iterations/neb0_image04_iter10.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_image04
@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 {} {0.210273432512 0.527773644992 0.318230050581} C1 1 1
14 {} {0.264185080094 0.490773388724 0.276457728941} Si1 2 1
14 {} {0.163595432681 0.536265595342 0.237219003804} Si2 3 1
8 {} {0.276772482836 0.523791133961 0.178610409909} O1 4 1
8 {} {0.304197810866 0.511061654383 0.347349420743} O2 5 1
6 {} {0.262246439461 0.397619782002 0.269401664789} C2 6 1
6 {} {0.132046855118 0.456550227136 0.219531284845} C3 7 1
8 {} {0.188096414989 0.562078068624 0.142958882647} O3 8 1
8 {} {0.128259707336 0.597322638812 0.264224922648} O4 9 1
14 {} {0.355665788778 0.540039536002 0.352526770016} Si3 10 1
7 {} {0.390390512015 0.477092872113 0.394153745287} N1 11 1
14 {} {0.444608246386 0.475344516956 0.352967685908} Si4 12 1
14 {} {0.370035141568 0.422862174591 0.47695650665} Si5 13 1
7 {} {0.340898146285 0.460659064866 0.562294528063} N2 14 1
7 {} {0.466329559255 0.555167525356 0.358679546489} N3 15 1
1 {} {0.198679698228 0.499143525361 0.376686576435} H1 16 1
1 {} {0.218137520643 0.578590933744 0.342396213252} H2 17 1
1 {} {0.251277934463 0.543994451331 0.14785031873} H3 18 1
1 {} {0.257092541422 0.374595795751 0.335203631537} H4 19 1
1 {} {0.293957723395 0.378538850438 0.242668505557} H5 20 1
1 {} {0.235479695396 0.380490926313 0.224732629149} H6 21 1
1 {} {0.105534242687 0.462741131983 0.169452527508} H7 22 1
1 {} {0.116505368112 0.438788659468 0.281716181547} H8 23 1
1 {} {0.154450725516 0.416735311455 0.19589728726} H9 24 1
1 {} {0.169586916361 0.585185029637 0.0997685716742} H10 25 1
1 {} {0.0998581896742 0.585011554176 0.290267726383} H11 26 1
1 {} {0.372055982633 0.559944695514 0.262697299407} H12 27 1
1 {} {0.354545865554 0.598790474752 0.413516381453} H13 28 1
1 {} {0.468877941681 0.423217240877 0.405794125055} H14 29 1
1 {} {0.446964217471 0.458113046001 0.256476670296} H15 30 1
1 {} {0.338565792071 0.373717635295 0.436633400019} H16 31 1
1 {} {0.409514928769 0.38860479864 0.516174223473} H17 32 1
1 {} {0.309294537437 0.477151475623 0.551385467683} H18 33 1
1 {} {0.356891510149 0.491057251006 0.6062996236} H19 34 1
1 {} {0.489630369044 0.570107872943 0.313620166015} H20 35 1
1 {} {0.472228324132 0.577395125162 0.418458316418} H21 36 1
6 {} {0.649939128179 0.638062667573 0.494410039734} C4 37 1
14 {} {0.610542873158 0.57426936066 0.446663003633} Si6 38 1
14 {} {0.647579360831 0.724716641237 0.449593385971} Si7 39 1
8 {} {0.608013063464 0.58253855216 0.336863982372} O5 40 1
8 {} {0.630177212591 0.499511181721 0.470830770362} O6 41 1
6 {} {0.553647280664 0.580482823804 0.49622143328} C5 42 1
6 {} {0.599977646875 0.775196649385 0.494283494845} C6 43 1
8 {} {0.64330998721 0.713937106033 0.339088347352} O7 44 1
8 {} {0.695129331626 0.766105068495 0.465244985053} O8 45 1
14 {} {0.640733713624 0.42160028244 0.442976259553} Si8 46 1
7 {} {0.595392319901 0.36945158756 0.461045972605} N4 47 1
14 {} {0.575834176042 0.320190995265 0.372512110671} Si9 48 1
14 {} {0.570722442649 0.366128722577 0.567547275388} Si10 49 1
7 {} {0.605939305902 0.384856436415 0.654506894993} N5 50 1
7 {} {0.610875660001 0.257515453276 0.335182620536} N6 51 1
1 {} {0.645795796052 0.639597857816 0.567488389089} H22 52 1
1 {} {0.683993077718 0.61932629829 0.481978647735} H23 53 1
1 {} {0.620443688943 0.624856451992 0.315044053954} H24 54 1
1 {} {0.553578363606 0.570507466095 0.568206341683} H25 55 1
1 {} {0.531933787621 0.543281954417 0.464349390838} H26 56 1
1 {} {0.539008965035 0.630275201495 0.48487027845} H27 57 1
1 {} {0.599215146859 0.825619279812 0.464877242384} H28 58 1
1 {} {0.602025300974 0.780694033217 0.567242243691} H29 59 1
1 {} {0.56790038843 0.751029442616 0.47910448149} H30 60 1
1 {} {0.65128584418 0.751350935021 0.301119430837} H31 61 1
1 {} {0.695524635457 0.801110166292 0.5098427147} H32 62 1
1 {} {0.652280545778 0.416574442503 0.34616700965} H33 63 1
1 {} {0.679945741713 0.401239188433 0.497742691596} H34 64 1
1 {} {0.534084059534 0.288218800998 0.405335167595} H35 65 1
1 {} {0.56766864373 0.363063742163 0.292896315316} H36 66 1
1 {} {0.533523574189 0.415486201152 0.573763558317} H37 67 1
1 {} {0.553540408405 0.296639862711 0.579203562342} H38 68 1
1 {} {0.612522853884 0.433473715325 0.66938681854} H39 69 1
1 {} {0.632973093897 0.355778422199 0.667600631444} H40 70 1
1 {} {0.635485670432 0.268579715498 0.290924280072} H41 71 1
1 {} {0.620403681676 0.219718622963 0.376436302838} 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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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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