1
14 {} {0.353363317979 0.540808733503 0.349158017651} Si3 10 1
7 {} {0.387921329438 0.477664579114 0.390526262474} N1 11 1
14 {} {0.44169815468 0.475141820487 0.347190434997} Si4 12 1
14 {} {0.367642298002 0.423148043649 0.473118167024} Si5 13 1
7 {} {0.33819098622 0.460611933197 0.558526993944} N2 14 1
7 {} {0.46225612187 0.555721069348 0.351247951204} N3 15 1
1 {} {0.196327189987 0.499727636842 0.372425421335} H1 16 1
1 {} {0.21601602135 0.579155911133 0.337650725259} H2 17 1
1 {} {0.248942042848 0.544442444265 0.143246477783} H3 18 1
1 {} {0.254364457659 0.374308316182 0.331407252489} H4 19 1
1 {} {0.291251157943 0.378479212976 0.239323624246} H5 20 1
1 {} {0.23284384987 0.38108337426 0.221072020697} H6 21 1
1 {} {0.103086512534 0.463702126559 0.165234205316} H7 22 1
1 {} {0.113845222904 0.439696704926 0.277619662357} H8 23 1
1 {} {0.151750416424 0.416963021306 0.191932628763} H9 24 1
1 {} {0.167018774153 0.585768023308 0.0962240502149} H10 25 1
1 {} {0.0976634651145 0.584969144515 0.286522491841} H11 26 1
1 {} {0.369818481714 0.560915573166 0.259837563202} H12 27 1
1 {} {0.352062910207 0.599267844126 0.410122524334} H13 28 1
1 {} {0.466334554028 0.423883606056 0.400566531301} H14 29 1
1 {} {0.444046620552 0.457006269136 0.251219633068} H15 30 1
1 {} {0.336286180874 0.374141214925 0.432440554521} H16 31 1
1 {} {0.407168472699 0.388812259 0.511835971919} H17 32 1
1 {} {0.306689154966 0.477348906078 0.547025248424} H18 33 1
1 {} {0.354061419002 0.491815700793 0.602083438583} H19 34 1
1 {} {0.487166783138 0.569560657224 0.308889716305} H20 35 1
1 {} {0.467271834929 0.578154974244 0.411138376504} H21 36 1
6 {} {0.652964740432 0.638192547975 0.498231940144} C4 37 1
14 {} {0.61361588228 0.574333356672 0.451464016969} Si6 38 1
14 {} {0.650316978124 0.724605463844 0.453248278195} Si7 39 1
8 {} {0.609249100746 0.582724134551 0.341817496491} O5 40 1
8 {} {0.633652196224 0.499685917055 0.474973681141} O6 41 1
6 {} {0.557290359084 0.580146984084 0.503308382185} C5 42 1
6 {} {0.602521887187 0.774961836963 0.498095446776} C6 43 1
8 {} {0.64708860219 0.713142859021 0.342718452366} O7 44 1
8 {} {0.697686557486 0.766409279816 0.469293762245} O8 45 1
14 {} {0.643290259879 0.421471589796 0.447650044674} Si8 46 1
7 {} {0.597915531141 0.369094002213 0.465225845157} N4 47 1
14 {} {0.578362741437 0.319819407574 0.376877411942} Si9 48 1
14 {} {0.572698169161 0.365306048551 0.570823291225} Si10 49 1
7 {} {0.608853447109 0.384635749318 0.658218275797} N5 50 1
7 {} {0.612575357013 0.257169435763 0.338122791339} N6 51 1
1 {} {0.64854808536 0.639295296428 0.571239887634} H22 52 1
1 {} {0.687101290661 0.620014286892 0.485743325078} H23 53 1
1 {} {0.622619556328 0.624141805815 0.318810709193} H24 54 1
1 {} {0.556736959319 0.571295750515 0.575703350946} H25 55 1
1 {} {0.536788883742 0.541388550721 0.471426056247} H26 56 1
1 {} {0.541876718122 0.629099869546 0.490016606763} H27 57 1
1 {} {0.601585810465 0.82538903427 0.468593107519} H28 58 1
1 {} {0.604496219023 0.780603326275 0.571130354651} H29 59 1
1 {} {0.570352887234 0.750933449251 0.483255297112} H30 60 1
1 {} {0.653909342527 0.751048903413 0.30442268242} H31 61 1
1 {} {0.697903689041 0.801210365606 0.5139231819} H32 62 1
1 {} {0.654583510211 0.416351440741 0.350459525367} H33 63 1
1 {} {0.682561032591 0.401091479365 0.502294748088} H34 64 1
1 {} {0.536372928637 0.288504314299 0.409633643831} H35 65 1
1 {} {0.56995014003 0.362951077377 0.297312065319} H36 66 1
1 {} {0.535482284952 0.414443494018 0.579079511348} H37 67 1
1 {} {0.556262100762 0.295423596456 0.583706679461} H38 68 1
1 {} {0.61455296648 0.432945034045 0.673123991789} H39 69 1
1 {} {0.635200512739 0.355833704177 0.671973875216} H40 70 1
1 {} {0.637279129506 0.2682983079 0.2940972942} H41 71 1
1 {} {0.622168716513 0.218825957166 0.37921031357} 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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Table string {{}}
Type string atom
UseColor int 0
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@data
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