iterations/neb0_image01_iter14.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
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@data
6 {} {0.349250791918 0.559860280543 0.421640221907} C1 1 1
14 {} {0.330164018906 0.526823610011 0.532672214072} Si1 2 1
14 {} {0.404468938929 0.60202078724 0.417366324958} Si2 3 1
8 {} {0.333495160574 0.587139759982 0.607913683107} O1 4 1
8 {} {0.27729035456 0.504952442592 0.524700257849} O2 5 1
6 {} {0.361869318155 0.450906241427 0.568087613469} C2 6 1
6 {} {0.453580457278 0.544430014007 0.411175923485} C3 7 1
8 {} {0.406146298429 0.646344506134 0.512524948382} O3 8 1
8 {} {0.404822489044 0.653083150008 0.329705968168} O4 9 1
14 {} {0.224898677568 0.510480259851 0.555356194404} Si3 10 1
7 {} {0.205332299249 0.431742820621 0.586790854264} N1 11 1
14 {} {0.169298154021 0.427480834143 0.678646047083} Si4 12 1
14 {} {0.220932704862 0.36175710382 0.522769819101} Si5 13 1
7 {} {0.22214657162 0.374273693165 0.409227054782} N2 14 1
7 {} {0.121786875944 0.475828567876 0.671521263849} N3 15 1
1 {} {0.348825550647 0.5194495845 0.371590048415} H1 16 1
1 {} {0.324313325254 0.597015121599 0.399631555656} H2 17 1
1 {} {0.357241952489 0.619281660068 0.594881353292} H3 18 1
1 {} {0.358540128715 0.409906759619 0.519597228502} H4 19 1
1 {} {0.349200769726 0.432850001795 0.632597787194} H5 20 1
1 {} {0.397582236777 0.461902145887 0.576367594477} H6 21 1
1 {} {0.485371340649 0.572054844058 0.410394903291} H7 22 1
1 {} {0.452183761512 0.513822700925 0.350222194641} H8 23 1
1 {} {0.45454842899 0.510232926101 0.468602580442} H9 24 1
1 {} {0.431323220964 0.675761331172 0.522810611409} H10 25 1
1 {} {0.433152307924 0.661690198036 0.300848696125} H11 26 1
1 {} {0.219205190469 0.556162361163 0.633331845242} H12 27 1
1 {} {0.199464770054 0.537080646768 0.477612774904} H13 28 1
1 {} {0.156427069697 0.355769546481 0.686796872052} H14 29 1
1 {} {0.192349431521 0.451818008485 0.760540613119} H15 30 1
1 {} {0.266855767754 0.340088899291 0.547708766354} H16 31 1
1 {} {0.187800513557 0.30837017321 0.543126696971} H17 32 1
1 {} {0.248598958308 0.398171914212 0.381257250947} H18 33 1
1 {} {0.193654846541 0.384847893758 0.375207379199} H19 34 1
1 {} {0.121606701536 0.52342531442 0.695226127727} H20 35 1
1 {} {0.0991252716741 0.469835811835 0.621701890595} H21 36 1
6 {} {0.592703240221 0.322778262593 0.310232364003} C4 37 1
14 {} {0.587921580886 0.356311390323 0.427217234776} Si6 38 1
14 {} {0.576740625969 0.233693059631 0.292337708842} Si7 39 1
8 {} {0.616536929698 0.307270469525 0.495266147787} O5 40 1
8 {} {0.610578449307 0.431399533722 0.432232128786} O6 41 1
6 {} {0.52865886186 0.365073062045 0.463824068249} C5 42 1
6 {} {0.515843768229 0.223063121862 0.268727095188} C6 43 1
8 {} {0.592059779189 0.195061987023 0.386580098618} O7 44 1
8 {} {0.606454283681 0.196674570804 0.212486847288} O8 45 1
14 {} {0.654298443643 0.476191784216 0.46088250179} Si8 46 1
7 {} {0.638801230706 0.55725164996 0.487987824613} N4 47 1
14 {} {0.645256442231 0.58490170921 0.598325083145} Si9 48 1
14 {} {0.614826636734 0.610929073584 0.408976160736} Si10 49 1
7 {} {0.626036880768 0.591629194502 0.299084978787} N5 50 1
7 {} {0.697975072037 0.604663909632 0.634678358669} N6 51 1
1 {} {0.573281251798 0.354534166503 0.2642910812} H22 52 1
1 {} {0.628027967829 0.3278997007 0.290649802743} H23 53 1
1 {} {0.615001711756 0.260118905887 0.477739457429} H24 54 1
1 {} {0.509522412412 0.398056978969 0.419283918828} H25 55 1
1 {} {0.527432341437 0.386506280623 0.531370901541} H26 56 1
1 {} {0.511869494411 0.316155947714 0.46618050304} H27 57 1
1 {} {0.506534131202 0.169946281578 0.26407884052} H28 58 1
1 {} {0.506588319443 0.247218787437 0.205354777133} H29 59 1
1 {} {0.495425431032 0.245954731983 0.321477055866} H30 60 1
1 {} {0.594741669202 0.146714325537 0.384328757682} H31 61 1
1 {} {0.593266089664 0.192688132019 0.153715172966} H32 62 1
1 {} {0.676313129753 0.447426615687 0.541532200326} H33 63 1
1 {} {0.686004748607 0.475794829755 0.384225350707} H34 64 1
1 {} {0.617762308366 0.646997043566 0.604952483279} H35 65 1
1 {} {0.628918386185 0.531948929761 0.660006166585} H36 66 1
1 {} {0.565083482337 0.61011744727 0.416602294} H37 67 1
1 {} {0.631877422789 0.6797438756 0.426973380266} H38 68 1
1 {} {0.609605497991 0.553277029558 0.269322545419} H39 69 1
1 {} {0.657521426689 0.595176155554 0.275091017118} H40 70 1
1 {} {0.719468211722 0.567445025806 0.652511231044} H41 71 1
1 {} {0.715039648333 0.643850423182 0.60740760285} H42 72 1
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