./final.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#MD System 2.0
@Title Untitled
@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 {} {0.199935282067 0.529643061979 0.301496033017} C1 1 1
14 {} {0.25387642255 0.492677954647 0.259645352183} Si1 2 1
14 {} {0.153229137346 0.538168250574 0.220526348456} Si2 3 1
8 {} {0.266500310909 0.525891935575 0.161906057349} O1 4 1
8 {} {0.293820223708 0.512945264722 0.330664787066} O2 5 1
6 {} {0.251900932138 0.399479738131 0.252635548661} C2 6 1
6 {} {0.121702555279 0.458440552998 0.20274510714} C3 7 1
8 {} {0.177732721821 0.563961049722 0.126222295208} O3 8 1
8 {} {0.117883895847 0.599336578956 0.24735475669} O4 9 1
14 {} {0.345319584713 0.541855334239 0.335711719858} Si3 10 1
7 {} {0.380065685767 0.478948368494 0.377347127063} N1 11 1
14 {} {0.43451423767 0.477423844949 0.336514733017} Si4 12 1
14 {} {0.359679931456 0.424761809943 0.46014645387} Si5 13 1
7 {} {0.330566781674 0.46259570576 0.545552847662} N2 14 1
7 {} {0.456486223022 0.557158174307 0.342700782296} N3 15 1
1 {} {0.188316563828 0.501050459929 0.360003593197} H1 16 1
1 {} {0.207748917585 0.580481916934 0.325698580336} H2 17 1
1 {} {0.240917559008 0.545878022823 0.13116490364} H3 18 1
1 {} {0.246745213527 0.376546309015 0.318523769794} H4 19 1
1 {} {0.283626780276 0.380508052673 0.225837707697} H5 20 1
1 {} {0.225124831861 0.382383813687 0.20792260537} H6 21 1
1 {} {0.0951802205141 0.464601459062 0.152696706706} H7 22 1
1 {} {0.106169686503 0.440675392028 0.264915796094} H8 23 1
1 {} {0.144110205567 0.41864196451 0.179118831444} H9 24 1
1 {} {0.159255175376 0.587072958121 0.0829812100745} H10 25 1
1 {} {0.0895068406496 0.586958759178 0.273463117199} H11 26 1
1 {} {0.361718152826 0.561843983686 0.245777087074} H12 27 1
1 {} {0.344188315795 0.6007414551 0.396802851255} H13 28 1
1 {} {0.4585242447 0.424994464063 0.389130899383} H14 29 1
1 {} {0.436614215954 0.460098292549 0.239695881251} H15 30 1
1 {} {0.328194519491 0.375592240849 0.419888043944} H16 31 1
1 {} {0.399147177279 0.390527553948 0.499463971856} H17 32 1
1 {} {0.29894370409 0.479055399258 0.534619387214} H18 33 1
1 {} {0.346590911863 0.492959955565 0.589585682867} H19 34 1
1 {} {0.479344612713 0.572072018171 0.296638981384} H20 35 1
1 {} {0.462302776795 0.579281643326 0.402663184502} H21 36 1
6 {} {0.608684529139 0.645639507878 0.427679575157} C4 37 1
14 {} {0.569192156856 0.58179832546 0.379744341477} Si6 38 1
14 {} {0.606316506608 0.732275280887 0.382810950647} Si7 39 1
8 {} {0.566926333139 0.590077347371 0.27009790718} O5 40 1
8 {} {0.588877393938 0.507039208115 0.404014993851} O6 41 1
6 {} {0.51209201059 0.587943036644 0.428771956042} C5 42 1
6 {} {0.558741997901 0.782726572003 0.427526412091} C6 43 1
8 {} {0.601996231754 0.721543459539 0.272360130983} O7 44 1
8 {} {0.65396347995 0.773632419358 0.398488030513} O8 45 1
14 {} {0.599504512078 0.429181913052 0.376124229707} Si8 46 1
7 {} {0.554168182089 0.376985359961 0.39423896285} N4 47 1
14 {} {0.534611549569 0.327790661096 0.305731939597} Si9 48 1
14 {} {0.529514898858 0.373694270075 0.500766149834} Si10 49 1
7 {} {0.564708194137 0.392443967336 0.587694452892} N5 50 1
7 {} {0.569662823525 0.265093968429 0.268471140189} N6 51 1
1 {} {0.604544852123 0.647179436875 0.500754887096} H22 52 1
1 {} {0.642745259372 0.626814088251 0.415219094976} H23 53 1
1 {} {0.579225566327 0.632439677331 0.248295405178} H24 54 1
1 {} {0.512272751779 0.577967711046 0.500918926779} H25 55 1
1 {} {0.490011272701 0.550997278073 0.396995504063} H26 56 1
1 {} {0.497671224868 0.637916799086 0.417955374272} H27 57 1
1 {} {0.557996123178 0.833165628895 0.398154607182} H28 58 1
1 {} {0.560806790084 0.788251336594 0.500457010763} H29 59 1
1 {} {0.526680338781 0.75855904503 0.412325825653} H30 60 1
1 {} {0.610048135173 0.758918267172 0.234407003155} H31 61 1
1 {} {0.654292376263 0.808682684588 0.443104263736} H32 62 1
1 {} {0.611050521132 0.424115420863 0.279393113679} H33 63 1
1 {} {0.638681469301 0.408795776185 0.430908127317} H34 64 1
1 {} {0.492842162694 0.29575413053 0.33862288821} H35 65 1
1 {} {0.526455715869 0.370639417408 0.226155089519} H36 66 1
1 {} {0.492325877381 0.423084491522 0.506924677964} H37 67 1
1 {} {0.512292099767 0.304292696975 0.512451314885} H38 68 1
1 {} {0.571294311787 0.441035350719 0.602657869943} H39 69 1
1 {} {0.591721938709 0.363335097468 0.60078428667} H40 70 1
1 {} {0.594282610937 0.276143028693 0.224224244979} H41 71 1
1 {} {0.579219124877 0.227315419754 0.309722414488} 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}}}
@end
@data
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@data
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end