iterations/neb0_image07_iter37.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_image07
@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 {} {0.219377595443 0.526222233936 0.33287099715} C1 1 1
14 {} {0.273089791133 0.489054342709 0.291019504703} Si1 2 1
14 {} {0.172761114053 0.534684924601 0.252064710163} Si2 3 1
8 {} {0.285754626461 0.521100236665 0.192641085827} O1 4 1
8 {} {0.31251660058 0.5105920933 0.362404615141} O2 5 1
6 {} {0.271464177464 0.395825871443 0.284590887516} C2 6 1
6 {} {0.1412925627 0.454934274197 0.234359922713} C3 7 1
8 {} {0.197194973966 0.561178441186 0.158107037207} O3 8 1
8 {} {0.137343312148 0.595284987724 0.279870195509} O4 9 1
14 {} {0.364186673954 0.538462396276 0.366581066015} Si3 10 1
7 {} {0.39714098654 0.473264439957 0.407598041492} N1 11 1
14 {} {0.448541745581 0.470727592675 0.355774005556} Si4 12 1
14 {} {0.378484806169 0.420287544749 0.492889818461} Si5 13 1
7 {} {0.349679838092 0.458603591558 0.578349275182} N2 14 1
7 {} {0.457621466135 0.558847328394 0.343805010733} N3 15 1
1 {} {0.207889154878 0.497557799173 0.391368708365} H1 16 1
1 {} {0.227516151698 0.576956908935 0.356979380258} H2 17 1
1 {} {0.260524820834 0.542314453704 0.162270927663} H3 18 1
1 {} {0.266245803065 0.372614153373 0.350217514265} H4 19 1
1 {} {0.303160438527 0.376682484829 0.25784869493} H5 20 1
1 {} {0.244690099264 0.378900648734 0.239769736044} H6 21 1
1 {} {0.114757092845 0.461202366259 0.18431453386} H7 22 1
1 {} {0.125702609746 0.437367533197 0.296640975778} H8 23 1
1 {} {0.16360208592 0.414934183509 0.210902584412} H9 24 1
1 {} {0.178529954748 0.583741026319 0.114617602883} H10 25 1
1 {} {0.108943344601 0.582701718755 0.305659661897} H11 26 1
1 {} {0.380505234098 0.558021246977 0.277052064006} H12 27 1
1 {} {0.364033018438 0.597035419089 0.428609577811} H13 28 1
1 {} {0.477911666727 0.427798261879 0.415731312602} H14 29 1
1 {} {0.454111486316 0.446844516323 0.263055586936} H15 30 1
1 {} {0.347197662481 0.370660161753 0.452380965909} H16 31 1
1 {} {0.418764246838 0.386857157818 0.530836820468} H17 32 1
1 {} {0.318283037219 0.475612758493 0.566433089263} H18 33 1
1 {} {0.365761964963 0.489596292558 0.621436894101} H19 34 1
1 {} {0.492438034471 0.564489042308 0.321297994609} H20 35 1
1 {} {0.455723880288 0.580335226575 0.406126062032} H21 36 1
6 {} {0.645868359766 0.641638288711 0.479567206085} C4 37 1
14 {} {0.607060418313 0.578241480257 0.437949164708} Si6 38 1
14 {} {0.639214101059 0.72736773903 0.434082768169} Si7 39 1
8 {} {0.596312326647 0.585705922583 0.329095959439} O5 40 1
8 {} {0.623381382229 0.5010471226 0.45572130115} O6 41 1
6 {} {0.555166504236 0.585083527126 0.501791381286} C5 42 1
6 {} {0.590902791756 0.776659345095 0.479444412618} C6 43 1
8 {} {0.63412376456 0.71559266772 0.323910095517} O7 44 1
8 {} {0.686347677959 0.769617421114 0.449350714214} O8 45 1
14 {} {0.631994490325 0.422721339327 0.428665690217} Si8 46 1
7 {} {0.586209092418 0.370896138496 0.445717527985} N4 47 1
14 {} {0.566879301327 0.321709606759 0.357937810183} Si9 48 1
14 {} {0.561727780371 0.367654638589 0.553421832784} Si10 49 1
7 {} {0.597345293588 0.386371911573 0.638555594703} N5 50 1
7 {} {0.601374372867 0.25857065816 0.31932620106} N6 51 1
1 {} {0.63801144018 0.641386610075 0.551582728351} H22 52 1
1 {} {0.680177696011 0.624291760287 0.468454726342} H23 53 1
1 {} {0.60979859227 0.62539266195 0.301204780589} H24 54 1
1 {} {0.553675100944 0.57977007702 0.574978694242} H25 55 1
1 {} {0.543512277263 0.536013337344 0.473015863338} H26 56 1
1 {} {0.534298363364 0.627281047477 0.477966026138} H27 57 1
1 {} {0.590119672351 0.827118716696 0.449884296886} H28 58 1
1 {} {0.592878650385 0.782480352004 0.552387987547} H29 59 1
1 {} {0.558693886341 0.752875813399 0.464288647} H30 60 1
1 {} {0.641973742238 0.752839322401 0.285605337917} H31 61 1
1 {} {0.68642517381 0.803685523383 0.495134443221} H32 62 1
1 {} {0.643067377522 0.418176814631 0.331071972243} H33 63 1
1 {} {0.671150368158 0.40270324598 0.483217433487} H34 64 1
1 {} {0.525031020438 0.289871481056 0.39074663247} H35 65 1
1 {} {0.558543889549 0.364871133347 0.2783270904} H36 66 1
1 {} {0.524713715431 0.41707107019 0.561711681001} H37 67 1
1 {} {0.544401828608 0.297942526092 0.564631320402} H38 68 1
1 {} {0.603175069659 0.434937563382 0.654973638434} H39 69 1
1 {} {0.624243629057 0.357312398473 0.653328260172} H40 70 1
1 {} {0.626130989076 0.270117766338 0.275728641914} H41 71 1
1 {} {0.611005643013 0.220992241789 0.36055335054} 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
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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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Type string atom
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