iterations/neb0_image02_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_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 {} {0.205135610224 0.529060329442 0.3095643075} C1 1 1
14 {} {0.258960254739 0.491692230051 0.268387119181} Si1 2 1
14 {} {0.158310978095 0.537129330759 0.228897678624} Si2 3 1
8 {} {0.271416258944 0.523576759397 0.169767504116} O1 4 1
8 {} {0.299370605294 0.51189502947 0.338584755284} O2 5 1
6 {} {0.256979213136 0.398550067794 0.261603973828} C2 6 1
6 {} {0.126732182837 0.457429391778 0.211266522575} C3 7 1
8 {} {0.182537853746 0.562528487259 0.134259807006} O3 8 1
8 {} {0.123161933228 0.598162396256 0.256939986764} O4 9 1
14 {} {0.35068702508 0.541255061033 0.344514952242} Si3 10 1
7 {} {0.385505893758 0.47844676583 0.386104577645} N1 11 1
14 {} {0.439575479441 0.475907030358 0.344078773741} Si4 12 1
14 {} {0.36525618748 0.42400416134 0.468927390396} Si5 13 1
7 {} {0.335571614016 0.461088404487 0.55417136129} N2 14 1
7 {} {0.461571458536 0.555550655871 0.350063383626} N3 15 1
1 {} {0.193571685068 0.500389806657 0.367963084813} H1 16 1
1 {} {0.213227734651 0.579883181086 0.333354205093} H2 17 1
1 {} {0.246399923759 0.54492493801 0.138993283827} H3 18 1
1 {} {0.251737190203 0.374949689535 0.326956888951} H4 19 1
1 {} {0.28864223854 0.379217491496 0.234989503217} H5 20 1
1 {} {0.230224719398 0.381765356861 0.216687160732} H6 21 1
1 {} {0.100347567026 0.464017201318 0.160948611734} H7 22 1
1 {} {0.111040138837 0.439850412479 0.273400489578} H8 23 1
1 {} {0.149127188251 0.417558548236 0.187678542292} H9 24 1
1 {} {0.163993400827 0.58629250876 0.0916302645345} H10 25 1
1 {} {0.0946830410266 0.585574184018 0.282548102287} H11 26 1
1 {} {0.367082593268 0.561326354694 0.25509849978} H12 27 1
1 {} {0.349433651077 0.599794282456 0.405390851613} H13 28 1
1 {} {0.463554786851 0.423645264106 0.396602318022} H14 29 1
1 {} {0.441672682678 0.458442003999 0.247720709334} H15 30 1
1 {} {0.333892032777 0.374900277571 0.428151247356} H16 31 1
1 {} {0.404702349624 0.389446439047 0.5076998444} H17 32 1
1 {} {0.304077137686 0.477627856561 0.542467952157} H18 33 1
1 {} {0.351269930381 0.492311949178 0.597734364633} H19 34 1
1 {} {0.484845316442 0.570669409325 0.304868400012} H20 35 1
1 {} {0.466945826199 0.578435907478 0.409454700061} H21 36 1
6 {} {0.655247397781 0.637369790841 0.502516270562} C4 37 1
14 {} {0.615709482761 0.573332856782 0.455660536999} Si6 38 1
14 {} {0.652585702248 0.723966626473 0.457842036071} Si7 39 1
8 {} {0.612373120878 0.58191336787 0.346031721486} O5 40 1
8 {} {0.635918664472 0.498868921096 0.479306098203} O6 41 1
6 {} {0.558841844598 0.579394422353 0.505847180382} C5 42 1
6 {} {0.605081219956 0.774576353219 0.502917216599} C6 43 1
8 {} {0.648377901036 0.712952912731 0.347292728689} O7 44 1
8 {} {0.700059358207 0.765934206399 0.472758944644} O8 45 1
14 {} {0.646111903511 0.420875391928 0.451806812617} Si8 46 1
7 {} {0.600907511773 0.368406985003 0.469169699231} N4 47 1
14 {} {0.581451844232 0.319344372337 0.38083511945} Si9 48 1
14 {} {0.57578658788 0.364721818822 0.574646554097} Si10 49 1
7 {} {0.611734095058 0.384136798714 0.661831756074} N5 50 1
7 {} {0.615446114142 0.256321308869 0.3421306196} N6 51 1
1 {} {0.651242484 0.638699274202 0.575577819379} H22 52 1
1 {} {0.68944251516 0.619265706407 0.489834721565} H23 53 1
1 {} {0.62534564588 0.623657800547 0.323483837096} H24 54 1
1 {} {0.558401717159 0.570161319167 0.578144090053} H25 55 1
1 {} {0.53736845156 0.541822115846 0.473889138337} H26 56 1
1 {} {0.54404514657 0.628931443333 0.493648609809} H27 57 1
1 {} {0.604335128401 0.824891298665 0.473096542029} H28 58 1
1 {} {0.607082424164 0.780234062563 0.575897337901} H29 59 1
1 {} {0.57298115416 0.750501878607 0.487788645215} H30 60 1
1 {} {0.656567009825 0.750274034173 0.309196174782} H31 61 1
1 {} {0.700570192532 0.800386006092 0.517903262004} H32 62 1
1 {} {0.657439072741 0.415731620043 0.35453694554} H33 63 1
1 {} {0.685348773724 0.400529633957 0.506611712894} H34 64 1
1 {} {0.539362326352 0.288194944009 0.41380635693} H35 65 1
1 {} {0.572978616488 0.362555834822 0.301312243453} H36 66 1
1 {} {0.538452178048 0.413662141034 0.583066735364} H37 67 1
1 {} {0.559177158776 0.294910259893 0.587878405614} H38 68 1
1 {} {0.617311027045 0.43260647004 0.677636538135} H39 69 1
1 {} {0.638145238144 0.355069912018 0.676484130083} H40 70 1
1 {} {0.640199331321 0.267526322001 0.298463546627} H41 71 1
1 {} {0.625005858129 0.218275486503 0.383486972922} 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}}}
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@data
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Atom2 reference AsymmetricAtom
Key int 0
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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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