strcuture opt. SiCO V1 Si33C6O61H21
1
11.377910 0.000000 0.000000
0.000000 11.377910 0.000000
0.000000 0.000000 11.377910
C Si H O
6 33 21 61
Direct configuration= 1
0.70659577 0.87370570 0.11346169
0.38662716 0.36415867 0.30244100
0.10536783 0.36177069 0.25133702
0.21232613 0.09672393 0.12813757
0.45993545 0.52071985 0.87983720
0.99398192 0.61298986 0.93075978
0.85698058 0.82735441 0.06888662
0.73237301 0.03089116 0.09454679
0.60867355 0.41744994 0.09800299
0.41736166 0.02158579 0.35034258
0.09318810 0.21209752 0.33135820
0.29716391 0.32725210 0.43869925
0.12807912 0.04329417 0.99217715
0.21559965 0.99012933 0.26617440
0.58071061 0.53142227 0.76222300
0.48322823 0.62036094 0.01610056
0.97638858 0.69420172 0.78314955
0.11557347 0.51036299 0.90781853
0.12284900 0.27473508 0.81947292
0.64679246 0.20614281 0.94539244
0.09120549 0.84163449 0.46834918
0.89002393 0.37151124 0.37757495
0.48456255 0.98898801 0.70254773
0.70901412 0.51367563 0.47724392
0.72700270 0.93377718 0.84476759
0.52361945 0.26434019 0.30630678
0.99748081 0.93619833 0.69588597
0.50194923 0.34042012 0.56994665
0.87459530 0.18107896 0.78135129
0.31417351 0.79914841 0.60848231
0.73687437 0.61236618 0.97744978
0.96549582 0.01737816 0.17190273
0.19381965 0.58763852 0.73611350
0.23406499 0.64320444 0.09578168
0.47192178 0.60092680 0.51792499
0.27580829 0.36081175 0.67487677
0.21631272 0.02885464 0.77390461
0.10649645 0.61216416 0.31840233
0.67917162 0.10577989 0.69343709
0.68762253 0.85137323 0.20473316
0.63963270 0.84131641 0.05329506
0.41354046 0.45647333 0.30481790
0.33550230 0.34708069 0.22333665
0.05885905 0.35693264 0.16728463
0.19671868 0.38423841 0.23659999
0.17336440 0.17966961 0.15589168
0.30269067 0.11329225 0.10207806
0.45348733 0.42997589 0.90878366
0.37660554 0.54539848 0.83880273
0.91389170 0.56408128 0.95114773
0.01385464 0.67343031 0.00014639
0.10213778 0.76579352 0.98670476
0.02830020 0.68194127 0.24880217
0.07958739 0.27413342 0.70164933
0.62587060 0.11238651 0.47918068
0.67423492 0.48432582 0.59412402
0.98800317 0.22687152 0.76019807
0.89107471 0.90529949 0.97656427
0.37321853 0.32331023 0.53424736
0.92013531 0.39849402 0.25905350
0.03821302 0.36321010 0.90444624
0.25233146 0.34073471 0.81971016
0.56783208 0.34484282 0.95871426
0.61085231 0.12134164 0.07793142
0.95303512 0.86047499 0.19289334
0.07824203 0.90487275 0.31108129
0.04536303 0.45651973 0.33139530
0.95466665 0.22315107 0.41683951
0.57793177 0.07261546 0.59724716
0.35935593 0.08857784 0.73092191
0.73039219 0.37756864 0.39375554
0.94737588 0.49054124 0.47400556
0.80849008 0.03180013 0.95312019
0.56241228 0.96063880 0.85359501
0.64489460 0.31574664 0.21608650
0.27398293 0.07975734 0.38598819
0.11642181 0.02453738 0.65493257
0.05503656 0.82951755 0.79792940
0.58194922 0.25056450 0.45866638
0.60547948 0.38648147 0.68739684
0.87388921 0.01501400 0.77675925
0.77148352 0.22607158 0.67128581
0.21609312 0.91500385 0.54912064
0.46111449 0.84786032 0.63384392
0.74409014 0.48772954 0.07317587
0.61553694 0.70785374 0.00736625
0.10155569 0.08113961 0.23263994
0.83102643 0.08642154 0.21046023
0.05587541 0.60973035 0.66059691
0.25337671 0.73664592 0.75454603
0.22388354 0.50526273 0.02316251
0.10052062 0.73000793 0.07201139
0.41749509 0.45513463 0.50551331
0.33730685 0.69071787 0.48806910
0.31536044 0.50337019 0.66246098
0.17948032 0.42028157 0.47562496
0.20227040 0.92077461 0.90355184
0.15356876 0.12895912 0.86526487
0.11958455 0.67852642 0.46679501
0.25218216 0.61310015 0.25117883
0.50559704 0.97495744 0.47760232
0.76765021 0.97939266 0.70706842
0.85495101 0.58509982 0.48314760
0.58669261 0.12235205 0.82497494
0.22338316 0.19080761 0.42603376
0.95193863 0.86619109 0.55651269
0.59282508 0.61166764 0.41176617
0.35103027 0.90299736 0.26453142
0.53294094 0.64792486 0.66176874
0.73203173 0.56990672 0.82153035
0.49285536 0.11797357 0.24736937
0.49755087 0.52374928 0.14119154
0.38955471 0.25383245 0.63130127
0.35958561 0.72206948 0.03740932
0.87463553 0.68204965 0.01070079
0.97721219 0.02836458 0.01760020
0.14143902 0.36053951 0.58478521
0.76432619 0.77480327 0.86402074
0.62571162 0.02080843 0.46504540
0.81435465 0.23025492 0.92955420
0.81911598 0.72572685 0.75427178
Direct configuration= 2
0.71009342 0.87927676 0.11775333
0.38749336 0.35854252 0.30327183
0.10304139 0.36255065 0.25348990
0.23241933 0.09582124 0.10569372
0.46309996 0.52804530 0.87964445
0.00534581 0.59882056 0.90693473
0.86046981 0.81653755 0.07562722
0.73057878 0.03925857 0.09420736
0.61224145 0.41511750 0.10244986
0.42163543 0.01378900 0.34444745
0.08398122 0.21888557 0.34690646
0.28427221 0.33139982 0.42074791
0.13315855 0.03053749 0.99012958
0.22470337 0.97418908 0.26978862
0.58638325 0.53459174 0.76072108
0.48061380 0.62651516 0.01989120
0.97827357 0.69492427 0.77785107
0.11801577 0.50158325 0.91335044
0.12149822 0.28086165 0.83065931
0.64762909 0.20555698 0.94385492
0.09061889 0.83820476 0.46693953
0.88614477 0.36940694 0.38637634
0.48201632 0.98585703 0.70674023
0.71650727 0.51908471 0.46195291
0.71658734 0.92910294 0.85222485
0.53201722 0.25932676 0.30242125
0.00020242 0.93158790 0.69435672
0.51661564 0.33615481 0.57379228
0.85955928 0.17983606 0.79639451
0.31671766 0.79694215 0.60699154
0.73648686 0.61531084 0.97345336
0.95494679 0.00723160 0.17752891
0.19584082 0.59760267 0.72672614
0.23876891 0.64556482 0.09692108
0.47149783 0.61205426 0.51799917
0.27708853 0.36258388 0.67248154
0.22608107 0.01787078 0.76909157
0.11561131 0.60883091 0.33347630
0.67395269 0.11185041 0.69698565
0.68683645 0.85033955 0.20577948
0.63874117 0.84337157 0.05385214
0.41327231 0.45601661 0.30415509
0.33740847 0.34634252 0.22085055
0.05833372 0.35782273 0.16635812
0.19673535 0.38533261 0.23574586
0.18040584 0.18530686 0.14902745
0.30717787 0.11322267 0.09775010
0.45219860 0.43027565 0.90856577
0.37749078 0.54694849 0.83899449
0.92035579 0.55552264 0.94639625
0.01723440 0.66859222 -0.00125405
0.10624159 0.76509222 0.99577938
0.02560606 0.68218535 0.24726810
0.08278023 0.27343964 0.69694330
0.62341846 0.10573488 0.47111428
0.67539467 0.48497628 0.59404822
0.98723848 0.22763095 0.75779037
0.89445088 0.89837697 0.97524592
0.36064722 0.31516127 0.52425851
0.91240394 0.39516112 0.25321921
0.04966019 0.36566131 0.90147820
0.25399917 0.33713152 0.81540684
0.58081884 0.33532290 0.97309030
0.62462421 0.12402502 0.06416258
0.93783913 0.86959865 0.17489685
0.09931583 0.90199554 0.33364341
0.06476928 0.45982280 0.31484763
0.96207247 0.23244783 0.40651614
0.56483076 0.08558348 0.65557780
0.35335736 0.06997511 0.73562953
0.74656835 0.39358932 0.40343601
0.93371432 0.48681960 0.47609017
0.77818902 0.02393771 0.95651904
0.56717500 0.93257970 0.84569463
0.62801875 0.32160659 0.20908934
0.30308608 0.02510757 0.36410298
0.10899457 0.02949784 0.67397119
0.03776276 0.82622198 0.78695829
0.56647236 0.25878590 0.45781339
0.58991666 0.39053803 0.68459665
0.94442432 0.03750466 0.79336487
0.77482484 0.21131615 0.67885381
0.22154208 0.88882872 0.54171334
0.44851290 0.85811377 0.64139732
0.73220460 0.49248931 0.06755819
0.60794327 0.68568069 0.00554864
0.05496671 0.09216431 0.25922164
0.83715163 0.07847660 0.19787924
0.05789964 0.61434949 0.67870733
0.25711696 0.72747030 0.73857341
0.21643327 0.51597592 0.02258418
0.12091485 0.73356470 0.07091770
0.44102046 0.46889117 0.50671510
0.35232739 0.69066520 0.50175988
0.30140347 0.50393682 0.67296506
0.18638767 0.42044453 0.47485139
0.19958194 0.94397831 0.90448283
0.14973961 0.14026979 0.86821524
0.11427859 0.68845550 0.45024506
0.23735142 0.61473102 0.24161574
0.49719265 0.97713819 0.45517082
0.70245467 0.96548833 0.67736880
0.84350796 0.58052118 0.48275688
0.60523203 0.15672923 0.82441252
0.19061179 0.24457752 0.43398926
0.96770817 0.87140910 0.56147020
0.59219897 0.60223823 0.42544870
0.34845080 0.91498301 0.26897130
0.53342084 0.63000326 0.65755201
0.71394034 0.55992441 0.83260535
0.48760751 0.12282615 0.26608292
0.50667943 0.52117726 0.12729085
0.39568069 0.26185509 0.65218368
0.35941784 0.70502551 0.04210635
0.83630401 0.69786232 0.03506117
0.00346167 0.03746659 0.02980040
0.14966208 0.35818263 0.59345311
0.76057986 0.78911572 0.85768124
0.64060662 0.01208403 0.42544813
0.80448098 0.23239681 0.91687768
0.83406549 0.73101244 0.74969642
Direct configuration= 3
0.70901300 0.87755586 0.11642764
0.38722579 0.36027734 0.30301518
0.10376003 0.36230972 0.25282488
0.22621255 0.09610008 0.11262661
0.46212245 0.52578247 0.87970399
0.00183551 0.60319745 0.91429427
0.85939199 0.81987887 0.07354505
0.73113301 0.03667388 0.09431221
0.61113933 0.41583799 0.10107622
0.42031527 0.01619743 0.34626845
0.08682522 0.21678875 0.34210361
0.28825445 0.33011859 0.42629307
0.13158952 0.03447802 0.99076207
0.22189124 0.97911301 0.26867219
0.58463097 0.53361269 0.76118503
0.48142139 0.62461412 0.01872027
0.97769130 0.69470108 0.77948777
0.11726134 0.50429530 0.91164164
0.12191547 0.27896915 0.82720384
0.64737065 0.20573794 0.94432986
0.09080009 0.83926420 0.46737497
0.88734304 0.37005696 0.38365759
0.48280285 0.98682419 0.70544517
0.71419264 0.51741385 0.46667629
0.71980464 0.93054681 0.84992131
0.52942316 0.26087541 0.30362149
-0.00063828 0.93301206 0.69482910
0.51208519 0.33747236 0.57260437
0.86420390 0.18021999 0.79174767
0.31593178 0.79762367 0.60745204
0.73660656 0.61440124 0.97468785
0.95820538 0.01036587 0.17579099
0.19521648 0.59452475 0.72962589
0.23731587 0.64483570 0.09656912
0.47162879 0.60861699 0.51797626
0.27669306 0.36203647 0.67322143
0.22306363 0.02126369 0.77057831
0.11279573 0.60986055 0.32881996
0.67556482 0.10997523 0.69588950
0.68707927 0.85065886 0.20545627
0.63901656 0.84273673 0.05368006
0.41335514 0.45615769 0.30435983
0.33681965 0.34657054 0.22161851
0.05849599 0.35754778 0.16664432
0.19673020 0.38499462 0.23600970
0.17823074 0.18356552 0.15114781
0.30579177 0.11324416 0.09908700
0.45259669 0.43018306 0.90863307
0.37721733 0.54646969 0.83893526
0.91835904 0.55816640 0.94786398
0.01619039 0.67008670 -0.00082146
0.10497392 0.76530885 0.99297623
0.02643828 0.68210996 0.24774198
0.08179396 0.27365395 0.69839699
0.62417592 0.10778957 0.47360599
0.67503642 0.48477535 0.59407164
0.98747469 0.22739636 0.75853410
0.89340798 0.90051534 0.97565316
0.36453049 0.31767848 0.52734406
0.91479216 0.39619065 0.25502142
0.04612417 0.36490414 0.90239503
0.25348401 0.33824454 0.81673614
0.57680724 0.33826360 0.96864955
0.62037008 0.12319612 0.06841577
0.94253316 0.86678035 0.18045596
0.09280614 0.90288431 0.32667399
0.05877470 0.45880249 0.31995919
0.95978482 0.22957606 0.40970502
0.56887765 0.08157766 0.63755950
0.35521031 0.07572148 0.73417535
0.74157154 0.38864054 0.40044572
0.93793437 0.48796921 0.47544624
0.78754900 0.02636640 0.95546914
0.56570380 0.94124714 0.84813505
0.63323169 0.31979646 0.21125076
0.29409613 0.04198885 0.37086331
0.11128884 0.02796556 0.66809017
0.04309863 0.82723998 0.79034726
0.57125316 0.25624631 0.45807687
0.59472401 0.38928496 0.68546162
0.92263607 0.03055730 0.78823541
0.77379271 0.21587410 0.67651606
0.21985890 0.89691420 0.54400145
0.45240552 0.85494649 0.63906408
0.73587604 0.49101902 0.06929349
0.61028895 0.69252993 0.00611010
0.06935802 0.08875879 0.25101057
0.83525956 0.08093079 0.20176550
0.05727436 0.61292264 0.67311303
0.25596160 0.73030464 0.74350734
0.21873465 0.51266662 0.02276283
0.11461508 0.73246601 0.07125554
0.43375348 0.46464178 0.50634387
0.34768756 0.69068147 0.49753081
0.30571477 0.50376179 0.66972035
0.18425400 0.42039420 0.47509035
0.20041240 0.93681070 0.90419525
0.15092243 0.13677593 0.86730387
0.11591760 0.68538841 0.45535733
0.24193263 0.61422724 0.24456977
0.49978876 0.97646456 0.46209989
0.72259353 0.96978337 0.68654300
0.84704271 0.58193552 0.48287757
0.59950521 0.14611014 0.82458625
0.20073485 0.22796803 0.43153181
0.96283697 0.86979726 0.55993882
0.59239238 0.60515097 0.42122217
0.34924760 0.91128065 0.26759982
0.53327260 0.63553923 0.65885455
0.71952876 0.56300794 0.82918429
0.48922857 0.12132719 0.26030232
0.50385962 0.52197175 0.13158477
0.39378838 0.25937690 0.64573312
0.35946967 0.71029038 0.04065544
0.84814459 0.69297779 0.02753626
-0.00464678 0.03465498 0.02603176
0.14712198 0.35891067 0.59077560
0.76173710 0.78469461 0.85963951
0.63600556 0.01477899 0.43767971
0.80753095 0.23173518 0.92079345
0.82944759 0.72937972 0.75110975