./neb0_image00.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 neb0_image00
@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 {} {0.660261528646 0.63616120598 0.511209916337} C4 37 1
14 {} {0.620769156363 0.572320023562 0.463274682657} Si6 38 1
14 {} {0.657893506115 0.722796978989 0.466341291827} Si7 39 1
8 {} {0.618503332646 0.580599045473 0.35362824836} O5 40 1
8 {} {0.640454393445 0.497560906217 0.487545335031} O6 41 1
6 {} {0.563669010097 0.578464734746 0.512302297222} C5 42 1
6 {} {0.610318997408 0.773248270105 0.511056753271} C6 43 1
8 {} {0.653573231261 0.712065157641 0.355890472163} O7 44 1
8 {} {0.705540479457 0.76415411746 0.482018371693} O8 45 1
14 {} {0.651081511585 0.419703611154 0.459654570887} Si8 46 1
7 {} {0.605745181596 0.367507058063 0.47776930403} N4 47 1
14 {} {0.586188549076 0.318312359198 0.389262280777} Si9 48 1
14 {} {0.581091898365 0.364215968177 0.584296491014} Si10 49 1
7 {} {0.616285193644 0.382965665438 0.671224794072} N5 50 1
7 {} {0.621239823032 0.255615666531 0.352001481369} N6 51 1
1 {} {0.65612185163 0.637701134977 0.584285228276} H22 52 1
1 {} {0.694322258879 0.617335786353 0.498749436156} H23 53 1
1 {} {0.630802565834 0.622961375433 0.331825746358} H24 54 1
1 {} {0.563849751286 0.568489409148 0.584449267959} H25 55 1
1 {} {0.541588272208 0.541518976175 0.480525845243} H26 56 1
1 {} {0.549248224375 0.628438497188 0.501485715452} H27 57 1
1 {} {0.609573122685 0.823687326997 0.481684948362} H28 58 1
1 {} {0.612383789591 0.778773034696 0.583987351943} H29 59 1
1 {} {0.578257338288 0.749080743132 0.495856166833} H30 60 1
1 {} {0.66162513468 0.749439965274 0.317937344335} H31 61 1
1 {} {0.70586937577 0.79920438269 0.526634604916} H32 62 1
1 {} {0.662627520639 0.414637118965 0.362923454859} H33 63 1
1 {} {0.690258468808 0.399317474287 0.514438468497} H34 64 1
1 {} {0.544419162201 0.286275828632 0.42215322939} H35 65 1
1 {} {0.578032715376 0.36116111551 0.309685430699} H36 66 1
1 {} {0.543902876888 0.413606189624 0.590455019144} H37 67 1
1 {} {0.563869099274 0.294814395077 0.595981656065} H38 68 1
1 {} {0.622871311294 0.431557048821 0.686188211123} H39 69 1
1 {} {0.643298938216 0.35385679557 0.68431462785} H40 70 1
1 {} {0.645859610444 0.266664726795 0.307754586159} H41 71 1
1 {} {0.630796124384 0.217837117856 0.393252755668} 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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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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@data
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