iterations/neb0_image04_iter15.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 {} {0.210272732422 0.52776669944 0.318224501836} C1 1 1
14 {} {0.264192995187 0.490773435791 0.276436507383} Si1 2 1
14 {} {0.163588824775 0.536258653245 0.237231094773} Si2 3 1
8 {} {0.276780829822 0.523827614448 0.178601089725} O1 4 1
8 {} {0.304181177239 0.51106077601 0.347353621824} O2 5 1
6 {} {0.262241278276 0.397605695923 0.269395734972} C2 6 1
6 {} {0.132042337999 0.456546816965 0.219517179922} C3 7 1
8 {} {0.188086166048 0.562079499322 0.142947732331} O3 8 1
8 {} {0.128245030887 0.597349799302 0.264201775033} O4 9 1
14 {} {0.35565836371 0.540011057063 0.352503242587} Si3 10 1
7 {} {0.390375696623 0.477077548409 0.394147713916} N1 11 1
14 {} {0.444664837043 0.47538548937 0.35302738755} Si4 12 1
14 {} {0.370027154397 0.42286400965 0.47693475856} Si5 13 1
7 {} {0.340898020167 0.460666450493 0.56229866706} N2 14 1
7 {} {0.466403427667 0.555197204733 0.358795018362} N3 15 1
1 {} {0.198670629964 0.499146070825 0.376695084212} H1 16 1
1 {} {0.218125298237 0.57859220009 0.342399457417} H2 17 1
1 {} {0.251271452973 0.543990150991 0.147857080822} H3 18 1
1 {} {0.257086245164 0.374602897133 0.335218466598} H4 19 1
1 {} {0.293956790837 0.378553471395 0.242646201155} H5 20 1
1 {} {0.235471838778 0.380491145823 0.224712126319} H6 21 1
1 {} {0.105528897311 0.462734832751 0.169447446651} H7 22 1
1 {} {0.116503336826 0.438789714739 0.281697646816} H8 23 1
1 {} {0.154445916604 0.416736526169 0.195886773184} H9 24 1
1 {} {0.169585699383 0.585183199087 0.0997570857084} H10 25 1
1 {} {0.0998547160114 0.585017824433 0.290251102221} H11 26 1
1 {} {0.372054753985 0.559949470077 0.262650598791} H12 27 1
1 {} {0.354538451016 0.598812849503 0.413531138354} H13 28 1
1 {} {0.468869616566 0.423197573023 0.405797313237} H14 29 1
1 {} {0.446953822078 0.458108122362 0.256423533578} H15 30 1
1 {} {0.33855681254 0.373711839005 0.436627653217} H16 31 1
1 {} {0.409507327358 0.388609485477 0.516174667355} H17 32 1
1 {} {0.309284068813 0.477152277097 0.551371110546} H18 33 1
1 {} {0.356895610107 0.491058862412 0.606301540304} H19 34 1
1 {} {0.489644264193 0.570109079419 0.313515479011} H20 35 1
1 {} {0.47227673848 0.577401479132 0.418657796788} H21 36 1
6 {} {0.649949780012 0.638073635452 0.494427249677} C4 37 1
14 {} {0.610531304806 0.574263019284 0.446632571547} Si6 38 1
14 {} {0.647569744037 0.72471333914 0.449586311895} Si7 39 1
8 {} {0.608040280956 0.58253361062 0.336903825895} O5 40 1
8 {} {0.630172944832 0.499503212819 0.470833453257} O6 41 1
6 {} {0.553599131148 0.580458936784 0.496113200418} C5 42 1
6 {} {0.599980475818 0.775185803244 0.494292132839} C6 43 1
8 {} {0.643302165445 0.71394056521 0.339107700675} O7 44 1
8 {} {0.695152912444 0.766092832588 0.4652454441} O8 45 1
14 {} {0.64074286228 0.421598093093 0.442956304087} Si8 46 1
7 {} {0.595397831415 0.369444700371 0.461061128382} N4 47 1
14 {} {0.575847451609 0.320195996103 0.37250723373} Si9 48 1
14 {} {0.570724236241 0.366115080601 0.567529520936} Si10 49 1
7 {} {0.605948318896 0.384864596173 0.654510269931} N5 50 1
7 {} {0.610880189012 0.257513237793 0.335207755089} N6 51 1
1 {} {0.645797090711 0.639597413899 0.567503470234} H22 52 1
1 {} {0.684003191187 0.619312113677 0.481987467305} H23 53 1
1 {} {0.620447490584 0.624851851105 0.315058532114} H24 54 1
1 {} {0.553580335591 0.570495561506 0.56815426852} H25 55 1
1 {} {0.531814905371 0.543286407598 0.464256718787} H26 56 1
1 {} {0.538996268441 0.630289862558 0.484861694276} H27 57 1
1 {} {0.599222521788 0.825611674427 0.464895631571} H28 58 1
1 {} {0.602032465535 0.780691499738 0.56724367355} H29 59 1
1 {} {0.567907622865 0.751021827687 0.479111467127} H30 60 1
1 {} {0.651289396246 0.751347567829 0.30113853892} H31 61 1
1 {} {0.695528777814 0.801119299458 0.509869606324} H32 62 1
1 {} {0.652284620076 0.416567802637 0.346184069192} H33 63 1
1 {} {0.679943058009 0.401235302503 0.497740560588} H34 64 1
1 {} {0.534083313122 0.288209343157 0.405358385052} H35 65 1
1 {} {0.567676598846 0.363062245127 0.292914765082} H36 66 1
1 {} {0.533534038812 0.415487945374 0.57376665554} H37 67 1
1 {} {0.55354410508 0.296657330225 0.579218252483} H38 68 1
1 {} {0.612527063695 0.433466810494 0.669403530169} H39 69 1
1 {} {0.6329743045 0.355773920298 0.667602385777} H40 70 1
1 {} {0.63549500987 0.268576360935 0.290943453417} H41 71 1
1 {} {0.62041488152 0.219724320266 0.37644556901} 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
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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Table string {{}}
Type string atom
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@data
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