KC3P opt. all (VASP)
1
14.880187 0.000000 0.000000
0.000000 14.880187 0.000000
0.000000 0.000000 12.674315
C Si O
13 65 138
Direct configuration= 1
0.00441327 0.97818300 0.97263400
0.06375440 0.05919350 0.90390500
0.11894000 0.64550900 0.15587600
0.25970900 0.63417800 0.05806260
0.17911100 0.53906700 0.39513200
0.12724900 0.82692000 0.33861800
0.09907480 0.79373000 0.17636000
0.02661780 0.71075300 0.81006900
0.48802300 0.13649900 0.91078200
0.38258600 0.35614500 0.22306700
0.26388000 0.69041500 0.94138500
0.33521300 0.68659100 0.85229400
0.60765100 0.35943000 0.30563600
0.15979400 0.19392600 0.09977170
0.06628620 0.03739000 0.23371500
0.20081500 0.18038000 0.34301900
0.96867200 0.17070400 0.68451900
0.17241700 0.18575000 0.65381300
0.98743400 0.96508400 0.71014900
0.14698100 0.11982100 0.87831300
0.09378530 0.41371400 0.06767460
0.20350300 0.57951700 0.15503700
0.03573350 0.31277200 0.28029100
0.02006810 0.38102000 0.67665500
0.25520000 0.38208800 0.73706500
0.96508800 0.31246900 0.90958300
0.13308800 0.52502500 0.85489700
0.88613800 0.59886100 0.98938400
0.19401500 0.89901000 0.11107200
0.03619450 0.70557400 0.17899100
0.97343800 0.63742700 0.42567100
0.07497830 0.80824600 0.57758600
0.16252200 0.87332700 0.86335700
0.31069000 0.07501090 0.01380940
0.54647100 0.19202500 0.14536500
0.49217400 0.89308100 0.34136700
0.51813700 0.10675100 0.36591400
0.32891400 0.10476100 0.51388800
0.53163900 0.18775600 0.67280400
0.26331500 0.84346600 0.66408600
0.44319300 0.41964500 0.14210900
0.50713900 0.62008500 0.19269600
0.37575600 0.27781700 0.29838100
0.52810800 0.52466400 0.44559100
0.15511400 0.34803900 0.49168600
0.50008100 0.43067600 0.65451500
0.36467200 0.30218600 0.53556900
0.43083700 0.42803400 0.89802600
0.61545400 0.72205900 0.01488580
0.41969500 0.80229100 0.11962400
0.31222600 0.82254200 0.43981400
0.35514400 0.62523100 0.49189000
0.62645500 0.83228100 0.51924500
0.33361800 0.57466100 0.73205700
0.41720800 0.79214600 0.79733900
0.67848300 0.93777200 0.99000300
0.84018800 0.21892100 0.07698260
0.69674200 0.05031620 0.20673600
0.90246200 0.15358900 0.30260900
0.75224400 0.98628600 0.46885600
0.80842800 0.17730300 0.52981900
0.51007500 0.97689600 0.75624000
0.81844200 0.07245030 0.92020700
0.68805500 0.35507900 0.05796920
0.93263900 0.51096900 0.20139800
0.77032200 0.48807500 0.35147700
0.66829600 0.34463800 0.54742000
0.84506900 0.49543900 0.58786900
0.61815600 0.33214500 0.83407100
0.79088900 0.44922800 0.87968500
0.53939200 0.61268100 0.81536300
0.84010300 0.78822600 0.05966550
0.66328300 0.67251700 0.34238300
0.76250500 0.84814100 0.27183600
0.65981700 0.62612300 0.61361900
0.83934100 0.80099200 0.48352400
0.64279300 0.80868400 0.77592500
0.84477600 0.84836600 0.82095400
0.10041700 0.10382600 0.14312400
0.09885700 0.29995800 0.18496000
0.25692600 0.14777700 0.08895220
0.14874700 0.09462210 0.30549700
0.26969400 0.12727700 0.41913500
0.08740470 0.27357600 0.37112300
0.27875500 0.23158000 0.28990800
0.06662340 0.17248500 0.63942600
0.25081400 0.12010400 0.60207600
0.98216900 0.27603300 0.79363800
0.37993500 0.30743000 0.41289700
0.97200700 0.07064290 0.71418300
0.23914900 0.06633740 0.92325100
0.13341600 0.18491600 0.97484600
0.17339400 0.17579000 0.77733600
0.10384500 0.49765800 0.97486500
0.17771900 0.46679800 0.11147400
0.07089580 0.37077700 0.56581100
0.18144600 0.44078300 0.44432400
0.09029430 0.57375400 0.43883600
0.20640300 0.55503800 0.27430800
0.11189700 0.41274800 0.73596400
0.21889100 0.30919600 0.57592500
0.21190300 0.41397300 0.84320200
0.26631300 0.58391500 0.44717400
0.33845800 0.37216600 0.80299900
0.21730000 0.58838800 0.84676100
0.95210800 0.66430700 0.92363300
0.28740000 0.48424900 0.69971300
0.18498700 0.87542500 0.98456700
0.28917200 0.85395300 0.11923100
0.06298900 0.96450600 0.07956700
0.28594000 0.99019100 0.07570380
0.22926700 0.81533000 0.36770300
0.12918800 0.90950300 0.26911900
0.46825000 0.85642600 0.22659800
0.02784800 0.68743100 0.51657600
0.17414600 0.79665100 0.62273500
0.02958690 0.90640300 0.62244000
0.08037280 0.82998700 0.45228600
0.02270910 0.72322600 0.68632000
0.15312200 0.76965400 0.87122900
0.04236540 0.93668200 0.80933000
0.22806400 0.88390000 0.77158100
0.53346900 0.16833700 0.01975730
0.63539700 0.12356000 0.16008500
0.53428400 0.40759500 0.20133000
0.59649000 0.28243100 0.15030400
0.49360500 0.00596702 0.32807000
0.61444200 0.07438030 0.32985100
0.43982900 0.19266100 0.27371200
0.57567300 0.22560500 0.30835000
0.42940200 0.09671500 0.47956000
0.54569400 0.08362780 0.68617600
0.40484900 0.21274400 0.57987300
0.61175400 0.25725000 0.57275800
0.47805900 0.19146300 0.79730100
0.51032500 0.03819300 0.86021500
0.38979900 0.11794200 0.94846300
0.60804400 0.21878800 0.74187200
0.42192700 0.40541500 0.01579670
0.45195800 0.52696200 0.17654200
0.43703800 0.71454600 0.19181100
0.59579200 0.65077000 0.92014500
0.59063900 0.39770200 0.41743600
0.43455200 0.57530700 0.43606600
0.57696600 0.63910700 0.28571400
0.42554100 0.36265400 0.60595400
0.59756200 0.39021100 0.63645200
0.49608200 0.49282900 0.56107100
0.60053900 0.59841600 0.47902100
0.52345300 0.37398800 0.86704300
0.48363500 0.51861700 0.89881700
0.42756600 0.53249900 0.74143100
0.61907300 0.59751200 0.72166900
0.57452500 0.64978900 0.09335080
0.50928900 0.78665500 0.05033060
0.63461400 0.82181000 0.89171600
0.33206000 0.75011400 0.00251379
0.56394200 0.84806200 0.42115400
0.39451200 0.86808300 0.39187400
0.65320500 0.97464900 0.12925200
0.34781100 0.73056200 0.47138000
0.70414900 0.77477200 0.46648800
0.29689500 0.87375500 0.54822300
0.67839100 0.92527100 0.52397500
0.33791100 0.61076100 0.61565900
0.50472800 0.74473600 0.77689300
0.35552700 0.80244900 0.69869800
0.45506400 0.89587900 0.79493600
0.71648700 0.02352120 0.90964900
0.80103300 0.16216600 0.98645300
0.77366200 0.29645100 0.07886680
0.91983600 0.25045600 0.00358398
0.81696200 0.13463300 0.21713100
0.97113700 0.07620630 0.27860200
0.86375200 0.17465000 0.41947800
0.96070500 0.24171300 0.26936900
0.76330300 0.08177590 0.51740500
0.88972800 0.17906500 0.60999800
0.74878700 0.26657300 0.54244000
0.98451300 0.47607400 0.63767800
0.60410800 0.91044400 0.75537900
0.91157500 0.02267350 0.97890100
0.65616500 0.31333700 0.94876800
0.88976800 0.38347800 0.88912800
0.74288400 0.43530300 0.01080840
0.99379100 0.42483200 0.20180700
0.92307600 0.54888000 0.08526800
0.90762500 0.52782900 0.90244000
0.70347400 0.41154300 0.30510600
0.84479400 0.48332900 0.26598200
0.72332300 0.58612200 0.31506300
0.96360200 0.59473500 0.25965900
0.76904200 0.44637000 0.52364700
0.88082800 0.40472500 0.63281800
0.75412000 0.58518600 0.63086500
0.87466200 0.53608000 0.45734000
0.69758900 0.40068000 0.81531000
0.03634530 0.36012300 0.98040000
0.77957600 0.55317300 0.91108300
0.05176200 0.60417300 0.79827600
0.75411300 0.73489100 0.03927640
0.91074700 0.71726800 0.08215570
0.77492700 0.01688440 0.05987770
0.91767000 0.86782800 0.95501400
0.69876500 0.76092600 0.27771900
0.03989220 0.71431500 0.30274200
0.74095900 0.97430600 0.34886200
0.81398700 0.83211700 0.16831100
0.83686700 0.81345900 0.36349100
0.89287400 0.71133500 0.46962500
0.64367700 0.72600800 0.62556600
0.83930500 0.91273600 0.49518100
0.74858900 0.83145900 0.76947000
0.91644600 0.75612700 0.79863800
0.76265000 0.87811700 0.96165500
0.89703200 0.91395900 0.74269300
KC3P opt. all (VASP)
1
15.004659 -0.019961 0.099077
-0.019961 15.082678 -0.079627
0.084390 -0.067823 12.793942
C Si O
13 65 138
Direct configuration= 2
0.00680610 0.99567037 0.97661508
0.03117192 0.02811845 0.91411061
0.12793542 0.64650739 0.13995184
0.26046161 0.64507850 0.03301317
0.18000121 0.54826485 0.40193209
0.13822784 0.83099005 0.34940942
0.12307522 0.81492141 0.16730398
0.02354613 0.70103120 0.78979255
0.47614593 0.12877924 0.90333109
0.38025535 0.38027968 0.19840732
0.28240318 0.68627840 0.95067855
0.33104469 0.68830809 0.85621286
0.61147162 0.36633440 0.31579587
0.15535402 0.18271523 0.09991907
0.07212815 0.03825287 0.23346426
0.19787719 0.17548167 0.34811020
0.97245113 0.17624065 0.69632688
0.17953623 0.18613308 0.65065694
0.98051995 0.96058376 0.71360014
0.17699594 0.12425481 0.88101719
0.09119332 0.42050016 0.06235282
0.20770660 0.55839786 0.15606883
0.02419627 0.32520172 0.26486084
0.01970279 0.38830885 0.67702693
0.24521099 0.39356445 0.72819543
0.95611846 0.31020514 0.92267088
0.12858751 0.52149106 0.85526066
0.88289243 0.60904154 0.98052029
0.19020498 0.89696999 0.10447979
-0.00637065 0.70238205 0.17992996
0.97654169 0.63611111 0.41814860
0.06913691 0.79812967 0.58126626
0.14999377 0.87611487 0.87166999
0.30649563 0.08000197 0.01351013
0.55433584 0.18649767 0.15266833
0.47800589 0.90055412 0.33457419
0.51056471 0.11268832 0.36435091
0.33626549 0.11110495 0.52061091
0.52347292 0.18922479 0.66540397
0.26138754 0.84109625 0.65494388
0.43875721 0.42567330 0.13542006
0.49990362 0.63224230 0.17846383
0.37344842 0.25144918 0.30390049
0.52645299 0.51720814 0.45114170
0.13901556 0.35389943 0.47812429
0.49332837 0.42886292 0.66056997
0.36578969 0.30319935 0.53816194
0.42888951 0.42143221 0.88154072
0.61338432 0.72849275 0.00968206
0.41853175 0.80222334 0.12853705
0.31165606 0.82697828 0.44286091
0.34593634 0.62844271 0.49647967
0.63130240 0.83079756 0.52336841
0.31978011 0.58198489 0.73742146
0.40294499 0.79475690 0.80617361
0.68644560 0.94939289 0.99596884
0.84151996 0.21325579 0.08090225
0.70050393 0.05021750 0.20924048
0.89383034 0.15715864 0.30222884
0.75836765 0.97638143 0.48089537
0.80538584 0.18470445 0.52077106
0.52807570 0.98920144 0.75596772
0.81322778 0.06477848 0.93360130
0.67992743 0.34505941 0.05740971
0.92400201 0.51005855 0.20199409
0.76989222 0.49465554 0.35996566
0.66924802 0.34546742 0.54537567
0.84603016 0.51038007 0.57738565
0.61661666 0.32101519 0.83194878
0.78971653 0.43962422 0.89315771
0.53748254 0.60986250 0.82355231
0.83929409 0.80898471 0.04576012
0.67036376 0.67582186 0.34514696
0.77018658 0.84528990 0.28767926
0.66010470 0.61319712 0.60289809
0.83243050 0.80574177 0.47995637
0.64167603 0.81257299 0.75841258
0.85654063 0.84392976 0.83334744
0.09979314 0.11483502 0.13258127
0.11368436 0.29816539 0.15902873
0.26029314 0.15745253 0.09719744
0.14369009 0.09087410 0.31111125
0.26646629 0.12627158 0.41686841
0.10426981 0.27150098 0.39869562
0.27126688 0.23628229 0.28022310
0.07160270 0.17776000 0.62777695
0.24678616 0.11901727 0.61000349
0.98538557 0.26671517 0.77403492
0.38001345 0.31347123 0.43326345
0.96910483 0.06344780 0.71776727
0.23032457 0.06676936 0.90524120
0.12735078 0.19817670 0.98076123
0.17633841 0.17838275 0.77678981
0.09789137 0.50153741 0.96616436
0.18607506 0.46576740 0.12498983
0.06792722 0.35933421 0.55559139
0.18642768 0.45029957 0.43268155
0.10490900 0.56588060 0.42861447
0.20689595 0.54826738 0.30076932
0.10783265 0.41557028 0.73984733
0.23761130 0.29661554 0.58800727
0.19970277 0.41804499 0.86325260
0.24520545 0.57335699 0.43575251
0.37291482 0.36478993 0.82489002
0.22334644 0.58902308 0.84278781
0.95651428 0.66557408 0.92348889
0.27621662 0.47650890 0.68959186
0.18378131 0.88361352 0.98497720
0.30551877 0.84038635 0.12989796
0.05566365 0.96385865 0.07791969
0.28479408 0.98507128 0.08713370
0.20801030 0.81490432 0.35439183
0.12310857 0.91488028 0.27600482
0.47082455 0.86201399 0.22005601
0.03630261 0.69180052 0.52590618
0.17184042 0.79204562 0.62341190
0.03453160 0.90127742 0.60851276
0.08436426 0.83685090 0.43114400
0.02692049 0.72677433 0.69634466
0.14400783 0.75190546 0.86597746
0.06142811 0.93509847 0.82530628
0.23518811 0.89708718 0.76646221
0.52707752 0.16417213 0.00026592
0.62875074 0.13444327 0.15246486
0.55220994 0.40771380 0.21613484
0.60825632 0.29768260 0.13700523
0.48449803 -0.00656370 0.32856811
0.63064742 0.07714785 0.33171165
0.44179559 0.17988949 0.26883216
0.58166479 0.22638668 0.31731716
0.43928557 0.08913800 0.47132745
0.54268853 0.06436654 0.67701373
0.40155722 0.20365591 0.58854397
0.59404776 0.24124175 0.56795973
0.46526590 0.19024624 0.81940621
0.50988952 0.04819256 0.87911352
0.40710781 0.12344965 0.94219411
0.63367059 0.23962296 0.76542286
0.41753660 0.40252016 0.02905938
0.44977892 0.53708046 0.17462475
0.43398256 0.69611169 0.19661742
0.59546152 0.64872235 0.90587703
0.58481786 0.39849231 0.41436909
0.43646762 0.57721521 0.42266923
0.56692232 0.63619102 0.29008202
0.42471341 0.36725819 0.61314995
0.60348127 0.39672517 0.64644098
0.49883485 0.50327160 0.55154109
0.61458768 0.60815843 0.48546709
0.52154778 0.36914768 0.85592810
0.49170040 0.53779357 0.90156130
0.45191399 0.52761071 0.73911059
0.60418541 0.58997932 0.73825342
0.57642998 0.64187694 0.10532164
0.51592482 0.79197238 0.03754098
0.62622596 0.81482123 0.92929983
0.33121969 0.74955510 0.00290589
0.55837027 0.84655950 0.41713171
0.40270957 0.87630679 0.38892913
0.64549342 0.95845666 0.12673458
0.35441883 0.71740572 0.47502949
0.71392985 0.76430707 0.46324557
0.29531058 0.88573638 0.55337663
0.67196112 0.92944597 0.53407343
0.34063886 0.62066358 0.61097159
0.52412319 0.72586809 0.77379901
0.35440552 0.79785077 0.69235369
0.44179773 0.89212489 0.79960217
0.71022161 0.02611402 0.89621249
0.79352625 0.15578650 0.97617471
0.77420486 0.29831800 0.09476321
0.93146088 0.25095297 0.00446786
0.81918075 0.14022100 0.21380339
0.97530200 0.06653480 0.28076474
0.86729039 0.17501120 0.41348084
0.94884360 0.23984593 0.26557082
0.75972206 0.08138783 0.52314890
0.88562775 0.18372230 0.61091790
0.75990761 0.26770699 0.54003290
0.98259287 0.49119967 0.64182041
0.60181171 0.91721984 0.74047384
0.92194438 0.01949372 0.97841822
0.65034398 0.30212213 0.95161652
0.87365061 0.38787105 0.88264214
0.74443165 0.44342690 0.01142666
0.00521975 0.41171023 0.20116254
0.92328636 0.54107449 0.09477491
0.91502657 0.52054703 0.88857387
0.69583150 0.40145173 0.29777153
0.84757763 0.47774620 0.26069157
0.72823087 0.58464406 0.32265789
0.96785630 0.60663625 0.27297113
0.74620689 0.43377338 0.50832540
0.87936606 0.39036527 0.64234208
0.76993199 0.57888988 0.62756503
0.88041655 0.54020588 0.46069884
0.71223380 0.41165541 0.80632173
0.04449834 0.35791024 0.98597689
0.77437457 0.56489406 0.90927266
0.05152380 0.61046725 0.80157978
0.73126778 0.71832448 0.03246817
0.92598543 0.70546180 0.09213580
0.77932278 0.01765261 0.07053900
0.91170429 0.86228744 0.95464705
0.69077699 0.75927743 0.27473778
0.03431588 0.71519152 0.32511473
0.74141194 0.96945330 0.32165484
0.81749675 0.84319995 0.17061602
0.83360198 0.81917617 0.33502500
0.88746522 0.70711487 0.47462849
0.63699680 0.75417775 0.62960415
0.84084379 0.91528182 0.50606681
0.75196438 0.82681650 0.75979707
0.91421307 0.75709619 0.79959367
0.77372498 0.87042428 0.96250114
0.88946882 0.91998840 0.73935705
KC3P opt. all (VASP)
1
14.939001 -0.009432 0.046815
-0.009432 14.975865 -0.037624
0.039875 -0.032047 12.730839
C Si O
13 65 138
Direct configuration= 3
0.00555420 0.98655848 0.97448770
0.04826813 0.04428883 0.90874578
0.12318210 0.64601909 0.14830699
0.25998699 0.63946382 0.04607181
0.17954927 0.54346147 0.39835222
0.13251327 0.82883916 0.34380109
0.11047869 0.80389785 0.17206526
0.02510007 0.70614035 0.80040804
0.48234267 0.13282231 0.90720184
0.38138594 0.36777872 0.21120700
0.27274298 0.68839692 0.94591008
0.33323566 0.68740808 0.85414244
0.60949807 0.36271474 0.31047945
0.15768476 0.18855229 0.09986034
0.06907066 0.03780045 0.23361615
0.19943234 0.17802094 0.34545349
0.97050504 0.17332897 0.69015346
0.17580233 0.18593632 0.65233387
0.98415015 0.96292238 0.71178314
0.16129878 0.12192075 0.87971111
0.09252909 0.41698268 0.06510155
0.20552478 0.56938362 0.15561490
0.03017821 0.31877691 0.27283776
0.01989008 0.38451489 0.67680751
0.25040289 0.38761931 0.73275313
0.96085077 0.31135866 0.91580217
0.13094536 0.52333241 0.85506383
0.88455744 0.60376628 0.98510641
0.19218018 0.89804970 0.10791606
0.01590193 0.70406973 0.17927732
0.97489682 0.63681150 0.42209663
0.07221042 0.80338980 0.57935203
0.15657036 0.87465292 0.86726590
0.30868564 0.07740800 0.01363341
0.55024657 0.18935182 0.14890131
0.48539286 0.89669038 0.33804261
0.51451751 0.10960714 0.36511793
0.33243507 0.10778265 0.51710675
0.52772223 0.18848325 0.66923343
0.26237063 0.84235228 0.65972142
0.44105406 0.42255468 0.13887826
0.50363878 0.62595356 0.18583297
0.37468960 0.26516036 0.30109193
0.52734012 0.52107648 0.44825831
0.14739358 0.35089216 0.48512754
0.49687996 0.42979685 0.65738418
0.36521191 0.30266514 0.53680811
0.42986437 0.42490796 0.89016940
0.61444744 0.72515804 0.01237235
0.41916651 0.80223843 0.12387460
0.31196018 0.82466275 0.44125194
0.35076458 0.62676668 0.49403346
0.62877962 0.83155664 0.52123793
0.32703012 0.57817007 0.73453831
0.41043076 0.79338700 0.80149047
0.68228970 0.94332568 0.99284573
0.84083848 0.21619404 0.07887755
0.69854332 0.05026045 0.20794718
0.89834241 0.15530761 0.30238103
0.75520613 0.98150368 0.47466040
0.80694577 0.18087580 0.52546327
0.51864966 0.98278583 0.75614307
0.81600006 0.06874321 0.92660514
0.68418442 0.35028069 0.05770161
0.92852276 0.51053680 0.20165056
0.77013754 0.49121121 0.35550646
0.66874341 0.34503992 0.54644521
0.84548648 0.50262825 0.58281983
0.61742323 0.32681348 0.83308762
0.79037593 0.44459149 0.88614318
0.53850741 0.61131140 0.81927396
0.83966244 0.79821445 0.05295667
0.66666540 0.67409066 0.34372048
0.76621645 0.84673134 0.27943987
0.65993143 0.61994908 0.60854381
0.83603200 0.80328288 0.48177749
0.64220632 0.81059089 0.76754748
0.85042542 0.84620150 0.82693258
0.10008113 0.10913076 0.13805278
0.10585260 0.29914916 0.17264623
0.25854933 0.15239549 0.09287081
0.14635459 0.09281491 0.30816890
0.26814887 0.12680232 0.41804312
0.09552930 0.27250482 0.38436112
0.27515263 0.23386285 0.28523892
0.06896005 0.17503871 0.63386784
0.24891730 0.11956695 0.60584779
0.98365157 0.27160826 0.78432265
0.38002814 0.31027937 0.42260072
0.97063845 0.06718589 0.71590565
0.23488784 0.06659276 0.91461602
0.13053219 0.19126566 0.97760250
0.17479471 0.17703271 0.77707878
0.10097781 0.49954288 0.97067468
0.18174403 0.46626641 0.11796360
0.06945792 0.36531535 0.56095715
0.18378095 0.44537083 0.43875529
0.09723872 0.56999227 0.43404085
0.20672033 0.55172860 0.28696451
0.10996839 0.41409512 0.73779232
0.22786186 0.30312181 0.58180952
0.20614136 0.41588699 0.85271160
0.25622130 0.57889271 0.44167011
0.35495822 0.36855406 0.81361306
0.22017119 0.58869781 0.84488662
0.95420789 0.66491202 0.92357794
0.28204263 0.48056836 0.69486094
0.18440774 0.87935183 0.98473147
0.29700753 0.84741078 0.12443343
0.05949146 0.96420435 0.07875302
0.28543057 0.98770969 0.08117235
0.21909180 0.81517142 0.36126360
0.12630558 0.91206973 0.27236430
0.46945472 0.85911945 0.22346721
0.03190409 0.68949890 0.52105031
0.17305166 0.79444236 0.62306372
0.03190738 0.90397426 0.61582773
0.08220945 0.83332564 0.44218678
0.02474437 0.72490132 0.69111134
0.14877239 0.76116078 0.86874243
0.05150356 0.93587225 0.81703934
0.23143726 0.89023140 0.76912348
0.53036676 0.16638969 0.01043973
0.63219797 0.12880166 0.15638506
0.54287549 0.40760515 0.20846999
0.60205152 0.28976849 0.14395347
0.48927219 -0.00003738 0.32831146
0.62217326 0.07569225 0.33079591
0.44076106 0.18654627 0.27143162
0.57855603 0.22595480 0.31265264
0.43409598 0.09309394 0.47569429
0.54424690 0.07441418 0.68185206
0.40331088 0.20836749 0.58402858
0.60330736 0.24959610 0.57044742
0.47202424 0.19083624 0.80780617
0.51016609 0.04294446 0.86920304
0.39803070 0.12058635 0.94552248
0.62031932 0.22870731 0.75315151
0.41987430 0.40399856 0.02211989
0.45090644 0.53182049 0.17558517
0.43560753 0.70569622 0.19415283
0.59559390 0.64982170 0.91333876
0.58785361 0.39809213 0.41594574
0.43542485 0.57625226 0.42967197
0.57219139 0.63770510 0.28776807
0.42516438 0.36484571 0.60937110
0.60040958 0.39330758 0.64122362
0.49735970 0.49785747 0.55649880
0.60725057 0.60306359 0.48212371
0.52251511 0.37169408 0.86174469
0.48747617 0.52780165 0.90009776
0.43917299 0.53014375 0.74043758
0.61202752 0.59387067 0.72955050
0.57547388 0.64596523 0.09909897
0.51241220 0.78923059 0.04423450
0.63072917 0.81837587 0.90964715
0.33166082 0.74984561 0.00269939
0.56127429 0.84735464 0.41921607
0.39840688 0.87202827 0.39047470
0.64953121 0.96689473 0.12807134
0.35098157 0.72423961 0.47319155
0.70881060 0.76975434 0.46501349
0.29614651 0.87948990 0.55063818
0.67535170 0.92725384 0.52875646
0.33919136 0.61551915 0.61340025
0.51398037 0.73568168 0.77555544
0.35497669 0.80025946 0.69567956
0.44875412 0.89407663 0.79712208
0.71345811 0.02480039 0.90320068
0.79742748 0.15913575 0.98153640
0.77396628 0.29730870 0.08645190
0.92538166 0.25068442 0.00405139
0.81800649 0.13731915 0.21553331
0.97313598 0.07156025 0.27968262
0.86542145 0.17483490 0.41662811
0.95503892 0.24083452 0.26751379
0.76161253 0.08157873 0.52013390
0.88777233 0.18129911 0.61040551
0.75408211 0.26711498 0.54133219
0.98359934 0.48331941 0.63959890
0.60296467 0.91373001 0.74823208
0.91652044 0.02114271 0.97872277
0.65340513 0.30795592 0.95014059
0.88206031 0.38561086 0.88595222
0.74361835 0.43919649 0.01108355
-0.00075217 0.41853299 0.20158802
0.92320949 0.54511426 0.08983269
0.91111869 0.52436432 0.89587382
0.69981489 0.40672588 0.30160623
0.84610962 0.48066219 0.26348567
0.72568665 0.58539210 0.31871344
0.96566175 0.60040839 0.26599294
0.75811643 0.44038037 0.51628079
0.88016851 0.39781713 0.63740531
0.76165461 0.58216364 0.62937395
0.87741318 0.53804689 0.45895345
0.70453868 0.40595470 0.81104278
0.04025100 0.35904325 0.98310256
0.77708245 0.55880183 0.91015979
0.05165387 0.60718395 0.79983190
0.74321028 0.72697755 0.03598727
0.91805081 0.71157240 0.08702004
0.77705394 0.01722483 0.06498271
0.91482787 0.86517579 0.95483259
0.69494822 0.76014777 0.27626877
0.03729819 0.71468663 0.31339733
0.74109837 0.97204231 0.33589084
0.81565994 0.83742429 0.16938978
0.83522262 0.81626978 0.34986965
0.89031232 0.70930306 0.47200542
0.64048437 0.73951242 0.62737568
0.84006903 0.91393032 0.50037588
0.75017330 0.82925301 0.76488082
0.91538337 0.75659106 0.79908206
0.76793885 0.87441834 0.96212864
0.89341159 0.91686345 0.74105031
KC3P opt. all (VASP)
1
14.425479 -0.045741 0.101935
-0.045685 14.552813 -0.110252
0.086615 -0.093830 12.380117
C Si O
13 65 138
Direct configuration= 4
0.00522123 0.00186715 0.98943610
0.04226903 0.03040364 0.90587704
0.12229558 0.65557364 0.13649157
0.25505734 0.64500535 0.02855029
0.18072573 0.55283698 0.40281250
0.13582398 0.83490490 0.36149482
0.12219715 0.81309899 0.16631154
0.02573436 0.69342975 0.77256027
0.47455652 0.12624341 0.89890038
0.36308581 0.35516132 0.22940963
0.29548536 0.68583252 0.95587597
0.32981984 0.68832459 0.85470691
0.61424828 0.37523302 0.31843618
0.15469869 0.18720384 0.09714727
0.07478214 0.03989241 0.23018990
0.19513068 0.17673811 0.34934279
0.97158505 0.17703205 0.69580072
0.17894140 0.18955196 0.64986640
0.98811597 0.95091986 0.71572685
0.15147137 0.13177299 0.88770519
0.09665822 0.42861269 0.06245154
0.20868493 0.55601939 0.16216473
0.02918629 0.32337015 0.26096579
0.01540187 0.39820284 0.66934558
0.24521811 0.39340530 0.74951197
0.95419313 0.31879085 0.91495464
0.13267071 0.52171725 0.84981254
0.88239925 0.60158774 0.97679333
0.19863954 0.89299961 0.10567547
-0.00143111 0.70443883 0.18481089
0.98523221 0.64352992 0.41751009
0.06603213 0.78809254 0.57574544
0.14711640 0.86605258 0.86043983
0.30580742 0.07908576 0.01324389
0.55547096 0.19886388 0.14647760
0.48649860 0.89959838 0.32852165
0.51323842 0.10742702 0.35865992
0.33914140 0.11695315 0.52120703
0.53419689 0.19009239 0.67737100
0.25875467 0.83967398 0.66271909
0.46051305 0.44725371 0.12726249
0.50147359 0.63094538 0.17980081
0.37521752 0.26774082 0.29596468
0.52968276 0.52345042 0.43914795
0.14505924 0.35625589 0.46921526
0.49469188 0.43980641 0.65891974
0.36475232 0.30026636 0.56112324
0.43097637 0.42335869 0.88354715
0.61067521 0.72544718 0.00519773
0.42186435 0.79882557 0.13417573
0.31302706 0.82381665 0.44074245
0.34063663 0.60844922 0.48590595
0.63134920 0.82618530 0.51591515
0.32043990 0.57871733 0.73905200
0.40985582 0.78777774 0.80532093
0.69764494 0.95325460 0.00159754
0.83708363 0.21114396 0.07615728
0.69418445 0.05055945 0.20417517
0.89711881 0.15018255 0.29643542
0.75832712 0.97736505 0.47480298
0.81094723 0.17836186 0.51856832
0.52743717 0.99147304 0.76725866
0.80872612 0.05242034 0.94376968
0.67871928 0.34227095 0.05660073
0.93231852 0.51197840 0.20964679
0.76965937 0.49118852 0.36123627
0.66611551 0.34015555 0.54897318
0.84613665 0.50224209 0.57652678
0.62447844 0.31718693 0.82906151
0.78190114 0.44464523 0.90014611
0.53072864 0.60805169 0.82950626
0.83350496 0.80913093 0.03916233
0.66357425 0.67352497 0.34054018
0.75605916 0.85006666 0.26998326
0.65742111 0.61440224 0.61218813
0.83107140 0.80112562 0.46463394
0.63900456 0.81439780 0.77140978
0.85905348 0.83992164 0.83851913
0.09298233 0.11106360 0.13709156
0.11609364 0.29534786 0.15473723
0.26541233 0.16108107 0.09730832
0.14090598 0.08883283 0.31251736
0.27184287 0.12356941 0.42523216
0.10856471 0.27468964 0.39697608
0.26209542 0.23664034 0.27699630
0.07262104 0.18025463 0.62333496
0.25023445 0.11480223 0.60913327
0.98473606 0.26355574 0.77244729
0.38144580 0.31308870 0.41200634
0.96856092 0.06754693 0.71835195
0.25019558 0.05467556 0.91169193
0.12678650 0.20138063 0.97377455
0.17757184 0.18096014 0.77507180
0.09331344 0.50271600 0.97157689
0.18534241 0.46014876 0.12607977
0.05850002 0.35481530 0.56182936
0.18702747 0.44290104 0.43129007
0.10867979 0.56391219 0.42339121
0.20467532 0.54661101 0.29717017
0.10386016 0.41646788 0.73963469
0.23951817 0.29519881 0.58522402
0.20170149 0.41862829 0.86564953
0.24667045 0.57593356 0.44136957
0.37441197 0.36753465 0.82569236
0.22384926 0.58435224 0.83657605
0.95830441 0.66637191 0.92506904
0.27748182 0.48430372 0.68247487
0.18379202 0.88730799 0.98152119
0.31051407 0.83511860 0.13542637
0.05045244 0.96475211 0.07674631
0.28472808 0.99015182 0.08634214
0.21378556 0.81369668 0.35635133
0.11939466 0.91720791 0.27609384
0.47099953 0.86197731 0.21252949
0.03948990 0.69463387 0.52715414
0.16982058 0.78868498 0.62164856
0.03292203 0.90287596 0.60920539
0.08789065 0.84049455 0.42310309
0.03062717 0.72802566 0.70728632
0.13831093 0.75554852 0.86198820
0.06706249 0.93531325 0.82397088
0.23258993 0.90232102 0.77114872
0.52671111 0.16397202 -0.00315188
0.63910945 0.12579906 0.15208601
0.55425955 0.41018253 0.22684060
0.61254921 0.29859540 0.12804158
0.48448909 0.00405196 0.32914034
0.63145437 0.07885547 0.33335342
0.44269841 0.16958230 0.26718294
0.58574992 0.22802098 0.32068944
0.44223013 0.08681549 0.46645380
0.53985588 0.06374367 0.67137688
0.39778192 0.20116967 0.59213849
0.58757288 0.23724545 0.56550232
0.46355450 0.18806845 0.82482929
0.51133347 0.04942469 0.88267902
0.39697688 0.12112472 0.94712084
0.63104061 0.24657551 0.76888759
0.41619084 0.40288601 0.01367700
0.44853178 0.53599226 0.17163831
0.42454577 0.70083867 0.19463342
0.60026179 0.65367094 0.91126205
0.58098851 0.39858727 0.41278677
0.43284978 0.58059543 0.41779876
0.56853928 0.63558655 0.29884575
0.42040795 0.36537195 0.61416126
0.60480788 0.39962939 0.64857274
0.49819616 0.49681420 0.57143090
0.62005980 0.60975926 0.48948158
0.52229221 0.36837022 0.84888071
0.49045265 0.53792106 0.90551475
0.45107239 0.52614896 0.73113746
0.60903078 0.58846848 0.72329040
0.58437590 0.64424934 0.09814134
0.51305385 0.79433484 0.03670302
0.62410958 0.81426230 0.92647562
0.33039661 0.74891346 0.00465094
0.55887129 0.84511777 0.42069900
0.38383281 0.87165964 0.40028066
0.64207565 0.95375731 0.12617423
0.35193533 0.73843394 0.46785290
0.71867688 0.76210894 0.46438511
0.29600325 0.89176347 0.54481335
0.66915881 0.93107663 0.53922737
0.34017733 0.62122120 0.62327988
0.51837760 0.72521725 0.77518706
0.35298388 0.79338730 0.68773903
0.44321934 0.90115991 0.79964901
0.70750021 0.02468782 0.89032290
0.79363636 0.16448601 0.97873282
0.77887222 0.29598829 0.10312552
0.92959720 0.24311051 0.01467307
0.81873461 0.14349016 0.20947423
0.97195087 0.06675183 0.28335888
0.86628209 0.17556877 0.41582510
0.95008013 0.24579066 0.26193747
0.75878546 0.07964878 0.52394682
0.88854912 0.18505237 0.61623333
0.75457612 0.27753776 0.53938829
0.98095802 0.49774282 0.64328449
0.60357053 0.91582853 0.73434639
0.92439466 0.01739725 0.97994684
0.64770152 0.29739089 0.94884058
0.87662839 0.37803817 0.88186077
0.74023289 0.43986074 0.01709734
0.00679966 0.41202857 0.19996536
0.92016911 0.54290188 0.08291307
0.91656123 0.52261721 0.88759988
0.69193071 0.39703327 0.29452739
0.83896410 0.47162379 0.26803685
0.73082127 0.58553866 0.32766504
0.96444982 0.60133550 0.27345714
0.74144197 0.43267747 0.50225404
0.87563636 0.39188253 0.64121171
0.77199526 0.57814674 0.62445104
0.88206019 0.54122478 0.46127269
0.71364500 0.41054476 0.80543498
0.04234018 0.35236238 0.98138882
0.77709422 0.56762483 0.90896755
0.05100150 0.61633886 0.80282170
0.73182666 0.71747889 0.03352587
0.92529516 0.70985453 0.09847793
0.77991788 0.01769014 0.07391623
0.90748058 0.85586577 0.95594053
0.68918039 0.76272183 0.27209221
0.03215097 0.71766888 0.32440735
0.74433073 0.96370104 0.32001343
0.81873213 0.84770352 0.16655175
0.85165657 0.81442235 0.35760794
0.88106817 0.71022248 0.47640501
0.63515762 0.75821807 0.63153336
0.84221505 0.91354658 0.51032577
0.75429097 0.82463680 0.75809670
0.91125217 0.75777973 0.79946042
0.77553943 0.86948075 0.96467921
0.88322645 0.92115411 0.74168498
KC3P opt. all (VASP)
1
14.665714 -0.028755 0.076149
-0.028725 14.750724 -0.076276
0.064749 -0.064927 12.544191
C Si O
13 65 138
Direct configuration= 5
0.00538791 -0.00553355 0.98219992
0.04518766 0.03710168 0.90728360
0.12269483 0.65099919 0.14214676
0.25741120 0.64237959 0.03695322
0.18015157 0.54831260 0.40064247
0.13424080 0.83194405 0.35297230
0.11649949 0.80866696 0.16907928
0.02539808 0.69960593 0.78599561
0.47832354 0.12943730 0.90289582
0.37199610 0.36122028 0.22064789
0.28448585 0.68701912 0.95113893
0.33147456 0.68788630 0.85442518
0.61194446 0.36918405 0.31458292
0.15614271 0.18786224 0.09844979
0.07200703 0.03888545 0.23184492
0.19722251 0.17735286 0.34746579
0.97106632 0.17523627 0.69307562
0.17741229 0.18781256 0.65105012
0.98621526 0.95668542 0.71387256
0.15623351 0.12702505 0.88380937
0.09463952 0.42301404 0.06370238
0.20718034 0.56243612 0.15905874
0.02964248 0.32118451 0.26666212
0.01754805 0.39163375 0.67288653
0.24774976 0.39059131 0.74142127
0.95740840 0.31522247 0.91532645
0.13182839 0.52250363 0.85234737
0.88343428 0.60265636 0.98079423
0.19551256 0.89542778 0.10678212
0.00697490 0.70427058 0.18210932
0.98020947 0.64029242 0.41972033
0.06903809 0.79547215 0.57751061
0.15169623 0.87021863 0.86372754
0.30719925 0.07828229 0.01342014
0.55292452 0.19428310 0.14762803
0.48594426 0.89821670 0.33309635
0.51385048 0.10849150 0.36177029
0.33588775 0.11252154 0.51922300
0.53107099 0.18929306 0.67346570
0.26051454 0.84096159 0.66127656
0.45103725 0.43536316 0.13282332
0.50250702 0.62855719 0.18268386
0.37495050 0.26650845 0.29842521
0.52853045 0.52232351 0.44352937
0.14615847 0.35370928 0.47685023
0.49574240 0.43498687 0.65814756
0.36501651 0.30137153 0.54943100
0.43042896 0.42411692 0.88674001
0.61249106 0.72532735 0.00864030
0.42057775 0.80044412 0.12923554
0.31251037 0.82422376 0.44099234
0.34555261 0.61729698 0.48984605
0.63010226 0.82877918 0.51849697
0.32363931 0.57845247 0.73686433
0.41014720 0.79047104 0.80349283
0.69020747 0.94843782 -0.00260741
0.83890456 0.21358542 0.07747213
0.69628992 0.05042855 0.20597941
0.89770834 0.15266372 0.29930780
0.75682024 0.97935350 0.47475310
0.80900063 0.17958160 0.52190152
0.52318694 0.98725711 0.76190553
0.81229715 0.06025211 0.93554232
0.68137496 0.34613602 0.05714117
0.93049049 0.51126326 0.20580405
0.76990017 0.49118818 0.35847865
0.66739859 0.34250502 0.54776511
0.84581212 0.50244023 0.57955692
0.62106544 0.32182136 0.83104156
0.78602927 0.44460063 0.89339038
0.53451754 0.60960927 0.82457559
0.83645315 0.80391123 0.04575405
0.66506750 0.67380761 0.34206502
0.76096122 0.84849270 0.27450090
0.65864979 0.61706821 0.61044513
0.83345011 0.80220562 0.47287695
0.64055734 0.81256087 0.76953367
0.85489924 0.84291067 0.83298181
0.09641777 0.11014360 0.13753280
0.11110808 0.29720263 0.16338678
0.26208390 0.15688204 0.09516378
0.14355747 0.09074754 0.31042464
0.27006847 0.12510655 0.42179089
0.10226662 0.27359600 0.39092955
0.26840506 0.23533592 0.28092507
0.07082433 0.17776084 0.62839555
0.24960725 0.11708778 0.60756913
0.98420144 0.26745578 0.77818595
0.38073875 0.31175636 0.41709844
0.96957091 0.06737056 0.71716941
0.24278882 0.06040057 0.91316657
0.12858301 0.19652331 0.97557902
0.17621844 0.17907012 0.77603229
0.09702436 0.50119571 0.97111684
0.18361928 0.46307293 0.12220048
0.06382301 0.35988185 0.56141551
0.18544567 0.44410161 0.43489584
0.10312710 0.56684761 0.42855743
0.20568847 0.54905619 0.29227030
0.10681961 0.41532909 0.73872805
0.23388576 0.29899215 0.58362967
0.20386982 0.41728713 0.85940742
0.25130081 0.57737035 0.44150151
0.36500726 0.36797702 0.81992687
0.22205929 0.58645711 0.84059482
0.95632030 0.66566104 0.92435655
0.27966731 0.48253647 0.68841310
0.18407567 0.88348495 0.98304158
0.30400254 0.84099755 0.13020259
0.05482790 0.96450344 0.07769021
0.28507371 0.98896624 0.08384641
0.21635034 0.81442323 0.35870712
0.12274267 0.91473481 0.27426960
0.47023027 0.86062217 0.21778691
0.03581819 0.69213993 0.52421967
0.17139067 0.79146363 0.62233870
0.03242124 0.90341719 0.61239679
0.08509923 0.83707574 0.43227638
0.02779897 0.72648096 0.69950856
0.14337540 0.75827706 0.86523059
0.05953605 0.93554930 0.82067207
0.23202017 0.89649502 0.77014239
0.52846354 0.16516848 0.00338591
0.63575769 0.12724518 0.15417814
0.54877020 0.40888999 0.21802024
0.60742730 0.29436600 0.13569482
0.48680285 0.00208724 0.32871932
0.62695804 0.07731610 0.33213446
0.44177342 0.17775588 0.26927972
0.58227485 0.22700095 0.31683291
0.43828209 0.08984748 0.47093533
0.54197946 0.06890782 0.67643729
0.40048218 0.20462489 0.58824513
0.59520305 0.24322073 0.56788193
0.46768837 0.18937600 0.81662861
0.51078151 0.04627559 0.87617976
0.39748934 0.12086349 0.94634800
0.62584979 0.23792760 0.76128957
0.41796336 0.40344353 0.01773394
0.44967099 0.53399482 0.17351999
0.42991167 0.70318963 0.19439164
0.59799232 0.65181643 0.91226048
0.58430896 0.39836369 0.41428998
0.43407329 0.57853210 0.42349290
0.57032883 0.63658801 0.29351423
0.42271937 0.36511443 0.61184469
0.60268103 0.39656533 0.64502873
0.49781588 0.49728460 0.56425185
0.61385751 0.60650505 0.48595087
0.52238376 0.36999732 0.85507861
0.48900703 0.53303439 0.90288630
0.44529729 0.52807709 0.73564947
0.61047921 0.59108586 0.72631096
0.58006351 0.64506669 0.09862663
0.51272487 0.79189225 0.04031328
0.62734838 0.81621593 0.91837652
0.33101333 0.74935973 0.00371191
0.56004056 0.84619452 0.41998664
0.39090981 0.87183441 0.39553184
0.64570055 0.96009510 0.12710798
0.35144771 0.73161010 0.47038291
0.71390496 0.76577914 0.46473106
0.29604865 0.88586669 0.54758032
0.67217124 0.92922201 0.53416519
0.33970848 0.61845439 0.61851266
0.51625918 0.73025071 0.77540389
0.35394502 0.79671465 0.69157447
0.44589638 0.89775118 0.79840084
0.71036642 0.02477581 0.89650559
0.79546223 0.16192055 0.98005798
0.77652343 0.29658361 0.09511840
0.92758080 0.24672986 0.00959389
0.81836480 0.14053084 0.21237326
0.97253666 0.06906062 0.28160133
0.86586296 0.17521608 0.41621124
0.95246779 0.24342208 0.26459514
0.76016352 0.08057346 0.52211168
0.88817752 0.18323242 0.61342055
0.75432116 0.27252324 0.54029483
0.98222623 0.49079438 0.64146431
0.60325241 0.91484619 0.74102218
0.92058613 0.01918844 0.97938603
0.65047549 0.30248688 0.94948359
0.87926269 0.38169897 0.88383880
0.74188186 0.43953260 0.01419471
0.00314612 0.41515431 0.20078129
0.92163380 0.54398497 0.08624172
0.91391333 0.52346888 0.89159751
0.69575091 0.40172381 0.29794330
0.84244412 0.47597444 0.26585729
0.72834765 0.58544341 0.32336932
0.96504774 0.60087519 0.26986077
0.74950753 0.43643504 0.50898751
0.87784531 0.39473728 0.63938737
0.76698233 0.58007835 0.62685378
0.87980863 0.53968442 0.46015809
0.70921866 0.40833554 0.80813992
0.04133330 0.35557984 0.98223700
0.77707602 0.56337954 0.90951597
0.05131132 0.61192592 0.80135571
0.73734940 0.72207073 0.03471203
0.92180563 0.71064917 0.09298642
0.77854397 0.01744421 0.06962329
0.91105321 0.86035455 0.95541785
0.69196511 0.76149816 0.27408147
0.03465865 0.71621655 0.31909051
0.74274948 0.96774578 0.32768306
0.81722683 0.84275685 0.16789457
0.84370902 0.81527597 0.35392661
0.88555274 0.70978188 0.47426530
0.63772250 0.74921025 0.62946790
0.84119160 0.91370818 0.50554469
0.75229077 0.82686829 0.76138284
0.91325286 0.75721166 0.79926587
0.77186702 0.87184347 0.96348302
0.88815689 0.91909938 0.74134488
KC3P opt. all (VASP)
1
14.170158 -0.005623 0.116747
-0.005536 14.375068 -0.057109
0.098688 -0.048271 12.260919
C Si O
13 65 138
Direct configuration= 6
0.00597233 -0.00109289 0.01264648
0.06021568 0.03993088 0.88644633
0.12348100 0.65878492 0.13439637
0.24533315 0.63606500 0.04084903
0.18040089 0.54768327 0.39079520
0.13272034 0.84274424 0.36215642
0.11808597 0.81050490 0.16556823
0.02988793 0.67973019 0.78392900
0.47554211 0.12917525 0.90040268
0.36800867 0.36345745 0.22231603
0.30565086 0.68920485 0.94775864
0.33251246 0.68637653 0.84606050
0.61243778 0.38145052 0.31482350
0.15773620 0.19704579 0.09664028
0.07257959 0.03621730 0.22917081
0.19509140 0.17813675 0.35447754
0.97433982 0.17735666 0.69392680
0.17943785 0.19287557 0.64729677
0.99174798 0.95024757 0.71918283
0.14900505 0.12176233 0.89122014
0.09557127 0.42795087 0.05692613
0.20677094 0.56661163 0.16758274
0.03520790 0.31993800 0.25867321
0.00723211 0.40564081 0.66258100
0.24512682 0.39364969 0.76477587
0.95464430 0.31728780 0.91435283
0.13356254 0.51867652 0.84658766
0.87954912 0.59491503 0.97184023
0.21202732 0.89087459 0.10576782
0.00602802 0.70670030 0.18923089
0.99017339 0.65241543 0.41691362
0.06381658 0.78111989 0.57303077
0.14825649 0.85768377 0.85506898
0.30817475 0.07852312 0.01586625
0.55781125 0.20583072 0.14074052
0.48234614 0.89481546 0.33373736
0.51579865 0.10708279 0.35417282
0.34530802 0.12100150 0.52357586
0.54333881 0.18873539 0.68552667
0.25926553 0.84408002 0.66414085
0.45848323 0.43319021 0.13726521
0.50848518 0.63123135 0.18214067
0.37483939 0.26609652 0.29332728
0.52977630 0.52539601 0.44144509
0.14308656 0.35501061 0.47158531
0.49647639 0.44151273 0.67115646
0.35690487 0.29463676 0.54978747
0.44173373 0.43126837 0.89247421
0.61139754 0.72627774 0.00357399
0.42015586 0.79688969 0.12964799
0.29939667 0.82237638 0.44621320
0.33791168 0.61435020 0.48582199
0.63258272 0.82356276 0.51477231
0.31953146 0.57892227 0.74501591
0.41456843 0.78601152 0.80093588
0.70459370 0.95338956 0.00940375
0.83619574 0.21037546 0.07829658
0.69006853 0.04679715 0.20249905
0.90301410 0.14730978 0.29299741
0.75577200 0.97754635 0.47205972
0.81139092 0.17959394 0.52603566
0.52387295 0.98916994 0.77620740
0.80605953 0.04790648 0.95968134
0.68407700 0.34065568 0.05695784
0.93287670 0.51095954 0.20815756
0.76825198 0.48486233 0.36829567
0.66154524 0.33839113 0.55265751
0.84888557 0.49369591 0.58097097
0.62882004 0.33109616 0.83573376
0.77867583 0.45124101 0.90141084
0.53003193 0.60884229 0.82687473
0.82923557 0.80630162 0.03712532
0.66147187 0.67184224 0.34027715
0.76186511 0.85086309 0.27169028
0.65966090 0.61533759 0.62149365
0.82851283 0.79895192 0.46824916
0.63956013 0.81447523 0.78186497
0.85632387 0.83859511 0.83919592
0.08657337 0.10799746 0.13898986
0.11760787 0.29130763 0.15256591
0.26695989 0.16511806 0.09669304
0.14016636 0.08772308 0.31604048
0.27281562 0.12348136 0.42536235
0.11360568 0.27269461 0.39336683
0.25816287 0.23709515 0.27478099
0.07234394 0.18195410 0.61868406
0.25422374 0.10962999 0.60920451
0.98353063 0.26204825 0.77479210
0.38089427 0.31220171 0.42139838
0.96942514 0.06578831 0.71976111
0.24457524 0.05741119 0.90462287
0.12568217 0.20655300 0.97166215
0.17860849 0.18274378 0.77874148
0.08988682 0.50746903 0.97398589
0.18635969 0.45176597 0.12610785
0.05743456 0.34958618 0.55884266
0.18977525 0.43630055 0.42954642
0.09459902 0.56842676 0.42519789
0.20377776 0.54520751 0.28648593
0.10160648 0.41884397 0.74063868
0.24110287 0.29370339 0.58348006
0.20515250 0.42018382 0.87129045
0.26130604 0.58459522 0.45660862
0.36340028 0.36468996 0.81627593
0.22565360 0.58115805 0.82922833
0.95898831 0.66793533 0.92907874
0.27705938 0.48460267 0.67762514
0.18303563 0.88970329 0.97528064
0.31422286 0.83301284 0.14137649
0.04305255 0.96568426 0.07424758
0.28337414 0.99126420 0.08957246
0.22631011 0.80979462 0.35611268
0.11701443 0.91950150 0.27298913
0.47430532 0.86488429 0.21239951
0.04201731 0.69805060 0.52699621
0.16665447 0.78448436 0.61864897
0.03263705 0.89993934 0.60764555
0.08249099 0.84400214 0.43075081
0.03540271 0.73761354 0.68885682
0.13305934 0.75907099 0.85788201
0.06905444 0.93539427 0.82100589
0.23042948 0.90517438 0.77289469
0.53024627 0.16600379 -0.00036829
0.64170591 0.12558361 0.14741660
0.55554380 0.41361919 0.23719978
0.61246737 0.29697796 0.12358780
0.48484138 0.00950892 0.32638031
0.63284969 0.07883428 0.33445481
0.44148165 0.16340542 0.26622958
0.58876646 0.23075014 0.32166554
0.44271654 0.08679619 0.46566926
0.53770409 0.06797000 0.66689045
0.39558694 0.19626723 0.59618165
0.58086114 0.23359634 0.56670897
0.46454550 0.18762018 0.82256310
0.51555166 0.04597767 0.88189772
0.38227406 0.11802382 0.95436812
0.62866283 0.23689274 0.75824130
0.41662207 0.40450576 0.01014017
0.44686685 0.54291713 0.17175974
0.41543570 0.70420742 0.19497908
0.60482493 0.65516072 0.91253050
0.57696211 0.39862369 0.41519244
0.43126289 0.58073245 0.41465578
0.56523095 0.63387358 0.30272492
0.42329306 0.37043812 0.62312778
0.60654640 0.39969848 0.64870524
0.50132200 0.50612760 0.55517790
0.62189456 0.61036341 0.49085264
0.52748403 0.36784059 0.84119457
0.48613218 0.53430678 0.91155273
0.44986237 0.52338836 0.72790452
0.61090453 0.58730218 0.71497865
0.58839210 0.64457192 0.09650216
0.50782627 0.79461157 0.03894727
0.62363221 0.81763320 0.91912180
0.33321731 0.75204209 0.01060938
0.55784926 0.84365341 0.42086468
0.39638708 0.88196247 0.38880916
0.63933508 0.94990772 0.12698310
0.35191349 0.72435673 0.46886920
0.72103651 0.76055903 0.46483788
0.29185800 0.89619323 0.54626999
0.66738698 0.93147723 0.54140972
0.34066991 0.62381628 0.62092816
0.51205594 0.72566056 0.77661709
0.35524522 0.78817219 0.68739343
0.44366299 0.90561625 0.80043096
0.70547039 0.02236432 0.88642688
0.79166315 0.16184333 0.97072030
0.77868634 0.29830224 0.11028249
0.93227757 0.23971573 0.01817516
0.81648826 0.14558198 0.20240656
0.96938998 0.06575387 0.28506352
0.86812146 0.17544285 0.41154655
0.95006579 0.24871121 0.25863877
0.75781727 0.07863366 0.52428987
0.88696344 0.18664796 0.61717831
0.75403298 0.27763579 0.53767844
0.97794028 0.50829766 0.64245905
0.60558604 0.91454083 0.73049209
0.91745182 0.01912788 0.98393676
0.64752818 0.29296563 0.94730213
0.87385402 0.37319722 0.88060018
0.73436746 0.43539690 0.02528623
0.00640749 0.41841946 0.19571251
0.91845921 0.54030928 0.08408558
0.91901884 0.52298602 0.88509746
0.69219224 0.39489475 0.29265702
0.83955890 0.46632263 0.26759691
0.73170705 0.58914204 0.33082948
0.96121613 0.59596546 0.27528368
0.73927490 0.43467906 0.49500562
0.87268779 0.39253760 0.63954719
0.77073808 0.57872725 0.62210279
0.88382237 0.54137603 0.45870407
0.71277541 0.40782661 0.80520606
0.04375866 0.35124352 0.98056341
0.77972685 0.56985282 0.91007178
0.05137686 0.61830547 0.80329366
0.73414180 0.71841392 0.03542240
0.92284284 0.71532798 0.10372710
0.77903919 0.01768229 0.07303389
0.91057695 0.84972173 0.95841338
0.68674938 0.76514284 0.26942972
0.02986608 0.72033928 0.32365368
0.74680790 0.95762787 0.31832840
0.82053843 0.85135740 0.16073434
0.85084039 0.81982301 0.33888397
0.88177153 0.70590162 0.47982166
0.63274039 0.76233815 0.63106418
0.84335862 0.91102633 0.51413070
0.75422269 0.82232053 0.75899959
0.90926955 0.75438732 0.79782855
0.76987469 0.87302923 0.96527810
0.88006543 0.92266378 0.74573101
KC3P opt. all (VASP)
1
14.403293 -0.016506 0.097647
-0.016445 14.551796 -0.066126
0.082721 -0.056107 12.394185
C Si O
13 65 138
Direct configuration= 7
0.00572776 -0.00322065 -0.00200438
0.05287538 0.03856587 0.89650365
0.12309480 0.65502306 0.13813344
0.25121403 0.63910617 0.03894887
0.18026717 0.54798225 0.39553499
0.13347994 0.83753405 0.35774046
0.11731066 0.80961706 0.16726216
0.02768415 0.68932741 0.78491810
0.47689324 0.12929838 0.90159775
0.36995392 0.36237531 0.22150776
0.29534288 0.68816399 0.94942350
0.33199588 0.68710189 0.85008744
0.61220719 0.37552946 0.31471678
0.15696511 0.19261278 0.09752015
0.07229556 0.03750440 0.23045713
0.19613810 0.17776029 0.35109944
0.97274854 0.17633597 0.69352415
0.17845091 0.19043106 0.64911024
0.98905550 0.95336229 0.71663203
0.15252961 0.12430118 0.88763717
0.09511319 0.42556490 0.06019266
0.20698371 0.56459996 0.16348198
0.03248745 0.32053989 0.26252724
0.01225336 0.39886595 0.66753304
0.24643439 0.39218318 0.75353215
0.95599058 0.31628819 0.91481810
0.13270832 0.52052241 0.84936039
0.88142421 0.59864461 0.97613819
0.20398134 0.89308459 0.10628135
0.00649949 0.70553028 0.18580307
0.98532764 0.64656924 0.41828983
0.06634271 0.78804212 0.57516846
0.14991141 0.86372788 0.85922229
0.30770289 0.07840884 0.01469070
0.55543232 0.20025638 0.14407183
0.48409630 0.89645499 0.33342036
0.51483985 0.10776044 0.35783211
0.34073282 0.11691720 0.52150257
0.53737949 0.18902002 0.67974207
0.25987951 0.84257513 0.66276213
0.45486135 0.43424708 0.13513853
0.50557570 0.62994466 0.18241419
0.37488705 0.26629270 0.29578060
0.52916951 0.52391266 0.44245252
0.14457698 0.35437740 0.47411507
0.49613960 0.43836959 0.66490053
0.36084986 0.29788197 0.54959743
0.43624159 0.42782752 0.88973839
0.61192463 0.72581554 0.00601132
0.42035908 0.79860545 0.12944635
0.30578682 0.82326093 0.44367647
0.34162509 0.61576491 0.48774379
0.63136650 0.82608093 0.51656586
0.32154180 0.57869652 0.74108557
0.41240920 0.78816636 0.80217122
0.69760703 0.95101614 0.00365046
0.83751326 0.21192342 0.07789294
0.69309088 0.04854371 0.20416113
0.90041898 0.14989516 0.29604032
0.75627779 0.97841658 0.47335311
0.81023203 0.17959189 0.52404989
0.52355758 0.98825433 0.76932594
0.80911637 0.05387382 0.94804350
0.68275695 0.34330323 0.05704704
0.93171741 0.51110916 0.20702864
0.76906151 0.48791984 0.36356337
0.66439808 0.34037515 0.55028984
0.84738411 0.49792021 0.58028976
0.62505690 0.32662706 0.83349481
0.78227103 0.44803393 0.89754218
0.53221823 0.60921032 0.82575986
0.83274137 0.80513782 0.04126779
0.66321900 0.67278738 0.34113021
0.76142342 0.84971805 0.27304626
0.65918054 0.61617942 0.61617624
0.83090883 0.80051653 0.47046599
0.64006197 0.81355661 0.77592912
0.85563439 0.84068266 0.83620443
0.09136689 0.10902679 0.13827018
0.11442552 0.29415281 0.15778153
0.26459380 0.16114664 0.09597086
0.14182200 0.08918341 0.31332955
0.27148105 0.12426981 0.42364693
0.10808675 0.27313957 0.39221257
0.26314390 0.23623502 0.27772190
0.07159552 0.17992604 0.62336392
0.25197219 0.11323451 0.60842028
0.98384906 0.26465647 0.77642088
0.38082405 0.31198902 0.41932925
0.96949803 0.06655334 0.71851233
0.24369286 0.05885129 0.90873627
0.12709755 0.20170705 0.97354920
0.17745079 0.18097353 0.77744404
0.09337043 0.50443669 0.97259687
0.18502144 0.45722839 0.12422424
0.06053427 0.35455020 0.56006317
0.18765475 0.44006701 0.43212346
0.09874864 0.56765628 0.42680134
0.20469823 0.54706104 0.28926425
0.10414981 0.41714422 0.73971244
0.23758454 0.29626189 0.58356093
0.20454444 0.41879248 0.86557494
0.25645800 0.58112272 0.44935915
0.36417585 0.36627369 0.81802827
0.22388577 0.58371307 0.83470198
0.95769662 0.66684185 0.92681192
0.27831782 0.48359776 0.68281461
0.18353744 0.88669669 0.97901860
0.30925379 0.83688082 0.13601035
0.04878291 0.96510357 0.07588519
0.28421032 0.99015650 0.08681497
0.22145390 0.81203526 0.35737547
0.11980569 0.91719543 0.27359882
0.47231787 0.86282712 0.21500249
0.03900669 0.69520337 0.52567439
0.16895086 0.78784810 0.62041213
0.03252361 0.90161599 0.60993050
0.08376442 0.84065572 0.43148528
0.03169598 0.73223969 0.69400435
0.13807416 0.75867618 0.86140191
0.06442007 0.93547648 0.82086146
0.23121392 0.90098467 0.77157302
0.52937435 0.16559999 0.00144234
0.63880023 0.12638678 0.15068024
0.55227229 0.41135108 0.22798290
0.61000070 0.29571470 0.12942568
0.48579928 0.00592348 0.32750776
0.62998489 0.07810703 0.33334910
0.44160914 0.17033124 0.26768757
0.58561425 0.22894762 0.31935312
0.44054868 0.08826986 0.46820955
0.53977364 0.06841463 0.67147765
0.39797370 0.20030217 0.59234755
0.58783571 0.23823101 0.56724246
0.46608162 0.18846844 0.81970007
0.51323565 0.04612800 0.87915349
0.38969011 0.11938723 0.95047975
0.62728867 0.23739289 0.75971266
0.41726684 0.40398810 0.01379369
0.44823690 0.53860693 0.17260817
0.42248576 0.70370544 0.19467214
0.60150089 0.65355159 0.91241452
0.58054069 0.39849308 0.41474561
0.43262236 0.57966362 0.41890600
0.56772221 0.63518479 0.29828096
0.42303134 0.36787432 0.61770145
0.60467109 0.39819077 0.64694437
0.49961063 0.50185674 0.55955742
0.61799002 0.60850939 0.48850967
0.52498229 0.36887852 0.84788469
0.48754338 0.53369478 0.90737723
0.44762668 0.52565132 0.73163709
0.61068093 0.58912328 0.72043142
0.58433385 0.64481598 0.09753871
0.51021190 0.79329444 0.03959818
0.62544365 0.81694659 0.91875764
0.33215449 0.75075238 0.00729501
0.55891537 0.84487890 0.42043658
0.39371972 0.87707394 0.39206119
0.64242664 0.95482073 0.12702544
0.35167935 0.72785783 0.46959373
0.71756020 0.76308446 0.46479521
0.29390477 0.89120433 0.54690042
0.66972694 0.93038860 0.53791600
0.34020876 0.62122982 0.61977075
0.51410053 0.72787386 0.77602284
0.35460060 0.79229486 0.68940239
0.44475889 0.90181879 0.79945524
0.70784039 0.02351962 0.89126804
0.79350169 0.16187298 0.97520822
0.77765273 0.29748194 0.10298843
0.92999563 0.24310967 0.01404810
0.81739383 0.14313708 0.20720400
0.97092380 0.06734957 0.28338944
0.86701632 0.17533271 0.41379583
0.95123222 0.24615307 0.26150517
0.75896084 0.07956942 0.52323611
0.88756171 0.18500013 0.61536979
0.75417404 0.27516619 0.53894073
0.98004169 0.49984533 0.64198463
0.60443686 0.91468464 0.73556434
0.91898340 0.01915706 0.98174093
0.64895341 0.29755861 0.94834068
0.87647723 0.37729564 0.88214403
0.73803654 0.43739334 0.01993186
0.00481586 0.41684311 0.19816006
0.91999958 0.54208020 0.08511547
0.91652470 0.52321967 0.88823458
0.69391346 0.39818605 0.29519077
0.84095851 0.47098068 0.26674814
0.73008309 0.58736289 0.32724694
0.96308459 0.59833546 0.27266359
0.74423918 0.43551189 0.50171677
0.87519759 0.39359566 0.63945993
0.76890261 0.57937991 0.62439513
0.88186755 0.54056171 0.45941196
0.71103966 0.40807349 0.80662399
0.04257240 0.35333783 0.98137021
0.77844171 0.56673017 0.90981315
0.05135213 0.61522682 0.80236526
0.73570171 0.72017716 0.03507251
0.92235428 0.71307557 0.09856221
0.77880235 0.01756947 0.07139327
0.91080437 0.85485582 0.95696359
0.68928618 0.76337708 0.27166223
0.03220828 0.71834776 0.32145182
0.74481284 0.96251053 0.32283126
0.81892388 0.84720440 0.16419223
0.84735338 0.81762570 0.34613975
0.88361640 0.70777476 0.47713812
0.63517816 0.75599779 0.63029609
0.84231175 0.91232698 0.50999992
0.75327569 0.82451617 0.76014699
0.91120521 0.75574700 0.79851163
0.77084785 0.87245622 0.96441144
0.88401328 0.92093920 0.74360833
KC3P opt. all (VASP)
1
14.129256 0.029500 0.117613
0.029606 14.371689 -0.000636
0.099058 0.000081 12.269513
C Si O
13 65 138
Direct configuration= 8
0.01071272 0.00529171 0.00623883
0.06498002 0.03657130 0.88514875
0.12721667 0.66146241 0.13111148
0.23799069 0.63256642 0.04485228
0.18132625 0.54661985 0.38870082
0.14323274 0.84927407 0.34943156
0.11429260 0.80759027 0.16477290
0.02922636 0.69567331 0.76930908
0.47266555 0.13316777 0.90726844
0.37349362 0.37372093 0.21358723
0.30867559 0.68628384 0.95349693
0.33887371 0.68403707 0.83529104
0.60207952 0.38444161 0.30841642
0.15704097 0.20159533 0.09865769
0.07122451 0.03118117 0.23478996
0.19468770 0.17767862 0.35963006
0.97730668 0.17496467 0.69190523
0.18341480 0.19219418 0.64798822
0.99089519 0.95070301 0.71896588
0.15028721 0.11404224 0.88792759
0.09377943 0.42538298 0.05344336
0.20457429 0.57258286 0.16101451
0.04096757 0.31835858 0.25574151
-0.00136130 0.41247307 0.65672671
0.25150887 0.39520278 0.76924841
0.95868874 0.30969873 0.91597556
0.13280543 0.51212509 0.84695143
0.87824876 0.59087909 0.96798072
0.22803961 0.88686720 0.10169168
0.01257782 0.70930111 0.19180755
0.99201483 0.65675017 0.41666146
0.06380352 0.78590082 0.58089376
0.15304219 0.85632316 0.85436291
0.30184448 0.07599971 0.01940561
0.55847191 0.20572776 0.13679623
0.48578955 0.89790604 0.33345569
0.51824293 0.10997749 0.35218032
0.35042570 0.12102325 0.52506604
0.55116609 0.18573992 0.69217527
0.25835797 0.84634103 0.66358642
0.45342698 0.42245796 0.14667007
0.50926477 0.63713027 0.18576590
0.37411294 0.26125904 0.29258366
0.53015543 0.52974492 0.44067406
0.13831268 0.34978370 0.47909242
0.49862711 0.44481297 0.66964342
0.35776926 0.29741978 0.54872134
0.44382483 0.43274046 0.89105740
0.61297455 0.73102225 0.00644795
0.41906490 0.79788282 0.12504353
0.30551921 0.82505339 0.44700954
0.35837946 0.62790627 0.49925221
0.63233180 0.82410978 0.51724832
0.31723051 0.58214708 0.74530806
0.41688263 0.78637960 0.79684021
0.70194871 0.95173281 0.01559296
0.83530490 0.20865491 0.08066275
0.68640984 0.04054440 0.20710691
0.90401735 0.14983769 0.29047779
0.75277151 0.97648997 0.47173738
0.81130025 0.18045347 0.52930125
0.52244455 0.98405507 0.77480051
0.80579065 0.04951014 0.96908372
0.69366348 0.34081563 0.05284173
0.92901183 0.50703633 0.20583613
0.76934596 0.48107852 0.37507825
0.65596745 0.33663057 0.55488847
0.85499870 0.48921692 0.58424004
0.63606543 0.33638382 0.83034010
0.77988898 0.45729534 0.90187292
0.53275986 0.61249461 0.82355475
0.82799473 0.79819417 0.04235176
0.66303243 0.67379185 0.34225605
0.76706544 0.85071844 0.26946673
0.66764346 0.61916461 0.61741395
0.82892929 0.79906425 0.46583255
0.64089152 0.81570988 0.78907452
0.85177961 0.84002545 0.83627947
0.08530783 0.11178859 0.13418974
0.11830927 0.28757292 0.15232432
0.26736358 0.16844950 0.09581396
0.13959631 0.08748012 0.32017242
0.27333040 0.12470146 0.42390726
0.11845432 0.26665361 0.38858005
0.25729791 0.23841272 0.27301617
0.07206283 0.18328351 0.61297865
0.25522082 0.10618718 0.61149524
0.98240085 0.26272978 0.78060919
0.37996255 0.31005929 0.42732238
0.97074030 0.06413692 0.72017096
0.24000104 0.06000083 0.90163213
0.12466481 0.21038529 0.97103679
0.17898890 0.18455410 0.78115327
0.08719000 0.51573969 0.97073346
0.18892257 0.44936565 0.12838497
0.05631607 0.34608641 0.55680425
0.19562660 0.43986785 0.42434064
0.09078438 0.57000007 0.42382428
0.20435006 0.54385464 0.29080960
0.09906748 0.42176832 0.74199239
0.24121319 0.29229353 0.58210348
0.20510373 0.42297327 0.88350011
0.23783347 0.57621053 0.44866459
0.35794595 0.36684834 0.81315529
0.22582641 0.57926289 0.82269583
0.95811312 0.67060263 0.93534305
0.27478072 0.47976047 0.67643457
0.18236393 0.89202009 0.97402842
0.31322947 0.83508405 0.14819007
0.03622703 0.96518645 0.07778997
0.28081061 0.98997124 0.09485724
0.22459233 0.80875335 0.35345656
0.11526214 0.92218985 0.27053645
0.47867867 0.86728244 0.21077810
0.04094162 0.69173506 0.51752302
0.17200091 0.78305478 0.61654937
0.03175870 0.89742927 0.60713997
0.07232561 0.84761257 0.44669476
0.03556241 0.73667038 0.69648845
0.12744248 0.75477697 0.85417718
0.06754638 0.94094799 0.82188479
0.22952132 0.90651108 0.77199624
0.53225103 0.16811965 0.00305042
0.64015991 0.13064590 0.13981326
0.55631489 0.41671678 0.24653832
0.60691016 0.29642776 0.12598301
0.48560965 0.00483097 0.32004846
0.63636765 0.07800461 0.33407560
0.43942690 0.16044962 0.26487834
0.59070710 0.23419310 0.32125455
0.44330074 0.08826018 0.46681556
0.53538165 0.07122619 0.66712828
0.39409075 0.19567812 0.60065626
0.57605391 0.23248910 0.56728406
0.46566625 0.18731061 0.81919475
0.51845308 0.04563503 0.88553179
0.38486822 0.11861470 0.95353701
0.62679724 0.23258977 0.75261580
0.41829024 0.40574894 0.01567851
0.44483709 0.54162594 0.16949492
0.41255357 0.70017076 0.19678194
0.60659329 0.65064217 0.90532765
0.57253863 0.40099151 0.41867763
0.43200561 0.57912883 0.40947302
0.55944012 0.63070388 0.30490786
0.41938526 0.36683041 0.62407595
0.60826030 0.39970663 0.64899540
0.50329248 0.50713931 0.55480971
0.62241536 0.61081616 0.48986158
0.52773721 0.37074067 0.83418528
0.48278332 0.53177716 0.91640444
0.44905493 0.52366072 0.73130266
0.60580279 0.58421580 0.72141514
0.59189691 0.64438053 0.09697587
0.50433565 0.79314719 0.03981156
0.62337816 0.82171287 0.91030708
0.33645261 0.75476846 0.01392495
0.55814834 0.84114231 0.42071081
0.38540536 0.88112593 0.39275170
0.63828918 0.94750221 0.12763206
0.35073508 0.71996377 0.46756853
0.72190557 0.75903111 0.46451016
0.28743638 0.90012844 0.54895118
0.66633082 0.93091509 0.54112188
0.34151071 0.62508642 0.62143752
0.50789789 0.72493183 0.77779091
0.35624704 0.78556079 0.68603332
0.44278404 0.90693962 0.80174551
0.70745378 0.01949546 0.88739318
0.79028235 0.15874610 0.96379090
0.77895292 0.30008826 0.11669128
0.93574254 0.23758131 0.01978472
0.81627633 0.14680712 0.19593381
0.96949681 0.06040692 0.28541749
0.86882808 0.17507020 0.40914580
0.94966892 0.24972632 0.25534013
0.75738261 0.07936801 0.52466866
0.88543859 0.18827105 0.61846117
0.75383927 0.27573327 0.53615062
0.97512693 0.52094929 0.64020025
0.60590517 0.91501216 0.72902042
0.91423948 0.02032593 0.98711418
0.64989594 0.28852347 0.95085923
0.86456576 0.37316017 0.87896314
0.72935342 0.43399969 0.03003225
0.00741544 0.42348253 0.19050813
0.91627379 0.53792229 0.08529133
0.92411389 0.52001879 0.88014125
0.70050850 0.39513049 0.29174273
0.84122041 0.46122392 0.26648382
0.73431384 0.58868762 0.33334977
0.96028627 0.59486257 0.27855164
0.73789843 0.43749536 0.48735761
0.87016624 0.39065153 0.63832606
0.76940469 0.57882377 0.62096550
0.88384447 0.53900306 0.45735286
0.71132044 0.40621664 0.80600835
0.04581999 0.35155043 0.97981506
0.77849881 0.57117188 0.91204853
0.05805101 0.60198977 0.80577394
0.73751559 0.72090237 0.03680205
0.92008801 0.72034407 0.10848690
0.77695993 0.01741786 0.07665681
0.91619057 0.84429665 0.95990817
0.68356278 0.76628943 0.26782212
0.02803963 0.72393998 0.32298336
0.74826590 0.95418694 0.31697249
0.82105284 0.85577794 0.15446757
0.85192497 0.82268788 0.33203805
0.88469762 0.70154857 0.48233016
0.63048504 0.76362164 0.63061004
0.84350318 0.90799623 0.51582962
0.75373682 0.81943409 0.76169135
0.90991183 0.74619982 0.79440711
0.76227807 0.87842086 0.96304356
0.88022265 0.92469903 0.75086431
KC3P opt. all (VASP)
1
14.271182 0.005673 0.107273
0.005755 14.464968 -0.034554
0.090597 -0.029019 12.334081
C Si O
13 65 138
Direct configuration= 9
0.00810037 0.00085285 0.00195424
0.05857868 0.03761460 0.89109527
0.12504687 0.65807830 0.13480678
0.24496487 0.63598564 0.04173336
0.18076048 0.54732224 0.39227356
0.13809811 0.84311712 0.35382001
0.11588105 0.80864302 0.16606682
0.02841295 0.69231650 0.77749426
0.47490771 0.13114303 0.90430833
0.37163887 0.36776116 0.21776557
0.30163580 0.68730042 0.95137316
0.33522796 0.68562587 0.84303023
0.60743758 0.37973830 0.31172760
0.15701675 0.19688728 0.09808731
0.07178208 0.03450407 0.23250474
0.19545871 0.17773627 0.35516544
0.97489681 0.17568816 0.69275273
0.18079630 0.19127565 0.64858475
0.98992090 0.95210535 0.71773928
0.15145404 0.11941888 0.88774535
0.09447904 0.42546248 0.05697269
0.20585825 0.56838756 0.16232511
0.03648241 0.31950297 0.25929362
0.00584282 0.40529273 0.66240494
0.24884473 0.39365961 0.76103907
0.95725385 0.31316113 0.91535443
0.13273851 0.51652396 0.84818876
0.87990707 0.59492952 0.97222420
0.21532434 0.89015871 0.10409841
0.00937881 0.70734603 0.18868221
0.98850033 0.65141919 0.41754764
0.06514414 0.78703105 0.57789014
0.15137372 0.86020164 0.85688782
0.30493644 0.07726277 0.01692675
0.55687173 0.20284893 0.14062055
0.48489804 0.89714802 0.33344279
0.51644638 0.10880914 0.35514650
0.34531736 0.11889350 0.52322210
0.54388959 0.18750832 0.68567443
0.25916814 0.84436529 0.66316409
0.45417173 0.42866114 0.14060328
0.50733128 0.63337509 0.18403557
0.37451115 0.26389094 0.29424167
0.52964358 0.52668452 0.44162146
0.14161542 0.35219221 0.47646987
0.49732763 0.44144781 0.66718208
0.35939438 0.29765521 0.54917553
0.43983025 0.43017949 0.89038795
0.61242926 0.72829448 0.00623481
0.41974418 0.79825069 0.12734379
0.30566562 0.82411971 0.44527043
0.34956144 0.62159071 0.49328036
0.63181927 0.82514646 0.51688676
0.31951519 0.58033890 0.74310438
0.41451444 0.78731331 0.79962857
0.69966521 0.95138844 0.00935095
0.83646709 0.21037082 0.07920259
0.68992559 0.04473401 0.20553748
0.90211393 0.14986261 0.29339120
0.75461844 0.97749114 0.47257411
0.81074104 0.18001407 0.52655722
0.52302858 0.98626639 0.77192375
0.80755246 0.05183547 0.95806083
0.68789838 0.34212993 0.05504526
0.93043268 0.50916518 0.20644629
0.76919154 0.48468991 0.36903539
0.66041513 0.33858939 0.55246436
0.85096632 0.49380173 0.58215658
0.63026774 0.33127944 0.83202772
0.78116493 0.45244339 0.89963038
0.53247803 0.61076877 0.82471795
0.83048979 0.80182967 0.04176111
0.66313333 0.67326707 0.34166962
0.76408608 0.85019606 0.27134751
0.66318115 0.61761588 0.61678256
0.82996905 0.79981313 0.46825081
0.64046547 0.81460869 0.78220383
0.85381373 0.84036377 0.83623479
0.08850887 0.11032186 0.13632644
0.11624427 0.29101891 0.15516498
0.26591342 0.16462419 0.09591872
0.14077285 0.08838344 0.31658561
0.27235490 0.12447873 0.42377398
0.11296741 0.27006492 0.39047242
0.26038508 0.23725139 0.27547860
0.07181520 0.18150261 0.61842166
0.25349575 0.10989450 0.60987017
0.98316486 0.26374618 0.77841131
0.38041920 0.31108598 0.42313444
0.97008141 0.06540954 0.71929773
0.24194764 0.05937744 0.90534855
0.12596222 0.20582522 0.97237279
0.17818520 0.18268652 0.77922396
0.09047088 0.50979821 0.97173361
0.18685231 0.45350386 0.12619023
0.05852684 0.35051117 0.55848202
0.19141249 0.43996992 0.42841938
0.09499129 0.56875158 0.42538077
0.20452946 0.54553863 0.28999197
0.10175999 0.41933951 0.74080750
0.23928980 0.29437769 0.58285849
0.20482680 0.42081806 0.87413407
0.24765785 0.57875383 0.44899697
0.36123300 0.36652668 0.81570045
0.22478675 0.58157554 0.82896677
0.95790494 0.66864843 0.93089048
0.27663770 0.48175391 0.67975860
0.18298930 0.88921642 0.97665270
0.31113512 0.83605760 0.14181671
0.04285743 0.96512577 0.07678186
0.28261031 0.99007896 0.09064600
0.22292736 0.81047173 0.35550077
0.11766744 0.91955693 0.27214807
0.47532523 0.86494818 0.21300642
0.03990907 0.69354061 0.52177992
0.17038009 0.78556571 0.61855997
0.03215374 0.89961787 0.60858769
0.07838620 0.84397596 0.43874587
0.03353010 0.73435843 0.69520464
0.13304451 0.75678926 0.85793630
0.06590565 0.93808603 0.82136738
0.23042452 0.90361103 0.77178841
0.53073750 0.16680642 0.00221874
0.63944235 0.12839270 0.14551160
0.55420128 0.41394733 0.23684908
0.60854088 0.29604168 0.12778320
0.48570322 0.00538847 0.32394782
0.63299807 0.07807050 0.33370123
0.44056064 0.16562222 0.26631886
0.58802829 0.23145474 0.32027896
0.44184685 0.08826705 0.46754742
0.53770244 0.06973563 0.66940738
0.39613828 0.19811329 0.59629297
0.58226465 0.23548048 0.56723545
0.46588328 0.18791606 0.81945555
0.51570166 0.04591521 0.88219835
0.38741463 0.11901791 0.95193087
0.62704413 0.23509336 0.75631506
0.41775407 0.40483108 0.01469821
0.44663518 0.54003075 0.17112881
0.41779280 0.70201195 0.19565910
0.60389532 0.65216209 0.90903213
0.57677012 0.39967585 0.41661984
0.43232438 0.57938915 0.41440609
0.56380941 0.63305319 0.30142072
0.42131253 0.36738462 0.62073466
0.60636917 0.39892188 0.64792988
0.50135448 0.50436568 0.55731158
0.62008367 0.60961665 0.48916479
0.52627719 0.36974106 0.84136021
0.48529894 0.53279304 0.91167186
0.44829730 0.52470632 0.73147350
0.60837064 0.58678310 0.72088242
0.58790279 0.64462044 0.09727624
0.50743799 0.79321497 0.03969400
0.62447135 0.81919285 0.91473938
0.33419430 0.75268305 0.01047138
0.55854719 0.84310106 0.42055635
0.38980230 0.87898850 0.39239377
0.64046168 0.95133435 0.12729069
0.35121906 0.72409776 0.46860549
0.71960437 0.76116341 0.46465224
0.29086777 0.89544190 0.54789672
0.66812676 0.93063979 0.53944289
0.34083087 0.62306956 0.62057733
0.51116883 0.72646781 0.77685198
0.35536432 0.78908811 0.68777898
0.44383675 0.90425556 0.80055951
0.70764868 0.02159725 0.88940900
0.79196958 0.16035734 0.96975257
0.77827950 0.29875141 0.10953064
0.93270270 0.24050166 0.01677365
0.81686539 0.14485786 0.20183916
0.97023981 0.06404938 0.28433604
0.86786816 0.17520149 0.41157957
0.95049640 0.24783740 0.25857389
0.75821642 0.07947388 0.52391714
0.88656698 0.18655846 0.61685082
0.75401521 0.27542968 0.53761159
0.97775613 0.50987045 0.64118718
0.60512637 0.91482963 0.73244634
0.91674946 0.01971588 0.98430177
0.64938471 0.29326820 0.94951764
0.87084562 0.37530239 0.88060476
0.73393847 0.43578520 0.02473047
0.00604929 0.41998968 0.19453213
0.91823399 0.54009681 0.08518440
0.92009658 0.52169370 0.88437383
0.69701924 0.39673693 0.29354446
0.84106555 0.46634030 0.26659554
0.73208624 0.58801238 0.33016452
0.96176156 0.59669098 0.27545897
0.74124039 0.43641553 0.49486950
0.87281694 0.39218470 0.63890646
0.76913651 0.57910931 0.62275875
0.88279681 0.53981957 0.45842771
0.71116868 0.40718960 0.80632560
0.04410139 0.35249006 0.98062682
0.77847754 0.56884726 0.91089129
0.05449412 0.60894947 0.80396051
0.73656024 0.72052861 0.03590089
0.92130301 0.71654873 0.10331237
0.77793573 0.01750492 0.07390090
0.91333094 0.84984891 0.95834367
0.68658700 0.76474481 0.26983381
0.03025090 0.72100351 0.32219355
0.74642511 0.95854580 0.32001804
0.81993711 0.85126584 0.15958086
0.84951094 0.82001239 0.33943395
0.88411958 0.70482592 0.47959771
0.63297587 0.75961642 0.63046233
0.84287054 0.91028108 0.51276887
0.75348578 0.82210305 0.76086984
0.91057604 0.75119592 0.79652706
0.76681178 0.87527583 0.96376755
0.88223487 0.92273568 0.74707491
KC3P opt. all (VASP)
1
14.215249 0.038887 0.103010
0.039044 14.446052 0.014940
0.086494 0.013425 12.331342
C Si O
13 65 138
Direct configuration= 10
0.00662826 0.01172557 -0.01431663
0.06049832 0.03035039 0.89188057
0.12998089 0.66334404 0.12886833
0.23689055 0.63394052 0.04348643
0.17592954 0.54726957 0.39285233
0.13380514 0.85193047 0.35754945
0.11359881 0.80562245 0.16371028
0.03263162 0.68727970 0.77836411
0.47341077 0.13421450 0.91122122
0.37457360 0.37122098 0.21545158
0.30730675 0.68441294 0.95523859
0.34059669 0.68347524 0.84077148
0.60421067 0.38442838 0.30824300
0.15628376 0.19812950 0.09708811
0.07278400 0.03158901 0.23722839
0.19495919 0.17716058 0.35839656
0.97781918 0.17351659 0.69140691
0.18544876 0.18844259 0.65055915
0.98738874 0.95262274 0.71619025
0.15088945 0.11941809 0.88514059
0.09546130 0.42735797 0.05401289
0.20388330 0.56977755 0.15868383
0.04222655 0.31918447 0.25360536
-0.00322639 0.41533843 0.65597544
0.25763310 0.39728470 0.76834978
0.95705698 0.30685891 0.91427284
0.13000325 0.51174044 0.84698339
0.88174572 0.59007868 0.96817398
0.23062013 0.88414702 0.09797369
0.01462506 0.71036084 0.19080953
0.99022875 0.65131120 0.41514280
0.06569876 0.79046364 0.57940457
0.15642450 0.86053422 0.85794072
0.29711725 0.07642033 0.01902654
0.55565716 0.20015171 0.13552739
0.48584409 0.89849479 0.33366735
0.51987632 0.11214328 0.35324482
0.34826638 0.11751907 0.52441246
0.55005938 0.18223593 0.69187834
0.25917480 0.84582525 0.66232683
0.45143949 0.42478481 0.14752795
0.50529822 0.63605434 0.18617708
0.37302523 0.26268283 0.29184712
0.53253090 0.53150642 0.43753733
0.14241564 0.35442949 0.47798613
0.49888202 0.44155994 0.66039135
0.36281469 0.30007294 0.55310338
0.43951931 0.42912732 0.88903770
0.61355012 0.73082034 0.00604579
0.41907364 0.79805121 0.12574116
0.31143415 0.82590109 0.44906837
0.35084394 0.61822554 0.49655553
0.63150422 0.82607939 0.52014632
0.31609996 0.58288494 0.74199357
0.41527574 0.78865984 0.79559348
0.69185603 0.95199241 0.01489356
0.83404820 0.20803981 0.07902892
0.68188070 0.04106203 0.21044841
0.90160632 0.15317156 0.28979617
0.75221570 0.97706741 0.47334725
0.81047077 0.18001873 0.52557457
0.52238340 0.98382226 0.76995484
0.80835112 0.05563177 0.95935015
0.69265691 0.33650432 0.05449366
0.92538673 0.50721596 0.20760893
0.77235840 0.48072494 0.37364519
0.65418629 0.33441917 0.55171956
0.85953484 0.49365494 0.58247265
0.63716129 0.33012873 0.82734739
0.78249410 0.45810678 0.90146819
0.53297053 0.61261854 0.82260038
0.83021885 0.79296721 0.04558954
0.66468135 0.67373499 0.34350297
0.76696107 0.84844825 0.26387581
0.66925064 0.62150109 0.61520562
0.83476256 0.79811032 0.46221045
0.64189283 0.81757437 0.78645005
0.85136045 0.83921074 0.83363400
0.08678823 0.11254318 0.13390524
0.11588419 0.28975528 0.15708398
0.26673967 0.16793380 0.09428243
0.13929477 0.08799124 0.32118232
0.27509686 0.12591953 0.42486701
0.11932274 0.26222428 0.38663646
0.25931410 0.23856300 0.27440614
0.07366754 0.18332402 0.61134425
0.25421347 0.10568401 0.61264698
0.98176880 0.26327569 0.78550407
0.37923893 0.30766834 0.42360990
0.97208883 0.06387501 0.71922006
0.24210953 0.05944518 0.90510311
0.12600244 0.20678934 0.96893627
0.17858493 0.18562486 0.77981787
0.08662668 0.51792253 0.97117431
0.18803599 0.45142024 0.12758806
0.05235767 0.34757167 0.56094656
0.19404356 0.43346261 0.42572610
0.09019744 0.56866669 0.42155988
0.20560211 0.54400748 0.28520268
0.09714278 0.42247492 0.74180300
0.23758781 0.29211783 0.58194275
0.20458128 0.42259420 0.88706749
0.24736740 0.58224740 0.45609806
0.35636523 0.36978562 0.81424935
0.22455027 0.57876568 0.82176904
0.95555184 0.67103455 0.94052181
0.27404197 0.47641202 0.67903530
0.18296756 0.89178393 0.97645627
0.31006461 0.83907791 0.15233912
0.03850648 0.96115890 0.08889728
0.27937589 0.98859527 0.09752106
0.22108098 0.81004656 0.35249986
0.11583033 0.92217460 0.27141278
0.47999297 0.86621294 0.20999804
0.04175886 0.69105806 0.51834248
0.17778879 0.78340047 0.61703479
0.02997665 0.89758203 0.61134724
0.08107517 0.84961281 0.43617150
0.03505988 0.73725918 0.69271891
0.12504339 0.75045865 0.85291095
0.06517705 0.94524928 0.82372684
0.23018343 0.90519274 0.76961769
0.53121752 0.16940052 0.00559463
0.64176425 0.12887232 0.13899320
0.55235592 0.41869958 0.24455285
0.60504234 0.30234709 0.12817316
0.48745342 0.00305065 0.31662671
0.63821887 0.07575152 0.33206226
0.43707803 0.16291735 0.26386073
0.58864454 0.23513198 0.31977446
0.44512980 0.08936023 0.46690599
0.53479744 0.07166386 0.67135507
0.39402640 0.20048906 0.60240981
0.57670594 0.23512028 0.56739558
0.46688625 0.18745684 0.81661373
0.51872277 0.04652132 0.88714158
0.39052657 0.11964226 0.95155458
0.62914261 0.23559928 0.75570634
0.42004112 0.40510675 0.02080583
0.44645755 0.53687637 0.16750942
0.41449951 0.69931187 0.19727016
0.60811380 0.65053547 0.90534668
0.57166211 0.40318351 0.41938587
0.43166274 0.57808198 0.40809516
0.55984889 0.63004212 0.30656925
0.41857744 0.36521963 0.62292621
0.60818125 0.39956633 0.64942512
0.50259585 0.50430862 0.56256982
0.62078092 0.61122841 0.48784038
0.52666844 0.37328806 0.83149524
0.48332160 0.53436343 0.91536517
0.44585103 0.52716478 0.73827661
0.60477700 0.58366581 0.72331698
0.59210830 0.64524967 0.09859277
0.50602341 0.79107495 0.03811676
0.62238714 0.82235570 0.90868353
0.33786826 0.75335452 0.01006310
0.55824191 0.83974651 0.42022862
0.38188192 0.88000971 0.39356497
0.63856200 0.94825161 0.12929323
0.34937548 0.73130567 0.46410880
0.71918275 0.75938200 0.46410976
0.28561288 0.89979131 0.54975719
0.66639470 0.92982654 0.53861867
0.34194733 0.62406592 0.62501448
0.50878834 0.72486712 0.77733786
0.35479480 0.78792467 0.68389280
0.44113064 0.90381472 0.80239926
0.71117243 0.01773486 0.89419340
0.79153804 0.16081574 0.96561109
0.78167055 0.29846080 0.11792462
0.93579934 0.23710509 0.01972382
0.81890627 0.14612930 0.19517831
0.96913059 0.05693204 0.28502179
0.86780922 0.17461197 0.41080237
0.95142002 0.25010582 0.25409652
0.75775769 0.07966122 0.52414307
0.88672775 0.18862288 0.62080954
0.75192192 0.27467065 0.53617656
0.97274913 0.52368334 0.63755732
0.60566489 0.91465867 0.73105134
0.91763949 0.02067343 0.98726637
0.65183266 0.28864367 0.94785623
0.86382091 0.37163517 0.88120319
0.73054086 0.44051753 0.02560604
0.00997833 0.42212664 0.18810632
0.91427599 0.53829171 0.08318696
0.92698437 0.51718299 0.87752205
0.69968994 0.39515491 0.29461415
0.84188474 0.45958608 0.26729506
0.73522528 0.58739861 0.33341728
0.96074322 0.59550464 0.27744655
0.73888284 0.43864507 0.48813654
0.87183429 0.38782162 0.63871180
0.76973490 0.57803008 0.62191705
0.88125561 0.53463226 0.45831453
0.71252770 0.40891546 0.80758697
0.04599146 0.35267302 0.97844883
0.77440373 0.57071895 0.91344770
0.05565259 0.60888128 0.80042643
0.73975080 0.72397112 0.03700637
0.91907628 0.72215814 0.11010978
0.77391505 0.01634198 0.08730454
0.91596541 0.84236885 0.95862338
0.68322928 0.76719437 0.26783491
0.02846000 0.72744734 0.31956335
0.74754774 0.95633457 0.31834428
0.81935614 0.85806485 0.15321981
0.85455167 0.82087296 0.33871577
0.88545926 0.70278949 0.48176742
0.63017188 0.76010890 0.63069475
0.84176848 0.90672961 0.51391979
0.75343035 0.81773086 0.76421448
0.90994444 0.74255834 0.79278303
0.76417634 0.87637380 0.96124699
0.88319888 0.92520054 0.75326368
KC3P opt. all (VASP)
1
14.233002 0.028346 0.104363
0.028478 14.452056 -0.000769
0.087796 -0.000046 12.332211
C Si O
13 65 138
Direct configuration= 11
0.00710686 0.00825393 -0.00913742
0.05988123 0.03266112 0.89162186
0.12841317 0.66166865 0.13075970
0.23946164 0.63458618 0.04292812
0.17746875 0.54728331 0.39266902
0.13517917 0.84912989 0.35637713
0.11432400 0.80657853 0.16445478
0.03128361 0.68888432 0.77808116
0.47388936 0.13324373 0.90903073
0.37364126 0.37012143 0.21619026
0.30549730 0.68533836 0.95400726
0.33888466 0.68416055 0.84148527
0.60524266 0.38293224 0.30935547
0.15651833 0.19773325 0.09740696
0.07246217 0.03252056 0.23572504
0.19511763 0.17734618 0.35737015
0.97688654 0.17420761 0.69183110
0.18396406 0.18934820 0.64992831
0.98819610 0.95245501 0.71668291
0.15106959 0.11941550 0.88596754
0.09514999 0.42675353 0.05495480
0.20451395 0.56933096 0.15984173
0.04039657 0.31928459 0.25541015
-0.00032862 0.41213323 0.65803017
0.25483481 0.39614590 0.76603268
0.95711517 0.30886062 0.91460823
0.13087139 0.51325753 0.84736025
0.88115667 0.59161786 0.96945341
0.22574251 0.88606306 0.09990886
0.01295544 0.70940856 0.19013750
0.98967816 0.65134454 0.41590592
0.06552443 0.78937457 0.57892810
0.15481529 0.86043321 0.85760639
0.29960790 0.07668429 0.01835967
0.55604265 0.20100326 0.13714094
0.48554362 0.89806768 0.33359767
0.51878606 0.11108442 0.35385240
0.34732560 0.11795914 0.52403253
0.54808901 0.18392182 0.68990158
0.25917383 0.84536049 0.66259447
0.45230657 0.42602118 0.14532504
0.50594779 0.63520338 0.18550085
0.37349803 0.26306345 0.29260589
0.53161483 0.52997232 0.43883968
0.14216217 0.35372048 0.47750754
0.49838746 0.44151911 0.66254709
0.36172628 0.29931075 0.55185919
0.43961774 0.42946022 0.88946504
0.61319485 0.73001826 0.00610889
0.41928730 0.79811262 0.12624973
0.30959705 0.82534274 0.44786438
0.35043251 0.61929900 0.49551141
0.63160499 0.82578571 0.51911277
0.31719015 0.58207226 0.74234978
0.41503453 0.78822870 0.79687607
0.69434423 0.95179991 0.01313558
0.83481724 0.20877868 0.07908134
0.68444091 0.04222768 0.20888556
0.90177084 0.15211624 0.29094168
0.75298091 0.97720103 0.47310151
0.81055698 0.18001614 0.52588655
0.52258736 0.98459670 0.77057685
0.80809932 0.05442708 0.95894559
0.69113658 0.33829513 0.05466116
0.92699300 0.50783281 0.20723788
0.77134598 0.48199164 0.37217644
0.65616801 0.33573921 0.55195133
0.85680448 0.49370816 0.58237127
0.63496436 0.33049512 0.82883103
0.78207458 0.45630963 0.90089182
0.53281516 0.61202906 0.82327491
0.83029829 0.79578710 0.04436297
0.66418827 0.67358913 0.34292140
0.76604441 0.84899885 0.26624523
0.66731970 0.62026933 0.61571055
0.83323449 0.79864936 0.46412536
0.64143981 0.81663687 0.78510569
0.85214155 0.83957295 0.83445841
0.08733835 0.11183372 0.13467685
0.11599781 0.29015839 0.15647322
0.26647899 0.16688108 0.09480599
0.13976502 0.08811909 0.31972272
0.27422413 0.12546467 0.42452158
0.11729230 0.26471714 0.38784363
0.25965641 0.23814438 0.27474837
0.07307932 0.18273993 0.61359313
0.25398142 0.10702523 0.61176005
0.98221262 0.26343081 0.78325198
0.37961244 0.30875406 0.42345474
0.97144808 0.06436409 0.71924257
0.24205802 0.05942354 0.90518110
0.12599066 0.20647976 0.97002843
0.17845967 0.18469189 0.77963302
0.08785761 0.51533726 0.97136255
0.18765716 0.45208460 0.12714155
0.05432098 0.34850363 0.56016107
0.19320067 0.43553007 0.42657258
0.09172522 0.56868659 0.42277321
0.20525965 0.54449040 0.28672102
0.09861620 0.42147602 0.74149141
0.23812854 0.29283392 0.58223076
0.20465961 0.42204162 0.88296399
0.24746186 0.58114355 0.45384824
0.35791880 0.36874500 0.81471463
0.22462423 0.57965178 0.82405046
0.95630247 0.67028349 0.93746756
0.27486519 0.47810711 0.67925840
0.18297640 0.89096776 0.97652188
0.31040695 0.83812708 0.14900266
0.03988878 0.96242769 0.08504659
0.28040475 0.98907083 0.09533698
0.22166927 0.81017753 0.35345216
0.11641770 0.92134066 0.27164970
0.47850688 0.86581161 0.21095420
0.04116795 0.69184517 0.51943038
0.17542667 0.78409260 0.61751548
0.03066859 0.89823000 0.61046885
0.08022277 0.84782097 0.43699563
0.03457481 0.73633612 0.69351154
0.12758863 0.75245998 0.85449905
0.06541426 0.94297444 0.82298697
0.23026162 0.90468787 0.77030883
0.53106616 0.16857960 0.00452618
0.64102538 0.12871552 0.14106288
0.55294670 0.41719513 0.24211346
0.60616170 0.30034101 0.12805771
0.48689471 0.00378807 0.31894769
0.63655378 0.07649080 0.33257910
0.43818595 0.16377212 0.26463799
0.58845094 0.23396333 0.31993922
0.44408460 0.08901462 0.46711067
0.53572431 0.07105075 0.67073950
0.39470050 0.19973819 0.60047122
0.57847686 0.23523083 0.56734485
0.46656660 0.18760086 0.81751520
0.51776013 0.04633552 0.88557280
0.38953549 0.11944577 0.95167452
0.62847439 0.23543947 0.75590001
0.41931202 0.40502652 0.01886705
0.44651216 0.53787534 0.16865443
0.41554673 0.70016905 0.19675562
0.60676879 0.65105207 0.90651416
0.57329202 0.40206760 0.41851274
0.43187319 0.57849103 0.41009701
0.56110815 0.63100095 0.30493140
0.41944713 0.36590771 0.62222802
0.60760419 0.39936425 0.64895108
0.50219977 0.50433257 0.56090037
0.62056007 0.61071546 0.48826279
0.52654731 0.37215190 0.83463138
0.48395246 0.53386635 0.91419490
0.44663167 0.52638803 0.73612029
0.60591953 0.58465613 0.72254052
0.59076862 0.64505401 0.09817521
0.50647272 0.79175255 0.03861489
0.62305413 0.82134336 0.91061021
0.33669814 0.75314343 0.01019319
0.55833674 0.84081207 0.42032844
0.38440627 0.87968045 0.39319525
0.63916485 0.94923179 0.12865379
0.34996864 0.72900943 0.46554562
0.71931583 0.75994733 0.46427976
0.28729030 0.89840693 0.54917261
0.66694607 0.93008295 0.53887947
0.34159191 0.62375423 0.62360703
0.50954562 0.72537453 0.77718182
0.35497578 0.78829037 0.68512507
0.44199240 0.90395456 0.80181493
0.71004635 0.01896939 0.89266932
0.79167627 0.16066588 0.96692645
0.78058904 0.29856347 0.11525920
0.93480987 0.23818955 0.01878266
0.81825753 0.14572051 0.19729424
0.96947872 0.05919378 0.28479518
0.86782764 0.17479855 0.41104835
0.95112782 0.24938141 0.25552067
0.75790398 0.07960155 0.52407163
0.88667767 0.18797061 0.61955542
0.75258849 0.27490900 0.53663136
0.97435505 0.51928650 0.63872766
0.60549331 0.91471209 0.73149392
0.91735632 0.02037254 0.98632637
0.65104941 0.29011360 0.94837754
0.86605647 0.37279603 0.88100927
0.73162686 0.43901191 0.02533443
0.00872858 0.42144439 0.19014855
0.91553600 0.53886062 0.08381917
0.92478700 0.51861517 0.87969077
0.69883770 0.39566064 0.29427230
0.84161868 0.46173385 0.26706434
0.73422432 0.58759900 0.33238358
0.96106664 0.59588277 0.27681418
0.73963631 0.43792850 0.49027701
0.87214420 0.38920732 0.63876816
0.76954351 0.57837272 0.62218282
0.88174288 0.53627957 0.45834403
0.71209582 0.40836915 0.80718859
0.04538956 0.35261423 0.97914029
0.77570293 0.57012352 0.91263894
0.05528374 0.60890050 0.80154814
0.73873661 0.72288045 0.03665948
0.91978929 0.72038016 0.10795924
0.77519407 0.01672112 0.08304841
0.91512044 0.84474823 0.95852484
0.68430116 0.76641156 0.26847291
0.02903564 0.72539571 0.32040667
0.74718856 0.95703657 0.31887271
0.81954686 0.85589774 0.15524784
0.85294622 0.82060249 0.33894434
0.88503069 0.70343968 0.48107591
0.63106567 0.75995055 0.63062187
0.84211691 0.90785855 0.51355003
0.75344448 0.81912344 0.76314717
0.91013968 0.74529943 0.79396070
0.76501712 0.87602058 0.96204881
0.88289295 0.92442368 0.75130205
KC3P opt. all (VASP)
1
14.221997 0.037599 0.085244
0.037711 14.436235 0.022968
0.071305 0.020296 12.307406
C Si O
13 65 138
Direct configuration= 12
0.00971581 0.00961434 -0.01088801
0.06082313 0.02656425 0.89409583
0.13398019 0.66810261 0.12398978
0.23401251 0.63570617 0.04179930
0.17582603 0.54946528 0.39388815
0.13416091 0.85752936 0.36106839
0.11394403 0.80291534 0.15930770
0.03669101 0.68869990 0.77770421
0.47580935 0.13473933 0.91274402
0.37078881 0.36427209 0.22243588
0.30806393 0.68279349 0.95512646
0.34192063 0.68252813 0.84770973
0.61085883 0.38518982 0.31349342
0.15424363 0.19522505 0.09493503
0.07302939 0.03150865 0.23470584
0.19627816 0.17627070 0.35637113
0.98019400 0.17424800 0.69168006
0.18623208 0.18596501 0.65074072
0.98567098 0.95385345 0.71523145
0.14865921 0.12245636 0.88371681
0.09645463 0.43042108 0.05236188
0.20312873 0.56534589 0.15702254
0.04304356 0.31998105 0.25118961
-0.00462472 0.41911272 0.65543619
0.26033048 0.40053547 0.77488492
0.95525928 0.30545038 0.91307095
0.12764283 0.51016739 0.84627810
0.88501657 0.58618281 0.96421581
0.22710625 0.88340084 0.09200752
0.01577904 0.71291214 0.18754190
0.98904515 0.64856295 0.41151886
0.06905876 0.78910466 0.57889806
0.15638230 0.85743685 0.85976723
0.29650017 0.07816509 0.01761397
0.55515775 0.19996011 0.13217582
0.48232183 0.89525367 0.33462222
0.52120448 0.11369572 0.35246970
0.34757551 0.11658102 0.52578570
0.54876419 0.18009420 0.69311716
0.26090784 0.84622693 0.66091100
0.45476156 0.43010492 0.14423134
0.50380599 0.63206730 0.18415595
0.37118643 0.26525815 0.29050762
0.53424964 0.53276027 0.44001614
0.14029919 0.35094130 0.48072893
0.49745410 0.44020533 0.66101716
0.36413334 0.29927335 0.55270509
0.43831827 0.42829246 0.89060476
0.61396432 0.72883492 0.00394259
0.41850118 0.79704005 0.12739729
0.30468510 0.82836955 0.45299155
0.34661683 0.61822625 0.49344552
0.63082548 0.82579180 0.52099072
0.31610003 0.58300032 0.74116847
0.41326935 0.78909395 0.79372398
0.68979602 0.95184524 0.01323733
0.83481584 0.20727750 0.07762695
0.67789221 0.03999516 0.21177998
0.90249283 0.15327452 0.28764935
0.75273334 0.97699551 0.47359404
0.81162569 0.17998288 0.52388134
0.52117195 0.98578590 0.77070427
0.80699751 0.05404076 0.96023146
0.69328745 0.33627924 0.05392854
0.92403910 0.50796336 0.20668948
0.77547109 0.48055273 0.37163658
0.65070298 0.33168647 0.54868703
0.86292960 0.49833961 0.58174850
0.63669388 0.32743539 0.82680020
0.78399402 0.45849997 0.90175333
0.53149471 0.61156176 0.82342522
0.83375343 0.79011522 0.04616373
0.66612096 0.67323128 0.34465446
0.76862359 0.84646886 0.26097316
0.66720991 0.62320125 0.61811467
0.83794288 0.79693549 0.46000734
0.64330392 0.81866330 0.78159142
0.85260671 0.83512477 0.83424111
0.08781163 0.11305184 0.13543029
0.11557485 0.29080545 0.15930016
0.26688462 0.16815488 0.09219039
0.13884396 0.08806949 0.32336924
0.27769544 0.12712913 0.42663527
0.12133215 0.26056268 0.38887202
0.26009574 0.23802054 0.27558827
0.07633896 0.18346480 0.60985914
0.25507366 0.10290767 0.61378702
0.98103462 0.26059227 0.78928539
0.37826787 0.30465529 0.42186291
0.97373566 0.06410860 0.71786680
0.24434755 0.05891308 0.90731282
0.12754503 0.20434863 0.96693756
0.17856469 0.18738119 0.77915248
0.08526130 0.52107233 0.97259226
0.18709803 0.45249993 0.12641651
0.04964078 0.34928018 0.56164158
0.19558342 0.43249266 0.42366425
0.09041756 0.56604145 0.41797598
0.20592809 0.54406045 0.28781427
0.09271460 0.42508918 0.74217618
0.23471541 0.29125931 0.58150139
0.20497393 0.42131128 0.88851523
0.24732133 0.58411757 0.45889832
0.35675869 0.37159819 0.81677662
0.22096945 0.57707339 0.81960763
0.95249395 0.67305747 0.94729937
0.27316825 0.47407322 0.67907602
0.18457047 0.89158631 0.97769317
0.31569052 0.83771909 0.16094635
0.03386876 0.96536040 0.08440125
0.27822866 0.98975961 0.10007370
0.21542996 0.81288016 0.35228632
0.11616366 0.92053714 0.27406499
0.48161155 0.86474452 0.20936528
0.04520946 0.69422381 0.52008771
0.17949194 0.78184737 0.61483595
0.02819676 0.89782289 0.61445381
0.08400131 0.85305829 0.43293883
0.03447682 0.73542792 0.69477999
0.12228191 0.75240886 0.85118630
0.06426021 0.94884960 0.82526295
0.23058544 0.90499515 0.76782619
0.52962920 0.17126983 0.00763856
0.64411417 0.12659183 0.13794523
0.54600725 0.42335806 0.24090051
0.60097732 0.30556373 0.12963206
0.49057411 0.00716298 0.31318925
0.63972650 0.07385472 0.33071520
0.43529539 0.16361143 0.26226116
0.58607044 0.23516929 0.31898223
0.44856994 0.09028505 0.46618282
0.53381642 0.07013906 0.67462576
0.39264962 0.20196228 0.60454744
0.57550237 0.23654904 0.56862479
0.46853617 0.18724806 0.81538554
0.52057326 0.04557765 0.88725023
0.38832747 0.11869399 0.95450358
0.63356546 0.23719085 0.75735673
0.42222865 0.40414289 0.02189373
0.44892536 0.53561570 0.16578350
0.41369499 0.70044097 0.19760152
0.61130685 0.65256393 0.90693807
0.57009704 0.40617758 0.41990621
0.42971603 0.57711964 0.40758914
0.56109213 0.62887366 0.30999093
0.42021553 0.36739195 0.62587151
0.60962020 0.39843627 0.64908880
0.50345827 0.50769724 0.55727987
0.61975191 0.61219598 0.48653898
0.52827007 0.37483907 0.82593748
0.48296993 0.53629252 0.91582680
0.44321064 0.52673129 0.74220235
0.60717778 0.58342340 0.71827106
0.59187322 0.64665104 0.10239991
0.50763952 0.78904638 0.03594379
0.61952633 0.82320697 0.91157006
0.34013465 0.75386517 0.00854721
0.55751329 0.83799451 0.42016491
0.38881761 0.88654072 0.38619742
0.63484074 0.94715710 0.13378148
0.35097329 0.72615179 0.46457971
0.71803672 0.75963786 0.46350064
0.28331983 0.90181465 0.54965385
0.66551994 0.93001452 0.53722668
0.34295401 0.62451207 0.62459151
0.50944104 0.72507349 0.77653503
0.35429581 0.78973125 0.68142046
0.43965565 0.90231916 0.80294372
0.71403746 0.01682882 0.89978989
0.79211144 0.16525173 0.96604739
0.78411884 0.29773412 0.12077143
0.93544860 0.23486837 0.02116892
0.82242156 0.14619559 0.19371645
0.96539794 0.05576861 0.28600849
0.86718239 0.17412829 0.41098684
0.95364981 0.25152364 0.25224935
0.75762376 0.07924380 0.52393628
0.88579341 0.18943700 0.62176749
0.74915227 0.27407935 0.53583185
0.96776420 0.52796646 0.63386794
0.60558375 0.91476760 0.73138682
0.91732195 0.02176945 0.98729723
0.65453890 0.28749048 0.94439662
0.86342307 0.36769594 0.88435506
0.72867141 0.44213530 0.02397316
0.01256999 0.42233180 0.18442861
0.91132448 0.53767456 0.08323760
0.92911704 0.51437792 0.87433848
0.69628690 0.39409770 0.29706930
0.84169964 0.45553909 0.26967301
0.73667438 0.58664309 0.33438392
0.96081373 0.59539947 0.27715361
0.73807032 0.43843336 0.48979343
0.87519795 0.38710893 0.63861394
0.77234538 0.57633271 0.62229527
0.87940945 0.52974565 0.45758267
0.71459555 0.41242639 0.80872506
0.04565310 0.35366000 0.97620981
0.77259281 0.57236424 0.91572424
0.05482670 0.60997068 0.79635795
0.73984879 0.72576857 0.03739368
0.91907053 0.72438994 0.11542935
0.77186496 0.01713905 0.09120247
0.91415518 0.83831147 0.95631232
0.68250489 0.76807949 0.26746149
0.02769457 0.73089379 0.31899642
0.74721583 0.95652562 0.31873773
0.81814832 0.86165819 0.15040725
0.85663807 0.82040089 0.33847728
0.88679464 0.70210118 0.48164693
0.62936312 0.75741896 0.63134219
0.83952116 0.90493858 0.51274473
0.75337888 0.81498607 0.76569038
0.90822040 0.73879980 0.79182675
0.76532346 0.87594463 0.96183610
0.88421771 0.92591110 0.75679114
KC3P opt. all (VASP)
1
14.224772 0.035266 0.090065
0.035383 14.440225 0.016982
0.075463 0.015167 12.313661
C Si O
13 65 138
Direct configuration= 13
0.00905815 0.00927071 -0.01044604
0.06058373 0.02810440 0.89346740
0.13257832 0.66647690 0.12570130
0.23538816 0.63542215 0.04208720
0.17624059 0.54891463 0.39358181
0.13441787 0.85541048 0.35988752
0.11404083 0.80383819 0.16060659
0.03532648 0.68874720 0.77779726
0.47532399 0.13436341 0.91180575
0.37150589 0.36575048 0.22085606
0.30741548 0.68343674 0.95484143
0.34115240 0.68294294 0.84613500
0.60944070 0.38462230 0.31244678
0.15481798 0.19585698 0.09555929
0.07288638 0.03176383 0.23496265
0.19598541 0.17654203 0.35662258
0.97935938 0.17423829 0.69171695
0.18565894 0.18681973 0.65053291
0.98630887 0.95349950 0.71559986
0.14926864 0.12168752 0.88428792
0.09612674 0.42949452 0.05301831
0.20347847 0.56635066 0.15773348
0.04237691 0.31980416 0.25225533
-0.00353868 0.41734917 0.65609669
0.25894174 0.39943140 0.77264819
0.95572753 0.30631042 0.91345845
0.12845740 0.51094656 0.84655129
0.88404313 0.58755361 0.96553506
0.22676396 0.88407030 0.09400214
0.01506780 0.71202722 0.18819833
0.98920572 0.64926347 0.41262624
0.06816681 0.78917336 0.57890414
0.15598574 0.85819428 0.85921918
0.29728489 0.07779050 0.01780432
0.55538234 0.20022153 0.13343020
0.48313412 0.89596389 0.33436324
0.52059499 0.11303642 0.35281939
0.34751171 0.11692958 0.52534196
0.54859224 0.18106171 0.69230255
0.26047088 0.84600789 0.66133611
0.45414300 0.42907402 0.14450871
0.50434637 0.63285815 0.18449508
0.37177075 0.26470299 0.29103977
0.53358483 0.53205732 0.43971921
0.14076794 0.35164373 0.47991435
0.49768988 0.44053629 0.66140346
0.36352565 0.29928348 0.55249040
0.43864568 0.42858744 0.89031673
0.61377057 0.72913300 0.00448908
0.41869906 0.79731109 0.12710712
0.30592367 0.82760648 0.45169945
0.34758018 0.61849570 0.49396848
0.63102165 0.82579081 0.52051653
0.31637563 0.58276544 0.74146783
0.41371586 0.78887411 0.79452153
0.69094377 0.95183309 0.01321342
0.83481638 0.20765594 0.07799370
0.67954363 0.04055871 0.21105011
0.90231177 0.15298106 0.28848151
0.75279564 0.97704753 0.47346959
0.81135657 0.17999073 0.52438757
0.52152929 0.98548551 0.77067320
0.80727512 0.05413857 0.95990680
0.69274454 0.33678822 0.05411183
0.92478472 0.50792973 0.20682926
0.77443001 0.48091645 0.37177068
0.65208242 0.33270750 0.54951199
0.86138481 0.49717121 0.58190572
0.63625752 0.32820735 0.82731118
0.78350974 0.45794765 0.90153596
0.53182782 0.61167957 0.82338753
0.83288006 0.79154825 0.04570463
0.66563266 0.67332255 0.34421563
0.76797384 0.84710607 0.26230303
0.66723739 0.62246195 0.61750869
0.83675560 0.79736744 0.46104518
0.64283484 0.81815079 0.78247963
0.85248867 0.83624768 0.83429367
0.08769217 0.11274468 0.13524032
0.11568087 0.29064304 0.15858635
0.26678322 0.16783245 0.09285174
0.13907533 0.08808316 0.32244821
0.27681908 0.12671027 0.42610065
0.12031169 0.26161247 0.38860858
0.25998461 0.23805218 0.27537582
0.07551757 0.18328101 0.61080170
0.25479677 0.10394802 0.61327244
0.98132968 0.26131080 0.78776000
0.37860698 0.30568920 0.42226365
0.97315873 0.06417298 0.71821340
0.24376907 0.05904308 0.90677305
0.12715332 0.20488577 0.96771690
0.17853876 0.18670214 0.77927516
0.08591707 0.51962457 0.97228535
0.18723941 0.45239473 0.12660013
0.05082157 0.34908391 0.56126971
0.19498247 0.43325878 0.42439670
0.09074853 0.56670727 0.41918733
0.20575901 0.54416949 0.28753756
0.09420431 0.42417635 0.74200722
0.23557670 0.29165599 0.58168625
0.20489288 0.42149768 0.88711211
0.24735581 0.58336858 0.45762381
0.35705132 0.37087847 0.81625745
0.22189264 0.57772211 0.82073039
0.95345266 0.67236009 0.94481798
0.27359589 0.47509121 0.67912080
0.18416796 0.89143084 0.97739690
0.31435363 0.83782721 0.15792625
0.03538863 0.96461885 0.08456809
0.27877655 0.98958707 0.09887805
0.21700528 0.81219647 0.35258464
0.11622693 0.92074081 0.27345442
0.48082835 0.86501383 0.20976503
0.04418974 0.69362423 0.51992120
0.17846645 0.78241387 0.61551032
0.02881933 0.89792668 0.61344769
0.08304979 0.85173533 0.43396494
0.03450103 0.73565762 0.69445909
0.12362206 0.75241972 0.85202539
0.06455173 0.94736708 0.82469118
0.23050449 0.90491674 0.76845351
0.52999136 0.17059158 0.00685402
0.64333525 0.12712733 0.13873074
0.54775983 0.42180071 0.24121269
0.60228603 0.30424501 0.12923883
0.48964780 0.00630956 0.31464445
0.63892595 0.07452003 0.33118364
0.43602552 0.16365068 0.26286277
0.58667165 0.23486413 0.31922555
0.44743850 0.08996474 0.46641613
0.53429661 0.07037029 0.67364411
0.39316635 0.20140194 0.60351937
0.57625285 0.23621624 0.56830319
0.46803969 0.18733668 0.81592270
0.51986273 0.04577003 0.88682492
0.38863138 0.11888458 0.95378886
0.63228055 0.23675008 0.75698752
0.42149159 0.40436751 0.02112740
0.44831683 0.53618550 0.16650686
0.41416209 0.70037233 0.19738864
0.61016176 0.65218316 0.90682992
0.57090358 0.40514002 0.41955736
0.43026091 0.57746460 0.40822299
0.56109435 0.62941248 0.30871150
0.42002080 0.36701869 0.62495132
0.60911125 0.39867091 0.64905277
0.50314228 0.50684676 0.55819581
0.61995659 0.61182149 0.48697558
0.52783828 0.37415789 0.82813482
0.48321780 0.53568048 0.91541603
0.44407225 0.52664625 0.74066709
0.60686129 0.58373327 0.71934875
0.59159349 0.64624957 0.10133279
0.50734541 0.78972877 0.03661693
0.62041663 0.82273629 0.91132982
0.33926802 0.75368295 0.00896211
0.55772068 0.83870559 0.42020518
0.38770751 0.88480712 0.38796718
0.63593014 0.94768196 0.13248654
0.35071957 0.72687300 0.46482199
0.71835969 0.75971550 0.46369785
0.28432222 0.90095392 0.54953546
0.66588031 0.93003097 0.53764482
0.34261010 0.62432133 0.62434260
0.50946757 0.72514924 0.77669835
0.35446872 0.78936608 0.68235748
0.44024476 0.90273202 0.80265862
0.71302785 0.01737238 0.89798812
0.79200262 0.16409382 0.96627156
0.78322632 0.29794603 0.11937686
0.93528618 0.23570773 0.02056412
0.82137185 0.14607506 0.19461906
0.96642685 0.05663304 0.28570186
0.86734513 0.17429737 0.41100231
0.95301466 0.25098209 0.25307598
0.75769445 0.07933402 0.52397042
0.88601615 0.18906747 0.62120962
0.75001953 0.27428795 0.53603481
0.96943027 0.52577246 0.63510265
0.60556097 0.91475357 0.73141387
0.91733057 0.02141715 0.98705261
0.65365903 0.28815181 0.94539985
0.86408583 0.36898418 0.88350822
0.72941814 0.44134586 0.02431979
0.01160238 0.42210636 0.18587280
0.91238727 0.53797308 0.08338562
0.92802518 0.51544637 0.87568710
0.69692955 0.39449284 0.29636281
0.84167744 0.45710385 0.26901083
0.73605535 0.58688551 0.33387707
0.96087737 0.59552156 0.27706771
0.73846573 0.43830548 0.48991647
0.87442701 0.38763909 0.63865069
0.77163794 0.57684819 0.62226477
0.87999748 0.53139444 0.45777278
0.71396493 0.41140313 0.80833783
0.04558762 0.35339500 0.97695067
0.77337714 0.57179918 0.91494697
0.05494372 0.60969859 0.79767007
0.73956838 0.72503993 0.03720914
0.91925040 0.72338025 0.11354409
0.77270278 0.01703592 0.08914367
0.91439837 0.83993544 0.95686862
0.68295876 0.76765778 0.26771856
0.02803430 0.72950512 0.31935595
0.74720891 0.95665456 0.31877158
0.81850359 0.86020205 0.15163368
0.85570651 0.82045221 0.33859375
0.88634911 0.70243956 0.48150131
0.62979215 0.75805802 0.63115962
0.84017598 0.90567499 0.51294780
0.75339402 0.81603141 0.76504580
0.90870432 0.74043951 0.79236353
0.76524620 0.87596377 0.96188969
0.88388204 0.92553779 0.75540440
KC3P opt. all (VASP)
1
14.209642 0.031977 0.068704
0.032004 14.396180 0.030616
0.057066 0.026812 12.281033
C Si O
13 65 138
Direct configuration= 14
0.00925890 0.00527617 -0.00200879
0.06410820 0.02613346 0.89494047
0.14036804 0.67416979 0.11776723
0.23069623 0.63805040 0.04065167
0.17869014 0.55096141 0.39389196
0.14143852 0.86542910 0.35320771
0.11552515 0.79819643 0.15240084
0.04071326 0.69358966 0.77724223
0.47715310 0.13400185 0.91472194
0.37131789 0.36513302 0.22284878
0.30803508 0.68252984 0.95654214
0.34287815 0.68078314 0.85325461
0.60838391 0.38838021 0.31422306
0.15291972 0.19448347 0.09366908
0.07152326 0.03185345 0.23330927
0.19927824 0.17483000 0.35434265
0.98158843 0.17634657 0.69119877
0.18680537 0.18420885 0.64868684
0.98439377 0.95513140 0.71596130
0.14794845 0.12101637 0.88203341
0.09494276 0.43222867 0.04919809
0.20236927 0.56141404 0.15631310
0.04211489 0.32191973 0.25056912
-0.00520470 0.42246538 0.65602163
0.25926646 0.40497019 0.78089287
0.95359358 0.30444904 0.91434987
0.12397814 0.50908725 0.84534260
0.88775093 0.58163592 0.95799795
0.22893058 0.88011661 0.09454280
0.01717836 0.71713134 0.18380425
0.98931738 0.64807061 0.40913160
0.07216444 0.78794646 0.58029868
0.15536431 0.85521002 0.85944286
0.29761022 0.07866721 0.01910861
0.55703125 0.20063121 0.13113953
0.48610321 0.89671905 0.32942226
0.52234289 0.11540456 0.35027944
0.34989662 0.11589411 0.52687804
0.54850089 0.18149050 0.69540805
0.26134590 0.84674373 0.66091034
0.45509636 0.42880066 0.14625171
0.50311552 0.62932030 0.18353442
0.37034616 0.26287601 0.29196680
0.53511614 0.53598439 0.43900485
0.13912199 0.34779576 0.48279806
0.49857838 0.44229848 0.66215731
0.36444450 0.29945666 0.55008716
0.44041417 0.42890394 0.89280353
0.61445891 0.72735694 0.00355344
0.42098744 0.79575307 0.12797073
0.30493849 0.83045972 0.44877231
0.34557327 0.61803995 0.49085339
0.62991023 0.82472037 0.51954539
0.31656173 0.58334299 0.74184401
0.41194822 0.78744136 0.79319047
0.68953757 0.94941280 0.01422900
0.83661061 0.20689336 0.07727131
0.67514180 0.03662699 0.21148591
0.90382744 0.15335352 0.28651869
0.75336280 0.97636222 0.47198260
0.81227244 0.18059202 0.52348490
0.51989562 0.98610783 0.77317251
0.80620074 0.05402519 0.96588771
0.69354028 0.33719254 0.05409713
0.92334500 0.50774685 0.20525405
0.77813848 0.48164425 0.37374509
0.64731231 0.32993951 0.54594465
0.86238766 0.50258954 0.58358170
0.63811715 0.33052118 0.82628357
0.78549272 0.45810496 0.90124104
0.53211821 0.61106968 0.82503839
0.83740601 0.78925268 0.04644080
0.66714806 0.67316556 0.34600629
0.76974806 0.84551997 0.26065621
0.66732974 0.62394024 0.61930963
0.83852520 0.79634410 0.45977358
0.64343539 0.81840238 0.78012311
0.85440625 0.83004583 0.83583464
0.08841663 0.11212404 0.13832344
0.11841579 0.28923053 0.15783302
0.26544316 0.16922643 0.09026277
0.13750935 0.08693311 0.32468375
0.27939802 0.12887202 0.42751345
0.12243021 0.26027669 0.39361758
0.26026929 0.23662829 0.27617444
0.07882327 0.18309554 0.60948863
0.25655306 0.09902610 0.61543106
0.98089798 0.25549343 0.79176457
0.37736386 0.30144133 0.42214932
0.97588847 0.06593158 0.71583785
0.24250915 0.05973695 0.90651357
0.12863340 0.20320289 0.96640335
0.17875681 0.18942115 0.77888727
0.08458410 0.52429615 0.97353095
0.18645519 0.45348567 0.12484401
0.04705542 0.35244764 0.56183885
0.19590157 0.42998493 0.42312134
0.08942499 0.56365982 0.41480892
0.20632342 0.54515939 0.29108124
0.08691227 0.42899989 0.74319380
0.23197008 0.28994591 0.58102995
0.20444908 0.41955371 0.88951364
0.24160935 0.58401878 0.45937224
0.36161558 0.37186146 0.82253070
0.21648245 0.57518050 0.81697992
0.94901972 0.67612237 0.95430507
0.27243586 0.47192336 0.67848360
0.18506536 0.89090867 0.97363876
0.31554822 0.83930888 0.16715586
0.03002188 0.97098170 0.07847668
0.27656501 0.99137606 0.10171690
0.21251895 0.81615581 0.35397801
0.11633902 0.91962546 0.27636917
0.48369657 0.86251525 0.20945243
0.04793555 0.69602608 0.51763298
0.18096292 0.78008204 0.61192501
0.02754791 0.89650739 0.61608249
0.07831945 0.85674828 0.44269075
0.03413619 0.73554260 0.69360723
0.11970424 0.75538151 0.85029159
0.06410298 0.94987752 0.82565051
0.22984933 0.90396180 0.76739751
0.52629055 0.17283002 0.00647297
0.64436892 0.12652393 0.13649530
0.54473016 0.42591919 0.24337012
0.59742356 0.30795411 0.12888809
0.49440939 0.00849431 0.30959254
0.64026306 0.07330045 0.33135626
0.43375729 0.16516102 0.26024873
0.58271406 0.23410612 0.31863834
0.45060744 0.09216822 0.46780974
0.53274493 0.06738372 0.67763515
0.39108229 0.20141477 0.60696590
0.57352276 0.23712491 0.57117867
0.47071238 0.18672635 0.81561619
0.52234623 0.04529599 0.88774708
0.38939736 0.11845452 0.95626002
0.63691467 0.23429788 0.75516963
0.42457505 0.40243988 0.02021577
0.45056433 0.53786300 0.16365735
0.41413566 0.69951453 0.19844485
0.61307093 0.65302253 0.90561326
0.56978757 0.40920063 0.41918909
0.42718297 0.57549251 0.40825795
0.56263503 0.62722062 0.31213468
0.42045368 0.36847648 0.62780911
0.61020248 0.39698199 0.64757917
0.50309195 0.50920273 0.55797918
0.61954659 0.61389016 0.48635109
0.52849779 0.37724723 0.82065885
0.48250417 0.53717490 0.91721428
0.44071944 0.52469490 0.74418649
0.60802501 0.58336450 0.71522406
0.59130844 0.64809795 0.10698247
0.50820398 0.78654125 0.03482632
0.61703370 0.82474014 0.91181188
0.34169630 0.75536543 0.00794951
0.55664848 0.83578793 0.42110646
0.38094823 0.88760876 0.38883956
0.63062241 0.94594149 0.13712518
0.35099159 0.72727247 0.46382231
0.71813962 0.76005492 0.46268944
0.28132408 0.90564957 0.54812199
0.66433001 0.93063244 0.53613407
0.34395635 0.62486268 0.62231262
0.50956612 0.72558199 0.77542496
0.35494548 0.79145134 0.67849194
0.43878489 0.90213764 0.80290631
0.71496998 0.01715269 0.90325386
0.79231370 0.16676054 0.96516008
0.78449678 0.29837248 0.12237671
0.93631367 0.23291414 0.02183771
0.82697206 0.14625592 0.19248422
0.96323689 0.05476517 0.28611616
0.86757885 0.17361576 0.40840863
0.95592752 0.25226457 0.25118076
0.75772265 0.07898950 0.52401022
0.88551349 0.19011083 0.62301153
0.74626897 0.27227191 0.53516811
0.96331705 0.53178060 0.62991782
0.60419568 0.91673824 0.73139150
0.91681511 0.02328406 0.98611965
0.65815465 0.28618198 0.94372053
0.86293234 0.36318951 0.88876241
0.72595507 0.44127739 0.02323488
0.01437839 0.42388350 0.18058449
0.90775420 0.53683574 0.08423302
0.92979525 0.51103198 0.87094897
0.69402227 0.39309722 0.29902607
0.84372673 0.45087650 0.27017589
0.73867742 0.58561522 0.33489304
0.96084328 0.59502596 0.27700333
0.73696284 0.43772682 0.49059305
0.88063283 0.38917348 0.63790306
0.77348680 0.57579848 0.62277442
0.87834986 0.52504148 0.45307584
0.71465442 0.41459705 0.80985276
0.04532270 0.35538931 0.97399178
0.77351328 0.57396937 0.91858761
0.05464004 0.60670030 0.79372307
0.73868647 0.72651427 0.03803296
0.91949415 0.72636289 0.12242759
0.76944298 0.01846000 0.09209827
0.91229690 0.83398642 0.95314180
0.68259677 0.76812646 0.26746624
0.02623078 0.73298010 0.31906760
0.74726415 0.95541469 0.31955133
0.81772901 0.86478587 0.14618350
0.85857353 0.82001093 0.33438664
0.88950508 0.69960244 0.48121368
0.62893386 0.75425877 0.63247937
0.83736516 0.90267213 0.51161883
0.75445037 0.81179895 0.76625150
0.90557666 0.73500856 0.79199232
0.76695701 0.87605379 0.96330452
0.88395877 0.92553702 0.76159214
KC3P opt. all (VASP)
1
14.212279 0.032550 0.072428
0.032593 14.403858 0.028240
0.060273 0.024782 12.286721
C Si O
13 65 138
Direct configuration= 15
0.00922214 0.00597584 -0.00348435
0.06349290 0.02647817 0.89468155
0.13901013 0.67282319 0.11915314
0.23151523 0.63759081 0.04090452
0.17826252 0.55060346 0.39383741
0.14021445 0.86367604 0.35437508
0.11526819 0.79918171 0.15383355
0.03977315 0.69274263 0.77733855
0.47683326 0.13406542 0.91421160
0.37135028 0.36524128 0.22250042
0.30792661 0.68268863 0.95624451
0.34257548 0.68116175 0.85200925
0.60856777 0.38772340 0.31391364
0.15325146 0.19472345 0.09399977
0.07176151 0.03183760 0.23359869
0.19870419 0.17512891 0.35473982
0.98119947 0.17597776 0.69128908
0.18660583 0.18466507 0.64900865
0.98472783 0.95484617 0.71589902
0.14817937 0.12113346 0.88242774
0.09515012 0.43175008 0.04986670
0.20256336 0.56227709 0.15656073
0.04216090 0.32154957 0.25086433
-0.00491416 0.42157083 0.65603625
0.25920772 0.40400285 0.77945280
0.95396585 0.30477473 0.91419435
0.12476016 0.50941236 0.84555485
0.88710582 0.58266946 0.95931306
0.22855253 0.88080793 0.09444687
0.01681082 0.71623814 0.18457263
0.98929873 0.64827869 0.40974215
0.07146656 0.78816104 0.58005348
0.15547282 0.85573189 0.85940337
0.29755312 0.07851408 0.01888071
0.55674400 0.20055918 0.13153949
0.48558616 0.89658619 0.33028513
0.52203834 0.11499004 0.35072332
0.34948013 0.11607530 0.52660863
0.54851612 0.18141597 0.69486536
0.26119327 0.84661497 0.66098463
0.45492961 0.42884867 0.14594672
0.50333067 0.62993883 0.18370201
0.37059463 0.26319566 0.29180484
0.53484891 0.53529755 0.43913002
0.13940873 0.34846908 0.48229377
0.49842308 0.44199042 0.66202562
0.36428469 0.29942600 0.55050697
0.44010498 0.42884889 0.89236840
0.61433907 0.72766733 0.00371642
0.42058797 0.79602554 0.12781879
0.30511095 0.82996043 0.44928479
0.34592421 0.61811927 0.49139839
0.63010444 0.82490745 0.51971526
0.31652914 0.58324204 0.74177831
0.41225704 0.78769176 0.79342337
0.68978284 0.94983621 0.01405144
0.83629769 0.20702653 0.07739688
0.67591002 0.03731472 0.21141030
0.90356337 0.15328806 0.28686138
0.75326419 0.97648181 0.47224220
0.81211279 0.18048672 0.52364252
0.52018013 0.98599943 0.77273628
0.80638689 0.05404591 0.96484263
0.69340141 0.33712180 0.05409954
0.92359660 0.50777866 0.20552978
0.77749084 0.48151713 0.37339901
0.64814565 0.33042319 0.54656908
0.86221206 0.50164230 0.58328951
0.63779276 0.33011637 0.82646307
0.78514673 0.45807733 0.90129202
0.53206719 0.61117654 0.82474964
0.83661612 0.78965401 0.04631031
0.66688322 0.67319321 0.34569282
0.76943888 0.84579701 0.26094321
0.66731316 0.62368200 0.61899511
0.83821672 0.79652279 0.45999511
0.64333111 0.81835803 0.78053487
0.85407152 0.83113042 0.83556351
0.08828954 0.11223297 0.13778421
0.11793875 0.28947731 0.15796359
0.26567754 0.16898237 0.09071597
0.13778217 0.08713458 0.32429325
0.27894756 0.12849412 0.42726616
0.12205944 0.26051089 0.39274117
0.26021949 0.23687737 0.27603449
0.07824670 0.18312765 0.60971710
0.25624629 0.09988698 0.61505227
0.98097266 0.25651123 0.79106362
0.37758100 0.30218413 0.42216885
0.97541256 0.06562363 0.71625258
0.24272904 0.05961563 0.90655944
0.12837548 0.20349691 0.96663217
0.17871874 0.18894564 0.77895553
0.08481624 0.52347951 0.97331455
0.18659239 0.45329469 0.12515141
0.04771238 0.35185969 0.56174117
0.19574160 0.43055717 0.42334334
0.08965707 0.56419212 0.41557402
0.20622409 0.54498678 0.29046188
0.08818433 0.42815690 0.74298955
0.23259968 0.29024497 0.58114541
0.20452607 0.41989398 0.88909364
0.24261174 0.58390556 0.45906850
0.36081763 0.37169029 0.82143303
0.21742752 0.57562460 0.81763659
0.94979103 0.67546603 0.95264893
0.27263857 0.47247724 0.67859471
0.18490961 0.89099940 0.97429526
0.31533762 0.83905106 0.16554257
0.03095953 0.96986845 0.07954424
0.27695024 0.99106373 0.10122173
0.21330138 0.81546386 0.35373660
0.11631885 0.91982090 0.27585946
0.48319621 0.86295199 0.20950572
0.04728229 0.69560563 0.51803226
0.18052817 0.78048917 0.61255047
0.02776925 0.89675599 0.61562207
0.07914277 0.85587315 0.44116800
0.03420006 0.73556260 0.69375621
0.12038820 0.75486352 0.85059639
0.06418097 0.94943870 0.82548345
0.22996394 0.90412866 0.76758209
0.52693637 0.17243870 0.00654113
0.64418906 0.12662908 0.13688560
0.54525821 0.42519947 0.24299475
0.59827203 0.30730569 0.12895158
0.49357949 0.00811139 0.31047453
0.64002973 0.07351368 0.33132545
0.43415364 0.16489664 0.26070661
0.58340485 0.23423873 0.31874203
0.45005403 0.09178300 0.46756563
0.53301494 0.06790658 0.67693746
0.39144520 0.20141310 0.60636413
0.57399850 0.23696654 0.57067707
0.47024607 0.18683292 0.81566884
0.52191265 0.04537892 0.88758506
0.38926315 0.11853004 0.95582778
0.63610648 0.23472622 0.75548549
0.42403724 0.40277669 0.02037381
0.45017269 0.53756918 0.16415505
0.41414007 0.69966467 0.19826008
0.61256349 0.65287547 0.90582520
0.56998224 0.40849059 0.41925459
0.42772017 0.57583747 0.40825239
0.56236549 0.62760431 0.31153546
0.42037744 0.36822196 0.62730976
0.61001245 0.39727706 0.64783607
0.50310068 0.50879074 0.55801752
0.61961819 0.61352836 0.48646077
0.52838425 0.37670594 0.82196595
0.48262824 0.53691387 0.91690048
0.44130382 0.52503674 0.74357198
0.60782287 0.58342835 0.71594458
0.59135684 0.64777556 0.10599543
0.50805468 0.78709832 0.03513842
0.61762386 0.82438995 0.91172903
0.34127271 0.75507100 0.00812610
0.55683551 0.83629827 0.42094868
0.38212747 0.88711926 0.38868967
0.63154769 0.94624669 0.13631568
0.35094433 0.72720246 0.46399703
0.71817823 0.75999544 0.46286583
0.28184740 0.90482841 0.54837086
0.66460086 0.93052712 0.53639872
0.34372185 0.62476768 0.62266713
0.50954919 0.72550613 0.77564759
0.35486306 0.79108615 0.67916785
0.43903962 0.90224166 0.80286334
0.71462989 0.01719178 0.90233285
0.79225955 0.16629407 0.96535477
0.78427438 0.29829829 0.12185208
0.93613419 0.23340276 0.02161425
0.82599525 0.14622377 0.19285570
0.96379355 0.05509197 0.28604435
0.86753867 0.17373456 0.40886177
0.95541957 0.25203993 0.25151139
0.75771774 0.07904975 0.52400319
0.88560076 0.18992866 0.62269694
0.74692375 0.27262445 0.53532034
0.96438478 0.53072953 0.63082707
0.60443385 0.91639125 0.73139621
0.91690520 0.02295750 0.98628324
0.65737058 0.28652601 0.94401231
0.86313269 0.36420355 0.88784326
0.72655965 0.44128934 0.02342554
0.01389507 0.42357190 0.18150832
0.90856256 0.53703491 0.08408608
0.92948760 0.51180313 0.87177574
0.69452908 0.39334174 0.29856118
0.84336911 0.45196549 0.26997042
0.73821967 0.58583739 0.33471442
0.96084927 0.59511261 0.27701450
0.73722498 0.43782816 0.49047514
0.87954996 0.38890483 0.63803217
0.77316409 0.57598203 0.62268458
0.87863870 0.52615174 0.45389606
0.71453363 0.41403875 0.80958838
0.04536951 0.35504018 0.97450942
0.77348862 0.57359041 0.91795166
0.05469404 0.60722403 0.79441245
0.73884012 0.72625662 0.03788952
0.91944950 0.72584260 0.12087538
0.77001112 0.01821153 0.09158311
0.91266470 0.83502621 0.95379267
0.68265997 0.76804449 0.26751055
0.02654543 0.73237250 0.31911922
0.74725439 0.95563160 0.31941478
0.81786522 0.86398361 0.14713724
0.85807417 0.82008738 0.33512103
0.88895452 0.70009837 0.48126245
0.62908350 0.75492332 0.63224821
0.83785610 0.90319713 0.51185138
0.75426593 0.81253916 0.76603961
0.90612277 0.73595828 0.79205709
0.76665814 0.87603818 0.96305673
0.88394399 0.92553804 0.76051059
KC3P opt. all (VASP)
1
14.206195 0.031817 0.088565
0.031939 14.357584 0.035119
0.074305 0.030583 12.262717
C Si O
13 65 138
Direct configuration= 16
0.00539997 0.00526347 -0.00511326
0.06577638 0.02651608 0.89786863
0.14837669 0.68114170 0.11120828
0.22723458 0.64019627 0.04143012
0.17842922 0.55156916 0.39386729
0.13580931 0.87161496 0.35994701
0.11881094 0.79124290 0.14401673
0.04608418 0.69240925 0.78093446
0.47832865 0.13273296 0.91610594
0.37280102 0.36821039 0.22157344
0.30662167 0.68370604 0.96087250
0.34374035 0.67850576 0.85426667
0.60292554 0.39269831 0.31417814
0.15268542 0.19515574 0.09290665
0.06950529 0.03320546 0.23553929
0.20023235 0.17302886 0.35409907
0.98213475 0.17866821 0.69001726
0.18838241 0.18271953 0.64655152
0.98340791 0.95568348 0.71652654
0.14846367 0.11940086 0.87960805
0.09219093 0.43292669 0.04686317
0.20224430 0.56045148 0.15678422
0.04226829 0.32450638 0.24964269
-0.00516812 0.42579202 0.65637188
0.26163272 0.40811237 0.78481941
0.95360065 0.30281053 0.91666817
0.11887157 0.50986664 0.84402446
0.89043921 0.57948590 0.95328337
0.23093837 0.87683597 0.09763050
0.01938396 0.72175620 0.18350080
0.99166528 0.64916557 0.40788120
0.07425215 0.78914378 0.57805060
0.15486405 0.85701731 0.85652951
0.29910743 0.07859665 0.01998968
0.55962331 0.20175339 0.13158016
0.48580519 0.89932635 0.32867176
0.52343233 0.11812016 0.34827199
0.35255867 0.11506324 0.52835462
0.54806821 0.18270324 0.69763068
0.26014335 0.84791682 0.65854395
0.45463242 0.42580931 0.14874300
0.50401789 0.63006405 0.18497776
0.37069103 0.25975392 0.29351115
0.53468789 0.53948020 0.43755982
0.13939317 0.34645328 0.48438382
0.50081203 0.44475641 0.66384174
0.36462578 0.30033932 0.55016044
0.44439204 0.43051638 0.89422702
0.61564839 0.72694698 0.00509103
0.42286596 0.79417249 0.12733510
0.30459134 0.83054000 0.44594398
0.34494967 0.61854021 0.48878086
0.62983317 0.82388288 0.51867476
0.31692575 0.58381179 0.74275146
0.41133280 0.78544762 0.79351414
0.69005691 0.94560630 0.01609875
0.83761900 0.20806685 0.07781219
0.67355834 0.03353027 0.21017483
0.90562915 0.15389475 0.28673222
0.75331032 0.97590788 0.46984385
0.81263840 0.18119342 0.52344200
0.51864311 0.98499855 0.77600229
0.80606389 0.05524462 0.97237893
0.69313404 0.33779774 0.05530149
0.92300810 0.50710961 0.20550164
0.78148858 0.48258740 0.37788398
0.64525935 0.32934397 0.54391740
0.85841784 0.50533266 0.58376664
0.63942660 0.33291976 0.82469674
0.78709737 0.45748420 0.90119675
0.53368835 0.61112381 0.82594997
0.83889763 0.78884590 0.04635328
0.66860416 0.67275475 0.34723526
0.77087811 0.84564788 0.25952944
0.66930824 0.62459607 0.61792510
0.83923910 0.79479944 0.45875051
0.64277111 0.81840710 0.78073257
0.85520623 0.82644800 0.83646268
0.08852535 0.11007198 0.14116754
0.12116444 0.28751043 0.15635429
0.26351970 0.17048008 0.08898017
0.13616617 0.08541750 0.32524842
0.28079084 0.13040602 0.42822143
0.12322829 0.25927693 0.39826131
0.26047082 0.23555240 0.27493984
0.07958067 0.18250792 0.60961349
0.25811323 0.09539621 0.61690928
0.98122990 0.25016967 0.79385294
0.37693268 0.29865985 0.42217610
0.97811988 0.06799065 0.71394018
0.24049383 0.06073006 0.90578180
0.12872226 0.20266045 0.96633501
0.17900733 0.19110538 0.77832859
0.08456401 0.52687749 0.97382060
0.18550396 0.45298225 0.12266066
0.04538143 0.35619642 0.56171740
0.19511051 0.42589577 0.42424512
0.08850445 0.56139454 0.41204642
0.20760845 0.54696544 0.29029315
0.08160737 0.43292221 0.74506774
0.22992262 0.28847940 0.58048501
0.20168225 0.41792194 0.89202456
0.23706028 0.58448360 0.46098707
0.36365124 0.37187554 0.82751155
0.21363843 0.57363851 0.81405563
0.94527326 0.67795650 0.95981143
0.27184109 0.46994829 0.67792395
0.18637410 0.89025126 0.97203639
0.31516807 0.84087139 0.17118948
0.03041899 0.97131533 0.08358025
0.27446067 0.99211236 0.10260074
0.21514558 0.81745423 0.35555975
0.11591929 0.92186678 0.27533292
0.48576065 0.85978126 0.20893626
0.04967754 0.69562749 0.51313874
0.18401293 0.77848259 0.61066093
0.02704807 0.89526415 0.61884476
0.08005574 0.86197480 0.44209518
0.03334946 0.73706947 0.69016493
0.11583131 0.75495894 0.84937848
0.06457061 0.94877520 0.82560708
0.22817654 0.90224268 0.76851990
0.52303318 0.17440797 0.00414765
0.64363450 0.12696753 0.13572253
0.54516857 0.42756192 0.24684468
0.59501926 0.30975094 0.12650873
0.49735167 0.00787319 0.30646719
0.64036286 0.07364784 0.33288843
0.43259466 0.16639810 0.25831806
0.57862954 0.23158343 0.31864591
0.45254043 0.09405520 0.46922282
0.53178761 0.06641382 0.67957748
0.38952724 0.20081321 0.60880404
0.57097989 0.23700379 0.57354871
0.47271757 0.18631436 0.81704167
0.52364032 0.04571478 0.88953600
0.39118140 0.11802476 0.95723969
0.63998580 0.23205899 0.75369555
0.42715430 0.40052587 0.01970011
0.45004924 0.53754789 0.16054781
0.41533612 0.69779439 0.19963862
0.61389349 0.65224200 0.90299800
0.56983162 0.41178099 0.41838452
0.42480746 0.57351795 0.40904728
0.56369178 0.62502235 0.31319057
0.41922108 0.36796911 0.62768571
0.61002135 0.39579275 0.64564800
0.50249957 0.51035188 0.56001890
0.62025419 0.61604690 0.48721650
0.52902460 0.37976572 0.81665811
0.48260274 0.53778727 0.91906455
0.43879642 0.52272650 0.74490483
0.60660172 0.58277886 0.71588493
0.59140598 0.64958088 0.11030537
0.50799804 0.78412190 0.03490060
0.61554947 0.82635415 0.91046534
0.34230400 0.75801790 0.00886639
0.55434154 0.83408210 0.42089720
0.37949169 0.89042600 0.38737781
0.62733687 0.94487108 0.13839411
0.34992880 0.73027557 0.46242249
0.71902291 0.76026522 0.46180887
0.27957948 0.90856795 0.54647636
0.66305380 0.93073477 0.53492478
0.34438228 0.62441541 0.62040637
0.50944560 0.72565551 0.77449837
0.35712239 0.79228656 0.67665713
0.43800632 0.90213084 0.80280211
0.71394262 0.01815075 0.90486954
0.79243494 0.16624396 0.96431777
0.78379412 0.29888820 0.12235152
0.93867264 0.23160675 0.02191098
0.83098323 0.14600457 0.19081356
0.96323297 0.05332058 0.28507256
0.86804186 0.17336673 0.40593576
0.95743527 0.25178106 0.25093291
0.75832221 0.07866725 0.52390132
0.88553494 0.19076000 0.62356043
0.74367392 0.26988740 0.53421965
0.96219405 0.53516885 0.62752815
0.60316631 0.91792448 0.73153334
0.91577556 0.02536627 0.98359641
0.66136887 0.28547081 0.94365276
0.86085710 0.35977116 0.89323197
0.72365647 0.44026355 0.02228885
0.01564611 0.42557548 0.17710201
0.90407346 0.53652574 0.08326334
0.92920469 0.50692140 0.86735044
0.69281211 0.39201315 0.29990212
0.84630591 0.44665417 0.26988368
0.73998729 0.58568605 0.33471788
0.96063362 0.59407048 0.27635847
0.73561940 0.43670266 0.49094916
0.88542615 0.39240292 0.63742546
0.77299382 0.57671586 0.62349421
0.87725943 0.52067096 0.44855917
0.71407767 0.41640056 0.81011641
0.04462043 0.35691612 0.97161562
0.77620153 0.57414423 0.92089728
0.05335316 0.60822043 0.79081198
0.73740377 0.72684261 0.03895661
0.91877290 0.72824465 0.12844004
0.76664136 0.01956050 0.09250442
0.91204490 0.83101276 0.95093953
0.68324935 0.76747114 0.26779126
0.02483962 0.73376440 0.31745130
0.74741797 0.95371115 0.32047367
0.81713312 0.86689166 0.14437421
0.86022319 0.81884570 0.33148862
0.89118010 0.69776632 0.48015230
0.62917344 0.75163415 0.63275215
0.83581866 0.90064182 0.51084957
0.75521455 0.80866302 0.76623418
0.90358676 0.73069067 0.79287222
0.76850148 0.87623658 0.96497476
0.88346498 0.92434866 0.76654291
KC3P opt. all (VASP)
1
14.205213 0.031699 0.091169
0.031833 14.350116 0.036229
0.076570 0.031520 12.258843
C Si O
13 65 138
Direct configuration= 17
0.00478307 0.00514820 -0.00537580
0.06614457 0.02652203 0.89838354
0.14989043 0.68248922 0.10992071
0.22654333 0.64061807 0.04151578
0.17845613 0.55172552 0.39387200
0.13509718 0.87290001 0.36084828
0.11938451 0.78995813 0.14242917
0.04710263 0.69235509 0.78151466
0.47856979 0.13251710 0.91641209
0.37303544 0.36869122 0.22142295
0.30641022 0.68387046 0.96162111
0.34392806 0.67807557 0.85463172
0.60201449 0.39350377 0.31422166
0.15259420 0.19522580 0.09272996
0.06914068 0.03342680 0.23585347
0.20047919 0.17268888 0.35399532
0.98228599 0.17910393 0.68981114
0.18866965 0.18240469 0.64615396
0.98319470 0.95581901 0.71662822
0.14851002 0.11912051 0.87915216
0.09171361 0.43311737 0.04637797
0.20219274 0.56015587 0.15682060
0.04228584 0.32498523 0.24944483
-0.00520916 0.42647548 0.65642583
0.26202345 0.40877744 0.78568638
0.95354127 0.30249233 0.91706849
0.11792100 0.50994024 0.84377819
0.89097840 0.57897085 0.95230786
0.23132307 0.87619264 0.09814520
0.01979965 0.72264977 0.18332641
0.99204771 0.64930931 0.40757967
0.07470227 0.78930306 0.57772602
0.15476623 0.85722563 0.85606478
0.29935822 0.07860996 0.02016868
0.56008822 0.20194678 0.13158601
0.48584084 0.89977014 0.32841055
0.52365783 0.11862716 0.34787499
0.35305547 0.11489928 0.52863641
0.54799545 0.18291148 0.69807785
0.25997422 0.84812776 0.65814935
0.45458397 0.42531699 0.14919555
0.50412865 0.63008425 0.18518390
0.37070630 0.25919653 0.29378739
0.53466218 0.54015755 0.43730554
0.13939030 0.34612674 0.48472200
0.50119750 0.44520418 0.66413467
0.36468092 0.30048723 0.55010424
0.44508397 0.43078629 0.89452652
0.61585958 0.72683026 0.00531312
0.42323385 0.79387250 0.12725656
0.30450798 0.83063406 0.44540378
0.34479273 0.61860853 0.48835773
0.62978953 0.82371705 0.51850664
0.31698964 0.58390398 0.74290869
0.41118353 0.78508424 0.79352922
0.69010081 0.94492127 0.01643016
0.83783229 0.20823528 0.07787897
0.67317879 0.03291756 0.20997589
0.90596273 0.15399301 0.28671084
0.75331815 0.97581511 0.46945604
0.81272331 0.18130787 0.52340940
0.51839440 0.98483626 0.77653087
0.80601053 0.05543821 0.97359762
0.69309069 0.33790711 0.05549586
0.92291307 0.50700127 0.20549727
0.78213338 0.48276043 0.37860832
0.64479372 0.32916937 0.54348929
0.85780514 0.50593013 0.58384426
0.63969072 0.33337381 0.82441049
0.78741235 0.45738818 0.90118099
0.53394992 0.61111521 0.82614374
0.83926601 0.78871507 0.04635981
0.66888179 0.67268366 0.34748437
0.77111072 0.84562384 0.25930052
0.66963056 0.62474416 0.61775155
0.83940437 0.79452048 0.45854919
0.64268065 0.81841503 0.78076466
0.85538927 0.82568978 0.83660828
0.08856286 0.10972186 0.14171482
0.12168554 0.28719208 0.15609354
0.26317157 0.17072269 0.08869979
0.13590507 0.08513939 0.32540338
0.28108833 0.13071555 0.42837534
0.12341612 0.25907677 0.39915387
0.26051157 0.23533794 0.27476288
0.07979608 0.18240759 0.60959651
0.25841435 0.09466896 0.61720961
0.98127095 0.24914268 0.79430455
0.37682797 0.29808920 0.42217774
0.97855741 0.06837409 0.71356543
0.24013305 0.06091054 0.90565641
0.12877830 0.20252504 0.96628695
0.17905404 0.19145513 0.77822695
0.08452323 0.52742764 0.97390217
0.18532861 0.45293182 0.12225813
0.04500509 0.35689860 0.56171365
0.19500843 0.42514094 0.42439151
0.08831889 0.56094178 0.41147646
0.20783202 0.54728584 0.29026539
0.08054510 0.43369360 0.74540478
0.22949045 0.28819354 0.58037895
0.20122258 0.41760242 0.89249933
0.23616359 0.58457703 0.46129846
0.36410780 0.37190516 0.82849392
0.21302718 0.57331713 0.81347753
0.94454265 0.67835925 0.96097045
0.27171241 0.46953885 0.67781589
0.18661093 0.89013029 0.97167085
0.31513980 0.84116576 0.17210254
0.03033107 0.97154934 0.08423292
0.27405847 0.99228204 0.10282418
0.21544308 0.81777640 0.35585401
0.11585487 0.92219808 0.27524767
0.48617479 0.85926792 0.20884391
0.05006508 0.69563137 0.51234687
0.18457590 0.77815784 0.61035481
0.02693109 0.89502237 0.61936621
0.08020305 0.86296272 0.44224436
0.03321270 0.73731369 0.68958421
0.11509571 0.75497443 0.84918248
0.06463351 0.94866776 0.82562705
0.22788776 0.90193723 0.76867211
0.52240334 0.17472696 0.00376123
0.64354515 0.12702241 0.13553453
0.54515350 0.42794419 0.24746707
0.59449445 0.31014701 0.12611415
0.49796140 0.00783492 0.30581836
0.64041640 0.07366946 0.33314110
0.43234333 0.16664135 0.25793199
0.57785848 0.23115345 0.31863163
0.45294166 0.09442302 0.46949008
0.53158900 0.06617193 0.68000481
0.38921716 0.20071590 0.60919908
0.57049201 0.23700961 0.57401373
0.47311642 0.18623032 0.81726320
0.52391897 0.04576905 0.88985110
0.39149091 0.11794287 0.95746766
0.64061246 0.23162726 0.75340550
0.42765770 0.40016149 0.01959071
0.45002989 0.53754468 0.15996449
0.41552901 0.69749147 0.19986147
0.61410869 0.65213963 0.90254058
0.56980746 0.41231382 0.41824354
0.42433700 0.57314230 0.40917666
0.56390565 0.62460418 0.31345818
0.41903430 0.36792814 0.62774677
0.61002313 0.39555256 0.64529430
0.50240220 0.51060452 0.56034254
0.62035678 0.61645465 0.48733834
0.52912887 0.38026150 0.81579934
0.48259828 0.53792855 0.91941444
0.43839133 0.52235232 0.74512112
0.60640454 0.58267369 0.71587561
0.59141323 0.64987291 0.11100217
0.50798891 0.78363998 0.03486243
0.61521474 0.82667225 0.91026124
0.34247042 0.75849502 0.00898561
0.55393884 0.83372324 0.42088961
0.37906633 0.89096149 0.38716592
0.62665662 0.94464817 0.13873125
0.34976510 0.73077325 0.46216779
0.71915947 0.76030898 0.46163774
0.27921361 0.90917356 0.54617013
0.66280423 0.93076848 0.53468674
0.34448928 0.62435853 0.62004066
0.50942906 0.72567977 0.77431254
0.35748761 0.79248112 0.67625051
0.43783948 0.90211289 0.80279243
0.71383124 0.01830585 0.90527981
0.79246342 0.16623592 0.96415004
0.78371650 0.29898368 0.12243233
0.93908246 0.23131594 0.02195859
0.83178896 0.14596925 0.19048227
0.96314260 0.05303382 0.28491569
0.86812358 0.17330737 0.40546251
0.95776084 0.25173919 0.25083896
0.75841983 0.07860533 0.52388475
0.88552417 0.19089455 0.62370001
0.74314934 0.26944427 0.53404260
0.96184088 0.53588786 0.62699472
0.60296163 0.91817272 0.73155565
0.91559361 0.02575646 0.98316193
0.66201451 0.28530002 0.94359386
0.86048877 0.35905310 0.89410430
0.72318787 0.44009750 0.02210574
0.01592958 0.42590021 0.17638889
0.90334874 0.53644331 0.08313130
0.92915969 0.50613124 0.86663532
0.69253465 0.39179792 0.30011946
0.84678009 0.44579420 0.26986952
0.74027270 0.58566157 0.33471808
0.96059890 0.59390178 0.27625252
0.73536007 0.43652038 0.49102626
0.88637509 0.39296942 0.63732577
0.77296621 0.57683462 0.62362510
0.87703755 0.51978386 0.44769692
0.71400398 0.41678294 0.81020167
0.04449996 0.35722005 0.97114764
0.77663910 0.57423374 0.92137301
0.05313724 0.60838199 0.79022993
0.73717167 0.72693741 0.03912943
0.91866245 0.72863309 0.12966329
0.76609711 0.01977884 0.09265401
0.91194526 0.83036309 0.95047864
0.68334446 0.76737830 0.26783658
0.02456446 0.73398987 0.31718181
0.74744420 0.95340013 0.32064505
0.81701538 0.86736271 0.14392728
0.86057077 0.81864491 0.33090086
0.89153963 0.69738881 0.47997251
0.62918786 0.75110154 0.63283393
0.83548982 0.90022812 0.51068823
0.75536766 0.80803540 0.76626579
0.90317711 0.72983767 0.79300507
0.76879881 0.87626859 0.96528452
0.88338666 0.92415568 0.76751865
KC3P opt. all (VASP)
1
14.240833 0.041709 0.131594
0.042148 14.317060 0.044700
0.111835 0.038731 12.230763
C Si O
13 65 138
Direct configuration= 18
0.00187349 0.00456307 -0.00513253
0.06560944 0.02514548 0.90141558
0.15909783 0.69279397 0.10305393
0.22446684 0.64362793 0.04388751
0.17419431 0.55116757 0.39214857
0.13230941 0.87553204 0.36854384
0.12739739 0.77942298 0.12996792
0.05382539 0.69898485 0.77866647
0.48044106 0.13109858 0.91706966
0.37178648 0.36789997 0.22424155
0.30493655 0.68614838 0.96520195
0.34335154 0.67567523 0.85617899
0.60340053 0.39884523 0.31592454
0.15177252 0.19368932 0.09226043
0.06713036 0.03401369 0.23928161
0.19887816 0.17050865 0.35534938
0.98265617 0.18117951 0.68740239
0.19114796 0.18089639 0.64470378
0.98125936 0.95688065 0.71843758
0.14917604 0.12092869 0.87675112
0.08910162 0.43376534 0.04545549
0.20214960 0.56086910 0.15689741
0.04429797 0.32722257 0.24722510
-0.00424529 0.43196123 0.65519889
0.26779989 0.41125056 0.79092059
0.95489549 0.30005971 0.91839900
0.11224444 0.51135806 0.84224407
0.89391733 0.57943667 0.94995933
0.23105392 0.87412932 0.09895163
0.02110291 0.72768395 0.18559385
0.99602006 0.65105059 0.40544510
0.07582127 0.78982347 0.57502339
0.15237672 0.86047946 0.85404930
0.30000216 0.07848384 0.01987688
0.56152445 0.20316424 0.13147084
0.48243378 0.90119967 0.32967193
0.52489839 0.12188337 0.34598008
0.35485030 0.11380138 0.53029804
0.54718894 0.18259431 0.70107891
0.26136990 0.85022275 0.65426108
0.45676170 0.42483377 0.14772604
0.50500873 0.63002966 0.18847023
0.37091520 0.25903368 0.29351062
0.53262900 0.54359796 0.43814059
0.13948314 0.34444729 0.48859234
0.50257215 0.44563108 0.66660791
0.36412671 0.30041096 0.55260136
0.44961863 0.43267936 0.89512764
0.61782863 0.72635654 0.00695384
0.42312373 0.79247447 0.12730611
0.30226422 0.83241351 0.44301876
0.34252181 0.62142400 0.48724584
0.62943494 0.82344946 0.51761631
0.31727272 0.58416605 0.74282612
0.41080565 0.78345144 0.79392810
0.69042709 0.94109588 0.01719434
0.83849082 0.21097678 0.07768612
0.67160778 0.03175127 0.20954530
0.90912306 0.15384133 0.28669208
0.75199715 0.97578529 0.46718145
0.81342037 0.18113205 0.52288432
0.51700428 0.98362865 0.77961578
0.80284583 0.05654588 0.97760424
0.69188327 0.33775428 0.05662405
0.92245422 0.50660117 0.20475968
0.78573320 0.48198203 0.38085651
0.64380487 0.32855946 0.54157175
0.85475816 0.50619808 0.58168685
0.64096348 0.33213260 0.82261368
0.78896430 0.45611996 0.90225176
0.53526165 0.61151075 0.82581619
0.83899092 0.78805531 0.04619355
0.67115587 0.67242213 0.34857591
0.77212229 0.84598187 0.25805233
0.66950221 0.62582295 0.61747957
0.84038267 0.79202120 0.45550413
0.64236211 0.81929539 0.78164335
0.85437974 0.82299274 0.83504837
0.08986171 0.10971913 0.14285973
0.12267288 0.28797100 0.15688086
0.26247970 0.17136301 0.08709524
0.13575362 0.08455542 0.32769956
0.28330128 0.13189788 0.43024881
0.12422049 0.25580758 0.40337119
0.26066776 0.23437474 0.27195767
0.07959430 0.18178662 0.60964275
0.26020916 0.09064090 0.61863740
0.98175205 0.24414420 0.79849534
0.37690572 0.29536754 0.42191481
0.98120076 0.06854094 0.71185417
0.24085726 0.06106802 0.90646745
0.12761398 0.20140764 0.96468662
0.17940582 0.19265729 0.77635219
0.08422686 0.53045988 0.97335792
0.18349261 0.45147378 0.11892569
0.04483121 0.36157269 0.56092987
0.19461002 0.42163323 0.42540420
0.08690779 0.55817990 0.40806942
0.21032841 0.54996264 0.28726774
0.07506411 0.43814467 0.74876343
0.22806196 0.28635664 0.57963636
0.19609815 0.41589704 0.89494316
0.23427839 0.58665756 0.46581771
0.36367852 0.37236269 0.83390542
0.21088340 0.57190748 0.80981092
0.94000182 0.67826530 0.96528194
0.27112564 0.46727462 0.67730878
0.18923665 0.88834330 0.97234134
0.31734986 0.84141523 0.17602969
0.02979131 0.97197920 0.08686796
0.27143201 0.99213855 0.10299192
0.21398328 0.82227151 0.35828542
0.11485780 0.92580234 0.27328841
0.48860196 0.85587553 0.20930149
0.05318877 0.69619061 0.50654251
0.18719287 0.77567232 0.60864309
0.02690003 0.89390825 0.62201735
0.08211774 0.86973391 0.44164746
0.03236855 0.73613544 0.69230640
0.10920163 0.75207256 0.84781311
0.06547952 0.94664240 0.82574485
0.22687111 0.89957928 0.76808001
0.52102868 0.17820341 0.00370177
0.64281487 0.12659024 0.13578680
0.54306375 0.43060541 0.24768671
0.59225751 0.31231508 0.12266995
0.50078706 0.00860198 0.30236303
0.64146067 0.07392500 0.33397554
0.43166789 0.16623212 0.25519152
0.57203401 0.22681572 0.31867488
0.45630986 0.09635736 0.46941554
0.53029398 0.06703051 0.68165202
0.38716342 0.20088937 0.61080877
0.56703723 0.23688025 0.57586197
0.47523307 0.18639741 0.81932170
0.52521739 0.04599973 0.89311191
0.39145716 0.11607865 0.95844499
0.64418470 0.23126630 0.75338513
0.43148865 0.39741417 0.02162671
0.44912782 0.53548438 0.15578699
0.41630478 0.69617593 0.20162487
0.61584530 0.65223088 0.90185529
0.56885062 0.41553738 0.41937004
0.42203811 0.57043242 0.40925652
0.56464928 0.62110977 0.31474663
0.41890534 0.36870704 0.62747632
0.60941931 0.39483140 0.64300144
0.50242815 0.51344883 0.55980762
0.62179515 0.61909569 0.48864887
0.53113111 0.38325761 0.81193036
0.48384719 0.53947930 0.92152888
0.43632810 0.52081693 0.74591596
0.60481506 0.58176367 0.71658536
0.59357758 0.65189830 0.11283677
0.50819077 0.78048577 0.03478639
0.61435254 0.82825350 0.90955570
0.34197147 0.76222524 0.01099621
0.55079031 0.83187371 0.42054852
0.38250450 0.89624698 0.38243597
0.62408754 0.94300202 0.13780105
0.34878873 0.73136490 0.46066940
0.72101332 0.75996693 0.46052198
0.27737133 0.91133969 0.54427498
0.66151822 0.93028134 0.53276207
0.34425699 0.62293009 0.61870398
0.50945283 0.72514556 0.77364742
0.35905752 0.79407359 0.67487742
0.43633795 0.90138047 0.80327724
0.71233813 0.01952831 0.90830410
0.79350275 0.16590976 0.96517679
0.78231741 0.29924342 0.12155635
0.94234088 0.22957462 0.02283699
0.83589337 0.14516554 0.18783298
0.96272548 0.05184005 0.28414820
0.86764845 0.17364462 0.40566403
0.96009377 0.25148758 0.25086897
0.75993629 0.07780536 0.52325318
0.88513552 0.19199695 0.62279391
0.73987929 0.26668815 0.53253125
0.96192029 0.54017217 0.62442019
0.60306361 0.91736066 0.73185477
0.91522252 0.02782990 0.97952813
0.66491240 0.28569915 0.94220680
0.85680400 0.35551750 0.89966642
0.72118262 0.44047729 0.02028815
0.01694530 0.42769926 0.17225868
0.89937261 0.53601154 0.08123845
0.92780215 0.50050684 0.86175952
0.68748638 0.39023657 0.30047711
0.84888696 0.44125526 0.27069807
0.74163244 0.58619730 0.33417897
0.96050565 0.59268690 0.27590490
0.73359096 0.43522971 0.49227507
0.88806278 0.39684858 0.63711097
0.77117790 0.57957283 0.62483142
0.87646522 0.51550803 0.44624387
0.71398683 0.41988311 0.80932541
0.04269720 0.35837298 0.96765649
0.78096706 0.57270417 0.92295177
0.05171767 0.60808129 0.78866275
0.73578667 0.72728880 0.04056459
0.91697360 0.73125273 0.13623094
0.76211923 0.02009128 0.09591788
0.91402519 0.82892996 0.95023419
0.68489872 0.76612692 0.26836770
0.02371551 0.73469686 0.31478948
0.74758313 0.95103939 0.32151890
0.81625615 0.86892341 0.14376473
0.86228615 0.81627737 0.32964577
0.89242766 0.69568572 0.47805882
0.63046684 0.74867988 0.63172397
0.83445178 0.89797381 0.51005364
0.75449763 0.80439670 0.76601290
0.90174188 0.72311849 0.79491040
0.77079379 0.87563463 0.96686425
0.88400697 0.92275985 0.77238378
KC3P opt. all (VASP)
1
14.234862 0.040030 0.124817
0.040418 14.322602 0.043280
0.105923 0.037522 12.235471
C Si O
13 65 138
Direct configuration= 19
0.00236010 0.00466108 -0.00517508
0.06570003 0.02537699 0.90090563
0.15755642 0.69106286 0.10421407
0.22481546 0.64312212 0.04348818
0.17490624 0.55126069 0.39243577
0.13277916 0.87509009 0.36724946
0.12605087 0.78119314 0.13206508
0.05270073 0.69787134 0.77914954
0.48012822 0.13133722 0.91696002
0.37199643 0.36803302 0.22376714
0.30518477 0.68576574 0.96459968
0.34344831 0.67607864 0.85591839
0.60317010 0.39794797 0.31563977
0.15190955 0.19394737 0.09233870
0.06746806 0.03391513 0.23870451
0.19914621 0.17087494 0.35512071
0.98259351 0.18083058 0.68780759
0.19073271 0.18115000 0.64494866
0.98158390 0.95670218 0.71813260
0.14906387 0.12062472 0.87715516
0.08953813 0.43365608 0.04560915
0.20215693 0.56074925 0.15688457
0.04396082 0.32684665 0.24759946
-0.00440633 0.43103943 0.65540623
0.26683636 0.41083609 0.79004450
0.95466928 0.30046874 0.91817589
0.11319329 0.51111903 0.84249891
0.89342491 0.57935853 0.95035565
0.23109902 0.87447607 0.09881573
0.02088652 0.72683836 0.18521413
0.99535507 0.65075827 0.40580618
0.07563307 0.78973592 0.57547821
0.15277588 0.85993225 0.85438705
0.29989433 0.07850508 0.01992625
0.56128436 0.20295981 0.13149113
0.48300426 0.90095917 0.32945826
0.52469053 0.12133619 0.34629956
0.35455071 0.11398621 0.53001968
0.54732503 0.18264777 0.70057414
0.26113512 0.84987055 0.65491547
0.45639683 0.42491510 0.14797412
0.50486291 0.63003921 0.18791848
0.37088013 0.25906105 0.29355722
0.53296979 0.54301968 0.43799955
0.13946903 0.34472984 0.48794183
0.50234335 0.44555971 0.66619311
0.36422043 0.30042392 0.55218143
0.44886076 0.43236182 0.89502934
0.61749997 0.72643651 0.00667916
0.42314200 0.79270938 0.12729756
0.30263867 0.83211403 0.44341851
0.34290147 0.62095054 0.48743176
0.62949384 0.82349431 0.51776570
0.31722538 0.58412204 0.74284018
0.41086882 0.78372580 0.79386068
0.69037238 0.94173879 0.01706566
0.83838094 0.21051617 0.07771920
0.67187019 0.03194703 0.20961666
0.90859452 0.15386718 0.28669695
0.75221711 0.97578996 0.46756294
0.81330356 0.18116163 0.52297292
0.51723789 0.98383167 0.77909649
0.80337689 0.05635973 0.97692936
0.69208564 0.33777992 0.05643379
0.92253060 0.50666828 0.20488333
0.78513203 0.48211343 0.38048061
0.64396937 0.32866167 0.54189335
0.85526686 0.50615252 0.58204774
0.64074973 0.33234117 0.82291617
0.78870505 0.45633334 0.90207254
0.53504219 0.61144441 0.82587200
0.83903677 0.78816612 0.04622126
0.67077599 0.67246643 0.34839370
0.77195264 0.84592172 0.25826267
0.66952369 0.62564163 0.61752533
0.84021749 0.79244103 0.45601607
0.64241586 0.81914749 0.78149562
0.85454759 0.82344570 0.83530963
0.08964498 0.10971984 0.14266806
0.12250818 0.28784029 0.15674920
0.26259481 0.17125519 0.08736457
0.13577983 0.08465373 0.32731356
0.28293212 0.13169961 0.42993535
0.12408733 0.25635738 0.40266258
0.26064035 0.23453637 0.27242903
0.07962799 0.18189094 0.60963480
0.25990911 0.09131809 0.61839799
0.98167274 0.24498454 0.79779081
0.37689227 0.29582486 0.42195872
0.98075801 0.06851307 0.71214320
0.24073650 0.06104171 0.90633158
0.12780789 0.20159514 0.96495477
0.17934636 0.19245516 0.77666756
0.08427656 0.52995027 0.97344957
0.18379809 0.45171829 0.11948449
0.04486053 0.36078718 0.56106203
0.19467665 0.42222269 0.42523341
0.08714201 0.55864355 0.40864084
0.20991000 0.54951287 0.28777315
0.07598267 0.43739638 0.74819655
0.22830032 0.28666508 0.57976014
0.19695595 0.41618323 0.89452948
0.23459581 0.58630811 0.46505751
0.36375263 0.37228622 0.83299589
0.21124021 0.57214380 0.81042571
0.94076299 0.67828093 0.96455494
0.27122328 0.46765499 0.67739341
0.18879760 0.88864394 0.97222991
0.31698193 0.84137390 0.17537102
0.02988273 0.97190713 0.08642492
0.27187130 0.99216237 0.10296228
0.21422897 0.82151620 0.35787657
0.11502416 0.92519641 0.27361751
0.48819583 0.85644589 0.20922554
0.05266402 0.69609651 0.50751965
0.18675420 0.77609014 0.60893188
0.02690620 0.89409568 0.62157171
0.08179811 0.86859627 0.44174960
0.03251072 0.73633356 0.69184837
0.11018640 0.75255939 0.84803965
0.06533784 0.94698284 0.82572528
0.22704059 0.89997534 0.76817868
0.52125897 0.17761907 0.00371141
0.64293705 0.12666280 0.13574396
0.54341364 0.43015800 0.24764897
0.59263043 0.31195021 0.12324774
0.50031316 0.00847312 0.30294531
0.64128641 0.07388225 0.33383593
0.43177965 0.16630058 0.25565161
0.57300756 0.22754396 0.31866391
0.45574679 0.09603270 0.46943014
0.53051134 0.06688623 0.68137461
0.38750757 0.20086012 0.61053717
0.56761575 0.23690175 0.57554949
0.47487997 0.18636975 0.81897698
0.52500164 0.04596139 0.89256470
0.39146298 0.11639199 0.95828053
0.64358724 0.23132737 0.75339047
0.43084850 0.39787644 0.02128637
0.44927668 0.53583013 0.15648824
0.41617562 0.69639723 0.20132882
0.61555460 0.65221569 0.90197141
0.56901150 0.41499569 0.41918060
0.42242227 0.57088753 0.40924152
0.56452503 0.62169715 0.31453012
0.41892689 0.36857612 0.62752179
0.60951925 0.39495232 0.64338631
0.50242393 0.51297084 0.55989785
0.62155547 0.61865217 0.48842974
0.53079502 0.38275406 0.81258195
0.48363940 0.53921904 0.92117444
0.43667329 0.52107476 0.74578108
0.60508106 0.58191647 0.71646512
0.59321664 0.65155836 0.11252991
0.50815660 0.78101581 0.03479891
0.61449663 0.82798763 0.90967397
0.34205621 0.76159854 0.01065851
0.55131649 0.83218411 0.42060389
0.38192819 0.89535881 0.38323329
0.62451659 0.94327827 0.13795576
0.34895146 0.73126524 0.46092072
0.72070278 0.76002453 0.46071045
0.27767890 0.91097533 0.54459268
0.66173242 0.93036289 0.53308473
0.34429510 0.62316998 0.61892830
0.50944852 0.72523528 0.77375914
0.35879460 0.79380606 0.67510920
0.43658917 0.90150341 0.80319486
0.71258925 0.01932297 0.90779523
0.79332932 0.16596477 0.96500479
0.78255105 0.29919954 0.12170281
0.94179611 0.22986768 0.02269097
0.83520576 0.14530084 0.18828033
0.96279477 0.05204054 0.28427680
0.86772803 0.17358791 0.40562995
0.95970360 0.25153013 0.25086518
0.75968232 0.07793991 0.52336004
0.88520028 0.19181159 0.62294608
0.74042519 0.26715078 0.53278310
0.96190645 0.53945203 0.62485335
0.60304659 0.91749715 0.73180447
0.91528332 0.02748114 0.98013879
0.66442724 0.28563229 0.94244152
0.85742211 0.35611166 0.89872933
0.72151725 0.44041309 0.02059252
0.01677392 0.42739672 0.17295348
0.90003671 0.53608348 0.08155429
0.92802646 0.50145138 0.86257745
0.68833058 0.39049839 0.30041406
0.84853442 0.44201828 0.27055947
0.74140489 0.58610739 0.33427037
0.96052095 0.59289101 0.27596312
0.73388718 0.43544649 0.49206410
0.88778092 0.39619691 0.63714844
0.77147780 0.57911261 0.62462805
0.87655981 0.51622634 0.44648723
0.71398971 0.41936209 0.80947301
0.04299737 0.35817874 0.96824228
0.78024375 0.57296182 0.92268867
0.05195438 0.60813152 0.78892528
0.73601893 0.72722972 0.04032270
0.91725910 0.73081290 0.13512669
0.76278587 0.02003860 0.09536727
0.91367708 0.82917099 0.95027624
0.68463887 0.76633742 0.26827916
0.02385657 0.73457776 0.31519110
0.74755997 0.95143617 0.32137186
0.81638324 0.86866106 0.14379181
0.86199847 0.81667529 0.32985735
0.89227815 0.69597185 0.47838068
0.63025219 0.74908686 0.63191091
0.83462484 0.89835245 0.51015945
0.75464258 0.80500802 0.76605450
0.90198188 0.72424756 0.79458866
0.77046074 0.87574152 0.96659982
0.88390510 0.92299488 0.77156643
KC3P opt. all (VASP)
1
14.299604 0.046092 0.157542
0.046793 14.305265 0.049717
0.134715 0.043004 12.214755
C Si O
13 65 138
Direct configuration= 20
0.00202323 0.00372433 -0.00149535
0.06450180 0.02395097 0.90191955
0.16259627 0.69784096 0.10068227
0.22815582 0.64469365 0.04488351
0.17437912 0.55035235 0.39217541
0.13880781 0.87669670 0.35904812
0.13326993 0.77466842 0.12325660
0.05909619 0.69900414 0.77866836
0.48083036 0.13095743 0.91797302
0.37061762 0.36699663 0.22665368
0.30490137 0.68798849 0.96440803
0.34145012 0.67563827 0.85796064
0.60384099 0.40314309 0.31695047
0.15145108 0.19264999 0.09226868
0.06816165 0.03361576 0.24054637
0.19863331 0.17149574 0.35717552
0.98212999 0.18125705 0.68618455
0.19196937 0.18029584 0.64431921
0.98020654 0.95726120 0.72015048
0.14990323 0.12243677 0.87652205
0.08818440 0.43424336 0.04495210
0.20186070 0.56113820 0.15430839
0.04628159 0.32762152 0.24616236
-0.00342001 0.43660696 0.65365892
0.26915690 0.41297181 0.79507710
0.95510075 0.29961709 0.91733082
0.11027888 0.51384792 0.84153313
0.89472200 0.57894954 0.94910323
0.23091114 0.87453288 0.09901964
0.01961648 0.73049722 0.18553118
0.99735422 0.65168884 0.40310614
0.07529953 0.78895817 0.57579396
0.14893367 0.86161088 0.85623872
0.29869788 0.07785555 0.01982287
0.56015665 0.20317935 0.13138940
0.48215190 0.90111059 0.32839036
0.52475793 0.12186601 0.34537433
0.35564840 0.11332755 0.53002245
0.54758232 0.18183325 0.70260070
0.26394459 0.85059324 0.65294018
0.45851658 0.42472764 0.14612234
0.50586764 0.62791617 0.18987264
0.37032125 0.25968677 0.29234274
0.53057253 0.54504510 0.43989090
0.13977637 0.34274787 0.49117862
0.50235373 0.44474007 0.66632044
0.36317564 0.29995521 0.55386693
0.45102104 0.43313463 0.89541120
0.61874760 0.72598563 0.00752121
0.42179530 0.79261487 0.12842104
0.30383222 0.83589216 0.44058935
0.34077275 0.62268939 0.48747585
0.62871495 0.82320320 0.51623404
0.31645374 0.58363987 0.74195515
0.41076920 0.78279242 0.79440894
0.68954662 0.93996297 0.01690134
0.83963067 0.21266735 0.07664424
0.67070269 0.03288240 0.21006327
0.91040626 0.15389454 0.28640878
0.75062607 0.97560359 0.46616494
0.81311561 0.18024144 0.52246512
0.51696579 0.98299867 0.78046806
0.79985469 0.05620694 0.97742476
0.69089681 0.33835000 0.05526030
0.92195891 0.50658310 0.20244952
0.78585198 0.48020224 0.37915989
0.64408760 0.32838398 0.54141728
0.85531603 0.50434425 0.58066576
0.64305529 0.32998018 0.82180913
0.78965399 0.45512876 0.90312500
0.53610584 0.61255299 0.82534039
0.83781903 0.78773004 0.04585204
0.67211875 0.67267714 0.34913050
0.77222211 0.84562097 0.25928220
0.66650593 0.62697117 0.61881276
0.84000512 0.79102549 0.45354319
0.64293021 0.81952694 0.78219911
0.85323382 0.82119729 0.83389148
0.09078652 0.11047855 0.14297494
0.12204954 0.28954293 0.15777496
0.26316006 0.17101859 0.08594968
0.13590380 0.08432863 0.33010247
0.28407342 0.13211590 0.43138811
0.12441060 0.25267898 0.40538151
0.25981892 0.23290616 0.27088520
0.07978561 0.18166039 0.60952730
0.26095256 0.08878638 0.61939412
0.98213298 0.24218089 0.80117600
0.37747859 0.29473404 0.42345663
0.98236232 0.06723895 0.71122111
0.24228013 0.06087912 0.90700435
0.12570568 0.20121646 0.96395988
0.17989073 0.19260276 0.77414091
0.08338818 0.53147570 0.97337798
0.18271480 0.45159526 0.11733205
0.04611930 0.36427778 0.56045020
0.19497412 0.42197503 0.42520290
0.08466771 0.55710043 0.40619812
0.21199286 0.55206796 0.28716218
0.07255516 0.43919993 0.75019752
0.22843125 0.28523531 0.57939007
0.19320876 0.41512150 0.89334599
0.23196169 0.58708792 0.46620308
0.36401884 0.37266404 0.83806049
0.21151625 0.57151228 0.80776104
0.93833899 0.67767809 0.96567987
0.27115828 0.46546432 0.67787611
0.19055489 0.88595111 0.97198486
0.31910869 0.84093555 0.17631537
0.02816890 0.97203896 0.08528424
0.26994327 0.99102823 0.10213701
0.21011185 0.82646336 0.36002066
0.11434195 0.92634594 0.27409313
0.48969303 0.85402042 0.21147035
0.05645417 0.69849979 0.50441373
0.18695792 0.77454423 0.60737674
0.02753131 0.89322416 0.62270790
0.07656224 0.87264325 0.45110036
0.03194446 0.73697790 0.69046293
0.10625177 0.75093129 0.84743622
0.06576060 0.94495836 0.82602949
0.22766431 0.89808597 0.76498747
0.52205723 0.18119606 0.00536642
0.64207219 0.12624462 0.13680852
0.54174935 0.43159153 0.24684192
0.59144531 0.31321442 0.12084171
0.50180759 0.01000891 0.30078732
0.64338802 0.07374072 0.33376440
0.43172631 0.16453846 0.25291933
0.56875829 0.22468816 0.31851457
0.45817869 0.09725987 0.46860617
0.52932606 0.06824258 0.68263741
0.38582306 0.20110407 0.61168824
0.56494660 0.23683021 0.57639673
0.47616325 0.18714071 0.82092561
0.52582476 0.04546985 0.89543477
0.39186469 0.11425723 0.95783923
0.64496640 0.23201660 0.75386958
0.43454287 0.39546610 0.02226555
0.44904889 0.53612748 0.15340529
0.41595103 0.69577960 0.20311791
0.61718218 0.65316061 0.90322568
0.56791217 0.41731826 0.42108079
0.42032789 0.56940647 0.40884313
0.56502353 0.61859499 0.31571578
0.42007112 0.37029029 0.62723316
0.60874541 0.39519257 0.64170199
0.50277956 0.51497465 0.56063026
0.62269730 0.62028976 0.48878356
0.53302930 0.38477807 0.81090306
0.48564989 0.54099391 0.92231199
0.43553384 0.52068820 0.74665514
0.60403910 0.58091984 0.71661909
0.59527317 0.65227099 0.11379069
0.50842082 0.77854297 0.03447788
0.61493095 0.82909548 0.91088212
0.33997571 0.76417563 0.01232820
0.54938666 0.83086046 0.42137143
0.38134232 0.89788500 0.38233745
0.62419534 0.94192246 0.13495301
0.34793601 0.73247050 0.45912083
0.72246259 0.75936071 0.45988854
0.27687658 0.91179376 0.54187828
0.66102140 0.92977293 0.53139370
0.34360325 0.62171380 0.61921460
0.50949694 0.72445940 0.77367668
0.35899687 0.79559850 0.67467682
0.43529974 0.90076615 0.80418000
0.71087300 0.01975268 0.91073616
0.79475220 0.16677679 0.96751530
0.78068876 0.29956294 0.12096331
0.94386764 0.22818929 0.02467013
0.83803657 0.14451468 0.18645307
0.96151788 0.05169026 0.28491821
0.86735606 0.17427167 0.40662992
0.96212364 0.25174525 0.25133910
0.76152824 0.07689726 0.52262207
0.88510994 0.19292951 0.62142806
0.73829306 0.26492165 0.53122921
0.96201337 0.54258134 0.62209311
0.60331863 0.91619980 0.73199934
0.91417339 0.02885497 0.97711834
0.66547431 0.28681508 0.94093256
0.85520749 0.35273776 0.90339645
0.72017757 0.44119998 0.01973431
0.01641051 0.42863574 0.17012533
0.89793634 0.53534976 0.08102413
0.92570677 0.49830257 0.86061896
0.68646636 0.38890064 0.29922140
0.84915641 0.43953588 0.27198021
0.74306488 0.58542372 0.33375882
0.96078316 0.59213666 0.27667698
0.73290196 0.43464857 0.49268903
0.88540196 0.39901865 0.63722377
0.77041219 0.58172227 0.62522377
0.87785243 0.51460287 0.44933792
0.71374108 0.42128097 0.80781404
0.04124812 0.35894364 0.96590843
0.78386727 0.57064122 0.92261137
0.05081172 0.61205099 0.78864574
0.73557726 0.72760271 0.04168346
0.91634292 0.73310546 0.13963798
0.75999846 0.01925683 0.09956300
0.91632074 0.83022706 0.95117568
0.68674101 0.76521859 0.26856515
0.02475146 0.73551054 0.31513741
0.74760823 0.94953482 0.32191794
0.81618417 0.86881728 0.14442472
0.86262838 0.81451487 0.32920780
0.89311351 0.69433177 0.47634526
0.63200416 0.74844077 0.62996314
0.83438771 0.89694428 0.50963690
0.75269201 0.80280143 0.76560019
0.90049610 0.71957420 0.79746710
0.77224787 0.87442895 0.96655988
0.88512681 0.92225957 0.77353007
KC3P opt. all (VASP)
1
14.275784 0.043862 0.145502
0.044448 14.311644 0.047348
0.124122 0.040987 12.222377
C Si O
13 65 138
Direct configuration= 21
0.00214921 0.00406987 -0.00285204
0.06494120 0.02447623 0.90154443
0.16074882 0.69534437 0.10199011
0.22693366 0.64411544 0.04437277
0.17457185 0.55068684 0.39227068
0.13659386 0.87610461 0.36207690
0.13061819 0.77707176 0.12650871
0.05675357 0.69858772 0.77885208
0.48057388 0.13109758 0.91760028
0.37112462 0.36737861 0.22558830
0.30500539 0.68716963 0.96447882
0.34218344 0.67580048 0.85720594
0.60359709 0.40122965 0.31646906
0.15161874 0.19312783 0.09229379
0.06790894 0.03372640 0.23986815
0.19882280 0.17126727 0.35641783
0.98229862 0.18109966 0.68678237
0.19151581 0.18061058 0.64455222
0.98071262 0.95705536 0.71940555
0.14959563 0.12176930 0.87675654
0.08867983 0.43402673 0.04519307
0.20196734 0.56099452 0.15525764
0.04543063 0.32733622 0.24669440
-0.00378166 0.43455595 0.65430493
0.26831107 0.41218613 0.79322495
0.95494195 0.29993076 0.91764253
0.11134606 0.51284212 0.84188679
0.89424592 0.57910022 0.94956599
0.23098012 0.87451195 0.09894432
0.02008249 0.72914927 0.18541381
0.99662013 0.65134596 0.40410336
0.07542180 0.78924467 0.57567712
0.15034260 0.86099221 0.85555289
0.29913592 0.07809462 0.01985970
0.56056966 0.20309830 0.13142585
0.48246332 0.90105454 0.32878315
0.52473264 0.12167072 0.34571549
0.35524625 0.11357034 0.53002236
0.54748947 0.18213361 0.70185389
0.26291422 0.85032716 0.65367103
0.45773878 0.42479675 0.14680683
0.50550075 0.62869866 0.18915298
0.37052514 0.25945602 0.29278993
0.53145231 0.54429891 0.43919191
0.13966589 0.34347847 0.48998559
0.50234989 0.44504202 0.66627336
0.36355949 0.30012795 0.55324463
0.45023021 0.43285033 0.89527270
0.61829119 0.72615202 0.00721199
0.42228937 0.79264965 0.12800566
0.30339357 0.83450019 0.44163394
0.34155274 0.62204854 0.48745789
0.62899904 0.82331010 0.51679773
0.31673562 0.58381725 0.74228049
0.41080594 0.78313631 0.79420660
0.68984866 0.94061698 0.01696077
0.83917249 0.21187496 0.07704205
0.67113079 0.03253773 0.20989773
0.90974247 0.15388469 0.28651674
0.75120774 0.97567181 0.46667862
0.81318392 0.18058031 0.52265191
0.51706634 0.98330568 0.77996213
0.80114510 0.05626277 0.97723875
0.69133146 0.33813966 0.05569177
0.92216647 0.50661405 0.20334595
0.78558699 0.48090618 0.37964697
0.64404389 0.32848623 0.54159280
0.85529669 0.50501018 0.58117479
0.64220963 0.33085008 0.82221891
0.78930701 0.45557278 0.90273779
0.53571605 0.61214471 0.82553756
0.83826470 0.78789045 0.04598686
0.67162753 0.67259982 0.34886028
0.77212413 0.84573194 0.25890665
0.66761241 0.62648114 0.61833562
0.84008082 0.79154655 0.45445411
0.64274241 0.81938734 0.78194041
0.85371359 0.82202514 0.83441245
0.09036877 0.11019928 0.14286308
0.12221857 0.28891581 0.15739679
0.26295193 0.17110563 0.08647164
0.13586042 0.08444880 0.32907466
0.28365655 0.13196292 0.43085387
0.12429362 0.25403442 0.40437903
0.26011836 0.23350635 0.27145308
0.07972776 0.18174533 0.60956702
0.26057071 0.08971928 0.61902751
0.98196647 0.24321422 0.79992826
0.37726478 0.29513616 0.42290492
0.98177382 0.06770840 0.71156225
0.24171523 0.06093934 0.90675785
0.12647484 0.20135550 0.96432446
0.17968948 0.19254812 0.77507268
0.08371376 0.53091364 0.97340380
0.18310995 0.45164012 0.11812428
0.04565837 0.36299205 0.56067758
0.19486510 0.42206630 0.42521438
0.08557188 0.55766816 0.40709572
0.21122994 0.55112697 0.28738986
0.07381233 0.43853533 0.74945710
0.22838278 0.28576196 0.57952631
0.19458017 0.41551189 0.89377836
0.23292746 0.58680043 0.46577849
0.36392518 0.37252561 0.83619423
0.21141306 0.57174458 0.80874326
0.93922756 0.67789996 0.96526282
0.27118209 0.46627135 0.67769772
0.18991063 0.88694329 0.97207635
0.31833036 0.84109747 0.17596928
0.02879579 0.97198998 0.08570302
0.27064864 0.99144561 0.10243909
0.21162222 0.82464067 0.35922743
0.11459237 0.92592246 0.27391740
0.48914594 0.85491443 0.21064399
0.05506404 0.69761461 0.50556256
0.18688189 0.77511350 0.60794979
0.02730306 0.89354545 0.62228958
0.07848761 0.87115300 0.44764981
0.03215093 0.73674027 0.69097312
0.10769218 0.75153037 0.84765451
0.06560565 0.94570422 0.82591739
0.22743317 0.89878160 0.76616385
0.52176667 0.17987876 0.00475792
0.64238969 0.12639868 0.13641525
0.54235855 0.43106310 0.24713804
0.59187779 0.31274821 0.12172757
0.50125887 0.00944309 0.30158440
0.64261819 0.07379315 0.33379276
0.43174352 0.16518718 0.25392594
0.57031407 0.22573950 0.31856496
0.45728755 0.09680806 0.46891243
0.52976135 0.06774294 0.68217112
0.38644094 0.20101412 0.61126243
0.56592484 0.23685629 0.57608188
0.47569481 0.18685718 0.82020881
0.52552534 0.04565144 0.89437769
0.39171688 0.11504360 0.95800185
0.64446173 0.23176298 0.75369447
0.43319008 0.39635468 0.02190776
0.44913007 0.53601748 0.15454137
0.41603453 0.69600733 0.20245820
0.61658715 0.65281294 0.90276516
0.56831662 0.41646280 0.42037985
0.42109445 0.56995168 0.40898765
0.56484133 0.61973797 0.31527868
0.41965209 0.36965897 0.62734097
0.60902762 0.39510372 0.64232206
0.50265018 0.51423666 0.56036106
0.62227962 0.61968674 0.48865457
0.53221004 0.38403258 0.81152437
0.48491465 0.54034056 0.92189502
0.43595177 0.52083055 0.74633183
0.60442068 0.58128684 0.71656115
0.59452099 0.65200896 0.11332814
0.50832340 0.77945388 0.03459597
0.61477296 0.82868762 0.91043748
0.34073939 0.76322624 0.01171132
0.55009384 0.83134788 0.42108643
0.38155665 0.89695421 0.38266754
0.62431054 0.94242143 0.13605912
0.34830679 0.73202612 0.45978345
0.72181731 0.75960539 0.46019302
0.27716855 0.91149178 0.54287807
0.66128046 0.92998991 0.53201614
0.34385663 0.62225015 0.61910813
0.50947902 0.72474520 0.77370697
0.35892276 0.79493819 0.67483672
0.43577263 0.90103769 0.80381553
0.71150387 0.01959455 0.90965069
0.79423305 0.16647823 0.96659156
0.78137036 0.29942869 0.12123413
0.94311011 0.22880814 0.02394237
0.83699825 0.14480444 0.18712909
0.96198598 0.05181919 0.28468052
0.86749316 0.17401988 0.40626115
0.96123765 0.25166643 0.25116681
0.76085142 0.07728151 0.52289563
0.88514208 0.19251748 0.62198767
0.73907246 0.26574226 0.53179942
0.96197266 0.54142822 0.62311112
0.60321892 0.91667777 0.73192753
0.91457789 0.02834831 0.97823074
0.66508987 0.28637932 0.94148993
0.85602156 0.35398093 0.90167357
0.72066774 0.44090980 0.02004947
0.01654171 0.42817887 0.17116755
0.89870512 0.53561965 0.08121736
0.92655441 0.49946188 0.86133793
0.68714801 0.38948876 0.29965886
0.84892925 0.44045061 0.27145670
0.74245638 0.58567573 0.33394882
0.96068753 0.59241468 0.27641399
0.73326315 0.43494244 0.49245760
0.88627381 0.39797887 0.63719426
0.77080336 0.58076088 0.62500369
0.87738085 0.51520150 0.44828821
0.71383122 0.42057384 0.80842560
0.04188719 0.35866129 0.96676705
0.78253966 0.57149658 0.92264290
0.05123067 0.61060697 0.78874843
0.73574010 0.72746544 0.04118159
0.91668223 0.73226145 0.13797488
0.76102240 0.01954499 0.09801380
0.91535330 0.82983855 0.95084694
0.68597110 0.76563108 0.26846155
0.02442381 0.73516706 0.31515824
0.74759065 0.95023531 0.32171636
0.81625758 0.86875979 0.14419130
0.86239683 0.81531071 0.32944738
0.89280576 0.69493576 0.47709591
0.63136091 0.74867876 0.63068257
0.83447394 0.89746290 0.50982899
0.75340574 0.80361392 0.76576532
0.90104167 0.72129591 0.79640389
0.77159306 0.87491272 0.96657607
0.88468068 0.92253089 0.77280739
KC3P opt. all (VASP)
1
14.317252 0.037911 0.172727
0.038646 14.312603 0.052464
0.147934 0.045290 12.205464
C Si O
13 65 138
Direct configuration= 22
0.00141245 0.00427326 -0.00199226
0.06446228 0.02401681 0.90121976
0.16551942 0.69181211 0.09834066
0.23219925 0.64445426 0.04504276
0.17528110 0.54983582 0.39302926
0.13421185 0.87664676 0.36286012
0.13134183 0.78084671 0.12542270
0.06018812 0.69809578 0.77720904
0.48034446 0.13160731 0.91913746
0.37111439 0.36839342 0.22611782
0.30537020 0.68857038 0.96282495
0.34038212 0.67678377 0.85807468
0.60196205 0.40507409 0.31671295
0.15204569 0.19379477 0.09215093
0.06920235 0.03432381 0.24088177
0.19966832 0.17279747 0.35837468
0.98152505 0.18018469 0.68654842
0.19158286 0.17981906 0.64379163
0.98104408 0.95588092 0.71935475
0.15039498 0.12164052 0.87701280
0.08806197 0.43419077 0.04425513
0.20183395 0.56050496 0.15253627
0.04642738 0.32763836 0.24693133
-0.00408510 0.43825134 0.65271366
0.26767235 0.41390807 0.79633924
0.95428137 0.29995522 0.91667446
0.11087153 0.51545993 0.84131672
0.89406025 0.57721778 0.94844003
0.23233555 0.87524565 0.09889752
0.01824019 0.73162118 0.18414160
0.99708770 0.65142967 0.40329965
0.07528341 0.78958051 0.57636212
0.14825418 0.86135001 0.85674841
0.29800379 0.07744511 0.01973459
0.55857420 0.20277831 0.13200916
0.48396871 0.90123914 0.32681147
0.52390339 0.12001499 0.34566134
0.35600838 0.11343649 0.52916329
0.54857105 0.18203373 0.70259333
0.26367214 0.84915148 0.65242630
0.45827048 0.42415205 0.14705201
0.50619871 0.62690775 0.18928901
0.36980677 0.25872607 0.29219416
0.52990702 0.54529270 0.44052272
0.14086579 0.34243235 0.49063274
0.50181127 0.44416649 0.66520631
0.36300570 0.30041710 0.55415838
0.45095678 0.43306052 0.89552188
0.61859402 0.72589154 0.00782119
0.42166958 0.79258437 0.12906586
0.30545792 0.83722083 0.44032502
0.33987080 0.62217853 0.48765688
0.62866283 0.82267764 0.51520600
0.31582517 0.58291667 0.74155527
0.41060202 0.78275629 0.79457039
0.68878293 0.93985267 0.01652778
0.84054310 0.21295186 0.07666127
0.67054733 0.03356292 0.20985512
0.90965976 0.15464802 0.28633305
0.75061672 0.97496926 0.46602966
0.81233069 0.17964034 0.52240884
0.51748261 0.98280851 0.78021295
0.79949415 0.05585949 0.97743640
0.69067627 0.33904094 0.05369506
0.92160721 0.50663184 0.20206439
0.78521624 0.47943439 0.37816032
0.64456845 0.32854085 0.54210346
0.85591954 0.50397671 0.58172867
0.64461550 0.33034742 0.82162055
0.78961861 0.45459852 0.90273736
0.53686062 0.61333267 0.82589222
0.83750001 0.78801141 0.04563745
0.67237309 0.67220202 0.34954334
0.77229318 0.84502058 0.26078311
0.66533588 0.62727018 0.61960501
0.83977979 0.79086829 0.45412466
0.64330536 0.81904003 0.78274865
0.85322150 0.82040803 0.83432212
0.09061770 0.10991323 0.14358522
0.12218934 0.28942315 0.15670641
0.26331753 0.17073912 0.08553589
0.13588479 0.08399891 0.33107429
0.28362769 0.13198521 0.43126053
0.12420826 0.25174877 0.40643675
0.25923294 0.23186329 0.27120329
0.08035687 0.18191956 0.60945253
0.26096150 0.08877463 0.61956606
0.98232599 0.24180504 0.80103071
0.37787349 0.29506419 0.42454003
0.98231426 0.06719736 0.71117987
0.24224472 0.06106611 0.90645294
0.12456464 0.20182932 0.96485240
0.18022774 0.19208326 0.77375725
0.08260074 0.53139816 0.97351726
0.18287658 0.45254376 0.11718080
0.04682452 0.36513509 0.56090532
0.19500785 0.42290800 0.42507094
0.08440704 0.55696322 0.40545698
0.21245611 0.55308749 0.28789060
0.07230876 0.43859384 0.74996233
0.22927135 0.28499679 0.57946115
0.19257209 0.41514407 0.89111144
0.23059799 0.58675088 0.46482579
0.36483618 0.37276498 0.84015672
0.21216191 0.57161777 0.80757436
0.93879592 0.67792533 0.96460686
0.27150721 0.46429709 0.67912531
0.19049121 0.88455153 0.97114949
0.31894578 0.84112133 0.17523414
0.02746051 0.97108221 0.08591556
0.26942355 0.98995102 0.10154917
0.21008423 0.82734185 0.35978255
0.11445522 0.92544738 0.27419775
0.48965645 0.85333936 0.21273927
0.05758806 0.69912817 0.50357141
0.18697891 0.77520304 0.60750431
0.02735152 0.89393337 0.62407579
0.07949080 0.87395022 0.44666753
0.03198638 0.73739159 0.68990923
0.10677369 0.75211218 0.84859916
0.06530984 0.94459379 0.82670253
0.22730500 0.89734549 0.76457336
0.52263924 0.18201905 0.00583004
0.64113721 0.12673634 0.13740483
0.54231577 0.43134513 0.24725448
0.59134240 0.31297588 0.12076445
0.50160892 0.01003470 0.30066820
0.64463897 0.07347546 0.33377033
0.43143477 0.16365798 0.25169307
0.56840606 0.22527753 0.31817715
0.45812804 0.09736810 0.46832668
0.52890154 0.06822708 0.68326424
0.38534659 0.20081294 0.61209070
0.56447482 0.23680106 0.57657769
0.47637170 0.18768064 0.82178191
0.52601362 0.04481749 0.89599335
0.39264761 0.11333503 0.95719242
0.64408457 0.23187025 0.75355337
0.43604745 0.39472737 0.02104731
0.44929744 0.53732163 0.15259968
0.41598188 0.69548698 0.20379586
0.61745394 0.65368767 0.90380281
0.56773839 0.41798358 0.42115866
0.41918008 0.56983980 0.40884303
0.56523148 0.61770844 0.31621391
0.42049768 0.37061147 0.62655954
0.60844125 0.39574791 0.64123402
0.50288494 0.51525707 0.56268662
0.62247985 0.62023118 0.48802042
0.53381970 0.38497795 0.81158465
0.48672468 0.54153349 0.92207097
0.43551004 0.52109614 0.74724123
0.60361388 0.58045970 0.71675424
0.59543208 0.65143994 0.11494545
0.50790827 0.77808359 0.03463185
0.61593365 0.82955378 0.91247740
0.33830383 0.76466758 0.01247371
0.54909988 0.83070952 0.42219229
0.37929545 0.89797358 0.38344292
0.62488329 0.94167595 0.13321734
0.34714893 0.73407488 0.45792047
0.72248614 0.75905363 0.45967665
0.27733887 0.91155608 0.54023182
0.66076451 0.92950945 0.53096731
0.34312669 0.62147481 0.61960872
0.50937752 0.72417879 0.77394724
0.35940978 0.79588461 0.67521295
0.43530079 0.90079123 0.80484346
0.70965381 0.01923563 0.91142626
0.79510931 0.16722857 0.96864592
0.77968659 0.29969092 0.12080957
0.94427711 0.22804239 0.02549148
0.83873113 0.14459053 0.18628269
0.96178813 0.05141376 0.28559070
0.86782748 0.17466526 0.40610030
0.96318347 0.25197650 0.25189985
0.76227219 0.07619332 0.52242772
0.88550851 0.19337580 0.62090246
0.73811588 0.26412128 0.53063179
0.96192320 0.54325467 0.62086389
0.60297368 0.91614127 0.73193382
0.91367933 0.02886564 0.97663785
0.66496074 0.28727583 0.94068335
0.85523026 0.35130621 0.90481287
0.71982050 0.44164846 0.02013508
0.01549992 0.42871961 0.16969147
0.89805191 0.53502539 0.08117290
0.92459664 0.49850901 0.86172712
0.68790908 0.38841710 0.29800125
0.84915279 0.43990037 0.27211128
0.74371040 0.58457030 0.33359769
0.96083495 0.59181781 0.27697085
0.73302112 0.43449602 0.49202545
0.88374885 0.39962710 0.63769768
0.77038078 0.58232193 0.62474083
0.87835970 0.51485855 0.45089703
0.71365119 0.42092299 0.80711606
0.04090860 0.35944717 0.96603431
0.78415804 0.56980235 0.92183113
0.05099006 0.61381385 0.78969189
0.73603087 0.72772091 0.04215532
0.91634221 0.73388357 0.13993575
0.76011247 0.01860276 0.10047162
0.91693059 0.83160348 0.95159500
0.68765241 0.76487798 0.26840985
0.02651080 0.73654689 0.31528627
0.74746838 0.94909249 0.32215603
0.81634286 0.86801938 0.14483950
0.86223890 0.81402400 0.32822105
0.89367912 0.69384117 0.47530199
0.63258809 0.74935857 0.62906415
0.83422283 0.89700371 0.50923545
0.75217262 0.80276166 0.76533552
0.89928933 0.71927814 0.79930811
0.77252528 0.87406117 0.96543243
0.88504535 0.92189536 0.77314448
KC3P opt. all (VASP)
1
14.320070 0.037506 0.174577
0.038252 14.312668 0.052811
0.149552 0.045582 12.204314
C Si O
13 65 138
Direct configuration= 23
0.00136244 0.00428704 -0.00193365
0.06442986 0.02398559 0.90119776
0.16584298 0.69157231 0.09809171
0.23255597 0.64447742 0.04508756
0.17532904 0.54977800 0.39308080
0.13405038 0.87668352 0.36291376
0.13139109 0.78110326 0.12534858
0.06042101 0.69806249 0.77709674
0.48032876 0.13164190 0.91924209
0.37111367 0.36846236 0.22615383
0.30539514 0.68866560 0.96271231
0.34025999 0.67685051 0.85813404
0.60185134 0.40533526 0.31672968
0.15207465 0.19384010 0.09214112
0.06928989 0.03436442 0.24095054
0.19972543 0.17290143 0.35850767
0.98147263 0.18012250 0.68653264
0.19158746 0.17976529 0.64373988
0.98106651 0.95580113 0.71935128
0.15044911 0.12163179 0.87703013
0.08802021 0.43420192 0.04419139
0.20182521 0.56047175 0.15235112
0.04649489 0.32765892 0.24694729
-0.00410538 0.43850247 0.65260532
0.26762877 0.41402500 0.79655121
0.95423672 0.29995688 0.91660868
0.11083951 0.51563781 0.84127792
0.89404775 0.57708989 0.94836349
0.23242742 0.87529554 0.09889412
0.01811558 0.73178912 0.18405523
0.99711948 0.65143539 0.40324488
0.07527397 0.78960331 0.57640875
0.14811254 0.86137424 0.85683007
0.29792708 0.07740095 0.01972626
0.55843892 0.20275650 0.13204916
0.48407095 0.90125177 0.32667707
0.52384716 0.11990247 0.34565783
0.35606012 0.11342744 0.52910472
0.54864425 0.18202696 0.70264349
0.26372360 0.84907164 0.65234152
0.45830646 0.42410825 0.14706863
0.50624594 0.62678608 0.18929821
0.36975815 0.25867646 0.29215374
0.52980219 0.54536016 0.44061348
0.14094699 0.34236129 0.49067662
0.50177487 0.44410701 0.66513380
0.36296809 0.30043672 0.55422063
0.45100599 0.43307482 0.89553873
0.61861446 0.72587384 0.00786261
0.42162746 0.79257989 0.12913810
0.30559802 0.83740578 0.44023557
0.33975682 0.62218731 0.48767066
0.62864021 0.82263469 0.51509775
0.31576354 0.58285547 0.74150608
0.41058815 0.78273045 0.79459519
0.68871075 0.93980072 0.01649849
0.84063604 0.21302508 0.07663512
0.67050783 0.03363256 0.20985228
0.90965420 0.15469988 0.28632054
0.75057673 0.97492152 0.46598561
0.81227288 0.17957645 0.52239245
0.51751077 0.98277473 0.78022997
0.79938225 0.05583203 0.97745011
0.69063213 0.33910221 0.05355925
0.92156947 0.50663306 0.20197726
0.78519125 0.47933440 0.37805926
0.64460393 0.32854456 0.54213814
0.85596165 0.50390649 0.58176630
0.64477857 0.33031335 0.82157948
0.78963970 0.45453233 0.90273732
0.53693817 0.61341341 0.82591615
0.83744823 0.78801961 0.04561379
0.67242352 0.67217499 0.34958972
0.77230440 0.84497221 0.26091080
0.66518150 0.62732370 0.61969171
0.83975941 0.79082220 0.45410231
0.64334340 0.81901643 0.78280358
0.85318812 0.82029813 0.83431609
0.09063448 0.10989378 0.14363433
0.12218746 0.28945764 0.15665942
0.26334239 0.17071425 0.08547217
0.13588620 0.08396830 0.33121038
0.28362569 0.13198672 0.43128820
0.12420218 0.25159342 0.40657685
0.25917293 0.23175162 0.27118647
0.08039952 0.18193142 0.60944464
0.26098789 0.08871044 0.61960268
0.98235018 0.24170928 0.80110572
0.37791454 0.29505929 0.42465121
0.98235091 0.06716265 0.71115378
0.24228063 0.06107474 0.90643211
0.12443516 0.20186145 0.96488859
0.18026434 0.19205172 0.77366767
0.08252532 0.53143105 0.97352513
0.18286090 0.45260517 0.11711660
0.04690357 0.36528074 0.56092058
0.19501756 0.42296520 0.42506113
0.08432828 0.55691532 0.40534566
0.21253919 0.55322073 0.28792443
0.07220682 0.43859776 0.74999693
0.22933154 0.28494483 0.57945661
0.19243632 0.41511907 0.89093026
0.23044025 0.58674746 0.46476131
0.36489746 0.37278119 0.84042622
0.21221279 0.57160920 0.80749471
0.93876675 0.67792706 0.96456228
0.27152903 0.46416292 0.67922247
0.19053059 0.88438905 0.97108640
0.31898757 0.84112298 0.17518402
0.02736998 0.97102049 0.08593025
0.26934060 0.98984945 0.10148884
0.20998003 0.82752533 0.35982048
0.11444588 0.92541509 0.27421686
0.48969076 0.85323231 0.21288183
0.05775935 0.69923113 0.50343550
0.18698554 0.77520914 0.60747398
0.02735461 0.89395970 0.62419732
0.07955897 0.87414034 0.44660046
0.03197536 0.73743586 0.68983684
0.10671137 0.75215166 0.84866356
0.06528968 0.94451831 0.82675604
0.22729646 0.89724794 0.76446519
0.52269830 0.18216448 0.00590280
0.64105224 0.12675922 0.13747235
0.54231287 0.43136429 0.24726240
0.59130624 0.31299136 0.12069898
0.50163276 0.01007493 0.30060578
0.64477589 0.07345393 0.33376852
0.43141406 0.16355411 0.25154122
0.56827681 0.22524609 0.31815106
0.45818507 0.09740619 0.46828667
0.52884317 0.06825993 0.68333874
0.38527234 0.20079922 0.61214723
0.56437651 0.23679726 0.57661165
0.47641741 0.18773658 0.82188884
0.52604650 0.04476080 0.89610324
0.39271071 0.11321898 0.95713725
0.64405903 0.23187753 0.75354382
0.43624111 0.39461689 0.02098837
0.44930904 0.53741029 0.15246749
0.41597814 0.69545160 0.20388691
0.61751257 0.65374711 0.90387327
0.56769916 0.41808688 0.42121170
0.41905038 0.56983214 0.40883348
0.56525776 0.61757053 0.31627756
0.42055509 0.37067623 0.62650621
0.60840167 0.39579169 0.64116005
0.50290061 0.51532637 0.56284481
0.62249351 0.62026819 0.48797722
0.53392878 0.38504224 0.81158848
0.48684734 0.54161460 0.92208264
0.43548001 0.52111415 0.74730318
0.60355916 0.58040347 0.71676753
0.59549362 0.65140127 0.11505539
0.50788010 0.77799047 0.03463439
0.61601209 0.82961263 0.91261602
0.33813875 0.76476543 0.01252591
0.54903239 0.83066609 0.42226770
0.37914217 0.89804277 0.38349599
0.62492241 0.94162537 0.13302390
0.34707074 0.73421410 0.45779381
0.72253150 0.75901617 0.45964142
0.27735071 0.91156050 0.54005172
0.66072965 0.92947681 0.53089603
0.34307715 0.62142210 0.61964291
0.50937059 0.72414029 0.77396363
0.35944276 0.79594892 0.67523845
0.43526870 0.90077444 0.80491349
0.70952824 0.01921116 0.91154737
0.79516847 0.16727954 0.96878557
0.77957255 0.29970870 0.12078092
0.94435599 0.22799036 0.02559674
0.83884864 0.14457606 0.18622484
0.96177461 0.05138619 0.28565268
0.86785016 0.17470913 0.40608929
0.96331524 0.25199761 0.25194943
0.76236848 0.07611943 0.52239570
0.88553349 0.19343416 0.62082853
0.73805115 0.26401113 0.53055252
0.96192015 0.54337881 0.62071092
0.60295705 0.91610480 0.73193430
0.91361864 0.02890080 0.97652958
0.66495210 0.28733676 0.94062845
0.85517621 0.35112438 0.90502670
0.71976310 0.44169863 0.02014101
0.01542952 0.42875635 0.16959116
0.89800763 0.53498500 0.08116999
0.92446391 0.49844420 0.86175393
0.68796081 0.38834433 0.29788837
0.84916784 0.43986297 0.27215581
0.74379538 0.58449523 0.33357364
0.96084486 0.59177724 0.27700874
0.73300476 0.43446569 0.49199609
0.88357775 0.39973901 0.63773226
0.77035222 0.58242799 0.62472296
0.87842572 0.51483522 0.45107442
0.71363915 0.42094673 0.80702696
0.04084240 0.35950055 0.96598458
0.78426774 0.56968729 0.92177570
0.05097373 0.61403173 0.78975604
0.73605047 0.72773826 0.04222153
0.91631899 0.73399374 0.14006919
0.76005051 0.01853866 0.10063904
0.91703743 0.83172344 0.95164562
0.68776632 0.76482685 0.26840610
0.02665224 0.73664071 0.31529463
0.74746001 0.94901483 0.32218600
0.81634854 0.86796906 0.14488361
0.86222830 0.81393659 0.32813766
0.89373847 0.69376686 0.47517982
0.63267145 0.74940483 0.62895381
0.83420587 0.89697252 0.50919511
0.75208910 0.80270372 0.76530648
0.89917021 0.71914092 0.79950606
0.77258855 0.87400336 0.96535449
0.88507000 0.92185218 0.77316738
KC3P opt. all (VASP)
1
14.348643 0.031801 0.200796
0.032697 14.305967 0.056263
0.172236 0.048405 12.198866
C Si O
13 65 138
Direct configuration= 24
-0.00025262 0.00496969 -0.00280658
0.06433911 0.02423939 0.90070430
0.16680787 0.69134726 0.09810976
0.24160186 0.64319759 0.04333368
0.17439234 0.54856190 0.39268484
0.13016447 0.87709127 0.36628145
0.13196069 0.78179587 0.12474293
0.06289961 0.70164973 0.77361621
0.48036785 0.13237680 0.92086280
0.37140251 0.36982858 0.22624723
0.30587728 0.68998546 0.96188725
0.33909041 0.67844715 0.85628867
0.60369454 0.40773085 0.31651181
0.15252543 0.19489475 0.09225348
0.07023838 0.03513115 0.24324740
0.19970180 0.17258510 0.36069893
0.98098469 0.17861738 0.68672788
0.19140662 0.17840544 0.64250435
0.98163155 0.95476031 0.71938880
0.15078817 0.12106337 0.87756616
0.08737317 0.43392340 0.04348115
0.20198495 0.56049205 0.15149368
0.04694008 0.32848499 0.24814695
-0.00471784 0.44067481 0.65104902
0.26867908 0.41474991 0.79877234
0.95399356 0.29939685 0.91660091
0.11098342 0.51766010 0.84028385
0.89395143 0.57645668 0.94856300
0.23430504 0.87561414 0.09827650
0.01738900 0.73492760 0.18343536
0.99768323 0.65116337 0.40300757
0.07592670 0.79088785 0.57646146
0.14766002 0.86140212 0.85619065
0.29768262 0.07671854 0.01908144
0.55617683 0.20292868 0.13410694
0.48426245 0.90172479 0.32736114
0.52304078 0.11834227 0.34585997
0.35642642 0.11373938 0.52848457
0.54964486 0.18228973 0.70309974
0.26330548 0.84772207 0.65039231
0.45832280 0.42396931 0.14757384
0.50639580 0.62632071 0.18934102
0.36919423 0.25769300 0.29172032
0.52829122 0.54626190 0.44185023
0.14259287 0.34220433 0.49012462
0.50107017 0.44321632 0.66515334
0.36268501 0.30083995 0.55574191
0.45235259 0.43386390 0.89533551
0.61863745 0.72583010 0.00954726
0.42164868 0.79153671 0.13007250
0.30410441 0.83791992 0.43973509
0.33740827 0.62311189 0.48717531
0.62892881 0.82184628 0.51353221
0.31579554 0.58163412 0.74126945
0.41012748 0.78280779 0.79502146
0.68809027 0.93831145 0.01522778
0.84161815 0.21438812 0.07780190
0.67045169 0.03426359 0.20827584
0.90956972 0.15531337 0.28596514
0.75067440 0.97375799 0.46525347
0.81169538 0.17859944 0.52201016
0.51786687 0.98255086 0.78088504
0.79874139 0.05596564 0.97887174
0.68986320 0.33938466 0.05257028
0.92120497 0.50664050 0.20275621
0.78493478 0.47805242 0.37775058
0.64558025 0.32867368 0.54278533
0.85506560 0.50465398 0.58316739
0.64646854 0.33108191 0.82062904
0.78954794 0.45292501 0.90194323
0.53826445 0.61441393 0.82725241
0.83734355 0.78895661 0.04541456
0.67354048 0.67037008 0.35035431
0.77268864 0.84440338 0.26188302
0.66463995 0.62771000 0.62014398
0.84005922 0.78986144 0.45445896
0.64311924 0.81886576 0.78425686
0.85307210 0.81933859 0.83553887
0.09120414 0.10971939 0.14401776
0.12273382 0.28964604 0.15471513
0.26336063 0.17038079 0.08454666
0.13680064 0.08443494 0.33379970
0.28363562 0.13178925 0.43157355
0.12389039 0.25027432 0.40963168
0.25904173 0.23047723 0.27072367
0.08086730 0.18235514 0.60948664
0.26129912 0.08823992 0.61977906
0.98261368 0.24038389 0.80103285
0.37852426 0.29511107 0.42519697
0.98248512 0.06634152 0.71093590
0.24245240 0.06134846 0.90554628
0.12264233 0.20223610 0.96556327
0.18082837 0.19104942 0.77374232
0.08119695 0.53194575 0.97307747
0.18241564 0.45344522 0.11573398
0.04823430 0.36752265 0.56161348
0.19496182 0.42378149 0.42516445
0.08441661 0.55615249 0.40368954
0.21376299 0.55532418 0.28717944
0.07099864 0.43905993 0.75029072
0.23062161 0.28456040 0.57932047
0.18931200 0.41510499 0.88914793
0.22933666 0.58718616 0.46471816
0.36410517 0.37355772 0.84391474
0.21208019 0.57168617 0.80713278
0.93851160 0.67724387 0.96294471
0.27213928 0.46199934 0.68116533
0.19099658 0.88191721 0.97055818
0.31941570 0.84167654 0.17423327
0.02561061 0.96961792 0.08663678
0.26824148 0.98849572 0.10026645
0.21038011 0.82949859 0.36023506
0.11375464 0.92524874 0.27297668
0.48998801 0.85099512 0.21362587
0.05995643 0.70065646 0.50120257
0.18679475 0.77587781 0.60742698
0.02778581 0.89414304 0.62537373
0.08110648 0.87686802 0.44417336
0.03209134 0.73736733 0.69082592
0.10669044 0.75328225 0.84982185
0.06424840 0.94384134 0.82786881
0.22582253 0.89548183 0.76431437
0.52275205 0.18349796 0.00583099
0.63905239 0.12757680 0.13848723
0.54229402 0.43186520 0.24709213
0.59081719 0.31266595 0.12016300
0.50171561 0.00969823 0.29975865
0.64656753 0.07310394 0.33439508
0.43050712 0.16213704 0.24890894
0.56654711 0.22494473 0.31755794
0.45842093 0.09769452 0.46771258
0.52803347 0.06824600 0.68459650
0.38418575 0.20043187 0.61279361
0.56336249 0.23687010 0.57724026
0.47724882 0.18867182 0.82367812
0.52653712 0.04385983 0.89733709
0.39307417 0.11110193 0.95702903
0.64346782 0.23161364 0.75295348
0.43963916 0.39312207 0.02034510
0.44943113 0.53712439 0.15012777
0.41674503 0.69462926 0.20517616
0.61834796 0.65464099 0.90425357
0.56721005 0.42027580 0.42111171
0.41707106 0.57015792 0.40936950
0.56558780 0.61552879 0.31717341
0.42071861 0.37078039 0.62497395
0.60793304 0.39664683 0.63997111
0.50307082 0.51713569 0.56511220
0.62203625 0.62045533 0.48713947
0.53563530 0.38573049 0.81233978
0.48884380 0.54249990 0.92187739
0.43492099 0.52145109 0.74841569
0.60248594 0.57959462 0.71761316
0.59649795 0.65041879 0.11685993
0.50677772 0.77672531 0.03513562
0.61781896 0.83075716 0.91527441
0.33536687 0.76655032 0.01293902
0.54777509 0.83035755 0.42314118
0.38194937 0.90149485 0.38078796
0.62501382 0.94105665 0.13077825
0.34568866 0.73492846 0.45616780
0.72266136 0.75840616 0.45902413
0.27766494 0.91132677 0.53901057
0.65997606 0.92874846 0.52988621
0.34201383 0.62106092 0.61925497
0.50915635 0.72372827 0.77446997
0.36069434 0.79633023 0.67582338
0.43533568 0.90067315 0.80621398
0.70722756 0.01864835 0.91302689
0.79550517 0.16695908 0.97023301
0.77787691 0.29950207 0.11995574
0.94597514 0.22817157 0.02633596
0.84042665 0.14487581 0.18539073
0.96249337 0.05129164 0.28664246
0.86826847 0.17564566 0.40580140
0.96521207 0.25208122 0.25307178
0.76376293 0.07441141 0.52203600
0.88598115 0.19431847 0.61959089
0.73710948 0.26229145 0.52945012
0.96195997 0.54559343 0.61858044
0.60260733 0.91544093 0.73199512
0.91277643 0.02912023 0.97533346
0.66451415 0.28786667 0.93983865
0.85383153 0.34892307 0.90801151
0.71914242 0.44313347 0.02005645
0.01423213 0.42888788 0.16817331
0.89752497 0.53468712 0.08006185
0.92282335 0.49686055 0.86202229
0.68582972 0.38857961 0.29687326
0.84988063 0.43995618 0.27188224
0.74465337 0.58369361 0.33320241
0.96073848 0.59110036 0.27701303
0.73280797 0.43363806 0.49112836
0.88187101 0.40123760 0.63917710
0.76953724 0.58391139 0.62394332
0.87824599 0.51429615 0.45191700
0.71443115 0.42094704 0.80583763
0.03968298 0.36039742 0.96547087
0.78422036 0.56836379 0.92042476
0.05119624 0.61344858 0.79193922
0.73637433 0.72770306 0.04315125
0.91508045 0.73559577 0.14050523
0.76016368 0.01774662 0.10194401
0.91805498 0.83358928 0.95229892
0.68911093 0.76360406 0.26838998
0.02946030 0.73820930 0.31415334
0.74718010 0.94779869 0.32306767
0.81612348 0.86665133 0.14592283
0.86221575 0.81243126 0.32740259
0.89472064 0.69322766 0.47311934
0.63354206 0.75055732 0.62757422
0.83375485 0.89665088 0.50838229
0.75202631 0.80209810 0.76474245
0.89668030 0.71751721 0.80287181
0.77295879 0.87385337 0.96359140
0.88490594 0.92063899 0.77290044
KC3P opt. all (VASP)
1
14.346398 0.032249 0.198736
0.033134 14.306494 0.055991
0.170454 0.048184 12.199294
C Si O
13 65 138
Direct configuration= 25
-0.00012612 0.00491607 -0.00273823
0.06434616 0.02421944 0.90074308
0.16673223 0.69136491 0.09810849
0.24089246 0.64329786 0.04347300
0.17446577 0.54865750 0.39271578
0.13046954 0.87705940 0.36601613
0.13191593 0.78174141 0.12479064
0.06270474 0.70136766 0.77389025
0.48036496 0.13231906 0.92073545
0.37137983 0.36972120 0.22623997
0.30583934 0.68988170 0.96195221
0.33918183 0.67832168 0.85643354
0.60354993 0.40754251 0.31652929
0.15249007 0.19481185 0.09224475
0.07016428 0.03507090 0.24306706
0.19970393 0.17260999 0.36052670
0.98102302 0.17873569 0.68671242
0.19142069 0.17851230 0.64260139
0.98158729 0.95484210 0.71938592
0.15076167 0.12110804 0.87752407
0.08742382 0.43394530 0.04353686
0.20197232 0.56049044 0.15156110
0.04690530 0.32842007 0.24805276
-0.00467008 0.44050408 0.65117128
0.26859699 0.41469294 0.79859796
0.95401264 0.29944087 0.91660147
0.11097196 0.51750114 0.84036205
0.89395903 0.57650645 0.94854729
0.23415775 0.87558903 0.09832536
0.01744579 0.73468095 0.18348403
0.99763901 0.65118472 0.40302631
0.07587549 0.79078687 0.57645745
0.14769542 0.86139994 0.85624083
0.29770173 0.07677217 0.01913206
0.55635443 0.20291525 0.13394484
0.48424751 0.90168762 0.32730742
0.52310407 0.11846492 0.34584392
0.35639761 0.11371484 0.52853338
0.54956645 0.18226905 0.70306405
0.26333806 0.84782812 0.65054541
0.45832159 0.42398023 0.14753413
0.50638407 0.62635728 0.18933767
0.36923842 0.25777030 0.29175427
0.52840981 0.54619110 0.44175280
0.14246376 0.34221660 0.49016828
0.50112545 0.44328634 0.66515167
0.36270738 0.30080829 0.55562231
0.45224697 0.43380183 0.89535173
0.61863586 0.72583357 0.00941486
0.42164716 0.79161871 0.12999904
0.30422143 0.83787955 0.43977419
0.33759232 0.62303929 0.48721387
0.62890601 0.82190821 0.51365528
0.31579304 0.58173010 0.74128803
0.41016365 0.78280173 0.79498789
0.68813881 0.93842850 0.01532751
0.84154125 0.21428098 0.07771039
0.67045587 0.03421398 0.20839975
0.90957628 0.15526515 0.28599307
0.75066669 0.97384942 0.46531100
0.81174064 0.17867624 0.52204009
0.51783904 0.98256845 0.78083361
0.79879181 0.05595518 0.97875991
0.68992335 0.33936247 0.05264788
0.92123364 0.50663994 0.20269493
0.78495489 0.47815318 0.37777477
0.64550379 0.32866351 0.54273463
0.85513601 0.50459529 0.58305714
0.64633590 0.33102144 0.82070404
0.78955508 0.45305133 0.90200559
0.53816060 0.61433528 0.82714763
0.83735170 0.78888297 0.04543023
0.67345306 0.67051191 0.35029436
0.77265865 0.84444809 0.26180666
0.66468246 0.62767967 0.62010835
0.84003579 0.78993694 0.45443096
0.64313700 0.81887763 0.78414260
0.85308137 0.81941403 0.83544273
0.09115953 0.10973308 0.14398771
0.12269073 0.28963118 0.15486803
0.26335909 0.17040698 0.08461939
0.13672926 0.08439828 0.33359636
0.28363488 0.13180477 0.43155112
0.12391526 0.25037805 0.40939151
0.25905200 0.23057738 0.27075999
0.08083061 0.18232183 0.60948342
0.26127475 0.08827690 0.61976524
0.98259305 0.24048805 0.80103859
0.37847652 0.29510699 0.42515418
0.98247460 0.06640604 0.71095303
0.24243882 0.06132693 0.90561593
0.12278297 0.20220672 0.96550996
0.18078419 0.19112818 0.77373653
0.08130102 0.53190533 0.97311244
0.18245035 0.45337919 0.11584259
0.04812999 0.36734641 0.56155930
0.19496618 0.42371734 0.42515634
0.08440950 0.55621242 0.40381970
0.21366689 0.55515881 0.28723824
0.07109339 0.43902365 0.75026744
0.23052046 0.28459057 0.57933137
0.18955674 0.41510617 0.88928749
0.22942317 0.58715171 0.46472137
0.36416770 0.37349677 0.84364045
0.21209054 0.57168012 0.80716120
0.93853142 0.67729754 0.96307178
0.27209174 0.46216939 0.68101268
0.19096005 0.88211145 0.97059971
0.31938199 0.84163301 0.17430807
0.02574868 0.96972822 0.08658092
0.26832754 0.98860213 0.10036231
0.21034874 0.82934350 0.36020258
0.11380868 0.92526182 0.27307404
0.48996487 0.85117095 0.21356739
0.05978385 0.70054434 0.50137846
0.18680968 0.77582526 0.60743066
0.02775214 0.89412864 0.62528135
0.08098477 0.87665356 0.44436443
0.03208237 0.73737272 0.69074820
0.10669219 0.75319342 0.84973084
0.06433020 0.94389460 0.82778116
0.22593812 0.89562068 0.76432594
0.52274779 0.18339316 0.00583667
0.63920928 0.12751262 0.13840715
0.54229546 0.43182583 0.24710552
0.59085548 0.31269153 0.12020503
0.50170902 0.00972782 0.29982524
0.64642715 0.07313140 0.33434613
0.43057794 0.16224840 0.24911564
0.56668265 0.22496846 0.31760426
0.45840236 0.09767184 0.46775775
0.52809711 0.06824714 0.68449751
0.38427103 0.20046079 0.61274262
0.56344207 0.23686442 0.57719069
0.47718383 0.18859832 0.82353765
0.52649883 0.04393064 0.89724018
0.39304572 0.11126831 0.95703755
0.64351411 0.23163439 0.75299977
0.43937271 0.39323944 0.02039619
0.44942127 0.53714682 0.15031167
0.41668510 0.69469389 0.20507494
0.61828249 0.65457072 0.90422384
0.56724831 0.42010378 0.42111953
0.41722630 0.57013238 0.40932705
0.56556210 0.61568926 0.31710301
0.42070559 0.37077218 0.62509441
0.60796961 0.39657962 0.64006450
0.50305770 0.51699352 0.56493407
0.62207199 0.62044062 0.48720524
0.53550157 0.38567636 0.81228104
0.48868722 0.54243025 0.92189388
0.43496494 0.52142464 0.74832817
0.60257022 0.57965824 0.71754650
0.59641946 0.65049600 0.11671825
0.50686425 0.77682479 0.03509601
0.61767759 0.83066719 0.91506581
0.33558419 0.76641013 0.01290613
0.54787378 0.83038186 0.42307231
0.38172883 0.90122341 0.38100134
0.62500639 0.94110131 0.13095475
0.34579679 0.73487233 0.45629538
0.72265112 0.75845408 0.45907266
0.27764018 0.91134512 0.53909244
0.66003504 0.92880571 0.52996543
0.34209716 0.62108933 0.61928528
0.50917322 0.72376066 0.77443013
0.36059628 0.79630023 0.67577763
0.43533059 0.90068113 0.80611177
0.70740814 0.01869268 0.91291021
0.79547896 0.16698428 0.97011930
0.77800976 0.29951835 0.12002031
0.94584828 0.22815728 0.02627814
0.84030282 0.14485219 0.18545655
0.96243714 0.05129907 0.28656478
0.86823561 0.17557203 0.40582411
0.96506349 0.25207461 0.25298389
0.76365361 0.07454560 0.52206447
0.88594587 0.19424893 0.61968825
0.73718323 0.26242662 0.52953656
0.96195652 0.54541934 0.61874794
0.60263477 0.91549312 0.73199027
0.91284230 0.02910299 0.97542733
0.66454837 0.28782502 0.93990067
0.85393740 0.34909617 0.90777665
0.71919103 0.44302072 0.02006302
0.01432582 0.42887756 0.16828455
0.89756269 0.53471053 0.08014885
0.92295206 0.49698507 0.86200089
0.68599667 0.38856117 0.29695269
0.84982471 0.43994883 0.27190386
0.74458608 0.58375658 0.33323171
0.96074684 0.59115356 0.27701266
0.73282332 0.43370310 0.49119650
0.88200496 0.40111989 0.63906329
0.76960099 0.58379482 0.62400449
0.87826020 0.51433854 0.45185074
0.71436891 0.42094697 0.80593124
0.03977379 0.36032697 0.96551107
0.78422395 0.56846779 0.92053089
0.05117908 0.61349444 0.79176766
0.73634905 0.72770583 0.04307824
0.91517756 0.73546991 0.14047079
0.76015499 0.01780888 0.10184145
0.91797523 0.83344261 0.95224778
0.68900555 0.76370012 0.26839144
0.02923995 0.73808591 0.31424354
0.74720219 0.94789430 0.32299830
0.81614129 0.86675492 0.14584108
0.86221668 0.81254955 0.32746032
0.89464340 0.69326998 0.47328144
0.63347360 0.75046670 0.62768282
0.83379011 0.89667616 0.50844609
0.75203118 0.80214570 0.76478675
0.89687599 0.71764496 0.80260683
0.77292955 0.87386512 0.96373003
0.88491881 0.92073434 0.77292136
KC3P opt. all (VASP)
1
14.364124 0.029339 0.218979
0.030389 14.289282 0.056055
0.187842 0.048100 12.201171
C Si O
13 65 138
Direct configuration= 26
-0.00133042 0.00502428 -0.00273290
0.06426214 0.02483979 0.90061938
0.16802008 0.69102826 0.09855880
0.24701862 0.64275412 0.04366950
0.17376443 0.54753040 0.39146314
0.13211720 0.87775232 0.36228232
0.13279029 0.78004209 0.12429938
0.06466256 0.70133679 0.77467347
0.48083232 0.13286193 0.92197002
0.37130992 0.37020565 0.22676819
0.30682787 0.69072314 0.96104846
0.33864464 0.68009176 0.85361063
0.60385959 0.40924323 0.31620471
0.15277511 0.19523150 0.09220950
0.07088437 0.03587920 0.24549001
0.19939652 0.17185309 0.36212086
0.98090078 0.17760655 0.68688668
0.19115905 0.17732654 0.64218199
0.98139083 0.95467948 0.72078686
0.15045177 0.12097156 0.87824522
0.08692197 0.43388956 0.04294060
0.20235958 0.56162830 0.15130182
0.04755191 0.32965193 0.24913710
-0.00480739 0.44128041 0.65063989
0.26966077 0.41445214 0.80078475
0.95431867 0.29873854 0.91707679
0.11102922 0.51827308 0.83949882
0.89342208 0.57614699 0.94905791
0.23549968 0.87511972 0.09694228
0.01731143 0.73789312 0.18296372
0.99829781 0.65091310 0.40228051
0.07656809 0.79194659 0.57597208
0.14843412 0.86170214 0.85564521
0.29795351 0.07620425 0.01830678
0.55413532 0.20354797 0.13673280
0.48468085 0.90137150 0.32816260
0.52282530 0.11760239 0.34591913
0.35643148 0.11432717 0.52844852
0.54976615 0.18232012 0.70342100
0.26358482 0.84717642 0.64999216
0.45870842 0.42430546 0.14743707
0.50611146 0.62619824 0.18965884
0.36897787 0.25736388 0.29139601
0.52695045 0.54681263 0.44241839
0.14337425 0.34269920 0.48980190
0.50051361 0.44300274 0.66594501
0.36225680 0.30051638 0.55634134
0.45376775 0.43479466 0.89517441
0.61864548 0.72579757 0.01167586
0.42192641 0.79040535 0.13099668
0.30331975 0.83879141 0.43727134
0.33537321 0.62408122 0.48633266
0.62922727 0.82126937 0.51232932
0.31652742 0.58066486 0.74135152
0.40979971 0.78332444 0.79546317
0.68769447 0.93650963 0.01338521
0.84225284 0.21553080 0.07869622
0.67052868 0.03443238 0.20622130
0.91009790 0.15545517 0.28573565
0.75079143 0.97257516 0.46453974
0.81185029 0.17770767 0.52164445
0.51796721 0.98265638 0.78200708
0.79828888 0.05603848 0.98048820
0.68902492 0.33952094 0.05245164
0.92135133 0.50689714 0.20303388
0.78533002 0.47750923 0.37837690
0.64635994 0.32874531 0.54318497
0.85363381 0.50662784 0.58430127
0.64685294 0.33181262 0.81970548
0.78982339 0.45187600 0.90119924
0.53933781 0.61506268 0.82870243
0.83769151 0.79018567 0.04532570
0.67419125 0.66849657 0.35073552
0.77278749 0.84394317 0.26211797
0.66470288 0.62791297 0.62002087
0.84035055 0.78923220 0.45452086
0.64277890 0.81895044 0.78578032
0.85286852 0.81945869 0.83756331
0.09202058 0.10957927 0.14442551
0.12298731 0.29040394 0.15328304
0.26319816 0.17006757 0.08372352
0.13759130 0.08476441 0.33597794
0.28397547 0.13140771 0.43189752
0.12376895 0.24981011 0.41260975
0.25916232 0.22959504 0.27061587
0.08082091 0.18268979 0.60969337
0.26157040 0.08787413 0.61950029
0.98260717 0.23940639 0.80041867
0.37889630 0.29510462 0.42496705
0.98231668 0.06513556 0.71076135
0.24262142 0.06145189 0.90468689
0.12158830 0.20201408 0.96575238
0.18128088 0.18986987 0.77406781
0.08013146 0.53223341 0.97250150
0.18180472 0.45382546 0.11434962
0.04968573 0.36920583 0.56193587
0.19503947 0.42471976 0.42507436
0.08458073 0.55566422 0.40252902
0.21457791 0.55690849 0.28624715
0.06989909 0.43994846 0.75002524
0.23174441 0.28455760 0.57907660
0.18660631 0.41528614 0.88813233
0.22870840 0.58764460 0.46507306
0.36304365 0.37448194 0.84660163
0.21200039 0.57205637 0.80710573
0.93844348 0.67677122 0.96119187
0.27290263 0.46049868 0.68244030
0.19120571 0.88004349 0.97016332
0.32010001 0.84227214 0.17391658
0.02335746 0.96902369 0.08548228
0.26762342 0.98814458 0.09895905
0.21047821 0.83107114 0.36057958
0.11279815 0.92506385 0.27191297
0.49028820 0.84922353 0.21405961
0.06150255 0.70231881 0.49988700
0.18578414 0.77622118 0.60726063
0.02895318 0.89337298 0.62480705
0.07815385 0.87870884 0.44850619
0.03164790 0.73808261 0.68993177
0.10680049 0.75397842 0.84984568
0.06300843 0.94351257 0.82864885
0.22435007 0.89382870 0.76382101
0.52205829 0.18390343 0.00522660
0.63717726 0.12825256 0.13921424
0.54254215 0.43236840 0.24700717
0.59047911 0.31209348 0.12008623
0.50207691 0.00932865 0.29887914
0.64764114 0.07274581 0.33494619
0.42955478 0.16126121 0.24655913
0.56501140 0.22436211 0.31685217
0.45817461 0.09772924 0.46734215
0.52750540 0.06810467 0.68558053
0.38344221 0.20012202 0.61313608
0.56295323 0.23712822 0.57778223
0.47805080 0.18942260 0.82504133
0.52689659 0.04332388 0.89802015
0.39304800 0.10924203 0.95752667
0.64346269 0.23168312 0.75251004
0.44271646 0.39217683 0.02022761
0.44962320 0.53631790 0.14808953
0.41756322 0.69382175 0.20617366
0.61921702 0.65568228 0.90436868
0.56714171 0.42258054 0.42038286
0.41575550 0.57061883 0.41041758
0.56570988 0.61397816 0.31763745
0.42074056 0.37073921 0.62384996
0.60772271 0.39738534 0.63909436
0.50307116 0.51905631 0.56673898
0.62150393 0.62045823 0.48682512
0.53679344 0.38620091 0.81300256
0.49039982 0.54287344 0.92165739
0.43421092 0.52136966 0.74940284
0.60190933 0.57923270 0.71829951
0.59753286 0.64965458 0.11802046
0.50575353 0.77553446 0.03545275
0.61946696 0.83191488 0.91779325
0.33346884 0.76847054 0.01283583
0.54679576 0.83024469 0.42372672
0.38322611 0.90373957 0.37942897
0.62457668 0.94077597 0.12975211
0.34443930 0.73481999 0.45514050
0.72281181 0.75778201 0.45844843
0.27789111 0.91112211 0.53950757
0.65949274 0.92818071 0.52902707
0.34086231 0.62106215 0.61838939
0.50893828 0.72369368 0.77515913
0.36126570 0.79669802 0.67563105
0.43570233 0.90057579 0.80742437
0.70579325 0.01850770 0.91430710
0.79556583 0.16641216 0.97126274
0.77662073 0.29910827 0.11932889
0.94701663 0.22873120 0.02668082
0.84148896 0.14533761 0.18493958
0.96334738 0.05178675 0.28761699
0.86844521 0.17657883 0.40565138
0.96637433 0.25168331 0.25416533
0.76491070 0.07282249 0.52189397
0.88635636 0.19488106 0.61852688
0.73630433 0.26092823 0.52867036
0.96179445 0.54750666 0.61696915
0.60233188 0.91472751 0.73222967
0.91206559 0.02914180 0.97454356
0.66407983 0.28805350 0.93901383
0.85239490 0.34739170 0.91016554
0.71857774 0.44403813 0.01996315
0.01326439 0.42868030 0.16717647
0.89732938 0.53449961 0.07966923
0.92163241 0.49500495 0.86208633
0.68498991 0.38920351 0.29613014
0.85018947 0.44000566 0.27154612
0.74530196 0.58286601 0.33292041
0.96065654 0.59102182 0.27711060
0.73245894 0.43242942 0.49030339
0.88129555 0.40252152 0.64089934
0.76880591 0.58492126 0.62303098
0.87704379 0.51357904 0.45145778
0.71582834 0.42083585 0.80465863
0.03839290 0.36089461 0.96494297
0.78328711 0.56775176 0.91908614
0.05182234 0.61506080 0.79296472
0.73656949 0.72756699 0.04378983
0.91421498 0.73657662 0.14005479
0.76088655 0.01739643 0.10241042
0.91846146 0.83477499 0.95270016
0.68982891 0.76205713 0.26862779
0.03177790 0.73895342 0.31297275
0.74700873 0.94661447 0.32408940
0.81567025 0.86569566 0.14646863
0.86257414 0.81099143 0.32778311
0.89579480 0.69299369 0.47161047
0.63391005 0.75124707 0.62694741
0.83354262 0.89612394 0.50772800
0.75245476 0.80177146 0.76434040
0.89445264 0.71619042 0.80558963
0.77320722 0.87408058 0.96206009
0.88483161 0.91935704 0.77199151
KC3P opt. all (VASP)
1
14.368597 0.028604 0.224087
0.029697 14.284938 0.056071
0.192230 0.048079 12.201644
C Si O
13 65 138
Direct configuration= 27
-0.00163395 0.00505156 -0.00273105
0.06424104 0.02499651 0.90058820
0.16834452 0.69094327 0.09867189
0.24856260 0.64261707 0.04371655
0.17358799 0.54724559 0.39114737
0.13253366 0.87792747 0.36133954
0.13301074 0.77961280 0.12417507
0.06515578 0.70132910 0.77487027
0.48094976 0.13299911 0.92228133
0.37129216 0.37032804 0.22690149
0.30707734 0.69093578 0.96082002
0.33851019 0.68053895 0.85289858
0.60393782 0.40967294 0.31612268
0.15284698 0.19533754 0.09220049
0.07106516 0.03608347 0.24610106
0.19931851 0.17166184 0.36252323
0.98086986 0.17732127 0.68693070
0.19109317 0.17702694 0.64207629
0.98134088 0.95463839 0.72114042
0.15037344 0.12093707 0.87842731
0.08679566 0.43387545 0.04279037
0.20245732 0.56191580 0.15123623
0.04771461 0.32996320 0.24941043
-0.00484179 0.44147655 0.65050587
0.26992821 0.41439136 0.80133607
0.95439562 0.29856112 0.91719660
0.11104395 0.51846812 0.83928098
0.89328657 0.57605615 0.94918698
0.23583831 0.87500122 0.09659276
0.01727787 0.73870467 0.18283248
0.99846407 0.65084450 0.40209207
0.07674285 0.79223963 0.57584932
0.14862050 0.86177853 0.85549462
0.29801719 0.07606078 0.01809844
0.55357519 0.20370771 0.13743716
0.48478980 0.90129165 0.32837820
0.52275498 0.11738445 0.34593823
0.35644007 0.11448188 0.52842710
0.54981637 0.18233303 0.70351098
0.26364716 0.84701177 0.64985247
0.45880596 0.42438765 0.14741242
0.50604265 0.62615804 0.18973999
0.36891228 0.25726118 0.29130572
0.52658245 0.54696959 0.44258693
0.14360386 0.34282118 0.48970907
0.50035915 0.44293106 0.66614544
0.36214300 0.30044260 0.55652295
0.45415116 0.43504558 0.89512904
0.61864721 0.72578848 0.01224634
0.42199643 0.79009881 0.13124828
0.30309330 0.83902174 0.43664019
0.33481422 0.62434434 0.48611123
0.62930861 0.82110798 0.51199462
0.31671245 0.58039576 0.74136724
0.40970786 0.78345649 0.79558324
0.68758299 0.93602480 0.01289532
0.84243195 0.21584661 0.07894466
0.67054771 0.03448755 0.20567161
0.91022946 0.15550321 0.28567048
0.75082304 0.97225322 0.46434509
0.81187800 0.17746296 0.52154459
0.51799916 0.98267861 0.78230311
0.79816159 0.05605950 0.98092448
0.68879855 0.33956093 0.05240249
0.92138090 0.50696213 0.20311936
0.78542435 0.47734655 0.37852867
0.64657559 0.32876602 0.54329824
0.85325491 0.50714130 0.58461580
0.64698359 0.33201254 0.81945331
0.78989120 0.45157906 0.90099568
0.53963408 0.61524653 0.82909424
0.83777725 0.79051482 0.04529918
0.67437707 0.66798743 0.35084653
0.77281985 0.84381561 0.26219647
0.66470806 0.62797192 0.61999879
0.84042982 0.78905417 0.45454342
0.64268815 0.81896882 0.78619370
0.85281423 0.81946997 0.83809845
0.09223746 0.10954045 0.14453562
0.12306258 0.29059919 0.15288300
0.26315786 0.16998180 0.08349754
0.13780786 0.08485696 0.33657849
0.28406118 0.13130741 0.43198479
0.12373107 0.24966662 0.41342183
0.25919012 0.22934686 0.27057947
0.08081842 0.18278276 0.60974634
0.26164497 0.08777238 0.61943332
0.98261087 0.23913311 0.80026226
0.37900215 0.29510404 0.42491965
0.98227688 0.06481456 0.71071305
0.24266773 0.06148348 0.90445240
0.12128711 0.20196534 0.96581405
0.18140591 0.18955199 0.77415119
0.07983688 0.53231623 0.97234783
0.18164246 0.45393817 0.11397319
0.05007781 0.36967570 0.56203024
0.19505801 0.42497302 0.42505364
0.08462426 0.55552573 0.40220329
0.21480791 0.55735059 0.28599670
0.06959820 0.44018205 0.74996461
0.23205297 0.28454934 0.57901181
0.18586304 0.41533145 0.88784208
0.22852817 0.58776909 0.46516208
0.36275948 0.37473079 0.84734925
0.21197770 0.57215142 0.80709178
0.93842186 0.67663823 0.96071758
0.27310650 0.46007661 0.68280018
0.19126766 0.87952103 0.97005311
0.32028114 0.84243366 0.17381750
0.02275508 0.96884555 0.08520607
0.26744636 0.98802893 0.09860528
0.21051081 0.83150764 0.36067464
0.11254380 0.92501377 0.27162043
0.49036945 0.84873152 0.21418368
0.06193627 0.70276722 0.49950996
0.18552573 0.77632115 0.60721815
0.02925601 0.89318212 0.62468689
0.07743917 0.87922797 0.44955238
0.03153868 0.73826194 0.68972595
0.10682779 0.75417676 0.84987461
0.06267501 0.94341598 0.82886833
0.22394988 0.89337587 0.76369427
0.52188471 0.18403231 0.00507296
0.63666489 0.12843940 0.13941872
0.54260438 0.43250549 0.24698225
0.59038425 0.31194236 0.12005641
0.50216991 0.00922781 0.29864028
0.64794691 0.07264846 0.33509710
0.42929763 0.16101173 0.24591451
0.56459038 0.22420882 0.31666310
0.45811733 0.09774373 0.46723738
0.52735593 0.06806865 0.68585404
0.38323318 0.20003639 0.61323570
0.56282985 0.23719485 0.57793169
0.47826890 0.18963091 0.82542036
0.52699658 0.04317060 0.89821679
0.39304833 0.10873008 0.95765009
0.64344989 0.23169542 0.75238650
0.44355923 0.39190854 0.02018370
0.44967473 0.53610847 0.14752877
0.41778417 0.69360145 0.20645052
0.61945257 0.65596317 0.90440484
0.56711518 0.42320629 0.42019702
0.41538448 0.57074166 0.41069335
0.56574689 0.61354585 0.31777225
0.42074975 0.37073088 0.62353596
0.60766081 0.39758889 0.63884968
0.50307410 0.51957748 0.56719437
0.62136087 0.62046265 0.48672944
0.53711885 0.38633350 0.81318407
0.49083156 0.54298550 0.92159701
0.43402055 0.52135573 0.74967430
0.60174251 0.57912515 0.71848978
0.59781305 0.64944206 0.11834857
0.50547340 0.77520840 0.03554322
0.61991719 0.83223021 0.91848068
0.33293580 0.76899100 0.01281896
0.54652385 0.83020997 0.42389228
0.38360409 0.90437537 0.37903160
0.62446872 0.94069374 0.12944884
0.34409751 0.73480668 0.45484967
0.72285247 0.75761221 0.45829087
0.27795422 0.91106578 0.53961221
0.65935632 0.92802278 0.52879053
0.34055135 0.62105521 0.61816385
0.50887884 0.72367675 0.77534316
0.36143448 0.79679856 0.67559379
0.43579562 0.90054919 0.80775540
0.70538580 0.01846088 0.91466023
0.79558735 0.16626762 0.97155122
0.77627083 0.29900458 0.11915502
0.94731100 0.22887626 0.02678193
0.84178810 0.14546031 0.18480864
0.96357650 0.05191002 0.28788209
0.86849814 0.17683321 0.40560770
0.96670435 0.25158452 0.25446288
0.76522751 0.07238720 0.52185044
0.88646021 0.19504078 0.61823368
0.73608300 0.26054962 0.52845217
0.96175425 0.54803402 0.61652039
0.60225543 0.91453406 0.73229020
0.91187009 0.02915156 0.97432090
0.66396201 0.28811120 0.93879026
0.85200531 0.34696099 0.91076894
0.71842325 0.44429514 0.01993820
0.01299719 0.42863040 0.16689733
0.89727071 0.53444630 0.07954831
0.92129968 0.49450459 0.86210843
0.68473645 0.38936574 0.29592301
0.85028152 0.44002004 0.27145571
0.74548244 0.58264105 0.33284158
0.96063375 0.59098853 0.27713535
0.73236731 0.43210760 0.49007820
0.88111626 0.40287561 0.64136289
0.76860586 0.58520582 0.62278567
0.87673728 0.51338709 0.45135913
0.71619656 0.42080785 0.80433693
0.03804506 0.36103795 0.96480019
0.78305139 0.56757080 0.91872200
0.05198417 0.61545659 0.79326649
0.73662483 0.72753192 0.04396929
0.91397254 0.73685618 0.13995021
0.76107074 0.01729226 0.10255368
0.91858394 0.83511165 0.95281410
0.69003628 0.76164206 0.26868709
0.03241800 0.73917273 0.31265105
0.74695958 0.94629111 0.32436478
0.81555129 0.86542802 0.14662717
0.86266407 0.81059779 0.32786441
0.89608549 0.69292394 0.47118839
0.63402031 0.75144426 0.62676168
0.83348044 0.89598441 0.50754692
0.75256164 0.80167693 0.76422760
0.89384088 0.71582281 0.80634324
0.77327773 0.87413502 0.96163862
0.88480985 0.91900906 0.77175694
KC3P opt. all (VASP)
1
14.378763 0.027807 0.247755
0.029130 14.268269 0.051017
0.212532 0.043671 12.197726
C Si O
13 65 138
Direct configuration= 28
-0.00261481 0.00502484 -0.00287693
0.06377039 0.02561547 0.90099905
0.17128440 0.68908664 0.09875763
0.25148411 0.64272615 0.04629049
0.17409319 0.54639719 0.38998394
0.13162534 0.87893980 0.36193614
0.13429296 0.77695879 0.12375291
0.06576199 0.70124091 0.77552088
0.48155532 0.13328347 0.92341509
0.37105444 0.37016919 0.22765875
0.30877593 0.69155196 0.95886904
0.33815521 0.68239388 0.85073667
0.60219618 0.41134519 0.31597929
0.15304698 0.19532064 0.09185764
0.07178370 0.03765404 0.24827360
0.19970446 0.17209810 0.36382916
0.98076790 0.17646433 0.68671157
0.19075915 0.17619913 0.64271701
0.98139527 0.95346939 0.72213038
0.14977843 0.12101064 0.87910206
0.08634063 0.43413178 0.04213682
0.20290807 0.56354960 0.15052337
0.04862179 0.33143802 0.25024068
-0.00508083 0.44213282 0.65040355
0.26928321 0.41383752 0.80368981
0.95447951 0.29798923 0.91737626
0.11099497 0.51801200 0.83885645
0.89191533 0.57509101 0.94938970
0.23687127 0.87352628 0.09414146
0.01678362 0.74208339 0.18204998
0.99969293 0.65121751 0.40120342
0.07707758 0.79352864 0.57445116
0.14920205 0.86222229 0.85549610
0.29815763 0.07564836 0.01710729
0.55099939 0.20439264 0.14057658
0.48655962 0.90000213 0.32812355
0.52297333 0.11659882 0.34595937
0.35628909 0.11499435 0.52879551
0.54936645 0.18214227 0.70397204
0.26416411 0.84634010 0.65014005
0.45956938 0.42425666 0.14704477
0.50612810 0.62515691 0.19020050
0.36877555 0.25739711 0.29099358
0.52496627 0.54729751 0.44294017
0.14385671 0.34383325 0.48989162
0.49991107 0.44346940 0.66668587
0.36133847 0.29961964 0.55599128
0.45549144 0.43577370 0.89550240
0.61890662 0.72554929 0.01475971
0.42215020 0.78930418 0.13239464
0.30433630 0.84075641 0.43377253
0.33277267 0.62494264 0.48540867
0.62948481 0.82049650 0.51091187
0.31777268 0.57974992 0.74090664
0.40951562 0.78448084 0.79560006
0.68641709 0.93372911 0.01044214
0.84305726 0.21680718 0.07878470
0.67040449 0.03458374 0.20344282
0.91113003 0.15564040 0.28582035
0.75083961 0.97093282 0.46368131
0.81244015 0.17640659 0.52123680
0.51805636 0.98288946 0.78381771
0.79741845 0.05572339 0.98234882
0.68779553 0.33984593 0.05219106
0.92186522 0.50734689 0.20250930
0.78624966 0.47694305 0.37915098
0.64735863 0.32882123 0.54357692
0.85248052 0.50962604 0.58527586
0.64691772 0.33236111 0.81864411
0.79073539 0.45082775 0.90048997
0.54089886 0.61610623 0.83032761
0.83829681 0.79185641 0.04513572
0.67456411 0.66616041 0.35101834
0.77283967 0.84279327 0.26298043
0.66394079 0.62845943 0.61976119
0.84074744 0.78853443 0.45448362
0.64299403 0.81899058 0.78792621
0.85230401 0.82043273 0.84069005
0.09323926 0.10884958 0.14566743
0.12294001 0.29204818 0.15182868
0.26289907 0.16960769 0.08249562
0.13783142 0.08392633 0.33844800
0.28458563 0.13079005 0.43216159
0.12406689 0.24916593 0.41657184
0.25900661 0.22823373 0.27114157
0.08049430 0.18299157 0.61019841
0.26190419 0.08722953 0.61884690
0.98234706 0.23836623 0.79977060
0.37926690 0.29495126 0.42450809
0.98185587 0.06403465 0.71037674
0.24283349 0.06145604 0.90357208
0.12050790 0.20139831 0.96594654
0.18186288 0.18815334 0.77406943
0.07867766 0.53256110 0.97145568
0.18098273 0.45467447 0.11259460
0.05185498 0.37131987 0.56207496
0.19542642 0.42646509 0.42449780
0.08438617 0.55511737 0.40101521
0.21548066 0.55881595 0.28528970
0.06833316 0.44171447 0.74939684
0.23313303 0.28472912 0.57869031
0.18357697 0.41556365 0.88655957
0.22711829 0.58782342 0.46495562
0.36278399 0.37568621 0.85090468
0.21225902 0.57281749 0.80704857
0.93846467 0.67654401 0.95838159
0.27412415 0.45871050 0.68411623
0.19136009 0.87784403 0.96966955
0.32141401 0.84308608 0.17422254
0.01999298 0.96838774 0.08347672
0.26695375 0.98811002 0.09710986
0.21021904 0.83303646 0.36015444
0.11150677 0.92483023 0.27037463
0.49091086 0.84722113 0.21531511
0.06303191 0.70408435 0.49765685
0.18504673 0.77657373 0.60722422
0.03007866 0.89330409 0.62502339
0.07728573 0.88097729 0.44917901
0.03148165 0.73822147 0.69054839
0.10708528 0.75457751 0.84932196
0.06151612 0.94316056 0.82981726
0.22302249 0.89190560 0.76209077
0.52080107 0.18412896 0.00486285
0.63459286 0.12894292 0.14005216
0.54265834 0.43319006 0.24640513
0.58997595 0.31128854 0.12035912
0.50300952 0.00896160 0.29747018
0.64876920 0.07216339 0.33507178
0.42849354 0.16046036 0.24319437
0.56272622 0.22330712 0.31549854
0.45763232 0.09765687 0.46684609
0.52690190 0.06793103 0.68681128
0.38275928 0.19976681 0.61366139
0.56265845 0.23761492 0.57850921
0.47916480 0.19036921 0.82657620
0.52736030 0.04289897 0.89880285
0.39351375 0.10681198 0.95825582
0.64393672 0.23219357 0.75196419
0.44709877 0.39123147 0.01992596
0.45016580 0.53615005 0.14542344
0.41811260 0.69280153 0.20763933
0.62069779 0.65770398 0.90483043
0.56720699 0.42616908 0.41927074
0.41443998 0.57126060 0.41207184
0.56561490 0.61203463 0.31784252
0.42101671 0.37091000 0.62279550
0.60747029 0.39844088 0.63819066
0.50289096 0.52160854 0.56902779
0.62096262 0.62045938 0.48683854
0.53785275 0.38694692 0.81353388
0.49237730 0.54319231 0.92160052
0.43298564 0.52072333 0.75091666
0.60171634 0.57917543 0.71893608
0.59877248 0.64868152 0.11946771
0.50463282 0.77356920 0.03546561
0.62151696 0.83380154 0.92157641
0.33152862 0.77144446 0.01211921
0.54558084 0.83012843 0.42442061
0.38191533 0.90563865 0.37948726
0.62395481 0.94054389 0.12863037
0.34244742 0.73557275 0.45347162
0.72321598 0.75675335 0.45767834
0.27841877 0.91076547 0.54003863
0.65904646 0.92758028 0.52780735
0.33906525 0.62108461 0.61744953
0.50870295 0.72398562 0.77647652
0.36171148 0.79740237 0.67490417
0.43628262 0.90037086 0.80923209
0.70459055 0.01883450 0.91625757
0.79572672 0.16620713 0.97294928
0.77495223 0.29864063 0.11886158
0.94776921 0.22936444 0.02748271
0.84282697 0.14593082 0.18480317
0.96461711 0.05268677 0.28909659
0.86859054 0.17784013 0.40519873
0.96796664 0.25102509 0.25558733
0.76657785 0.07078698 0.52181248
0.88706204 0.19537639 0.61726410
0.73531272 0.25893427 0.52771967
0.96130609 0.54954747 0.61503057
0.60182449 0.91381078 0.73288324
0.91098017 0.02912259 0.97339689
0.66347365 0.28838285 0.93788004
0.85078354 0.34512122 0.91287306
0.71760579 0.44454798 0.01986170
0.01202767 0.42826538 0.16587411
0.89716956 0.53434174 0.07987113
0.91973630 0.49249015 0.86243258
0.68557453 0.39002451 0.29501825
0.85015265 0.43987059 0.27128633
0.74628306 0.58134627 0.33256260
0.96065645 0.59149679 0.27755994
0.73160571 0.43019068 0.48944109
0.88104053 0.40469812 0.64335541
0.76801022 0.58613883 0.62174974
0.87484864 0.51247524 0.45116411
0.71801535 0.42053494 0.80262213
0.03659182 0.36153293 0.96412656
0.78207376 0.56734916 0.91718282
0.05281499 0.61742434 0.79399953
0.73691194 0.72754784 0.04453766
0.91414955 0.73748045 0.13923304
0.76193588 0.01708917 0.10342440
0.91888481 0.83590470 0.95322219
0.69054815 0.75959676 0.26913065
0.03471122 0.73929079 0.31126520
0.74691595 0.94470437 0.32544778
0.81483190 0.86506212 0.14660761
0.86302148 0.80917348 0.32817955
0.89744099 0.69255335 0.46989134
0.63415125 0.75157954 0.62652874
0.83344263 0.89506259 0.50699987
0.75266263 0.80149232 0.76410969
0.89139216 0.71418071 0.80949478
0.77405547 0.87430028 0.96007732
0.88454960 0.91734003 0.77049876
KC3P opt. all (VASP)
1
14.387618 0.027113 0.268369
0.028636 14.253750 0.046614
0.230214 0.039831 12.194314
C Si O
13 65 138
Direct configuration= 29
-0.00346837 0.00500145 -0.00300239
0.06336026 0.02615529 0.90135803
0.17384311 0.68746783 0.09882674
0.25402381 0.64282213 0.04852827
0.17453432 0.54565710 0.38896911
0.13083404 0.87982267 0.36245783
0.13540945 0.77464444 0.12338200
0.06628882 0.70116423 0.77608671
0.48208100 0.13353178 0.92440202
0.37084659 0.37003087 0.22831888
0.31025680 0.69208884 0.95716653
0.33784896 0.68401078 0.84885427
0.60068048 0.41280326 0.31585786
0.15322147 0.19530583 0.09155858
0.07240647 0.03902421 0.25016587
0.20003877 0.17247889 0.36496651
0.98067940 0.17571701 0.68652052
0.19046760 0.17547743 0.64327553
0.98144137 0.95245029 0.72299242
0.14925971 0.12107494 0.87969099
0.08594538 0.43435510 0.04156825
0.20330133 0.56497412 0.14990208
0.04941041 0.33272434 0.25096307
-0.00528874 0.44270504 0.65031503
0.26871888 0.41335517 0.80574149
0.95455229 0.29749061 0.91753245
0.11095285 0.51761414 0.83848647
0.89072154 0.57424939 0.94956829
0.23777334 0.87223951 0.09200340
0.01635449 0.74502939 0.18137023
0.00076363 0.65154260 0.40042722
0.07737069 0.79465229 0.57323286
0.14970823 0.86260928 0.85549658
0.29828107 0.07528847 0.01624333
0.54875358 0.20499060 0.14331649
0.48810034 0.89887770 0.32789824
0.52316333 0.11591377 0.34597714
0.35615723 0.11544132 0.52911695
0.54897427 0.18197602 0.70437444
0.26461368 0.84575451 0.65038951
0.46023430 0.42414238 0.14672312
0.50620188 0.62428405 0.19060124
0.36865693 0.25751555 0.29072190
0.52355912 0.54758345 0.44325077
0.14407658 0.34471585 0.49005061
0.49952042 0.44393895 0.66715768
0.36063885 0.29890183 0.55552910
0.45665758 0.43640880 0.89582572
0.61912930 0.72534140 0.01694907
0.42228260 0.78861158 0.13339291
0.30542179 0.84226834 0.43127250
0.33099660 0.62546405 0.48480018
0.62963948 0.81996301 0.50996796
0.31869606 0.57918669 0.74050332
0.40934830 0.78537407 0.79561541
0.68540527 0.93172654 0.00830583
0.84360174 0.21764479 0.07864462
0.67028259 0.03466701 0.20150117
0.91191369 0.15576013 0.28594947
0.75085482 0.96978124 0.46310246
0.81292980 0.17548538 0.52096731
0.51810429 0.98307373 0.78513734
0.79676986 0.05543064 0.98359096
0.68692277 0.34009434 0.05200864
0.92228753 0.50768227 0.20197709
0.78696721 0.47659140 0.37969166
0.64803983 0.32886948 0.54381843
0.85180574 0.51179289 0.58585315
0.64686139 0.33266484 0.81793930
0.79147078 0.45017252 0.90004767
0.54199822 0.61685630 0.83140041
0.83874928 0.79302627 0.04499290
0.67472664 0.66456729 0.35116707
0.77285593 0.84190199 0.26366309
0.66327326 0.62888443 0.61955564
0.84102396 0.78808121 0.45443080
0.64325813 0.81901005 0.78943523
0.85185674 0.82127294 0.84294928
0.09410981 0.10824751 0.14665164
0.12283468 0.29331140 0.15091079
0.26267506 0.16928117 0.08162295
0.13784959 0.08311532 0.34007651
0.28504187 0.13033897 0.43231457
0.12435529 0.24873020 0.41931567
0.25884616 0.22726323 0.27163123
0.08021163 0.18317375 0.61059291
0.26213053 0.08675601 0.61833533
0.98211803 0.23769737 0.79934240
0.37949784 0.29481794 0.42414900
0.98148982 0.06335445 0.71008415
0.24297885 0.06143189 0.90280477
0.11982949 0.20090384 0.96606308
0.18226068 0.18693373 0.77399693
0.07766979 0.53277432 0.97068038
0.18041022 0.45531612 0.11139481
0.05340181 0.37275371 0.56211153
0.19574781 0.42776605 0.42401341
0.08418039 0.55476094 0.39998029
0.21606713 0.56009358 0.28467309
0.06723282 0.44305051 0.74890481
0.23407352 0.28488586 0.57840844
0.18158878 0.41576565 0.88544605
0.22589140 0.58787066 0.46477811
0.36280096 0.37652030 0.85400280
0.21250395 0.57339831 0.80701069
0.93850482 0.67646122 0.95634616
0.27500824 0.45751966 0.68526070
0.19144097 0.87638159 0.96933459
0.32239958 0.84365516 0.17457378
0.01759099 0.96798791 0.08197444
0.26652685 0.98818029 0.09580778
0.20996577 0.83436944 0.35970223
0.11060568 0.92466978 0.26929085
0.49138066 0.84590440 0.21629947
0.06398788 0.70523246 0.49604089
0.18462982 0.77679394 0.60723041
0.03079429 0.89341058 0.62531525
0.07715268 0.88250260 0.44885457
0.03143099 0.73818639 0.69126506
0.10731008 0.75492684 0.84884015
0.06050625 0.94293802 0.83064591
0.22221723 0.89062303 0.76069469
0.51985814 0.18421311 0.00468163
0.63278859 0.12938205 0.14060773
0.54270604 0.43378684 0.24590244
0.58962018 0.31071848 0.12062331
0.50374175 0.00872919 0.29644917
0.64948493 0.07174044 0.33504817
0.42779700 0.15997877 0.24082549
0.56110508 0.22252042 0.31448667
0.45721064 0.09758099 0.46650594
0.52650552 0.06781126 0.68764603
0.38234627 0.19953182 0.61403299
0.56250855 0.23798137 0.57901284
0.47994318 0.19101338 0.82758202
0.52767615 0.04266229 0.89931278
0.39391806 0.10513959 0.95878213
0.64436099 0.23262786 0.75159560
0.45017988 0.39064120 0.01969521
0.45059582 0.53618577 0.14358827
0.41839698 0.69210434 0.20867428
0.62178114 0.65922216 0.90519977
0.56728813 0.42875239 0.41846458
0.41361620 0.57171343 0.41327467
0.56549990 0.61071685 0.31790342
0.42124999 0.37106601 0.62214997
0.60730529 0.39918363 0.63761709
0.50272936 0.52338012 0.57062626
0.62061585 0.62045655 0.48693426
0.53849112 0.38748196 0.81383765
0.49372270 0.54337274 0.92160106
0.43208331 0.52017216 0.75200062
0.60169302 0.57921939 0.71932499
0.59960615 0.64801868 0.12044092
0.50390123 0.77213974 0.03539882
0.62290561 0.83517267 0.92427156
0.33030474 0.77358363 0.01151275
0.54475939 0.83005741 0.42488249
0.38044491 0.90674026 0.37988756
0.62350851 0.94041297 0.12791806
0.34101291 0.73624030 0.45227399
0.72353312 0.75600427 0.45714374
0.27882258 0.91050373 0.54040927
0.65877797 0.92719413 0.52695109
0.33777263 0.62110997 0.61682965
0.50854847 0.72425526 0.77746441
0.36195344 0.79792872 0.67430307
0.43670467 0.90021577 0.81051784
0.70389642 0.01916068 0.91765078
0.79584630 0.16615477 0.97416714
0.77380488 0.29832311 0.11860799
0.94816718 0.22979035 0.02809271
0.84373121 0.14634117 0.18479682
0.96552138 0.05336449 0.29015329
0.86867150 0.17871806 0.40484260
0.96906394 0.25053764 0.25656474
0.76775319 0.06939164 0.52177658
0.88758707 0.19566881 0.61641842
0.73464313 0.25752544 0.52708217
0.96091789 0.55086678 0.61373379
0.60144865 0.91318020 0.73340041
0.91020672 0.02909702 0.97259329
0.66304971 0.28861946 0.93708788
0.84971746 0.34351743 0.91470776
0.71689437 0.44476839 0.01979650
0.01118507 0.42794674 0.16498408
0.89708111 0.53425065 0.08015253
0.91837509 0.49073355 0.86271692
0.68630512 0.39059877 0.29422877
0.85004069 0.43974021 0.27113891
0.74698021 0.58021720 0.33231772
0.96067569 0.59194011 0.27793003
0.73094355 0.42851889 0.48888658
0.88097221 0.40628788 0.64509225
0.76749308 0.58695211 0.62084847
0.87320500 0.51167995 0.45099703
0.71960052 0.42029660 0.80112489
0.03532778 0.36196428 0.96354224
0.78122473 0.56715541 0.91584332
0.05353727 0.61914047 0.79463754
0.73716113 0.72756190 0.04503241
0.91430451 0.73802463 0.13860809
0.76268781 0.01691235 0.10418153
0.91914620 0.83659637 0.95357753
0.69099308 0.75781339 0.26951553
0.03670895 0.73939349 0.31005391
0.74687660 0.94332101 0.32639090
0.81420576 0.86474301 0.14659165
0.86333214 0.80793158 0.32845303
0.89862240 0.69222991 0.46875883
0.63426551 0.75169746 0.62632562
0.83341037 0.89425861 0.50652296
0.75275067 0.80133131 0.76400672
0.88925688 0.71274951 0.81224421
0.77473435 0.87444401 0.95871573
0.88432459 0.91588428 0.76940237
KC3P opt. all (VASP)
1
14.393704 0.030068 0.292902
0.031819 14.245836 0.038633
0.251017 0.032972 12.200122
C Si O
13 65 138
Direct configuration= 30
-0.00471839 0.00566334 -0.00474355
0.06260324 0.02658198 0.90197491
0.17694342 0.68547787 0.09891497
0.25600751 0.64352400 0.05018903
0.17506352 0.54502597 0.38829730
0.12943939 0.88100740 0.36408471
0.13688390 0.77203671 0.12282498
0.06617373 0.70371388 0.77524496
0.48238574 0.13364980 0.92549243
0.37094399 0.37006456 0.22847527
0.31138207 0.69272327 0.95625458
0.33771994 0.68535349 0.84760176
0.60202020 0.41347969 0.31545214
0.15299948 0.19539259 0.09170042
0.07316465 0.04008201 0.25188955
0.20021240 0.17269633 0.36630148
0.98031347 0.17513587 0.68603597
0.19020528 0.17493559 0.64380100
0.98185610 0.95125302 0.72334712
0.14896499 0.12053948 0.87984405
0.08534480 0.43457679 0.04105833
0.20365268 0.56534577 0.14956346
0.04993244 0.33383690 0.25160934
-0.00612193 0.44383032 0.64989660
0.26837400 0.41281089 0.80705877
0.95388981 0.29702010 0.91717722
0.11097818 0.51720353 0.83823256
0.88907756 0.57340482 0.94948926
0.23931084 0.87026064 0.08994885
0.01597068 0.74798784 0.18094367
0.00241680 0.65215102 0.39928781
0.07756823 0.79526721 0.57234824
0.14933038 0.86272364 0.85534510
0.29814010 0.07499522 0.01525217
0.54625480 0.20518121 0.14638966
0.48859107 0.89828132 0.32844399
0.52373873 0.11488261 0.34620292
0.35594645 0.11525450 0.52954271
0.54862347 0.18211771 0.70496963
0.26484103 0.84502761 0.64932220
0.46072248 0.42336706 0.14658102
0.50672606 0.62293089 0.19112620
0.36857694 0.25750310 0.29040639
0.52223935 0.54762351 0.44385702
0.14453536 0.34603070 0.48999243
0.49926079 0.44464576 0.66699606
0.36023147 0.29877267 0.55505741
0.45751416 0.43658049 0.89659449
0.61962887 0.72483682 0.01921950
0.42212926 0.78832606 0.13441551
0.30546889 0.84313997 0.43052955
0.32931479 0.62615376 0.48447338
0.62975062 0.81933526 0.50948807
0.31945314 0.57888877 0.73974227
0.40929953 0.78659127 0.79483893
0.68313604 0.92955567 0.00592841
0.84355922 0.21818731 0.07834076
0.66984370 0.03508034 0.19972758
0.91255858 0.15606064 0.28610074
0.75098954 0.96898866 0.46277000
0.81341422 0.17473257 0.52078062
0.51816681 0.98325342 0.78629017
0.79617069 0.05542415 0.98449243
0.68615026 0.33999454 0.05170449
0.92265116 0.50777339 0.20214813
0.78683566 0.47545061 0.37944926
0.64903641 0.32891164 0.54409674
0.85238941 0.51348514 0.58591008
0.64700792 0.33295962 0.81745406
0.79227934 0.44950577 0.89961628
0.54335442 0.61787152 0.83216658
0.83901701 0.79363973 0.04527330
0.67468550 0.66275667 0.35123562
0.77299952 0.84046224 0.26448624
0.66196554 0.62954787 0.61921662
0.84138887 0.78720221 0.45460616
0.64392296 0.81898548 0.79098376
0.85093973 0.82223777 0.84476578
0.09522176 0.10759407 0.14765203
0.12274961 0.29440679 0.14986704
0.26240738 0.16913412 0.08067379
0.13823863 0.08247093 0.34231426
0.28547876 0.12993159 0.43209780
0.12513415 0.24828185 0.42190344
0.25870190 0.22650395 0.27216023
0.08013289 0.18321102 0.61119500
0.26205557 0.08627831 0.61785456
0.98170943 0.23736738 0.79933430
0.37963241 0.29450101 0.42357637
0.98089187 0.06263388 0.70974963
0.24282682 0.06143460 0.90190689
0.11926934 0.20058311 0.96648282
0.18256292 0.18583772 0.77399232
0.07658609 0.53298888 0.96972763
0.17997628 0.45674201 0.11038830
0.05449207 0.37433201 0.56246961
0.19623199 0.42923155 0.42317366
0.08398984 0.55442604 0.39881690
0.21657086 0.56110202 0.28421366
0.06623262 0.44479036 0.74840235
0.23472591 0.28515277 0.57818663
0.17959536 0.41575906 0.88482363
0.22436576 0.58771875 0.46428624
0.36288719 0.37755576 0.85749513
0.21296131 0.57390234 0.80701046
0.93821489 0.67629585 0.95360997
0.27589598 0.45632918 0.68687043
0.19131496 0.87541165 0.96903929
0.32344490 0.84437060 0.17523340
0.01538957 0.96696715 0.08170696
0.26608663 0.98777763 0.09454965
0.20916206 0.83583280 0.35884596
0.10951692 0.92462012 0.26844585
0.49217013 0.84444514 0.21711837
0.06457188 0.70623153 0.49428456
0.18469710 0.77692710 0.60732773
0.03117732 0.89427211 0.62612990
0.07813193 0.88383292 0.44651723
0.03156101 0.73810662 0.69229638
0.10798912 0.75554978 0.84855446
0.05996816 0.94268319 0.83166590
0.22174734 0.89016064 0.75946211
0.51892511 0.18427500 0.00546249
0.63081757 0.12954457 0.14095808
0.54196804 0.43465348 0.24429917
0.58901110 0.31028458 0.12126860
0.50462476 0.00788177 0.29538579
0.65001259 0.07116460 0.33428809
0.42734858 0.16000845 0.23806527
0.55933478 0.22179194 0.31298372
0.45680170 0.09739565 0.46604394
0.52616696 0.06754432 0.68841316
0.38230948 0.19948143 0.61462433
0.56244638 0.23833864 0.57956564
0.48069067 0.19154038 0.82816755
0.52817774 0.04265114 0.89986258
0.39493714 0.10355596 0.95910657
0.64479534 0.23300283 0.75085551
0.45349098 0.39032313 0.01940921
0.45118559 0.53661466 0.14175021
0.41827783 0.69145582 0.20981398
0.62302670 0.66134896 0.90565437
0.56699211 0.43191096 0.41796495
0.41305613 0.57211172 0.41440660
0.56514191 0.60955875 0.31771728
0.42133455 0.37092611 0.62137370
0.60701040 0.40004809 0.63726099
0.50240387 0.52521251 0.57196972
0.62037368 0.62051247 0.48706326
0.53867278 0.38820878 0.81364466
0.49511062 0.54378023 0.92181262
0.43100122 0.51933776 0.75329266
0.60205674 0.57968034 0.71979257
0.60019351 0.64735947 0.12149152
0.50351514 0.77038759 0.03509806
0.62402903 0.83714856 0.92734383
0.32964706 0.77570890 0.01020174
0.54408154 0.82993365 0.42527610
0.38104437 0.90850287 0.37897577
0.62332743 0.94024283 0.12689927
0.33944470 0.73712586 0.45086203
0.72395585 0.75517073 0.45677065
0.27938972 0.91005650 0.54057317
0.65848762 0.92677347 0.52617771
0.33629466 0.62111586 0.61641490
0.50859939 0.72483640 0.77889172
0.36271495 0.79836850 0.67382413
0.43708745 0.90009102 0.81201048
0.70367585 0.01968215 0.91909305
0.79592582 0.16617607 0.97536044
0.77265161 0.29805493 0.11863360
0.94842791 0.23002679 0.02886253
0.84471219 0.14684227 0.18511758
0.96624204 0.05403582 0.29144292
0.86862180 0.17953642 0.40444593
0.97084485 0.25057226 0.25737720
0.76909947 0.06801623 0.52175957
0.88829326 0.19570514 0.61576010
0.73426749 0.25565628 0.52658012
0.96051897 0.55168330 0.61270476
0.60101182 0.91252671 0.73444300
0.90911757 0.02905964 0.97140477
0.66255617 0.28903902 0.93660901
0.84914862 0.34170635 0.91634059
0.71611446 0.44466437 0.01952990
0.01050712 0.42767057 0.16400134
0.89688909 0.53463226 0.08007570
0.91667380 0.48899051 0.86340627
0.68502227 0.39194002 0.29407329
0.85018331 0.43969465 0.27069846
0.74741846 0.57925920 0.33212234
0.96062188 0.59259410 0.27823030
0.72988255 0.42629208 0.48867023
0.88121572 0.40837172 0.64672311
0.76678633 0.58799826 0.62004114
0.87186706 0.51109339 0.45212762
0.72117162 0.41966621 0.79941361
0.03440493 0.36267539 0.96296676
0.78058988 0.56729601 0.91467241
0.05412123 0.61773866 0.79585968
0.73767479 0.72795737 0.04545164
0.91515578 0.73833580 0.13755660
0.76318624 0.01680682 0.10589069
0.91979376 0.83686817 0.95401684
0.69129584 0.75598971 0.26983764
0.03845590 0.73920299 0.30841097
0.74695385 0.94149683 0.32719333
0.81318945 0.86503113 0.14671886
0.86357398 0.80693753 0.32776539
0.89980411 0.69190724 0.46801816
0.63413051 0.75135078 0.62626816
0.83355123 0.89323446 0.50637937
0.75256782 0.80128182 0.76435576
0.88695742 0.71150635 0.81575253
0.77620305 0.87440828 0.95722178
0.88387510 0.91415690 0.76823770
KC3P opt. all (VASP)
1
14.397639 0.031978 0.308761
0.033876 14.240720 0.033473
0.264465 0.028537 12.203877
C Si O
13 65 138
Direct configuration= 31
-0.00552463 0.00609106 -0.00586673
0.06211343 0.02685826 0.90237468
0.17894704 0.68419038 0.09896712
0.25728771 0.64397824 0.05125988
0.17540620 0.54461747 0.38786226
0.12853648 0.88177438 0.36513825
0.13783760 0.77034965 0.12246204
0.06609977 0.70536276 0.77470229
0.48258164 0.13372644 0.92619667
0.37100678 0.37008639 0.22857620
0.31210997 0.69313320 0.95566413
0.33763753 0.68622158 0.84679318
0.60288620 0.41391690 0.31518853
0.15285589 0.19544878 0.09179239
0.07365282 0.04076664 0.25300278
0.20032332 0.17283737 0.36716395
0.98007754 0.17475987 0.68572311
0.19003536 0.17458533 0.64414065
0.98212395 0.95047868 0.72357527
0.14877448 0.12019323 0.87994310
0.08495715 0.43472009 0.04072971
0.20387999 0.56558600 0.14934435
0.05026900 0.33455664 0.25202673
-0.00666012 0.44455813 0.64962778
0.26815000 0.41245930 0.80791016
0.95346211 0.29671575 0.91694834
0.11099484 0.51693786 0.83806829
0.88801543 0.57285874 0.94943996
0.24030657 0.86897985 0.08861844
0.01572262 0.74990129 0.18066980
0.00348604 0.65254397 0.39854969
0.07769660 0.79566464 0.57177664
0.14908633 0.86279760 0.85524776
0.29804997 0.07480525 0.01461178
0.54463722 0.20530579 0.14837873
0.48890776 0.89789568 0.32879574
0.52411050 0.11421565 0.34634762
0.35580988 0.11513383 0.52981802
0.54839621 0.18220959 0.70535473
0.26498904 0.84455708 0.64863195
0.46103819 0.42286546 0.14648825
0.50706450 0.62205575 0.19146416
0.36852555 0.25749496 0.29020261
0.52138595 0.54764978 0.44425047
0.14483168 0.34688107 0.48995480
0.49909307 0.44510291 0.66689227
0.35996867 0.29868904 0.55475309
0.45806694 0.43669167 0.89709021
0.61994966 0.72451111 0.02068569
0.42202927 0.78814173 0.13507635
0.30549988 0.84370351 0.43004980
0.32822821 0.62659999 0.48426467
0.62982297 0.81892907 0.50917756
0.31994311 0.57869574 0.73924941
0.40926855 0.78737832 0.79433778
0.68167222 0.92815109 0.00439423
0.84353194 0.21853812 0.07814471
0.66956167 0.03534718 0.19858230
0.91297512 0.15625498 0.28619777
0.75107703 0.96847589 0.46255466
0.81372753 0.17424553 0.52065904
0.51820611 0.98337001 0.78703507
0.79578268 0.05542032 0.98507570
0.68565137 0.33993000 0.05150892
0.92288596 0.50783234 0.20225822
0.78675105 0.47471269 0.37929231
0.64968013 0.32893887 0.54427530
0.85276626 0.51457964 0.58594683
0.64710302 0.33315012 0.81714045
0.79280233 0.44907427 0.89933621
0.54422992 0.61852824 0.83266032
0.83918967 0.79403658 0.04545440
0.67465912 0.66158558 0.35127919
0.77309177 0.83953124 0.26501733
0.66112071 0.62997705 0.61899953
0.84162465 0.78663368 0.45471862
0.64435113 0.81896999 0.79198349
0.85034533 0.82286252 0.84594113
0.09593947 0.10717158 0.14829672
0.12269545 0.29511498 0.14919318
0.26223531 0.16903875 0.08006076
0.13848803 0.08205479 0.34375942
0.28576134 0.12966797 0.43195698
0.12563512 0.24799257 0.42357435
0.25860831 0.22601303 0.27250192
0.08008144 0.18323532 0.61158417
0.26200765 0.08596919 0.61754380
0.98144546 0.23715399 0.79932946
0.37971995 0.29429581 0.42320606
0.98050590 0.06216778 0.70953394
0.24272941 0.06143610 0.90132691
0.11890703 0.20037587 0.96675463
0.18275840 0.18512877 0.77398849
0.07588665 0.53312751 0.96911349
0.17969659 0.45766403 0.10973911
0.05519602 0.37535282 0.56270025
0.19654543 0.43017911 0.42263104
0.08386784 0.55420909 0.39806527
0.21689665 0.56175407 0.28391658
0.06558649 0.44591567 0.74807971
0.23514766 0.28532526 0.57804258
0.17830779 0.41575486 0.88442402
0.22338038 0.58762053 0.46397033
0.36293950 0.37822658 0.85975206
0.21325678 0.57422830 0.80700993
0.93803010 0.67618806 0.95184227
0.27646832 0.45555956 0.68790892
0.19123396 0.87478421 0.96884823
0.32411965 0.84483343 0.17565857
0.01396743 0.96630712 0.08153654
0.26580339 0.98751684 0.09373710
0.20864327 0.83677915 0.35829433
0.10881417 0.92458787 0.26790124
0.49267973 0.84350144 0.21764587
0.06495075 0.70687711 0.49314937
0.18474047 0.77701325 0.60739058
0.03142394 0.89482956 0.62665617
0.07876668 0.88469251 0.44500623
0.03164409 0.73805534 0.69296257
0.10842809 0.75595252 0.84836925
0.05961953 0.94251875 0.83232556
0.22144491 0.88986124 0.75866608
0.51832145 0.18431540 0.00596829
0.62954356 0.12965006 0.14118708
0.54149250 0.43521363 0.24326453
0.58861699 0.31000421 0.12168616
0.50519648 0.00733321 0.29469717
0.65035436 0.07079184 0.33379603
0.42706137 0.16002684 0.23628232
0.55819233 0.22132052 0.31201455
0.45653790 0.09727568 0.46574586
0.52594750 0.06737194 0.68890918
0.38228517 0.19944903 0.61500646
0.56240563 0.23856990 0.57992306
0.48117308 0.19188134 0.82854515
0.52850136 0.04264403 0.90021719
0.39559560 0.10253164 0.95931423
0.64507664 0.23324508 0.75037690
0.45563091 0.39011688 0.01921999
0.45156834 0.53689141 0.14056195
0.41819988 0.69103673 0.21055029
0.62383084 0.66272457 0.90594740
0.56680082 0.43395382 0.41764383
0.41269310 0.57236976 0.41513890
0.56491092 0.60880967 0.31759697
0.42138993 0.37083537 0.62087193
0.60682005 0.40060715 0.63703165
0.50219202 0.52639817 0.57283901
0.62021707 0.62054871 0.48714696
0.53879024 0.38867881 0.81352003
0.49600723 0.54404369 0.92194770
0.43030090 0.51879861 0.75412856
0.60229128 0.57997858 0.72009443
0.60057218 0.64693335 0.12216933
0.50326620 0.76925425 0.03490348
0.62475183 0.83842739 0.92932839
0.32922296 0.77708321 0.00935637
0.54364316 0.82985381 0.42553127
0.38143231 0.90964256 0.37838658
0.62321139 0.94013249 0.12624113
0.33843251 0.73769840 0.44995208
0.72422950 0.75463142 0.45652867
0.27975612 0.90976721 0.54067816
0.65830078 0.92650118 0.52567818
0.33533999 0.62111973 0.61614882
0.50863088 0.72521273 0.77981417
0.36320742 0.79865270 0.67351386
0.43733343 0.90001075 0.81297441
0.70353190 0.02001992 0.92002550
0.79597609 0.16619022 0.97613141
0.77190639 0.29788163 0.11865152
0.94859565 0.23017992 0.02935972
0.84534573 0.14716636 0.18532378
0.96670642 0.05447034 0.29227558
0.86858993 0.18006562 0.40419003
0.97199490 0.25059467 0.25789989
0.76996965 0.06712642 0.52174626
0.88875021 0.19572833 0.61533383
0.73402550 0.25444719 0.52625541
0.96026203 0.55221115 0.61204071
0.60072868 0.91210441 0.73511697
0.90841488 0.02903523 0.97063819
0.66223763 0.28931031 0.93630040
0.84877978 0.34053552 0.91739562
0.71561075 0.44459710 0.01935859
0.01006998 0.42749172 0.16336710
0.89676502 0.53487909 0.08002647
0.91557406 0.48786354 0.86385316
0.68419324 0.39280766 0.29397505
0.85027588 0.43966502 0.27041366
0.74770198 0.57863944 0.33199511
0.96058672 0.59301720 0.27842467
0.72919748 0.42485185 0.48853086
0.88137123 0.40972003 0.64777747
0.76633021 0.58867476 0.61952083
0.87100154 0.51071454 0.45285964
0.72218855 0.41925773 0.79830555
0.03380901 0.36313528 0.96259640
0.78018072 0.56738667 0.91391669
0.05449766 0.61683227 0.79664803
0.73800626 0.72821324 0.04572204
0.91570680 0.73853663 0.13687621
0.76350676 0.01673904 0.10699439
0.92021176 0.83704403 0.95429998
0.69149145 0.75481021 0.27004460
0.03958633 0.73907902 0.30734703
0.74700330 0.94031718 0.32771095
0.81253255 0.86521767 0.14680250
0.86373105 0.80629432 0.32732032
0.90056846 0.69169816 0.46753790
0.63404337 0.75112655 0.62623105
0.83364254 0.89257198 0.50628597
0.75244935 0.80124995 0.76458151
0.88546844 0.71070368 0.81802191
0.77715351 0.87438451 0.95625454
0.88358598 0.91303932 0.76748498
KC3P opt. all (VASP)
1
14.408680 0.036232 0.334919
0.038324 14.235422 0.026872
0.286474 0.022857 12.221945
C Si O
13 65 138
Direct configuration= 32
-0.00694592 0.00640290 -0.00645778
0.06127829 0.02724214 0.90288010
0.18113642 0.68312217 0.09948793
0.26020869 0.64453062 0.05101630
0.17554000 0.54379738 0.38729410
0.12976145 0.88329535 0.36220451
0.13958364 0.76781093 0.12169312
0.06592504 0.70483660 0.77591671
0.48267614 0.13384198 0.92754725
0.37135008 0.37029522 0.22815180
0.31256120 0.69404725 0.95581151
0.33772877 0.68716099 0.84630017
0.60302359 0.41525708 0.31397928
0.15223772 0.19571033 0.09239046
0.07454558 0.04096569 0.25442045
0.20027981 0.17255682 0.36866123
0.97960663 0.17431408 0.68544093
0.18985925 0.17432661 0.64424581
0.98211300 0.95019663 0.72454207
0.14852265 0.11920760 0.87993384
0.08413858 0.43498020 0.04020827
0.20451187 0.56437838 0.14969371
0.05063899 0.33546934 0.25259946
-0.00737573 0.44616853 0.64931597
0.26853925 0.41187069 0.80902899
0.95264736 0.29628537 0.91655676
0.11125792 0.51711891 0.83778016
0.88635728 0.57234741 0.94922421
0.24271813 0.86655618 0.08697147
0.01602112 0.75276898 0.18037112
0.00542724 0.65298840 0.39655418
0.07796397 0.79579726 0.57149308
0.14835939 0.86327457 0.85504772
0.29769615 0.07451002 0.01354519
0.54202028 0.20506630 0.15167092
0.48850275 0.89784077 0.32963024
0.52514801 0.11250538 0.34681348
0.35553749 0.11449627 0.53018124
0.54824328 0.18273116 0.70611307
0.26536514 0.84391506 0.64705620
0.46139169 0.42204158 0.14637528
0.50745413 0.62074704 0.19226245
0.36834324 0.25723597 0.28971327
0.52042678 0.54756263 0.44496936
0.14564483 0.34842929 0.48940521
0.49872860 0.44568034 0.66622116
0.36006372 0.29907633 0.55451922
0.45864187 0.43667901 0.89820362
0.62060415 0.72366427 0.02315846
0.42205965 0.78798332 0.13624273
0.30449776 0.84468249 0.43000042
0.32671965 0.62742942 0.48409426
0.62982126 0.81820736 0.50910470
0.32018060 0.57851591 0.73885504
0.40933946 0.78857475 0.79313009
0.67871993 0.92609960 0.00176644
0.84298629 0.21874070 0.07833780
0.66885083 0.03596834 0.19688405
0.91356883 0.15699097 0.28605959
0.75141599 0.96786928 0.46237073
0.81423783 0.17356926 0.52053960
0.51823444 0.98360935 0.78786926
0.79498589 0.05553105 0.98632604
0.68481616 0.33926394 0.05119098
0.92328993 0.50798871 0.20279832
0.78592257 0.47289520 0.37881904
0.65093760 0.32892678 0.54500445
0.85403893 0.51594204 0.58604596
0.64753780 0.33351621 0.81687101
0.79336224 0.44829642 0.89873555
0.54576829 0.61975747 0.83350039
0.83934176 0.79423242 0.04637323
0.67415456 0.65983459 0.35128808
0.77316112 0.83775425 0.26537587
0.65968962 0.63074330 0.61843127
0.84197151 0.78539365 0.45454148
0.64481436 0.81899595 0.79376491
0.84902540 0.82373278 0.84743800
0.09732178 0.10667691 0.14918565
0.12274379 0.29590009 0.14796014
0.26196106 0.16911731 0.07902223
0.13940329 0.08183098 0.34679548
0.28637119 0.12927646 0.43159505
0.12685167 0.24785112 0.42606290
0.25857254 0.22561296 0.27288117
0.08030891 0.18308092 0.61240139
0.26153137 0.08547207 0.61719947
0.98085345 0.23701024 0.79947425
0.37975914 0.29378394 0.42256322
0.97966207 0.06115306 0.70919043
0.24254070 0.06138126 0.90035605
0.11849871 0.20012447 0.96730807
0.18291425 0.18429452 0.77422329
0.07474049 0.53321949 0.96850989
0.17926400 0.45967015 0.10881791
0.05561816 0.37715303 0.56342556
0.19715952 0.43170228 0.42143350
0.08370215 0.55396629 0.39675692
0.21734505 0.56241131 0.28366042
0.06450645 0.44770427 0.74726813
0.23540864 0.28573646 0.57793911
0.17666325 0.41536057 0.88418350
0.22217926 0.58773438 0.46367738
0.36235740 0.37951103 0.86339725
0.21417131 0.57441360 0.80702971
0.93700070 0.67578265 0.94808170
0.27726471 0.45438009 0.68964819
0.19064055 0.87432916 0.96827075
0.32502081 0.84565044 0.17640188
0.01155046 0.96566842 0.08030448
0.26541806 0.98633623 0.09241463
0.20783088 0.83837059 0.35753297
0.10742043 0.92477246 0.26759112
0.49386298 0.84190997 0.21834072
0.06541460 0.70822825 0.49194761
0.18456057 0.77675151 0.60720641
0.03223985 0.89529517 0.62657423
0.07762953 0.88590934 0.44601549
0.03110403 0.73885018 0.69209802
0.10915356 0.75645068 0.84795794
0.05950556 0.94212136 0.83324729
0.22115603 0.89017536 0.75778075
0.51746767 0.18443411 0.00769835
0.62732990 0.12955649 0.14126777
0.54149936 0.43590325 0.24247965
0.58779393 0.30959859 0.12272116
0.50627410 0.00616082 0.29368007
0.65067843 0.07015040 0.33238875
0.42695250 0.16067875 0.23297120
0.55636121 0.22072389 0.31011727
0.45632012 0.09694182 0.46508839
0.52568853 0.06697852 0.68959497
0.38251957 0.19956319 0.61555360
0.56242878 0.23887967 0.58049784
0.48183936 0.19225794 0.82875637
0.52942944 0.04276883 0.90076995
0.39665038 0.10094043 0.95949401
0.64543917 0.23350774 0.74922038
0.45910714 0.38998324 0.01903275
0.45211542 0.53688522 0.13860175
0.41800035 0.69033476 0.21159556
0.62514422 0.66543272 0.90612699
0.56635726 0.43729953 0.41687361
0.41203942 0.57283580 0.41619267
0.56447892 0.60791429 0.31747788
0.42148716 0.37060259 0.61993077
0.60645263 0.40150236 0.63665817
0.50163117 0.52830398 0.57392583
0.61996364 0.62064267 0.48696078
0.53870577 0.38950116 0.81269340
0.49752929 0.54483917 0.92208994
0.42917886 0.51782941 0.75539491
0.60286903 0.58082765 0.72089035
0.60114713 0.64630111 0.12320111
0.50321126 0.76724975 0.03459584
0.62533729 0.84093144 0.93223003
0.32919311 0.77916803 0.00757620
0.54333274 0.82953694 0.42612961
0.38320484 0.91150203 0.37683049
0.62330799 0.93985591 0.12469642
0.33683197 0.73820495 0.44855095
0.72475996 0.75377776 0.45645118
0.28045578 0.90936211 0.54034320
0.65797879 0.92600329 0.52513424
0.33369490 0.62120629 0.61560397
0.50902650 0.72613811 0.78166017
0.36437054 0.79910891 0.67280438
0.43761907 0.90012431 0.81462480
0.70363746 0.02038009 0.92145419
0.79584347 0.16614562 0.97697990
0.77068778 0.29771959 0.11903077
0.94877201 0.23028205 0.03005362
0.84639204 0.14796232 0.18577011
0.96715171 0.05510913 0.29385957
0.86833258 0.18084152 0.40396306
0.97429403 0.25093436 0.25862934
0.77155563 0.06595656 0.52175501
0.88936831 0.19552072 0.61466356
0.73384122 0.25222507 0.52597997
0.96016134 0.55301170 0.61123501
0.60042478 0.91128045 0.73680971
0.90701873 0.02897738 0.96888748
0.66162219 0.28986168 0.93609314
0.84834037 0.33878180 0.91869350
0.71491001 0.44428949 0.01875122
0.00954505 0.42743452 0.16235384
0.89646216 0.53580493 0.07983698
0.91351373 0.48599577 0.86497516
0.68316551 0.39420853 0.29385120
0.85054331 0.43956754 0.26988173
0.74792539 0.57756152 0.33189136
0.96030341 0.59359919 0.27852889
0.72782814 0.42204082 0.48813881
0.88155712 0.41206256 0.64913848
0.76546716 0.58986687 0.61874034
0.86982358 0.51014623 0.45462565
0.72368868 0.41814865 0.79665508
0.03294557 0.36382849 0.96185396
0.77951773 0.56769479 0.91307699
0.05507261 0.61711974 0.79697382
0.73872973 0.72898394 0.04608328
0.91693197 0.73866875 0.13523917
0.76385601 0.01710813 0.10942767
0.92145404 0.83673409 0.95472715
0.69169147 0.75298136 0.27028185
0.04103267 0.73877859 0.30541587
0.74711951 0.93812866 0.32859248
0.81110564 0.86579231 0.14730158
0.86417234 0.80529216 0.32624253
0.90185197 0.69132965 0.46724533
0.63360392 0.75050096 0.62614608
0.83398639 0.89135434 0.50657231
0.75225454 0.80120315 0.76537147
0.88317965 0.70977416 0.82255578
0.77878023 0.87456194 0.95485907
0.88336686 0.91122944 0.76604602
KC3P opt. all (VASP)
1
14.415957 0.039035 0.352160
0.041255 14.231930 0.022521
0.300980 0.019113 12.233853
C Si O
13 65 138
Direct configuration= 33
-0.00788146 0.00660862 -0.00684467
0.06072769 0.02749553 0.90321403
0.18257805 0.68241759 0.09982725
0.26213257 0.64489419 0.05085212
0.17562886 0.54325651 0.38691970
0.13057078 0.88429713 0.36027257
0.14073488 0.76613656 0.12118372
0.06580888 0.70449005 0.77671600
0.48273701 0.13391849 0.92843602
0.37157655 0.37043272 0.22787208
0.31285805 0.69464986 0.95590820
0.33778914 0.68778022 0.84597591
0.60311498 0.41614033 0.31318374
0.15182994 0.19588304 0.09278503
0.07513211 0.04109714 0.25535228
0.20024974 0.17237225 0.36964660
0.97929686 0.17402017 0.68525572
0.18974321 0.17415609 0.64431518
0.98210490 0.95001092 0.72517826
0.14835702 0.11855780 0.87992775
0.08359993 0.43515171 0.03986633
0.20492794 0.56358214 0.14992230
0.05088191 0.33607118 0.25297620
-0.00784706 0.44723036 0.64911234
0.26879463 0.41148283 0.80976457
0.95211124 0.29600166 0.91630003
0.11143143 0.51723815 0.83759024
0.88526554 0.57201054 0.94908435
0.24430853 0.86495731 0.08588330
0.01621740 0.75465957 0.18017517
0.00670759 0.65328052 0.39523832
0.07814031 0.79588456 0.57130613
0.14788072 0.86358913 0.85491727
0.29746425 0.07431516 0.01284363
0.54029356 0.20490978 0.15384118
0.48823520 0.89780487 0.33018000
0.52583122 0.11137769 0.34711801
0.35535787 0.11407606 0.53042045
0.54814170 0.18307528 0.70661256
0.26561454 0.84349128 0.64601839
0.46162479 0.42149828 0.14630014
0.50771022 0.61988432 0.19278681
0.36822371 0.25706512 0.28939138
0.51979437 0.54750555 0.44544379
0.14618059 0.34944977 0.48904293
0.49848910 0.44606095 0.66578020
0.36012646 0.29933160 0.55436532
0.45901942 0.43667084 0.89893558
0.62103294 0.72310647 0.02478464
0.42207854 0.78787918 0.13701026
0.30383761 0.84532813 0.42996968
0.32572610 0.62797652 0.48398452
0.62982035 0.81773149 0.50905649
0.32033744 0.57839719 0.73859510
0.40938710 0.78936324 0.79233560
0.67677859 0.92474688 0.00004040
0.84262669 0.21887442 0.07846571
0.66838421 0.03637756 0.19576761
0.91395982 0.15747607 0.28596809
0.75163954 0.96746921 0.46224899
0.81457418 0.17312326 0.52046004
0.51825222 0.98376737 0.78841831
0.79445986 0.05560454 0.98715008
0.68426655 0.33882487 0.05098267
0.92355541 0.50809188 0.20315327
0.78537779 0.47169693 0.37850808
0.65176505 0.32891876 0.54548257
0.85487673 0.51684008 0.58610991
0.64782434 0.33375743 0.81669321
0.79373175 0.44778329 0.89833918
0.54678036 0.62056786 0.83405155
0.83944098 0.79436175 0.04697780
0.67382262 0.65868023 0.35129400
0.77320681 0.83658272 0.26561109
0.65874750 0.63124863 0.61805955
0.84220038 0.78457595 0.45442397
0.64511767 0.81901345 0.79493667
0.84815443 0.82430721 0.84842529
0.09823140 0.10635073 0.14976857
0.12277668 0.29641739 0.14714886
0.26178145 0.16916888 0.07833915
0.14000312 0.08168406 0.34879223
0.28677328 0.12901812 0.43135585
0.12765047 0.24775829 0.42769894
0.25854869 0.22534929 0.27313067
0.08045794 0.18297929 0.61293885
0.26121815 0.08514430 0.61697335
0.98046344 0.23691562 0.79957031
0.37978569 0.29344627 0.42213990
0.97910687 0.06048410 0.70896518
0.24241739 0.06134488 0.89971735
0.11822930 0.19995894 0.96767278
0.18301684 0.18374451 0.77437730
0.07398621 0.53328019 0.96811427
0.17897958 0.46099266 0.10821297
0.05589508 0.37834006 0.56390297
0.19756482 0.43270609 0.42064506
0.08359437 0.55380589 0.39589601
0.21764049 0.56284449 0.28349144
0.06379555 0.44888353 0.74673617
0.23558054 0.28600750 0.57787079
0.17558048 0.41510086 0.88402737
0.22138847 0.58780960 0.46348630
0.36197015 0.38035898 0.86579753
0.21477355 0.57453561 0.80704151
0.93632654 0.67551455 0.94560806
0.27778774 0.45360275 0.69079131
0.19025040 0.87402910 0.96789135
0.32561341 0.84618914 0.17689011
0.00996000 0.96524744 0.07949677
0.26516584 0.98555754 0.09154439
0.20729625 0.83941982 0.35703361
0.10650279 0.92489435 0.26738904
0.49464192 0.84086063 0.21879580
0.06572100 0.70911867 0.49115655
0.18444232 0.77657892 0.60708535
0.03277719 0.89560197 0.62651933
0.07687935 0.88671210 0.44668173
0.03074903 0.73937411 0.69153007
0.10963165 0.75677888 0.84768641
0.05942968 0.94185962 0.83385391
0.22096659 0.89038228 0.75719860
0.51690364 0.18451300 0.00883819
0.62587192 0.12949524 0.14132393
0.54150450 0.43635772 0.24196334
0.58725092 0.30933159 0.12340333
0.50698507 0.00538736 0.29300876
0.65089340 0.06972705 0.33146189
0.42688394 0.16110771 0.23079244
0.55515724 0.22033037 0.30887097
0.45617741 0.09672157 0.46465588
0.52551737 0.06671936 0.69004653
0.38267339 0.19963856 0.61591339
0.56244339 0.23908406 0.58087620
0.48227788 0.19250617 0.82889458
0.53004010 0.04285108 0.90113248
0.39734522 0.09989116 0.95961028
0.64567902 0.23368054 0.74845883
0.46139679 0.38989440 0.01890462
0.45247767 0.53688050 0.13731093
0.41786805 0.68987226 0.21228350
0.62600847 0.66721806 0.90624433
0.56606520 0.43950530 0.41636853
0.41160777 0.57314347 0.41688727
0.56419470 0.60732401 0.31739978
0.42155217 0.37044885 0.61931114
0.60621084 0.40209256 0.63641322
0.50126031 0.52956092 0.57464257
0.61979690 0.62070462 0.48683864
0.53865078 0.39004315 0.81214979
0.49853140 0.54536339 0.92218171
0.42843884 0.51719096 0.75622955
0.60324856 0.58138756 0.72141366
0.60152490 0.64588443 0.12387912
0.50317580 0.76592807 0.03439274
0.62571948 0.84258308 0.93413978
0.32917477 0.78054213 0.00640542
0.54312777 0.82932823 0.42652371
0.38437336 0.91272725 0.37580458
0.62337320 0.93967312 0.12367957
0.33577914 0.73853887 0.44763125
0.72510958 0.75321480 0.45639913
0.28091699 0.90909480 0.54012163
0.65776738 0.92567493 0.52477653
0.33261197 0.62126353 0.61524772
0.50928503 0.72674865 0.78287486
0.36513718 0.79940929 0.67233599
0.43780554 0.90019957 0.81571061
0.70370549 0.02061791 0.92239443
0.79575529 0.16611646 0.97753848
0.76988487 0.29761310 0.11928201
0.94888745 0.23034954 0.03051009
0.84708053 0.14848703 0.18606268
0.96744328 0.05553063 0.29490164
0.86816315 0.18135307 0.40381432
0.97580743 0.25115808 0.25910632
0.77260040 0.06518493 0.52175812
0.88977609 0.19538353 0.61422150
0.73372060 0.25075994 0.52579815
0.96009566 0.55353932 0.61070518
0.60022314 0.91073771 0.73792387
0.90610097 0.02893904 0.96773721
0.66121695 0.29022527 0.93595779
0.84805007 0.33762597 0.91954766
0.71444917 0.44408665 0.01835235
0.00920035 0.42739664 0.16168770
0.89626269 0.53641536 0.07971302
0.91215608 0.48476500 0.86571578
0.68248848 0.39513232 0.29377163
0.85071998 0.43950306 0.26953125
0.74807286 0.57685075 0.33182238
0.96011659 0.59398300 0.27859809
0.72692728 0.42018762 0.48788169
0.88167770 0.41360736 0.65003478
0.76489928 0.59065281 0.61822831
0.86904615 0.50977224 0.45578935
0.72467854 0.41741668 0.79556636
0.03237749 0.36428551 0.96136680
0.77908186 0.56789784 0.91252539
0.05545089 0.61730925 0.79718754
0.73920569 0.72949204 0.04632028
0.91774046 0.73875518 0.13416012
0.76408355 0.01735206 0.11102872
0.92227184 0.83652962 0.95500643
0.69182336 0.75177558 0.27043705
0.04198720 0.73857971 0.30414279
0.74719564 0.93668592 0.32917168
0.81016527 0.86617159 0.14763224
0.86446425 0.80463103 0.32553222
0.90269765 0.69108636 0.46705085
0.63331472 0.75008857 0.62609055
0.83421283 0.89055154 0.50675983
0.75212548 0.80117254 0.76589161
0.88166796 0.70916296 0.82554252
0.77985293 0.87467823 0.95393847
0.88322435 0.91003581 0.76509865
KC3P opt. all (VASP)
1
14.426992 0.043183 0.380279
0.045414 14.233395 0.022835
0.324735 0.019382 12.247880
C Si O
13 65 138
Direct configuration= 34
-0.00953178 0.00644063 -0.00608435
0.06006810 0.02771179 0.90333040
0.18371563 0.68174056 0.10031782
0.26510232 0.64440415 0.04952518
0.17534280 0.54225254 0.38669307
0.12960819 0.88603136 0.35947053
0.14199928 0.76547650 0.12068125
0.06517676 0.70294145 0.77706102
0.48289490 0.13420434 0.93016940
0.37187407 0.37040900 0.22713097
0.31273411 0.69566847 0.95619351
0.33810203 0.68819371 0.84667888
0.59965472 0.41886912 0.31226115
0.15138625 0.19625755 0.09304735
0.07582922 0.04121929 0.25672852
0.20070509 0.17223893 0.37074865
0.97910117 0.17360737 0.68570936
0.18970955 0.17442120 0.64424055
0.98189320 0.95002518 0.72603867
0.14783681 0.11796711 0.88019933
0.08273549 0.43518607 0.03943630
0.20653788 0.56244073 0.15050085
0.05151971 0.33692668 0.25340110
-0.00753005 0.44869219 0.64920837
0.26929478 0.41093610 0.81137608
0.95205680 0.29557955 0.91663123
0.11208537 0.51762546 0.83737924
0.88387435 0.57152721 0.94923393
0.24681883 0.86288035 0.08410402
0.01738869 0.75668323 0.17951208
0.00826303 0.65351796 0.39325762
0.07816627 0.79610127 0.57163273
0.14764296 0.86461363 0.85442398
0.29700234 0.07398282 0.01207272
0.53818689 0.20447685 0.15651327
0.48853626 0.89735916 0.32992185
0.52749907 0.10939035 0.34769096
0.35517867 0.11365846 0.53063585
0.54822460 0.18364725 0.70721965
0.26573561 0.84295926 0.64591856
0.46207765 0.42123746 0.14601681
0.50731159 0.61916087 0.19363443
0.36788760 0.25685253 0.28860144
0.51929504 0.54779360 0.44591646
0.14658113 0.35075633 0.48847884
0.49792849 0.44619804 0.66510274
0.36061774 0.29945817 0.55410314
0.45949733 0.43701899 0.89974967
0.62161779 0.72205837 0.02699874
0.42308227 0.78751665 0.13832038
0.30358867 0.84698405 0.42908195
0.32469605 0.62843613 0.48383556
0.62980958 0.81712509 0.50921171
0.32016542 0.57844069 0.73885797
0.40955911 0.78990867 0.79153872
0.67538462 0.92504306 -0.00133013
0.84207338 0.21882402 0.07920900
0.66763891 0.03667710 0.19422830
0.91462922 0.15878989 0.28580049
0.75229149 0.96651420 0.46227991
0.81517761 0.17242016 0.52043612
0.51820797 0.98417914 0.78887318
0.79337302 0.05535171 0.98937932
0.68330578 0.33789911 0.05110057
0.92390526 0.50865209 0.20313684
0.78443307 0.46988042 0.37866504
0.65302808 0.32855687 0.54683832
0.85528806 0.51827506 0.58688091
0.64820740 0.33389741 0.81655987
0.79344701 0.44693232 0.89776786
0.54812883 0.62174255 0.83514257
0.83975401 0.79485138 0.04833123
0.67294198 0.65753560 0.35128416
0.77294159 0.83505798 0.26548544
0.65810917 0.63167399 0.61734539
0.84254112 0.78351594 0.45343958
0.64469728 0.81891970 0.79691749
0.84723031 0.82520720 0.84953068
0.09944786 0.10572703 0.15089299
0.12289264 0.29699339 0.14613172
0.26147753 0.16934626 0.07735265
0.14040717 0.08100329 0.35116315
0.28774697 0.12862826 0.43121620
0.12902154 0.24829985 0.42968470
0.25835329 0.22521364 0.27355929
0.08071380 0.18259103 0.61389156
0.26050501 0.08468992 0.61676410
0.97977761 0.23675911 0.79940994
0.37968224 0.29286104 0.42186792
0.97810684 0.06012909 0.70865213
0.24268632 0.06103642 0.89903292
0.11816236 0.19942265 0.96797372
0.18296228 0.18339524 0.77457439
0.07302011 0.53344910 0.96784304
0.17808651 0.46204319 0.10699411
0.05606336 0.37987377 0.56423111
0.19818311 0.43407406 0.41921611
0.08350257 0.55371460 0.39462994
0.21798632 0.56290942 0.28362167
0.06298130 0.45058105 0.74613245
0.23547454 0.28661917 0.57794265
0.17529054 0.41442740 0.88366434
0.22096986 0.58842397 0.46358409
0.36074662 0.38157296 0.86911362
0.21553138 0.57421148 0.80724687
0.93429361 0.67536060 0.94050806
0.27827307 0.45271712 0.69188424
0.18929858 0.87414116 0.96759351
0.32627414 0.84670110 0.17752275
0.00776047 0.96525002 0.07762878
0.26512084 0.98388075 0.09011816
0.20820549 0.84045548 0.35627416
0.10522933 0.92547069 0.26700000
0.49600729 0.83963883 0.21968356
0.06597164 0.71009537 0.49024103
0.18454556 0.77592405 0.60658280
0.03375467 0.89586192 0.62610005
0.07695926 0.88753669 0.44587142
0.03035959 0.73957365 0.69184803
0.10974693 0.75622737 0.84685134
0.05938944 0.94161873 0.83432095
0.22105775 0.89111543 0.75636829
0.51603498 0.18449993 0.01054497
0.62372364 0.12917783 0.14103790
0.54239763 0.43674708 0.24230219
0.58640333 0.30886354 0.12465316
0.50817610 0.00471347 0.29218557
0.65087525 0.06928765 0.32988260
0.42703598 0.16237109 0.22723880
0.55360729 0.21959189 0.30732158
0.45630758 0.09620577 0.46391442
0.52544252 0.06645750 0.69049846
0.38289510 0.19969458 0.61578340
0.56256384 0.23928744 0.58136061
0.48265810 0.19266522 0.82903644
0.53145967 0.04302353 0.90144152
0.39747249 0.09844243 0.95975100
0.64602834 0.23407457 0.74736175
0.46435309 0.38985184 0.01890087
0.45295577 0.53604585 0.13573355
0.41786260 0.68917391 0.21281126
0.62718877 0.67012511 0.90589740
0.56580126 0.44184670 0.41503574
0.41083752 0.57369069 0.41771028
0.56385453 0.60700139 0.31756361
0.42200612 0.37069586 0.61853826
0.60588543 0.40279743 0.63577770
0.50048984 0.53115358 0.57548611
0.61937724 0.62076209 0.48604812
0.53845788 0.39067918 0.81089251
0.49990738 0.54631789 0.92191704
0.42758022 0.51637091 0.75693113
0.60377560 0.58245164 0.72252999
0.60211884 0.64522088 0.12482800
0.50340318 0.76414063 0.03451536
0.62456482 0.84368646 0.93458404
0.32980301 0.78252690 0.00498099
0.54327749 0.82881597 0.42731433
0.38372665 0.91317647 0.37579783
0.62370178 0.93936476 0.12175485
0.33433080 0.73883981 0.44646308
0.72551847 0.75252853 0.45670639
0.28164003 0.90928513 0.53902393
0.65759853 0.92527067 0.52468331
0.33106199 0.62140599 0.61489466
0.51005140 0.72798195 0.78478249
0.36618860 0.80003448 0.67092230
0.43786368 0.90071913 0.81712103
0.70387875 0.02031055 0.92356550
0.79528029 0.16612560 0.97782485
0.76877488 0.29755330 0.11998704
0.94862478 0.23035939 0.03086507
0.84794643 0.14958215 0.18644299
0.96795589 0.05599667 0.29629003
0.86788027 0.18197588 0.40349291
0.97767643 0.25103562 0.25978366
0.77415438 0.06450197 0.52175146
0.89003194 0.19497914 0.61355514
0.73338326 0.24891051 0.52602205
0.96084618 0.55494585 0.61030439
0.60025912 0.90988701 0.74000599
0.90489145 0.02878697 0.96568078
0.66044028 0.29059730 0.93568950
0.84724008 0.33658821 0.92010984
0.71405171 0.44346306 0.01738301
0.00893938 0.42777562 0.16079601
0.89600826 0.53780420 0.07991352
0.91039757 0.48311269 0.86698446
0.68397703 0.39582489 0.29319789
0.85091138 0.43920335 0.26933881
0.74798276 0.57555459 0.33195166
0.95959886 0.59418472 0.27846947
0.72564448 0.41728283 0.48688612
0.88140556 0.41543873 0.65089507
0.76429747 0.59149778 0.61749128
0.86757672 0.50874266 0.45629542
0.72590366 0.41606222 0.79451261
0.03140445 0.36456286 0.96045523
0.77818553 0.56810765 0.91223936
0.05566807 0.61920592 0.79649772
0.73976548 0.73032616 0.04657426
0.91920034 0.73874175 0.13226551
0.76447033 0.01877595 0.11345127
0.92357640 0.83539074 0.95526340
0.69188156 0.75019742 0.27055501
0.04296561 0.73841194 0.30237473
0.74717774 0.93467809 0.33032244
0.80879064 0.86643881 0.14803374
0.86520324 0.80348014 0.32481580
0.90402751 0.69058571 0.46710085
0.63252480 0.74963860 0.62583797
0.83456581 0.88932239 0.50731067
0.75217230 0.80096275 0.76702407
0.88025768 0.70829660 0.83094600
0.78029971 0.87545023 0.95352251
0.88341831 0.90841642 0.76376711
KC3P opt. all (VASP)
1
14.431914 0.045033 0.392819
0.047269 14.234049 0.022976
0.335329 0.019503 12.254135
C Si O
13 65 138
Direct configuration= 35
-0.01026776 0.00636593 -0.00574397
0.05977404 0.02780830 0.90338290
0.18422231 0.68143851 0.10053521
0.26642678 0.64418527 0.04893107
0.17521562 0.54180489 0.38659241
0.12917958 0.88680479 0.35911422
0.14256320 0.76518201 0.12045615
0.06489501 0.70225099 0.77721536
0.48296398 0.13433177 0.93094140
0.37200719 0.37039839 0.22680053
0.31267855 0.69612270 0.95632073
0.33824091 0.68837804 0.84699171
0.59811301 0.42008636 0.31185365
0.15118829 0.19642460 0.09316465
0.07613886 0.04127367 0.25734088
0.20090723 0.17217942 0.37123912
0.97901369 0.17342332 0.68591164
0.18969457 0.17453943 0.64420734
0.98179823 0.95003156 0.72642217
0.14760486 0.11770378 0.88032084
0.08235057 0.43520150 0.03924561
0.20725506 0.56193155 0.15075695
0.05180353 0.33730807 0.25358973
-0.00738904 0.44934400 0.64925082
0.26951657 0.41069224 0.81209345
0.95203236 0.29539133 0.91677883
0.11237690 0.51779808 0.83728458
0.88325434 0.57131187 0.94930197
0.24793908 0.86195390 0.08330888
0.01791088 0.75758545 0.17921549
0.00895759 0.65362366 0.39237370
0.07817758 0.79619790 0.57177819
0.14753723 0.86507050 0.85420446
0.29679709 0.07383469 0.01172978
0.53724621 0.20428406 0.15770575
0.48867067 0.89716038 0.32980654
0.52824217 0.10850396 0.34794451
0.35509871 0.11347227 0.53073198
0.54826103 0.18390228 0.70749001
0.26578970 0.84272202 0.64587397
0.46227970 0.42112110 0.14589014
0.50713343 0.61883833 0.19401243
0.36773841 0.25675778 0.28824989
0.51907214 0.54792211 0.44612753
0.14675986 0.35133889 0.48822714
0.49767913 0.44625925 0.66480152
0.36083685 0.29951455 0.55398584
0.45970967 0.43717416 0.90011183
0.62187695 0.72159093 0.02798446
0.42352867 0.78735485 0.13890298
0.30347816 0.84772248 0.42868673
0.32423707 0.62864121 0.48377024
0.62980474 0.81685469 0.50928087
0.32008857 0.57846010 0.73897524
0.40963627 0.79015186 0.79118356
0.67476436 0.92517532 -0.00193924
0.84182627 0.21880161 0.07954068
0.66730785 0.03681077 0.19354334
0.91492749 0.15937565 0.28572514
0.75258212 0.96608827 0.46229303
0.81544663 0.17210657 0.52042486
0.51818787 0.98436276 0.78907585
0.79288710 0.05523909 0.99037348
0.68287766 0.33748643 0.05115407
0.92406110 0.50890185 0.20312916
0.78401219 0.46907054 0.37873593
0.65359000 0.32839532 0.54744099
0.85547063 0.51891488 0.58722394
0.64837819 0.33395978 0.81650008
0.79332064 0.44655290 0.89751366
0.54872882 0.62226618 0.83562720
0.83989247 0.79506966 0.04893382
0.67254969 0.65702531 0.35128068
0.77282368 0.83437811 0.26542975
0.65782516 0.63186374 0.61702790
0.84269382 0.78304323 0.45300073
0.64450852 0.81887793 0.79780032
0.84681757 0.82560863 0.85002402
0.09998922 0.10544876 0.15139266
0.12294498 0.29725023 0.14567849
0.26134279 0.16942540 0.07691350
0.14058560 0.08069966 0.35221892
0.28818104 0.12845430 0.43115301
0.12963103 0.24854116 0.43056791
0.25826592 0.22515318 0.27375042
0.08082718 0.18241787 0.61431571
0.26018742 0.08448740 0.61667161
0.97947211 0.23668942 0.79933920
0.37963640 0.29260009 0.42174687
0.97766146 0.05997091 0.70851370
0.24280670 0.06089884 0.89872775
0.11813239 0.19918352 0.96810785
0.18293787 0.18323950 0.77466224
0.07258975 0.53352454 0.96772320
0.17768927 0.46251175 0.10645204
0.05613791 0.38055764 0.56437710
0.19845950 0.43468398 0.41857892
0.08346258 0.55367392 0.39406605
0.21814033 0.56293832 0.28367933
0.06261866 0.45133810 0.74586432
0.23542717 0.28689194 0.57797477
0.17516168 0.41412714 0.88350292
0.22078316 0.58869798 0.46362807
0.36019881 0.38211443 0.87059206
0.21586899 0.57406685 0.80733759
0.93339137 0.67529224 0.93823824
0.27848867 0.45232214 0.69237062
0.18887462 0.87419126 0.96746180
0.32656807 0.84692930 0.17780390
0.00678162 0.96525146 0.07679887
0.26510203 0.98313306 0.08948288
0.20861110 0.84091718 0.35593492
0.10466203 0.92572785 0.26682798
0.49661527 0.83909384 0.22007765
0.06608387 0.71053086 0.48983294
0.18459202 0.77563203 0.60635883
0.03419054 0.89597771 0.62591229
0.07699535 0.88790438 0.44551037
0.03018578 0.73966268 0.69199007
0.10979898 0.75598143 0.84647922
0.05937120 0.94151132 0.83452904
0.22109888 0.89144234 0.75599832
0.51564665 0.18449420 0.01130617
0.62276653 0.12903657 0.14091266
0.54279535 0.43692058 0.24245223
0.58602476 0.30865493 0.12521079
0.50870754 0.00441283 0.29181766
0.65086837 0.06909173 0.32917909
0.42710615 0.16293445 0.22565561
0.55291779 0.21926279 0.30663296
0.45636620 0.09597576 0.46358399
0.52540888 0.06634074 0.69069986
0.38299399 0.19971953 0.61572527
0.56261714 0.23937811 0.58157627
0.48282742 0.19273609 0.82909924
0.53209203 0.04310025 0.90157775
0.39752930 0.09779642 0.95981357
0.64618475 0.23425023 0.74687267
0.46567053 0.38983248 0.01889621
0.45317008 0.53567361 0.13503040
0.41785988 0.68886251 0.21304636
0.62771464 0.67142124 0.90574164
0.56568431 0.44289079 0.41444227
0.41049359 0.57393479 0.41807769
0.56370286 0.60685757 0.31763694
0.42220894 0.37080595 0.61819350
0.60574078 0.40311178 0.63549492
0.50014567 0.53186386 0.57586265
0.61919079 0.62078778 0.48569640
0.53837274 0.39096282 0.81033262
0.50052064 0.54674334 0.92179773
0.42719719 0.51600535 0.75724453
0.60400952 0.58292605 0.72302674
0.60238292 0.64492492 0.12525009
0.50350466 0.76334356 0.03456976
0.62404980 0.84417862 0.93478311
0.33008375 0.78341186 0.00434580
0.54334371 0.82858753 0.42766638
0.38343840 0.91337686 0.37579548
0.62384963 0.93922723 0.12089712
0.33368617 0.73897420 0.44594416
0.72570055 0.75222246 0.45684285
0.28196301 0.90936991 0.53853421
0.65752340 0.92509042 0.52464196
0.33037150 0.62146971 0.61473895
0.51039139 0.72853178 0.78563149
0.36665809 0.80031313 0.67029148
0.43788851 0.90095079 0.81774926
0.70395515 0.02017347 0.92408699
0.79506841 0.16612974 0.97795291
0.76827972 0.29752678 0.12030223
0.94850747 0.23036381 0.03102347
0.84833189 0.15007036 0.18661152
0.96818327 0.05620441 0.29690799
0.86775436 0.18225364 0.40335001
0.97850886 0.25098077 0.26008350
0.77484698 0.06419722 0.52174692
0.89014649 0.19479878 0.61325805
0.73323300 0.24808588 0.52612214
0.96118075 0.55557294 0.61012508
0.60027375 0.90950766 0.74093349
0.90435396 0.02871933 0.96476593
0.66009432 0.29076330 0.93557077
0.84687885 0.33612556 0.92036110
0.71387536 0.44318504 0.01695161
0.00882368 0.42794465 0.16039905
0.89589456 0.53842353 0.08000308
0.90961320 0.48237613 0.86755140
0.68464072 0.39613353 0.29294079
0.85099686 0.43906967 0.26925289
0.74794268 0.57497662 0.33200935
0.95936820 0.59427474 0.27841269
0.72507390 0.41598773 0.48644395
0.88128343 0.41625539 0.65127857
0.76402970 0.59187464 0.61716357
0.86692166 0.50828375 0.45652235
0.72645055 0.41545810 0.79404197
0.03097145 0.36468666 0.96005014
0.77778628 0.56820133 0.91211285
0.05576511 0.62005165 0.79619019
0.74001465 0.73069803 0.04668683
0.91985229 0.73873559 0.13142004
0.76464075 0.01941082 0.11453003
0.92415772 0.83488273 0.95537656
0.69190761 0.74949369 0.27060752
0.04340293 0.73833702 0.30158612
0.74716920 0.93378277 0.33083510
0.80817772 0.86655814 0.14821399
0.86553323 0.80296685 0.32449591
0.90462018 0.69036230 0.46712178
0.63217302 0.74943806 0.62572625
0.83472287 0.88877425 0.50755571
0.75219237 0.80086919 0.76752849
0.87962540 0.70791044 0.83335452
0.78049902 0.87579442 0.95333675
0.88350592 0.90769430 0.76317377
KC3P opt. all (VASP)
1
14.428615 0.053263 0.426469
0.055328 14.240975 0.025855
0.363431 0.022064 12.268720
C Si O
13 65 138
Direct configuration= 36
-0.01244145 0.00691769 -0.00673825
0.05895646 0.02775243 0.90342816
0.18558149 0.68025227 0.10057862
0.26817791 0.64300495 0.04813701
0.17517643 0.54078587 0.38717393
0.12810035 0.88764430 0.36038416
0.14377153 0.76622834 0.12003295
0.06443932 0.70463285 0.77543823
0.48314160 0.13462153 0.93307769
0.37221008 0.37005738 0.22582487
0.31255364 0.69730533 0.95624773
0.33883326 0.68848725 0.84820104
0.59951889 0.42192306 0.31267212
0.15109560 0.19657419 0.09293286
0.07653195 0.04191005 0.25910850
0.20173386 0.17198860 0.37217572
0.97888610 0.17313807 0.68670950
0.18981774 0.17527811 0.64432160
0.98186052 0.94974688 0.72645638
0.14728854 0.11753133 0.88064972
0.08134326 0.43501556 0.03876873
0.20988994 0.56157648 0.15099433
0.05277048 0.33829432 0.25388909
-0.00677252 0.45076007 0.64926947
0.26985861 0.41039439 0.81335898
0.95201126 0.29495966 0.91762787
0.11312057 0.51820123 0.83721791
0.88189296 0.57066362 0.95003752
0.25029510 0.86050058 0.08100725
0.01935609 0.75882065 0.17761809
0.00989773 0.65376208 0.39086033
0.07798378 0.79599377 0.57293401
0.14771004 0.86543156 0.85337188
0.29614494 0.07322592 0.01152149
0.53559889 0.20394413 0.15976736
0.48906388 0.89641248 0.32953633
0.53078787 0.10673553 0.34881675
0.35519520 0.11328675 0.53095249
0.54851423 0.18425902 0.70786993
0.26567380 0.84253098 0.64605958
0.46291972 0.42099880 0.14549287
0.50627767 0.61836474 0.19451283
0.36739112 0.25673453 0.28714061
0.51845936 0.54907897 0.44670482
0.14661670 0.35258844 0.48795265
0.49710373 0.44618999 0.66440722
0.36153948 0.29926833 0.55368695
0.46025605 0.43799757 0.90017641
0.62263121 0.72064169 0.02948899
0.42527136 0.78693878 0.14036991
0.30343553 0.84877908 0.42719188
0.32346215 0.62923462 0.48362117
0.63001243 0.81642237 0.50969000
0.31998946 0.57870048 0.73935490
0.40991913 0.79034988 0.79071862
0.67490458 0.92720225 -0.00255352
0.84115969 0.21888799 0.08017232
0.66628762 0.03682546 0.19216484
0.91576768 0.16072904 0.28593578
0.75366520 0.96463998 0.46301046
0.81609521 0.17148809 0.52044742
0.51822786 0.98481548 0.78942771
0.79194175 0.05515514 0.99303550
0.68187521 0.33665225 0.05185812
0.92384226 0.50957476 0.20266826
0.78254506 0.46695038 0.37883676
0.65491309 0.32754473 0.54925689
0.85521191 0.52064839 0.58793896
0.64846354 0.33376283 0.81625908
0.79216640 0.44558772 0.89729328
0.55012066 0.62365836 0.83685997
0.84070855 0.79590152 0.04997483
0.67198737 0.65581955 0.35126511
0.77246548 0.83296576 0.26570118
0.65784328 0.63192369 0.61638918
0.84315345 0.78197973 0.45175226
0.64376017 0.81823889 0.80015540
0.84657218 0.82606991 0.85086700
0.10114367 0.10474414 0.15272188
0.12304509 0.29786089 0.14488210
0.26093898 0.16956216 0.07592596
0.14057591 0.07972032 0.35400987
0.28940195 0.12811450 0.43100175
0.13120430 0.24952751 0.43201599
0.25785622 0.22514564 0.27422797
0.08088810 0.18182129 0.61540419
0.25938671 0.08419948 0.61646202
0.97870064 0.23650454 0.79900617
0.37939578 0.29197074 0.42163228
0.97647441 0.06014318 0.70833118
0.24314511 0.06046499 0.89814134
0.11821183 0.19837730 0.96829135
0.18267042 0.18323352 0.77478829
0.07180656 0.53382609 0.96718074
0.17631679 0.46248155 0.10480271
0.05651204 0.38182774 0.56396169
0.19894607 0.43602682 0.41693186
0.08340180 0.55368452 0.39282717
0.21852137 0.56245270 0.28399118
0.06248154 0.45332000 0.74621850
0.23523735 0.28775872 0.57822659
0.17556043 0.41337093 0.88314687
0.22039347 0.58935987 0.46358068
0.35920345 0.38326942 0.87440202
0.21598153 0.57338517 0.80795535
0.93042217 0.67530998 0.93197392
0.27867515 0.45147890 0.69332176
0.18762482 0.87463849 0.96763259
0.32760402 0.84678561 0.17817055
0.00497755 0.96473132 0.07681117
0.26552225 0.98129143 0.08767050
0.20934206 0.84250453 0.35483816
0.10348255 0.92651543 0.26601500
0.49822292 0.83794204 0.22092241
0.06622502 0.71127434 0.48883133
0.18520220 0.77487415 0.60570753
0.03507425 0.89662940 0.62582092
0.07783678 0.88857629 0.44323701
0.02980482 0.73940686 0.69328054
0.10972815 0.75527810 0.84543388
0.05901245 0.94176734 0.83454269
0.22149394 0.89251319 0.75520477
0.51445652 0.18421314 0.01248705
0.62064125 0.12832539 0.14025721
0.54199232 0.43768960 0.24066153
0.58500714 0.30807413 0.12669020
0.50983869 0.00387329 0.29103533
0.65066183 0.06883859 0.32754757
0.42701479 0.16484867 0.22151454
0.55151538 0.21785512 0.30582772
0.45680970 0.09522646 0.46279445
0.52552829 0.06641351 0.69091346
0.38307174 0.19957782 0.61484422
0.56275732 0.23947812 0.58209759
0.48294792 0.19279346 0.82951281
0.53391929 0.04344832 0.90175061
0.39723463 0.09647382 0.95981014
0.64665922 0.23497900 0.74598760
0.46833971 0.38984377 0.01873195
0.45393477 0.53470899 0.13411304
0.41793673 0.68815489 0.21321518
0.62886824 0.67452529 0.90504755
0.56519650 0.44450347 0.41310288
0.40999201 0.57438532 0.41861125
0.56317070 0.60702790 0.31785155
0.42284487 0.37134784 0.61732411
0.60536442 0.40377538 0.63447882
0.49925194 0.53320839 0.57657363
0.61852841 0.62079464 0.48451227
0.53803862 0.39144188 0.80897787
0.50169912 0.54760623 0.92125930
0.42651480 0.51533113 0.75753086
0.60456605 0.58420995 0.72418049
0.60273911 0.64380951 0.12663751
0.50388426 0.76169565 0.03549237
0.62133648 0.84392959 0.93320043
0.33107841 0.78537445 0.00326583
0.54363964 0.82801402 0.42832247
0.38227165 0.91308649 0.37612397
0.62433743 0.93911498 0.11903422
0.33229137 0.73946170 0.44488870
0.72596383 0.75166318 0.45737569
0.28242354 0.90994660 0.53808819
0.65760945 0.92480535 0.52490705
0.32881791 0.62155854 0.61516319
0.51141362 0.73013000 0.78765381
0.36772274 0.80109746 0.66856711
0.43756868 0.90164909 0.81887962
0.70416628 0.01966641 0.92505674
0.79430687 0.16599710 0.97821539
0.76724322 0.29733622 0.12116448
0.94777606 0.23023585 0.03119093
0.84912483 0.15134135 0.18718047
0.96875631 0.05684676 0.29802604
0.86752375 0.18283836 0.40272122
0.98022794 0.25056440 0.26071059
0.77631344 0.06335257 0.52147965
0.89042972 0.19420224 0.61284085
0.73277615 0.24633488 0.52693445
0.96248814 0.55752881 0.60994887
0.60040263 0.90903221 0.74313522
0.90317274 0.02845923 0.96248256
0.65899382 0.29081446 0.93528109
0.84596497 0.33543257 0.92032892
0.71357697 0.44199949 0.01567971
0.00881495 0.42866719 0.15954035
0.89569157 0.54030550 0.08053793
0.90824478 0.48103575 0.86894850
0.68346570 0.39780441 0.29295895
0.85152439 0.43874365 0.26922307
0.74717807 0.57393319 0.33248146
0.95884037 0.59432807 0.27827208
0.72382449 0.41288825 0.48521610
0.88091259 0.41784293 0.65187322
0.76369107 0.59242001 0.61642689
0.86501298 0.50670477 0.45645189
0.72745408 0.41394669 0.79335114
0.03011039 0.36481952 0.95911077
0.77658772 0.56802429 0.91222040
0.05554761 0.61853157 0.79585998
0.74027277 0.73149669 0.04696525
0.92196500 0.73879842 0.12960472
0.76513383 0.02177992 0.11732658
0.92488231 0.83328339 0.95559143
0.69186755 0.74816088 0.27057857
0.04419746 0.73836457 0.29997132
0.74694673 0.93183760 0.33224838
0.80692735 0.86661350 0.14842789
0.86623345 0.80170524 0.32354561
0.90596817 0.68982657 0.46723097
0.63100034 0.74922248 0.62520407
0.83504620 0.88737378 0.50810680
0.75203018 0.80052188 0.76911276
0.87873791 0.70716935 0.83919966
0.77969116 0.87718149 0.95425501
0.88404521 0.90615661 0.76198868
KC3P opt. all (VASP)
1
14.427835 0.055209 0.434426
0.057234 14.242613 0.026536
0.370076 0.022669 12.272169
C Si O
13 65 138
Direct configuration= 37
-0.01295522 0.00704843 -0.00697172
0.05876306 0.02773934 0.90343939
0.18590312 0.67997171 0.10058805
0.26859263 0.64272578 0.04794838
0.17516703 0.54054501 0.38731136
0.12784439 0.88784281 0.36068478
0.14405740 0.76647549 0.11993215
0.06433203 0.70519593 0.77501865
0.48318261 0.13468991 0.93358215
0.37225856 0.36997680 0.22559431
0.31252398 0.69758487 0.95623051
0.33897281 0.68851294 0.84848629
0.59985082 0.42235694 0.31286444
0.15107376 0.19660957 0.09287816
0.07662405 0.04206034 0.25952573
0.20192899 0.17194335 0.37239642
0.97885559 0.17307064 0.68689805
0.18984672 0.17545268 0.64434847
0.98187527 0.94967959 0.72646444
0.14721359 0.11749060 0.88072762
0.08110524 0.43497177 0.03865676
0.21051312 0.56149220 0.15104870
0.05299893 0.33852727 0.25395912
-0.00662689 0.45109467 0.64927341
0.26993898 0.41032390 0.81365769
0.95200594 0.29485760 0.91782845
0.11329645 0.51829641 0.83720166
0.88157070 0.57051056 0.95021217
0.25085361 0.86015687 0.08046215
0.01969849 0.75911246 0.17723978
0.01012077 0.65379473 0.39050226
0.07793744 0.79594550 0.57320714
0.14775125 0.86551690 0.85317510
0.29599085 0.07308214 0.01147275
0.53520835 0.20386393 0.16025540
0.48915711 0.89623567 0.32947229
0.53138986 0.10631718 0.34902121
0.35521794 0.11324288 0.53100452
0.54857391 0.18434328 0.70795948
0.26564632 0.84248584 0.64610351
0.46307130 0.42096983 0.14539862
0.50607509 0.61825290 0.19463160
0.36730948 0.25672913 0.28687883
0.51831401 0.54935245 0.44684152
0.14658280 0.35288380 0.48788785
0.49696781 0.44617371 0.66431446
0.36170585 0.29921005 0.55361591
0.46038515 0.43819211 0.90019127
0.62280906 0.72041718 0.02984391
0.42568296 0.78684015 0.14071528
0.30342599 0.84902887 0.42683877
0.32327885 0.62937498 0.48358643
0.63006142 0.81632015 0.50978652
0.31996582 0.57875730 0.73944463
0.40998622 0.79039666 0.79060860
0.67493776 0.92768132 -0.00269880
0.84100172 0.21890847 0.08032195
0.66604692 0.03682912 0.19183991
0.91596614 0.16104879 0.28598492
0.75392125 0.96429750 0.46317929
0.81624869 0.17134183 0.52045236
0.51823710 0.98492246 0.78951077
0.79171694 0.05513532 0.99366489
0.68163789 0.33645520 0.05202511
0.92379062 0.50973385 0.20255951
0.78219826 0.46644948 0.37886164
0.65522534 0.32734344 0.54968499
0.85515016 0.52105811 0.58810792
0.64848387 0.33371628 0.81620211
0.79189360 0.44535976 0.89724203
0.55044914 0.62398717 0.83715017
0.84090100 0.79609798 0.05022014
0.67185452 0.65553465 0.35126185
0.77238081 0.83263199 0.26576560
0.65784785 0.63193788 0.61623830
0.84326287 0.78172836 0.45145713
0.64358217 0.81808786 0.80071218
0.84651369 0.82617893 0.85106625
0.10141622 0.10457739 0.15303513
0.12306905 0.29800524 0.14469390
0.26084389 0.16959457 0.07569296
0.14057293 0.07948879 0.35443295
0.28969085 0.12803403 0.43096525
0.13157564 0.24976037 0.43235695
0.25775910 0.22514389 0.27434103
0.08090209 0.18168023 0.61566127
0.25919744 0.08413155 0.61641306
0.97851833 0.23646096 0.79892802
0.37933900 0.29182203 0.42160540
0.97619369 0.06018407 0.70828883
0.24322547 0.06036242 0.89800263
0.11823064 0.19818673 0.96833468
0.18260711 0.18323214 0.77481824
0.07162152 0.53389749 0.96705311
0.17599290 0.46247467 0.10441403
0.05660056 0.38212789 0.56386327
0.19906173 0.43634420 0.41654244
0.08338798 0.55368708 0.39253459
0.21861143 0.56233786 0.28406461
0.06244868 0.45378843 0.74630214
0.23519223 0.28796360 0.57828615
0.17565500 0.41319216 0.88306254
0.22030123 0.58951636 0.46356971
0.35896613 0.38354238 0.87530251
0.21600796 0.57322401 0.80810123
0.92972269 0.67531483 0.93049622
0.27871894 0.45127953 0.69354634
0.18732906 0.87474436 0.96767373
0.32784891 0.84675150 0.17825648
0.00455088 0.96460864 0.07681528
0.26562270 0.98085618 0.08724224
0.20951525 0.84287964 0.35457855
0.10320382 0.92670177 0.26582371
0.49860295 0.83766956 0.22112095
0.06625876 0.71145008 0.48859462
0.18534692 0.77469497 0.60555334
0.03528324 0.89678331 0.62579873
0.07803675 0.88873507 0.44269946
0.02971415 0.73934640 0.69358561
0.10971196 0.75511191 0.84518705
0.05892756 0.94182790 0.83454614
0.22158760 0.89276626 0.75501702
0.51417452 0.18414682 0.01276676
0.62013894 0.12815762 0.14010381
0.54180309 0.43787153 0.24023906
0.58476585 0.30793693 0.12704033
0.51010667 0.00374565 0.29084983
0.65061374 0.06877885 0.32716235
0.42699481 0.16530128 0.22053638
0.55118421 0.21752263 0.30563851
0.45691506 0.09504933 0.46260771
0.52555643 0.06643069 0.69096383
0.38309054 0.19954435 0.61463607
0.56279023 0.23950171 0.58222063
0.48297623 0.19280698 0.82961041
0.53435138 0.04353033 0.90179024
0.39716511 0.09616127 0.95980959
0.64677176 0.23515122 0.74577820
0.46897114 0.38984608 0.01869141
0.45411619 0.53448094 0.13389591
0.41795492 0.68798763 0.21325504
0.62914102 0.67525880 0.90488270
0.56508152 0.44488474 0.41278676
0.40987306 0.57449185 0.41873758
0.56304470 0.60706822 0.31790258
0.42299561 0.37147587 0.61711833
0.60527577 0.40393231 0.63423903
0.49904005 0.53352626 0.57674207
0.61837227 0.62079640 0.48423302
0.53796014 0.39155521 0.80865807
0.50197800 0.54781003 0.92113131
0.42635335 0.51517186 0.75759897
0.60469700 0.58451327 0.72445258
0.60282287 0.64354578 0.12696504
0.50397385 0.76130607 0.03571012
0.62069543 0.84387117 0.93282838
0.33131391 0.78583821 0.00301000
0.54370942 0.82787841 0.42847728
0.38199556 0.91301801 0.37620233
0.62445367 0.93908846 0.11859389
0.33196187 0.73957715 0.44464029
0.72602593 0.75153094 0.45750141
0.28253260 0.91008286 0.53798251
0.65762972 0.92473795 0.52496962
0.32845023 0.62157972 0.61526440
0.51165429 0.73050752 0.78813073
0.36797524 0.80128276 0.66815908
0.43749242 0.90181413 0.81914678
0.70421585 0.01954650 0.92528568
0.79412664 0.16596584 0.97827789
0.76699768 0.29729129 0.12136882
0.94760300 0.23020570 0.03123097
0.84931196 0.15164162 0.18731427
0.96889126 0.05699845 0.29828972
0.86746942 0.18297661 0.40257282
0.98063433 0.25046573 0.26085761
0.77666054 0.06315275 0.52141561
0.89049698 0.19406123 0.61274215
0.73266795 0.24592106 0.52712670
0.96279721 0.55799091 0.60990630
0.60043217 0.90891973 0.74365521
0.90289442 0.02839800 0.96194401
0.65873364 0.29082671 0.93521338
0.84574890 0.33526890 0.92032195
0.71350712 0.44171937 0.01537955
0.00881319 0.42883799 0.15933750
0.89564307 0.54075030 0.08066430
0.90792064 0.48071908 0.86927945
0.68318754 0.39819948 0.29296392
0.85164923 0.43866652 0.26921570
0.74699714 0.57368666 0.33259352
0.95871558 0.59434075 0.27823921
0.72352992 0.41215591 0.48492705
0.88082439 0.41821817 0.65201383
0.76361123 0.59254898 0.61625308
0.86456175 0.50633184 0.45643657
0.72769197 0.41358936 0.79318739
0.02990713 0.36485108 0.95888945
0.77630419 0.56798260 0.91224659
0.05549651 0.61817234 0.79578220
0.74033359 0.73168541 0.04703080
0.92246554 0.73881306 0.12917456
0.76524888 0.02233968 0.11798669
0.92505381 0.83290528 0.95564180
0.69185827 0.74784588 0.27057182
0.04438612 0.73837104 0.29958939
0.74689372 0.93137784 0.33258244
0.80663149 0.86662675 0.14847922
0.86639967 0.80140700 0.32332076
0.90628704 0.68969977 0.46725591
0.63072323 0.74917171 0.62508150
0.83512261 0.88704272 0.50823682
0.75199115 0.80043976 0.76948708
0.87852544 0.70699407 0.84058089
0.77949947 0.87750939 0.95447236
0.88417351 0.90579315 0.76170850
KC3P opt. all (VASP)
1
14.415045 0.062292 0.452567
0.064146 14.241810 0.028728
0.384764 0.024652 12.286021
C Si O
13 65 138
Direct configuration= 38
-0.01401182 0.00704766 -0.00750471
0.05817530 0.02761254 0.90343340
0.18666235 0.67972940 0.10048887
0.26827431 0.64189502 0.04806246
0.17570256 0.53991048 0.38826049
0.12961091 0.88770000 0.35883969
0.14559752 0.76746952 0.11924957
0.06468886 0.70434743 0.77550768
0.48302914 0.13449753 0.93482651
0.37215742 0.36959199 0.22476743
0.31276294 0.69838474 0.95631486
0.33970112 0.68842970 0.84872813
0.60144917 0.42330704 0.31239613
0.15107855 0.19636038 0.09267926
0.07664453 0.04264454 0.26074726
0.20225207 0.17134167 0.37302718
0.97869175 0.17317117 0.68735041
0.19001574 0.17633340 0.64469776
0.98215844 0.94992411 0.72581578
0.14754189 0.11742969 0.88063029
0.08046228 0.43503686 0.03804633
0.21249948 0.56100614 0.15051690
0.05381302 0.33921520 0.25402987
-0.00621120 0.45214285 0.64942739
0.27035356 0.41045582 0.81360546
0.95146405 0.29471441 0.91829532
0.11346609 0.51879563 0.83748774
0.88092326 0.57002125 0.95107329
0.25195657 0.86013329 0.07904573
0.02097413 0.75920705 0.17558537
0.01003438 0.65371347 0.38991201
0.07787947 0.79503641 0.57414374
0.14826316 0.86503115 0.85297056
0.29550107 0.07238044 0.01180634
0.53472965 0.20391379 0.16060728
0.48895277 0.89586892 0.33018430
0.53370827 0.10555426 0.35009325
0.35561219 0.11310734 0.53107011
0.54876487 0.18417684 0.70818121
0.26592741 0.84293979 0.64542476
0.46378618 0.42069842 0.14503625
0.50561512 0.61750200 0.19443906
0.36714948 0.25684888 0.28606642
0.51776176 0.55084580 0.44719900
0.14641697 0.35368372 0.48771820
0.49673890 0.44622642 0.66448843
0.36221810 0.29904732 0.55344071
0.46062732 0.43899075 0.89965946
0.62352036 0.72010014 0.03001479
0.42703363 0.78668599 0.14168992
0.30244870 0.84832819 0.42640836
0.32292573 0.63008864 0.48377972
0.63037068 0.81637425 0.51026543
0.31997346 0.57892266 0.73989187
0.41022142 0.79061042 0.79044664
0.67496908 0.92781695 -0.00372370
0.84039247 0.21907752 0.08027428
0.66485149 0.03659621 0.19143989
0.91669550 0.16131765 0.28630764
0.75501126 0.96299661 0.46447255
0.81680821 0.17098541 0.52045229
0.51846569 0.98507781 0.78991491
0.79153931 0.05569082 0.99490446
0.68081422 0.33597565 0.05253016
0.92318561 0.51012854 0.20211508
0.78137973 0.46522849 0.37864355
0.65557334 0.32625963 0.55138740
0.85533501 0.52217531 0.58775232
0.64808773 0.33335015 0.81605224
0.79072614 0.44473754 0.89758369
0.55138977 0.62519788 0.83789813
0.84181387 0.79656343 0.05025109
0.67166107 0.65486365 0.35111262
0.77223048 0.83192849 0.26648715
0.65792227 0.63190994 0.61609548
0.84364612 0.78098010 0.45083479
0.64304160 0.81709952 0.80219141
0.84670286 0.82547017 0.85143339
0.10224292 0.10448907 0.15369418
0.12314298 0.29823328 0.14426306
0.26068262 0.16946775 0.07508557
0.14073695 0.07935218 0.35547326
0.29055679 0.12790335 0.43065293
0.13276480 0.25045149 0.43254150
0.25743588 0.22525338 0.27447642
0.08074772 0.18118086 0.61634565
0.25877831 0.08430355 0.61618478
0.97795068 0.23644656 0.79896213
0.37909219 0.29142682 0.42134606
0.97527690 0.06002250 0.70848887
0.24314386 0.06012346 0.89769359
0.11817362 0.19766010 0.96853877
0.18224130 0.18352197 0.77493169
0.07130009 0.53387456 0.96659615
0.17532668 0.46238365 0.10355947
0.05681924 0.38282945 0.56314707
0.19902437 0.43707131 0.41558114
0.08327068 0.55381791 0.39198189
0.21905419 0.56153972 0.28413254
0.06285978 0.45480553 0.74700202
0.23520868 0.28869441 0.57869059
0.17578474 0.41271776 0.88325238
0.21981463 0.58979999 0.46335158
0.35898742 0.38431929 0.87829444
0.21592882 0.57268761 0.80884228
0.92812229 0.67441165 0.92826995
0.27860410 0.45069910 0.69409453
0.18611952 0.87510146 0.96771271
0.32911174 0.84584414 0.17791942
0.00322433 0.96478571 0.07673797
0.26644338 0.97979037 0.08573870
0.20915497 0.84463753 0.35357071
0.10275650 0.92695263 0.26557624
0.49995598 0.83689742 0.22147416
0.06639317 0.71218802 0.48834198
0.18577224 0.77425245 0.60521359
0.03597195 0.89720245 0.62577221
0.07698660 0.88900938 0.44372415
0.02858520 0.73995274 0.69280351
0.10980387 0.75534995 0.84440449
0.05842257 0.94229535 0.83396876
0.22189565 0.89367312 0.75480328
0.51315200 0.18381996 0.01299416
0.61889879 0.12725666 0.13929131
0.54193145 0.43833677 0.23999052
0.58415046 0.30734163 0.12805713
0.51051513 0.00318083 0.29043067
0.65059949 0.06879617 0.32623501
0.42619235 0.16714582 0.21739849
0.55050896 0.21579437 0.30626631
0.45753290 0.09433349 0.46216028
0.52585254 0.06691185 0.69082138
0.38302973 0.19922026 0.61355907
0.56287186 0.23945681 0.58265115
0.48288885 0.19288345 0.83005683
0.53570170 0.04398053 0.90179443
0.39706479 0.09550947 0.95957477
0.64722019 0.23585720 0.74534614
0.47039510 0.39002318 0.01793316
0.45466191 0.53458493 0.13389476
0.41775928 0.68774910 0.21322802
0.62988209 0.67702464 0.90424817
0.56454516 0.44537382 0.41237979
0.40983914 0.57467241 0.41877408
0.56239281 0.60769375 0.31804817
0.42322812 0.37164657 0.61615142
0.60509332 0.40434268 0.63314711
0.49850327 0.53404364 0.57708762
0.61786547 0.62077355 0.48364392
0.53768942 0.39166540 0.80786047
0.50247867 0.54818928 0.92061188
0.42611429 0.51490997 0.75751127
0.60520781 0.58547940 0.72481534
0.60287530 0.64250884 0.12799108
0.50436673 0.76038809 0.03724480
0.61871541 0.84415881 0.93214846
0.33203340 0.78662826 0.00236602
0.54389683 0.82760754 0.42854088
0.38294155 0.91291919 0.37537717
0.62482150 0.93945727 0.11815335
0.33122576 0.73993209 0.44415233
0.72620409 0.75125561 0.45786253
0.28233472 0.91039698 0.53875819
0.65796235 0.92464890 0.52548654
0.32749838 0.62166124 0.61604977
0.51249776 0.73178201 0.78941333
0.36866685 0.80182522 0.66739646
0.43676714 0.90220294 0.81942097
0.70471978 0.02021023 0.92542864
0.79345877 0.16572193 0.97886996
0.76628367 0.29708387 0.12207063
0.94683465 0.22991345 0.03123127
0.84978090 0.15256025 0.18801793
0.96886719 0.05789749 0.29881005
0.86714897 0.18343890 0.40233908
0.98192819 0.25039476 0.26110428
0.77744898 0.06221343 0.52083779
0.89080954 0.19354289 0.61279098
0.73251564 0.24466977 0.52821256
0.96342796 0.55929020 0.60975045
0.60055669 0.90919155 0.74474253
0.90188302 0.02814144 0.96045738
0.65770223 0.29055597 0.93546499
0.84537497 0.33481689 0.91987258
0.71322584 0.44039657 0.01459074
0.00879005 0.42955401 0.15895599
0.89544156 0.54239348 0.08121828
0.90735065 0.48034986 0.87033945
0.68164676 0.39982407 0.29316694
0.85204454 0.43842520 0.26945540
0.74600229 0.57293544 0.33320342
0.95844270 0.59432860 0.27826560
0.72281808 0.41008301 0.48379649
0.88084578 0.41930355 0.65209263
0.76365480 0.59267163 0.61583149
0.86292748 0.50493276 0.45671592
0.72792870 0.41258858 0.79291839
0.02965325 0.36484785 0.95841522
0.77521420 0.56732522 0.91265663
0.05524846 0.61848651 0.79462709
0.74029351 0.73210626 0.04730092
0.92417898 0.73906527 0.12813885
0.76570072 0.02438878 0.12025070
0.92452350 0.83201767 0.95567185
0.69180804 0.74726739 0.27051992
0.04470304 0.73852634 0.29866466
0.74653129 0.93024906 0.33372550
0.80599900 0.86657453 0.14877453
0.86658603 0.80054994 0.32225387
0.90691049 0.68944994 0.46726141
0.62969247 0.74906276 0.62447368
0.83544866 0.88581283 0.50841543
0.75155142 0.80014370 0.77094776
0.87701232 0.70780516 0.84165024
0.77842300 0.87861180 0.95617177
0.88478473 0.90483941 0.76123808
KC3P opt. all (VASP)
1
14.408241 0.066059 0.462216
0.067822 14.241383 0.029895
0.392578 0.025707 12.293389
C Si O
13 65 138
Direct configuration= 39
-0.01457409 0.00704757 -0.00778706
0.05786240 0.02754524 0.90343070
0.18706670 0.67960031 0.10043558
0.26810497 0.64145317 0.04812340
0.17598735 0.53957273 0.38876442
0.13055244 0.88762368 0.35785791
0.14641762 0.76799793 0.11888557
0.06487880 0.70389593 0.77576730
0.48294682 0.13439515 0.93548783
0.37210411 0.36938737 0.22432819
0.31288992 0.69881016 0.95635941
0.34008878 0.68838521 0.84885605
0.60230017 0.42381206 0.31214593
0.15108127 0.19622784 0.09257359
0.07665465 0.04295521 0.26139624
0.20242391 0.17102147 0.37336212
0.97860425 0.17322466 0.68759088
0.19010532 0.17680184 0.64488314
0.98230948 0.95005415 0.72547086
0.14771675 0.11739721 0.88057832
0.08012027 0.43507170 0.03772250
0.21355745 0.56074708 0.15023278
0.05424625 0.33958092 0.25406675
-0.00599022 0.45270032 0.64950878
0.27057428 0.41052589 0.81357736
0.95117533 0.29463835 0.91854384
0.11355613 0.51906113 0.83763957
0.88057823 0.56976106 0.95153141
0.25254456 0.86012055 0.07829224
0.02165415 0.75925715 0.17470528
0.00998872 0.65367031 0.38959846
0.07784834 0.79455276 0.57464152
0.14853595 0.86477264 0.85286151
0.29524031 0.07200727 0.01198404
0.53447458 0.20394042 0.16079463
0.48884370 0.89567383 0.33056282
0.53494227 0.10514774 0.35066108
0.35582210 0.11303514 0.53110466
0.54886647 0.18408823 0.70829889
0.26607730 0.84318124 0.64506384
0.46416705 0.42055389 0.14484316
0.50537052 0.61710268 0.19433720
0.36706470 0.25691268 0.28563487
0.51746716 0.55164032 0.44738927
0.14632857 0.35410930 0.48762813
0.49661692 0.44625451 0.66458104
0.36249097 0.29896063 0.55334723
0.46075633 0.43941556 0.89937662
0.62389906 0.71993129 0.03010505
0.42775228 0.78660356 0.14220672
0.30192879 0.84795574 0.42618051
0.32273743 0.63046836 0.48388264
0.63053507 0.81640291 0.51051964
0.31997725 0.57901060 0.74012948
0.41034668 0.79072408 0.79036038
0.67498626 0.92788916 -0.00426831
0.84006808 0.21916761 0.08024943
0.66421528 0.03647266 0.19122832
0.91708359 0.16146046 0.28647851
0.75559124 0.96230421 0.46515895
0.81710620 0.17079567 0.52045184
0.51858714 0.98516035 0.79012945
0.79144394 0.05598628 0.99556320
0.68037553 0.33572074 0.05279922
0.92286362 0.51033868 0.20187940
0.78094436 0.46457921 0.37852843
0.65575800 0.32568288 0.55229178
0.85543333 0.52276958 0.58756313
0.64787698 0.33315551 0.81597295
0.79010454 0.44440683 0.89776623
0.55188988 0.62584162 0.83829470
0.84229976 0.79681079 0.05026677
0.67155832 0.65450677 0.35103354
0.77215023 0.83155425 0.26687073
0.65796197 0.63189507 0.61601953
0.84385068 0.78058200 0.45050387
0.64275325 0.81657381 0.80297791
0.84680356 0.82509306 0.85162837
0.10268274 0.10444183 0.15404370
0.12318251 0.29835460 0.14403406
0.26059711 0.16940037 0.07476297
0.14082376 0.07927939 0.35602590
0.29101803 0.12783362 0.43048629
0.13339765 0.25081880 0.43263854
0.25726370 0.22531171 0.27454860
0.08066529 0.18091520 0.61670945
0.25855524 0.08439518 0.61606381
0.97764843 0.23643904 0.79898070
0.37896102 0.29121667 0.42120849
0.97478871 0.05993678 0.70859591
0.24310064 0.05999639 0.89752947
0.11814329 0.19737997 0.96864730
0.18204641 0.18367624 0.77499225
0.07112920 0.53386248 0.96635362
0.17497245 0.46233547 0.10310594
0.05693588 0.38320264 0.56276628
0.19900480 0.43745817 0.41507033
0.08320848 0.55388757 0.39168830
0.21929009 0.56111503 0.28416835
0.06307803 0.45534643 0.74737348
0.23521705 0.28908313 0.57890541
0.17585384 0.41246535 0.88335318
0.21955561 0.58995101 0.46323604
0.35899698 0.38473235 0.87988409
0.21588644 0.57240223 0.80923614
0.92727161 0.67393179 0.92708840
0.27854281 0.45039033 0.69438595
0.18547543 0.87529173 0.96773436
0.32978450 0.84536116 0.17773939
0.00251805 0.96488026 0.07669795
0.26688139 0.97922330 0.08493923
0.20896324 0.84557282 0.35303534
0.10251840 0.92708621 0.26544508
0.50067637 0.83648630 0.22166082
0.06646468 0.71258056 0.48820757
0.18599898 0.77401695 0.60503277
0.03633854 0.89742523 0.62575753
0.07642687 0.88915551 0.44426942
0.02798439 0.74027564 0.69238880
0.10985315 0.75547661 0.84398858
0.05815389 0.94254419 0.83366234
0.22205954 0.89415546 0.75468939
0.51260756 0.18364633 0.01311584
0.61823917 0.12677777 0.13886067
0.54199980 0.43858424 0.23985831
0.58382243 0.30702505 0.12859794
0.51073297 0.00288030 0.29020768
0.65059238 0.06880545 0.32574229
0.42576628 0.16812747 0.21573169
0.55014955 0.21487515 0.30660058
0.45786226 0.09395256 0.46192211
0.52601014 0.06716774 0.69074541
0.38299800 0.19904795 0.61298689
0.56291511 0.23943286 0.58287984
0.48284208 0.19292412 0.83029410
0.53642052 0.04421966 0.90179553
0.39701167 0.09516278 0.95945014
0.64745899 0.23623266 0.74511615
0.47115359 0.39011707 0.01752910
0.45495244 0.53464010 0.13389370
0.41765519 0.68762227 0.21321384
0.63027654 0.67796383 0.90391027
0.56425969 0.44563416 0.41216394
0.40982101 0.57476847 0.41879348
0.56204549 0.60802667 0.31812601
0.42335238 0.37173738 0.61563746
0.60499666 0.40456111 0.63256704
0.49821717 0.53431899 0.57727161
0.61759595 0.62076157 0.48333132
0.53754568 0.39172414 0.80743688
0.50274542 0.54839093 0.92033545
0.42598712 0.51477073 0.75746489
0.60547934 0.58599317 0.72500760
0.60290293 0.64195715 0.12853630
0.50457533 0.75989955 0.03806001
0.61766150 0.84431239 0.93178875
0.33241661 0.78704838 0.00202321
0.54399664 0.82746339 0.42857455
0.38344567 0.91286643 0.37493797
0.62501748 0.93965340 0.11791895
0.33083401 0.74012114 0.44389361
0.72629882 0.75110908 0.45805429
0.28222888 0.91056408 0.53917048
0.65813919 0.92460140 0.52576094
0.32699116 0.62170480 0.61646783
0.51294584 0.73245966 0.79009404
0.36903534 0.80211365 0.66699065
0.43638075 0.90240995 0.81956720
0.70498784 0.02056315 0.92550414
0.79310293 0.16559232 0.97918511
0.76590320 0.29697367 0.12244413
0.94642565 0.22975819 0.03123207
0.85002997 0.15304875 0.18839135
0.96885387 0.05837570 0.29908646
0.86697836 0.18368492 0.40221510
0.98261695 0.25035665 0.26123431
0.77786930 0.06171359 0.52053022
0.89097606 0.19326707 0.61281671
0.73243429 0.24400411 0.52878975
0.96376354 0.55998121 0.60966702
0.60062235 0.90933603 0.74532014
0.90134539 0.02800533 0.95966831
0.65715302 0.29041221 0.93559954
0.84517623 0.33457657 0.91963415
0.71307683 0.43969303 0.01417195
0.00877775 0.42993493 0.15875324
0.89533357 0.54326759 0.08151266
0.90704671 0.48015352 0.87090317
0.68082590 0.40068867 0.29327592
0.85225495 0.43829670 0.26958247
0.74547248 0.57253605 0.33352834
0.95829741 0.59432220 0.27827984
0.72244021 0.40898060 0.48319652
0.88085685 0.41988090 0.65213439
0.76367819 0.59273690 0.61560744
0.86205757 0.50418892 0.45686579
0.72805513 0.41205616 0.79277536
0.02951832 0.36484624 0.95816345
0.77463381 0.56697578 0.91287544
0.05511693 0.61865379 0.79401350
0.74027191 0.73233013 0.04744443
0.92509172 0.73919905 0.12758714
0.76593958 0.02547853 0.12145313
0.92424135 0.83154564 0.95568832
0.69178147 0.74695968 0.27049243
0.04487223 0.73860893 0.29817304
0.74633802 0.92964861 0.33433324
0.80566210 0.86654690 0.14893195
0.86668602 0.80009405 0.32168691
0.90724248 0.68931688 0.46726386
0.62914403 0.74900512 0.62415155
0.83562246 0.88515849 0.50851018
0.75131661 0.79998623 0.77172426
0.87620594 0.70823694 0.84221958
0.77784869 0.87919840 0.95707552
0.88511065 0.90433193 0.76098772
KC3P opt. all (VASP)
1
14.399652 0.069268 0.473669
0.070893 14.243913 0.032182
0.401836 0.027708 12.301997
C Si O
13 65 138
Direct configuration= 40
-0.01525211 0.00677336 -0.00793592
0.05748833 0.02743860 0.90327541
0.18735339 0.68000541 0.10054823
0.26755851 0.64111047 0.04795552
0.17637948 0.53902439 0.38930003
0.12991249 0.88789146 0.35796787
0.14812579 0.76864844 0.11808914
0.06490930 0.70345496 0.77534455
0.48263423 0.13389767 0.93603797
0.37196747 0.36925696 0.22338922
0.31331468 0.69924131 0.95656931
0.34079083 0.68828935 0.84872215
0.60026217 0.42538964 0.31203902
0.15099290 0.19610912 0.09255160
0.07663919 0.04342752 0.26230101
0.20272276 0.17059960 0.37378023
0.97842158 0.17326682 0.68795125
0.19022807 0.17764814 0.64517186
0.98257949 0.95025344 0.72466888
0.14804334 0.11734585 0.88032274
0.07978382 0.43518694 0.03722172
0.21494491 0.55977630 0.14978991
0.05498172 0.34010069 0.25399767
-0.00566540 0.45360360 0.64980068
0.27115617 0.41053536 0.81386947
0.95059403 0.29459509 0.91867935
0.11355882 0.51927313 0.83819923
0.87979594 0.56916339 0.95216540
0.25324398 0.86039907 0.07747190
0.02322764 0.75899328 0.17352383
0.00983433 0.65366092 0.38931506
0.07775896 0.79384540 0.57531943
0.14891366 0.86443376 0.85251895
0.29509427 0.07156669 0.01203182
0.53430432 0.20378068 0.16056929
0.48917891 0.89526957 0.33106213
0.53691940 0.10430964 0.35184255
0.35627902 0.11274180 0.53085488
0.54897364 0.18378428 0.70867471
0.26633433 0.84361077 0.64463940
0.46493464 0.42026307 0.14449394
0.50525651 0.61654446 0.19426565
0.36688088 0.25697935 0.28508909
0.51735775 0.55266154 0.44753280
0.14648164 0.35460474 0.48721716
0.49658222 0.44635775 0.66469107
0.36283805 0.29891100 0.55294740
0.46087024 0.44008058 0.89886751
0.62447953 0.71966196 0.03043262
0.42895734 0.78651268 0.14317202
0.30138778 0.84778577 0.42625026
0.32246929 0.63083588 0.48437793
0.63071301 0.81662221 0.51077127
0.32004996 0.57918855 0.74071766
0.41046445 0.79112597 0.79017609
0.67441615 0.92739334 -0.00535812
0.83946417 0.21915399 0.08029386
0.66316676 0.03600556 0.19109485
0.91754326 0.16168435 0.28666428
0.75662703 0.96105272 0.46634471
0.81763413 0.17032801 0.52049324
0.51886463 0.98529405 0.79059736
0.79125370 0.05627548 0.99645471
0.67960710 0.33511401 0.05299043
0.92236657 0.51064299 0.20180868
0.78049091 0.46378747 0.37835837
0.65559263 0.32456200 0.55376089
0.85602603 0.52347695 0.58677173
0.64735165 0.33284370 0.81619326
0.78920906 0.44399973 0.89814934
0.55255708 0.62676259 0.83866447
0.84278081 0.79715619 0.05048311
0.67115478 0.65432381 0.35076847
0.77200024 0.83128047 0.26736309
0.65788494 0.63200823 0.61583937
0.84417653 0.78000539 0.44994981
0.64206779 0.81575563 0.80374757
0.84680278 0.82460601 0.85172139
0.10332756 0.10442823 0.15461188
0.12329573 0.29832237 0.14362762
0.26065727 0.16905081 0.07429242
0.14098401 0.07935952 0.35680853
0.29179182 0.12770997 0.43014401
0.13439697 0.25134966 0.43243202
0.25692042 0.22534181 0.27464208
0.08056961 0.18052999 0.61717936
0.25832208 0.08482195 0.61580314
0.97715137 0.23654004 0.79928224
0.37871179 0.29094582 0.42084612
0.97394615 0.05996728 0.70893002
0.24300406 0.05976227 0.89749119
0.11797357 0.19697301 0.96885649
0.18168323 0.18410221 0.77518453
0.07087535 0.53389564 0.96587809
0.17475225 0.46252595 0.10264489
0.05680232 0.38392898 0.56235792
0.19876467 0.43793045 0.41451650
0.08318040 0.55400194 0.39146555
0.21986976 0.56026724 0.28388811
0.06345334 0.45590530 0.74772685
0.23533969 0.28972995 0.57941570
0.17591782 0.41214870 0.88364096
0.21932318 0.59027720 0.46324070
0.35895585 0.38553718 0.88217986
0.21586628 0.57209138 0.80995573
0.92660335 0.67266547 0.92684031
0.27840086 0.45002418 0.69447088
0.18439255 0.87558790 0.96789614
0.33084905 0.84438088 0.17702355
0.00124975 0.96546809 0.07630147
0.26782708 0.97838435 0.08374615
0.20952809 0.84673636 0.35190326
0.10244773 0.92722863 0.26529393
0.50198683 0.83599997 0.22218338
0.06652769 0.71299295 0.48786149
0.18658974 0.77376030 0.60496203
0.03706708 0.89769742 0.62574719
0.07659414 0.88921794 0.44360340
0.02713322 0.74052073 0.69242875
0.10997589 0.75576304 0.84330326
0.05787387 0.94288039 0.83305042
0.22235487 0.89482340 0.75460101
0.51177976 0.18350118 0.01328373
0.61714658 0.12605756 0.13797034
0.54260619 0.43896183 0.24021642
0.58343667 0.30656213 0.12940779
0.51097406 0.00252758 0.29001096
0.65086631 0.06889050 0.32516611
0.42470862 0.17003745 0.21293856
0.54967147 0.21319539 0.30759124
0.45852475 0.09323359 0.46174234
0.52636425 0.06761525 0.69058244
0.38298708 0.19875104 0.61207629
0.56296308 0.23930824 0.58335722
0.48276821 0.19308962 0.83051162
0.53747249 0.04465127 0.90169073
0.39684329 0.09459801 0.95918855
0.64783588 0.23672902 0.74466527
0.47222869 0.39047856 0.01667557
0.45511001 0.53468346 0.13391457
0.41732200 0.68746972 0.21321124
0.63100277 0.67917362 0.90338425
0.56373704 0.44599852 0.41204167
0.40948375 0.57510732 0.41880215
0.56134286 0.60882492 0.31828098
0.42344772 0.37179044 0.61471372
0.60486893 0.40495282 0.63158850
0.49781748 0.53457104 0.57755384
0.61724530 0.62079459 0.48322902
0.53732796 0.39171950 0.80678543
0.50310210 0.54879274 0.91975440
0.42584910 0.51463552 0.75735870
0.60589272 0.58681443 0.72522814
0.60313540 0.64123803 0.12883713
0.50514539 0.75918149 0.03954805
0.61617957 0.84515435 0.93211825
0.33290140 0.78726184 0.00127995
0.54424155 0.82732160 0.42858225
0.38367110 0.91234706 0.37451195
0.62539242 0.94012280 0.11778406
0.33034798 0.74018814 0.44361502
0.72653100 0.75090069 0.45830060
0.28195979 0.91075815 0.53928386
0.65850146 0.92456462 0.52647355
0.32624124 0.62186900 0.61698503
0.51380297 0.73361732 0.79107244
0.36960857 0.80252003 0.66673228
0.43555051 0.90273716 0.81950958
0.70557412 0.02168343 0.92548657
0.79249921 0.16581636 0.97992724
0.76512722 0.29689135 0.12306425
0.94582651 0.22946045 0.03107584
0.85043565 0.15399246 0.18905113
0.96872972 0.05912217 0.29946143
0.86663410 0.18415836 0.40218097
0.98380196 0.25043444 0.26141964
0.77853840 0.06096124 0.51990281
0.89120615 0.19282298 0.61291799
0.73246140 0.24283239 0.53002479
0.96401012 0.56088828 0.60944849
0.60090978 0.90959632 0.74599178
0.90063729 0.02766973 0.95855160
0.65610135 0.29008208 0.93607348
0.84486239 0.33418957 0.91912698
0.71269808 0.43847871 0.01376878
0.00862569 0.43065168 0.15851508
0.89504469 0.54482742 0.08200372
0.90675660 0.48009270 0.87187981
0.68237366 0.40138376 0.29271339
0.85243450 0.43805331 0.26989359
0.74465124 0.57155418 0.33410150
0.95802291 0.59423727 0.27832558
0.72193187 0.40718898 0.48201223
0.88118131 0.42091118 0.65203880
0.76379911 0.59280784 0.61532601
0.86067429 0.50298267 0.45738922
0.72794002 0.41126203 0.79266517
0.02937804 0.36470167 0.95786024
0.77371116 0.56617752 0.91348694
0.05490634 0.61896697 0.79285814
0.74023519 0.73257188 0.04766672
0.92635812 0.73952119 0.12662014
0.76635592 0.02732097 0.12332988
0.92341428 0.83108455 0.95550067
0.69174851 0.74656191 0.27054861
0.04498763 0.73874559 0.29730044
0.74593374 0.92884950 0.33559151
0.80531771 0.86632000 0.14937570
0.86677864 0.79925363 0.32093886
0.90753774 0.68905443 0.46720688
0.62821281 0.74881901 0.62363368
0.83610514 0.88390060 0.50860577
0.75082229 0.79971749 0.77310776
0.87415884 0.70936813 0.84099016
0.77736619 0.87969633 0.95852480
0.88563728 0.90341986 0.76099708
KC3P opt. all (VASP)
1
14.388895 0.073288 0.488014
0.074738 14.247082 0.035046
0.413432 0.030215 12.312778
C Si O
13 65 138
Direct configuration= 41
-0.01610162 0.00643021 -0.00812135
0.05701970 0.02730519 0.90308153
0.18771249 0.68051258 0.10068879
0.26687389 0.64068153 0.04774614
0.17687063 0.53833757 0.38997005
0.12911034 0.88822694 0.35810621
0.15026694 0.76946266 0.11709015
0.06494798 0.70290285 0.77481551
0.48224219 0.13327471 0.93672700
0.37179700 0.36909386 0.22221421
0.31384672 0.69978105 0.95683140
0.34167078 0.68816914 0.84855375
0.59770780 0.42736570 0.31190730
0.15088220 0.19596048 0.09252420
0.07661899 0.04401880 0.26343331
0.20309706 0.17007117 0.37430325
0.97819235 0.17331961 0.68840248
0.19038144 0.17870779 0.64553288
0.98291844 0.95050305 0.72366476
0.14845285 0.11728150 0.88000248
0.07936255 0.43533142 0.03659535
0.21668429 0.55856036 0.14923419
0.05590334 0.34075135 0.25391023
-0.00525879 0.45473455 0.65016543
0.27188516 0.41054700 0.81423437
0.94986544 0.29454107 0.91884967
0.11356170 0.51953851 0.83889963
0.87881522 0.56841508 0.95295995
0.25412107 0.86074778 0.07644429
0.02520054 0.75866262 0.17204331
0.00964108 0.65364925 0.38896054
0.07764661 0.79295954 0.57616815
0.14938738 0.86400937 0.85208984
0.29491133 0.07101503 0.01209189
0.53409118 0.20358076 0.16028750
0.48959871 0.89476319 0.33168673
0.53939645 0.10325939 0.35331908
0.35685191 0.11237440 0.53054178
0.54910774 0.18340359 0.70914502
0.26665666 0.84414863 0.64410777
0.46589694 0.41989875 0.14405601
0.50511384 0.61584550 0.19417637
0.36665094 0.25706297 0.28440621
0.51722026 0.55394033 0.44771235
0.14667367 0.35522515 0.48670251
0.49653863 0.44648702 0.66482880
0.36327334 0.29884882 0.55244658
0.46101321 0.44091338 0.89823003
0.62520679 0.71932448 0.03084197
0.43046680 0.78639838 0.14437876
0.30070977 0.84757307 0.42633825
0.32213278 0.63129609 0.48499808
0.63093576 0.81689674 0.51108595
0.32014057 0.57941126 0.74145369
0.41061209 0.79162921 0.78994521
0.67370267 0.92677281 -0.00672132
0.83870730 0.21913711 0.08035020
0.66185296 0.03542097 0.19092916
0.91811912 0.16196454 0.28689618
0.75792448 0.95948510 0.46782783
0.81829583 0.16974225 0.52054454
0.51921198 0.98546132 0.79118262
0.79101452 0.05663752 0.99757068
0.67864410 0.33435445 0.05323079
0.92174364 0.51102421 0.20172070
0.77992297 0.46279620 0.37814625
0.65538453 0.32315822 0.55560005
0.85676924 0.52436269 0.58578036
0.64669321 0.33245336 0.81646969
0.78808664 0.44349015 0.89863001
0.55339269 0.62791557 0.83912626
0.84338341 0.79758853 0.05075322
0.67064931 0.65409487 0.35043724
0.77181195 0.83093761 0.26797956
0.65778850 0.63214998 0.61561394
0.84458548 0.77928337 0.44925610
0.64120836 0.81473117 0.80471187
0.84680186 0.82399611 0.85183792
0.10413522 0.10441092 0.15532223
0.12343794 0.29828206 0.14311880
0.26073313 0.16861314 0.07370349
0.14118419 0.07945967 0.35778785
0.29276184 0.12755496 0.42971471
0.13564934 0.25201417 0.43217224
0.25649013 0.22537959 0.27475948
0.08044943 0.18004757 0.61776769
0.25802997 0.08535647 0.61547708
0.97652820 0.23666660 0.79966020
0.37839981 0.29060678 0.42039293
0.97288998 0.06000566 0.70934918
0.24288311 0.05946913 0.89744345
0.11776082 0.19646344 0.96911859
0.18122784 0.18463568 0.77542552
0.07055758 0.53393730 0.96528323
0.17447660 0.46276463 0.10206807
0.05663508 0.38483862 0.56184681
0.19846405 0.43852201 0.41382351
0.08314535 0.55414520 0.39118676
0.22059665 0.55920551 0.28353687
0.06392326 0.45660496 0.74816855
0.23549281 0.29053978 0.58005408
0.17599785 0.41175212 0.88400114
0.21903181 0.59068572 0.46324674
0.35890232 0.38654462 0.88505308
0.21584053 0.57170201 0.81085644
0.92576640 0.67108002 0.92653089
0.27822300 0.44956572 0.69457742
0.18303527 0.87595904 0.96809985
0.33218397 0.84315318 0.17612657
-0.00033955 0.96620460 0.07580663
0.26901337 0.97733376 0.08225196
0.21023655 0.84819340 0.35048545
0.10235924 0.92740701 0.26510480
0.50362883 0.83539053 0.22283594
0.06660683 0.71350940 0.48742817
0.18733021 0.77343876 0.60487284
0.03798004 0.89803805 0.62573333
0.07680425 0.88929618 0.44276960
0.02606644 0.74082788 0.69247971
0.11013016 0.75612180 0.84244531
0.05752333 0.94330157 0.83228481
0.22272487 0.89565972 0.75448990
0.51074227 0.18331962 0.01349488
0.61577823 0.12515618 0.13685749
0.54336574 0.43943442 0.24066381
0.58295273 0.30598244 0.13042196
0.51127645 0.00208586 0.28976456
0.65121002 0.06899703 0.32444463
0.42338483 0.17242991 0.20944359
0.54907200 0.21109196 0.30883207
0.45935530 0.09233313 0.46151670
0.52680804 0.06817555 0.69037795
0.38297419 0.19837942 0.61093668
0.56302285 0.23915209 0.58395467
0.48267544 0.19329686 0.83078391
0.53879080 0.04519146 0.90155822
0.39663264 0.09389089 0.95886148
0.64830842 0.23735054 0.74410039
0.47357659 0.39093106 0.01560595
0.45530745 0.53473770 0.13394051
0.41690448 0.68727879 0.21320842
0.63191298 0.68068841 0.90272476
0.56308205 0.44645495 0.41188917
0.40906100 0.57553173 0.41881333
0.56046198 0.60982466 0.31847560
0.42356791 0.37185701 0.61355747
0.60470954 0.40544353 0.63036385
0.49731630 0.53488673 0.57790748
0.61680593 0.62083605 0.48310140
0.53705561 0.39171386 0.80597035
0.50354943 0.54929589 0.91902664
0.42567626 0.51446627 0.75722599
0.60641039 0.58784266 0.72550348
0.60342669 0.64033742 0.12921354
0.50585880 0.75828190 0.04140992
0.61432191 0.84620902 0.93253223
0.33350947 0.78752912 0.00034907
0.54454851 0.82714397 0.42859162
0.38395407 0.91169671 0.37397860
0.62586229 0.94071050 0.11761468
0.32973910 0.74027223 0.44326691
0.72682182 0.75063964 0.45860864
0.28162243 0.91100123 0.53942604
0.65895492 0.92451834 0.52736501
0.32530098 0.62207473 0.61763320
0.51487607 0.73506653 0.79229570
0.37032703 0.80302880 0.66640813
0.43451002 0.90314715 0.81943837
0.70630857 0.02308609 0.92546363
0.79174198 0.16609694 0.98085673
0.76415429 0.29678839 0.12384133
0.94507586 0.22908781 0.03088108
0.85094328 0.15517394 0.18987620
0.96857363 0.06005688 0.29993071
0.86620257 0.18475131 0.40213856
0.98528685 0.25053148 0.26165017
0.77937761 0.06001906 0.51911693
0.89149453 0.19226680 0.61304456
0.73249472 0.24136494 0.53157078
0.96431907 0.56202409 0.60917449
0.60126940 0.90992206 0.74683198
0.89975085 0.02724989 0.95715486
0.65478311 0.28966890 0.93666798
0.84446957 0.33370515 0.91849268
0.71222405 0.43695831 0.01326490
0.00843513 0.43154928 0.15821703
0.89468189 0.54678066 0.08261832
0.90639228 0.48001645 0.87310251
0.68431359 0.40225382 0.29200733
0.85265933 0.43774843 0.27028283
0.74362187 0.57032483 0.33482005
0.95767889 0.59413099 0.27838318
0.72129621 0.40494585 0.48053101
0.88158774 0.42220121 0.65191855
0.76395084 0.59289670 0.61497362
0.85894066 0.50147250 0.45804626
0.72779606 0.41026768 0.79252757
0.02920250 0.36452073 0.95748095
0.77255460 0.56517810 0.91425356
0.05464325 0.61935938 0.79141230
0.74018892 0.73287458 0.04794492
0.92794584 0.73992439 0.12540827
0.76687575 0.02962765 0.12567787
0.92237805 0.83050744 0.95526690
0.69170726 0.74606381 0.27061904
0.04513289 0.73891682 0.29620815
0.74542632 0.92784876 0.33716701
0.80488582 0.86603591 0.14993155
0.86689550 0.79820135 0.32000270
0.90790786 0.68872571 0.46713527
0.62704626 0.74858630 0.62298668
0.83671029 0.88232531 0.50872510
0.75020180 0.79938087 0.77483997
0.87159407 0.71078540 0.83945364
0.77676026 0.88031973 0.96033916
0.88629750 0.90227760 0.76100836
KC3P opt. all (VASP)
1
14.378639 0.075710 0.497952
0.076907 14.262491 0.038624
0.421320 0.033338 12.321950
C Si O
13 65 138
Direct configuration= 42
-0.01699343 0.00648933 -0.00918493
0.05683664 0.02718615 0.90259721
0.18792578 0.68120583 0.10105502
0.26643975 0.64090781 0.04693416
0.17692852 0.53788824 0.38987772
0.12740806 0.88876517 0.35881685
0.15231908 0.77017360 0.11619813
0.06463191 0.70424540 0.77315146
0.48186262 0.13257683 0.93681966
0.37173430 0.36934924 0.22064270
0.31458247 0.69974390 0.95675558
0.34246090 0.68808949 0.84835455
0.59902815 0.42798082 0.31303536
0.15078827 0.19602697 0.09259733
0.07673372 0.04437414 0.26417005
0.20376865 0.17007908 0.37457403
0.97793980 0.17332752 0.68897010
0.19048867 0.17968972 0.64566197
0.98282278 0.95055044 0.72307810
0.14845141 0.11729894 0.87978061
0.07924612 0.43537098 0.03621294
0.21779919 0.55705018 0.14910600
0.05675073 0.34124180 0.25360120
-0.00493556 0.45574228 0.65064019
0.27250059 0.41042601 0.81527851
0.94933893 0.29451028 0.91876665
0.11354768 0.51927274 0.83952242
0.87726476 0.56756667 0.95345860
0.25486033 0.86084968 0.07606316
0.02744950 0.75809316 0.17085820
0.00966844 0.65370534 0.38847338
0.07765064 0.79231352 0.57703421
0.14947546 0.86417021 0.85138365
0.29506928 0.07095910 0.01153323
0.53374474 0.20273029 0.15974797
0.49070886 0.89426406 0.33195117
0.54113306 0.10170234 0.35504030
0.35748069 0.11173429 0.52977113
0.54919804 0.18315386 0.70987558
0.26698292 0.84448448 0.64442383
0.46665408 0.41944207 0.14333557
0.50525223 0.61603983 0.19444934
0.36622890 0.25725449 0.28396219
0.51730684 0.55456552 0.44806370
0.14693682 0.35550138 0.48621672
0.49668750 0.44647021 0.66449591
0.36346598 0.29877524 0.55154938
0.46117429 0.44165069 0.89769275
0.62579740 0.71879446 0.03187991
0.43189035 0.78625856 0.14591671
0.30061073 0.84832418 0.42656871
0.32179318 0.63132939 0.48589912
0.63100554 0.81716127 0.51102928
0.32024214 0.57978668 0.74227740
0.41059990 0.79232392 0.78968506
0.67249226 0.92690662 -0.00792759
0.83791883 0.21910427 0.08108987
0.66103292 0.03481612 0.19064780
0.91822587 0.16304180 0.28708099
0.75909751 0.95809772 0.46897719
0.81878038 0.16898977 0.52074734
0.51954334 0.98565559 0.79161828
0.79060681 0.05656571 0.99881565
0.67796583 0.33324552 0.05336860
0.92119007 0.51117683 0.20227329
0.77877524 0.46150603 0.37764532
0.65514807 0.32176612 0.55670196
0.85767480 0.52480652 0.58469350
0.64604169 0.33217130 0.81739146
0.78741011 0.44302553 0.89884748
0.55396810 0.62859127 0.83908608
0.84318389 0.79787925 0.05169164
0.67025118 0.65391155 0.34997447
0.77153121 0.83101074 0.26830048
0.65776323 0.63242486 0.61509072
0.84480433 0.77849165 0.44834627
0.63984478 0.81404149 0.80516836
0.84620865 0.82471058 0.85185199
0.10473118 0.10422512 0.15622786
0.12366522 0.29810933 0.14254310
0.26094803 0.16790995 0.07325794
0.14116036 0.07950287 0.35861223
0.29372907 0.12731768 0.42915050
0.13673075 0.25257164 0.43174924
0.25600410 0.22523465 0.27489786
0.08052906 0.17972750 0.61814547
0.25787394 0.08623532 0.61510351
0.97597120 0.23679741 0.80012672
0.37804787 0.29043257 0.41975859
0.97181660 0.06032198 0.70989755
0.24290182 0.05906740 0.89770552
0.11744570 0.19591158 0.96932483
0.18084350 0.18537507 0.77577237
0.07013526 0.53421280 0.96490186
0.17451134 0.46314969 0.10163821
0.05631497 0.38588703 0.56157879
0.19811008 0.43898032 0.41352517
0.08335633 0.55424678 0.39120804
0.22156521 0.55809716 0.28276325
0.06423548 0.45692217 0.74804206
0.23572737 0.29127876 0.58080490
0.17624153 0.41153064 0.88430914
0.21901585 0.59109097 0.46345902
0.35847485 0.38776225 0.88715072
0.21601282 0.57164368 0.81175759
0.92509081 0.67019853 0.92636593
0.27809596 0.44924986 0.69450944
0.18180939 0.87629879 0.96849550
0.33315837 0.84214080 0.17472109
-0.00181948 0.96685709 0.07606460
0.27040820 0.97650967 0.08115318
0.21129070 0.84942130 0.34901723
0.10237722 0.92786104 0.26488485
0.50540720 0.83499623 0.22384884
0.06663107 0.71379858 0.48679398
0.18800430 0.77330063 0.60507866
0.03927893 0.89798099 0.62524336
0.07744198 0.88921327 0.44137526
0.02534879 0.74079513 0.69341327
0.11016373 0.75604076 0.84136100
0.05761876 0.94344816 0.83155670
0.22321639 0.89616955 0.75427583
0.50978394 0.18328554 0.01358217
0.61444299 0.12431440 0.13575316
0.54282999 0.44019287 0.23931074
0.58245371 0.30580002 0.13139563
0.51164127 0.00193495 0.28985327
0.65229458 0.06896341 0.32400384
0.42203750 0.17512078 0.20602765
0.54833102 0.20917022 0.30995847
0.46023578 0.09127530 0.46179049
0.52730757 0.06830238 0.69040785
0.38313324 0.19820984 0.61002991
0.56295491 0.23884117 0.58475906
0.48264487 0.19359617 0.83068297
0.53969030 0.04572465 0.90136540
0.39651544 0.09303782 0.95836250
0.64861776 0.23762438 0.74338195
0.47491468 0.39170602 0.01480375
0.45506331 0.53405255 0.13381628
0.41659303 0.68683406 0.21330586
0.63298636 0.68190777 0.90236779
0.56205300 0.44729621 0.41224810
0.40832372 0.57618074 0.41897524
0.55948244 0.61094405 0.31873514
0.42372796 0.37201689 0.61255817
0.60444592 0.40606020 0.62937061
0.49692845 0.53513937 0.57806646
0.61648109 0.62099770 0.48342518
0.53672623 0.39167677 0.80523214
0.50401016 0.55007748 0.91816222
0.42554051 0.51430487 0.75726431
0.60671159 0.58876558 0.72589885
0.60405183 0.63968358 0.12870778
0.50705046 0.75743828 0.04291807
0.61272995 0.84763336 0.93360432
0.33377770 0.78728679 -0.00101728
0.54506426 0.82710157 0.42876073
0.38317241 0.91043282 0.37408478
0.62640961 0.94114884 0.11723839
0.32935290 0.73995157 0.44321435
0.72715701 0.75046125 0.45884704
0.28129806 0.91132841 0.53845647
0.65942677 0.92447187 0.52865528
0.32448452 0.62237677 0.61809649
0.51611409 0.73668072 0.79328923
0.37086578 0.80347889 0.66643762
0.43356362 0.90382120 0.81907888
0.70674955 0.02414884 0.92571266
0.79092690 0.16685991 0.98183530
0.76302893 0.29670593 0.12439851
0.94456453 0.22878542 0.03042617
0.85144427 0.15659836 0.19056813
0.96860333 0.06045997 0.30042016
0.86591912 0.18541553 0.40204601
0.98670781 0.25060289 0.26203617
0.78034870 0.05924462 0.51831116
0.89167717 0.19177413 0.61311979
0.73263732 0.23978813 0.53352383
0.96443716 0.56289303 0.60874381
0.60184839 0.91002194 0.74742510
0.89928442 0.02669876 0.95607550
0.65321544 0.28912314 0.93722210
0.84379878 0.33337813 0.91782012
0.71147453 0.43568307 0.01323980
0.00818902 0.43244665 0.15784923
0.89414022 0.54871463 0.08332141
0.90622232 0.47993983 0.87427454
0.68413426 0.40390744 0.29156199
0.85305291 0.43755323 0.27047110
0.74250240 0.56943749 0.33552820
0.95731730 0.59407989 0.27860925
0.72060724 0.40245703 0.47950088
0.88240987 0.42357277 0.65176060
0.76401191 0.59311681 0.61471713
0.85769862 0.50022604 0.45877273
0.72727216 0.40944249 0.79265144
0.02901615 0.36418242 0.95730250
0.77142295 0.56409440 0.91530733
0.05451690 0.61859505 0.79032266
0.74022113 0.73298758 0.04818957
0.92935055 0.74050150 0.12419968
0.76719116 0.03169889 0.12767110
0.92149063 0.83034528 0.95454687
0.69168125 0.74574414 0.27080695
0.04513378 0.73888905 0.29532609
0.74492065 0.92696836 0.33908780
0.80474028 0.86561556 0.15070560
0.86698461 0.79702441 0.31961265
0.90803807 0.68818695 0.46699856
0.62592154 0.74829744 0.62248176
0.83775998 0.88063438 0.50898466
0.74932128 0.79919323 0.77645685
0.86942578 0.71060231 0.83732565
0.77697525 0.88011813 0.96153679
0.88709892 0.90117912 0.76127670
KC3P opt. all (VASP)
1
14.372855 0.077076 0.503558
0.078131 14.271182 0.040642
0.425769 0.035100 12.327123
C Si O
13 65 138
Direct configuration= 43
-0.01749646 0.00652285 -0.00978393
0.05673347 0.02711916 0.90232436
0.18804600 0.68159633 0.10126121
0.26619494 0.64103543 0.04647672
0.17696126 0.53763510 0.38982574
0.12644702 0.88906849 0.35921808
0.15347754 0.77057405 0.11569432
0.06445391 0.70500200 0.77221357
0.48164842 0.13218368 0.93687217
0.37169936 0.36949331 0.21975701
0.31499776 0.69972292 0.95671251
0.34290692 0.68804457 0.84824192
0.59977299 0.42832711 0.31367040
0.15073523 0.19606443 0.09263859
0.07679824 0.04457424 0.26458516
0.20414762 0.17008344 0.37472631
0.97779708 0.17333194 0.68929012
0.19054908 0.18024290 0.64573452
0.98276896 0.95057721 0.72274750
0.14845065 0.11730879 0.87965557
0.07918051 0.43539333 0.03599747
0.21842860 0.55619927 0.14903347
0.05722906 0.34151807 0.25342657
-0.00475334 0.45630993 0.65090745
0.27284764 0.41035766 0.81586670
0.94904179 0.29449300 0.91872012
0.11353961 0.51912294 0.83987346
0.87638958 0.56708879 0.95374050
0.25527769 0.86090706 0.07584800
0.02871923 0.75777225 0.17018932
0.00968403 0.65373700 0.38819879
0.07765271 0.79194946 0.57752241
0.14952537 0.86426090 0.85098558
0.29515860 0.07092765 0.01121831
0.53354944 0.20225125 0.15944421
0.49133539 0.89398272 0.33209977
0.54211283 0.10082475 0.35600978
0.35783586 0.11137369 0.52933660
0.54924881 0.18301306 0.71028731
0.26716694 0.84467362 0.64460174
0.46708166 0.41918480 0.14292926
0.50533024 0.61614927 0.19460308
0.36599082 0.25736248 0.28371211
0.51735556 0.55491769 0.44826157
0.14708546 0.35565704 0.48594276
0.49677163 0.44646076 0.66430824
0.36357497 0.29873388 0.55104364
0.46126531 0.44206613 0.89738975
0.62613047 0.71849568 0.03246468
0.43269337 0.78617946 0.14678283
0.30055470 0.84874732 0.42669853
0.32160124 0.63134807 0.48640709
0.63104492 0.81731030 0.51099727
0.32029920 0.57999808 0.74274152
0.41059305 0.79271534 0.78953834
0.67180945 0.92698226 -0.00860688
0.83747359 0.21908575 0.08150711
0.66057021 0.03447548 0.19048971
0.91828599 0.16364868 0.28718492
0.75975935 0.95731583 0.46962461
0.81905386 0.16856576 0.52086153
0.51973022 0.98576495 0.79186363
0.79037633 0.05652514 0.99951750
0.67758305 0.33262082 0.05344676
0.92087746 0.51126280 0.20258497
0.77812769 0.46077934 0.37736375
0.65501439 0.32098172 0.55732331
0.85818620 0.52505662 0.58408047
0.64567372 0.33201235 0.81791131
0.78702824 0.44276381 0.89897044
0.55429282 0.62897189 0.83906306
0.84307097 0.79804295 0.05222057
0.67002662 0.65380837 0.34971388
0.77137265 0.83105193 0.26848146
0.65774910 0.63257979 0.61479581
0.84492818 0.77804569 0.44783352
0.63907507 0.81365301 0.80542638
0.84587378 0.82511316 0.85186008
0.10506730 0.10412027 0.15673801
0.12379369 0.29801207 0.14221856
0.26106950 0.16751382 0.07300685
0.14114667 0.07952711 0.35907685
0.29427516 0.12718397 0.42883210
0.13734119 0.25288566 0.43151024
0.25572975 0.22515302 0.27497611
0.08057392 0.17954712 0.61835840
0.25778592 0.08673050 0.61489290
0.97565668 0.23687111 0.80038989
0.37784944 0.29033453 0.41940129
0.97121059 0.06050022 0.71020705
0.24291234 0.05884104 0.89785327
0.11726782 0.19560069 0.96944131
0.18062642 0.18579163 0.77596791
0.06989699 0.53436809 0.96468708
0.17453105 0.46336668 0.10139588
0.05613431 0.38647776 0.56142772
0.19791035 0.43923860 0.41335712
0.08347540 0.55430398 0.39121992
0.22211220 0.55747274 0.28232697
0.06441171 0.45710087 0.74797057
0.23585948 0.29169498 0.58122783
0.17637900 0.41140580 0.88448264
0.21900674 0.59131926 0.46357860
0.35823286 0.38844804 0.88833293
0.21610979 0.57161070 0.81226539
0.92470962 0.66970200 0.92627342
0.27802430 0.44907194 0.69447124
0.18111735 0.87649027 0.96871901
0.33370883 0.84157052 0.17392869
-0.00265490 0.96722481 0.07621058
0.27119584 0.97604539 0.08053341
0.21188601 0.85011315 0.34818907
0.10238740 0.92811686 0.26476081
0.50641066 0.83477379 0.22441891
0.06664493 0.71396157 0.48643650
0.18838471 0.77322272 0.60519436
0.04001219 0.89794877 0.62496662
0.07780234 0.88916667 0.44058914
0.02494347 0.74077663 0.69393975
0.11018300 0.75599523 0.84074990
0.05767283 0.94353082 0.83114628
0.22349384 0.89645675 0.75415488
0.50924302 0.18326643 0.01363183
0.61368976 0.12384041 0.13513154
0.54252796 0.44062038 0.23854831
0.58217178 0.30569718 0.13194464
0.51184715 0.00184988 0.28990312
0.65290685 0.06894442 0.32375492
0.42127786 0.17663732 0.20410268
0.54791262 0.20808748 0.31059395
0.46073273 0.09067921 0.46194455
0.52758949 0.06837378 0.69042445
0.38322329 0.19811440 0.60951882
0.56291636 0.23866592 0.58521249
0.48262762 0.19376481 0.83062605
0.54019800 0.04602497 0.90125623
0.39644950 0.09255728 0.95808147
0.64879255 0.23777872 0.74297686
0.47567009 0.39214259 0.01435089
0.45492560 0.53366658 0.13374649
0.41641725 0.68658353 0.21336099
0.63359220 0.68259468 0.90216591
0.56147203 0.44777022 0.41245074
0.40790750 0.57654643 0.41906673
0.55892942 0.61157476 0.31888170
0.42381859 0.37210707 0.61199488
0.60429738 0.40640778 0.62881087
0.49670948 0.53528173 0.57815620
0.61629764 0.62108876 0.48360779
0.53654054 0.39165600 0.80481626
0.50427039 0.55051788 0.91767470
0.42546390 0.51421395 0.75728600
0.60688141 0.58928546 0.72612139
0.60440486 0.63931522 0.12842255
0.50772266 0.75696269 0.04376761
0.61183100 0.84843583 0.93420905
0.33392951 0.78715040 -0.00178742
0.54535531 0.82707761 0.42885579
0.38273130 0.90972083 0.37414519
0.62671859 0.94139579 0.11702599
0.32913497 0.73977096 0.44318497
0.72734614 0.75036068 0.45898126
0.28111524 0.91151289 0.53791014
0.65969271 0.92444548 0.52938224
0.32402355 0.62254696 0.61835793
0.51681242 0.73758988 0.79384833
0.37116981 0.80373241 0.66645392
0.43302952 0.90420109 0.81887661
0.70699829 0.02474751 0.92585263
0.79046651 0.16728971 0.98238706
0.76239360 0.29665952 0.12471307
0.94427609 0.22861516 0.03017008
0.85172671 0.15740072 0.19095762
0.96861992 0.06068701 0.30069593
0.86575912 0.18578978 0.40199388
0.98750969 0.25064294 0.26225303
0.78089709 0.05880831 0.51785670
0.89178026 0.19149654 0.61316218
0.73271735 0.23889953 0.53462473
0.96450388 0.56338261 0.60850089
0.60217499 0.91007808 0.74775908
0.89902152 0.02638844 0.95546749
0.65233052 0.28881576 0.93753522
0.84342041 0.33319404 0.91744144
0.71105160 0.43496470 0.01322621
0.00805015 0.43295229 0.15764192
0.89383414 0.54980417 0.08371761
0.90612605 0.47989654 0.87493517
0.68403304 0.40483913 0.29131082
0.85327501 0.43744319 0.27057705
0.74187042 0.56893761 0.33592797
0.95711315 0.59405111 0.27873684
0.72021888 0.40105506 0.47892104
0.88287383 0.42434543 0.65167098
0.76404643 0.59324085 0.61457251
0.85699748 0.49952385 0.45918294
0.72697650 0.40897763 0.79272163
0.02891106 0.36399187 0.95720206
0.77078401 0.56348385 0.91590193
0.05444597 0.61816458 0.78970874
0.74023922 0.73305120 0.04832743
0.93014370 0.74082665 0.12351778
0.76736843 0.03286551 0.12879398
0.92098999 0.83025410 0.95414152
0.69166654 0.74556401 0.27091291
0.04513454 0.73887350 0.29482898
0.74463475 0.92647218 0.34017070
0.80465794 0.86537866 0.15114198
0.86703511 0.79636138 0.31939297
0.90811165 0.68788342 0.46692153
0.62528692 0.74813487 0.62219776
0.83835248 0.87968160 0.50913072
0.74882384 0.79908740 0.77736854
0.86820262 0.71049963 0.83612740
0.77709626 0.88000438 0.96221169
0.88755125 0.90056013 0.76142773
KC3P opt. all (VASP)
1
14.363537 0.078912 0.506016
0.079668 14.290083 0.044672
0.427269 0.038640 12.336199
C Si O
13 65 138
Direct configuration= 44
-0.01792619 0.00654439 -0.01053381
0.05687920 0.02704424 0.90163701
0.18866010 0.68170759 0.10150548
0.26597944 0.64156275 0.04564793
0.17683744 0.53774863 0.38930477
0.12789983 0.88931124 0.35637238
0.15486283 0.77145899 0.11531280
0.06424919 0.70428311 0.77222855
0.48150953 0.13185109 0.93671701
0.37150314 0.36981559 0.21810129
0.31567889 0.69916925 0.95610870
0.34362696 0.68799051 0.84787959
0.60098919 0.42840721 0.31341639
0.15080143 0.19589111 0.09268590
0.07700451 0.04455726 0.26488513
0.20466004 0.17020330 0.37486146
0.97769986 0.17344078 0.68989903
0.19068998 0.18101698 0.64575565
0.98254879 0.95058752 0.72254923
0.14806822 0.11725536 0.87968212
0.07925620 0.43542793 0.03581788
0.21912067 0.55536818 0.14901780
0.05799577 0.34190207 0.25315556
-0.00436554 0.45717283 0.65116258
0.27300819 0.41053817 0.81636416
0.94880081 0.29442769 0.91858161
0.11361215 0.51877866 0.83980145
0.87519217 0.56722684 0.95435635
0.25588639 0.86050558 0.07581022
0.03056310 0.75720255 0.16897839
0.00999629 0.65380192 0.38740013
0.07799527 0.79129215 0.57801284
0.14921058 0.86497443 0.85077652
0.29524409 0.07097939 0.01044325
0.53275901 0.20123998 0.15880797
0.49187234 0.89392139 0.33274326
0.54278018 0.09929119 0.35760232
0.35832438 0.11080845 0.52869187
0.54929595 0.18299773 0.71106263
0.26760782 0.84498934 0.64488377
0.46759885 0.41878845 0.14198143
0.50537651 0.61620038 0.19456938
0.36538651 0.25813798 0.28334978
0.51689834 0.55510930 0.44877390
0.14691815 0.35579051 0.48594768
0.49680385 0.44628953 0.66348016
0.36356902 0.29865870 0.55020511
0.46145910 0.44274847 0.89709955
0.62660307 0.71786855 0.03350308
0.43380815 0.78588746 0.14836367
0.30015051 0.84888999 0.42688025
0.32123283 0.63128740 0.48725139
0.63121358 0.81736404 0.51090562
0.32028707 0.58052998 0.74340122
0.41050421 0.79335936 0.78956153
0.67107545 0.92826895 -0.00946905
0.83712212 0.21926133 0.08267329
0.66043036 0.03439124 0.19007598
0.91852119 0.16508306 0.28756653
0.76070444 0.95636678 0.47051836
0.81939876 0.16774899 0.52107784
0.51999668 0.98580921 0.79180653
0.79018362 0.05670042 0.00072947
0.67701206 0.33145695 0.05343491
0.92072370 0.51143803 0.20314502
0.77701803 0.45947988 0.37714734
0.65479608 0.31974484 0.55781364
0.85879039 0.52532613 0.58360442
0.64502874 0.33164100 0.81898835
0.78676581 0.44193530 0.89883217
0.55477709 0.62937672 0.83877618
0.84261611 0.79795247 0.05291865
0.66971996 0.65359683 0.34937577
0.77118478 0.83127346 0.26904486
0.65788597 0.63289943 0.61424854
0.84493478 0.77701655 0.44706981
0.63728556 0.81326894 0.80599618
0.84471156 0.82605523 0.85221083
0.10554286 0.10404159 0.15748879
0.12408028 0.29796027 0.14156504
0.26117831 0.16682427 0.07284844
0.14109423 0.07973996 0.35987077
0.29519864 0.12684889 0.42800277
0.13814927 0.25325508 0.43120473
0.25546895 0.22497020 0.27481847
0.08068874 0.17946050 0.61854975
0.25778430 0.08782692 0.61446670
0.97523330 0.23687064 0.80063817
0.37747170 0.29036199 0.41854062
0.97022344 0.06052461 0.71084566
0.24283271 0.05850537 0.89808033
0.11690856 0.19503539 0.96967921
0.18042999 0.18663401 0.77626344
0.06937167 0.53455993 0.96497590
0.17459503 0.46340170 0.10086035
0.05609324 0.38741569 0.56111206
0.19769415 0.43955286 0.41345540
0.08385334 0.55444055 0.39138574
0.22313160 0.55643978 0.28159743
0.06459168 0.45692513 0.74751175
0.23609896 0.29224222 0.58188174
0.17653187 0.41139363 0.88488648
0.21887482 0.59128268 0.46348510
0.35780885 0.38973347 0.88970364
0.21657405 0.57178235 0.81314359
0.92362397 0.66961164 0.92556734
0.27796714 0.44867973 0.69510722
0.18008037 0.87671295 0.96880061
0.33447373 0.84097288 0.17231106
-0.00403639 0.96817414 0.07622438
0.27276862 0.97578494 0.07985016
0.21197019 0.85149727 0.34714153
0.10224649 0.92890192 0.26456255
0.50817258 0.83437817 0.22537604
0.06669550 0.71440635 0.48612857
0.18855409 0.77328981 0.60575614
0.04135561 0.89764052 0.62432938
0.07644023 0.88896137 0.44236690
0.02394480 0.74133285 0.69369127
0.11023699 0.75581590 0.83946431
0.05813851 0.94337475 0.83033142
0.22405281 0.89665505 0.75393846
0.50831534 0.18316162 0.01319621
0.61276753 0.12270620 0.13434725
0.54316077 0.44128931 0.23882414
0.58157944 0.30559381 0.13284789
0.51232162 0.00173532 0.29041425
0.65471331 0.06860945 0.32348008
0.42028167 0.17923872 0.20117040
0.54689510 0.20637135 0.31121656
0.46160677 0.08939380 0.46285045
0.52810022 0.06794208 0.69084648
0.38357769 0.19813903 0.60867793
0.56267658 0.23824706 0.58606775
0.48262949 0.19404180 0.83022684
0.54050558 0.04652495 0.90110879
0.39697561 0.09166470 0.95717350
0.64891326 0.23792639 0.74248995
0.47702656 0.39310920 0.01365295
0.45449318 0.53329635 0.13370553
0.41636334 0.68609166 0.21357302
0.63450915 0.68345542 0.90226967
0.56072077 0.44861720 0.41252688
0.40755186 0.57710091 0.41945325
0.55822427 0.61273098 0.31929349
0.42398251 0.37227340 0.61114428
0.60424280 0.40680632 0.62790172
0.49646206 0.53554117 0.57816186
0.61613015 0.62135302 0.48401612
0.53616614 0.39159206 0.80430311
0.50467642 0.55138843 0.91686336
0.42546901 0.51394071 0.75754063
0.60702512 0.59000923 0.72629549
0.60512175 0.63855536 0.12768265
0.50916523 0.75634046 0.04488294
0.61045662 0.84967750 0.93493747
0.33380720 0.78666392 -0.00347943
0.54595753 0.82727930 0.42908218
0.38316750 0.90854800 0.37375314
0.62724260 0.94150697 0.11640669
0.32888885 0.73966877 0.44349505
0.72752901 0.75029482 0.45914525
0.28066496 0.91182177 0.53721263
0.66019282 0.92428677 0.53094671
0.32343780 0.62283609 0.61908096
0.51811608 0.73941335 0.79452326
0.37142663 0.80414710 0.66658402
0.43250708 0.90528285 0.81828150
0.70689156 0.02489025 0.92646633
0.78958371 0.16762900 0.98333152
0.76139768 0.29649391 0.12516475
0.94378469 0.22845765 0.02963472
0.85198728 0.15890244 0.19140049
0.96856405 0.06089999 0.30119719
0.86554258 0.18653500 0.40208883
0.98863241 0.25056890 0.26280564
0.78200826 0.05810796 0.51711883
0.89186702 0.19112496 0.61315475
0.73273826 0.23747221 0.53686069
0.96463084 0.56398479 0.60789120
0.60266914 0.91015429 0.74810383
0.89842049 0.02598559 0.95469710
0.65063619 0.28806776 0.93797279
0.84250649 0.33313660 0.91681039
0.71012130 0.43409375 0.01359546
0.00782870 0.43370499 0.15704901
0.89305899 0.55134044 0.08470697
0.90587903 0.47958819 0.87582102
0.68283857 0.40677971 0.29116775
0.85343232 0.43722016 0.27080121
0.74076117 0.56842820 0.33651335
0.95676350 0.59408625 0.27925829
0.71952582 0.39844016 0.47818998
0.88379024 0.42549443 0.65170669
0.76406321 0.59352478 0.61434249
0.85607926 0.49842729 0.45904764
0.72622400 0.40852046 0.79321249
0.02872153 0.36365073 0.95729636
0.76942158 0.56238557 0.91693114
0.05476820 0.61884319 0.78846794
0.74041616 0.73296374 0.04865386
0.93159459 0.74162682 0.12263406
0.76736787 0.03428633 0.13021209
0.92051094 0.83031599 0.95312831
0.69167135 0.74552663 0.27113936
0.04506090 0.73849347 0.29451291
0.74425914 0.92554743 0.34201764
0.80470782 0.86525390 0.15205215
0.86686999 0.79532498 0.31921040
0.90804766 0.68708710 0.46669186
0.62433021 0.74797279 0.62174870
0.83973261 0.87823614 0.50956553
0.74753097 0.79930067 0.77857990
0.86699694 0.70881876 0.83460230
0.77715396 0.87956617 0.96278448
0.88848199 0.89992137 0.76138036
KC3P opt. all (VASP)
1
14.359746 0.079659 0.507016
0.080293 14.297774 0.046312
0.427879 0.040080 12.339892
C Si O
13 65 138
Direct configuration= 45
-0.01810113 0.00655325 -0.01083868
0.05693856 0.02701385 0.90135753
0.18891012 0.68175275 0.10160473
0.26589170 0.64177713 0.04531090
0.17678704 0.53779483 0.38909294
0.12849145 0.88941010 0.35521514
0.15542685 0.77181857 0.11515742
0.06416586 0.70399099 0.77223475
0.48145300 0.13171596 0.93665397
0.37142329 0.36994672 0.21742804
0.31595626 0.69894428 0.95586320
0.34392016 0.68796854 0.84773221
0.60148440 0.42843973 0.31331299
0.15082840 0.19582067 0.09270516
0.07708849 0.04455031 0.26500709
0.20486868 0.17025197 0.37491635
0.97766025 0.17348495 0.69014661
0.19074732 0.18133152 0.64576412
0.98245916 0.95059174 0.72246864
0.14791250 0.11723366 0.87969296
0.07928701 0.43544200 0.03574485
0.21940250 0.55503041 0.14901147
0.05830794 0.34205810 0.25304525
-0.00420768 0.45752343 0.65126617
0.27307355 0.41061146 0.81656639
0.94870269 0.29440118 0.91852532
0.11364170 0.51863875 0.83977220
0.87470460 0.56728294 0.95460685
0.25613426 0.86034240 0.07579485
0.03131393 0.75697107 0.16848592
0.01012345 0.65382837 0.38707535
0.07813476 0.79102497 0.57821230
0.14908239 0.86526442 0.85069145
0.29527892 0.07100049 0.01012810
0.53243723 0.20082915 0.15854948
0.49209094 0.89389638 0.33300486
0.54305190 0.09866781 0.35824999
0.35852333 0.11057880 0.52842975
0.54931512 0.18299142 0.71137787
0.26778731 0.84511759 0.64499836
0.46780948 0.41862745 0.14159605
0.50539535 0.61622115 0.19455567
0.36514044 0.25845319 0.28320242
0.51671215 0.55518714 0.44898223
0.14685001 0.35584475 0.48594968
0.49681700 0.44622003 0.66314347
0.36356663 0.29862823 0.54986418
0.46153799 0.44302576 0.89698145
0.62679548 0.71761358 0.03392534
0.43426201 0.78576858 0.14900638
0.29998593 0.84894796 0.42695415
0.32108280 0.63126268 0.48759472
0.63128226 0.81738588 0.51086833
0.32028209 0.58074606 0.74366939
0.41046802 0.79362107 0.78957088
0.67077657 0.92879194 -0.00981971
0.83697897 0.21933259 0.08314747
0.66037343 0.03435706 0.18990778
0.91861689 0.16566588 0.28772149
0.76108925 0.95598098 0.47088180
0.81953921 0.16741704 0.52116586
0.52010517 0.98582718 0.79178329
0.79010510 0.05677154 0.00122226
0.67677961 0.33098404 0.05343029
0.92066107 0.51150919 0.20337274
0.77656627 0.45895191 0.37705962
0.65470721 0.31924218 0.55801319
0.85903640 0.52543566 0.58341077
0.64476610 0.33149003 0.81942638
0.78665899 0.44159865 0.89877608
0.55497426 0.62954123 0.83865943
0.84243088 0.79791566 0.05320254
0.66959511 0.65351091 0.34923835
0.77110826 0.83136343 0.26927393
0.65794171 0.63302936 0.61402597
0.84493754 0.77659843 0.44675942
0.63655693 0.81311291 0.80622808
0.84423830 0.82643808 0.85235343
0.10573648 0.10400952 0.15779403
0.12419699 0.29793927 0.14129929
0.26122264 0.16654408 0.07278412
0.14107284 0.07982637 0.36019357
0.29557469 0.12671275 0.42766552
0.13847829 0.25340518 0.43108039
0.25536277 0.22489594 0.27475442
0.08073549 0.17942528 0.61862755
0.25778361 0.08827251 0.61429327
0.97506091 0.23687045 0.80073916
0.37731793 0.29037325 0.41819071
0.96982148 0.06053450 0.71110541
0.24280029 0.05836895 0.89817271
0.11676230 0.19480568 0.96977605
0.18034997 0.18697631 0.77638352
0.06915776 0.53463789 0.96509335
0.17462110 0.46341599 0.10064260
0.05607649 0.38779687 0.56098360
0.19760611 0.43968057 0.41349535
0.08400722 0.55449602 0.39145311
0.22354672 0.55602004 0.28130084
0.06466497 0.45685375 0.74732519
0.23619643 0.29246452 0.58214753
0.17659410 0.41138863 0.88505068
0.21882110 0.59126783 0.46344710
0.35763612 0.39025571 0.89026084
0.21676305 0.57185199 0.81350061
0.92318195 0.66957504 0.92528035
0.27794386 0.44852029 0.69536587
0.17965813 0.87680349 0.96883386
0.33478525 0.84073014 0.17165334
-0.00459893 0.96855999 0.07622999
0.27340903 0.97567909 0.07957224
0.21200445 0.85205983 0.34671541
0.10218909 0.92922097 0.26448186
0.50888996 0.83421721 0.22576511
0.06671609 0.71458711 0.48600331
0.18862304 0.77331701 0.60598453
0.04190264 0.89751526 0.62407019
0.07588557 0.88887784 0.44308989
0.02353816 0.74155895 0.69359026
0.11025902 0.75574316 0.83894160
0.05832815 0.94331138 0.83000007
0.22428041 0.89673563 0.75385039
0.50793764 0.18311912 0.01301919
0.61239210 0.12224542 0.13402859
0.54341839 0.44156107 0.23893615
0.58133823 0.30555174 0.13321523
0.51251479 0.00168869 0.29062204
0.65544887 0.06847326 0.32336821
0.41987605 0.18029618 0.19997788
0.54648084 0.20567397 0.31147003
0.46196266 0.08887132 0.46321888
0.52830817 0.06776659 0.69101809
0.38372201 0.19814910 0.60833598
0.56257894 0.23807678 0.58641558
0.48263025 0.19415439 0.83006448
0.54063080 0.04672812 0.90104875
0.39718989 0.09130206 0.95680438
0.64896242 0.23798645 0.74229194
0.47757885 0.39350199 0.01336891
0.45431712 0.53314593 0.13368896
0.41634140 0.68589176 0.21365930
0.63488246 0.68380513 0.90231167
0.56041485 0.44896141 0.41255780
0.40740702 0.57732621 0.41961037
0.55793709 0.61320082 0.31946084
0.42404927 0.37234107 0.61079839
0.60422059 0.40696837 0.62753201
0.49636131 0.53564661 0.57816415
0.61606193 0.62146038 0.48418213
0.53601372 0.39156615 0.80409450
0.50484173 0.55174226 0.91653332
0.42547109 0.51382965 0.75764420
0.60708360 0.59030332 0.72636617
0.60541370 0.63824662 0.12738184
0.50975258 0.75608742 0.04533638
0.60989695 0.85018206 0.93523361
0.33375747 0.78646641 -0.00416734
0.54620272 0.82736121 0.42917415
0.38334516 0.90807142 0.37359384
0.62745597 0.94155219 0.11615481
0.32878863 0.73962722 0.44362116
0.72760346 0.75026803 0.45921192
0.28048164 0.91194738 0.53692903
0.66039641 0.92422209 0.53158281
0.32319927 0.62295354 0.61937496
0.51864679 0.74015420 0.79479733
0.37153118 0.80431559 0.66663684
0.43229434 0.90572252 0.81803944
0.70684808 0.02494821 0.92671585
0.78922422 0.16776682 0.98371558
0.76099217 0.29642661 0.12534852
0.94358463 0.22839373 0.02941710
0.85209331 0.15951262 0.19158034
0.96854128 0.06098649 0.30140098
0.86545438 0.18683783 0.40212735
0.98908953 0.25053869 0.26303024
0.78246074 0.05782338 0.51681880
0.89190236 0.19097396 0.61315176
0.73274675 0.23689198 0.53777003
0.96468254 0.56422955 0.60764321
0.60287033 0.91018520 0.74824395
0.89817581 0.02582200 0.95438396
0.64994632 0.28776385 0.93815096
0.84213439 0.33311336 0.91655389
0.70974254 0.43373983 0.01374580
0.00773852 0.43401093 0.15680786
0.89274329 0.55196466 0.08510913
0.90577843 0.47946281 0.87618127
0.68235216 0.40756836 0.29110943
0.85349637 0.43712949 0.27089237
0.74030952 0.56822119 0.33675153
0.95662111 0.59410050 0.27947034
0.71924375 0.39737767 0.47789314
0.88416333 0.42596129 0.65172098
0.76407004 0.59364018 0.61424892
0.85570543 0.49798176 0.45899285
0.72591761 0.40833468 0.79341220
0.02864436 0.36351210 0.95733476
0.76886685 0.56193924 0.91734989
0.05489941 0.61911905 0.78796331
0.74048820 0.73292816 0.04878658
0.93218534 0.74195199 0.12227450
0.76736754 0.03486356 0.13078852
0.92031592 0.83034127 0.95271637
0.69167331 0.74551141 0.27123144
0.04503094 0.73833907 0.29438445
0.74410618 0.92517148 0.34276877
0.80472810 0.86520311 0.15242224
0.86680280 0.79490385 0.31913632
0.90802164 0.68676353 0.46659858
0.62394068 0.74790703 0.62156621
0.84029459 0.87764865 0.50974238
0.74700450 0.79938728 0.77907253
0.86650614 0.70813594 0.83398252
0.77717745 0.87938804 0.96301744
0.88886099 0.89966175 0.76136109
KC3P opt. all (VASP)
1
14.350382 0.080116 0.507255
0.080579 14.315522 0.046851
0.427643 0.040590 12.344437
C Si O
13 65 138
Direct configuration= 46
-0.01823480 0.00655699 -0.01131384
0.05715151 0.02675891 0.90056900
0.18981901 0.68167651 0.10176657
0.26597203 0.64209221 0.04461565
0.17671366 0.53828163 0.38851312
0.12837038 0.88951405 0.35579997
0.15639877 0.77260828 0.11526153
0.06372494 0.70358168 0.77227674
0.48160797 0.13153828 0.93608908
0.37094093 0.37024395 0.21557317
0.31644934 0.69817004 0.95482064
0.34478437 0.68777349 0.84686549
0.59894601 0.42938973 0.31297797
0.15104957 0.19530556 0.09272644
0.07704439 0.04472864 0.26543899
0.20503309 0.17014700 0.37501981
0.97767862 0.17345240 0.69059796
0.19094606 0.18201119 0.64593172
0.98286780 0.95024911 0.72162416
0.14748357 0.11715315 0.87968153
0.07933338 0.43546386 0.03555116
0.21992763 0.55497081 0.14864165
0.05910445 0.34238134 0.25276266
-0.00381435 0.45842622 0.65085098
0.27288597 0.41108308 0.81661097
0.94833966 0.29447294 0.91840167
0.11373181 0.51834043 0.83939367
0.87374252 0.56819844 0.95529498
0.25675904 0.85974255 0.07538934
0.03275168 0.75636253 0.16746767
0.01058966 0.65405205 0.38641211
0.07856692 0.79063405 0.57805923
0.14845808 0.86596216 0.85054069
0.29552228 0.07093242 0.00928345
0.53143223 0.19990874 0.15767313
0.49239187 0.89401698 0.33398830
0.54342668 0.09735073 0.35944528
0.35885449 0.11035441 0.52826652
0.54933996 0.18295245 0.71204394
0.26796990 0.84541010 0.64477394
0.46860268 0.41853579 0.14088071
0.50562396 0.61556175 0.19397175
0.36442494 0.25995229 0.28271201
0.51590991 0.55510934 0.44937809
0.14635593 0.35608364 0.48632000
0.49671276 0.44599215 0.66197299
0.36353345 0.29859782 0.54924867
0.46179019 0.44388399 0.89656812
0.62741415 0.71702970 0.03441270
0.43557812 0.78532036 0.15045355
0.29948620 0.84822583 0.42718534
0.32058773 0.63121147 0.48835838
0.63184691 0.81727796 0.51110096
0.32042124 0.58143354 0.74424332
0.41050059 0.79440163 0.78999346
0.67046381 0.93029088 -0.01050352
0.83695025 0.21985605 0.08400543
0.66076646 0.03460238 0.18969946
0.91918886 0.16674624 0.28852587
0.76204604 0.95501678 0.47197661
0.81977459 0.16656216 0.52133909
0.52044880 0.98570844 0.79135255
0.79018895 0.05739476 0.00225569
0.67604166 0.33007421 0.05317942
0.92077217 0.51189493 0.20369156
0.77574342 0.45781749 0.37733243
0.65437574 0.31804902 0.55835726
0.85910498 0.52579362 0.58310089
0.64401186 0.33095726 0.82015402
0.78663186 0.44066418 0.89866061
0.55584626 0.63018157 0.83842494
0.84215751 0.79761237 0.05316156
0.66916193 0.65341218 0.34914214
0.77100614 0.83148282 0.27038511
0.65814185 0.63346998 0.61361814
0.84493239 0.77536534 0.44656984
0.63441249 0.81290936 0.80744516
0.84266364 0.82638544 0.85262295
0.10623871 0.10413988 0.15827961
0.12452767 0.29803185 0.14053109
0.26119807 0.16592438 0.07285398
0.14106602 0.08027748 0.36092694
0.29662948 0.12623661 0.42642251
0.13911621 0.25370126 0.43101546
0.25534879 0.22475110 0.27416330
0.08074546 0.17957147 0.61875781
0.25794807 0.08956102 0.61372074
0.97473336 0.23676751 0.80081566
0.37683267 0.29062216 0.41710623
0.96887303 0.06037143 0.71189451
0.24232235 0.05820916 0.89805606
0.11631363 0.19417094 0.97018588
0.18030242 0.18784035 0.77670565
0.06866170 0.53468090 0.96547203
0.17474124 0.46311682 0.09997319
0.05630845 0.38868068 0.56058694
0.19752526 0.43976237 0.41393689
0.08444778 0.55472663 0.39149840
0.22461246 0.55498201 0.28087074
0.06504650 0.45645411 0.74704920
0.23641174 0.29286669 0.58265747
0.17643224 0.41164374 0.88563305
0.21861177 0.59085376 0.46292480
0.35734864 0.39173777 0.89132678
0.21720746 0.57208950 0.81454231
0.92155263 0.66987020 0.92404428
0.27790987 0.44804890 0.69658843
0.17879273 0.87697584 0.96886344
0.33571616 0.84036697 0.17002293
-0.00591539 0.96990664 0.07591706
0.27523951 0.97564781 0.07913011
0.21212776 0.85340619 0.34565311
0.10199770 0.93018236 0.26384959
0.51061019 0.83372898 0.22672442
0.06676635 0.71484359 0.48570420
0.18881542 0.77358549 0.60701719
0.04289338 0.89763468 0.62432947
0.07634373 0.88858819 0.44156617
0.02255138 0.74218736 0.69310946
0.11060926 0.75586924 0.83769185
0.05897684 0.94320710 0.82912996
0.22483330 0.89674805 0.75398525
0.50707640 0.18308166 0.01231456
0.61149275 0.12099427 0.13342510
0.54464322 0.44218728 0.24005381
0.58040596 0.30513136 0.13419674
0.51314307 0.00141990 0.29157432
0.65748803 0.06792127 0.32316335
0.41896665 0.18303837 0.19734123
0.54500681 0.20366416 0.31162948
0.46284152 0.08712647 0.46492728
0.52888634 0.06713169 0.69176086
0.38427414 0.19826295 0.60717063
0.56212099 0.23756157 0.58726168
0.48258381 0.19443540 0.82943523
0.54055794 0.04720957 0.90084382
0.39793289 0.09022451 0.95551059
0.64896762 0.23827753 0.74230616
0.47916377 0.39461438 0.01252537
0.45384336 0.53330448 0.13391649
0.41641167 0.68553780 0.21401029
0.63539693 0.68436212 0.90275555
0.56026886 0.44962081 0.41200723
0.40731261 0.57784245 0.42029147
0.55745021 0.61450555 0.31991654
0.42401009 0.37233313 0.60976386
0.60448215 0.40696127 0.62645168
0.49609316 0.53592761 0.57835680
0.61593638 0.62177540 0.48445481
0.53557962 0.39144391 0.80383899
0.50511105 0.55254698 0.91588813
0.42557633 0.51340542 0.75800080
0.60719825 0.59094856 0.72602895
0.60593883 0.63681373 0.12710007
0.51109533 0.75572688 0.04661766
0.60864614 0.85143568 0.93544759
0.33328938 0.78597777 -0.00617418
0.54676413 0.82791793 0.42933610
0.38467496 0.90687659 0.37274296
0.62798641 0.94152447 0.11553338
0.32846820 0.73999145 0.44422672
0.72752864 0.75026409 0.45935268
0.27989681 0.91218007 0.53676121
0.66109590 0.92383700 0.53342448
0.32274853 0.62323828 0.62039040
0.52003244 0.74234953 0.79529714
0.37169961 0.80471987 0.66675007
0.43206273 0.90708676 0.81717541
0.70656318 0.02473870 0.92760805
0.78826763 0.16761973 0.98498116
0.76018293 0.29606487 0.12592974
0.94291513 0.22834104 0.02890065
0.85224412 0.16103299 0.19233141
0.96833956 0.06148779 0.30180787
0.86519454 0.18780090 0.40252105
0.99027138 0.25060973 0.26371625
0.78386919 0.05707624 0.51609744
0.89209276 0.19067577 0.61319316
0.73259386 0.23541505 0.54046168
0.96506374 0.56466574 0.60682986
0.60308181 0.91049154 0.74838931
0.89729518 0.02563280 0.95373382
0.64799823 0.28661737 0.93872824
0.84128569 0.33295431 0.91594969
0.70856549 0.43286216 0.01437632
0.00758009 0.43460454 0.15599576
0.89167150 0.55322832 0.08653708
0.90529138 0.47916121 0.87710867
0.68355063 0.40893107 0.29061893
0.85324815 0.43679549 0.27125715
0.73927937 0.56763951 0.33725916
0.95627975 0.59412796 0.28030154
0.71861645 0.39443421 0.47691847
0.88498889 0.42681139 0.65208931
0.76424155 0.59387313 0.61394757
0.85480965 0.49683741 0.45834367
0.72484752 0.40809473 0.79422937
0.02851747 0.36323715 0.95772442
0.76727968 0.56065118 0.91842775
0.05560227 0.61921639 0.78697717
0.74092319 0.73265749 0.04936292
0.93387319 0.74306057 0.12156880
0.76732582 0.03574673 0.13171952
0.92006289 0.83035238 0.95173889
0.69168107 0.74568857 0.27151143
0.04505151 0.73773783 0.29397214
0.74384534 0.92400599 0.34454100
0.80498475 0.86544585 0.15324419
0.86636295 0.79396002 0.31878292
0.90788640 0.68552113 0.46614075
0.62306608 0.74788299 0.62103401
0.84184486 0.87640450 0.51018516
0.74518839 0.80009074 0.78004691
0.86584062 0.70620288 0.83315754
0.77637339 0.87916916 0.96331536
0.88953376 0.89923352 0.76111638
KC3P opt. all (VASP)
1
14.345912 0.080334 0.507369
0.080715 14.323996 0.047109
0.427530 0.040834 12.346607
C Si O
13 65 138
Direct configuration= 47
-0.01829866 0.00655878 -0.01154059
0.05725324 0.02663735 0.90019268
0.19025321 0.68164015 0.10184378
0.26601040 0.64224245 0.04428385
0.17667860 0.53851376 0.38823640
0.12831255 0.88956361 0.35607907
0.15686308 0.77298481 0.11531118
0.06351431 0.70338652 0.77229680
0.48168200 0.13145356 0.93581950
0.37071048 0.37038572 0.21468797
0.31668489 0.69780087 0.95432310
0.34519722 0.68768049 0.84645185
0.59773335 0.42984275 0.31281812
0.15115524 0.19505994 0.09273661
0.07702332 0.04481367 0.26564510
0.20511164 0.17009695 0.37506918
0.97768741 0.17343687 0.69081336
0.19104100 0.18233526 0.64601169
0.98306300 0.95008575 0.72122114
0.14727866 0.11711476 0.87967608
0.07935552 0.43547429 0.03545873
0.22017849 0.55494238 0.14846515
0.05948496 0.34253546 0.25262777
-0.00362645 0.45885669 0.65065281
0.27279636 0.41130796 0.81663225
0.94816622 0.29450717 0.91834267
0.11377486 0.51819819 0.83921302
0.87328292 0.56863497 0.95562339
0.25705751 0.85945653 0.07519581
0.03343852 0.75607236 0.16698170
0.01081236 0.65415872 0.38609557
0.07877337 0.79044764 0.57798617
0.14815982 0.86629487 0.85046874
0.29563852 0.07089996 0.00888035
0.53095210 0.19946991 0.15725495
0.49253564 0.89407446 0.33445762
0.54360574 0.09672269 0.36001573
0.35901269 0.11024741 0.52818862
0.54935183 0.18293385 0.71236181
0.26805712 0.84554958 0.64466683
0.46898159 0.41849209 0.14053932
0.50573317 0.61524734 0.19369309
0.36408311 0.26066711 0.28247796
0.51552667 0.55507225 0.44956703
0.14611989 0.35619755 0.48649673
0.49666295 0.44588351 0.66141441
0.36351758 0.29858332 0.54895493
0.46191067 0.44429321 0.89637085
0.62770971 0.71675128 0.03464529
0.43620688 0.78510659 0.15114416
0.29924747 0.84788150 0.42729569
0.32035123 0.63118705 0.48872284
0.63211667 0.81722649 0.51121198
0.32048772 0.58176133 0.74451720
0.41051615 0.79477381 0.79019511
0.67031438 0.93100563 -0.01082988
0.83693654 0.22010563 0.08441488
0.66095422 0.03471935 0.18960002
0.91946211 0.16726136 0.28890972
0.76250313 0.95455699 0.47249909
0.81988704 0.16615453 0.52142177
0.52061295 0.98565182 0.79114699
0.79022901 0.05769191 0.00274887
0.67568912 0.32964040 0.05305973
0.92082524 0.51207885 0.20384370
0.77535034 0.45727658 0.37746266
0.65421739 0.31748010 0.55852149
0.85913773 0.52596430 0.58295299
0.64365155 0.33070323 0.82050130
0.78661891 0.44021862 0.89860551
0.55626283 0.63048689 0.83831300
0.84202692 0.79746775 0.05314201
0.66895499 0.65336511 0.34909624
0.77095737 0.83153973 0.27091540
0.65823745 0.63368009 0.61342349
0.84492993 0.77477738 0.44647939
0.63338806 0.81281233 0.80802604
0.84191139 0.82636036 0.85275161
0.10647864 0.10420202 0.15851133
0.12468564 0.29807600 0.14016446
0.26118634 0.16562890 0.07288733
0.14106276 0.08049257 0.36127693
0.29713337 0.12600958 0.42582929
0.13942095 0.25384242 0.43098446
0.25534210 0.22468204 0.27388119
0.08075022 0.17964118 0.61881997
0.25802662 0.09017542 0.61344748
0.97457688 0.23671844 0.80085217
0.37660084 0.29074087 0.41658869
0.96841995 0.06029367 0.71227112
0.24209403 0.05813297 0.89800041
0.11609930 0.19386829 0.97038148
0.18027970 0.18825234 0.77685937
0.06842472 0.53470141 0.96565276
0.17479863 0.46297419 0.09965373
0.05641925 0.38910211 0.56039762
0.19748664 0.43980136 0.41414762
0.08465825 0.55483659 0.39152000
0.22512158 0.55448705 0.28066548
0.06522876 0.45626355 0.74691749
0.23651461 0.29305844 0.58290081
0.17635492 0.41176538 0.88591097
0.21851176 0.59065634 0.46267556
0.35721132 0.39244444 0.89183547
0.21741977 0.57220272 0.81503943
0.92077425 0.67001099 0.92345442
0.27789365 0.44782411 0.69717189
0.17837930 0.87705803 0.96887758
0.33616086 0.84019381 0.16924483
-0.00654431 0.97054877 0.07576772
0.27611397 0.97563287 0.07891907
0.21218665 0.85404818 0.34514611
0.10190626 0.93064078 0.26354783
0.51143200 0.83349613 0.22718221
0.06679035 0.71496588 0.48556145
0.18890734 0.77371348 0.60751000
0.04336669 0.89769160 0.62445318
0.07656258 0.88845009 0.44083899
0.02207995 0.74248703 0.69288001
0.11077657 0.75592938 0.83709541
0.05928673 0.94315738 0.82871470
0.22509743 0.89675397 0.75404959
0.50666495 0.18306383 0.01197831
0.61106311 0.12039772 0.13313713
0.54522836 0.44248583 0.24058717
0.57996061 0.30493092 0.13466519
0.51344322 0.00129171 0.29202877
0.65846218 0.06765804 0.32306555
0.41853216 0.18434596 0.19608289
0.54430264 0.20270586 0.31170565
0.46326140 0.08629445 0.46574260
0.52916256 0.06682894 0.69211533
0.38453788 0.19831724 0.60661447
0.56190224 0.23731590 0.58766549
0.48256161 0.19456940 0.82913492
0.54052313 0.04743914 0.90074602
0.39828783 0.08971072 0.95489315
0.64897010 0.23841633 0.74231294
0.47992090 0.39514478 0.01212274
0.45361703 0.53338008 0.13402509
0.41644524 0.68536902 0.21417780
0.63564271 0.68462769 0.90296737
0.56019911 0.44993524 0.41174448
0.40726751 0.57808860 0.42061652
0.55721761 0.61512767 0.32013400
0.42399136 0.37232936 0.60927014
0.60460708 0.40695789 0.62593611
0.49596506 0.53606161 0.57844874
0.61587641 0.62192560 0.48458494
0.53537224 0.39138563 0.80371706
0.50523969 0.55293070 0.91558020
0.42562661 0.51320313 0.75817099
0.60725302 0.59125623 0.72586800
0.60618971 0.63613050 0.12696561
0.51173681 0.75555492 0.04722910
0.60804859 0.85203345 0.93554971
0.33306573 0.78574482 -0.00713190
0.54703233 0.82818337 0.42941336
0.38531024 0.90630686 0.37233688
0.62823980 0.94151125 0.11523680
0.32831513 0.74016511 0.44451571
0.72749289 0.75026221 0.45941986
0.27961742 0.91229103 0.53668113
0.66143009 0.92365334 0.53430339
0.32253321 0.62337404 0.62087501
0.52069439 0.74339627 0.79553560
0.37178007 0.80491263 0.66680409
0.43195207 0.90773728 0.81676305
0.70642710 0.02463879 0.92803385
0.78781067 0.16754959 0.98558517
0.75979635 0.29589239 0.12620714
0.94259529 0.22831594 0.02865420
0.85231616 0.16175792 0.19268982
0.96824320 0.06172682 0.30200205
0.86507042 0.18826010 0.40270892
0.99083599 0.25064356 0.26404361
0.78454204 0.05671997 0.51575316
0.89218372 0.19053358 0.61321292
0.73252087 0.23471078 0.54174627
0.96524583 0.56487374 0.60644169
0.60318284 0.91063761 0.74845867
0.89687447 0.02554261 0.95342357
0.64706760 0.28607073 0.93900380
0.84088024 0.33287849 0.91566137
0.70800321 0.43244368 0.01467726
0.00750439 0.43488759 0.15560819
0.89115950 0.55383086 0.08721855
0.90505872 0.47901739 0.87755127
0.68412316 0.40958083 0.29038480
0.85312958 0.43663624 0.27143125
0.73878726 0.56736216 0.33750145
0.95611669 0.59414104 0.28069823
0.71831678 0.39303073 0.47645339
0.88538328 0.42721672 0.65226505
0.76432348 0.59398420 0.61380375
0.85438171 0.49629178 0.45803390
0.72433633 0.40798033 0.79461938
0.02845685 0.36310604 0.95791038
0.76652148 0.56003702 0.91894221
0.05593802 0.61926280 0.78650653
0.74113100 0.73252841 0.04963796
0.93467950 0.74358914 0.12123196
0.76730589 0.03616783 0.13216381
0.91994199 0.83035769 0.95127241
0.69168478 0.74577303 0.27164504
0.04506133 0.73745116 0.29377538
0.74372076 0.92345023 0.34538680
0.80510737 0.86556158 0.15363645
0.86615283 0.79350999 0.31861429
0.90782180 0.68492874 0.46592228
0.62264825 0.74787156 0.62078004
0.84258547 0.87581124 0.51039646
0.74432080 0.80042617 0.78051194
0.86552268 0.70528119 0.83276387
0.77598928 0.87906481 0.96345756
0.88985516 0.89902933 0.76099958
KC3P opt. all (VASP)
1
14.334958 0.079939 0.508149
0.080428 14.338696 0.040076
0.427779 0.034792 12.350244
C Si O
13 65 138
Direct configuration= 48
-0.01875524 0.00700886 -0.01271798
0.05722575 0.02604998 0.89949026
0.19107413 0.68203382 0.10212501
0.26667915 0.64194097 0.04358112
0.17688512 0.53881023 0.38761768
0.12716259 0.89018524 0.35740305
0.15764612 0.77304194 0.11577790
0.06278320 0.70481871 0.77130608
0.48212266 0.13105950 0.93455608
0.37009321 0.37094968 0.21234255
0.31684778 0.69716937 0.95298871
0.34632223 0.68719150 0.84493618
0.59880546 0.43035973 0.31425325
0.15142793 0.19455508 0.09285242
0.07672980 0.04537432 0.26627865
0.20535247 0.17000279 0.37495562
0.97767953 0.17298310 0.69090971
0.19116650 0.18304747 0.64648122
0.98364177 0.94969420 0.72007114
0.14698508 0.11728042 0.87940122
0.07928528 0.43547480 0.03510226
0.22038028 0.55530582 0.14744544
0.06033425 0.34275644 0.25202153
-0.00315684 0.45973065 0.64963973
0.27239839 0.41172066 0.81760443
0.94757531 0.29490094 0.91821888
0.11383704 0.51800063 0.83926495
0.87196408 0.56921815 0.95623221
0.25782671 0.85922447 0.07405789
0.03463409 0.75556163 0.16662148
0.01106434 0.65430426 0.38566073
0.07899649 0.79041489 0.57787773
0.14769512 0.86654715 0.85011178
0.29633344 0.07067910 0.00805229
0.53017124 0.19865209 0.15599437
0.49368001 0.89384726 0.33510169
0.54425788 0.09569918 0.36063256
0.35921692 0.11045043 0.52826452
0.54944552 0.18257211 0.71264633
0.26806774 0.84597800 0.64443965
0.46999023 0.41870888 0.14011760
0.50627529 0.61451385 0.19299469
0.36332323 0.26254117 0.28175379
0.51505041 0.55507755 0.44978117
0.14585967 0.35647988 0.48673731
0.49660188 0.44551285 0.66034824
0.36339019 0.29847645 0.54832564
0.46212858 0.44540820 0.89542614
0.62851669 0.71609486 0.03486992
0.43788096 0.78479642 0.15249096
0.29937354 0.84751523 0.42694065
0.31972796 0.63126814 0.48940596
0.63290379 0.81718329 0.51176152
0.32101165 0.58245569 0.74540726
0.41071172 0.79597573 0.79085216
0.66985923 0.93133281 -0.01098505
0.83683673 0.22092918 0.08461645
0.66164508 0.03489799 0.18988561
0.92000250 0.16768046 0.29006812
0.76346414 0.95333222 0.47396421
0.81989728 0.16560368 0.52171183
0.52109176 0.98558086 0.79072149
0.79039721 0.05830641 0.00337480
0.67481471 0.32909394 0.05299255
0.92064422 0.51226829 0.20429721
0.77418090 0.45609711 0.37743551
0.65401732 0.31625296 0.55869353
0.85867219 0.52619392 0.58213643
0.64275943 0.33019287 0.82086147
0.78660792 0.43978736 0.89902148
0.55752698 0.63129378 0.83830284
0.84207645 0.79753675 0.05270687
0.66862908 0.65325932 0.34914939
0.77081326 0.83147131 0.27172710
0.65842353 0.63436451 0.61307941
0.84496914 0.77358026 0.44686918
0.63116146 0.81321590 0.80983672
0.84026593 0.82515298 0.85217769
0.10688306 0.10440413 0.15891413
0.12503390 0.29817272 0.13934813
0.26125587 0.16499237 0.07295609
0.14086358 0.08097225 0.36185003
0.29839324 0.12539451 0.42428400
0.13986362 0.25417831 0.43128497
0.25530550 0.22448331 0.27316360
0.08070735 0.18001089 0.61895501
0.25830796 0.09149057 0.61275747
0.97436115 0.23658984 0.80091247
0.37596304 0.29134006 0.41565163
0.96769062 0.05993262 0.71315218
0.24122071 0.05816139 0.89744837
0.11551295 0.19310167 0.97089980
0.18035544 0.18897639 0.77728670
0.06811038 0.53464276 0.96544826
0.17526240 0.46275727 0.09913832
0.05658135 0.39001369 0.56018796
0.19752946 0.43955376 0.41487798
0.08489740 0.55529303 0.39121251
0.22614757 0.55348637 0.28061949
0.06580708 0.45578576 0.74678384
0.23667554 0.29327694 0.58322596
0.17587809 0.41233825 0.88652568
0.21864860 0.59033038 0.46206970
0.35694149 0.39418363 0.89261453
0.21770202 0.57237492 0.81621150
0.91898793 0.67046272 0.92216269
0.27787117 0.44755290 0.69784471
0.17773148 0.87722277 0.96907770
0.33760621 0.83983896 0.16775716
-0.00748105 0.97194628 0.07593720
0.27806338 0.97538638 0.07856073
0.21290010 0.85513600 0.34421392
0.10182788 0.93128929 0.26313099
0.51289165 0.83301624 0.22831176
0.06693178 0.71507919 0.48515323
0.18898604 0.77396890 0.60873864
0.04437094 0.89799193 0.62487990
0.07774432 0.88803543 0.43798132
0.02147092 0.74262630 0.69293385
0.11133804 0.75635999 0.83596994
0.05978418 0.94345093 0.82781338
0.22554496 0.89654899 0.75466918
0.50603568 0.18330355 0.01138021
0.60975711 0.11949560 0.13265028
0.54399612 0.44343998 0.23846281
0.57854905 0.30422313 0.13568981
0.51425123 0.00081860 0.29333804
0.66001930 0.06707755 0.32298765
0.41739500 0.18734805 0.19393199
0.54231954 0.20027703 0.31138403
0.46407208 0.08403382 0.46831202
0.52982487 0.06656144 0.69286852
0.38528610 0.19859407 0.60506998
0.56120286 0.23675686 0.58839651
0.48234087 0.19487095 0.82840442
0.54036228 0.04785488 0.90030963
0.39849489 0.08843137 0.95337288
0.64884056 0.23877795 0.74287766
0.48181660 0.39637899 0.01136174
0.45314408 0.53338373 0.13455128
0.41676154 0.68503122 0.21463269
0.63566558 0.68488633 0.90362616
0.56011227 0.45057468 0.41150119
0.40696901 0.57865754 0.42159409
0.55669252 0.61632525 0.32045064
0.42369518 0.37222556 0.60796639
0.60484384 0.40660466 0.62480841
0.49558724 0.53632302 0.57890064
0.61559970 0.62211987 0.48468109
0.53496696 0.39115226 0.80364736
0.50542998 0.55378843 0.91512924
0.42577548 0.51266268 0.75836547
0.60731987 0.59190724 0.72504760
0.60657445 0.63402192 0.12706297
0.51278168 0.75543666 0.04876442
0.60699245 0.85348911 0.93546353
0.33229568 0.78542459 -0.00942485
0.54768361 0.82908939 0.42974534
0.38548291 0.90462978 0.37207709
0.62877540 0.94158832 0.11501242
0.32787907 0.74023941 0.44561981
0.72730002 0.75026186 0.45963258
0.27900096 0.91235484 0.53664626
0.66257370 0.92300208 0.53631374
0.32214973 0.62370963 0.62156896
0.52208456 0.74571472 0.79596153
0.37191825 0.80528417 0.66690652
0.43180057 0.90897777 0.81568370
0.70655954 0.02516749 0.92883043
0.78689421 0.16750514 0.98730658
0.75904003 0.29536665 0.12677590
0.94189178 0.22838480 0.02813200
0.85262578 0.16315449 0.19422923
0.96793718 0.06269932 0.30231592
0.86483024 0.18948318 0.40333664
0.99228535 0.25106322 0.26489308
0.78630834 0.05580282 0.51508350
0.89262122 0.19027253 0.61335870
0.73221689 0.23297334 0.54487581
0.96591360 0.56519512 0.60532707
0.60309228 0.91105432 0.74840677
0.89615794 0.02555843 0.95282334
0.64492203 0.28450558 0.93964181
0.84038442 0.33222717 0.91512383
0.70665438 0.43139211 0.01529849
0.00743596 0.43525407 0.15482050
0.88978768 0.55499213 0.08863631
0.90428168 0.47916849 0.87889235
0.68383328 0.41110982 0.29046854
0.85303070 0.43648439 0.27153572
0.73785399 0.56699909 0.33804464
0.95590625 0.59413651 0.28182375
0.71783836 0.38973337 0.47537490
0.88586293 0.42779191 0.65293824
0.76468879 0.59418220 0.61343635
0.85368177 0.49530833 0.45809194
0.72290556 0.40784337 0.79567236
0.02829451 0.36278384 0.95847941
0.76516216 0.55868270 0.92017597
0.05683302 0.61800145 0.78592946
0.74182846 0.73197850 0.05048029
0.93628035 0.74495225 0.12042402
0.76768245 0.03651354 0.13247039
0.91957514 0.83011778 0.95051625
0.69159504 0.74600618 0.27206217
0.04537882 0.73681215 0.29292946
0.74358676 0.92217084 0.34725182
0.80564991 0.86582639 0.15413207
0.86578470 0.79246300 0.31851871
0.90776469 0.68322580 0.46519384
0.62191342 0.74785682 0.62026403
0.84416843 0.87470926 0.51066871
0.74214877 0.80151449 0.78128281
0.86493369 0.70418500 0.83231572
0.77440697 0.87898163 0.96350907
0.88997306 0.89843047 0.76084347
KC3P opt. all (VASP)
1
14.333384 0.079882 0.508261
0.080386 14.340808 0.039066
0.427815 0.033924 12.350767
C Si O
13 65 138
Direct configuration= 49
-0.01882089 0.00707339 -0.01288705
0.05722179 0.02596563 0.89938932
0.19119217 0.68209034 0.10216543
0.26677531 0.64189766 0.04348015
0.17691482 0.53885275 0.38752884
0.12699724 0.89027454 0.35759329
0.15775871 0.77305018 0.11584493
0.06267808 0.70502421 0.77116390
0.48218603 0.13100286 0.93437457
0.37000446 0.37103048 0.21200572
0.31687120 0.69707865 0.95279699
0.34648400 0.68712123 0.84471842
0.59895961 0.43043402 0.31445941
0.15146714 0.19448262 0.09286901
0.07668760 0.04545483 0.26636970
0.20538710 0.16998927 0.37493930
0.97767840 0.17291797 0.69092351
0.19118454 0.18314973 0.64654872
0.98372500 0.94963793 0.71990591
0.14694287 0.11730418 0.87936176
0.07927518 0.43547486 0.03505105
0.22040930 0.55535793 0.14729899
0.06045637 0.34278812 0.25193446
-0.00308931 0.45985603 0.64949428
0.27234116 0.41177995 0.81774411
0.94749034 0.29495745 0.91820114
0.11384598 0.51797228 0.83927239
0.87177444 0.56930189 0.95631973
0.25793731 0.85919109 0.07389442
0.03480600 0.75548830 0.16656968
0.01110058 0.65432513 0.38559828
0.07902857 0.79041018 0.57786215
0.14762830 0.86658333 0.85006053
0.29643336 0.07064735 0.00793332
0.53005896 0.19853463 0.15581325
0.49384456 0.89381470 0.33519417
0.54435165 0.09555231 0.36072107
0.35924628 0.11047958 0.52827543
0.54945899 0.18252021 0.71268716
0.26806927 0.84603947 0.64440705
0.47013527 0.41873998 0.14005703
0.50635324 0.61440853 0.19289430
0.36321398 0.26281011 0.28164994
0.51498193 0.55507832 0.44981194
0.14582226 0.35652042 0.48677190
0.49659310 0.44545958 0.66019508
0.36337187 0.29846107 0.54823525
0.46215991 0.44556818 0.89529053
0.62863273 0.71600066 0.03490212
0.43812167 0.78475199 0.15268436
0.29939167 0.84746264 0.42688962
0.31963833 0.63127982 0.48950409
0.63301697 0.81717713 0.51184044
0.32108698 0.58255540 0.74553515
0.41073984 0.79614829 0.79094663
0.66979378 0.93137976 -0.01100731
0.83682238 0.22104740 0.08464547
0.66174442 0.03492365 0.18992664
0.92008020 0.16774069 0.29023453
0.76360232 0.95315652 0.47417454
0.81989875 0.16552464 0.52175345
0.52116061 0.98557065 0.79066036
0.79042139 0.05839465 0.00346475
0.67468898 0.32901550 0.05298287
0.92061819 0.51229551 0.20436237
0.77401275 0.45592782 0.37743153
0.65398855 0.31607684 0.55871814
0.85860525 0.52622683 0.58201917
0.64263115 0.33011963 0.82091317
0.78660633 0.43972549 0.89908120
0.55770875 0.63140959 0.83830143
0.84208358 0.79754663 0.05264437
0.66858222 0.65324414 0.34915702
0.77079254 0.83146153 0.27184369
0.65845029 0.63446272 0.61303004
0.84497478 0.77340846 0.44692507
0.63084130 0.81327393 0.81009686
0.84002933 0.82497965 0.85209518
0.10694121 0.10443317 0.15897200
0.12508397 0.29818656 0.13923087
0.26126587 0.16490101 0.07296592
0.14083494 0.08104114 0.36193239
0.29857440 0.12530614 0.42406198
0.13992727 0.25422654 0.43132816
0.25530024 0.22445475 0.27306051
0.08070119 0.18006396 0.61897444
0.25834842 0.09167929 0.61265846
0.97433013 0.23657138 0.80092112
0.37587133 0.29142601 0.41551710
0.96758575 0.05988085 0.71327871
0.24109514 0.05816543 0.89736909
0.11542864 0.19299166 0.97097420
0.18036633 0.18908034 0.77734814
0.06806518 0.53463433 0.96541889
0.17532908 0.46272610 0.09906427
0.05660466 0.39014452 0.56015792
0.19753561 0.43951827 0.41498286
0.08493179 0.55535853 0.39116838
0.22629509 0.55334274 0.28061278
0.06589024 0.45571718 0.74676459
0.23669868 0.29330832 0.58327268
0.17580953 0.41242051 0.88661403
0.21866827 0.59028356 0.46198265
0.35690269 0.39443330 0.89272657
0.21774260 0.57239971 0.81637986
0.91873108 0.67052747 0.92197721
0.27786794 0.44751401 0.69794133
0.17763833 0.87724642 0.96910647
0.33781404 0.83978794 0.16754343
-0.00761574 0.97214688 0.07596168
0.27834368 0.97535099 0.07850921
0.21300268 0.85529208 0.34408010
0.10181661 0.93138234 0.26307117
0.51310153 0.83294744 0.22847394
0.06695211 0.71509543 0.48509460
0.18899736 0.77400563 0.60891514
0.04451534 0.89803507 0.62494121
0.07791425 0.88797574 0.43757081
0.02138335 0.74264629 0.69294161
0.11141877 0.75642173 0.83580831
0.05985571 0.94349301 0.82768394
0.22560931 0.89651961 0.75475815
0.50594519 0.18333792 0.01129433
0.60956932 0.11936608 0.13258029
0.54381894 0.44357680 0.23815778
0.57834608 0.30412160 0.13583694
0.51436742 0.00075078 0.29352605
0.66024320 0.06699424 0.32297639
0.41723150 0.18777880 0.19362331
0.54203439 0.19992839 0.31133767
0.46418864 0.08370951 0.46868088
0.52992010 0.06652310 0.69297668
0.38539369 0.19863371 0.60484815
0.56110230 0.23667666 0.58850148
0.48230914 0.19491419 0.82829953
0.54033915 0.04791453 0.90024698
0.39852467 0.08824766 0.95315440
0.64882193 0.23882989 0.74295881
0.48208919 0.39655610 0.01125250
0.45307608 0.53338428 0.13462687
0.41680702 0.68498276 0.21469800
0.63566886 0.68492349 0.90372080
0.56009979 0.45066644 0.41146629
0.40692609 0.57873926 0.42173455
0.55661702 0.61649716 0.32049622
0.42365260 0.37221058 0.60777912
0.60487789 0.40655389 0.62464640
0.49553291 0.53636057 0.57896557
0.61555991 0.62214775 0.48469492
0.53490869 0.39111876 0.80363733
0.50545735 0.55391152 0.91506454
0.42579689 0.51258512 0.75839336
0.60732949 0.59200063 0.72492981
0.60662977 0.63371929 0.12707677
0.51293192 0.75541978 0.04898492
0.60684059 0.85369804 0.93545129
0.33218496 0.78537848 -0.00975422
0.54777726 0.82921945 0.42979309
0.38550774 0.90438905 0.37203964
0.62885242 0.94159937 0.11498019
0.32781637 0.74025014 0.44577841
0.72727229 0.75026183 0.45966314
0.27891232 0.91236400 0.53664127
0.66273814 0.92290873 0.53660243
0.32209459 0.62375784 0.62166867
0.52228445 0.74604752 0.79602288
0.37193812 0.80533750 0.66692126
0.43177879 0.90915575 0.81552877
0.70657858 0.02524343 0.92894489
0.78676244 0.16749887 0.98755385
0.75893128 0.29529123 0.12685756
0.94179062 0.22839464 0.02805701
0.85267030 0.16335503 0.19445046
0.96789318 0.06283892 0.30236109
0.86479570 0.18965877 0.40342691
0.99249375 0.25112351 0.26501511
0.78656231 0.05567115 0.51498721
0.89268413 0.19023507 0.61337961
0.73217318 0.23272415 0.54532518
0.96600962 0.56524119 0.60516698
0.60307926 0.91111413 0.74839935
0.89605491 0.02556067 0.95273714
0.64461352 0.28428097 0.93973335
0.84031313 0.33213365 0.91504657
0.70646044 0.43124121 0.01538765
0.00742613 0.43530663 0.15470740
0.88959043 0.55515889 0.08884007
0.90416994 0.47919025 0.87908500
0.68379161 0.41132928 0.29048070
0.85301648 0.43646260 0.27155072
0.73771980 0.56694701 0.33812264
0.95587599 0.59413593 0.28198542
0.71776957 0.38926003 0.47521972
0.88593190 0.42787451 0.65303497
0.76474132 0.59421060 0.61338359
0.85358113 0.49516717 0.45810021
0.72269983 0.40782378 0.79582361
0.02827116 0.36273763 0.95856111
0.76496670 0.55848839 0.92035309
0.05696171 0.61782038 0.78584646
0.74192875 0.73189962 0.05060123
0.93651054 0.74514785 0.12030806
0.76773660 0.03656318 0.13251445
0.91952239 0.83008330 0.95040762
0.69158214 0.74603967 0.27212211
0.04542447 0.73672038 0.29280789
0.74356748 0.92198733 0.34751960
0.80572792 0.86586443 0.15420327
0.86573177 0.79231272 0.31850490
0.90775648 0.68298133 0.46508907
0.62180776 0.74785467 0.62018993
0.84439604 0.87455111 0.51070770
0.74183646 0.80167074 0.78139365
0.86484899 0.70402764 0.83225126
0.77417945 0.87896969 0.96351648
0.88999001 0.89834450 0.76082099
KC3P opt. all (VASP)
1
14.325878 0.078996 0.505469
0.079713 14.351778 0.029923
0.425129 0.026063 12.353528
C Si O
13 65 138
Direct configuration= 50
-0.01949589 0.00754082 -0.01370209
0.05699876 0.02537623 0.89891849
0.19206141 0.68255944 0.10240093
0.26771589 0.64125536 0.04285269
0.17741200 0.53876456 0.38684836
0.12871922 0.89124755 0.35417470
0.15842941 0.77260133 0.11647107
0.06228393 0.70500388 0.77067441
0.48267283 0.13053979 0.93297378
0.36933617 0.37184964 0.20941389
0.31677289 0.69671115 0.95135307
0.34770777 0.68654408 0.84317271
0.59998180 0.43105981 0.31402822
0.15169745 0.19426456 0.09302158
0.07642526 0.04611023 0.26676610
0.20595353 0.17014549 0.37467545
0.97769619 0.17223533 0.69091115
0.19116994 0.18389996 0.64714014
0.98355970 0.94950100 0.71950687
0.14661021 0.11768605 0.87896473
0.07927747 0.43558731 0.03459407
0.22027671 0.55589592 0.14611648
0.06137633 0.34297473 0.25106653
-0.00246677 0.46054931 0.64864549
0.27186884 0.41224862 0.81913319
0.94712521 0.29541965 0.91801130
0.11389727 0.51807464 0.83961540
0.87034570 0.56931598 0.95699286
0.25874639 0.85937397 0.07241058
0.03578126 0.75528606 0.16665265
0.01111159 0.65416494 0.38523601
0.07917029 0.79051428 0.57798334
0.14769611 0.86652209 0.84998049
0.29702493 0.07026750 0.00724742
0.52935785 0.19801057 0.15432086
0.49511773 0.89332251 0.33570317
0.54500557 0.09477883 0.36117227
0.35937643 0.11082107 0.52808147
0.54966544 0.18193219 0.71253081
0.26822157 0.84660225 0.64449556
0.47095085 0.41903171 0.13957773
0.50671971 0.61380587 0.19263075
0.36248258 0.26456021 0.28083584
0.51478356 0.55562685 0.44996267
0.14600373 0.35673003 0.48674465
0.49650592 0.44495857 0.65959817
0.36298602 0.29832008 0.54744660
0.46226239 0.44668866 0.89427277
0.62937162 0.71496676 0.03562287
0.43955578 0.78459542 0.15398556
0.29972133 0.84760505 0.42616069
0.31908959 0.63155676 0.49015190
0.63356960 0.81728654 0.51247503
0.32172639 0.58305011 0.74651844
0.41084221 0.79744629 0.79140410
0.66936605 0.93102842 -0.01062127
0.83671923 0.22161175 0.08483312
0.66242231 0.03510696 0.19029281
0.92051589 0.16807456 0.29138605
0.76450476 0.95191577 0.47569261
0.81993790 0.16530161 0.52221445
0.52156369 0.98575041 0.79040818
0.79049434 0.05860911 0.00362310
0.67351879 0.32846051 0.05324980
0.92027537 0.51232199 0.20486002
0.77325420 0.45508322 0.37724411
0.65384624 0.31473406 0.55898493
0.85829650 0.52616481 0.58128080
0.64166801 0.32979951 0.82152155
0.78633767 0.43970727 0.89993123
0.55871704 0.63186170 0.83832174
0.84250755 0.79820698 0.05231547
0.66822858 0.65331915 0.34923357
0.77077767 0.83123443 0.27171069
0.65860233 0.63526879 0.61267215
0.84516195 0.77237835 0.44741508
0.62903072 0.81445056 0.81168373
0.83877855 0.82339275 0.85082823
0.10708776 0.10452993 0.15950601
0.12541885 0.29819167 0.13846842
0.26157137 0.16422329 0.07284221
0.14038170 0.08139306 0.36236081
0.29982062 0.12469549 0.42257481
0.14019987 0.25443336 0.43183745
0.25505275 0.22420966 0.27253931
0.08068458 0.18051124 0.61914845
0.25859446 0.09278766 0.61204232
0.97423154 0.23641516 0.80097404
0.37517234 0.29230714 0.41494329
0.96722207 0.05935954 0.71400326
0.24033774 0.05824720 0.89679412
0.11478964 0.19221754 0.97151550
0.18053772 0.18959132 0.77777249
0.06788006 0.53447649 0.96487479
0.17596963 0.46270390 0.09876576
0.05660424 0.39089177 0.56008703
0.19770321 0.43914665 0.41573412
0.08498511 0.55593706 0.39053148
0.22708784 0.55250761 0.28066151
0.06632383 0.45520930 0.74648849
0.23679177 0.29329076 0.58342987
0.17507394 0.41309370 0.88726603
0.21909340 0.59021416 0.46155218
0.35675864 0.39613278 0.89335981
0.21808417 0.57241420 0.81745797
0.91726855 0.67073059 0.92130120
0.27782895 0.44737056 0.69814892
0.17718370 0.87740087 0.96921820
0.33962889 0.83939229 0.16621556
-0.00813615 0.97371467 0.07576964
0.28009748 0.97490798 0.07806504
0.21356902 0.85621074 0.34355992
0.10174413 0.93176900 0.26311027
0.51425040 0.83253986 0.22955338
0.06717974 0.71539288 0.48488404
0.18856086 0.77406783 0.60997629
0.04577778 0.89799367 0.62459922
0.07655145 0.88741161 0.43885485
0.02087299 0.74255305 0.69289275
0.11180261 0.75688176 0.83475124
0.05999507 0.94402510 0.82674119
0.22595472 0.89617340 0.75557193
0.50544584 0.18351572 0.01056149
0.60832437 0.11853822 0.13241975
0.54326263 0.44436743 0.23719021
0.57698611 0.30334629 0.13660041
0.51517964 0.00004753 0.29486624
0.66099571 0.06658351 0.32306120
0.41605476 0.19063230 0.19215926
0.53993401 0.19761073 0.31069906
0.46499027 0.08132705 0.47137426
0.53059452 0.06679958 0.69342603
0.38623470 0.19910090 0.60333820
0.56041043 0.23622222 0.58894286
0.48189916 0.19510427 0.82774670
0.54033142 0.04826705 0.89967286
0.39846669 0.08716939 0.95151191
0.64853327 0.23892181 0.74364126
0.48398511 0.39782264 0.01050533
0.45236765 0.53325518 0.13502484
0.41748872 0.68472784 0.21508782
0.63553747 0.68506280 0.90455997
0.56014255 0.45108487 0.41145980
0.40652643 0.57919407 0.42276425
0.55615517 0.61729254 0.32073187
0.42336811 0.37226187 0.60649853
0.60492611 0.40599925 0.62365155
0.49518400 0.53650606 0.57938123
0.61519879 0.62212602 0.48466774
0.53465638 0.39077825 0.80350253
0.50572397 0.55494653 0.91469422
0.42604797 0.51199028 0.75832575
0.60729390 0.59266453 0.72408509
0.60725868 0.63174865 0.12686905
0.51387827 0.75543620 0.05029048
0.60578082 0.85506848 0.93537828
0.33131979 0.78534414 -0.01208429
0.54863985 0.83023969 0.43048775
0.38525679 0.90266675 0.37207371
0.62927440 0.94182160 0.11538739
0.32731063 0.73987344 0.44723545
0.72719929 0.75016237 0.45997388
0.27836754 0.91224074 0.53654590
0.66420218 0.92216856 0.53854198
0.32178955 0.62404367 0.62195698
0.52347734 0.74792985 0.79642167
0.37204732 0.80567531 0.66710390
0.43165280 0.91007375 0.81452148
0.70696393 0.02627398 0.92955622
0.78599918 0.16788019 0.98931802
0.75802241 0.29495663 0.12734474
0.94128240 0.22858912 0.02757448
0.85297065 0.16467047 0.19594919
0.96762655 0.06387601 0.30270676
0.86459073 0.19097290 0.40424603
0.99372553 0.25144482 0.26605725
0.78843424 0.05471247 0.51446837
0.89313343 0.18999258 0.61341921
0.73165940 0.23101797 0.54840514
0.96655844 0.56540592 0.60379557
0.60285486 0.91139432 0.74819996
0.89568397 0.02575779 0.95212347
0.64274223 0.28278821 0.94020044
0.83996010 0.33130216 0.91462610
0.70531860 0.43032853 0.01574956
0.00731907 0.43550963 0.15420320
0.88812938 0.55615099 0.08983846
0.90330499 0.47965634 0.88068347
0.68278113 0.41255158 0.29082587
0.85292643 0.43648484 0.27150954
0.73711606 0.56660604 0.33868021
0.95571023 0.59393933 0.28302335
0.71762123 0.38621821 0.47383658
0.88593228 0.42837362 0.65371468
0.76500423 0.59450551 0.61302838
0.85287716 0.49428329 0.45856725
0.72130593 0.40783870 0.79700616
0.02795933 0.36231059 0.95906401
0.76391320 0.55750550 0.92159506
0.05777381 0.61826064 0.78505791
0.74264625 0.73113479 0.05148890
0.93759155 0.74648991 0.11937553
0.76853301 0.03645172 0.13238232
0.91875674 0.82967276 0.94977149
0.69134188 0.74610497 0.27265716
0.04599063 0.73609638 0.29208847
0.74354125 0.92088727 0.34934090
0.80637646 0.86590471 0.15445266
0.86558218 0.79119641 0.31900699
0.90767836 0.68131223 0.46430228
0.62132017 0.74779306 0.61981901
0.84579668 0.87362857 0.51082917
0.73978592 0.80275667 0.78187109
0.86403435 0.70408572 0.83170399
0.77263090 0.87865850 0.96326925
0.88979851 0.89758141 0.76069063
KC3P opt. all (VASP)
1
14.324233 0.078802 0.504856
0.079566 14.354182 0.027919
0.424540 0.024341 12.354133
C Si O
13 65 138
Direct configuration= 51
-0.01964395 0.00764309 -0.01388065
0.05694983 0.02524708 0.89881521
0.19225204 0.68266222 0.10245265
0.26792212 0.64111462 0.04271513
0.17752100 0.53874518 0.38669925
0.12909670 0.89146027 0.35342581
0.15857652 0.77250311 0.11660823
0.06219748 0.70499937 0.77056713
0.48277953 0.13043821 0.93266676
0.36918951 0.37202873 0.20884605
0.31675127 0.69663049 0.95103660
0.34797607 0.68641750 0.84283395
0.60020594 0.43119683 0.31393388
0.15174796 0.19421682 0.09305499
0.07636776 0.04625381 0.26685305
0.20607774 0.17017968 0.37461768
0.97770008 0.17208582 0.69090833
0.19116677 0.18406434 0.64726986
0.98352344 0.94947096 0.71941939
0.14653724 0.11776964 0.87887777
0.07927795 0.43561189 0.03449395
0.22024759 0.55601361 0.14585743
0.06157803 0.34301551 0.25087641
-0.00233028 0.46070105 0.64845964
0.27176533 0.41235142 0.81943764
0.94704514 0.29552085 0.91796976
0.11390853 0.51809710 0.83969058
0.87003241 0.56931913 0.95714030
0.25892375 0.85941385 0.07208549
0.03599514 0.75524178 0.16667084
0.01111399 0.65412981 0.38515660
0.07920137 0.79053709 0.57800992
0.14771098 0.86650866 0.84996295
0.29715463 0.07018423 0.00709708
0.52920403 0.19789561 0.15399371
0.49539695 0.89321480 0.33581469
0.54514899 0.09460949 0.36127105
0.35940496 0.11089584 0.52803903
0.54971071 0.18180339 0.71249646
0.26825497 0.84672552 0.64451506
0.47112969 0.41909556 0.13947278
0.50680006 0.61367385 0.19257292
0.36232216 0.26494339 0.28065769
0.51474007 0.55574701 0.44999578
0.14604353 0.35677594 0.48673872
0.49648677 0.44484877 0.65946728
0.36290138 0.29828910 0.54727374
0.46228483 0.44693394 0.89404993
0.62953368 0.71474042 0.03578067
0.43987033 0.78456130 0.15427073
0.29979359 0.84763616 0.42600100
0.31896928 0.63161748 0.49029388
0.63369082 0.81731058 0.51261414
0.32186665 0.58315859 0.74673402
0.41086469 0.79773063 0.79150457
0.66927226 0.93095151 -0.01053675
0.83669663 0.22173537 0.08487433
0.66257098 0.03514716 0.19037311
0.92061149 0.16814782 0.29163845
0.76470272 0.95164422 0.47602510
0.81994651 0.16525282 0.52231543
0.52165207 0.98578976 0.79035297
0.79051034 0.05865609 0.00365783
0.67326218 0.32833898 0.05330815
0.92020021 0.51232785 0.20496906
0.77308784 0.45489821 0.37720287
0.65381503 0.31444000 0.55904317
0.85822876 0.52615113 0.58111897
0.64145682 0.32972946 0.82165477
0.78627879 0.43970338 0.90011748
0.55893816 0.63196074 0.83832631
0.84260052 0.79835157 0.05224352
0.66815103 0.65333558 0.34925034
0.77077440 0.83118468 0.27168151
0.65863566 0.63544529 0.61259387
0.84520301 0.77215280 0.44752229
0.62863374 0.81470843 0.81203158
0.83850420 0.82304503 0.85055029
0.10711993 0.10455119 0.15962305
0.12549226 0.29819270 0.13830136
0.26163836 0.16407485 0.07281501
0.14028233 0.08147019 0.36245473
0.30009384 0.12456159 0.42224888
0.14025967 0.25447872 0.43194909
0.25499846 0.22415592 0.27242505
0.08068095 0.18060923 0.61918665
0.25864840 0.09303034 0.61190750
0.97420992 0.23638095 0.80098560
0.37501904 0.29250004 0.41481766
0.96714235 0.05924544 0.71416193
0.24017162 0.05826504 0.89666810
0.11464953 0.19204805 0.97163396
0.18057533 0.18970329 0.77786557
0.06783944 0.53444186 0.96475553
0.17611009 0.46269901 0.09870037
0.05660415 0.39105542 0.56007162
0.19774000 0.43906535 0.41589869
0.08499678 0.55606369 0.39039202
0.22726169 0.55232472 0.28067209
0.06641890 0.45509804 0.74642792
0.23681219 0.29328694 0.58346432
0.17491266 0.41324121 0.88740898
0.21918661 0.59019891 0.46145786
0.35672709 0.39650507 0.89349884
0.21815912 0.57241751 0.81769424
0.91694780 0.67077497 0.92115303
0.27782041 0.44733917 0.69819439
0.17708400 0.87743470 0.96924269
0.34002683 0.83930550 0.16592460
-0.00825027 0.97405801 0.07572779
0.28048206 0.97481093 0.07796771
0.21369319 0.85641189 0.34344610
0.10172823 0.93185369 0.26311890
0.51450238 0.83245074 0.22978990
0.06722965 0.71545801 0.48483795
0.18846519 0.77408157 0.61020881
0.04605461 0.89798458 0.62452433
0.07625265 0.88728819 0.43913607
0.02076106 0.74253262 0.69288201
0.11188675 0.75698240 0.83451969
0.06002559 0.94414152 0.82653470
0.22603050 0.89609768 0.75575021
0.50533631 0.18355457 0.01040091
0.60805134 0.11835687 0.13238438
0.54314060 0.44454046 0.23697829
0.57668790 0.30317656 0.13676752
0.51535782 -0.00010632 0.29515984
0.66116073 0.06649358 0.32307975
0.41579666 0.19125706 0.19183885
0.53947336 0.19710303 0.31055865
0.46516616 0.08080559 0.47196411
0.53074243 0.06686020 0.69352457
0.38641907 0.19920305 0.60300743
0.56025872 0.23612274 0.58903948
0.48180923 0.19514583 0.82762557
0.54032970 0.04834419 0.89954711
0.39845389 0.08693304 0.95115181
0.64846999 0.23894202 0.74379081
0.48440086 0.39809997 0.01034189
0.45221231 0.53322695 0.13511200
0.41763823 0.68467206 0.21517323
0.63550869 0.68509341 0.90474387
0.56015193 0.45117651 0.41145845
0.40643883 0.57929379 0.42298995
0.55605390 0.61746676 0.32078362
0.42330567 0.37227295 0.60621791
0.60493664 0.40587765 0.62343345
0.49510750 0.53653797 0.57947233
0.61511960 0.62212125 0.48466177
0.53460105 0.39070366 0.80347292
0.50578243 0.55517317 0.91461325
0.42610302 0.51186000 0.75831085
0.60728607 0.59280983 0.72390009
0.60739658 0.63131704 0.12682324
0.51408585 0.75543997 0.05057662
0.60554843 0.85536861 0.93536246
0.33112996 0.78533632 -0.01259493
0.54882905 0.83046323 0.43064018
0.38520175 0.90228955 0.37208088
0.62936696 0.94187032 0.11547668
0.32719978 0.73979110 0.44755465
0.72718329 0.75014062 0.46004195
0.27824806 0.91221372 0.53652495
0.66452331 0.92200670 0.53896694
0.32172267 0.62410631 0.62202019
0.52373897 0.74834217 0.79650942
0.37207128 0.80574932 0.66714398
0.43162513 0.91027468 0.81430089
0.70704847 0.02649976 0.92969036
0.78583188 0.16796391 0.98970464
0.75782312 0.29488339 0.12745141
0.94117093 0.22863164 0.02746875
0.85303659 0.16495875 0.19627783
0.96756810 0.06410319 0.30278267
0.86454583 0.19126081 0.40442573
0.99399570 0.25151533 0.26628573
0.78884472 0.05450247 0.51435460
0.89323196 0.18993949 0.61342787
0.73154684 0.23064466 0.54907975
0.96667874 0.56544185 0.60349510
0.60280564 0.91145566 0.74815630
0.89560260 0.02580089 0.95198902
0.64233188 0.28246131 0.94030247
0.83988266 0.33112000 0.91453381
0.70506821 0.43012867 0.01582867
0.00729557 0.43555403 0.15409275
0.88780902 0.55636838 0.09005733
0.90311538 0.47975861 0.88103378
0.68255956 0.41281931 0.29090167
0.85290668 0.43648971 0.27150051
0.73698369 0.56653142 0.33880231
0.95567392 0.59389639 0.28325075
0.71758862 0.38555184 0.47353298
0.88593240 0.42848302 0.65386371
0.76506187 0.59457006 0.61295060
0.85272280 0.49408975 0.45866942
0.72100030 0.40784209 0.79726524
0.02789096 0.36221712 0.95917413
0.76368221 0.55729037 0.92186701
0.05795186 0.61835697 0.78488523
0.74280362 0.73096740 0.05168333
0.93782858 0.74678374 0.11917144
0.76870765 0.03642730 0.13235338
0.91858880 0.82958276 0.94963200
0.69128921 0.74611933 0.27277440
0.04611475 0.73595963 0.29193074
0.74353556 0.92064656 0.34973983
0.80651870 0.86591357 0.15450734
0.86554939 0.79095198 0.31911682
0.90766119 0.68094658 0.46412960
0.62121322 0.74777952 0.61973770
0.84610383 0.87342656 0.51085571
0.73933628 0.80299454 0.78197579
0.86385568 0.70409836 0.83158404
0.77229129 0.87859030 0.96321495
0.88975650 0.89741426 0.76066193
KC3P opt. all (VASP)
1
14.321759 0.077704 0.502971
0.078605 14.366705 0.021510
0.422918 0.018829 12.352735
C Si O
13 65 138
Direct configuration= 52
-0.02019899 0.00800857 -0.01413300
0.05667398 0.02498041 0.89856972
0.19348130 0.68253835 0.10247689
0.26882487 0.64060616 0.04209378
0.17809917 0.53853637 0.38601961
0.12916737 0.89201952 0.35303879
0.15928185 0.77216634 0.11726519
0.06247166 0.70421216 0.77057111
0.48298758 0.13014005 0.93144733
0.36845277 0.37291941 0.20616563
0.31657921 0.69641754 0.94961374
0.34917473 0.68601423 0.84185015
0.59812282 0.43251661 0.31223829
0.15201346 0.19418606 0.09311741
0.07609970 0.04704231 0.26705615
0.20673912 0.17042898 0.37450399
0.97782562 0.17139583 0.69103483
0.19106607 0.18476516 0.64767554
0.98279748 0.94901812 0.71950230
0.14598176 0.11809127 0.87855492
0.07956345 0.43583277 0.03414922
0.21990897 0.55669137 0.14510176
0.06257060 0.34323762 0.25002865
-0.00183369 0.46116511 0.64801706
0.27129702 0.41316535 0.82014060
0.94711204 0.29556451 0.91764651
0.11405137 0.51848615 0.83973343
0.86907768 0.56945726 0.95848397
0.25966055 0.85961490 0.07058470
0.03663139 0.75535711 0.16677015
0.01116812 0.65381647 0.38507962
0.07934792 0.79091097 0.57772966
0.14808278 0.86627546 0.85016964
0.29722598 0.06969139 0.00643951
0.52818146 0.19753929 0.15247206
0.49597777 0.89273237 0.33668415
0.54545517 0.09388689 0.36206149
0.35963334 0.11108178 0.52739250
0.54999867 0.18133224 0.71203884
0.26828328 0.84705800 0.64481675
0.47140092 0.41927644 0.13868651
0.50681136 0.61316360 0.19287386
0.36159983 0.26658214 0.27990887
0.51463559 0.55658631 0.45027750
0.14641706 0.35686679 0.48669305
0.49633916 0.44431206 0.65913098
0.36228814 0.29838420 0.54643238
0.46237584 0.44794424 0.89329888
0.63007824 0.71324387 0.03725190
0.44082229 0.78435467 0.15541456
0.29980892 0.84746605 0.42604738
0.31865681 0.63191769 0.49102125
0.63398345 0.81749406 0.51328166
0.32242754 0.58341286 0.74716778
0.41075651 0.79863935 0.79151377
0.66924630 0.93103340 -0.00984286
0.83668885 0.22186189 0.08570555
0.66320101 0.03548919 0.19045027
0.92088901 0.16903905 0.29272211
0.76577519 0.95057516 0.47732465
0.82014687 0.16512420 0.52287292
0.52180257 0.98628548 0.79014297
0.79055459 0.05873084 0.00345300
0.67178573 0.32742371 0.05378599
0.91992416 0.51238329 0.20540114
0.77308969 0.45451641 0.37717445
0.65358798 0.31312660 0.55945949
0.85846220 0.52588116 0.58105315
0.64043762 0.32957489 0.82275775
0.78538855 0.43924713 0.90111390
0.55940043 0.63205020 0.83800865
0.84327366 0.79940691 0.05216553
0.66780842 0.65347547 0.34942073
0.77113838 0.83081424 0.27111521
0.65877235 0.63618713 0.61214436
0.84565321 0.77128477 0.44791947
0.62749036 0.81642673 0.81276447
0.83779427 0.82193505 0.84903741
0.10705361 0.10456326 0.16020966
0.12581075 0.29810187 0.13757508
0.26206553 0.16337562 0.07248086
0.13980625 0.08182011 0.36279858
0.30116683 0.12405300 0.42091078
0.14049153 0.25433477 0.43245460
0.25456547 0.22401178 0.27207802
0.08069451 0.18102318 0.61947168
0.25875173 0.09394344 0.61146123
0.97421952 0.23616836 0.80100216
0.37425285 0.29355662 0.41439528
0.96708784 0.05890154 0.71458445
0.23982689 0.05829944 0.89640990
0.11401615 0.19138881 0.97223209
0.18082847 0.19008280 0.77824322
0.06757036 0.53432591 0.96421652
0.17654417 0.46272378 0.09842404
0.05667118 0.39140389 0.55982280
0.19808953 0.43886689 0.41642156
0.08528371 0.55646150 0.38946464
0.22774790 0.55165178 0.28050787
0.06662868 0.45485378 0.74621991
0.23682780 0.29305342 0.58352190
0.17397753 0.41381902 0.88818802
0.21954503 0.59018930 0.46111147
0.35676059 0.39800074 0.89424742
0.21858801 0.57221723 0.81861951
0.91586046 0.67041601 0.92122485
0.27768697 0.44709138 0.69871068
0.17682017 0.87766137 0.96928451
0.34183799 0.83897710 0.16459191
-0.00840848 0.97571843 0.07513640
0.28193153 0.97431240 0.07734250
0.21433554 0.85708957 0.34286053
0.10165305 0.93232639 0.26290326
0.51550841 0.83207650 0.23067561
0.06735421 0.71567172 0.48473892
0.18792748 0.77405267 0.61118427
0.04704013 0.89799545 0.62420123
0.07643605 0.88696061 0.43799030
0.02019999 0.74229627 0.69261596
0.11193300 0.75727073 0.83360390
0.05990898 0.94461774 0.82568695
0.22645179 0.89576271 0.75652092
0.50483989 0.18338768 0.00942114
0.60721488 0.11733311 0.13263177
0.54413779 0.44512075 0.23814854
0.57573918 0.30265303 0.13712892
0.51600606 -0.00111200 0.29637275
0.66120083 0.06634880 0.32330412
0.41485117 0.19373578 0.19082873
0.53745220 0.19527024 0.30973735
0.46602710 0.07854380 0.47424129
0.53139731 0.06743556 0.69357274
0.38726808 0.19977322 0.60174641
0.55976035 0.23580194 0.58913318
0.48127861 0.19507146 0.82735090
0.54064452 0.04869614 0.89900699
0.39855249 0.08629135 0.94936772
0.64802065 0.23861955 0.74433933
0.48617634 0.39939957 0.00941744
0.45123815 0.53317013 0.13524379
0.41866818 0.68460445 0.21544589
0.63553641 0.68523331 0.90585429
0.56046204 0.45140402 0.41114864
0.40615027 0.57956645 0.42386764
0.55575377 0.61781314 0.32088383
0.42312911 0.37254067 0.60509656
0.60479626 0.40517989 0.62265124
0.49491623 0.53649062 0.57970984
0.61479768 0.62197530 0.48457162
0.53445950 0.39032543 0.80318413
0.50611758 0.55625625 0.91430947
0.42650689 0.51122188 0.75811753
0.60712754 0.59350328 0.72341882
0.60828998 0.62973603 0.12619226
0.51520695 0.75548328 0.05144134
0.60414623 0.85660513 0.93563176
0.33029662 0.78567875 -0.01492727
0.54983034 0.83147006 0.43167896
0.38598028 0.90103909 0.37164163
0.62963018 0.94215273 0.11651669
0.32652948 0.73975114 0.44894770
0.72729630 0.74985836 0.46048523
0.27785966 0.91194099 0.53616510
0.66610737 0.92131852 0.54087942
0.32150122 0.62418139 0.62241311
0.52452626 0.74951774 0.79692303
0.37219851 0.80610668 0.66743089
0.43156589 0.91102398 0.81356509
0.70710313 0.02716206 0.93024380
0.78518380 0.16848015 0.99116496
0.75667220 0.29491500 0.12783146
0.94092595 0.22893977 0.02710690
0.85313302 0.16630030 0.19708902
0.96755858 0.06473217 0.30320773
0.86439531 0.19257482 0.40533884
0.99477353 0.25146521 0.26752558
0.79071638 0.05370326 0.51403932
0.89358387 0.18970284 0.61331434
0.73087594 0.22903104 0.55187960
0.96689785 0.56535782 0.60199382
0.60249141 0.91170176 0.74777694
0.89540649 0.02617794 0.95125577
0.64102246 0.28141363 0.94067801
0.83938199 0.33068387 0.91417596
0.70434662 0.42957842 0.01582291
0.00706983 0.43573125 0.15380275
0.88637315 0.55710360 0.09052730
0.90224808 0.48021432 0.88259034
0.68300391 0.41315561 0.29066150
0.85261186 0.43656698 0.27145263
0.73670595 0.56620447 0.33934765
0.95537078 0.59333200 0.28380547
0.71784972 0.38296498 0.47175301
0.88563340 0.42912412 0.65443771
0.76506293 0.59503420 0.61265029
0.85181521 0.49310663 0.45894465
0.71994887 0.40810896 0.79865068
0.02747632 0.36186756 0.95950379
0.76265292 0.55690701 0.92292207
0.05852523 0.61971742 0.78414049
0.74346880 0.73012011 0.05250246
0.93842575 0.74798836 0.11823496
0.76968288 0.03597338 0.13216432
0.91737642 0.82916743 0.94885288
0.69090600 0.74600186 0.27326991
0.04683087 0.73527720 0.29173708
0.74360493 0.91968449 0.35118847
0.80713470 0.86580066 0.15458512
0.86542482 0.78991350 0.31990623
0.90740006 0.67960171 0.46345819
0.62094914 0.74773943 0.61953948
0.84723733 0.87262001 0.51095007
0.73770629 0.80380506 0.78211497
0.86272513 0.70483394 0.83076746
0.77132878 0.87779030 0.96272264
0.88936794 0.89650982 0.76048523
KC3P opt. all (VASP)
1
14.320893 0.077319 0.502310
0.078269 14.371090 0.019266
0.422350 0.016899 12.352245
C Si O
13 65 138
Direct configuration= 53
-0.02039341 0.00813641 -0.01422134
0.05657735 0.02488706 0.89848367
0.19391187 0.68249504 0.10248543
0.26914105 0.64042819 0.04187610
0.17830166 0.53846324 0.38578156
0.12919213 0.89221516 0.35290334
0.15952893 0.77204862 0.11749527
0.06256768 0.70393672 0.77057238
0.48306041 0.13003556 0.93102018
0.36819463 0.37323069 0.20522694
0.31651888 0.69634283 0.94911533
0.34959454 0.68587302 0.84150555
0.59739313 0.43297813 0.31164453
0.15210646 0.19417532 0.09313928
0.07600583 0.04731823 0.26712742
0.20697079 0.17051622 0.37446425
0.97786958 0.17115442 0.69107902
0.19103083 0.18501043 0.64781775
0.98254319 0.94885966 0.71953122
0.14578719 0.11820376 0.87844188
0.07966344 0.43591002 0.03402854
0.21979034 0.55692841 0.14483718
0.06291825 0.34331526 0.24973182
-0.00165976 0.46132744 0.64786215
0.27113302 0.41345023 0.82038694
0.94713546 0.29557975 0.91753330
0.11410141 0.51862230 0.83974851
0.86874332 0.56950575 0.95895457
0.25991857 0.85968506 0.07005913
0.03685426 0.75539749 0.16680498
0.01118708 0.65370682 0.38505261
0.07939925 0.79104176 0.57763157
0.14821302 0.86619390 0.85024201
0.29725093 0.06951885 0.00620911
0.52782322 0.19741438 0.15193899
0.49618124 0.89256370 0.33698862
0.54556243 0.09363416 0.36233823
0.35971331 0.11114676 0.52716610
0.55009951 0.18116733 0.71187848
0.26829322 0.84717438 0.64492247
0.47149589 0.41933964 0.13841116
0.50681532 0.61298510 0.19297917
0.36134682 0.26715544 0.27964685
0.51459902 0.55688003 0.45037632
0.14654789 0.35689858 0.48667709
0.49628743 0.44412421 0.65901309
0.36207331 0.29841735 0.54613768
0.46240770 0.44829765 0.89303602
0.63026901 0.71272043 0.03776695
0.44115578 0.78428254 0.15581519
0.29981428 0.84740653 0.42606360
0.31854739 0.63202282 0.49127605
0.63408598 0.81755836 0.51351551
0.32262403 0.58350191 0.74731978
0.41071864 0.79895731 0.79151715
0.66923724 0.93106214 -0.00959981
0.83668616 0.22190627 0.08599671
0.66342170 0.03560890 0.19047739
0.92098627 0.16935105 0.29310183
0.76615088 0.95020129 0.47777968
0.82021707 0.16507928 0.52306817
0.52185529 0.98645891 0.79006952
0.79057008 0.05875697 0.00338127
0.67126857 0.32710347 0.05395311
0.91982748 0.51240275 0.20555247
0.77309033 0.45438281 0.37716442
0.65350844 0.31266708 0.55960506
0.85854396 0.52578669 0.58103006
0.64008066 0.32952092 0.82314398
0.78507675 0.43908760 0.90146276
0.55956234 0.63208148 0.83789743
0.84350945 0.79977618 0.05213844
0.66768843 0.65352443 0.34948042
0.77126584 0.83068456 0.27091681
0.65882023 0.63644665 0.61198706
0.84581091 0.77098111 0.44805845
0.62708993 0.81702804 0.81302142
0.83754553 0.82154644 0.84850728
0.10703040 0.10456756 0.16041513
0.12592228 0.29807000 0.13732070
0.26221513 0.16313092 0.07236372
0.13963952 0.08194258 0.36291905
0.30154260 0.12387489 0.42044208
0.14057276 0.25428448 0.43263165
0.25441378 0.22396128 0.27195643
0.08069928 0.18116806 0.61957158
0.25878793 0.09426288 0.61130509
0.97422288 0.23609397 0.80100793
0.37398447 0.29392624 0.41424749
0.96706875 0.05878127 0.71473238
0.23970613 0.05831143 0.89631946
0.11379430 0.19115819 0.97244144
0.18091716 0.19021565 0.77837558
0.06747609 0.53428526 0.96402769
0.17669621 0.46273243 0.09832728
0.05669465 0.39152579 0.55973572
0.19821198 0.43879753 0.41660468
0.08538419 0.55660058 0.38913991
0.22791818 0.55141631 0.28045026
0.06670214 0.45476828 0.74614702
0.23683326 0.29297171 0.58354202
0.17365002 0.41402128 0.88846093
0.21967057 0.59018589 0.46099016
0.35677238 0.39852419 0.89450988
0.21873827 0.57214728 0.81894358
0.91547960 0.67029039 0.92124989
0.27764024 0.44700475 0.69889146
0.17672776 0.87774068 0.96929919
0.34247233 0.83886206 0.16412517
-0.00846388 0.97629934 0.07492956
0.28243921 0.97413792 0.07712350
0.21456053 0.85732664 0.34265559
0.10162672 0.93249177 0.26282782
0.51586082 0.83194570 0.23098581
0.06739784 0.71574649 0.48470427
0.18773917 0.77404267 0.61152590
0.04738532 0.89799924 0.62408811
0.07650025 0.88684585 0.43758894
0.02000345 0.74221352 0.69252270
0.11194917 0.75737149 0.83328320
0.05986811 0.94478425 0.82539010
0.22659938 0.89564562 0.75679082
0.50466597 0.18332913 0.00907792
0.60692188 0.11697490 0.13271819
0.54448714 0.44532398 0.23855857
0.57540687 0.30246986 0.13725536
0.51623314 -0.00146372 0.29679742
0.66121488 0.06629818 0.32338268
0.41452001 0.19460294 0.19047533
0.53674418 0.19462876 0.30944925
0.46632870 0.07775272 0.47503851
0.53162671 0.06763691 0.69358974
0.38756543 0.19997258 0.60130488
0.55958578 0.23568969 0.58916592
0.48109274 0.19504539 0.82725465
0.54075478 0.04881923 0.89881789
0.39858694 0.08606659 0.94874272
0.64786328 0.23850678 0.74453137
0.48679823 0.39985424 0.00909398
0.45089694 0.53315024 0.13528989
0.41902895 0.68458086 0.21554143
0.63554617 0.68528242 0.90624324
0.56057066 0.45148359 0.41104018
0.40604924 0.57966197 0.42417509
0.55564865 0.61793434 0.32091898
0.42306723 0.37263419 0.60470384
0.60474704 0.40493563 0.62237714
0.49484924 0.53647408 0.57979301
0.61468492 0.62192421 0.48454001
0.53440990 0.39019304 0.80308290
0.50623499 0.55663519 0.91420328
0.42664833 0.51099859 0.75804973
0.60707201 0.59374585 0.72325037
0.60860286 0.62918276 0.12597102
0.51559968 0.75549858 0.05174427
0.60365511 0.85703780 0.93572623
0.33000465 0.78579823 -0.01574415
0.55018112 0.83182253 0.43204303
0.38625294 0.90060151 0.37148759
0.62972242 0.94225169 0.11688103
0.32629475 0.73973733 0.44943557
0.72733590 0.74975966 0.46064045
0.27772360 0.91184550 0.53603899
0.66666228 0.92107801 0.54154922
0.32142367 0.62420772 0.62255073
0.52480207 0.74992916 0.79706815
0.37224310 0.80623176 0.66753146
0.43154513 0.91128607 0.81330751
0.70712231 0.02739388 0.93043777
0.78495686 0.16866097 0.99167650
0.75626908 0.29492608 0.12796452
0.94084014 0.22904753 0.02698021
0.85316686 0.16676983 0.19737338
0.96755527 0.06495232 0.30335672
0.86434265 0.19303472 0.40565888
0.99504603 0.25144786 0.26795987
0.79137194 0.05342361 0.51392885
0.89370713 0.18962003 0.61327455
0.73064101 0.22846678 0.55285992
0.96697454 0.56532822 0.60146799
0.60238134 0.91178781 0.74764410
0.89533777 0.02630977 0.95099901
0.64056380 0.28104706 0.94080928
0.83920660 0.33053120 0.91405052
0.70409386 0.42938586 0.01582075
0.00699075 0.43579321 0.15370120
0.88587024 0.55736089 0.09069197
0.90194436 0.48037396 0.88313557
0.68315956 0.41327326 0.29057747
0.85250859 0.43659400 0.27143586
0.73660869 0.56609013 0.33953859
0.95526461 0.59313458 0.28399964
0.71794105 0.38205959 0.47112912
0.88552870 0.42934852 0.65463886
0.76506329 0.59519657 0.61254519
0.85149729 0.49276264 0.45904083
0.71958065 0.40820250 0.79913592
0.02733108 0.36174528 0.95961917
0.76229242 0.55677298 0.92329148
0.05872606 0.62019337 0.78387993
0.74370181 0.72982377 0.05278925
0.93863491 0.74840975 0.11790720
0.77002446 0.03581455 0.13209807
0.91695172 0.82902197 0.94857986
0.69077179 0.74596082 0.27344342
0.04708168 0.73503840 0.29166916
0.74362927 0.91934805 0.35169569
0.80735047 0.86576117 0.15461238
0.86538119 0.78955023 0.32018253
0.90730855 0.67913104 0.46322277
0.62085663 0.74772537 0.61947004
0.84763435 0.87233784 0.51098303
0.73713537 0.80408865 0.78216378
0.86232911 0.70509118 0.83048153
0.77099161 0.87751028 0.96255002
0.88923182 0.89619332 0.76042316
KC3P opt. all (VASP)
1
14.318481 0.077293 0.503789
0.078344 14.388789 0.013341
0.423481 0.011820 12.355116
C Si O
13 65 138
Direct configuration= 54
-0.02074768 0.00880474 -0.01499987
0.05629200 0.02496931 0.89826446
0.19545090 0.68192043 0.10240943
0.27009399 0.64029801 0.04093390
0.17885604 0.53843922 0.38513008
0.12836014 0.89229986 0.35460676
0.16059575 0.77183682 0.11802042
0.06306123 0.70552560 0.76961762
0.48279563 0.12989238 0.92956267
0.36727771 0.37399223 0.20234658
0.31646126 0.69627326 0.94782319
0.35076190 0.68566482 0.84105781
0.59813162 0.43383293 0.31194899
0.15254643 0.19389313 0.09314364
0.07578210 0.04788282 0.26746160
0.20733173 0.17040762 0.37470979
0.97799858 0.17065105 0.69136436
0.19097039 0.18558273 0.64789089
0.98172005 0.94788961 0.71955102
0.14517996 0.11827846 0.87833372
0.08006853 0.43606735 0.03358638
0.21932429 0.55759061 0.14465100
0.06384024 0.34345307 0.24895229
-0.00162265 0.46151046 0.64772852
0.27064644 0.41459079 0.82095079
0.94702784 0.29527002 0.91712115
0.11419438 0.51907834 0.83928950
0.86759509 0.56968361 0.96062995
0.26069492 0.85958876 0.06885662
0.03705394 0.75579188 0.16682720
0.01134371 0.65325172 0.38526082
0.07934966 0.79134411 0.57736106
0.14835867 0.86585256 0.85035406
0.29718767 0.06898575 0.00532620
0.52658657 0.19671922 0.15033519
0.49648350 0.89202548 0.33816810
0.54539367 0.09272382 0.36342275
0.36031546 0.11115930 0.52631791
0.55037009 0.18116386 0.71141584
0.26807179 0.84710210 0.64515591
0.47139832 0.41956337 0.13734283
0.50702632 0.61260549 0.19338802
0.36047416 0.26901645 0.27900450
0.51467139 0.55738458 0.45093534
0.14686852 0.35676624 0.48681203
0.49630334 0.44357964 0.65851788
0.36147959 0.29895666 0.54558870
0.46272420 0.44936065 0.89237117
0.63095924 0.71096313 0.03934045
0.44229011 0.78401607 0.15656240
0.29970039 0.84699730 0.42656177
0.31852041 0.63219966 0.49204263
0.63452554 0.81774184 0.51434286
0.32319792 0.58351594 0.74709300
0.41073765 0.79932181 0.79126678
0.66942167 0.93153158 -0.00874824
0.83650485 0.22225503 0.08730703
0.66415296 0.03602124 0.19045131
0.92087853 0.17064237 0.29421678
0.76753308 0.94938706 0.47873458
0.82031920 0.16489217 0.52370129
0.52177572 0.98719907 0.78970842
0.79067752 0.05929596 0.00304537
0.67003656 0.32633347 0.05434623
0.91934729 0.51241992 0.20564522
0.77285575 0.45399176 0.37694863
0.65336560 0.31170150 0.55974832
0.85880519 0.52548322 0.58141093
0.63916068 0.32940757 0.82432019
0.78376615 0.43842671 0.90275562
0.56008823 0.63257199 0.83744673
0.84392088 0.80067044 0.05197238
0.66779307 0.65326464 0.34982366
0.77181703 0.83010563 0.27090139
0.65898778 0.63699225 0.61154501
0.84621125 0.77014214 0.44854096
0.62646501 0.81887033 0.81326641
0.83688951 0.82118250 0.84733548
0.10700825 0.10490339 0.16058154
0.12623140 0.29798487 0.13662647
0.26252339 0.16245008 0.07190438
0.13947051 0.08264135 0.36341463
0.30250217 0.12347173 0.41906714
0.14088486 0.25385060 0.43312087
0.25397793 0.22415779 0.27153892
0.08072887 0.18152375 0.62002930
0.25875864 0.09517246 0.61092418
0.97438462 0.23570047 0.80088730
0.37299310 0.29517799 0.41350620
0.96722143 0.05846992 0.71489040
0.23942613 0.05833552 0.89623871
0.11314673 0.19056705 0.97308025
0.18123851 0.19056574 0.77877001
0.06700840 0.53441466 0.96361369
0.17682346 0.46282807 0.09801623
0.05697404 0.39145874 0.55914604
0.19881860 0.43889477 0.41679448
0.08620442 0.55663681 0.38790703
0.22819133 0.55077262 0.27995141
0.06682425 0.45510299 0.74620222
0.23674931 0.29264361 0.58355966
0.17284824 0.41445549 0.88922954
0.21979872 0.59007675 0.46058322
0.35662908 0.39997844 0.89541828
0.21929005 0.57175469 0.81973596
0.91453684 0.66982511 0.92140455
0.27737137 0.44664378 0.69965505
0.17659231 0.87813155 0.96955131
0.34391663 0.83871460 0.16240879
-0.00828608 0.97778959 0.07494649
0.28370632 0.97362724 0.07620605
0.21505974 0.85798860 0.34192253
0.10153698 0.93324985 0.26227029
0.51691177 0.83150922 0.23186349
0.06734394 0.71587297 0.48455707
0.18750882 0.77410892 0.61255364
0.04777189 0.89846991 0.62418102
0.07774923 0.88671798 0.43482730
0.01963353 0.74180020 0.69229887
0.11189466 0.75765321 0.83274811
0.05976746 0.94497751 0.82480470
0.22726457 0.89541458 0.75749045
0.50417546 0.18292709 0.00831371
0.60611931 0.11611988 0.13317180
0.54390846 0.44611339 0.23741585
0.57450316 0.30231506 0.13742869
0.51676409 -0.00262846 0.29802386
0.66086616 0.06642466 0.32371161
0.41369788 0.19696232 0.18946326
0.53460357 0.19307378 0.30858012
0.46719342 0.07556142 0.47696448
0.53228634 0.06811123 0.69324596
0.38832663 0.20052013 0.59999539
0.55925974 0.23541002 0.58892108
0.48051967 0.19461883 0.82708423
0.54147738 0.04927804 0.89836252
0.39859707 0.08570850 0.94681808
0.64724015 0.23800974 0.74516933
0.48864652 0.40126600 0.00801312
0.44988259 0.53309634 0.13551010
0.42017324 0.68462144 0.21590188
0.63554828 0.68533292 0.90749856
0.56064197 0.45210674 0.41078832
0.40584049 0.57989035 0.42489043
0.55541568 0.61789635 0.32079989
0.42277223 0.37297993 0.60355554
0.60440215 0.40409645 0.62175551
0.49482444 0.53620875 0.57991600
0.61439532 0.62182605 0.48444154
0.53413851 0.38987844 0.80274296
0.50635784 0.55741751 0.91405335
0.42712693 0.51032968 0.75787961
0.60686172 0.59448870 0.72293336
0.60913558 0.62728681 0.12575710
0.51692597 0.75547962 0.05252350
0.60187689 0.85871213 0.93649271
0.32913277 0.78646653 -0.01837019
0.55116387 0.83284258 0.43336159
0.38747222 0.89950439 0.37091821
0.62998146 0.94250748 0.11836411
0.32543722 0.74021193 0.45077655
0.72766415 0.74928201 0.46131727
0.27743229 0.91147912 0.53570017
0.66843537 0.92044799 0.54371034
0.32122643 0.62404531 0.62336645
0.52494943 0.75052881 0.79747956
0.37225716 0.80669730 0.66770336
0.43151061 0.91205012 0.81280709
0.70658894 0.02734364 0.93096341
0.78433425 0.16881222 0.99283607
0.75507619 0.29498828 0.12819814
0.94068737 0.22933920 0.02693332
0.85322955 0.16807959 0.19806951
0.96750813 0.06539514 0.30394600
0.86426098 0.19443334 0.40657816
0.99585138 0.25146665 0.26936006
0.79343684 0.05278207 0.51377764
0.89421485 0.18935655 0.61326892
0.73001068 0.22657480 0.55555129
0.96710963 0.56498299 0.59984640
0.60181566 0.91249697 0.74684131
0.89516212 0.02684518 0.94999379
0.63966501 0.28032853 0.94132677
0.83876925 0.33043385 0.91365409
0.70337170 0.42856688 0.01581310
0.00676228 0.43598257 0.15348049
0.88460123 0.55780759 0.09142145
0.90113821 0.48057234 0.88468985
0.68247519 0.41342247 0.29002530
0.85228801 0.43672054 0.27120303
0.73639610 0.56627245 0.34015810
0.95489030 0.59236760 0.28419185
0.71843118 0.37936898 0.46946101
0.88529737 0.43021635 0.65521834
0.76502655 0.59574438 0.61221329
0.85058256 0.49172094 0.45950501
0.71850817 0.40846965 0.80065330
0.02708051 0.36174432 0.95995108
0.76125773 0.55692866 0.92431707
0.05920512 0.61938573 0.78383955
0.74452187 0.72909018 0.05370263
0.93925895 0.74958868 0.11714906
0.77107683 0.03512663 0.13204879
0.91568909 0.82878700 0.94731901
0.69036012 0.74587559 0.27376397
0.04790040 0.73419965 0.29188499
0.74386870 0.91825595 0.35261844
0.80796518 0.86580585 0.15464334
0.86521817 0.78863843 0.32065769
0.90699790 0.67796549 0.46270407
0.62066870 0.74778616 0.61943414
0.84879360 0.87141925 0.51120700
0.73606444 0.80463322 0.78188401
0.86109086 0.70557699 0.82969717
0.77047828 0.87630199 0.96197073
0.88873254 0.89525643 0.75991180
KC3P opt. all (VASP)
1
14.318082 0.077289 0.504034
0.078356 14.391713 0.012363
0.423668 0.010981 12.355590
C Si O
13 65 138
Direct configuration= 55
-0.02080622 0.00891498 -0.01512842
0.05624484 0.02498287 0.89822826
0.19570525 0.68182560 0.10239680
0.27025149 0.64027647 0.04077822
0.17894766 0.53843521 0.38502245
0.12822262 0.89231393 0.35488819
0.16077204 0.77180190 0.11810713
0.06314280 0.70578776 0.76946001
0.48275189 0.12986866 0.92932188
0.36712621 0.37411774 0.20187083
0.31645175 0.69626170 0.94760973
0.35095482 0.68563044 0.84098380
0.59825366 0.43397401 0.31199934
0.15261914 0.19384656 0.09314432
0.07574512 0.04797601 0.26751686
0.20739138 0.17038971 0.37475033
0.97801989 0.17056800 0.69141146
0.19096040 0.18567718 0.64790302
0.98158402 0.94772953 0.71955423
0.14507961 0.11829078 0.87831587
0.08013549 0.43609329 0.03351334
0.21924726 0.55769988 0.14462031
0.06399262 0.34347577 0.24882351
-0.00161652 0.46154066 0.64770645
0.27056601 0.41477905 0.82104404
0.94701006 0.29521888 0.91705304
0.11420975 0.51915357 0.83921370
0.86740531 0.56971305 0.96090675
0.26082323 0.85957279 0.06865795
0.03708694 0.75585696 0.16683090
0.01136959 0.65317663 0.38529517
0.07934147 0.79139399 0.57731639
0.14838274 0.86579624 0.85037254
0.29717723 0.06889772 0.00518030
0.52638222 0.19660440 0.15007022
0.49653344 0.89193673 0.33836289
0.54536578 0.09257365 0.36360184
0.36041498 0.11116132 0.52617778
0.55041482 0.18116326 0.71133941
0.26803519 0.84709019 0.64519447
0.47138221 0.41960023 0.13716637
0.50706118 0.61254287 0.19345553
0.36032995 0.26932353 0.27889855
0.51468334 0.55746787 0.45102772
0.14692150 0.35674440 0.48683430
0.49630597 0.44348974 0.65843603
0.36138148 0.29904563 0.54549807
0.46277651 0.44953604 0.89226142
0.63107330 0.71067322 0.03960023
0.44247756 0.78397214 0.15668579
0.29968156 0.84692979 0.42664404
0.31851594 0.63222889 0.49216928
0.63459818 0.81777217 0.51447954
0.32329277 0.58351824 0.74705552
0.41074079 0.79938195 0.79122545
0.66945214 0.93160910 -0.00860753
0.83647487 0.22231266 0.08752352
0.66427381 0.03608928 0.19044702
0.92086071 0.17085555 0.29440107
0.76776149 0.94925275 0.47889223
0.82033608 0.16486133 0.52380586
0.52176257 0.98732120 0.78964883
0.79069528 0.05938489 0.00298992
0.66983296 0.32620642 0.05441114
0.91926793 0.51242276 0.20566055
0.77281698 0.45392721 0.37691295
0.65334199 0.31154216 0.55977192
0.85884836 0.52543316 0.58147382
0.63900863 0.32938893 0.82451450
0.78354954 0.43831772 0.90296917
0.56017515 0.63265291 0.83737230
0.84398887 0.80081801 0.05194501
0.66781036 0.65322179 0.34988034
0.77190812 0.83001009 0.27089879
0.65901547 0.63708226 0.61147202
0.84627740 0.77000372 0.44862059
0.62636172 0.81917438 0.81330704
0.83678111 0.82112237 0.84714189
0.10700459 0.10495882 0.16060906
0.12628250 0.29797078 0.13651177
0.26257434 0.16233769 0.07182843
0.13944257 0.08275669 0.36349656
0.30266077 0.12340511 0.41883996
0.14093643 0.25377902 0.43320164
0.25390590 0.22419019 0.27146998
0.08073376 0.18158247 0.62010494
0.25875380 0.09532254 0.61086132
0.97441135 0.23563552 0.80086734
0.37282927 0.29538452 0.41338386
0.96724666 0.05841855 0.71491648
0.23937985 0.05833949 0.89622538
0.11303970 0.19046953 0.97318574
0.18129161 0.19062354 0.77883519
0.06693112 0.53443598 0.96354532
0.17684449 0.46284384 0.09796485
0.05702022 0.39144764 0.55904862
0.19891885 0.43891083 0.41682583
0.08633999 0.55664272 0.38770335
0.22823648 0.55066637 0.27986895
0.06684443 0.45515823 0.74621136
0.23673544 0.29258947 0.58356255
0.17271573 0.41452719 0.88935656
0.21981990 0.59005871 0.46051598
0.35660538 0.40021848 0.89556847
0.21938123 0.57168994 0.81986681
0.91438104 0.66974834 0.92143008
0.27732692 0.44658426 0.69978117
0.17656993 0.87819607 0.96959299
0.34415534 0.83869016 0.16212521
-0.00825670 0.97803553 0.07494940
0.28391574 0.97354290 0.07605443
0.21514224 0.85809780 0.34180147
0.10152216 0.93337492 0.26217825
0.51708544 0.83143725 0.23200843
0.06733503 0.71589383 0.48453276
0.18747073 0.77411992 0.61272343
0.04783577 0.89854760 0.62419639
0.07795568 0.88669672 0.43437105
0.01957239 0.74173197 0.69226187
0.11188566 0.75769968 0.83265974
0.05975084 0.94500937 0.82470802
0.22737450 0.89537650 0.75760600
0.50409440 0.18286069 0.00818744
0.60598667 0.11597880 0.13324668
0.54381284 0.44624360 0.23722715
0.57435380 0.30228953 0.13745733
0.51685183 -0.00282061 0.29822636
0.66080853 0.06644555 0.32376596
0.41356202 0.19735163 0.18929628
0.53424982 0.19281711 0.30843646
0.46733631 0.07519990 0.47728245
0.53239536 0.06818948 0.69318919
0.38845245 0.20061042 0.59977909
0.55920586 0.23536385 0.58888062
0.48042497 0.19454842 0.82705605
0.54159680 0.04935373 0.89828731
0.39859877 0.08564930 0.94650011
0.64713716 0.23792775 0.74527469
0.48895198 0.40149892 0.00783464
0.44971496 0.53308746 0.13554650
0.42036235 0.68462816 0.21596140
0.63554861 0.68534133 0.90770593
0.56065376 0.45220957 0.41074677
0.40580599 0.57992809 0.42500863
0.55537718 0.61789007 0.32078022
0.42272350 0.37303692 0.60336588
0.60434516 0.40395793 0.62165276
0.49482034 0.53616497 0.57993630
0.61434746 0.62180984 0.48442527
0.53409366 0.38982651 0.80268679
0.50637815 0.55754661 0.91402865
0.42720602 0.51021928 0.75785144
0.60682697 0.59461128 0.72288106
0.60922363 0.62697391 0.12572160
0.51714515 0.75547653 0.05265220
0.60158300 0.85898848 0.93661950
0.32898871 0.78657666 -0.01880393
0.55132626 0.83301100 0.43357947
0.38767373 0.89932330 0.37082404
0.63002426 0.94254978 0.11860912
0.32529549 0.74029033 0.45099813
0.72771839 0.74920323 0.46142904
0.27738415 0.91141863 0.53564417
0.66872837 0.92034414 0.54406727
0.32119382 0.62401855 0.62350119
0.52497378 0.75062780 0.79754757
0.37225948 0.80677413 0.66773179
0.43150492 0.91217618 0.81272448
0.70650079 0.02733538 0.93105025
0.78423134 0.16883725 0.99302765
0.75487904 0.29499856 0.12823676
0.94066212 0.22938734 0.02692560
0.85323990 0.16829578 0.19818461
0.96750033 0.06546825 0.30404338
0.86424747 0.19466421 0.40673014
0.99598445 0.25146983 0.26959135
0.79377810 0.05267619 0.51375256
0.89429876 0.18931306 0.61326796
0.72990649 0.22626273 0.55599575
0.96713198 0.56492592 0.59957849
0.60172218 0.91261396 0.74670876
0.89513311 0.02693348 0.94982778
0.63951647 0.28020998 0.94141221
0.83869698 0.33041776 0.91358860
0.70325236 0.42843172 0.01581179
0.00672453 0.43601381 0.15344405
0.88439151 0.55788135 0.09154202
0.90100497 0.48060517 0.88494664
0.68236209 0.41344706 0.28993411
0.85225156 0.43674141 0.27116459
0.73636097 0.56630257 0.34026046
0.95482844 0.59224104 0.28422355
0.71851220 0.37892485 0.46918522
0.88525913 0.43035960 0.65531414
0.76502048 0.59583477 0.61215850
0.85043138 0.49154905 0.45958163
0.71833091 0.40851383 0.80090401
0.02703910 0.36174418 0.96000591
0.76108672 0.55695441 0.92448652
0.05928429 0.61925244 0.78383280
0.74465739 0.72896917 0.05385344
0.93936209 0.74978319 0.11702390
0.77125074 0.03501309 0.13204057
0.91548044 0.82874815 0.94711074
0.69029209 0.74586154 0.27381692
0.04803570 0.73406125 0.29192056
0.74390826 0.91807578 0.35277079
0.80806676 0.86581323 0.15464845
0.86519123 0.78848798 0.32073612
0.90694657 0.67777310 0.46261830
0.62063765 0.74779619 0.61942822
0.84898518 0.87126767 0.51124390
0.73588746 0.80472308 0.78183786
0.86088623 0.70565711 0.82956766
0.77039346 0.87610255 0.96187494
0.88865004 0.89510178 0.75982727
KC3P opt. all (VASP)
1
14.316843 0.077693 0.504247
0.078852 14.406065 0.007414
0.423622 0.006753 12.361745
C Si O
13 65 138
Direct configuration= 56
-0.02077954 0.00960655 -0.01567333
0.05603676 0.02529739 0.89788011
0.19706503 0.68138593 0.10241032
0.27125625 0.64042267 0.03953433
0.17952472 0.53851516 0.38438491
0.12981881 0.89258701 0.35274376
0.16210317 0.77146653 0.11838570
0.06360510 0.70610360 0.76867392
0.48219150 0.12988512 0.92771020
0.36598519 0.37453523 0.19907460
0.31659762 0.69642344 0.94674776
0.35196055 0.68548057 0.84068311
0.59925974 0.43456922 0.31241748
0.15313960 0.19337550 0.09313167
0.07576672 0.04818750 0.26783303
0.20759029 0.17013786 0.37501386
0.97816537 0.17023956 0.69172642
0.19098598 0.18603866 0.64788359
0.98090932 0.94707769 0.71962831
0.14465782 0.11818214 0.87842961
0.08043566 0.43625844 0.03277733
0.21879240 0.55807407 0.14473490
0.06472157 0.34348582 0.24814520
-0.00170520 0.46138884 0.64789655
0.27012624 0.41600423 0.82219473
0.94664354 0.29498546 0.91682360
0.11403652 0.51977355 0.83873479
0.86587365 0.56962696 0.96201181
0.26158815 0.85919847 0.06800227
0.03723766 0.75644027 0.16706326
0.01154356 0.65246349 0.38540344
0.07915596 0.79144850 0.57733257
0.14834059 0.86586871 0.85058470
0.29726338 0.06841842 0.00421308
0.52530600 0.19574571 0.14849616
0.49720384 0.89126527 0.33930328
0.54476105 0.09170365 0.36441512
0.36121060 0.11114626 0.52543368
0.55047462 0.18153687 0.71109956
0.26787322 0.84687946 0.64531206
0.47119027 0.41995601 0.13591383
0.50745769 0.61186754 0.19366603
0.35932191 0.27118058 0.27836271
0.51478928 0.55759787 0.45157286
0.14732645 0.35643700 0.48683093
0.49641744 0.44301291 0.65790557
0.36089621 0.29970889 0.54517065
0.46316735 0.45055594 0.89171647
0.63203254 0.70902813 0.04068170
0.44386131 0.78382818 0.15695874
0.29976283 0.84693058 0.42663126
0.31858126 0.63226937 0.49277996
0.63535151 0.81800478 0.51539299
0.32380648 0.58321831 0.74683754
0.41100618 0.79937782 0.79102693
0.66946643 0.93183404 -0.00760824
0.83611657 0.22306948 0.08847532
0.66497453 0.03645694 0.19058808
0.92061776 0.17195424 0.29540368
0.76916283 0.94875935 0.47933839
0.82041812 0.16457726 0.52441193
0.52145410 0.98816753 0.78924713
0.79068434 0.06012193 0.00276387
0.66899094 0.32589223 0.05461571
0.91874877 0.51233636 0.20521150
0.77246683 0.45348561 0.37658936
0.65340032 0.31083273 0.55953762
0.85868840 0.52531015 0.58185008
0.63833576 0.32919973 0.82536146
0.78246622 0.43816395 0.90446667
0.56081273 0.63363542 0.83738746
0.84387754 0.80116474 0.05149578
0.66804849 0.65297129 0.35021023
0.77231669 0.82937752 0.27131194
0.65914669 0.63741035 0.61126497
0.84638980 0.76925291 0.44905894
0.62597711 0.82091654 0.81365456
0.83592160 0.82126189 0.84679968
0.10702350 0.10552775 0.16053901
0.12655851 0.29788176 0.13593407
0.26275245 0.16171690 0.07129978
0.13946281 0.08355972 0.36406136
0.30357407 0.12310044 0.41765638
0.14130452 0.25330846 0.43371991
0.25347884 0.22465011 0.27121603
0.08073875 0.18183690 0.62065989
0.25874858 0.09615770 0.61039506
0.97466984 0.23513271 0.80073458
0.37166900 0.29673390 0.41248290
0.96752229 0.05778718 0.71483689
0.23892373 0.05836527 0.89608728
0.11246074 0.18993615 0.97368861
0.18160995 0.19088589 0.77913602
0.06640286 0.53470469 0.96337633
0.17675600 0.46314810 0.09776359
0.05720158 0.39121382 0.55850743
0.19964079 0.43905085 0.41680775
0.08730443 0.55644991 0.38637280
0.22838276 0.55007152 0.27922808
0.06674710 0.45579389 0.74613767
0.23659058 0.29234438 0.58355548
0.17231477 0.41476922 0.88989148
0.21994131 0.59004745 0.46021818
0.35620579 0.40162222 0.89645849
0.22026292 0.57117128 0.82038744
0.91350648 0.66958025 0.92127081
0.27700690 0.44622638 0.70025328
0.17638339 0.87865373 0.96982143
0.34517310 0.83862335 0.16015162
-0.00802698 0.97949583 0.07481380
0.28494028 0.97312001 0.07489558
0.21531341 0.85878121 0.34127767
0.10150839 0.93413432 0.26191632
0.51809578 0.83098449 0.23298413
0.06716206 0.71616773 0.48455528
0.18724988 0.77421238 0.61361208
0.04779521 0.89901702 0.62421681
0.07708440 0.88638287 0.43525210
0.01932198 0.74146838 0.69170452
0.11182376 0.75804303 0.83249720
0.05974229 0.94478876 0.82444416
0.22811957 0.89521283 0.75818084
0.50361358 0.18234608 0.00786773
0.60519344 0.11553067 0.13368174
0.54305903 0.44701879 0.23585426
0.57336506 0.30220105 0.13753022
0.51726489 -0.00382574 0.29944001
0.66040661 0.06677252 0.32410902
0.41274143 0.19953861 0.18823758
0.53215862 0.19132627 0.30792166
0.46802035 0.07332129 0.47875070
0.53298583 0.06847667 0.69252208
0.38897361 0.20106446 0.59829263
0.55909511 0.23516856 0.58834779
0.47991741 0.19385422 0.82687812
0.54247872 0.04995144 0.89786408
0.39833603 0.08547348 0.94465808
0.64647277 0.23761376 0.74613094
0.49072866 0.40284026 0.00673984
0.44871061 0.53330880 0.13587329
0.42130106 0.68477911 0.21647543
0.63541883 0.68530846 0.90880346
0.56060775 0.45315540 0.41054096
0.40575695 0.58016466 0.42557045
0.55535908 0.61757408 0.32071520
0.42236563 0.37348566 0.60231264
0.60400153 0.40307395 0.62110238
0.49495598 0.53572783 0.57999294
0.61415102 0.62184294 0.48440659
0.53369095 0.38959061 0.80232231
0.50632252 0.55806602 0.91384493
0.42766086 0.50961227 0.75764979
0.60670584 0.59530046 0.72244979
0.60926505 0.62475735 0.12618384
0.51856814 0.75529548 0.05345898
0.59988301 0.86110645 0.93736914
0.32816248 0.78739688 -0.02151220
0.55210847 0.83391802 0.43499016
0.38796640 0.89810750 0.37083624
0.63041378 0.94269830 0.12006606
0.32442702 0.74065489 0.45236410
0.72821053 0.74858992 0.46227708
0.27711879 0.91103543 0.53569160
0.67064974 0.91982646 0.54619861
0.32100899 0.62378203 0.62418962
0.52463531 0.75080696 0.79788489
0.37208980 0.80727155 0.66760312
0.43143743 0.91278486 0.81241289
0.70581277 0.02684459 0.93157102
0.78373901 0.16884742 0.99396091
0.75394252 0.29491387 0.12843458
0.94033170 0.22956244 0.02730783
0.85332654 0.16933582 0.19917547
0.96712043 0.06610405 0.30477160
0.86411109 0.19603692 0.40770386
0.99690876 0.25176254 0.27095277
0.79586625 0.05214788 0.51370591
0.89491032 0.18905067 0.61339533
0.72930493 0.22439712 0.55835029
0.96735765 0.56440829 0.59801273
0.60106192 0.91366020 0.74555085
0.89492895 0.02750348 0.94867404
0.63900408 0.27973037 0.94195862
0.83850198 0.33038488 0.91317543
0.70241823 0.42726779 0.01604141
0.00655378 0.43618867 0.15330920
0.88343974 0.55804900 0.09287637
0.90023012 0.48049393 0.88651992
0.68163849 0.41341534 0.28914228
0.85194557 0.43680048 0.27090918
0.73639740 0.56651202 0.34088468
0.95454840 0.59158491 0.28434003
0.71902143 0.37627549 0.46780905
0.88517234 0.43119595 0.65597528
0.76515304 0.59628207 0.61177807
0.84960258 0.49058866 0.46039320
0.71709173 0.40856146 0.80220059
0.02683901 0.36188412 0.96023592
0.76008934 0.55738560 0.92554912
0.05969799 0.61937532 0.78371509
0.74552854 0.72847203 0.05486573
0.94001730 0.75087094 0.11648947
0.77225323 0.03436786 0.13200715
0.91474082 0.82877295 0.94551443
0.68999935 0.74577758 0.27405125
0.04877146 0.73317622 0.29215146
0.74431296 0.91702993 0.35333415
0.80856406 0.86604676 0.15494292
0.86518636 0.78769145 0.32084706
0.90678134 0.67680379 0.46232177
0.62047658 0.74789175 0.61956628
0.85023365 0.87026342 0.51161269
0.73542257 0.80502735 0.78115062
0.85984897 0.70544629 0.82915092
0.76994993 0.87489317 0.96144041
0.88813457 0.89431757 0.75884199
KC3P opt. all (VASP)
1
14.316292 0.077873 0.504342
0.079073 14.412444 0.005215
0.423602 0.004874 12.364481
C Si O
13 65 138
Direct configuration= 57
-0.02076770 0.00991354 -0.01591528
0.05594426 0.02543700 0.89772552
0.19766944 0.68119071 0.10241623
0.27170284 0.64048741 0.03898179
0.17978121 0.53855056 0.38410171
0.13052827 0.89270796 0.35179118
0.16269483 0.77131764 0.11850937
0.06381057 0.70624372 0.76832478
0.48194240 0.12989223 0.92699427
0.36547799 0.37472024 0.19783254
0.31666244 0.69649514 0.94636488
0.35240758 0.68541398 0.84054950
0.59970691 0.43483354 0.31260332
0.15337094 0.19316634 0.09312596
0.07577632 0.04828144 0.26797351
0.20767871 0.17002607 0.37513087
0.97823003 0.17009378 0.69186627
0.19099735 0.18619915 0.64787502
0.98060943 0.94678830 0.71966110
0.14447034 0.11813392 0.87848011
0.08056907 0.43633166 0.03245041
0.21859021 0.55824024 0.14478587
0.06504558 0.34349019 0.24784388
-0.00174461 0.46132145 0.64798097
0.26993075 0.41654837 0.82270612
0.94648063 0.29488179 0.91672164
0.11395951 0.52004876 0.83852215
0.86519286 0.56958890 0.96250269
0.26192814 0.85903217 0.06771092
0.03730465 0.75669928 0.16716658
0.01162090 0.65214687 0.38545141
0.07907350 0.79147271 0.57733976
0.14832186 0.86590092 0.85067896
0.29730167 0.06820548 0.00378333
0.52482765 0.19536425 0.14779679
0.49750184 0.89096726 0.33972089
0.54449228 0.09131747 0.36477625
0.36156424 0.11113946 0.52510312
0.55050120 0.18170272 0.71099308
0.26780123 0.84678591 0.64536426
0.47110494 0.42011382 0.13535750
0.50763395 0.61156772 0.19375942
0.35887382 0.27200505 0.27812502
0.51483636 0.55765566 0.45181504
0.14750644 0.35630050 0.48682937
0.49646698 0.44280113 0.65766984
0.36068050 0.30000334 0.54502532
0.46334104 0.45100869 0.89147456
0.63245894 0.70829784 0.04116182
0.44447636 0.78376427 0.15707996
0.29979895 0.84693092 0.42662559
0.31861029 0.63228743 0.49305125
0.63568636 0.81810816 0.51579880
0.32403482 0.58308510 0.74674065
0.41112414 0.79937596 0.79093875
0.66947278 0.93193404 -0.00716430
0.83595730 0.22340563 0.08889828
0.66528598 0.03662019 0.19065080
0.92050975 0.17244220 0.29584926
0.76978571 0.94854033 0.47953648
0.82045459 0.16445121 0.52468110
0.52131697 0.98854325 0.78906884
0.79067946 0.06044915 0.00266358
0.66861668 0.32575277 0.05470654
0.91851802 0.51229795 0.20501201
0.77231119 0.45328950 0.37644554
0.65342625 0.31051771 0.55943342
0.85861730 0.52525558 0.58201720
0.63803669 0.32911584 0.82573768
0.78198472 0.43809588 0.90513188
0.56109611 0.63407165 0.83739437
0.84382805 0.80131863 0.05129629
0.66815435 0.65286011 0.35035673
0.77249830 0.82909670 0.27149536
0.65920501 0.63755600 0.61117305
0.84643978 0.76891961 0.44925353
0.62580612 0.82169011 0.81380925
0.83553956 0.82132381 0.84664769
0.10703189 0.10578035 0.16050799
0.12668119 0.29784215 0.13567743
0.26283162 0.16144119 0.07106483
0.13947180 0.08391634 0.36431240
0.30398002 0.12296500 0.41713054
0.14146814 0.25309960 0.43395005
0.25328901 0.22485428 0.27110331
0.08074096 0.18194994 0.62090645
0.25874625 0.09652845 0.61018809
0.97478475 0.23490943 0.80067551
0.37115325 0.29733292 0.41208292
0.96764481 0.05750684 0.71480142
0.23872098 0.05837670 0.89602595
0.11220341 0.18969941 0.97391191
0.18175145 0.19100240 0.77926970
0.06616805 0.53482398 0.96330132
0.17671667 0.46328317 0.09767425
0.05728219 0.39110993 0.55826698
0.19996167 0.43911300 0.41679974
0.08773310 0.55636412 0.38578169
0.22844779 0.54980732 0.27894329
0.06670383 0.45607611 0.74610505
0.23652620 0.29223556 0.58355229
0.17213655 0.41487676 0.89012915
0.21999527 0.59004241 0.46008589
0.35602815 0.40224559 0.89685411
0.22065482 0.57094105 0.82061862
0.91311775 0.66950560 0.92120004
0.27686467 0.44606755 0.70046294
0.17630047 0.87885696 0.96992300
0.34562546 0.83859342 0.15927489
-0.00792490 0.98014418 0.07475383
0.28539566 0.97293208 0.07438071
0.21538947 0.85908458 0.34104511
0.10150226 0.93447146 0.26180010
0.51854488 0.83078357 0.23341746
0.06708517 0.71628934 0.48456533
0.18715172 0.77425356 0.61400686
0.04777718 0.89922544 0.62422596
0.07669715 0.88624365 0.43564344
0.01921067 0.74135128 0.69145689
0.11179624 0.75819546 0.83242506
0.05973849 0.94469077 0.82432691
0.22845075 0.89514023 0.75843616
0.50339986 0.18211756 0.00772562
0.60484087 0.11533176 0.13387493
0.54272396 0.44736280 0.23524454
0.57292558 0.30216178 0.13756259
0.51744851 -0.00427186 0.29997896
0.66022796 0.06691775 0.32426148
0.41237664 0.20050950 0.18776768
0.53122914 0.19066429 0.30769272
0.46832444 0.07248736 0.47940259
0.53324827 0.06860409 0.69222579
0.38920524 0.20126585 0.59763238
0.55904588 0.23508179 0.58811106
0.47969182 0.19354598 0.82679897
0.54287070 0.05021676 0.89767617
0.39821923 0.08539518 0.94383978
0.64617748 0.23747447 0.74651125
0.49151833 0.40343565 0.00625372
0.44826419 0.53340713 0.13601851
0.42171830 0.68484618 0.21670379
0.63536115 0.68529401 0.90929101
0.56058728 0.45357532 0.41044971
0.40573515 0.58026977 0.42582007
0.55535105 0.61743377 0.32068627
0.42220654 0.37368476 0.60184485
0.60384880 0.40268140 0.62085774
0.49501628 0.53553374 0.58001802
0.61406370 0.62185764 0.48439830
0.53351195 0.38948583 0.80216036
0.50629779 0.55829662 0.91376341
0.42786304 0.50934273 0.75756010
0.60665198 0.59560640 0.72225833
0.60928351 0.62377326 0.12638878
0.51920064 0.75521517 0.05381733
0.59912736 0.86204695 0.93770255
0.32779519 0.78776071 -0.02271512
0.55245615 0.83432092 0.43561698
0.38809651 0.89756768 0.37084145
0.63058692 0.94276443 0.12071329
0.32404100 0.74081694 0.45297096
0.72842929 0.74831771 0.46265369
0.27700085 0.91086529 0.53571260
0.67150378 0.91959686 0.54714528
0.32092685 0.62367711 0.62449540
0.52448486 0.75088656 0.79803477
0.37201438 0.80749240 0.66754605
0.43140742 0.91305507 0.81227458
0.70550697 0.02662676 0.93180228
0.78352018 0.16885207 0.99437549
0.75352626 0.29487631 0.12852246
0.94018484 0.22964024 0.02747766
0.85336504 0.16979772 0.19961582
0.96695157 0.06638645 0.30509521
0.86405045 0.19664653 0.40813665
0.99731961 0.25189267 0.27155758
0.79679440 0.05191327 0.51368507
0.89518215 0.18893418 0.61345186
0.72903760 0.22356911 0.55939590
0.96745795 0.56417825 0.59731709
0.60076842 0.91412459 0.74503667
0.89483818 0.02775641 0.94816162
0.63877635 0.27951750 0.94220126
0.83841531 0.33037023 0.91299188
0.70204750 0.42675105 0.01614321
0.00647788 0.43626629 0.15324933
0.88301670 0.55812363 0.09346917
0.89988573 0.48044476 0.88721878
0.68131685 0.41340115 0.28879053
0.85180955 0.43682667 0.27079573
0.73641360 0.56660509 0.34116201
0.95442394 0.59129361 0.28439166
0.71924781 0.37509898 0.46719724
0.88513375 0.43156737 0.65626912
0.76521195 0.59648062 0.61160916
0.84923421 0.49016236 0.46075355
0.71654095 0.40858279 0.80277658
0.02675007 0.36194629 0.96033812
0.75964602 0.55757720 0.92602123
0.05988187 0.61942986 0.78366282
0.74591576 0.72825142 0.05531531
0.94030851 0.75135382 0.11625226
0.77269882 0.03408136 0.13199218
0.91441206 0.82878376 0.94480533
0.68986924 0.74574034 0.27415533
0.04909852 0.73278329 0.29225387
0.74449286 0.91656564 0.35358422
0.80878510 0.86615049 0.15507376
0.86518421 0.78733780 0.32089620
0.90670791 0.67637338 0.46218987
0.62040499 0.74793420 0.61962763
0.85078860 0.86981757 0.51177632
0.73521593 0.80516236 0.78084539
0.85938793 0.70535264 0.82896576
0.76975281 0.87435616 0.96124717
0.88790546 0.89396926 0.75840417
KC3P opt. all (VASP)
1
14.313957 0.077932 0.505267
0.079151 14.421793 0.002895
0.424428 0.002885 12.362067
C Si O
13 65 138
Direct configuration= 58
-0.02049907 0.01067156 -0.01612510
0.05581882 0.02577085 0.89703293
0.19885714 0.68104469 0.10251895
0.27274006 0.64071770 0.03760476
0.18051694 0.53860064 0.38343237
0.13045289 0.89295712 0.35139825
0.16416368 0.77084962 0.11866391
0.06412818 0.70520398 0.76791190
0.48139517 0.13012192 0.92536878
0.36406289 0.37484304 0.19471414
0.31711848 0.69691703 0.94579615
0.35331550 0.68509369 0.84003185
0.59779383 0.43572608 0.31147818
0.15390063 0.19288665 0.09299393
0.07573516 0.04890132 0.26831857
0.20822671 0.17013193 0.37510063
0.97850427 0.16953935 0.69212936
0.19106534 0.18635096 0.64809796
0.98033759 0.94659569 0.71968108
0.14426846 0.11808134 0.87859480
0.08071975 0.43659937 0.03144960
0.21829185 0.55839115 0.14472652
0.06570717 0.34345098 0.24713072
-0.00174957 0.46091906 0.64799182
0.26965302 0.41803994 0.82424323
0.94611090 0.29484711 0.91690733
0.11356365 0.52094196 0.83848217
0.86369524 0.56955853 0.96308476
0.26259647 0.85848609 0.06723897
0.03793812 0.75734898 0.16790879
0.01182798 0.65119911 0.38542640
0.07885249 0.79175199 0.57725936
0.14829045 0.86657965 0.85092201
0.29752574 0.06775199 0.00276303
0.52379759 0.19471661 0.14616438
0.49850065 0.89014646 0.34055623
0.54352258 0.09064995 0.36506671
0.36228414 0.11116700 0.52450389
0.55026045 0.18212883 0.71083219
0.26762636 0.84662881 0.64551730
0.47083358 0.42061655 0.13396509
0.50776631 0.61031509 0.19406382
0.35764199 0.27385942 0.27755036
0.51479050 0.55771003 0.45213591
0.14815026 0.35603066 0.48647495
0.49652933 0.44234843 0.65728784
0.36014275 0.30052840 0.54445173
0.46355709 0.45196785 0.89090054
0.63373247 0.70646287 0.04206927
0.44593521 0.78377867 0.15710856
0.29997033 0.84726503 0.42653495
0.31852275 0.63224808 0.49354308
0.63693658 0.81847478 0.51691575
0.32464576 0.58244145 0.74694131
0.41138590 0.79933510 0.79075993
0.66918667 0.93164672 -0.00572583
0.83556955 0.22431733 0.08931123
0.66595636 0.03707675 0.19111531
0.92051793 0.17332741 0.29696446
0.77133030 0.94814184 0.47961763
0.82076519 0.16408246 0.52532937
0.52072322 0.98947622 0.78868378
0.79045512 0.06080010 0.00259879
0.66769245 0.32544436 0.05508904
0.91826549 0.51201238 0.20448415
0.77225537 0.45279293 0.37620575
0.65376724 0.30968968 0.55878184
0.85806606 0.52547604 0.58214784
0.63742065 0.32875446 0.82630988
0.78126981 0.43848205 0.90659581
0.56150847 0.63516210 0.83790307
0.84343479 0.80125200 0.05058119
0.66812978 0.65296030 0.35061167
0.77276682 0.82848005 0.27178848
0.65930415 0.63782995 0.61120522
0.84657071 0.76813747 0.44948065
0.62541849 0.82379061 0.81438913
0.83457352 0.82159215 0.84682100
0.10689364 0.10613921 0.16088694
0.12698245 0.29762404 0.13512783
0.26305858 0.16073409 0.07038642
0.13929477 0.08435608 0.36465931
0.30505316 0.12270076 0.41616376
0.14191022 0.25266702 0.43458563
0.25267072 0.22545142 0.27129366
0.08072530 0.18212018 0.62155754
0.25898939 0.09731942 0.60938314
0.97505695 0.23444451 0.80091282
0.36969830 0.29894810 0.41132587
0.96798262 0.05674848 0.71448038
0.23803920 0.05832308 0.89570915
0.11167697 0.18914711 0.97428572
0.18204315 0.19111270 0.77946312
0.06565448 0.53523695 0.96313291
0.17638414 0.46386043 0.09756740
0.05718344 0.39086873 0.55804606
0.20075913 0.43895317 0.41677090
0.08855790 0.55605890 0.38431333
0.22863241 0.54919051 0.27834365
0.06636794 0.45691560 0.74584461
0.23638662 0.29221155 0.58351794
0.17181003 0.41501061 0.89060215
0.22032725 0.59026707 0.45989967
0.35563686 0.40385510 0.89792778
0.22175015 0.57018523 0.82100480
0.91205792 0.66943537 0.92078043
0.27651090 0.44563341 0.70082484
0.17592406 0.87939235 0.97015824
0.34682980 0.83831967 0.15706428
-0.00780988 0.98183463 0.07411971
0.28629599 0.97258112 0.07290808
0.21600561 0.85966277 0.34036218
0.10175946 0.93508293 0.26168601
0.51958770 0.83023409 0.23454838
0.06672827 0.71640885 0.48465241
0.18673328 0.77425960 0.61481430
0.04735053 0.89943184 0.62423111
0.07703282 0.88613219 0.43494785
0.01916090 0.74112016 0.69076848
0.11161925 0.75846184 0.83237148
0.05971882 0.94420400 0.82449356
0.22917999 0.89495953 0.75902882
0.50270382 0.18140081 0.00756675
0.60423602 0.11503253 0.13426763
0.54317750 0.44807445 0.23563930
0.57175720 0.30186486 0.13749721
0.51769792 -0.00523695 0.30129814
0.65995584 0.06738688 0.32455744
0.41135815 0.20289846 0.18654180
0.52895709 0.18885589 0.30775832
0.46879000 0.07080740 0.48055802
0.53377339 0.06897670 0.69123561
0.38954794 0.20174586 0.59569735
0.55914486 0.23496067 0.58739804
0.47916465 0.19262111 0.82661245
0.54360724 0.05112644 0.89708971
0.39775805 0.08533990 0.94181476
0.64545510 0.23746698 0.74771644
0.49338410 0.40477412 0.00509216
0.44698876 0.53395761 0.13632505
0.42259029 0.68517192 0.21733006
0.63529173 0.68536754 0.91037138
0.56081788 0.45457001 0.40994228
0.40596056 0.58056728 0.42633880
0.55570964 0.61691426 0.32093333
0.42187501 0.37438767 0.60088048
0.60371022 0.40168746 0.62018339
0.49534100 0.53494393 0.58004785
0.61399293 0.62207160 0.48456566
0.53298815 0.38922257 0.80171317
0.50634143 0.55903428 0.91321590
0.42829943 0.50875776 0.75722179
0.60658141 0.59631810 0.72189718
0.60932218 0.62138643 0.12701067
0.52107528 0.75475123 0.05471129
0.59751990 0.86459688 0.93783255
0.32698219 0.78881596 -0.02566000
0.55309311 0.83517730 0.43722708
0.38774756 0.89617277 0.37123027
0.63123194 0.94274660 0.12202453
0.32308598 0.74085666 0.45445792
0.72894693 0.74753658 0.46370738
0.27671164 0.91048176 0.53598309
0.67390458 0.91915357 0.54919757
0.32074395 0.62344720 0.62464398
0.52414571 0.75091262 0.79839807
0.37190752 0.80791485 0.66723354
0.43129779 0.91340396 0.81206391
0.70513089 0.02599820 0.93253444
0.78311535 0.16929638 0.99530904
0.75272309 0.29471746 0.12887867
0.93949483 0.22981209 0.02822959
0.85330563 0.17076887 0.20078748
0.96652929 0.06735298 0.30588655
0.86375584 0.19811286 0.40931771
0.99829659 0.25237837 0.27303114
0.79906734 0.05132677 0.51364434
0.89577012 0.18866658 0.61361123
0.72831990 0.22176386 0.56161811
0.96788152 0.56336950 0.59578494
0.60020216 0.91512270 0.74367771
0.89465753 0.02832959 0.94696421
0.63854611 0.27911913 0.94263757
0.83831879 0.33029078 0.91254724
0.70120002 0.42571784 0.01658706
0.00641243 0.43639462 0.15310153
0.88205399 0.55825414 0.09486427
0.89885312 0.48007169 0.88911692
0.68202020 0.41300659 0.28769768
0.85117579 0.43671993 0.27064862
0.73689025 0.56633021 0.34181259
0.95425815 0.59073130 0.28457434
0.71969590 0.37232756 0.46582678
0.88506487 0.43219942 0.65730554
0.76552155 0.59682416 0.61119636
0.84821855 0.48907729 0.46182252
0.71515746 0.40851971 0.80399759
0.02628957 0.36191030 0.96026431
0.75819923 0.55800796 0.92731390
0.06032202 0.62085257 0.78325326
0.74666130 0.72780245 0.05654553
0.94095220 0.75250030 0.11573852
0.77360534 0.03368459 0.13184574
0.91429559 0.82902376 0.94320040
0.68971838 0.74553501 0.27448785
0.04974463 0.73183379 0.29205102
0.74502942 0.91572254 0.35422917
0.80914490 0.86634498 0.15573036
0.86546130 0.78642761 0.32091289
0.90668977 0.67549599 0.46206749
0.62024135 0.74800485 0.61996226
0.85214641 0.86875085 0.51222875
0.73483382 0.80534559 0.77984081
0.85840420 0.70453311 0.82900144
0.76883913 0.87325644 0.96117924
0.88716974 0.89323515 0.75695354
KC3P opt. all (VASP)
1
14.312975 0.077957 0.505656
0.079184 14.425722 0.001920
0.424775 0.002050 12.361053
C Si O
13 65 138
Direct configuration= 59
-0.02038617 0.01098985 -0.01621323
0.05576613 0.02591101 0.89674188
0.19935629 0.68098338 0.10256207
0.27317601 0.64081432 0.03702601
0.18082617 0.53862162 0.38315104
0.13042122 0.89306173 0.35123313
0.16478098 0.77065310 0.11872877
0.06426167 0.70476734 0.76773829
0.48116524 0.13021828 0.92468565
0.36346825 0.37489443 0.19340359
0.31731015 0.69709416 0.94555714
0.35369709 0.68495916 0.83981424
0.59698985 0.43610082 0.31100544
0.15412324 0.19276919 0.09293840
0.07571785 0.04916165 0.26846364
0.20845702 0.17017637 0.37508791
0.97861952 0.16930654 0.69223988
0.19109391 0.18641472 0.64819167
0.98022334 0.94651480 0.71968947
0.14418362 0.11805927 0.87864300
0.08078310 0.43671172 0.03102900
0.21816646 0.55845451 0.14470159
0.06598524 0.34343448 0.24683096
-0.00175165 0.46075009 0.64799635
0.26953626 0.41866637 0.82488938
0.94595551 0.29483255 0.91698538
0.11339729 0.52131704 0.83846545
0.86306582 0.56954582 0.96332944
0.26287737 0.85825674 0.06704055
0.03820432 0.75762184 0.16822075
0.01191501 0.65080112 0.38541580
0.07875961 0.79186927 0.57722559
0.14827724 0.86686468 0.85102422
0.29761994 0.06756150 0.00233418
0.52336474 0.19444456 0.14547829
0.49892039 0.88980184 0.34090721
0.54311505 0.09036966 0.36518877
0.36258671 0.11117853 0.52425203
0.55015928 0.18230775 0.71076461
0.26755286 0.84656285 0.64558162
0.47071957 0.42082758 0.13337993
0.50782193 0.60978910 0.19419165
0.35712430 0.27463808 0.27730902
0.51477122 0.55773288 0.45227076
0.14842084 0.35591733 0.48632595
0.49655554 0.44215831 0.65712725
0.35991677 0.30074885 0.54421073
0.46364791 0.45237059 0.89065935
0.63426768 0.70569236 0.04245047
0.44654832 0.78378472 0.15712053
0.30004236 0.84740532 0.42649688
0.31848594 0.63223159 0.49374979
0.63746198 0.81862880 0.51738517
0.32490251 0.58217117 0.74702557
0.41149591 0.79931793 0.79068477
0.66906638 0.93152614 -0.00512128
0.83540657 0.22470020 0.08948487
0.66623808 0.03726849 0.19131055
0.92052134 0.17369920 0.29743323
0.77197945 0.94797451 0.47965164
0.82089570 0.16392765 0.52560178
0.52047369 0.98986798 0.78852204
0.79036084 0.06094747 0.00257160
0.66730402 0.32531488 0.05524980
0.91815938 0.51189243 0.20426228
0.77223192 0.45258440 0.37610493
0.65391057 0.30934193 0.55850791
0.85783439 0.52556862 0.58220278
0.63716174 0.32860274 0.82655036
0.78096932 0.43864429 0.90721113
0.56168175 0.63562003 0.83811693
0.84326954 0.80122398 0.05028066
0.66811945 0.65300238 0.35071882
0.77287966 0.82822111 0.27191162
0.65934581 0.63794499 0.61121877
0.84662573 0.76780904 0.44957604
0.62525556 0.82467270 0.81463302
0.83416752 0.82170485 0.84689389
0.10683553 0.10628993 0.16104624
0.12710908 0.29753242 0.13489681
0.26315399 0.16043712 0.07010124
0.13922037 0.08454076 0.36480515
0.30550419 0.12258975 0.41575738
0.14209600 0.25248540 0.43485270
0.25241087 0.22570218 0.27137373
0.08071870 0.18219170 0.62183120
0.25909159 0.09765152 0.60904489
0.97517134 0.23424928 0.80101251
0.36908684 0.29962631 0.41100788
0.96812460 0.05643001 0.71434538
0.23775267 0.05830054 0.89557603
0.11145572 0.18891522 0.97444279
0.18216574 0.19115903 0.77954441
0.06543864 0.53541035 0.96306218
0.17624440 0.46410283 0.09752256
0.05714194 0.39076743 0.55795320
0.20109427 0.43888605 0.41675875
0.08890458 0.55593064 0.38369615
0.22871002 0.54893147 0.27809157
0.06622679 0.45726811 0.74573523
0.23632796 0.29220147 0.58350351
0.17167279 0.41506685 0.89080097
0.22046677 0.59036140 0.45982141
0.35547238 0.40453104 0.89837916
0.22221048 0.56986786 0.82116701
0.91161252 0.66940586 0.92060410
0.27636222 0.44545112 0.70097691
0.17576586 0.87961718 0.97025716
0.34733600 0.83820458 0.15613514
-0.00776153 0.98254445 0.07385334
0.28667441 0.97243366 0.07228910
0.21626457 0.85990553 0.34007518
0.10186756 0.93533970 0.26163810
0.52002593 0.83000341 0.23502360
0.06657827 0.71645904 0.48468903
0.18655741 0.77426218 0.61515367
0.04717122 0.89951851 0.62423331
0.07717391 0.88608535 0.43465548
0.01914000 0.74102307 0.69047914
0.11154487 0.75857370 0.83234899
0.05971055 0.94399961 0.82456356
0.22948645 0.89488369 0.75927786
0.50241131 0.18109982 0.00749995
0.60398181 0.11490690 0.13443268
0.54336809 0.44837332 0.23580525
0.57126617 0.30174017 0.13746975
0.51780271 -0.00564214 0.30185248
0.65984147 0.06758389 0.32468187
0.41093014 0.20390157 0.18602680
0.52800222 0.18809650 0.30778583
0.46898563 0.07010200 0.48104347
0.53399410 0.06913311 0.69081947
0.38969201 0.20194732 0.59488412
0.55918648 0.23490977 0.58709835
0.47894311 0.19223273 0.82653401
0.54391680 0.05150840 0.89684328
0.39756429 0.08531657 0.94096369
0.64515148 0.23746390 0.74822298
0.49416824 0.40533611 0.00460402
0.44645272 0.53418879 0.13645397
0.42295674 0.68530874 0.21759327
0.63526252 0.68539848 0.91082544
0.56091480 0.45498767 0.40972909
0.40605527 0.58069225 0.42655683
0.55586034 0.61669612 0.32103711
0.42173570 0.37468278 0.60047523
0.60365200 0.40127004 0.61989989
0.49547747 0.53469625 0.58006033
0.61396318 0.62216146 0.48463602
0.53276802 0.38911200 0.80152522
0.50635979 0.55934402 0.91298585
0.42848284 0.50851210 0.75707954
0.60655175 0.59661695 0.72174545
0.60933842 0.62038417 0.12727184
0.52186311 0.75455646 0.05508691
0.59684433 0.86566767 0.93788745
0.32664059 0.78925891 -0.02689756
0.55336076 0.83553701 0.43790382
0.38760090 0.89558703 0.37139358
0.63150298 0.94273919 0.12257560
0.32268458 0.74087342 0.45508290
0.72916445 0.74720863 0.46415014
0.27659009 0.91032072 0.53609675
0.67491350 0.91896753 0.55005999
0.32066708 0.62335066 0.62470641
0.52400317 0.75092358 0.79855077
0.37186262 0.80809223 0.66710224
0.43125172 0.91355045 0.81197540
0.70497282 0.02573429 0.93284211
0.78294518 0.16948302 0.99570144
0.75238553 0.29465078 0.12902839
0.93920482 0.22988430 0.02854565
0.85328063 0.17117674 0.20127999
0.96635179 0.06775890 0.30621923
0.86363199 0.19872868 0.40981421
0.99870715 0.25258242 0.27365045
0.80002258 0.05108047 0.51362710
0.89601722 0.18855422 0.61367816
0.72801822 0.22100593 0.56255194
0.96805957 0.56302980 0.59514093
0.59996421 0.91554175 0.74310667
0.89458164 0.02857022 0.94646101
0.63844934 0.27895187 0.94282092
0.83827824 0.33025739 0.91236036
0.70084384 0.42528399 0.01677355
0.00638494 0.43644850 0.15303943
0.88164936 0.55830903 0.09545065
0.89841909 0.47991514 0.88991468
0.68231583 0.41284084 0.28723832
0.85090944 0.43667510 0.27058681
0.73709056 0.56621482 0.34208598
0.95418848 0.59049518 0.28465107
0.71988426 0.37116369 0.46525056
0.88503590 0.43246489 0.65774118
0.76565168 0.59696839 0.61102289
0.84779167 0.48862170 0.46227173
0.71457600 0.40849329 0.80451081
0.02609603 0.36189519 0.96023330
0.75759116 0.55818892 0.92785727
0.06050701 0.62144997 0.78308123
0.74697460 0.72761398 0.05706250
0.94122273 0.75298170 0.11552267
0.77398633 0.03351796 0.13178413
0.91424669 0.82912445 0.94252591
0.68965498 0.74544880 0.27462760
0.05001617 0.73143506 0.29196567
0.74525490 0.91536854 0.35450015
0.80929609 0.86642669 0.15600631
0.86557776 0.78604539 0.32091983
0.90668215 0.67512755 0.46201599
0.62017256 0.74803453 0.62010291
0.85271704 0.86830294 0.51241877
0.73467326 0.80542247 0.77941864
0.85799078 0.70418897 0.82901640
0.76845515 0.87279464 0.96115063
0.88686058 0.89292680 0.75634383
KC3P opt. all (VASP)
1
14.305727 0.080543 0.508737
0.081755 14.434658 0.000410
0.427480 0.000819 12.353894
C Si O
13 65 138
Direct configuration= 60
-0.02025662 0.01215637 -0.01725523
0.05572005 0.02615009 0.89570310
0.20046498 0.68083844 0.10261268
0.27403563 0.64102035 0.03598814
0.18169634 0.53863688 0.38257137
0.12945231 0.89318026 0.35230116
0.16606345 0.77040975 0.11890421
0.06439492 0.70626875 0.76695577
0.48086429 0.13052047 0.92325898
0.36216509 0.37487422 0.18987160
0.31814394 0.69761139 0.94495214
0.35444945 0.68437987 0.83911445
0.59706752 0.43622064 0.30952941
0.15450405 0.19268605 0.09270260
0.07532962 0.05013984 0.26899157
0.20924010 0.17035520 0.37501385
0.97898135 0.16847432 0.69254026
0.19119126 0.18637523 0.64861678
0.98017110 0.94631856 0.71980983
0.14408341 0.11820243 0.87846916
0.08083089 0.43693536 0.03006406
0.21822751 0.55873425 0.14411876
0.06663355 0.34348581 0.24622334
-0.00184450 0.46022524 0.64712303
0.26947895 0.42049130 0.82594611
0.94570983 0.29463055 0.91755742
0.11305329 0.52224333 0.83868800
0.86233298 0.57025795 0.96420505
0.26321575 0.85784894 0.06644174
0.03923750 0.75830605 0.16887232
0.01207581 0.64981153 0.38529271
0.07850650 0.79221236 0.57726117
0.14830269 0.86760805 0.85109813
0.29776880 0.06706682 0.00130373
0.52223015 0.19415682 0.14399864
0.49935316 0.88904264 0.34213783
0.54206271 0.08973451 0.36517191
0.36303052 0.11112299 0.52378221
0.54979772 0.18257796 0.71031324
0.26728157 0.84646877 0.64583343
0.47003790 0.42135412 0.13221740
0.50736146 0.60873553 0.19508225
0.35573725 0.27635569 0.27664877
0.51467055 0.55787038 0.45244377
0.14892867 0.35590794 0.48595119
0.49673211 0.44160846 0.65689940
0.35936385 0.30123402 0.54335739
0.46362703 0.45321476 0.88981297
0.63551250 0.70352299 0.04358023
0.44784503 0.78382799 0.15717794
0.29946908 0.84728685 0.42698106
0.31838417 0.63233990 0.49399711
0.63901162 0.81906686 0.51865111
0.32584126 0.58145781 0.74718394
0.41141118 0.79938961 0.79037674
0.66856245 0.93102917 -0.00337216
0.83501074 0.22525050 0.08991485
0.66689272 0.03791707 0.19209238
0.92077682 0.17459538 0.29870265
0.77379606 0.94753131 0.47963775
0.82124869 0.16365460 0.52637333
0.51973635 0.99067860 0.78808622
0.79018294 0.06103239 0.00256955
0.66628661 0.32458052 0.05615923
0.91826433 0.51120542 0.20465920
0.77195684 0.45182606 0.37580901
0.65455267 0.30841767 0.55735126
0.85739878 0.52597504 0.58212347
0.63646383 0.32824355 0.82695012
0.78014987 0.43866632 0.90816186
0.56164574 0.63655157 0.83843134
0.84315902 0.80110908 0.04978176
0.66817209 0.65274364 0.35105382
0.77314047 0.82765422 0.27198816
0.65945473 0.63830064 0.61132667
0.84707539 0.76695613 0.44958782
0.62489385 0.82705480 0.81493613
0.83348929 0.82181651 0.84672413
0.10661192 0.10648028 0.16179988
0.12746408 0.29719184 0.13430144
0.26345469 0.15970632 0.06936227
0.13901457 0.08467664 0.36498930
0.30660988 0.12244728 0.41490035
0.14258601 0.25209126 0.43556106
0.25166679 0.22648696 0.27174686
0.08079706 0.18223229 0.62247657
0.25962679 0.09832409 0.60792832
0.97536650 0.23390216 0.80182583
0.36738700 0.30146354 0.41046219
0.96844437 0.05605832 0.71377110
0.23711578 0.05802146 0.89512221
0.11099609 0.18842228 0.97472498
0.18241488 0.19109895 0.77970985
0.06489884 0.53606061 0.96270188
0.17552908 0.46475951 0.09734777
0.05706020 0.39040679 0.55789916
0.20195553 0.43841347 0.41676649
0.08948664 0.55557160 0.38226864
0.22910819 0.54827554 0.27777315
0.06588820 0.45843733 0.74581930
0.23626165 0.29249342 0.58348312
0.17095264 0.41516922 0.89151258
0.22073143 0.59056214 0.45943153
0.35543531 0.40637270 0.89987556
0.22290062 0.56880313 0.82168682
0.91038153 0.66903275 0.92028103
0.27603459 0.44487398 0.70166010
0.17517353 0.88023833 0.97075205
0.34913873 0.83756518 0.15391997
-0.00771569 0.98412423 0.07372552
0.28745128 0.97205029 0.07066201
0.21690052 0.86050467 0.33925473
0.10226448 0.93587144 0.26152727
0.52108569 0.82925801 0.23600089
0.06607578 0.71636739 0.48467687
0.18590881 0.77421176 0.61580789
0.04653662 0.89932599 0.62394104
0.07840051 0.88615141 0.43284139
0.01944932 0.74063845 0.69008426
0.11122346 0.75871752 0.83224318
0.05943461 0.94355600 0.82509854
0.23009371 0.89473038 0.75988041
0.50139597 0.18029218 0.00733429
0.60372435 0.11465047 0.13474048
0.54323846 0.44914269 0.23553964
0.56994269 0.30133760 0.13730374
0.51780999 -0.00664242 0.30309808
0.65976473 0.06809643 0.32487766
0.40986061 0.20651027 0.18467953
0.52547186 0.18631681 0.30826639
0.46910020 0.06874674 0.48185606
0.53433113 0.06973677 0.68966882
0.38996810 0.20254550 0.59264663
0.55938619 0.23476754 0.58651493
0.47830032 0.19132968 0.82638888
0.54416981 0.05273796 0.89598554
0.39717330 0.08539431 0.93863181
0.64430320 0.23752786 0.74950426
0.49610019 0.40664233 0.00356081
0.44494194 0.53445122 0.13665949
0.42397702 0.68566039 0.21815546
0.63556514 0.68571343 0.91193575
0.56132024 0.45578115 0.40905443
0.40644721 0.58108809 0.42696952
0.55647373 0.61605880 0.32147940
0.42131264 0.37542125 0.59954795
0.60379204 0.40025674 0.61912252
0.49600914 0.53410886 0.58006183
0.61399618 0.62256391 0.48504399
0.53212532 0.38877582 0.80106608
0.50653735 0.56034093 0.91211957
0.42879162 0.50800422 0.75670724
0.60640854 0.59733489 0.72205307
0.60977908 0.61817667 0.12751285
0.52437171 0.75382127 0.05597330
0.59530646 0.86830602 0.93714025
0.32593167 0.79055008 -0.02994684
0.55403011 0.83627042 0.43978987
0.38836034 0.89446409 0.37130350
0.63232761 0.94252075 0.12382399
0.32167466 0.74075720 0.45652241
0.72957766 0.74638972 0.46529076
0.27623493 0.91012838 0.53649067
0.67777188 0.91863612 0.55178374
0.32051818 0.62299562 0.62471123
0.52414855 0.75107820 0.79908604
0.37207602 0.80830142 0.66682486
0.43116028 0.91361439 0.81186323
0.70505688 0.02501537 0.93387678
0.78252092 0.17011746 0.99648971
0.75151225 0.29462291 0.12957641
0.93847035 0.23025648 0.02933263
0.85297917 0.17226445 0.20225169
0.96623720 0.06886271 0.30700389
0.86329148 0.20021176 0.41092942
0.99949215 0.25304047 0.27522657
0.80240072 0.05036765 0.51350184
0.89652461 0.18829607 0.61393066
0.72747103 0.21918093 0.56451102
0.96861325 0.56193796 0.59377153
0.59954019 0.91626635 0.74186143
0.89445895 0.02909023 0.94548752
0.63841744 0.27855105 0.94312618
0.83808249 0.33032282 0.91192568
0.70028604 0.42508918 0.01726721
0.00649831 0.43648307 0.15262286
0.88041237 0.55865534 0.09570046
0.89690717 0.47955719 0.89208211
0.68146164 0.41291990 0.28670512
0.85038655 0.43645177 0.27030406
0.73763690 0.56602433 0.34277824
0.95414514 0.58995846 0.28485526
0.72021370 0.36840542 0.46402858
0.88483397 0.43286672 0.65925595
0.76591737 0.59731233 0.61075506
0.84659316 0.48732404 0.46339496
0.71349208 0.40865504 0.80584251
0.02539862 0.36179193 0.95983059
0.75572265 0.55833697 0.92924974
0.06102450 0.62084146 0.78311492
0.74741232 0.72701038 0.05845396
0.94208242 0.75417349 0.11509654
0.77454434 0.03352919 0.13168377
0.91444758 0.82948815 0.94148590
0.68968802 0.74521376 0.27504043
0.05052712 0.73037255 0.29160564
0.74584256 0.91487073 0.35531549
0.80954664 0.86629256 0.15646073
0.86602501 0.78503958 0.32088422
0.90682119 0.67432504 0.46205252
0.62003685 0.74810659 0.62061906
0.85403580 0.86732205 0.51274512
0.73391159 0.80557975 0.77849655
0.85682332 0.70323701 0.82939567
0.76701512 0.87174396 0.96165648
0.88601586 0.89233601 0.75462534
KC3P opt. all (VASP)
1
14.303884 0.081201 0.509521
0.082410 14.436931 0.000026
0.428168 0.000506 12.352073
C Si O
13 65 138
Direct configuration= 61
-0.02022366 0.01245286 -0.01752039
0.05570837 0.02621084 0.89543874
0.20074712 0.68080155 0.10262548
0.27425444 0.64107266 0.03572396
0.18191781 0.53864071 0.38242379
0.12920568 0.89321046 0.35257304
0.16638981 0.77034784 0.11894877
0.06442880 0.70665037 0.76675666
0.48078776 0.13059726 0.92289592
0.36183365 0.37486907 0.18897280
0.31835612 0.69774281 0.94479812
0.35464098 0.68423256 0.83893629
0.59708736 0.43625106 0.30915376
0.15460097 0.19266489 0.09264256
0.07523074 0.05038852 0.26912599
0.20943937 0.17040062 0.37499495
0.97907345 0.16826277 0.69261666
0.19121602 0.18636519 0.64872496
0.98015780 0.94626868 0.71984046
0.14405791 0.11823882 0.87842493
0.08084309 0.43699218 0.02981849
0.21824307 0.55880534 0.14397044
0.06679856 0.34349882 0.24606865
-0.00186806 0.46009181 0.64690076
0.26946423 0.42095521 0.82621511
0.94564729 0.29457923 0.91770302
0.11296569 0.52247881 0.83874470
0.86214641 0.57043902 0.96442796
0.26330191 0.85774525 0.06628931
0.03950036 0.75847994 0.16903809
0.01211678 0.64955998 0.38526134
0.07844207 0.79229958 0.57727026
0.14830913 0.86779701 0.85111697
0.29780676 0.06694105 0.00104146
0.52194151 0.19408370 0.14362214
0.49946326 0.88884967 0.34245097
0.54179494 0.08957311 0.36516767
0.36314349 0.11110884 0.52366261
0.54970573 0.18264665 0.71019840
0.26721252 0.84644487 0.64589753
0.46986447 0.42148796 0.13192161
0.50724428 0.60846777 0.19530890
0.35538423 0.27679234 0.27648089
0.51464491 0.55790534 0.45248781
0.14905792 0.35590553 0.48585578
0.49677708 0.44146869 0.65684139
0.35922317 0.30135736 0.54314027
0.46362173 0.45342933 0.88959760
0.63582932 0.70297152 0.04386759
0.44817500 0.78383893 0.15719246
0.29932317 0.84725677 0.42710432
0.31835825 0.63236745 0.49406006
0.63940588 0.81917817 0.51897319
0.32608018 0.58127644 0.74722416
0.41138963 0.79940783 0.79029835
0.66843414 0.93090291 -0.00292699
0.83490996 0.22539040 0.09002432
0.66705924 0.03808192 0.19229133
0.92084172 0.17482320 0.29902572
0.77425838 0.94741857 0.47963408
0.82133849 0.16358519 0.52656966
0.51954870 0.99088468 0.78797539
0.79013766 0.06105398 0.00256904
0.66602768 0.32439392 0.05639072
0.91829104 0.51103079 0.20476018
0.77188689 0.45163330 0.37573370
0.65471617 0.30818267 0.55705683
0.85728791 0.52607836 0.58210333
0.63628622 0.32815229 0.82705190
0.77994128 0.43867198 0.90840388
0.56163652 0.63678836 0.83851138
0.84313093 0.80107986 0.04965479
0.66818548 0.65267788 0.35113906
0.77320686 0.82751011 0.27200760
0.65948243 0.63839103 0.61135413
0.84718986 0.76673931 0.44959076
0.62480168 0.82766033 0.81501338
0.83331670 0.82184492 0.84668097
0.10655497 0.10652869 0.16199170
0.12755447 0.29710524 0.13414988
0.26353129 0.15952052 0.06917416
0.13896219 0.08471119 0.36503618
0.30689131 0.12241100 0.41468216
0.14271069 0.25199107 0.43574129
0.25147738 0.22668649 0.27184190
0.08081697 0.18224262 0.62264081
0.25976301 0.09849500 0.60764414
0.97541614 0.23381393 0.80203280
0.36695437 0.30193061 0.41032349
0.96852579 0.05596381 0.71362492
0.23695374 0.05795053 0.89500675
0.11087914 0.18829701 0.97479680
0.18247827 0.19108368 0.77975194
0.06476146 0.53622592 0.96261025
0.17534703 0.46492647 0.09730336
0.05703942 0.39031512 0.55788540
0.20217472 0.43829331 0.41676838
0.08963485 0.55548028 0.38190529
0.22920956 0.54810879 0.27769207
0.06580198 0.45873456 0.74584075
0.23624476 0.29256763 0.58347794
0.17076933 0.41519529 0.89169374
0.22079879 0.59061314 0.45933230
0.35542571 0.40684087 0.90025645
0.22307626 0.56853246 0.82181903
0.91006831 0.66893796 0.92019888
0.27595121 0.44472731 0.70183398
0.17502274 0.88039626 0.97087806
0.34959764 0.83740252 0.15335608
-0.00770409 0.98452578 0.07369304
0.28764908 0.97195276 0.07024785
0.21706237 0.86065692 0.33904591
0.10236548 0.93600659 0.26149905
0.52135535 0.82906851 0.23624951
0.06594791 0.71634411 0.48467380
0.18574373 0.77419899 0.61597443
0.04637515 0.89927707 0.62386670
0.07871275 0.88616810 0.43237962
0.01952807 0.74054066 0.68998373
0.11114166 0.75875409 0.83221628
0.05936439 0.94344326 0.82523470
0.23024821 0.89469140 0.76003371
0.50113763 0.18008693 0.00729218
0.60365882 0.11458530 0.13481882
0.54320545 0.44933825 0.23547207
0.56960592 0.30123533 0.13726157
0.51781182 -0.00689665 0.30341505
0.65974517 0.06822672 0.32492750
0.40958839 0.20717339 0.18433682
0.52482799 0.18586455 0.30838881
0.46912937 0.06840225 0.48206281
0.53441693 0.06989017 0.68937598
0.39003845 0.20269749 0.59207720
0.55943705 0.23473137 0.58636643
0.47813679 0.19110017 0.82635196
0.54423418 0.05305047 0.89576727
0.39707392 0.08541403 0.93803838
0.64408727 0.23754418 0.74983040
0.49659183 0.40697425 0.00329523
0.44455746 0.53451800 0.13671191
0.42423661 0.68574974 0.21829847
0.63564207 0.68579349 0.91221831
0.56142342 0.45598281 0.40888273
0.40654692 0.58118870 0.42707453
0.55662983 0.61589678 0.32159190
0.42120500 0.37560896 0.59931201
0.60382776 0.39999915 0.61892464
0.49614446 0.53395952 0.58006215
0.61400454 0.62266621 0.48514782
0.53196180 0.38869038 0.80094926
0.50658254 0.56059430 0.91189912
0.42887024 0.50787509 0.75661245
0.60637205 0.59751739 0.72213140
0.60989131 0.61761553 0.12757409
0.52501009 0.75363429 0.05619868
0.59491502 0.86897671 0.93695028
0.32575136 0.79087825 -0.03072279
0.55420031 0.83645686 0.44026985
0.38855365 0.89417861 0.37128049
0.63253740 0.94246522 0.12414164
0.32141759 0.74072774 0.45688883
0.72968279 0.74618157 0.46558099
0.27614453 0.91007951 0.53659094
0.67849921 0.91855179 0.55222222
0.32048030 0.62290538 0.62471245
0.52418551 0.75111750 0.79922226
0.37213033 0.80835458 0.66675426
0.43113702 0.91363065 0.81183469
0.70507825 0.02483265 0.93414007
0.78241289 0.17027876 0.99669037
0.75128999 0.29461588 0.12971593
0.93828338 0.23035114 0.02953298
0.85290236 0.17254097 0.20249905
0.96620794 0.06914331 0.30720362
0.86320470 0.20058878 0.41121331
0.99969182 0.25315691 0.27562765
0.80300594 0.05018635 0.51346977
0.89665374 0.18823043 0.61399487
0.72733177 0.21871711 0.56500958
0.96875427 0.56166037 0.59342294
0.59943232 0.91645053 0.74154457
0.89442775 0.02922240 0.94523979
0.63840932 0.27844917 0.94320386
0.83803269 0.33033945 0.91181508
0.70014408 0.42503970 0.01739288
0.00652719 0.43649184 0.15251684
0.88009755 0.55874343 0.09576413
0.89652232 0.47946632 0.89263381
0.68124429 0.41294003 0.28656948
0.85025351 0.43639502 0.27023212
0.73777590 0.56597590 0.34295438
0.95413412 0.58982204 0.28490721
0.72029772 0.36770425 0.46371748
0.88478248 0.43296890 0.65964148
0.76598498 0.59739974 0.61068690
0.84628817 0.48699427 0.46368086
0.71321617 0.40869624 0.80618151
0.02522117 0.36176570 0.95972815
0.75524708 0.55837472 0.92960425
0.06115622 0.62068676 0.78312344
0.74752366 0.72685696 0.05880803
0.94230116 0.75447639 0.11498807
0.77468634 0.03353202 0.13165819
0.91449874 0.82958057 0.94122122
0.68969642 0.74515402 0.27514549
0.05065721 0.73010244 0.29151395
0.74599209 0.91474418 0.35552293
0.80961038 0.86625847 0.15657635
0.86613888 0.78478389 0.32087509
0.90685661 0.67412104 0.46206179
0.62000228 0.74812492 0.62075043
0.85437142 0.86707267 0.51282805
0.73371780 0.80561975 0.77826194
0.85652625 0.70299509 0.82949225
0.76664868 0.87147697 0.96178528
0.88580101 0.89218584 0.75418803
KC3P opt. all (VASP)
1
14.296407 0.085039 0.511044
0.086308 14.444168 -0.003033
0.429388 -0.002003 12.348870
C Si O
13 65 138
Direct configuration= 62
-0.02031206 0.01362442 -0.01837719
0.05573588 0.02645915 0.89429454
0.20165189 0.68064769 0.10259453
0.27492516 0.64128385 0.03520606
0.18267932 0.53861262 0.38191342
0.13078246 0.89365970 0.35025132
0.16729202 0.77050842 0.11919075
0.06456958 0.70736173 0.76695032
0.48072704 0.13072884 0.92168033
0.36079395 0.37464587 0.18542891
0.31941758 0.69811109 0.94400235
0.35517081 0.68354635 0.83824284
0.59861441 0.43597519 0.30895263
0.15471584 0.19241635 0.09245220
0.07471220 0.05102667 0.26977988
0.20995280 0.17013123 0.37526834
0.97935526 0.16775966 0.69328871
0.19142378 0.18629532 0.64900298
0.97988865 0.94594859 0.72018791
0.14393476 0.11854954 0.87794022
0.08068835 0.43713015 0.02861007
0.21870472 0.55919466 0.14290066
0.06742499 0.34366573 0.24565364
-0.00188546 0.45955984 0.64591982
0.26920740 0.42290980 0.82716964
0.94520661 0.29426456 0.91830985
0.11259803 0.52326844 0.83877207
0.86138798 0.57119352 0.96531026
0.26335351 0.85773399 0.06555864
0.04053284 0.75920610 0.16887475
0.01215776 0.64868005 0.38501574
0.07811870 0.79222299 0.57716819
0.14844851 0.86824982 0.85144314
0.29789420 0.06644640 -0.00004214
0.52093079 0.19399413 0.14250729
0.49959559 0.88805455 0.34383383
0.54099581 0.08858136 0.36522582
0.36334653 0.11095366 0.52329950
0.54948430 0.18277554 0.70942307
0.26710426 0.84626948 0.64622592
0.46899748 0.42199680 0.13098193
0.50678061 0.60792670 0.19648861
0.35403334 0.27832801 0.27588195
0.51492216 0.55800738 0.45254894
0.14913764 0.35603946 0.48583910
0.49726768 0.44070448 0.65661721
0.35873465 0.30203803 0.54234314
0.46362959 0.45422124 0.88874205
0.63686709 0.70058732 0.04493592
0.44972988 0.78364136 0.15724517
0.29854577 0.84683408 0.42751163
0.31843013 0.63249278 0.49407514
0.64082782 0.81955996 0.52022998
0.32710337 0.58074516 0.74702512
0.41110170 0.79949818 0.79001482
0.66774424 0.93047566 -0.00145917
0.83437972 0.22543103 0.09077222
0.66761313 0.03875326 0.19309750
0.92089639 0.17583403 0.30004600
0.77627891 0.94692368 0.47971167
0.82162940 0.16335761 0.52733380
0.51896682 0.99136790 0.78736189
0.79016605 0.06143491 0.00267241
0.66530875 0.32397584 0.05714971
0.91856877 0.51041305 0.20535933
0.77133720 0.45073888 0.37561649
0.65530121 0.30719512 0.55589272
0.85738250 0.52629534 0.58226470
0.63573653 0.32826534 0.82748937
0.77909510 0.43842622 0.90885853
0.56170075 0.63788442 0.83859743
0.84349563 0.80097461 0.04971950
0.66842660 0.65194581 0.35162636
0.77348321 0.82705765 0.27206108
0.65950626 0.63883971 0.61171184
0.84784325 0.76598125 0.44950568
0.62449231 0.82955530 0.81477612
0.83296147 0.82150273 0.84583650
0.10651071 0.10695782 0.16254022
0.12789583 0.29682318 0.13363647
0.26376525 0.15892768 0.06857065
0.13918274 0.08490816 0.36535039
0.30776053 0.12247964 0.41376446
0.14318314 0.25168067 0.43642389
0.25077880 0.22769443 0.27194211
0.08111170 0.18207958 0.62313364
0.26040409 0.09893055 0.60652176
0.97554465 0.23332002 0.80304109
0.36520096 0.30378534 0.40965537
0.96879024 0.05578133 0.71291130
0.23657004 0.05736614 0.89445861
0.11051680 0.18791714 0.97493524
0.18271565 0.19089619 0.77993656
0.06415740 0.53690935 0.96252124
0.17441135 0.46559244 0.09714011
0.05727051 0.38966898 0.55767815
0.20306083 0.43776013 0.41675841
0.09002360 0.55508744 0.38080850
0.22995163 0.54745872 0.27760476
0.06538705 0.45989145 0.74598292
0.23625094 0.29311621 0.58357095
0.16993628 0.41525138 0.89256733
0.22078686 0.59059330 0.45861076
0.35558552 0.40877935 0.90202820
0.22353552 0.56725081 0.82252330
0.90906997 0.66859774 0.92015207
0.27582263 0.44407381 0.70252560
0.17413532 0.88099966 0.97146284
0.35156546 0.83660425 0.15124910
-0.00784172 0.98615425 0.07319435
0.28825633 0.97138009 0.06880519
0.21722106 0.86130837 0.33845760
0.10263371 0.93658493 0.26150944
0.52233390 0.82830430 0.23711356
0.06548526 0.71639187 0.48478697
0.18501941 0.77422770 0.61643269
0.04575653 0.89867772 0.62308454
0.07794287 0.88596581 0.43401594
0.01971873 0.74031743 0.68948572
0.11086905 0.75920960 0.83213426
0.05869592 0.94315490 0.82574381
0.23061938 0.89462631 0.76051605
0.49991097 0.17948438 0.00727888
0.60356550 0.11460608 0.13498565
0.54176447 0.45011687 0.23348699
0.56819946 0.30077240 0.13718968
0.51767038 -0.00776915 0.30428998
0.65978989 0.06872473 0.32511171
0.40864692 0.20979278 0.18301919
0.52210775 0.18476601 0.30887150
0.46879983 0.06753838 0.48249429
0.53440366 0.07051641 0.68833551
0.39033819 0.20335633 0.58987742
0.55964740 0.23453341 0.58603415
0.47739835 0.19064099 0.82609277
0.54398786 0.05432884 0.89462401
0.39669567 0.08552912 0.93562330
0.64307736 0.23728879 0.75066439
0.49832477 0.40816873 0.00260829
0.44285629 0.53434535 0.13681856
0.42521531 0.68600895 0.21876660
0.63618167 0.68625573 0.91292177
0.56208053 0.45626924 0.40789217
0.40676688 0.58176281 0.42727546
0.55724777 0.61529463 0.32204309
0.42062602 0.37611736 0.59843067
0.60430335 0.39905265 0.61809055
0.49683099 0.53352272 0.58006730
0.61407609 0.62315975 0.48569450
0.53122335 0.38829954 0.80044332
0.50654949 0.56137254 0.91102198
0.42893743 0.50754551 0.75629349
0.60625752 0.59811965 0.72293366
0.61033484 0.61562469 0.12777775
0.52770017 0.75291042 0.05719641
0.59351154 0.87149018 0.93565327
0.32524669 0.79216850 -0.03361656
0.55503384 0.83700383 0.44235498
0.38948766 0.89312592 0.37122036
0.63333807 0.94217480 0.12562799
0.32045718 0.74072387 0.45803857
0.73012414 0.74552529 0.46658687
0.27568397 0.91021389 0.53706293
0.68143125 0.91833373 0.55343742
0.32039958 0.62236274 0.62489869
0.52475243 0.75172347 0.79991062
0.37246459 0.80835535 0.66643946
0.43108026 0.91350992 0.81179970
0.70545883 0.02400668 0.93534067
0.78193540 0.17042411 0.99710996
0.75042406 0.29471869 0.13060216
0.93789921 0.23088289 0.03024134
0.85260318 0.17367522 0.20348910
0.96627472 0.07018341 0.30804439
0.86292096 0.20190080 0.41202643
0.00019783 0.25355863 0.27712198
0.80532475 0.04955344 0.51322540
0.89709263 0.18801629 0.61444226
0.72713167 0.21702904 0.56646040
0.96923356 0.56060168 0.59212032
0.59897732 0.91714367 0.74049144
0.89437566 0.02964405 0.94459290
0.63846420 0.27799495 0.94349366
0.83777926 0.33035340 0.91148894
0.69967765 0.42516313 0.01832540
0.00673641 0.43636644 0.15191515
0.87900887 0.55907615 0.09570800
0.89475682 0.47939767 0.89485436
0.67993431 0.41320890 0.28637698
0.84994119 0.43593019 0.26988544
0.73823007 0.56588704 0.34360234
0.95418704 0.58927626 0.28514637
0.72062110 0.36541056 0.46235851
0.88435991 0.43331453 0.66126015
0.76605017 0.59781241 0.61069206
0.84494896 0.48545145 0.46443165
0.71243391 0.40899882 0.80733149
0.02465052 0.36188722 0.95930402
0.75375807 0.55826634 0.93104197
0.06166447 0.62089408 0.78288669
0.74784599 0.72616119 0.06027357
0.94364361 0.75560074 0.11481627
0.77480046 0.03400333 0.13182349
0.91457014 0.83002250 0.94093974
0.68994379 0.74488461 0.27569107
0.05100021 0.72893953 0.29143194
0.74661511 0.91454557 0.35623471
0.80978441 0.86576767 0.15644468
0.86657230 0.78384870 0.32070524
0.90720479 0.67330914 0.46225631
0.61994501 0.74829659 0.62136506
0.85562253 0.86620132 0.51281504
0.73271385 0.80586436 0.77780563
0.85508924 0.70248502 0.82995716
0.76520771 0.87028450 0.96274414
0.88519564 0.89191713 0.75246693
KC3P opt. all (VASP)
1
14.296311 0.085088 0.511064
0.086358 14.444260 -0.003072
0.429404 -0.002035 12.348830
C Si O
13 65 138
Direct configuration= 63
-0.02031319 0.01363932 -0.01838809
0.05573623 0.02646231 0.89427998
0.20166341 0.68064573 0.10259414
0.27493370 0.64128653 0.03519946
0.18268901 0.53861226 0.38190692
0.13080254 0.89366540 0.35022177
0.16730351 0.77051046 0.11919383
0.06457137 0.70737078 0.76695279
0.48072626 0.13073051 0.92166486
0.36078072 0.37464302 0.18538381
0.31943110 0.69811577 0.94399223
0.35517756 0.68353761 0.83823401
0.59863386 0.43597168 0.30895007
0.15471731 0.19241319 0.09244978
0.07470560 0.05103479 0.26978821
0.20995933 0.17012780 0.37527182
0.97935885 0.16775326 0.69329727
0.19142643 0.18629443 0.64900652
0.97988523 0.94594452 0.72019233
0.14393319 0.11855349 0.87793405
0.08068638 0.43713190 0.02859469
0.21871060 0.55919961 0.14288705
0.06743296 0.34366785 0.24564835
-0.00188568 0.45955308 0.64590734
0.26920412 0.42293466 0.82718180
0.94520100 0.29426056 0.91831757
0.11259334 0.52327849 0.83877242
0.86137832 0.57120312 0.96532149
0.26335416 0.85773385 0.06554934
0.04054599 0.75921534 0.16887268
0.01215828 0.64866886 0.38501261
0.07811459 0.79222202 0.57716689
0.14845029 0.86825558 0.85144729
0.29789531 0.06644011 -0.00005593
0.52091793 0.19399299 0.14249310
0.49959728 0.88804444 0.34385143
0.54098564 0.08856875 0.36522656
0.36334911 0.11095168 0.52329488
0.54948148 0.18277718 0.70941321
0.26710288 0.84626725 0.64623010
0.46898644 0.42200327 0.13096997
0.50677470 0.60791983 0.19650363
0.35401614 0.27834754 0.27587433
0.51492568 0.55800867 0.45254972
0.14913865 0.35604117 0.48583889
0.49727393 0.44069475 0.65661435
0.35872843 0.30204669 0.54233300
0.46362969 0.45423131 0.88873116
0.63688031 0.70055700 0.04494951
0.44974968 0.78363885 0.15724583
0.29853587 0.84682871 0.42751682
0.31843104 0.63249437 0.49407534
0.64084592 0.81956482 0.52024597
0.32711640 0.58073840 0.74702258
0.41109804 0.79949933 0.79001121
0.66773545 0.93047023 -0.00144049
0.83437297 0.22543155 0.09078174
0.66762018 0.03876180 0.19310776
0.92089708 0.17584689 0.30005899
0.77630463 0.94691738 0.47971265
0.82163310 0.16335472 0.52734353
0.51895941 0.99137404 0.78735409
0.79016641 0.06143975 0.00267373
0.66529960 0.32397052 0.05715937
0.91857231 0.51040520 0.20536696
0.77133021 0.45072750 0.37561500
0.65530866 0.30718256 0.55587790
0.85738370 0.52629810 0.58226675
0.63572953 0.32826679 0.82749494
0.77908433 0.43842309 0.90886432
0.56170156 0.63789836 0.83859853
0.84350027 0.80097327 0.04972032
0.66842967 0.65193650 0.35163256
0.77348673 0.82705190 0.27206176
0.65950656 0.63884542 0.61171639
0.84785157 0.76597161 0.44950460
0.62448836 0.82957941 0.81477311
0.83295695 0.82149838 0.84582575
0.10651014 0.10696328 0.16254720
0.12790018 0.29681959 0.13362994
0.26376823 0.15892014 0.06856297
0.13918555 0.08491067 0.36535439
0.30777160 0.12248051 0.41375278
0.14318916 0.25167672 0.43643258
0.25076991 0.22770725 0.27194339
0.08111545 0.18207751 0.62313991
0.26041225 0.09893608 0.60650748
0.97554629 0.23331374 0.80305392
0.36517863 0.30380894 0.40964687
0.96879360 0.05577901 0.71290221
0.23656516 0.05735870 0.89445163
0.11051219 0.18791231 0.97493700
0.18271867 0.19089380 0.77993891
0.06414971 0.53691805 0.96252011
0.17439944 0.46560091 0.09713804
0.05727345 0.38966076 0.55767551
0.20307212 0.43775335 0.41675828
0.09002855 0.55508244 0.38079454
0.22996108 0.54745045 0.27760365
0.06538176 0.45990616 0.74598473
0.23625101 0.29312319 0.58357214
0.16992567 0.41525209 0.89257845
0.22078671 0.59059305 0.45860157
0.35558754 0.40880401 0.90205076
0.22354137 0.56723451 0.82253225
0.90905727 0.66859342 0.92015148
0.27582099 0.44406550 0.70253440
0.17412402 0.88100734 0.97147029
0.35159052 0.83659409 0.15122227
-0.00784347 0.98617496 0.07318801
0.28826406 0.97137280 0.06878683
0.21722308 0.86131666 0.33845011
0.10263712 0.93659228 0.26150957
0.52234636 0.82829458 0.23712456
0.06547937 0.71639248 0.48478842
0.18501019 0.77422807 0.61643852
0.04574866 0.89867009 0.62307458
0.07793307 0.88596324 0.43403676
0.01972116 0.74031459 0.68947938
0.11086558 0.75921540 0.83213322
0.05868741 0.94315124 0.82575029
0.23062411 0.89462549 0.76052219
0.49989535 0.17947672 0.00727872
0.60356432 0.11460635 0.13498778
0.54174612 0.45012678 0.23346173
0.56818156 0.30076652 0.13718876
0.51766858 -0.00778024 0.30430112
0.65979046 0.06873107 0.32511406
0.40863492 0.20982609 0.18300243
0.52207312 0.18475205 0.30887765
0.46879564 0.06752739 0.48249978
0.53440349 0.07052437 0.68832227
0.39034200 0.20336470 0.58984942
0.55965008 0.23453089 0.58602992
0.47738895 0.19063515 0.82608947
0.54398472 0.05434510 0.89460946
0.39669085 0.08553058 0.93559256
0.64306450 0.23728555 0.75067500
0.49834682 0.40818391 0.00259955
0.44283463 0.53434316 0.13681992
0.42522777 0.68601224 0.21877256
0.63618854 0.68626161 0.91293073
0.56208889 0.45627288 0.40787956
0.40676968 0.58177011 0.42727801
0.55725564 0.61528697 0.32204883
0.42061864 0.37612382 0.59841945
0.60430941 0.39904061 0.61807993
0.49683974 0.53351717 0.58006737
0.61407700 0.62316603 0.48570146
0.53121395 0.38829457 0.80043688
0.50654907 0.56138243 0.91101082
0.42893828 0.50754132 0.75628943
0.60625606 0.59812731 0.72294387
0.61034049 0.61559937 0.12778034
0.52773442 0.75290121 0.05720910
0.59349367 0.87152215 0.93563677
0.32524026 0.79218491 -0.03365339
0.55504445 0.83701079 0.44238153
0.38949956 0.89311253 0.37121959
0.63334826 0.94217111 0.12564691
0.32044495 0.74072383 0.45805321
0.73012976 0.74551694 0.46659967
0.27567811 0.91021561 0.53706894
0.68146858 0.91833095 0.55345289
0.32039855 0.62235584 0.62490105
0.52475965 0.75173118 0.79991938
0.37246884 0.80835536 0.66643545
0.43107954 0.91350839 0.81179926
0.70546367 0.02399617 0.93535595
0.78192932 0.17042596 0.99711530
0.75041303 0.29472000 0.13061344
0.93789431 0.23088965 0.03025036
0.85259936 0.17368965 0.20350171
0.96627556 0.07019664 0.30805510
0.86291734 0.20191749 0.41203679
0.00020427 0.25356374 0.27714100
0.80535428 0.04954538 0.51322228
0.89709822 0.18801357 0.61444795
0.72712913 0.21700758 0.56647886
0.96923967 0.56058821 0.59210374
0.59897152 0.91715249 0.74047803
0.89437500 0.02964941 0.94458467
0.63846490 0.27798917 0.94349735
0.83777603 0.33035358 0.91148479
0.69967171 0.42516470 0.01833727
0.00673908 0.43636484 0.15190749
0.87899501 0.55908039 0.09570728
0.89473434 0.47939681 0.89488262
0.67991763 0.41321233 0.28637453
0.84993721 0.43592428 0.26988103
0.73823585 0.56588591 0.34361058
0.95418772 0.58926932 0.28514941
0.72062523 0.36538139 0.46234120
0.88435453 0.43331893 0.66128076
0.76605100 0.59781766 0.61069213
0.84493191 0.48543183 0.46444120
0.71242395 0.40900268 0.80734613
0.02464325 0.36188877 0.95929862
0.75373911 0.55826497 0.93106027
0.06167094 0.62089671 0.78288367
0.74785009 0.72615234 0.06029222
0.94366070 0.75561503 0.11481408
0.77480191 0.03400932 0.13182560
0.91457105 0.83002812 0.94093616
0.68994694 0.74488118 0.27569801
0.05100458 0.72892474 0.29143089
0.74662304 0.91454304 0.35624377
0.80978662 0.86576142 0.15644301
0.86657782 0.78383680 0.32070307
0.90720923 0.67329882 0.46225878
0.61994428 0.74829877 0.62137288
0.85563846 0.86619023 0.51281487
0.73270106 0.80586747 0.77779982
0.85507094 0.70247854 0.82996308
0.76518937 0.87026934 0.96275634
0.88518794 0.89191371 0.75244502
KC3P opt. all (VASP)
1
14.292784 0.087144 0.511085
0.088496 14.450616 -0.006423
0.429455 -0.004838 12.345421
C Si O
13 65 138
Direct configuration= 64
-0.02046621 0.01454648 -0.01876902
0.05571627 0.02677933 0.89341403
0.20210155 0.68077856 0.10258731
0.27553411 0.64158666 0.03498758
0.18303345 0.53847783 0.38129147
0.13105328 0.89397172 0.35007964
0.16783410 0.77096079 0.11944552
0.06457281 0.70679814 0.76772275
0.48068233 0.13065518 0.92070920
0.35997713 0.37408646 0.18247986
0.32032383 0.69821404 0.94332274
0.35552811 0.68298987 0.83761324
0.59703682 0.43640842 0.30850015
0.15466990 0.19203179 0.09234331
0.07444163 0.05139863 0.27038160
0.21012304 0.16978374 0.37566498
0.97953265 0.16780209 0.69421039
0.19179732 0.18633404 0.64890113
0.97967113 0.94552896 0.72019220
0.14385263 0.11875373 0.87738346
0.08045256 0.43724436 0.02731489
0.21940082 0.55943704 0.14180838
0.06798841 0.34388824 0.24545480
-0.00171906 0.45904304 0.64557336
0.26867761 0.42464167 0.82855068
0.94459181 0.29406187 0.91870337
0.11214911 0.52374585 0.83865739
0.86005702 0.57136011 0.96599952
0.26334204 0.85795959 0.06477398
0.04157120 0.75968326 0.16840181
0.01224118 0.64817844 0.38480592
0.07775531 0.79194156 0.57650204
0.14857419 0.86834059 0.85197534
0.29801327 0.06610051 -0.00106874
0.52028968 0.19395330 0.14192114
0.50011433 0.88717884 0.34486270
0.54057487 0.08766121 0.36538013
0.36333736 0.11086571 0.52298737
0.54937558 0.18278753 0.70871455
0.26705275 0.84593100 0.64649272
0.46842296 0.42237481 0.13014087
0.50672473 0.60730183 0.19720105
0.35291624 0.27958994 0.27554794
0.51555365 0.55806330 0.45254369
0.14913155 0.35599655 0.48593117
0.49790403 0.43981014 0.65632649
0.35825089 0.30276091 0.54168861
0.46383020 0.45495202 0.88839619
0.63776178 0.69850068 0.04544761
0.45156119 0.78318475 0.15714212
0.29839558 0.84664788 0.42771141
0.31841441 0.63237819 0.49407386
0.64191708 0.81986062 0.52129965
0.32786445 0.58048375 0.74661860
0.41085754 0.79948963 0.79001144
0.66709423 0.93017854 -0.00069625
0.83374772 0.22516485 0.09161234
0.66787272 0.03926701 0.19354546
0.92066731 0.17684752 0.30063465
0.77826131 0.94645831 0.47986872
0.82205974 0.16302608 0.52778555
0.51863004 0.99154434 0.78662432
0.79036304 0.06185286 0.00293644
0.66488416 0.32428473 0.05737668
0.91881746 0.51022245 0.20530477
0.77104869 0.44998927 0.37576652
0.65553460 0.30613827 0.55525598
0.85775994 0.52613728 0.58252783
0.63540927 0.32861239 0.82796537
0.77847951 0.43828674 0.90924888
0.56208631 0.63916586 0.83887393
0.84409710 0.80078443 0.05012331
0.66874023 0.65138774 0.35213067
0.77376777 0.82682832 0.27217263
0.65940692 0.63929807 0.61246661
0.84854704 0.76545162 0.44940747
0.62414455 0.83043982 0.81418386
0.83283415 0.82092542 0.84476928
0.10660406 0.10745829 0.16291051
0.12811684 0.29669229 0.13333710
0.26382796 0.15851160 0.06819779
0.13971352 0.08501715 0.36567987
0.30828576 0.12270369 0.41286577
0.14356007 0.25149295 0.43699487
0.25008751 0.22857543 0.27188481
0.08150529 0.18173844 0.62344669
0.26089439 0.09908821 0.60575782
0.97561283 0.23263541 0.80392463
0.36370451 0.30538509 0.40881295
0.96896052 0.05552567 0.71227713
0.23635511 0.05663237 0.89385521
0.11027958 0.18767239 0.97486854
0.18299848 0.19071627 0.77999809
0.06355154 0.53749121 0.96269506
0.17354392 0.46623882 0.09707532
0.05751199 0.38894764 0.55753533
0.20379906 0.43732325 0.41677926
0.09028569 0.55465264 0.38022694
0.23097171 0.54691520 0.27745625
0.06482847 0.46070452 0.74581358
0.23628736 0.29373230 0.58385060
0.16935916 0.41526491 0.89334654
0.22075701 0.59052396 0.45792000
0.35549453 0.41057565 0.90356750
0.22398379 0.56598534 0.82325430
0.90859768 0.66867305 0.92026314
0.27596378 0.44346435 0.70287983
0.17307368 0.88150622 0.97205616
0.35309173 0.83592082 0.14940957
-0.00810807 0.98766420 0.07232953
0.28866978 0.97077231 0.06785246
0.21751434 0.86174035 0.33794696
0.10272499 0.93720986 0.26138115
0.52313871 0.82780911 0.23810222
0.06513082 0.71631809 0.48485034
0.18471841 0.77440551 0.61677061
0.04501781 0.89814514 0.62256254
0.07829100 0.88597099 0.43405840
0.01968852 0.74018957 0.68930152
0.11078896 0.76004484 0.83224614
0.05783796 0.94299312 0.82598174
0.23071859 0.89465480 0.76081272
0.49871546 0.17922666 0.00742645
0.60349161 0.11496582 0.13504217
0.54104253 0.45055281 0.23247357
0.56711379 0.30036322 0.13720097
0.51747925 -0.00851460 0.30463444
0.65979524 0.06915812 0.32540920
0.40794822 0.21209246 0.18191382
0.51961847 0.18430723 0.30925090
0.46818997 0.06715813 0.48253566
0.53400284 0.07084968 0.68762680
0.39065926 0.20394431 0.58806632
0.55983556 0.23436077 0.58579725
0.47674102 0.19088399 0.82554898
0.54356534 0.05525629 0.89338170
0.39621367 0.08556254 0.93358312
0.64214929 0.23688563 0.75097521
0.49955403 0.40912872 0.00222567
0.44114296 0.53434219 0.13693095
0.42584936 0.68614502 0.21918785
0.63673316 0.68668011 0.91299695
0.56286083 0.45604244 0.40686863
0.40691523 0.58238652 0.42721806
0.55767627 0.61486112 0.32246744
0.42020586 0.37648503 0.59782348
0.60504845 0.39830342 0.61729696
0.49757654 0.53322723 0.58004606
0.61411078 0.62355118 0.48618223
0.53056451 0.38792569 0.79982210
0.50624640 0.56176995 0.91031008
0.42882541 0.50739252 0.75596285
0.60635370 0.59848077 0.72359283
0.61033840 0.61387533 0.12835382
0.52992272 0.75248651 0.05828527
0.59238165 0.87360019 0.93436543
0.32499592 0.79309996 -0.03600356
0.55582700 0.83739122 0.44417118
0.38916612 0.89194662 0.37178346
0.63391350 0.94196317 0.12728587
0.31966515 0.74092055 0.45865217
0.73066641 0.74518014 0.46728391
0.27524139 0.91051342 0.53728696
0.68380289 0.91815075 0.55411198
0.32038917 0.62176218 0.62502136
0.52538895 0.75280146 0.80057390
0.37271232 0.80820021 0.66601395
0.43106284 0.91336658 0.81178258
0.70586941 0.02322130 0.93642761
0.78153444 0.17025275 0.99719400
0.74980954 0.29477917 0.13171884
0.93779668 0.23137232 0.03096660
0.85244497 0.17461324 0.20456971
0.96628636 0.07098247 0.30888112
0.86267745 0.20281380 0.41257948
0.00043673 0.25392779 0.27825272
0.80730360 0.04924502 0.51290047
0.89741223 0.18792721 0.61503851
0.72712921 0.21589290 0.56723897
0.96955510 0.55984845 0.59092397
0.59850403 0.91789617 0.73955889
0.89426180 0.02997808 0.94426169
0.63855557 0.27759996 0.94372334
0.83748322 0.33016948 0.91130586
0.69924980 0.42514776 0.01966077
0.00683916 0.43612084 0.15134802
0.87850240 0.55915511 0.09629923
0.89326696 0.47957942 0.89662060
0.68083250 0.41294267 0.28579702
0.84969217 0.43524460 0.26970420
0.73862584 0.56548982 0.34408236
0.95422465 0.58870721 0.28539132
0.72090446 0.36392132 0.46076748
0.88389480 0.43370909 0.66252844
0.76602176 0.59816329 0.61095300
0.84373944 0.48397399 0.46498137
0.71186401 0.40929861 0.80790069
0.02425418 0.36217441 0.95892904
0.75303920 0.55805271 0.93229836
0.06208877 0.62226723 0.78239541
0.74825071 0.72545424 0.06163201
0.94506860 0.75650785 0.11475264
0.77464766 0.03484966 0.13226972
0.91425404 0.83044345 0.94116191
0.69030830 0.74446167 0.27642757
0.05116418 0.72797485 0.29123996
0.74724498 0.91452025 0.35653500
0.80985135 0.86515278 0.15606240
0.86683402 0.78314836 0.32040683
0.90760798 0.67251041 0.46255127
0.61998227 0.74859367 0.62198161
0.85675243 0.86546077 0.51242904
0.73194612 0.80618833 0.77786502
0.85360715 0.70254100 0.83034419
0.76426199 0.86891822 0.96375639
0.88474010 0.89182462 0.75129384