KC2P opt. all (VASP)
1
14.880187 0.000000 0.000000
0.000000 14.880187 0.000000
0.000000 0.000000 12.674315
Si C O
67 22 127
Direct configuration= 1
0.00441327 0.97818300 0.97263400
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
0.17911100 0.53906700 0.39513200
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
0.12724900 0.82692000 0.33861800
0.97343800 0.63742700 0.42567100
0.07497830 0.80824600 0.57758600
0.02661780 0.71075300 0.81006900
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
0.48802300 0.13649900 0.91078200
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
0.26388000 0.69041500 0.94138500
0.61545400 0.72205900 0.01488580
0.41969500 0.80229100 0.11962400
0.31222600 0.82254200 0.43981400
0.35514400 0.62523100 0.49189000
0.33361800 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
0.60765100 0.35943000 0.30563600
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
0.83934100 0.80099200 0.48352400
0.64279300 0.80868400 0.77592500
0.84477600 0.84836600 0.82095400
0.15979400 0.19392600 0.09977170
0.22926700 0.81533000 0.36770300
0.17414600 0.79665100 0.62273500
0.16252200 0.87332700 0.86335700
0.15312200 0.76965400 0.87122900
0.04236540 0.93668200 0.80933000
0.38979900 0.11794200 0.94846300
0.43455200 0.57530700 0.43606600
0.33521300 0.68659100 0.85229400
0.50928900 0.78665500 0.05033060
0.63461400 0.82181000 0.89171600
0.39451200 0.86808300 0.39187400
0.62645500 0.83228100 0.51924500
0.45506400 0.89587900 0.79493600
0.96070500 0.24171300 0.26936900
0.74878700 0.26657300 0.54244000
0.65616500 0.31333700 0.94876800
0.69758900 0.40068000 0.81531000
0.91767000 0.86782800 0.95501400
0.76250500 0.84814100 0.27183600
0.65981700 0.62612300 0.61361900
0.91644600 0.75612700 0.79863800
0.06375440 0.05919350 0.90390500
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
0.11894000 0.64550900 0.15587600
0.25970900 0.63417800 0.05806260
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
0.09907480 0.79373000 0.17636000
0.12918800 0.90950300 0.26911900
0.46825000 0.85642600 0.22659800
0.02784800 0.68743100 0.51657600
0.02958690 0.90640300 0.62244000
0.08037280 0.82998700 0.45228600
0.02270910 0.72322600 0.68632000
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
0.60804400 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
0.38258600 0.35614500 0.22306700
0.59063900 0.39770200 0.41743600
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
0.33206000 0.75011400 0.00251379
0.56394200 0.84806200 0.42115400
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
0.71648700 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
0.76330300 0.08177590 0.51740500
0.88972800 0.17906500 0.60999800
0.98451300 0.47607400 0.63767800
0.60410800 0.91044400 0.75537900
0.91157500 0.02267350 0.97890100
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
0.03634530 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
0.69876500 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
0.76265000 0.87811700 0.96165500
0.89703200 0.91395900 0.74269300
KC2P opt. all (VASP)
1
15.446293 -0.034874 0.071747
-0.034874 15.314262 -0.045630
0.061111 -0.038865 13.032368
Si C O
67 22 127
Direct configuration= 2
0.01273081 0.96638971 0.96341264
0.07279927 0.03995394 0.23477827
0.19566515 0.17649061 0.34342563
0.97082916 0.17726502 0.69436246
0.17900860 0.18594395 0.65013064
0.97273142 0.97036130 0.68955192
0.16097252 0.11620965 0.89355221
0.09022558 0.41480685 0.06686317
0.19725814 0.57677000 0.13681709
0.03590669 0.33833629 0.26050320
0.18746776 0.54528196 0.39550269
0.01979757 0.38783559 0.67758481
0.24492590 0.39352718 0.72811521
0.95657899 0.31112731 0.92574899
0.12382705 0.52043666 0.85379917
0.88128515 0.60758396 0.98348640
0.18900420 0.90148701 0.10951171
0.02997974 0.70526392 0.17935771
0.09957291 0.80816460 0.33418654
0.97989084 0.63280759 0.41563160
0.05177396 0.80032055 0.57068655
0.03168762 0.70505256 0.82214957
0.29055992 0.07443507 0.02538495
0.55687295 0.18326720 0.15314412
0.50197732 0.90415122 0.33667176
0.51256027 0.11272513 0.36533364
0.33556334 0.11032051 0.52055949
0.52152602 0.18514137 0.66934323
0.27521062 0.84646029 0.66662961
0.50467851 0.13960109 0.89121128
0.44086904 0.42321531 0.14496115
0.50293036 0.62992961 0.18190527
0.37245230 0.26370675 0.29007172
0.54218197 0.51314383 0.45203982
0.13802904 0.35249607 0.47716399
0.49364836 0.43002821 0.66309251
0.36492268 0.30396819 0.53995457
0.43002831 0.42245530 0.87840572
0.23083166 0.68429764 0.96138369
0.61972394 0.73254378 0.00537006
0.39373927 0.80750657 0.13521087
0.30507313 0.81631480 0.46588181
0.33579803 0.63614770 0.50584008
0.32277784 0.58260884 0.73676372
0.39714419 0.78073271 0.80711386
0.68151043 0.94721197 0.99633227
0.84723782 0.21444012 0.08750930
0.70431179 0.04687086 0.21434324
0.88793808 0.14967583 0.30465247
0.75508199 0.97421216 0.47566913
0.81610939 0.16525411 0.51743975
0.53528658 0.00591656 0.74410400
0.81239238 0.06485496 0.93513034
0.68968180 0.35658750 0.07693223
0.92562663 0.50789881 0.20301103
0.60066651 0.34644268 0.28446665
0.77193600 0.49571334 0.35922383
0.66705092 0.35833925 0.54721578
0.84453077 0.51023248 0.57514927
0.59701791 0.31209349 0.80975555
0.79860908 0.44262146 0.89472700
0.53731198 0.61151767 0.82128424
0.83845726 0.80631613 0.04972986
0.67116432 0.67826978 0.35126420
0.82615883 0.80859843 0.48281941
0.64377030 0.80321203 0.71476399
0.84439765 0.85128366 0.83254006
0.16612550 0.17111286 0.08355307
0.23118862 0.80898353 0.35240411
0.17548776 0.78174638 0.62281607
0.16224222 0.86468923 0.85966934
0.14865490 0.77119083 0.87254464
0.07167223 0.92847637 0.86030845
0.38321653 0.12355289 0.94931036
0.43843780 0.57068436 0.41413491
0.36508328 0.68970299 0.81765138
0.53135144 0.78584767 0.03183658
0.63008650 0.82556046 0.97315990
0.40750781 0.88252579 0.38108563
0.63831302 0.84282392 0.49994852
0.43990845 0.88623508 0.80624388
0.94182499 0.23810051 0.25949669
0.73780344 0.27983145 0.54546422
0.65506726 0.30164533 0.93860573
0.71329231 0.40915863 0.81347611
0.91309015 0.86438241 0.95618317
0.77615476 0.82535933 0.26994128
0.66699803 0.63072710 0.63392951
0.92108630 0.75173675 0.80375297
0.05799899 0.05300418 0.89799158
0.10275252 0.11469922 0.12660170
0.11022907 0.30822521 0.16624049
0.24790577 0.15964529 0.10033533
0.14409442 0.09100399 0.31147972
0.26665230 0.12663499 0.41732916
0.10912578 0.26784494 0.40411578
0.27492132 0.23881255 0.28107247
0.07205410 0.17771806 0.62807601
0.24714525 0.11922713 0.60992727
0.98569816 0.26630476 0.77257517
0.38077551 0.31474348 0.42725079
0.96836100 0.06398986 0.71923525
0.22934672 0.06485209 0.90274725
0.13060505 0.19864536 0.99157075
0.17532632 0.17691607 0.77820630
0.09848254 0.50266883 0.96501890
0.18720357 0.46876449 0.12560062
0.11921328 0.63431796 0.14646835
0.25517585 0.62300274 0.06511638
0.06809556 0.35969238 0.55628279
0.18561090 0.43330971 0.44015399
0.07421570 0.57642946 0.43683306
0.21087979 0.55248743 0.27675595
0.10813285 0.41526292 0.73951725
0.23799252 0.29665392 0.58762652
0.19970081 0.41858111 0.86291144
0.25937641 0.58194066 0.44486339
0.37253429 0.36470469 0.82507540
0.22486432 0.59316278 0.84743110
0.95432165 0.67363003 0.91999159
0.27564733 0.47641391 0.68964086
0.18105068 0.87507905 0.96334167
0.30219391 0.84138163 0.13064520
0.06468491 0.96173185 0.08779195
0.28182760 0.98315114 0.08830396
0.10301037 0.80486215 0.16481325
0.12673733 0.94384653 0.25493548
0.46787744 0.86030516 0.21874057
0.03372815 0.69225582 0.52383125
0.03150275 0.90133090 0.61001076
0.07691930 0.83628919 0.45215388
0.02524873 0.73636270 0.67236142
0.22246523 0.89402340 0.79336510
0.53269301 0.17026346 0.02267994
0.62688942 0.13583268 0.15217669
0.55116595 0.40509067 0.21618145
0.60873853 0.29823575 0.14084170
0.48474414 -0.00385050 0.32699399
0.62715081 0.07524339 0.33202899
0.43975042 0.18249578 0.26582705
0.58224932 0.23560444 0.31752651
0.44020493 0.08977949 0.47014245
0.54263151 0.06641920 0.67681228
0.40230770 0.20402934 0.58812147
0.60442244 0.24041454 0.56442511
0.46935054 0.19565771 0.80110486
0.51643810 0.03879252 0.86880001
0.62884683 0.23743951 0.76255045
0.41703711 0.40085900 0.03690349
0.44644642 0.53476209 0.17414202
0.43643606 0.69879287 0.19275831
0.59477708 0.64565642 0.90541959
0.38175308 0.36849652 0.20768992
0.58058526 0.40553915 0.43844371
0.56583440 0.63601259 0.28649857
0.42453686 0.36659746 0.61254840
0.60205794 0.39577341 0.64255211
0.49715357 0.50409538 0.55025630
0.61342640 0.60667516 0.48042391
0.51654262 0.36966733 0.85736922
0.49046567 0.53652996 0.90239558
0.45192041 0.52638251 0.73891981
0.61616429 0.59392439 0.71728940
0.57329503 0.64064752 0.10650879
0.34861561 0.76378694 0.00873123
0.56980989 0.84440457 0.42796298
0.64567443 0.95955050 0.12272387
0.35449806 0.71932411 0.47632139
0.70134237 0.77566444 0.47100338
0.29471662 0.88580205 0.55363383
0.66466019 0.91646103 0.53257539
0.33919605 0.62020823 0.61332038
0.52628642 0.72556653 0.77472324
0.35546984 0.79903751 0.69102526
0.71217372 0.02759561 0.89722879
0.79264269 0.15475846 0.97481687
0.77325356 0.29822402 0.09491352
0.93091023 0.25071633 0.00190047
0.81365570 0.13617476 0.21204352
0.97809168 0.06095340 0.27942162
0.86668831 0.17388153 0.41611739
0.76006190 0.08123652 0.52442271
0.88932002 0.18312180 0.61252486
0.98140473 0.49038002 0.64167407
0.59845783 0.91758324 0.74480203
0.90081053 0.03243061 0.97403490
0.87543457 0.38772420 0.88297279
0.74527952 0.44368111 0.01517624
0.00426169 0.41697983 0.19883279
0.92312896 0.54248589 0.09263714
0.91142296 0.51948721 0.88767296
0.70596285 0.40699606 0.29780208
0.84677009 0.47777146 0.26126652
0.72837103 0.58230486 0.32206977
0.96792848 0.60719970 0.27171356
0.74722081 0.43578986 0.50683771
0.88117140 0.38959902 0.64224222
0.74888162 0.58992392 0.62822898
0.88130131 0.54087848 0.46072513
0.04409209 0.35847997 0.98453100
0.77784358 0.56665534 0.91067947
0.06047143 0.59289924 0.80271180
0.73424754 0.71806991 0.03236560
0.92930395 0.70270333 0.09417309
0.77714580 0.01695309 0.07001781
0.70056806 0.76928645 0.27118932
0.03769436 0.72184522 0.32695782
0.74049345 0.97839204 0.32519555
0.80691604 0.84544602 0.19715397
0.83095579 0.81717997 0.32658720
0.88986492 0.70794724 0.47332607
0.64560416 0.71600233 0.62947747
0.84318646 0.91362013 0.50515337
0.75007311 0.82910157 0.76265183
0.76964882 0.86892761 0.95817522
0.89013005 0.91809848 0.73676098
KC2P opt. all (VASP)
1
15.127678 -0.015246 0.031367
-0.015246 15.069956 -0.019948
0.026717 -0.016991 12.830849
Si C O
67 22 127
Direct configuration= 3
0.00821552 0.97284170 0.96850745
0.06926700 0.03854232 0.23421079
0.19846308 0.17862337 0.34319512
0.96967277 0.17366070 0.68896833
0.17542640 0.18583489 0.65216554
0.98065223 0.96752184 0.70077230
0.15342362 0.11814634 0.88525928
0.09215258 0.41421469 0.06729463
0.20060811 0.57830514 0.14677679
0.03573862 0.32438304 0.27128623
0.18292985 0.54187240 0.39531284
0.01993790 0.38410737 0.67706205
0.25046319 0.38729639 0.73296163
0.96122923 0.31184911 0.91687737
0.12885165 0.52295879 0.85438124
0.88389294 0.60282772 0.98668348
0.19171467 0.90014071 0.11034611
0.03335059 0.70544061 0.17913905
0.11459248 0.81846153 0.33656549
0.97637603 0.63533980 0.42115494
0.06435030 0.80469280 0.57440907
0.02897185 0.70814704 0.81556299
0.30150031 0.07475865 0.01898991
0.55126052 0.18803308 0.14893376
0.49663816 0.89809168 0.33924990
0.51557542 0.10946568 0.36562329
0.33196563 0.10726277 0.51691691
0.52700506 0.18658844 0.67121240
0.26876257 0.84480467 0.66526705
0.49560167 0.13791129 0.90196748
0.44213089 0.42126171 0.14338622
0.50517689 0.62456596 0.18778049
0.37424293 0.27143883 0.29463706
0.53457906 0.51941771 0.44857384
0.14725573 0.35009969 0.48505351
0.49715552 0.43037849 0.65837948
0.36479406 0.30298718 0.53755138
0.43043120 0.42553429 0.88915355
0.24880142 0.68765593 0.95035012
0.61737531 0.72681787 0.01057143
0.40783993 0.80466459 0.12659173
0.30901547 0.81969298 0.45160357
0.34630430 0.63018208 0.49812570
0.32865586 0.57826916 0.73413991
0.40805805 0.78698543 0.80172534
0.67987104 0.94203702 0.99285882
0.84344363 0.21686737 0.08177684
0.70022808 0.04873520 0.21020839
0.89582226 0.15183083 0.30349810
0.75357277 0.98080211 0.47197131
0.81193251 0.17185104 0.52426170
0.52155486 -0.00996815 0.75076669
0.81571411 0.06899542 0.92695817
0.68883890 0.35573430 0.06655436
0.92943603 0.50958419 0.20211306
0.60442370 0.35358298 0.29605813
0.77106826 0.49152343 0.35497367
0.66770875 0.35084821 0.54729771
0.84477694 0.50216059 0.58208187
0.60845113 0.32311873 0.82304041
0.79446384 0.44620410 0.88652904
0.53845401 0.61214822 0.81803914
0.83930590 0.79643889 0.05512893
0.66690317 0.67510177 0.34641539
0.83329542 0.80445583 0.48315128
0.64311485 0.80628796 0.74825519
0.84462427 0.84967250 0.82619148
0.16268545 0.18360344 0.09249310
0.23012141 0.81247306 0.36079614
0.17477871 0.78989556 0.62280413
0.16239655 0.86941845 0.86170351
0.15107794 0.77035404 0.87180825
0.05590220 0.93285728 0.83250727
0.38678053 0.12049135 0.94881621
0.43628914 0.57323795 0.42615978
0.34880871 0.68801242 0.83669689
0.51935005 0.78628770 0.04202700
0.63271286 0.82340225 0.92855911
0.40042035 0.87462640 0.38700207
0.63182887 0.83707044 0.51052611
0.44816216 0.89151203 0.80002749
0.95204493 0.24011292 0.26485114
0.74374906 0.27259005 0.54375081
0.65565483 0.30805461 0.94418731
0.70476351 0.40450516 0.81451056
0.91558013 0.86627071 0.95553612
0.76877764 0.83780389 0.27106255
0.66314270 0.62817231 0.62282472
0.91858675 0.75412489 0.80097538
0.06111441 0.05640420 0.90122308
0.10143711 0.10877295 0.13563177
0.10401244 0.30371605 0.17650516
0.25280665 0.15315015 0.09405499
0.14663445 0.09298007 0.30819798
0.26829841 0.12699232 0.41830978
0.09742686 0.27090678 0.38613212
0.27697198 0.23487419 0.28588357
0.06907858 0.17486528 0.63429488
0.24915252 0.11970030 0.60562044
0.98375102 0.27164970 0.78413346
0.38034185 0.31072303 0.41938247
0.97035697 0.06762571 0.71647161
0.23461906 0.06570478 0.91394405
0.13214848 0.19111743 0.98238151
0.17427911 0.17629667 0.77773353
0.10136266 0.49994875 0.97038284
0.18208912 0.46765788 0.11789262
0.11905849 0.64045073 0.15164001
0.25766272 0.62910999 0.06126315
0.06960686 0.36577089 0.56151107
0.18335282 0.43739731 0.44246321
0.08292600 0.57498882 0.43787638
0.20846087 0.55387339 0.27543422
0.11017839 0.41388728 0.73755628
0.22767626 0.30347321 0.58130230
0.20635388 0.41604875 0.85207787
0.26313490 0.58303208 0.44611125
0.35411482 0.36871271 0.81310720
0.22075849 0.59054137 0.84707774
0.95310208 0.66853384 0.92197361
0.28200753 0.48072708 0.69513399
0.18313950 0.87530245 0.97494876
0.29517346 0.84822480 0.12446018
0.06378657 0.96323549 0.08330019
0.28409325 0.98698866 0.08140815
0.10083785 0.79878543 0.17112412
0.12799328 0.92508760 0.26262632
0.46805769 0.85819509 0.22303300
0.03054967 0.68960000 0.51986825
0.03044331 0.90411955 0.61682957
0.07878379 0.83284711 0.45220388
0.02382542 0.72919479 0.67998447
0.22553560 0.88846390 0.78140508
0.53311771 0.16920684 0.02107418
0.63147012 0.12914246 0.15645670
0.54204765 0.40641895 0.20810727
0.60205745 0.28959062 0.14602745
0.48955827 0.00153080 0.32757529
0.62026367 0.07475278 0.33087305
0.43978845 0.18806588 0.27016222
0.57869117 0.23011524 0.31250407
0.43433566 0.09357212 0.47534279
0.54429288 0.07584685 0.68196143
0.40371414 0.20878685 0.58361554
0.60840029 0.24964194 0.56899657
0.47407540 0.19336916 0.79898877
0.51314137 0.03844527 0.86411789
0.61758924 0.22718534 0.75125806
0.41973967 0.40332734 0.02534434
0.44942007 0.53050651 0.17542439
0.43678381 0.70740727 0.19226804
0.59530181 0.64847453 0.91348660
0.38215629 0.36176411 0.21608086
0.58607227 0.40123648 0.42689975
0.57187551 0.63771741 0.28604184
0.42509073 0.36443299 0.60892829
0.59962658 0.39271751 0.63921586
0.49653535 0.49794775 0.55615766
0.60643167 0.60214069 0.47967865
0.52027385 0.37205206 0.86265203
0.48674780 0.52672050 0.90042295
0.43871738 0.52970105 0.74037863
0.61773634 0.59589599 0.71968485
0.57400160 0.64563005 0.09932024
0.33963573 0.75628065 0.00535123
0.56664750 0.84638810 0.42426040
0.64976196 0.96782575 0.12630355
0.35089677 0.72545477 0.47365798
0.70287281 0.77517358 0.46852172
0.29589467 0.87920902 0.55064261
0.67213453 0.92128391 0.52784366
0.33848264 0.61504345 0.61458628
0.51461615 0.73602635 0.77601174
0.35548843 0.80091385 0.69523145
0.71448055 0.02538991 0.90400664
0.79717589 0.15883585 0.98117529
0.77350754 0.29723269 0.08612539
0.92490176 0.25056270 0.00285449
0.81543550 0.13534271 0.21481547
0.97434130 0.06928514 0.27902281
0.86508990 0.17430284 0.41796711
0.76183508 0.08152576 0.52057278
0.88954172 0.18090025 0.61113277
0.98308114 0.48255472 0.63945017
0.60148975 0.91370055 0.75056111
0.90662459 0.02711465 0.97664776
0.88318772 0.38542817 0.88629116
0.74397982 0.43909036 0.01277656
-0.00141238 0.42126524 0.20050698
0.92312402 0.54597239 0.08861584
0.90934199 0.52406489 0.89578327
0.70460317 0.40948972 0.30181614
0.84569526 0.48081483 0.26386414
0.72565380 0.58437646 0.31825679
0.96559341 0.60036109 0.26510434
0.75902902 0.44162590 0.51599379
0.88102415 0.39785755 0.63711355
0.75171038 0.58734295 0.62964721
0.87770287 0.53824149 0.45888284
0.03990268 0.35936328 0.98229603
0.77876549 0.55928489 0.91086946
0.05577255 0.59904773 0.80033124
0.74502441 0.72730286 0.03612126
0.91928612 0.71062895 0.08767821
0.77596460 0.01689877 0.06447388
0.69956605 0.76472117 0.27475291
0.03892917 0.71769632 0.31368183
0.74068968 0.97619082 0.33814073
0.81079597 0.83812548 0.18131961
0.83407651 0.81520341 0.34676260
0.89150862 0.70979849 0.47129770
0.64457998 0.72146639 0.62736128
0.84110239 0.91311805 0.49970465
0.74925656 0.83039840 0.76639283
0.76585777 0.87394927 0.96011835
0.89385442 0.91585139 0.73997953
KC2P opt. all (VASP)
1
14.665499 -0.082940 0.046442
-0.082444 14.736494 -0.081451
0.039545 -0.069619 12.427976
Si C O
67 22 127
Direct configuration= 4
0.00759170 0.96357678 0.96439501
0.07888963 0.03965778 0.23182702
0.19725570 0.17783594 0.34342755
0.97515141 0.17818139 0.69379020
0.17787530 0.18717122 0.65381270
0.98346925 0.95192035 0.70225676
0.14913051 0.12456890 0.89244870
0.09842114 0.42129597 0.06987494
0.19507369 0.56573013 0.14697499
0.03171289 0.32667996 0.25902021
0.17258570 0.54235980 0.39355319
0.01779569 0.39641498 0.67040716
0.24662464 0.39256840 0.75000524
0.95506456 0.31921009 0.91681774
0.12841877 0.52084999 0.84875623
0.88445332 0.60031198 0.97923702
0.19261906 0.89981075 0.10635779
0.03434960 0.70462120 0.18387547
0.10318728 0.81043881 0.32340818
0.98714502 0.63551245 0.41743346
0.05629472 0.79039945 0.57385059
0.03311955 0.70143541 0.81677013
0.28742978 0.07469276 0.02058171
0.55704128 0.19703287 0.15086597
0.51157469 0.90094063 0.33015450
0.51635534 0.10754702 0.36137399
0.33710978 0.11447614 0.51890090
0.53153124 0.18819331 0.67946845
0.25981661 0.84802185 0.67210864
0.49603134 0.13978910 0.90142678
0.45099774 0.43159747 0.15117957
0.49962769 0.62863854 0.18306416
0.37462237 0.27429733 0.29047222
0.55126934 0.51568538 0.44506870
0.14038636 0.34230035 0.47971665
0.49405317 0.43974211 0.65681245
0.36557588 0.30094998 0.55002988
0.42891531 0.42551169 0.88606214
0.24748230 0.68816122 0.94757502
0.62316857 0.71800664 0.00711525
0.39785012 0.80035227 0.13183872
0.31372089 0.82001579 0.45167929
0.34149654 0.61742588 0.49456392
0.32783394 0.57876784 0.73758229
0.40934425 0.77162758 0.80694734
0.68839507 0.94939604 0.00054297
0.84518349 0.21497701 0.08491435
0.69904961 0.04837754 0.20910266
0.89175682 0.14262336 0.29721421
0.75192696 0.97349027 0.46712650
0.81299601 0.17810777 0.52157997
0.53065327 -0.00892357 0.75509336
0.80602237 0.05545070 0.94862646
0.68776416 0.35304278 0.06625478
0.93166419 0.51241922 0.20883097
0.60128688 0.34688025 0.28984151
0.77083011 0.48998237 0.35814717
0.65858107 0.36253001 0.54590849
0.84276996 0.49995069 0.57295317
0.60978210 0.31325756 0.80977624
0.79915341 0.45117991 0.90570796
0.53519990 0.61066966 0.81935806
0.83367067 0.79875552 0.05083613
0.66450586 0.67369723 0.34836195
0.82480998 0.80088308 0.46579428
0.64024587 0.80661165 0.73471099
0.84406878 0.85065510 0.83390336
0.16447852 0.15771158 0.07650054
0.22701807 0.80899688 0.35036150
0.17226893 0.78152723 0.62088840
0.16100956 0.86481422 0.85921565
0.14466276 0.76643610 0.87296588
0.06906635 0.92977380 0.85491243
0.38660675 0.12466236 0.95204621
0.43371058 0.57168155 0.41776331
0.35251004 0.68518818 0.82937380
0.52081835 0.79159896 0.03585535
0.62988104 0.83234056 0.95476475
0.38616457 0.87352590 0.39360758
0.63883233 0.84677455 0.49179265
0.44652559 0.90184948 0.80297798
0.95059284 0.25102609 0.25355205
0.74420473 0.26770595 0.54538533
0.65670279 0.30633800 0.93726673
0.70255772 0.39820885 0.81458022
0.91121908 0.86353679 0.95646363
0.78440184 0.81155668 0.27384157
0.66832114 0.63045998 0.64808260
0.92304750 0.75182073 0.80749402
0.06376375 0.05732434 0.89413555
0.10491972 0.12006936 0.12357277
0.11283002 0.31175424 0.16416908
0.24093583 0.16513611 0.10173031
0.14226165 0.09168389 0.31189308
0.26952296 0.12667574 0.42276559
0.11323152 0.27177240 0.39905859
0.26740847 0.23815865 0.28075726
0.07033702 0.17902628 0.62626897
0.25003811 0.11685104 0.60826869
0.98430306 0.26468553 0.77379305
0.38101038 0.31331013 0.41233158
0.96679225 0.07479302 0.71949899
0.24040671 0.05845300 0.90891025
0.13334535 0.19930307 0.99685139
0.17424929 0.17550025 0.78190962
0.09525637 0.50222805 0.97189713
0.18268607 0.46612949 0.12366838
0.10660837 0.63958376 0.14612400
0.25747165 0.62393323 0.05984484
0.06129520 0.35712426 0.56223118
0.18855794 0.43880862 0.43447042
0.07735590 0.57228517 0.43044326
0.21181853 0.55417539 0.26895061
0.10433977 0.41509860 0.73862015
0.23609442 0.29722408 0.58200804
0.20317020 0.41897918 0.86038750
0.26543917 0.58640810 0.45225502
0.36953196 0.36906536 0.82338003
0.22340758 0.59138583 0.84891998
0.95299369 0.67667663 0.91871880
0.27865654 0.48609316 0.68591866
0.18148260 0.87641485 0.96407941
0.30054444 0.83889353 0.13556815
0.06383557 0.96210283 0.08651510
0.27776545 0.98344483 0.09018203
0.10080650 0.80221934 0.16608271
0.12498018 0.94466438 0.25745307
0.46807873 0.86165033 0.21831097
0.03316704 0.69360044 0.52147575
0.02771821 0.90663594 0.61185273
0.07534467 0.84065758 0.45102556
0.02710334 0.74081110 0.67959976
0.22498544 0.89507662 0.79213438
0.52952295 0.17074789 0.02021928
0.64086768 0.12229367 0.15595636
0.54591887 0.40999771 0.21833971
0.61231863 0.29613572 0.13784230
0.48540915 0.00633766 0.32686436
0.62390369 0.07683822 0.33409276
0.44071465 0.17907680 0.26372315
0.58309749 0.24203304 0.31789491
0.44147522 0.08930846 0.46633977
0.54198556 0.07270791 0.66915833
0.39948850 0.20318239 0.58990430
0.60281383 0.23894596 0.56147790
0.46868756 0.19799390 0.79163577
0.52087760 0.03570091 0.86919571
0.62201988 0.23793442 0.75920572
0.41766407 0.40182096 0.02357695
0.44579654 0.53342827 0.17323701
0.43049591 0.70343742 0.19006434
0.59928100 0.65015649 0.91162176
0.37743467 0.35720089 0.21841886
0.58036911 0.40612054 0.43305873
0.57168623 0.63791726 0.29552776
0.42263381 0.36592093 0.61382358
0.59824259 0.39915691 0.64612375
0.49322008 0.50005534 0.56428640
0.61573622 0.60732190 0.47794952
0.51710808 0.36830661 0.85236589
0.48901673 0.53441242 0.90478569
0.44835883 0.52510813 0.73153763
0.61646166 0.59155576 0.71278015
0.58108265 0.64482490 0.09541697
0.34693314 0.76030201 0.00407225
0.57173830 0.84438650 0.42874677
0.64428036 0.95907470 0.12303218
0.35596796 0.73593743 0.47322038
0.70361320 0.77714795 0.47229017
0.29414952 0.89291674 0.55817313
0.66550303 0.91705681 0.53137194
0.33830166 0.61890937 0.62873946
0.52024820 0.72701986 0.77527836
0.36166800 0.79580977 0.69029782
0.71176222 0.02638652 0.89188491
0.79434498 0.16595951 0.97976396
0.77990766 0.29239238 0.10050449
0.92713033 0.24362194 0.00906293
0.81051109 0.13503199 0.21108811
0.97357366 0.06188510 0.28145432
0.86655237 0.17231562 0.41753170
0.75671602 0.07064596 0.52463139
0.89076816 0.18336177 0.61531895
0.98011465 0.49260445 0.64287833
0.60032410 0.91431180 0.74173720
0.90879334 0.03131013 0.96870874
0.88164152 0.37596677 0.88312507
0.74318782 0.44279113 0.02039636
0.00452502 0.42101594 0.19740275
0.92051452 0.54378447 0.08460352
0.90903995 0.52326794 0.89014252
0.70442941 0.40553263 0.29794260
0.84280112 0.47493432 0.26622586
0.72813726 0.58750180 0.32539920
0.96575895 0.60253152 0.27182571
0.74819972 0.43923270 0.50422303
0.87746391 0.39338922 0.63942283
0.74592943 0.59264060 0.62584665
0.88174478 0.54147238 0.46202786
0.04144185 0.35446163 0.97985816
0.78088177 0.56860809 0.91133433
0.06354485 0.59259815 0.80394949
0.74126498 0.71985255 0.03541482
0.92583077 0.70944324 0.09866060
0.77540793 0.01565703 0.07535928
0.70048442 0.77194919 0.27001031
0.04004572 0.72845367 0.32250034
0.74279935 0.97778592 0.32919623
0.80542935 0.84742730 0.19059146
0.82682925 0.82032369 0.33120894
0.88312590 0.71496322 0.47403584
0.64886033 0.71341837 0.63150688
0.84196939 0.91366867 0.50736144
0.74937859 0.82774148 0.76061198
0.76982242 0.86806788 0.95885710
0.88736244 0.91872068 0.73759871
KC2P opt. all (VASP)
1
14.839191 -0.057500 0.040776
-0.057190 14.861813 -0.058337
0.034724 -0.049841 12.579380
Si C O
67 22 127
Direct configuration= 5
0.00784843 0.96714445 0.96600803
0.07515647 0.03921518 0.23275450
0.19772523 0.17814041 0.34333828
0.97302127 0.17642739 0.69191335
0.17692417 0.18665094 0.65317224
0.98240525 0.95790939 0.70171195
0.15078600 0.12209814 0.88964483
0.09597946 0.41855957 0.06886332
0.19724145 0.57057275 0.14691939
0.03326513 0.32582153 0.26377311
0.17659428 0.54219346 0.39422995
0.01860207 0.39169790 0.67296473
0.24810943 0.39052525 0.74338033
0.95744137 0.31639214 0.91682382
0.12858831 0.52166911 0.85094256
0.88423789 0.60128827 0.98213134
0.19226763 0.89994152 0.10790634
0.03396544 0.70492772 0.18203978
0.10761817 0.81356102 0.32852300
0.98296864 0.63543201 0.41888233
0.05944261 0.79590806 0.57409064
0.03152391 0.70400579 0.81631659
0.29288510 0.07474105 0.01995734
0.55478509 0.19356091 0.15010191
0.50577608 0.89983165 0.33368540
0.51605488 0.10828897 0.36302677
0.33510355 0.11169182 0.51811985
0.52977669 0.18755686 0.67626423
0.26328138 0.84679184 0.66944357
0.49586127 0.13906738 0.90163320
0.44754489 0.42759833 0.14814033
0.50177006 0.62708984 0.18488362
0.37446875 0.27320386 0.29208292
0.54480446 0.51709485 0.44644398
0.14306125 0.34531765 0.48179890
0.49523876 0.43615111 0.65740107
0.36528080 0.30171410 0.54519246
0.42950192 0.42552741 0.88726092
0.24799180 0.68797326 0.94865016
0.62093705 0.72138754 0.00847591
0.40173228 0.80202019 0.12980622
0.31189622 0.81988320 0.45165160
0.34338159 0.62234209 0.49596790
0.32815291 0.57857284 0.73624529
0.40887459 0.77752050 0.80495114
0.68508034 0.94654173 -0.00244839
0.84451345 0.21569604 0.08370145
0.69950670 0.04851866 0.20953179
0.89334687 0.14617815 0.29966797
0.75257617 0.97631016 0.46901945
0.81257174 0.17570495 0.52260906
0.52712582 -0.00934738 0.75341705
0.80981108 0.06064345 0.94024023
0.68818544 0.35407956 0.06637563
0.93079779 0.51131624 0.20622008
0.60251254 0.34947063 0.29226484
0.77092627 0.49057064 0.35691867
0.66209844 0.35805860 0.54642075
0.84354867 0.50081638 0.57649837
0.60927884 0.31706368 0.81494225
0.79733343 0.44923234 0.89825928
0.53646448 0.61124190 0.81884755
0.83584964 0.79788126 0.05249458
0.66543838 0.67423861 0.34760819
0.82809965 0.80229566 0.47253152
0.64135271 0.80651132 0.73996416
0.84428512 0.85026767 0.83090898
0.16382344 0.16768181 0.08275600
0.22822357 0.81035303 0.35441528
0.17325597 0.78475062 0.62164646
0.16155449 0.86658974 0.86018906
0.14715702 0.76795176 0.87252106
0.06397644 0.93090399 0.84623148
0.38666790 0.12305510 0.95078491
0.43470997 0.57229608 0.42102288
0.35107756 0.68627724 0.83222238
0.52023759 0.78956367 0.03824054
0.63097233 0.82887372 0.94457845
0.39169531 0.87396515 0.39103976
0.63609359 0.84305858 0.49904617
0.44714283 0.89787527 0.80181265
0.95113251 0.24685020 0.25791458
0.74403728 0.26957997 0.54476068
0.65629712 0.30700554 0.93995572
0.70342397 0.40063258 0.81456413
0.91291486 0.86459404 0.95610685
0.77839219 0.82161247 0.27282104
0.66631854 0.62953618 0.63828064
0.92132460 0.75268919 0.80497135
0.06273256 0.05697586 0.89688507
0.10354544 0.11573840 0.12823183
0.10939321 0.30866635 0.16894447
0.24551929 0.16054004 0.09872359
0.14396042 0.09218472 0.31045971
0.26905038 0.12678899 0.42103793
0.10710766 0.27139334 0.39404916
0.27110830 0.23692062 0.28273534
0.06983898 0.17743604 0.62937572
0.24970076 0.11794082 0.60724703
0.98409768 0.26737555 0.77781872
0.38074415 0.31232448 0.41506273
0.96816259 0.07204055 0.71830894
0.23817406 0.06123676 0.91088005
0.13287204 0.19613470 0.99122200
0.17426373 0.17580056 0.78029079
0.09762007 0.50136086 0.97130225
0.18245939 0.46670776 0.12143058
0.11143442 0.63994697 0.14825980
0.25755435 0.62592515 0.06040493
0.06453285 0.36046132 0.56196423
0.18653478 0.43826806 0.43757149
0.07951737 0.57334464 0.43332977
0.21051406 0.55406237 0.27146733
0.10660144 0.41464202 0.73820220
0.23284227 0.29960976 0.58175025
0.20440217 0.41784701 0.85715620
0.26454210 0.58509787 0.44986590
0.36355829 0.36888786 0.81940100
0.22237978 0.59105396 0.84820487
0.95302019 0.67355183 0.91996608
0.27994287 0.48404968 0.68948235
0.18211911 0.87600548 0.96829381
0.29848270 0.84245470 0.13127867
0.06381971 0.96253357 0.08526989
0.28022787 0.98480591 0.08678142
0.10081081 0.80090668 0.16803222
0.12611187 0.93715301 0.25942146
0.46806281 0.86032893 0.22013654
0.03214589 0.69205600 0.52084568
0.02876844 0.90568064 0.61377762
0.07666370 0.83766357 0.45146616
0.02581197 0.73634124 0.67972845
0.22519084 0.89252113 0.78795849
0.53091349 0.17016325 0.02054629
0.63723649 0.12490976 0.15616816
0.54441544 0.40860104 0.21436456
0.60832629 0.29361329 0.14101068
0.48700888 0.00449865 0.32712900
0.62249004 0.07602570 0.33284130
0.44036918 0.18253894 0.26623914
0.58137019 0.23743722 0.31578265
0.43871181 0.09094692 0.46984459
0.54288104 0.07393633 0.67413083
0.40113875 0.20533515 0.58747288
0.60499572 0.24307728 0.56441285
0.47076547 0.19623639 0.79447729
0.51788518 0.03673471 0.86723452
0.62028612 0.23378416 0.75610365
0.41847074 0.40240610 0.02426456
0.44719532 0.53231489 0.17407837
0.43293973 0.70497750 0.19092389
0.59773478 0.64950554 0.91234406
0.37927395 0.35895987 0.21751811
0.58257358 0.40424504 0.43065692
0.57176261 0.63782753 0.29184673
0.42358538 0.36534663 0.61192016
0.59877020 0.39667487 0.64343051
0.49450445 0.49923990 0.56112679
0.61211942 0.60531635 0.47861508
0.51833831 0.36976615 0.85636254
0.48812511 0.53144601 0.90307936
0.44462616 0.52686843 0.73498144
0.61696102 0.59323579 0.71546686
0.57833762 0.64512712 0.09693644
0.34409664 0.75874519 0.00456439
0.56976990 0.84514039 0.42701236
0.64641967 0.96245240 0.12431551
0.35398338 0.73190013 0.47337263
0.70332403 0.77638254 0.47082459
0.29480452 0.88764102 0.55522425
0.66808253 0.91868836 0.53000779
0.33837000 0.61740411 0.62324052
0.51808049 0.73047229 0.77558286
0.35927966 0.79776727 0.69222484
0.71280997 0.02602530 0.89658494
0.79542935 0.16322870 0.98029658
0.77744019 0.29422111 0.09493773
0.92628084 0.24627683 0.00666838
0.81241934 0.13516544 0.21253252
0.97388517 0.06472715 0.28052464
0.86598878 0.17307736 0.41770515
0.75872114 0.07483091 0.52307491
0.89028985 0.18240768 0.61369060
0.98124813 0.48874253 0.64152756
0.60077178 0.91409130 0.74515916
0.90794238 0.02970488 0.97178215
0.88225650 0.37961029 0.88437083
0.74349101 0.44135957 0.01743240
0.00222264 0.42110546 0.19861057
0.92152857 0.54463564 0.08616321
0.90915645 0.52358266 0.89233252
0.70450238 0.40705919 0.29945301
0.84393429 0.47719627 0.26531932
0.72717152 0.58628620 0.32262317
0.96569332 0.60168766 0.26921374
0.75239792 0.44018833 0.50878940
0.87885279 0.39510969 0.63853361
0.74815980 0.59062021 0.62730834
0.88017328 0.54021901 0.46080339
0.04085296 0.35634614 0.98081417
0.78004507 0.56502044 0.91113720
0.06054447 0.59505796 0.80256171
0.74273528 0.72272366 0.03570131
0.92329962 0.70987188 0.09440486
0.77562977 0.01612005 0.07113781
0.70011397 0.76917621 0.27183710
0.03959701 0.72430494 0.31905874
0.74197553 0.97718159 0.33266470
0.80749667 0.84384896 0.18697358
0.82962422 0.81839052 0.33723049
0.88636744 0.71298943 0.47295948
0.64721666 0.71649803 0.62991583
0.84163502 0.91344480 0.50438996
0.74933393 0.82877048 0.76286010
0.76829540 0.87032296 0.95935963
0.88987324 0.91763287 0.73851383
KC2P opt. all (VASP)
1
14.424718 -0.102013 0.084668
-0.101361 14.594503 -0.065890
0.071976 -0.056570 12.254998
Si C O
67 22 127
Direct configuration= 6
0.00310456 0.96133028 0.96741435
0.07894453 0.03702474 0.22850505
0.19757840 0.17930484 0.34663164
0.97641020 0.18013384 0.69469854
0.17774960 0.18846274 0.65508272
0.98654655 0.95519232 0.71377296
0.14790099 0.12651196 0.89217284
0.09798634 0.41967096 0.06693523
0.19230876 0.56738434 0.14591483
0.03261610 0.32488439 0.25186985
0.17207769 0.54206813 0.39249531
0.01250321 0.40194192 0.66649865
0.24741601 0.39440107 0.76026953
0.95629348 0.31588976 0.91767401
0.13168058 0.51636364 0.84815709
0.88492533 0.59768558 0.97516071
0.19385432 0.89910966 0.10398773
0.03083465 0.70648518 0.18352068
0.10436708 0.81415189 0.32023989
0.99161046 0.63781424 0.41930303
0.05696305 0.78576726 0.57091660
0.03606804 0.69950286 0.81428016
0.28974322 0.07449590 0.02096225
0.56299981 0.19909444 0.15088801
0.50654792 0.89988822 0.32869305
0.51784890 0.10514994 0.35934962
0.34185162 0.11811131 0.52044766
0.53809185 0.18883307 0.68195612
0.25762619 0.84784391 0.67756698
0.49228667 0.14003369 0.90265158
0.45214620 0.43064295 0.15155187
0.50298256 0.62950359 0.18293776
0.37337511 0.27401837 0.29099360
0.55217770 0.51833738 0.44753202
0.14262594 0.34278291 0.48011537
0.49268278 0.44476545 0.66099600
0.36293450 0.29822631 0.54764055
0.43411287 0.43029378 0.89445606
0.25321900 0.68905331 0.94149513
0.62656903 0.71209632 0.00692536
0.39929623 0.79685414 0.13045571
0.30331076 0.82531974 0.45245376
0.35653195 0.62518832 0.50203372
0.32855453 0.57786521 0.74490341
0.41911408 0.77656536 0.80534622
0.69175948 0.95210248 0.00677234
0.84585707 0.21188254 0.08541170
0.69894281 0.04458416 0.20803747
0.89722654 0.14315486 0.29231193
0.75177560 0.97541794 0.46078473
0.81063627 0.17599784 0.52714467
0.52945204 -0.01133173 0.75741667
0.80077908 0.05459670 0.96592553
0.69152307 0.34851761 0.06119167
0.93299413 0.51315393 0.20855761
0.60521620 0.34400962 0.29338863
0.76807625 0.48667817 0.36016090
0.65796239 0.36050303 0.54307804
0.84324739 0.49347948 0.57361799
0.61198866 0.32695038 0.81887468
0.79945436 0.45570597 0.91072310
0.53343792 0.60987885 0.81941013
0.83040221 0.79586740 0.05166958
0.66091068 0.67150823 0.34983482
0.82198844 0.80040111 0.46012066
0.63882335 0.80656432 0.73657551
0.84375616 0.84981683 0.83494562
0.15555233 0.14952238 0.07364346
0.22597852 0.80835914 0.34872615
0.17035181 0.77846724 0.61932921
0.15747972 0.86521191 0.85987904
0.14091155 0.76113712 0.87218220
0.07232622 0.92610354 0.85375545
0.38338603 0.12568429 0.95767732
0.43634855 0.56875782 0.41547912
0.34588305 0.67547109 0.83360073
0.51942921 0.79640079 0.03200214
0.62559585 0.83865115 0.96020981
0.39325508 0.87854406 0.38831690
0.63915247 0.84535793 0.48347914
0.44403073 0.90347237 0.80335569
0.94662096 0.25029894 0.24965952
0.73893975 0.27009695 0.54703470
0.65868883 0.30869759 0.93409227
0.70188221 0.39352521 0.81914385
0.91143196 0.86246671 0.95705719
0.76821994 0.80018059 0.25473598
0.67173750 0.62954582 0.66008176
0.92377094 0.75165919 0.81268511
0.06607771 0.05891772 0.89214540
0.10492241 0.12323248 0.12269865
0.11585643 0.31562602 0.16114058
0.24476108 0.16734284 0.10441775
0.14150020 0.09368131 0.31419301
0.26995560 0.12735487 0.42347747
0.11977823 0.26898820 0.39819804
0.26471342 0.24002504 0.27795442
0.07346380 0.18119800 0.62127065
0.25214284 0.11398897 0.60912048
0.98393599 0.26330955 0.77317349
0.38095936 0.31321034 0.41444075
0.96656638 0.07001066 0.72125713
0.23939008 0.05756210 0.90648784
0.13489378 0.20237979 0.99570920
0.17411122 0.17576488 0.78540214
0.09229270 0.50375381 0.97554030
0.18338814 0.46205564 0.12442100
0.10405996 0.63526962 0.14301972
0.25695726 0.62208886 0.05889069
0.05752276 0.35293493 0.56154939
0.18885859 0.43565457 0.43257913
0.07519730 0.56931225 0.42526537
0.21296378 0.55529414 0.27118293
0.10242651 0.41658275 0.73964551
0.23770770 0.29545201 0.57936759
0.20417983 0.42156736 0.86642750
0.24802881 0.58038010 0.44547163
0.36507092 0.36811453 0.81981085
0.22413081 0.59047803 0.84964628
0.95152661 0.68061811 0.91770199
0.27729280 0.48659411 0.68357786
0.18319904 0.87773982 0.96713712
0.29721926 0.83709528 0.14217895
0.06378771 0.96254973 0.08610967
0.27270845 0.98385696 0.09384058
0.10020608 0.80285148 0.16725784
0.12457517 0.94870524 0.25580757
0.46887146 0.86269210 0.21644021
0.03221905 0.69398169 0.51836652
0.02882233 0.90439946 0.60541226
0.07449666 0.84468958 0.44726247
0.02888235 0.74412635 0.68748042
0.22783499 0.89790361 0.79218222
0.52804087 0.17244221 0.02228226
0.64136777 0.12344108 0.15388953
0.54231095 0.41514215 0.21978149
0.61611351 0.29792231 0.13548422
0.48411723 0.00789879 0.32450772
0.62370787 0.07933321 0.33681524
0.44176575 0.17624902 0.26043842
0.58407732 0.24850600 0.31832878
0.44268779 0.08936723 0.46390231
0.54103856 0.07420577 0.66320940
0.39679400 0.20006222 0.59196762
0.59880326 0.23563603 0.55959652
0.46720703 0.19890702 0.78720290
0.52628273 0.03632802 0.87299565
0.62206368 0.22496019 0.74772586
0.41860194 0.40272903 0.02360502
0.44410129 0.53607009 0.17299663
0.42383489 0.70543134 0.18938124
0.60333575 0.65090844 0.91046242
0.37805073 0.35766737 0.21684868
0.57957383 0.40728668 0.43322312
0.57002495 0.63860161 0.29701533
0.42226780 0.36698150 0.61840851
0.59682270 0.40170408 0.65011908
0.49413370 0.50529432 0.55795344
0.61930814 0.60816710 0.47480808
0.51939977 0.36628115 0.84544955
0.48807457 0.53513956 0.90693434
0.45051395 0.52241828 0.72790527
0.61467077 0.58721236 0.71190555
0.58426377 0.64426809 0.09504924
0.34901363 0.75954022 0.00036989
0.57268957 0.84340962 0.42839089
0.63999037 0.95577067 0.12498483
0.36144525 0.72519972 0.47747201
0.70602834 0.77824366 0.47280642
0.29269926 0.89852714 0.55980466
0.66593198 0.92071343 0.53361351
0.33915263 0.62357288 0.62633375
0.52020413 0.72538430 0.77440203
0.36244325 0.79572064 0.68861395
0.71000392 0.02414072 0.88659425
0.79331105 0.16692707 0.97805245
0.77859842 0.29504265 0.10780390
0.93039357 0.24145856 0.00994642
0.80727370 0.13413811 0.20864289
0.97306164 0.05965012 0.28119059
0.86881673 0.17047998 0.41321900
0.75646388 0.06946642 0.52669610
0.89016017 0.18512637 0.61580244
0.97781226 0.50068356 0.64287153
0.60437213 0.90977811 0.73658943
0.91547789 0.03111024 0.96352266
0.87745667 0.37262467 0.88043840
0.74242024 0.44393821 0.02707854
0.00546081 0.42677502 0.19497635
0.91910017 0.54222704 0.08451869
0.90869341 0.52110658 0.88758050
0.70267439 0.40328705 0.29706562
0.84367934 0.47204773 0.26673924
0.73072675 0.58953682 0.32823401
0.96564577 0.60328394 0.27663441
0.74636392 0.44211067 0.49893485
0.87351250 0.39303498 0.63782442
0.74463941 0.59494605 0.62349303
0.88296554 0.54282880 0.46168565
0.04382011 0.35374887 0.97978524
0.78134212 0.57393764 0.91301743
0.06458691 0.59303177 0.80299191
0.74402498 0.71815358 0.03706068
0.92733967 0.71249466 0.10534318
0.77468841 0.01487611 0.07648183
0.69954995 0.77195010 0.27046715
0.03834884 0.73030524 0.32101032
0.74488247 0.97773841 0.32910296
0.80699647 0.85300316 0.17467838
0.84409130 0.82079977 0.35811564
0.87891937 0.71727800 0.47380070
0.65154226 0.71447440 0.63418230
0.84093266 0.90967110 0.50820704
0.74746972 0.82567995 0.75802995
0.77139911 0.86714194 0.95872681
0.88169496 0.91820139 0.73933481
KC2P opt. all (VASP)
1
14.604462 -0.082709 0.065633
-0.082206 14.710427 -0.062615
0.055821 -0.053652 12.395672
Si C O
67 22 127
Direct configuration= 7
0.00523071 0.96390427 0.96678232
0.07725253 0.03798777 0.23040356
0.19764617 0.17879003 0.34516499
0.97489639 0.17849158 0.69346311
0.17738108 0.18766100 0.65423306
0.98471686 0.95638357 0.70841149
0.14918500 0.12456617 0.89104144
0.09708717 0.41917779 0.06779647
0.19451269 0.56879957 0.14635493
0.03289296 0.32530198 0.25716789
0.17409089 0.54213023 0.39326016
0.01520244 0.39742802 0.66936404
0.24773988 0.39268640 0.75274889
0.95680730 0.31611303 0.91729382
0.13030503 0.51870297 0.84940370
0.88461541 0.59927729 0.97826594
0.19314297 0.89947573 0.10573497
0.03223103 0.70580142 0.18285587
0.10580699 0.81389747 0.32392169
0.98775214 0.63674997 0.41912914
0.05807958 0.79024989 0.57232854
0.03404452 0.70148556 0.81519546
0.29114648 0.07460834 0.02050986
0.55932811 0.19663899 0.15054982
0.50619762 0.89986333 0.33091667
0.51704852 0.10653455 0.36099040
0.33883485 0.11526630 0.51942051
0.53438699 0.18825645 0.67943552
0.26015734 0.84738531 0.67394124
0.49388133 0.13961172 0.90219212
0.45009314 0.42929111 0.15003979
0.50243598 0.62843639 0.18380523
0.37386063 0.27366046 0.29147649
0.54888771 0.51777804 0.44705933
0.14282167 0.34390332 0.48086486
0.49381544 0.44096391 0.65938893
0.36398899 0.29976931 0.54654799
0.43205758 0.42818067 0.89125919
0.25087699 0.68857069 0.94468844
0.62406736 0.71619199 0.00762758
0.40039098 0.79913885 0.13016417
0.30713457 0.82293070 0.45208103
0.35066815 0.62391147 0.49935409
0.32838650 0.57817511 0.74105006
0.41454754 0.77697271 0.80518734
0.68878275 0.94963518 0.00267690
0.84526490 0.21356438 0.08465371
0.69919807 0.04632287 0.20870294
0.89549117 0.14448631 0.29559376
0.75212432 0.97581503 0.46444944
0.81150470 0.17587014 0.52512237
0.52842165 -0.01045961 0.75564061
0.80484724 0.05727369 0.95447862
0.69003559 0.35097043 0.06350646
0.93201445 0.51233873 0.20752007
0.60401884 0.34641727 0.29289442
0.76935698 0.48840041 0.35871411
0.65980037 0.35943011 0.54455859
0.84338856 0.49672072 0.57490192
0.61077064 0.32257946 0.81712558
0.79851382 0.45284115 0.90517626
0.53479076 0.61048492 0.81915517
0.83283438 0.79676461 0.05202855
0.66293709 0.67271986 0.34883705
0.82470297 0.80124930 0.46563604
0.63994776 0.80654526 0.73807984
0.84399752 0.85001572 0.83314796
0.15925686 0.15755575 0.07769193
0.22697621 0.80924418 0.35125564
0.17165345 0.78124675 0.62035790
0.15929921 0.86582618 0.86001081
0.14370697 0.76415546 0.87232490
0.06861647 0.92821003 0.85042118
0.38485470 0.12452616 0.95460297
0.43561587 0.57031941 0.41795070
0.34821712 0.68025029 0.83298192
0.51977308 0.79338397 0.03477584
0.62799942 0.83433707 0.95323969
0.39254966 0.87652037 0.38953017
0.63776628 0.84434187 0.49041321
0.44541326 0.90100457 0.80266203
0.94861930 0.24878418 0.25332592
0.74121596 0.26987526 0.54601393
0.65761254 0.30794838 0.93670582
0.70258527 0.39666506 0.81710478
0.91209761 0.86340804 0.95663236
0.77276663 0.80966394 0.26277651
0.66934546 0.62952881 0.65038568
0.92269000 0.75210880 0.80925558
0.06457703 0.05805658 0.89426017
0.10429122 0.11992230 0.12516178
0.11295409 0.31254525 0.16462299
0.24509664 0.16433829 0.10187968
0.14260014 0.09302295 0.31252664
0.26955383 0.12710312 0.42239280
0.11413350 0.27003160 0.39637254
0.26755656 0.23866417 0.28007131
0.07183187 0.17953346 0.62488346
0.25106098 0.11573032 0.60829167
0.98400829 0.26510651 0.77524231
0.38086139 0.31281897 0.41471772
0.96728479 0.07090864 0.71994273
0.23884747 0.05918424 0.90844615
0.13398843 0.19961792 0.99371312
0.17418532 0.17577964 0.78312655
0.09467117 0.50270351 0.97364429
0.18298373 0.46410811 0.12309271
0.10735036 0.63734683 0.14534175
0.25722717 0.62378425 0.05956494
0.06066021 0.35626869 0.56172488
0.18781957 0.43680666 0.43480609
0.07712078 0.57110101 0.42884945
0.21186881 0.55474679 0.27131316
0.10428816 0.41573120 0.73899562
0.23553995 0.29728190 0.58043744
0.20428478 0.41992249 0.86229883
0.25539753 0.58248779 0.44740224
0.36439762 0.36845383 0.81963111
0.22335208 0.59072957 0.84900765
0.95218054 0.67750011 0.91870530
0.27846467 0.48547555 0.68620120
0.18271348 0.87697265 0.96765327
0.29780316 0.83946131 0.13732617
0.06380295 0.96254244 0.08573578
0.27607283 0.98428492 0.09068616
0.10047228 0.80199364 0.16760099
0.12524055 0.94360653 0.25741034
0.46850307 0.86164821 0.21808627
0.03218083 0.69313175 0.51946968
0.02879022 0.90496716 0.60913663
0.07544882 0.84159077 0.44912812
0.02751086 0.74068213 0.68403225
0.22665284 0.89552188 0.79030470
0.52932137 0.17143939 0.02150411
0.63952396 0.12408442 0.15491106
0.54324719 0.41225512 0.21736470
0.61262681 0.29600972 0.13795577
0.48539955 0.00640189 0.32566886
0.62316464 0.07786989 0.33504721
0.44114455 0.17902620 0.26302482
0.58285723 0.24361338 0.31719644
0.44090911 0.09006068 0.46655452
0.54184737 0.07409194 0.66806806
0.39874497 0.20239590 0.58996125
0.60157063 0.23893208 0.56173267
0.46878238 0.19773432 0.79043454
0.52254352 0.03649447 0.87044487
0.62127298 0.22885654 0.75146084
0.41854218 0.40258639 0.02389874
0.44547522 0.53441631 0.17347200
0.42789455 0.70524406 0.19005297
0.60083274 0.65028147 0.91130876
0.37859747 0.35824004 0.21714508
0.58091098 0.40594703 0.43207495
0.57080521 0.63826098 0.29471142
0.42286100 0.36625982 0.61551753
0.59769248 0.39948422 0.64713693
0.49428701 0.50262182 0.55936365
0.61609250 0.60689895 0.47651367
0.51891819 0.36782129 0.85031032
0.48809655 0.53350757 0.90521707
0.44788496 0.52437697 0.73106622
0.61569670 0.58987650 0.71348896
0.58161880 0.64463958 0.09589927
0.34681390 0.75918321 0.00224489
0.57139098 0.84416954 0.42778251
0.64286881 0.95873034 0.12467839
0.35813024 0.72814733 0.47566134
0.70482158 0.77741748 0.47192805
0.29362885 0.89372146 0.55775895
0.66689288 0.91982128 0.53200428
0.33879857 0.62084678 0.62495620
0.51926232 0.72762857 0.77493268
0.36103041 0.79662089 0.69022714
0.71124669 0.02497929 0.89103766
0.79424838 0.16529729 0.97904687
0.77809567 0.29467517 0.10207808
0.92856920 0.24357987 0.00849533
0.80956626 0.13459994 0.21036630
0.97343686 0.06189325 0.28089432
0.86755336 0.17162413 0.41522144
0.75748262 0.07183781 0.52508203
0.89021675 0.18392542 0.61486131
0.97933024 0.49541464 0.64226406
0.60276173 0.91167988 0.74041148
0.91210429 0.03048098 0.96721130
0.87960313 0.37571734 0.88218321
0.74290574 0.44279865 0.02278198
0.00400400 0.42426753 0.19659773
0.92018499 0.54329453 0.08524752
0.90889783 0.52220184 0.88969588
0.70349235 0.40495604 0.29812653
0.84380187 0.47432147 0.26610828
0.72914270 0.58809496 0.32574113
0.96567350 0.60257730 0.27333049
0.74904173 0.44127252 0.50331124
0.87589709 0.39395888 0.63813203
0.74619956 0.59304150 0.62518440
0.88171721 0.54167213 0.46129667
0.04249871 0.35489196 0.98024890
0.78075333 0.56999734 0.91217987
0.06278669 0.59392080 0.80280761
0.74345750 0.72016970 0.03645902
0.92554645 0.71132813 0.10047972
0.77511640 0.01542552 0.07410174
0.69979614 0.77072620 0.27107524
0.03889971 0.72765666 0.32013772
0.74358059 0.97748927 0.33069307
0.80719252 0.84896407 0.18014811
0.83765807 0.81971055 0.34884135
0.88223737 0.71539433 0.47341278
0.64962022 0.71536100 0.63229072
0.84125572 0.91133773 0.50650783
0.74830002 0.82704856 0.76017801
0.77001805 0.86854254 0.95901453
0.88534386 0.91796160 0.73895582
KC2P opt. all (VASP)
1
14.405769 -0.078994 0.085768
-0.077959 14.634107 -0.041579
0.072777 -0.036048 12.275534
Si C O
67 22 127
Direct configuration= 8
0.00013180 0.96083794 0.97064910
0.07505931 0.03640463 0.22592985
0.19704935 0.18111467 0.34993824
0.97589796 0.17753652 0.69332298
0.17978827 0.18829811 0.65577234
0.98957206 0.95753049 0.71931533
0.14964367 0.12679545 0.89175571
0.09562729 0.41583772 0.06418820
0.19166421 0.57157893 0.14455807
0.03470698 0.32412931 0.24577450
0.17117560 0.53823078 0.38794293
0.00719238 0.40547614 0.66428742
0.25145421 0.39485664 0.76230855
0.95951355 0.31063629 0.91828601
0.13328669 0.51204858 0.85031896
0.88510343 0.59629007 0.97354678
0.19442361 0.89790580 0.10267916
0.02628898 0.70760320 0.18105228
0.10862419 0.82194388 0.32014539
0.99016615 0.63980170 0.41995908
0.05857832 0.78883634 0.56665648
0.03898993 0.69975108 0.81151411
0.29301102 0.07454869 0.02382064
0.56591868 0.19873269 0.15001511
0.49967141 0.90055719 0.32863037
0.51803699 0.10531958 0.35925122
0.34477785 0.11983358 0.52152968
0.54346781 0.18796183 0.68030098
0.25853871 0.84694359 0.67943094
0.48906739 0.14046059 0.90156254
0.44959590 0.42746114 0.15008176
0.50482376 0.63088423 0.18379496
0.37133864 0.27107069 0.29178053
0.54994766 0.52256008 0.44845162
0.14609162 0.34767355 0.48432472
0.49236422 0.44518354 0.66289956
0.36129594 0.29802650 0.54532035
0.43788270 0.43154183 0.89994085
0.25771031 0.68900217 0.93842196
0.62953614 0.71345258 0.00746439
0.40142985 0.79587796 0.12614800
0.29956652 0.82435235 0.45519229
0.35401437 0.62372516 0.49917487
0.32770211 0.57756892 0.74778695
0.42256594 0.77942935 0.80442800
0.69022611 0.95080525 0.00804121
0.84490109 0.21124824 0.08723450
0.69935260 0.04092311 0.20993918
0.90215055 0.14516641 0.28993532
0.75454858 0.97764934 0.45880387
0.80957295 0.17191742 0.52897962
0.52770681 -0.01171070 0.75583296
0.80158027 0.05827529 0.97188161
0.69663940 0.34613483 0.05652525
0.93290392 0.51365989 0.20765140
0.60895034 0.34892067 0.29488569
0.76643509 0.48432205 0.36146222
0.65757042 0.35675155 0.54156276
0.84650966 0.48851477 0.57598988
0.61402679 0.32560970 0.81545496
0.79918663 0.45818529 0.90933956
0.53324276 0.60991729 0.81959727
0.83076840 0.79270799 0.05205572
0.65903134 0.66732063 0.35600231
0.82086510 0.80206118 0.47219488
0.63901820 0.80475656 0.73964587
0.84238598 0.84838104 0.83286466
0.16592560 0.15807254 0.06813377
0.22529243 0.80820388 0.34809672
0.17085880 0.77699665 0.61885335
0.15437172 0.86598185 0.86200887
0.13979136 0.75811263 0.87072942
0.07215465 0.92280454 0.84845761
0.38097443 0.12643226 0.96144038
0.43956635 0.56519255 0.41432093
0.34480143 0.67351040 0.83701960
0.52122326 0.80086006 0.02718747
0.61840341 0.83992954 0.96430252
0.39884440 0.88106924 0.38513001
0.64355473 0.84457227 0.48272231
0.44039665 0.90245833 0.80339645
0.94252668 0.24718893 0.24707138
0.73347534 0.27289965 0.54836200
0.66266866 0.31098831 0.93373198
0.70582592 0.39301328 0.82618821
0.91343793 0.86125898 0.95848456
0.78079508 0.80454289 0.25689076
0.67632806 0.63051107 0.66217143
0.92306658 0.75163285 0.81813128
0.06577322 0.05833842 0.89214231
0.08975631 0.11282930 0.13641103
0.11689440 0.31772918 0.16049706
0.24723864 0.16508680 0.10365883
0.14065738 0.09596693 0.31504682
0.27100778 0.12817815 0.42351571
0.12305520 0.26249015 0.39322613
0.26548602 0.24214737 0.27588210
0.07533373 0.18233325 0.61747270
0.25317656 0.11205509 0.61078071
0.98380960 0.26502440 0.77704409
0.38089657 0.31258632 0.41876834
0.96752107 0.06650888 0.72215838
0.23733762 0.05850039 0.90491399
0.13498936 0.20479482 0.98696798
0.17462421 0.17819214 0.78464496
0.09058699 0.50578572 0.97723334
0.18578792 0.45857459 0.12460038
0.10253234 0.63194147 0.14102994
0.25690880 0.62191330 0.05699994
0.05586043 0.35019175 0.55981224
0.18750788 0.43081125 0.43227907
0.07193542 0.56658910 0.42271937
0.21319234 0.55645621 0.27214753
0.10171454 0.41794685 0.74085371
0.23793245 0.29450128 0.57685409
0.20419396 0.42446300 0.87500564
0.25494161 0.58601813 0.45360409
0.35931209 0.36889952 0.81666132
0.22408475 0.58818047 0.84923398
0.94902401 0.68271188 0.91771377
0.27607097 0.48472528 0.68423775
0.18582815 0.87857397 0.97264268
0.29199810 0.83738222 0.14703037
0.06357744 0.96373853 0.08529026
0.26919541 0.98541914 0.09581221
0.10003244 0.80346909 0.16938063
0.12682679 0.94498823 0.25581396
0.46966505 0.86259250 0.21397974
0.03086769 0.69187393 0.51548037
0.02827136 0.90399422 0.60495411
0.07483184 0.84680836 0.44354461
0.03038362 0.74439157 0.69554565
0.23012979 0.89936011 0.79094262
0.52738416 0.17428259 0.02550143
0.64009859 0.12623614 0.15151828
0.54147887 0.41723487 0.22159628
0.61585544 0.29864996 0.13649994
0.48339054 0.00494283 0.32024537
0.62439371 0.08147186 0.33853515
0.44335427 0.17582832 0.25847518
0.58317419 0.24769556 0.31861429
0.44226914 0.09067138 0.46434598
0.54015433 0.07332577 0.66179730
0.39512020 0.19892333 0.59246530
0.59539175 0.23487599 0.55832408
0.46555106 0.19811445 0.78689614
0.53052364 0.03803580 0.87620246
0.62271417 0.22306630 0.74597893
0.42026384 0.40388614 0.02509205
0.44286278 0.53881009 0.17281030
0.42097352 0.70428393 0.19044526
0.60592192 0.64899493 0.90544443
0.37984627 0.36046844 0.21329680
0.58029520 0.40656862 0.43283965
0.56615030 0.63963519 0.29419641
0.42089254 0.36625778 0.62038041
0.59676999 0.40261007 0.65153123
0.49495839 0.50966093 0.55144567
0.62148863 0.60871381 0.47136562
0.51649885 0.36850428 0.84207908
0.48655351 0.53437599 0.90847013
0.45030809 0.52297177 0.72981942
0.60986365 0.58170671 0.71712189
0.58543038 0.64268566 0.09776806
0.35032180 0.75868969 -0.00267896
0.56897866 0.84212721 0.42346196
0.63732252 0.95507950 0.12974738
0.36264243 0.72709848 0.47766386
0.70546753 0.77827571 0.47143049
0.29109002 0.90092852 0.56098912
0.66558920 0.92246791 0.53436861
0.34004188 0.62588032 0.62710363
0.52035672 0.72528825 0.77316540
0.36234451 0.79709710 0.68886671
0.71050403 0.02151506 0.88748536
0.79214185 0.16502052 0.97716995
0.77855611 0.29681666 0.11267353
0.93391329 0.24027366 0.00962908
0.80556781 0.13288245 0.20679447
0.97305026 0.05825289 0.27951049
0.86898690 0.16911338 0.41260983
0.75709590 0.07175375 0.52824206
0.88970277 0.18655508 0.61598590
0.97570045 0.50809417 0.64164076
0.60764300 0.90668299 0.73254090
0.91682921 0.03180467 0.96051169
0.87214356 0.37191602 0.87850173
0.74212420 0.44537729 0.03251578
0.00602140 0.43163828 0.19341912
0.91786473 0.54171820 0.08465151
0.91007996 0.51715891 0.88472467
0.70160131 0.40207654 0.29712908
0.84526157 0.47012135 0.26680999
0.73346888 0.59079062 0.32858272
0.96524732 0.60392848 0.27974365
0.74653415 0.44562736 0.49565205
0.87010197 0.39251225 0.63571042
0.74626980 0.59537976 0.62230018
0.88277438 0.54295943 0.46125304
0.04568274 0.35347539 0.97907554
0.77959438 0.57815067 0.91537652
0.06401813 0.59407642 0.80090697
0.74670634 0.71735521 0.03906226
0.92815196 0.71559443 0.11021168
0.77427952 0.01367737 0.07770102
0.69259431 0.76660719 0.27075449
0.03464030 0.72761152 0.31806899
0.74587811 0.97762487 0.32770293
0.80671732 0.85231060 0.17092369
0.84060034 0.82218687 0.33586748
0.87915352 0.71380768 0.47514870
0.65278118 0.71850783 0.63741021
0.83829145 0.90714208 0.50802920
0.74612752 0.82361435 0.75758664
0.77193409 0.86861750 0.95934762
0.87935200 0.91813398 0.74096895
KC2P opt. all (VASP)
1
14.447809 -0.079780 0.081508
-0.078858 14.650255 -0.046030
0.069189 -0.039773 12.300953
Si C O
67 22 127
Direct configuration= 9
0.00122639 0.96149088 0.96981996
0.07552851 0.03674014 0.22688431
0.19717874 0.18062142 0.34891901
0.97568303 0.17773966 0.69335295
0.17927235 0.18816308 0.65544458
0.98853350 0.95728948 0.71698785
0.14954559 0.12632151 0.89160407
0.09593932 0.41654715 0.06495740
0.19227490 0.57098723 0.14494193
0.03431483 0.32437594 0.24820902
0.17179935 0.53905870 0.38907653
0.00890969 0.40376282 0.66537202
0.25066008 0.39439760 0.76026821
0.95893301 0.31180148 0.91807305
0.13264698 0.51346423 0.85012212
0.88499736 0.59692425 0.97455417
0.19414803 0.89823899 0.10333196
0.02756321 0.70721930 0.18143609
0.10801934 0.82023167 0.32095614
0.98964872 0.63915294 0.41978374
0.05846978 0.78913558 0.56786803
0.03792806 0.70011925 0.81230185
0.29261193 0.07456228 0.02311393
0.56450494 0.19828750 0.15013253
0.50107075 0.90040879 0.32911671
0.51782443 0.10557759 0.35962274
0.34350385 0.11886294 0.52108286
0.54152014 0.18802506 0.68011930
0.25888732 0.84703885 0.67825728
0.49009989 0.14027970 0.90169559
0.44970248 0.42785034 0.15007195
0.50431170 0.63036369 0.18379891
0.37187956 0.27162148 0.29171371
0.54972092 0.52154339 0.44815625
0.14539131 0.34687267 0.48358805
0.49267666 0.44428690 0.66215047
0.36187320 0.29839676 0.54558103
0.43663563 0.43082936 0.89808930
0.25624292 0.68890910 0.93976350
0.62836286 0.71403539 0.00750028
0.40120578 0.79657054 0.12700529
0.30119079 0.82405047 0.45452528
0.35329653 0.62376487 0.49921433
0.32785064 0.57769951 0.74634710
0.42084589 0.77890698 0.80459407
0.68991797 0.95055779 0.00689604
0.84497968 0.21174149 0.08668213
0.69931948 0.04207188 0.20967317
0.90072064 0.14502060 0.29114697
0.75402719 0.97725789 0.46001163
0.80998811 0.17275900 0.52815337
0.52786013 -0.01144459 0.75579115
0.80228565 0.05806650 0.96816250
0.69522076 0.34716181 0.05801753
0.93271323 0.51337897 0.20762414
0.60789316 0.34838892 0.29446295
0.76706235 0.48519004 0.36087253
0.65804783 0.35732041 0.54220106
0.84584001 0.49026046 0.57575564
0.61332806 0.32496491 0.81581418
0.79904369 0.45704973 0.90845221
0.53357490 0.61003807 0.81950204
0.83121135 0.79357071 0.05204770
0.65987072 0.66847063 0.35446803
0.82169010 0.80189000 0.47079242
0.63921791 0.80513735 0.73931029
0.84273150 0.84872858 0.83292401
0.16449265 0.15796049 0.07017857
0.22565273 0.80842428 0.34877065
0.17102863 0.77790019 0.61917299
0.15542922 0.86594905 0.86158022
0.14063053 0.75939731 0.87106670
0.07139488 0.92395386 0.84887650
0.38180866 0.12602842 0.95997878
0.43871773 0.56628221 0.41509607
0.34553480 0.67494477 0.83615325
0.52091062 0.79926814 0.02881199
0.62046500 0.83874250 0.96193735
0.39749324 0.88010089 0.38607408
0.64231109 0.84452156 0.48436773
0.44147301 0.90214912 0.80323821
0.94383186 0.24752641 0.24840489
0.73513652 0.27225669 0.54785856
0.66158349 0.31034121 0.93437031
0.70513296 0.39379237 0.82424735
0.91315079 0.86171658 0.95808855
0.77907112 0.80563091 0.25814940
0.67483338 0.63030538 0.65965624
0.92298809 0.75173632 0.81623489
0.06551609 0.05827799 0.89259534
0.09287667 0.11434015 0.13399966
0.11604839 0.31662574 0.16138190
0.24677967 0.16492813 0.10327976
0.14107493 0.09534134 0.31450870
0.27069625 0.12794984 0.42327671
0.12114022 0.26409368 0.39389896
0.26592926 0.24140540 0.27677764
0.07458079 0.18173605 0.61905835
0.25272320 0.11283747 0.61024837
0.98385269 0.26504231 0.77665902
0.38089007 0.31263682 0.41790283
0.96747073 0.06744522 0.72168350
0.23766053 0.05864489 0.90566786
0.13477318 0.20369211 0.98841135
0.17453060 0.17767943 0.78432157
0.09146417 0.50513091 0.97646612
0.18518650 0.45975199 0.12427730
0.10356441 0.63308985 0.14194748
0.25697632 0.62231057 0.05754719
0.05688918 0.35148357 0.56021695
0.18757376 0.43208575 0.43281672
0.07304586 0.56754699 0.42402558
0.21290874 0.55609290 0.27197036
0.10226720 0.41747598 0.74045656
0.23741816 0.29509188 0.57761958
0.20421700 0.42350047 0.87229234
0.25504122 0.58526881 0.45228012
0.36040221 0.36880379 0.81729413
0.22392751 0.58872272 0.84918498
0.94970113 0.68160303 0.91792633
0.27658387 0.48488427 0.68465610
0.18516142 0.87823476 0.97157837
0.29324573 0.83782662 0.14495412
0.06362576 0.96348401 0.08538579
0.27067205 0.98517893 0.09471487
0.10012733 0.80315571 0.16900077
0.12648619 0.94469402 0.25615611
0.46941478 0.86239068 0.21485790
0.03114826 0.69214040 0.51633178
0.02838151 0.90420008 0.60584719
0.07496301 0.84569722 0.44473921
0.02977061 0.74360562 0.69308812
0.22938434 0.89854406 0.79080898
0.52780090 0.17367880 0.02464768
0.63997456 0.12577767 0.15224415
0.54185956 0.41617673 0.22069331
0.61516264 0.29808817 0.13681312
0.48381999 0.00525172 0.32140287
0.62413118 0.08070669 0.33779167
0.44287891 0.17650741 0.25944691
0.58310679 0.24682770 0.31831293
0.44197686 0.09054099 0.46481857
0.54051582 0.07348708 0.66313619
0.39589819 0.19966239 0.59192771
0.59671604 0.23573758 0.55904862
0.46624329 0.19803259 0.78765109
0.52881345 0.03770973 0.87497580
0.62240328 0.22429649 0.74714864
0.41989492 0.40361006 0.02483819
0.44342323 0.53787532 0.17295229
0.42245817 0.70448797 0.19035855
0.60482867 0.64926728 0.90669880
0.37957751 0.35999357 0.21412027
0.58042752 0.40643658 0.43267626
0.56714874 0.63934260 0.29430523
0.42131605 0.36625936 0.61934070
0.59696919 0.40194631 0.65059314
0.49481269 0.50816184 0.55314017
0.62032989 0.60832673 0.47246817
0.51701570 0.36835686 0.84383710
0.48688539 0.53419204 0.90777484
0.44978791 0.52327042 0.73008620
0.61111537 0.58344501 0.71634062
0.58461316 0.64310185 0.09736948
0.34956802 0.75879356 -0.00162583
0.56949488 0.84256041 0.42438346
0.63851335 0.95585704 0.12866101
0.36167501 0.72732224 0.47723729
0.70532889 0.77809307 0.47153734
0.29163585 0.89939638 0.56030062
0.66586961 0.92190555 0.53386392
0.33977602 0.62481034 0.62664708
0.52012138 0.72578560 0.77354255
0.36206230 0.79699552 0.68915803
0.71066222 0.02225094 0.88824282
0.79259321 0.16507884 0.97757010
0.77846022 0.29636387 0.11041068
0.93276707 0.24097734 0.00938763
0.80642447 0.13324668 0.20755553
0.97313263 0.05902679 0.27980471
0.86867858 0.16964678 0.41316744
0.75717967 0.07177241 0.52756672
0.88981346 0.18599605 0.61574638
0.97647959 0.50539710 0.64177714
0.60659362 0.90774398 0.73422250
0.91581402 0.03152164 0.96194532
0.87374251 0.37272330 0.87928420
0.74229452 0.44483126 0.03043672
0.00558823 0.43006990 0.19410164
0.91836220 0.54205323 0.08477743
0.90982481 0.51823028 0.88578543
0.70200653 0.40268865 0.29734047
0.84494841 0.47101489 0.26665910
0.73254178 0.59021816 0.32797815
0.96534049 0.60364269 0.27837376
0.74707028 0.44469912 0.49728913
0.87134434 0.39281910 0.63622517
0.74625410 0.59488172 0.62291728
0.88254767 0.54268567 0.46126321
0.04499936 0.35377650 0.97932690
0.77984426 0.57641732 0.91469603
0.06375350 0.59404289 0.80131356
0.74600997 0.71795459 0.03850624
0.92759584 0.71468958 0.10813487
0.77445988 0.01405005 0.07693108
0.69413883 0.76748289 0.27081890
0.03555342 0.72762044 0.31850941
0.74538451 0.97759537 0.32834269
0.80681703 0.85159651 0.17289558
0.83996596 0.82165705 0.33864141
0.87981539 0.71414546 0.47477611
0.65210464 0.71783995 0.63631869
0.83892747 0.90803471 0.50770155
0.74659267 0.82434403 0.75813827
0.77152318 0.86860172 0.95927719
0.88063782 0.91809759 0.74053669
KC2P opt. all (VASP)
1
14.388872 -0.073542 0.100358
-0.072446 14.668655 0.003173
0.085261 0.001555 12.284382
Si C O
67 22 127
Direct configuration= 10
0.00036555 0.95905381 0.97285383
0.07320103 0.03569954 0.22604670
0.19581894 0.18203666 0.35225535
0.97691036 0.17441750 0.69208875
0.18339349 0.18677663 0.65504286
0.99204477 0.95526210 0.72213320
0.15069452 0.12476620 0.88966202
0.09691365 0.41578978 0.06472733
0.19168587 0.57089638 0.14224085
0.03309692 0.32235333 0.23901666
0.17490848 0.53703406 0.38868115
0.00196436 0.41146196 0.66140681
0.25614273 0.39607317 0.76768623
0.95812016 0.30912908 0.91398696
0.13136883 0.50998344 0.85263199
0.88541824 0.59322946 0.97044364
0.19397747 0.89581603 0.10342759
0.02370419 0.70771927 0.17929309
0.10892599 0.82803286 0.31598721
0.98524849 0.63967818 0.41495435
0.05926246 0.79258580 0.56395463
0.04260543 0.69875396 0.81096566
0.29362216 0.07061636 0.02592930
0.56631089 0.20130588 0.14943595
0.49841602 0.90058916 0.32640463
0.51647370 0.10586712 0.35875024
0.34495302 0.12008674 0.52166655
0.54425133 0.18438861 0.67483307
0.25940416 0.84589140 0.67903813
0.48572751 0.14111460 0.90165379
0.44839483 0.42916827 0.15074523
0.50337760 0.63198913 0.18464090
0.37107515 0.27056112 0.29074001
0.55209082 0.52627908 0.44265693
0.14579955 0.34377705 0.48804435
0.49263100 0.44343644 0.65811943
0.36113234 0.29868634 0.54730705
0.43869924 0.43026896 0.90144976
0.26029131 0.68858610 0.93838738
0.63288992 0.71317400 0.00730246
0.40047440 0.79612424 0.12051690
0.30163621 0.82510734 0.45719096
0.35144265 0.62097561 0.49660195
0.32533050 0.57697962 0.74690200
0.42222400 0.77942999 0.80428370
0.68625190 0.94732318 0.00745394
0.84425376 0.21255790 0.09030924
0.69803685 0.03958904 0.21223200
0.90447005 0.14472903 0.28917927
0.75670702 0.98040357 0.45904678
0.80822716 0.17139960 0.52789549
0.52754560 -0.01257540 0.75520224
0.80526772 0.06197607 0.96739317
0.70131041 0.34565734 0.05465921
0.93145053 0.51657464 0.20935926
0.60848403 0.35392729 0.29477922
0.76666288 0.48311444 0.36093176
0.65337581 0.35642550 0.54007647
0.85311376 0.48552315 0.57548283
0.61364588 0.32053764 0.80822407
0.79923501 0.46101449 0.90888295
0.53288234 0.60949013 0.81968976
0.83341009 0.79034453 0.05211480
0.65726869 0.66276016 0.36079105
0.82327198 0.80208660 0.47345705
0.63869171 0.80064273 0.74243373
0.83969455 0.84656242 0.83115727
0.15969699 0.15789572 0.07633883
0.22587205 0.80753447 0.34715382
0.17268768 0.77553282 0.61886785
0.15410584 0.86547367 0.86560752
0.14091004 0.75714890 0.87010135
0.06915240 0.92056414 0.84566941
0.38064002 0.12871993 0.96382445
0.44144921 0.56114005 0.41391439
0.34922829 0.67538812 0.83845648
0.52765294 0.80794432 0.01985996
0.60517962 0.83911287 0.97235103
0.39382001 0.87934490 0.38904577
0.64463968 0.84769279 0.47887738
0.43608664 0.90273124 0.80318668
0.94120921 0.24865439 0.24150355
0.73082019 0.27037930 0.54958838
0.66779520 0.31358411 0.92854758
0.71157469 0.39293616 0.83651035
0.91505947 0.85868211 0.96024132
0.78500623 0.80584830 0.25941064
0.67659951 0.63070181 0.66690913
0.92237929 0.75070187 0.82711598
0.06556442 0.05765639 0.89182534
0.09078125 0.11749551 0.12992241
0.11908919 0.31926473 0.15777092
0.24813454 0.16359566 0.10361615
0.13874018 0.09745176 0.31566606
0.27393838 0.12951875 0.42477361
0.12767542 0.25998198 0.39330488
0.26544578 0.24389193 0.27351639
0.07592170 0.18340578 0.61407005
0.25406227 0.11008216 0.61329985
0.98382212 0.26551997 0.78144743
0.38083506 0.31152641 0.41975094
0.96879701 0.06575884 0.72262090
0.23784803 0.05964826 0.90624239
0.13559698 0.20664364 0.98386527
0.17554394 0.18244297 0.78267442
0.08807246 0.50814501 0.97881493
0.18803644 0.45749106 0.12459616
0.09658201 0.63111907 0.13945283
0.25762016 0.62251379 0.05346763
0.05327385 0.34804114 0.55891774
0.18836519 0.43113695 0.42868254
0.07017638 0.56152235 0.41984180
0.21412935 0.55810738 0.27059798
0.09945789 0.41932054 0.74159905
0.23795908 0.29352349 0.57423985
0.20524705 0.42578869 0.88230251
0.25570593 0.58848814 0.45879761
0.35549756 0.37179155 0.81666991
0.22398769 0.58465072 0.84797439
0.94522616 0.68553653 0.91698348
0.27473208 0.48313115 0.68548116
0.18809535 0.87860921 0.97366204
0.28833870 0.83624366 0.15266947
0.06239678 0.96379024 0.08385982
0.26593158 0.98884643 0.09825489
0.09972903 0.80379730 0.17129231
0.12980366 0.93978479 0.25664229
0.47013176 0.86153188 0.20872408
0.03161066 0.69273423 0.51816331
0.02622140 0.90474265 0.60779926
0.07487478 0.84932894 0.44076283
0.03317776 0.74703055 0.69635270
0.23061879 0.90073712 0.79246504
0.52531633 0.17626401 0.02669133
0.64329360 0.12402575 0.15059945
0.54212816 0.41885820 0.22480252
0.61547428 0.30072404 0.13716498
0.48312913 0.00475408 0.31471475
0.62636915 0.08330842 0.34015959
0.44502813 0.17557590 0.25662831
0.58196971 0.24600247 0.31901895
0.44328921 0.09182632 0.46400390
0.53905533 0.07104405 0.66096264
0.39391242 0.20046928 0.59388816
0.59096780 0.23395028 0.55638313
0.46432650 0.19694495 0.78606539
0.53544701 0.03918599 0.87742455
0.62912361 0.22573478 0.75070421
0.42196242 0.40441653 0.02645003
0.44125480 0.53933913 0.17152077
0.41889137 0.70171570 0.19180441
0.61008685 0.64845329 0.90220243
0.37975167 0.35921030 0.21309892
0.58100844 0.40649013 0.43339968
0.56213864 0.64102701 0.29291305
0.41880195 0.36529355 0.62136538
0.59741075 0.40317254 0.65200110
0.49199189 0.51157892 0.55429542
0.62447838 0.61052533 0.46815368
0.51370723 0.37073184 0.83699570
0.48514482 0.53463966 0.91072072
0.44836781 0.52685787 0.73494647
0.60944381 0.57885237 0.71804504
0.58825019 0.64206920 0.09829490
0.35238075 0.75886973 -0.00499814
0.56903357 0.84056996 0.42081373
0.63551314 0.95509232 0.13537511
0.36379520 0.73369561 0.47639985
0.70415447 0.77829362 0.47069644
0.28870209 0.90293514 0.56250313
0.66474003 0.92188575 0.53232307
0.34135525 0.62723527 0.63122366
0.52170245 0.72513027 0.77133330
0.36342288 0.79884120 0.68998345
0.71310107 0.01885622 0.89267736
0.79092653 0.16531420 0.97809735
0.78236185 0.29576802 0.11892469
0.93618619 0.23660633 0.01170745
0.80516038 0.13125500 0.20542682
0.97129754 0.05591970 0.27819970
0.86819613 0.16708388 0.41362906
0.75715618 0.07210016 0.52979084
0.88943287 0.18809798 0.61700408
0.97273735 0.51568845 0.63983559
0.60823927 0.90713752 0.72767982
0.91362299 0.03454822 0.95786396
0.87045032 0.36673784 0.87875906
0.74245519 0.44794583 0.03742046
0.00889160 0.43378780 0.19177488
0.91581643 0.54245259 0.08310316
0.91169077 0.51329367 0.88210158
0.70441755 0.40289164 0.29764093
0.84606342 0.46742657 0.26818698
0.73741758 0.59067311 0.32868688
0.96328184 0.60309519 0.28129313
0.74613420 0.44879660 0.49269760
0.86716580 0.38968736 0.63420945
0.74788974 0.59598232 0.62233933
0.88196859 0.54223364 0.46223564
0.04681835 0.35144001 0.97559435
0.77746030 0.58269907 0.91864089
0.06499745 0.59275444 0.79948496
0.74836128 0.71576294 0.04092204
0.92846268 0.71929292 0.11535582
0.77277836 0.00996717 0.08625388
0.69410262 0.76479533 0.26989306
0.03308242 0.72889736 0.31587453
0.74724929 0.97765817 0.32483356
0.80523269 0.85050132 0.16708483
0.83699227 0.82120762 0.32466444
0.87731791 0.71234553 0.47649307
0.65436161 0.72014922 0.64290489
0.83541470 0.90586418 0.50765524
0.74669710 0.82063711 0.75850517
0.77312116 0.87055430 0.96044447
0.87980529 0.91971670 0.74173182
KC2P opt. all (VASP)
1
14.388975 -0.073553 0.100325
-0.072457 14.668623 0.003087
0.085233 0.001483 12.284411
Si C O
67 22 127
Direct configuration= 11
0.00036706 0.95905808 0.97284850
0.07320511 0.03570135 0.22604815
0.19582133 0.18203421 0.35224952
0.97690821 0.17442329 0.69209094
0.18338626 0.18677905 0.65504357
0.99203862 0.95526566 0.72212420
0.15069250 0.12476890 0.88966541
0.09691194 0.41579110 0.06472773
0.19168690 0.57089652 0.14224558
0.03309903 0.32235681 0.23903272
0.17490303 0.53703760 0.38868183
0.00197654 0.41144851 0.66141378
0.25613313 0.39607029 0.76767328
0.95812158 0.30913372 0.91399409
0.13137107 0.50998953 0.85262757
0.88541749 0.59323589 0.97045080
0.19397777 0.89582026 0.10342741
0.02371096 0.70771838 0.17929684
0.10892440 0.82801922 0.31599596
0.98525620 0.63967723 0.41496279
0.05926107 0.79257976 0.56396150
0.04259722 0.69875634 0.81096800
0.29362039 0.07062326 0.02592435
0.56630773 0.20130061 0.14943720
0.49842067 0.90058883 0.32640937
0.51647606 0.10586661 0.35875177
0.34495048 0.12008461 0.52166554
0.54424653 0.18439493 0.67484230
0.25940325 0.84589341 0.67903676
0.48573518 0.14111314 0.90165385
0.44839712 0.42916597 0.15074405
0.50337924 0.63198629 0.18463944
0.37107655 0.27056296 0.29074171
0.55208666 0.52627079 0.44266659
0.14579884 0.34378248 0.48803654
0.49263107 0.44343790 0.65812647
0.36113365 0.29868584 0.54730403
0.43869563 0.43026996 0.90144389
0.26028421 0.68858666 0.93838979
0.63288197 0.71317551 0.00730281
0.40047567 0.79612498 0.12052824
0.30163544 0.82510551 0.45718630
0.35144589 0.62098046 0.49660649
0.32533492 0.57698088 0.74690102
0.42222159 0.77942908 0.80428425
0.68625833 0.94732882 0.00745293
0.84425504 0.21255649 0.09030290
0.69803910 0.03959338 0.21222750
0.90446347 0.14472953 0.28918272
0.75670232 0.98039808 0.45904850
0.80823024 0.17140197 0.52789593
0.52754615 -0.01257343 0.75520326
0.80526249 0.06196925 0.96739456
0.70129972 0.34565995 0.05466509
0.93145275 0.51656907 0.20935624
0.60848300 0.35391763 0.29477871
0.76666358 0.48311806 0.36093164
0.65338400 0.35642705 0.54008017
0.85310100 0.48553142 0.57548330
0.61364530 0.32054533 0.80823731
0.79923468 0.46100758 0.90888223
0.53288355 0.60949109 0.81968943
0.83340623 0.79035016 0.05211466
0.65727327 0.66277015 0.36077994
0.82326921 0.80208627 0.47345240
0.63869263 0.80065059 0.74242823
0.83969987 0.84656619 0.83116034
0.15970541 0.15789586 0.07632804
0.22587166 0.80753602 0.34715664
0.17268477 0.77553695 0.61886837
0.15410817 0.86547451 0.86560046
0.14090955 0.75715281 0.87010302
0.06915633 0.92057004 0.84567499
0.38064208 0.12871526 0.96381774
0.44144442 0.56114901 0.41391643
0.34922182 0.67538736 0.83845246
0.52764111 0.80792915 0.01987570
0.60520645 0.83911227 0.97233277
0.39382646 0.87934623 0.38904056
0.64463559 0.84768723 0.47888701
0.43609609 0.90273022 0.80318675
0.94121380 0.24865239 0.24151562
0.73082776 0.27038258 0.54958533
0.66778429 0.31357842 0.92855781
0.71156341 0.39293772 0.83648891
0.91505612 0.85868741 0.96023754
0.78499582 0.80584794 0.25940845
0.67659642 0.63070116 0.66689645
0.92238038 0.75070373 0.82709694
0.06556434 0.05765747 0.89182668
0.09078492 0.11748998 0.12992956
0.11908386 0.31926011 0.15777726
0.24813216 0.16359799 0.10361556
0.13874428 0.09744808 0.31566404
0.27393269 0.12951602 0.42477102
0.12766395 0.25998916 0.39330591
0.26544662 0.24388758 0.27352211
0.07591934 0.18340284 0.61407879
0.25405993 0.11008699 0.61329449
0.98382219 0.26551916 0.78143905
0.38083516 0.31152836 0.41974770
0.96879468 0.06576179 0.72261925
0.23784770 0.05964651 0.90624140
0.13559553 0.20663847 0.98387325
0.17554216 0.18243465 0.78267733
0.08807842 0.50813976 0.97881083
0.18803144 0.45749501 0.12459559
0.09659425 0.63112249 0.13945717
0.25761902 0.62251341 0.05347477
0.05328019 0.34804714 0.55891998
0.18836379 0.43113859 0.42868977
0.07018140 0.56153284 0.41984907
0.21412721 0.55810386 0.27060039
0.09946282 0.41931733 0.74159706
0.23795813 0.29352621 0.57424576
0.20524527 0.42578475 0.88228502
0.25570478 0.58848255 0.45878624
0.35550617 0.37178633 0.81667101
0.22398758 0.58465782 0.84797648
0.94523401 0.68552966 0.91698514
0.27473533 0.48313422 0.68547970
0.18809021 0.87860857 0.97365840
0.28834733 0.83624646 0.15265595
0.06239893 0.96378970 0.08386249
0.26593991 0.98884004 0.09824871
0.09972973 0.80379619 0.17128831
0.12979784 0.93979336 0.25664141
0.47013049 0.86153335 0.20873481
0.03160985 0.69273321 0.51816011
0.02622519 0.90474171 0.60779585
0.07487493 0.84932258 0.44076982
0.03317180 0.74702459 0.69634702
0.23061663 0.90073330 0.79246217
0.52532069 0.17625951 0.02668777
0.64328777 0.12402880 0.15060232
0.54212770 0.41885354 0.22479535
0.61547374 0.30071944 0.13716439
0.48313033 0.00475492 0.31472644
0.62636523 0.08330390 0.34015547
0.44502435 0.17557751 0.25663324
0.58197170 0.24600391 0.31901771
0.44328691 0.09182408 0.46400534
0.53905788 0.07104830 0.66096642
0.39391591 0.20046788 0.59388473
0.59097788 0.23395338 0.55638776
0.46432986 0.19694683 0.78606816
0.53543538 0.03918343 0.87742029
0.62911183 0.22573229 0.75069802
0.42195879 0.40441513 0.02644722
0.44125860 0.53933657 0.17152328
0.41889762 0.70172054 0.19180185
0.61007762 0.64845470 0.90221030
0.37975136 0.35921166 0.21310071
0.58100742 0.40649004 0.43339841
0.56214742 0.64102406 0.29291549
0.41880636 0.36529524 0.62136183
0.59740998 0.40317040 0.65199865
0.49199685 0.51157296 0.55429342
0.62447110 0.61052147 0.46816126
0.51371303 0.37072766 0.83700768
0.48514788 0.53463889 0.91071557
0.44837031 0.52685163 0.73493799
0.60944674 0.57886039 0.71804202
0.58824381 0.64207101 0.09829329
0.35237581 0.75886959 -0.00499223
0.56903437 0.84057342 0.42081996
0.63551841 0.95509368 0.13536335
0.36379148 0.73368449 0.47640136
0.70415653 0.77829327 0.47069790
0.28870725 0.90292897 0.56249930
0.66474200 0.92188577 0.53232577
0.34135249 0.62723106 0.63121568
0.52169967 0.72513141 0.77133716
0.36342050 0.79883798 0.68998202
0.71309679 0.01886217 0.89266958
0.79092946 0.16531379 0.97809642
0.78235502 0.29576910 0.11890980
0.93618019 0.23661397 0.01170337
0.80516259 0.13125846 0.20543053
0.97130075 0.05592511 0.27820248
0.86819698 0.16708836 0.41362824
0.75715622 0.07209960 0.52978696
0.88943354 0.18809432 0.61700190
0.97274392 0.51567048 0.63983905
0.60823637 0.90713855 0.72769127
0.91362682 0.03454292 0.95787112
0.87045609 0.36674828 0.87875992
0.74245493 0.44794044 0.03740826
0.00888580 0.43378131 0.19177899
0.91582090 0.54245189 0.08310609
0.91168748 0.51330226 0.88210799
0.70441332 0.40289129 0.29764042
0.84606146 0.46743284 0.26818429
0.73740903 0.59067232 0.32868566
0.96328545 0.60309615 0.28128801
0.74613583 0.44878943 0.49270565
0.86717312 0.38969281 0.63421294
0.74788687 0.59598040 0.62234036
0.88196961 0.54223444 0.46223394
0.04681515 0.35144407 0.97560086
0.77746449 0.58268813 0.91863403
0.06499526 0.59275668 0.79948816
0.74835716 0.71576677 0.04091780
0.92846118 0.71928493 0.11534323
0.77278132 0.00997433 0.08623754
0.69410268 0.76480001 0.26989466
0.03308675 0.72889512 0.31587914
0.74724601 0.97765805 0.32483970
0.80523546 0.85050320 0.16709499
0.83699746 0.82120833 0.32468888
0.87732229 0.71234867 0.47649005
0.65435767 0.72014523 0.64289339
0.83542086 0.90586797 0.50765530
0.74669691 0.82064358 0.75850450
0.77311836 0.87055090 0.96044244
0.87980675 0.91971388 0.74172974
KC2P opt. all (VASP)
1
14.360335 -0.074909 0.137022
-0.074060 14.671885 0.058853
0.116742 0.048334 12.268634
Si C O
67 22 127
Direct configuration= 12
-0.00085649 0.95827982 0.97220764
0.07384661 0.03399134 0.22706451
0.19820171 0.18103264 0.35218462
0.97903563 0.17271844 0.69198037
0.18542735 0.18460528 0.65248213
0.99356694 0.95178361 0.72416368
0.15156646 0.12453735 0.88731404
0.09818754 0.41574433 0.06415229
0.19061400 0.56969053 0.13863258
0.02981547 0.32113210 0.22985949
0.17840686 0.53778005 0.39134754
-0.00208138 0.41806949 0.65873635
0.25842328 0.39906267 0.77629356
0.95715104 0.30604925 0.91013080
0.12718681 0.50844120 0.85534960
0.88506639 0.58811694 0.96417198
0.19371733 0.89257451 0.10646907
0.02387368 0.70840714 0.17967433
0.10817251 0.83382502 0.31003680
0.98218965 0.63934336 0.41215193
0.06096326 0.79765724 0.56134710
0.04704016 0.69716052 0.81018668
0.29372615 0.06895809 0.02619663
0.56830580 0.20192017 0.14995440
0.49491103 0.89890800 0.32178649
0.51537363 0.10618517 0.35599117
0.34470557 0.11912224 0.52251315
0.54720501 0.18135107 0.67169820
0.25998708 0.84576929 0.67920699
0.48408978 0.14091160 0.90202394
0.44797709 0.43266191 0.15381884
0.50062684 0.63209595 0.18303471
0.37204836 0.27026299 0.28981913
0.55274912 0.52875134 0.43955771
0.14620957 0.33988917 0.48967745
0.49027072 0.44416114 0.65514850
0.36090537 0.29973513 0.54890511
0.43877474 0.42917891 0.90087782
0.26148791 0.68800066 0.93937270
0.63834496 0.70832704 0.00756134
0.39758282 0.79534151 0.11595772
0.30254404 0.82671006 0.45993189
0.35312563 0.62298081 0.49653748
0.32212955 0.57699705 0.74665652
0.42008834 0.77879840 0.80428332
0.68379295 0.94472946 0.00959056
0.84585126 0.21214762 0.09325431
0.69686218 0.03872606 0.21331848
0.90405258 0.14534996 0.28911365
0.75808265 0.98378665 0.45816898
0.80811183 0.17330906 0.52656916
0.52742459 -0.01457056 0.75658289
0.80654884 0.06094337 0.96658901
0.70721475 0.34545648 0.05437965
0.92946688 0.51836911 0.20983953
0.60584471 0.35491579 0.29542206
0.76860412 0.48295352 0.35938051
0.64878142 0.35665635 0.53768393
0.86170246 0.48587725 0.57242973
0.61537518 0.32108027 0.80399476
0.80062515 0.46435904 0.90931863
0.53121594 0.60767587 0.82008381
0.83797281 0.78887582 0.05375774
0.65758228 0.65995939 0.35825088
0.82591472 0.80055052 0.47151039
0.63669125 0.79732100 0.74499054
0.83737366 0.84518866 0.83025500
0.15414166 0.16107637 0.08274344
0.22798858 0.80673038 0.34764670
0.17465074 0.77409067 0.61869809
0.15517657 0.86400321 0.86950292
0.14490198 0.75751725 0.87092873
0.06474093 0.91799500 0.84489392
0.37972913 0.13162302 0.96703398
0.44070235 0.55675895 0.41422607
0.35660424 0.67738931 0.83798989
0.53432307 0.81641622 0.01253325
0.58957393 0.83899736 0.98187337
0.38848347 0.87755920 0.39354837
0.64393248 0.85138373 0.47193867
0.43080679 0.90404046 0.80269522
0.93987318 0.25027771 0.23430941
0.72732514 0.26621720 0.55081083
0.67546648 0.31960289 0.91907251
0.71254512 0.38802368 0.84954255
0.91731851 0.85507069 0.96150706
0.77365566 0.80373218 0.24334794
0.67785809 0.62873663 0.67015477
0.92186314 0.74914315 0.84057209
0.06508686 0.05629772 0.89148342
0.09250667 0.12305320 0.12236773
0.12180283 0.31998776 0.15411451
0.24482151 0.16048534 0.10275853
0.13531370 0.09785659 0.31461654
0.27663343 0.13204586 0.42469055
0.13095321 0.26106144 0.39777414
0.26402352 0.24433631 0.27198235
0.07787814 0.18427403 0.61111533
0.25619117 0.10686196 0.61601926
0.98399106 0.26318602 0.78497263
0.38072939 0.30958545 0.41948739
0.97105830 0.06479523 0.72271656
0.24075451 0.06055810 0.90932213
0.13770504 0.20526556 0.98363192
0.17680405 0.18798328 0.78152635
0.08479215 0.51073621 0.98135551
0.19131978 0.45843235 0.12387532
0.09047478 0.62918885 0.13739415
0.25799510 0.62324817 0.04984632
0.04898485 0.34745500 0.55927798
0.18887759 0.42831877 0.42604173
0.06887528 0.55591031 0.41615561
0.21575757 0.56095459 0.26829887
0.09494764 0.42146695 0.74201466
0.23724852 0.29222273 0.57162640
0.20722516 0.42541285 0.88852748
0.25068646 0.58907701 0.46229758
0.35458375 0.37505050 0.81992365
0.22515330 0.58066828 0.84545746
0.93990963 0.68825201 0.91592771
0.27313855 0.48107967 0.68710169
0.19046460 0.87849694 0.97284135
0.28485574 0.83446282 0.15881555
0.06127272 0.96436269 0.08454905
0.26052231 0.98964856 0.10406520
0.09936762 0.80410465 0.17219221
0.13231356 0.93641621 0.25697105
0.47072113 0.85968342 0.20117655
0.03131328 0.69246702 0.51869552
0.02360461 0.90552999 0.61185694
0.07460755 0.85282400 0.43771366
0.03715802 0.75150591 0.69444090
0.23027153 0.90126908 0.79415036
0.52181188 0.17877579 0.02665148
0.64485430 0.12340861 0.14917426
0.54142358 0.42215119 0.22763896
0.61571686 0.30465000 0.13698500
0.48347941 0.00671266 0.30754590
0.62784249 0.08512254 0.34285967
0.44657901 0.17578005 0.25474947
0.58117758 0.24725264 0.31834595
0.44467867 0.09336408 0.46426737
0.53787874 0.06803199 0.66033614
0.39296938 0.20279230 0.59601199
0.58514353 0.23298582 0.55485075
0.46470413 0.19518645 0.78363420
0.54072326 0.04085974 0.87666410
0.63344063 0.22377210 0.75063746
0.42407506 0.40427426 0.02821428
0.43944614 0.53917978 0.16935740
0.41578543 0.70139189 0.19123620
0.61593277 0.64994911 0.90004441
0.37964296 0.35701972 0.21345133
0.58182399 0.40713063 0.43460263
0.55979695 0.64293581 0.29509053
0.41672586 0.36495615 0.62300039
0.59910551 0.40255511 0.65144919
0.49043483 0.51452342 0.55420609
0.62663734 0.61117201 0.46931506
0.51353349 0.37191282 0.82858768
0.48391806 0.53533984 0.91468149
0.44673655 0.52919173 0.73935507
0.61142704 0.57728555 0.71783039
0.59089900 0.64282742 0.09814407
0.35580099 0.76047619 -0.00626846
0.57087737 0.83912219 0.41851412
0.63260011 0.95423622 0.14114106
0.36550456 0.73683419 0.47608699
0.70293798 0.77931221 0.47061253
0.28515247 0.90440241 0.56411871
0.66391356 0.92109245 0.52785997
0.34329994 0.62922387 0.63191379
0.52402594 0.72610533 0.76930920
0.36561065 0.80150365 0.69148968
0.71650600 0.01544120 0.90059825
0.78900929 0.16891845 0.98079083
0.78510718 0.29669684 0.12641171
0.93823934 0.23204727 0.01421661
0.80757819 0.13006525 0.20524318
0.96906619 0.05195256 0.27640914
0.86751250 0.16383731 0.41399324
0.75667340 0.07122273 0.53208170
0.88816891 0.18981493 0.61760304
0.96695497 0.52322307 0.63662969
0.60874534 0.90655696 0.72212981
0.91173768 0.03622446 0.95481529
0.86739298 0.36110137 0.88016006
0.74355659 0.45088273 0.04277078
0.01240655 0.43618181 0.18982297
0.91315125 0.54430759 0.08263395
0.91311931 0.50917492 0.87988344
0.70867633 0.40422054 0.29826115
0.84821732 0.46409505 0.26991843
0.74166202 0.59034963 0.32838371
0.95938180 0.60232845 0.28230620
0.74551893 0.45145269 0.49135493
0.86614168 0.38475018 0.63363251
0.74724021 0.59822738 0.62535051
0.88137941 0.54132882 0.46294961
0.04805447 0.34989995 0.97114080
0.77580316 0.58710558 0.92329674
0.06582474 0.59092440 0.79794238
0.74875167 0.71426694 0.04238802
0.92605602 0.72450696 0.11983570
0.77201618 0.00690721 0.09067666
0.69828976 0.76236933 0.26963608
0.03136957 0.73174324 0.31360838
0.74965266 0.97742374 0.32370144
0.80289052 0.84714937 0.16165440
0.84643488 0.82254899 0.33461920
0.87486575 0.71086139 0.47735941
0.65650297 0.71982774 0.64997872
0.83245160 0.90580084 0.50663058
0.74700736 0.81636293 0.76078449
0.77392437 0.87208348 0.96151836
0.88143648 0.92138171 0.74356088
KC2P opt. all (VASP)
1
14.374637 -0.074232 0.118696
-0.073259 14.670256 0.031004
0.101006 0.024937 12.276513
Si C O
67 22 127
Direct configuration= 13
-0.00024488 0.95866744 0.97252450
0.07352686 0.03484672 0.22655336
0.19701057 0.18153247 0.35221838
0.97797107 0.17356936 0.69203499
0.18440331 0.18568640 0.65376113
0.99280468 0.95352535 0.72313822
0.15112654 0.12464914 0.88849065
0.09754860 0.41576668 0.06444185
0.19114696 0.57028694 0.14043492
0.03144848 0.32172907 0.23443889
0.17665644 0.53741342 0.39002150
-0.00005425 0.41475964 0.66008414
0.25728663 0.39758229 0.77199319
0.95763264 0.30758316 0.91205420
0.12928375 0.50921886 0.85397862
0.88523549 0.59066274 0.96729959
0.19385127 0.89419997 0.10494031
0.02379262 0.70806385 0.17948737
0.10854171 0.83091674 0.31302876
0.98372106 0.63950573 0.41355214
0.06010820 0.79511782 0.56266853
0.04481616 0.69795580 0.81058045
0.29367365 0.06978992 0.02605685
0.56730649 0.20161155 0.14970018
0.49666225 0.89974001 0.32408908
0.51592220 0.10602176 0.35737068
0.34482914 0.11960411 0.52208675
0.54572132 0.18286563 0.67326796
0.25969513 0.84583150 0.67912246
0.48491356 0.14101291 0.90183594
0.44819043 0.43092137 0.15228858
0.50200236 0.63203878 0.18383327
0.37156106 0.27041123 0.29028125
0.55241399 0.52750781 0.44111895
0.14600615 0.34183567 0.48884868
0.49144848 0.44379539 0.65663574
0.36102130 0.29921381 0.54810652
0.43873461 0.42972275 0.90115853
0.26088671 0.68829475 0.93888167
0.63561192 0.71074794 0.00742928
0.39902540 0.79572553 0.11823710
0.30209230 0.82591327 0.45856395
0.35228486 0.62198185 0.49657906
0.32373325 0.57698876 0.74677399
0.42115586 0.77911341 0.80427914
0.68502919 0.94603086 0.00851202
0.84505581 0.21235641 0.09177992
0.69745239 0.03916092 0.21276919
0.90425807 0.14504010 0.28914897
0.75739071 0.98209329 0.45861856
0.80816947 0.17235475 0.52723677
0.52748710 -0.01357120 0.75588828
0.80590433 0.06145422 0.96699143
0.70425456 0.34555728 0.05453083
0.93046101 0.51747125 0.20959896
0.60716555 0.35441860 0.29509865
0.76763136 0.48303308 0.36015871
0.65108188 0.35653828 0.53887577
0.85739486 0.48569920 0.57397042
0.61450480 0.32080628 0.80612009
0.79992960 0.46268631 0.90911011
0.53205099 0.60858292 0.81987997
0.83568962 0.78961432 0.05293964
0.65742505 0.66135870 0.35950963
0.82458886 0.80131404 0.47248200
0.63769583 0.79898765 0.74369867
0.83853679 0.84587513 0.83070109
0.15693265 0.15949897 0.07953423
0.22692987 0.80713329 0.34740300
0.17366688 0.77481240 0.61878292
0.15464638 0.86474401 0.86754975
0.14290505 0.75733639 0.87052267
0.06694973 0.91927969 0.84527201
0.38018933 0.13017641 0.96543091
0.44107435 0.55895140 0.41406015
0.35290940 0.67638860 0.83823686
0.53097063 0.81216657 0.01623420
0.59740706 0.83907090 0.97707875
0.39116224 0.87845897 0.39128212
0.64427634 0.84952701 0.47542055
0.43345292 0.90338578 0.80293603
0.94053591 0.24945473 0.23791458
0.72907952 0.26829910 0.55018328
0.67161134 0.31657930 0.92384092
0.71206871 0.39049807 0.84300533
0.91618809 0.85687839 0.96086742
0.77931263 0.80476346 0.25135721
0.67723051 0.62972265 0.66852287
0.92213703 0.74994396 0.83382945
0.06532551 0.05697611 0.89165126
0.09163630 0.12026333 0.12616428
0.12043813 0.31961843 0.15595184
0.24647744 0.16203826 0.10317504
0.13702917 0.09765114 0.31513611
0.27528170 0.13078246 0.42474060
0.12931214 0.26053303 0.39554716
0.26473390 0.24410988 0.27275119
0.07689460 0.18383420 0.61260215
0.25512796 0.10847643 0.61465261
0.98391065 0.26435659 0.78320060
0.38078217 0.31055511 0.41961299
0.96992576 0.06527785 0.72266911
0.23930329 0.06010772 0.90778804
0.13664927 0.20595053 0.98375266
0.17617092 0.18521099 0.78211640
0.08643923 0.50944409 0.98008398
0.18967342 0.45796300 0.12424258
0.09353482 0.63015133 0.13841217
0.25780283 0.62287548 0.05166298
0.05113468 0.34775146 0.55909115
0.18861775 0.42972240 0.42736027
0.06952518 0.55871174 0.41798781
0.21493897 0.55952747 0.26945868
0.09720735 0.42039459 0.74180392
0.23760080 0.29286939 0.57293219
0.20624137 0.42560843 0.88540804
0.25320149 0.58878612 0.46053551
0.35504869 0.37342600 0.81830317
0.22456747 0.58265611 0.84670981
0.94257258 0.68689138 0.91645465
0.27393953 0.48210817 0.68628354
0.18927555 0.87855123 0.97325324
0.28660990 0.83536344 0.15572611
0.06183700 0.96407777 0.08420533
0.26323968 0.98925450 0.10115031
0.09954980 0.80395211 0.17174037
0.13105531 0.93810277 0.25680234
0.47041732 0.86059493 0.20495278
0.03146230 0.69260080 0.51842674
0.02492040 0.90514306 0.60982402
0.07473770 0.85107090 0.43924945
0.03516086 0.74926516 0.69541024
0.23044605 0.90100430 0.79330687
0.52356747 0.17751958 0.02667006
0.64406887 0.12371589 0.14988932
0.54177883 0.42050930 0.22622342
0.61559471 0.30268721 0.13708400
0.48329662 0.00572365 0.31114154
0.62710613 0.08421876 0.34151378
0.44579896 0.17567582 0.25569426
0.58157412 0.24662813 0.31868350
0.44398241 0.09259551 0.46414193
0.53846831 0.06953706 0.66064270
0.39344521 0.20163520 0.59495209
0.58806141 0.23346678 0.55560836
0.46451427 0.19606147 0.78484788
0.53807624 0.04002127 0.87705401
0.63127457 0.22475046 0.75066981
0.42301805 0.40434731 0.02733352
0.44035071 0.53925469 0.17043737
0.41734217 0.70155525 0.19151363
0.61300033 0.64919917 0.90113968
0.37969776 0.35811470 0.21327086
0.58141667 0.40681267 0.43400314
0.56097540 0.64198491 0.29400369
0.41776879 0.36512820 0.62217712
0.59825650 0.40286134 0.65172510
0.49121615 0.51305024 0.55425411
0.62555458 0.61084893 0.46874283
0.51361390 0.37130760 0.83280056
0.48453781 0.53499629 0.91269805
0.44755882 0.52803052 0.73714914
0.61043598 0.57807140 0.71793562
0.58957012 0.64244936 0.09822440
0.35408550 0.75967179 -0.00562147
0.56995268 0.83984297 0.41966665
0.63406690 0.95467377 0.13824555
0.36464675 0.73526098 0.47625392
0.70354758 0.77880339 0.47065570
0.28693297 0.90366953 0.56330691
0.66432322 0.92148144 0.53009007
0.34232606 0.62822989 0.63157215
0.52285955 0.72561568 0.77032901
0.36451617 0.80017500 0.69074512
0.71480908 0.01716177 0.89663084
0.78997287 0.16712311 0.97944877
0.78373825 0.29624549 0.12266659
0.93721207 0.23433129 0.01295258
0.80636930 0.13066057 0.20533779
0.97018267 0.05393326 0.27729353
0.86785566 0.16546115 0.41380231
0.75691762 0.07166424 0.53093148
0.88880227 0.18895688 0.61730444
0.96984765 0.51944733 0.63824298
0.60848452 0.90683840 0.72491029
0.91267950 0.03538009 0.95634435
0.86892774 0.36392323 0.87944248
0.74301105 0.44942220 0.04009756
0.01064242 0.43497993 0.19081183
0.91448648 0.54338045 0.08287024
0.91240066 0.51123201 0.88098862
0.70654370 0.40355762 0.29796018
0.84714069 0.46576423 0.26904693
0.73953351 0.59051002 0.32854037
0.96133638 0.60271361 0.28178943
0.74582593 0.45012082 0.49203548
0.86665754 0.38721711 0.63390998
0.74756697 0.59711034 0.62384940
0.88167561 0.54178217 0.46258879
0.04742948 0.35066370 0.97336944
0.77663934 0.58490756 0.92097265
0.06540809 0.59183671 0.79871244
0.74855600 0.71501812 0.04165002
0.92726416 0.72190699 0.11759745
0.77240421 0.00844575 0.08844874
0.69619444 0.76358229 0.26976617
0.03222612 0.73031766 0.31474777
0.74844712 0.97753877 0.32427373
0.80405814 0.84881531 0.16436385
0.84172330 0.82189500 0.32967074
0.87609608 0.71160550 0.47691761
0.65543734 0.71999749 0.64643817
0.83393629 0.90583288 0.50713837
0.74685486 0.81850385 0.75963512
0.77352212 0.87131995 0.96098503
0.88062287 0.92055182 0.74265145
KC2P opt. all (VASP)
1
14.366949 -0.070110 0.135314
-0.069343 14.648497 0.061630
0.115459 0.050672 12.255461
Si C O
67 22 127
Direct configuration= 14
-0.00168264 0.95934550 0.96970274
0.07537851 0.03355997 0.22761762
0.20013082 0.17957328 0.34987953
0.97950704 0.17361070 0.69232619
0.18442998 0.18362603 0.65055891
0.99232097 0.95077275 0.72321989
0.15163221 0.12548234 0.88695457
0.09855910 0.41565313 0.06322205
0.18966508 0.56920498 0.13766792
0.02842144 0.32205910 0.22643032
0.17841880 0.53882652 0.39243981
-0.00116808 0.41880836 0.65873732
0.25615469 0.40098637 0.77916762
0.95723732 0.30433940 0.91035582
0.12472098 0.50857183 0.85607580
0.88439143 0.58613557 0.96132645
0.19359254 0.89106803 0.10853846
0.02573512 0.70899554 0.18147666
0.10745714 0.83323213 0.30926923
0.98288456 0.63890069 0.41377724
0.06197486 0.79931913 0.56073877
0.04856109 0.69774983 0.80885327
0.29251329 0.06978809 0.02629807
0.56920425 0.20114796 0.15045648
0.49133065 0.89788201 0.31865434
0.51553775 0.10610838 0.35392751
0.34465521 0.11800906 0.52362942
0.54852352 0.18079447 0.67298912
0.25985948 0.84667501 0.67971935
0.48583133 0.14014658 0.90171972
0.44801064 0.43347120 0.15577556
0.49929972 0.63154192 0.18127477
0.37275422 0.26999012 0.29002208
0.55197288 0.52802954 0.44079152
0.14573762 0.33939960 0.48869033
0.48881863 0.44541911 0.65600290
0.36082264 0.30020595 0.54822929
0.43821479 0.42851901 0.89864600
0.26098015 0.68802889 0.93959450
0.64064095 0.70443159 0.00776166
0.39535095 0.79502213 0.11628413
0.30116408 0.82709131 0.46183569
0.35439861 0.62603760 0.49730325
0.32080517 0.57819512 0.74665934
0.41823126 0.77838323 0.80480001
0.68436775 0.94446185 0.01207397
0.84765143 0.21132337 0.09382029
0.69704424 0.03934394 0.21303930
0.90172423 0.14604872 0.28982090
0.75807381 0.98402118 0.45760723
0.80878477 0.17518332 0.52619018
0.52759796 -0.01576449 0.75814615
0.80470596 0.05983463 0.96805865
0.70857971 0.34592107 0.05530808
0.92895719 0.51739405 0.20825041
0.60546695 0.35338996 0.29584035
0.77049714 0.48380190 0.35904983
0.64892403 0.35657024 0.53675334
0.86436471 0.48788152 0.57105278
0.61675389 0.32419061 0.80368455
0.80131792 0.46425263 0.90935575
0.53049999 0.60665043 0.82042633
0.84115021 0.78850972 0.05390133
0.66006635 0.66058897 0.35273810
0.82641746 0.80083911 0.46631529
0.63519781 0.79737997 0.74452887
0.83770170 0.84537391 0.83076980
0.15629533 0.16587432 0.08044885
0.22922376 0.80674461 0.34916674
0.17512932 0.77422073 0.61847415
0.15639350 0.86302457 0.87000253
0.14829799 0.75866977 0.87244692
0.06312905 0.91713920 0.84703520
0.37980542 0.13288886 0.96771003
0.43747028 0.55586829 0.41542050
0.35975643 0.67757401 0.83678926
0.51526513 0.80994213 0.02360392
0.60636651 0.84767427 0.97251260
0.38833052 0.87771019 0.39386083
0.64356968 0.85164951 0.46953722
0.42916819 0.90487189 0.80239362
0.93936549 0.24984768 0.23220387
0.72563171 0.26466853 0.55067917
0.67980053 0.32399393 0.91661418
0.70917249 0.38411446 0.85364382
0.91860692 0.85378763 0.96106593
0.77307187 0.80449113 0.24771680
0.67758135 0.62757189 0.66893257
0.92171594 0.74945874 0.84554132
0.06529402 0.05569386 0.89152456
0.09080153 0.12283438 0.12270571
0.12210439 0.31894280 0.15305452
0.24113541 0.15837938 0.10224819
0.13404257 0.09746552 0.31311700
0.27695705 0.13322534 0.42361212
0.13036061 0.26319812 0.40173773
0.26369254 0.24326180 0.27245904
0.07904683 0.18388276 0.61148666
0.25747151 0.10519386 0.61657790
0.98435480 0.25988890 0.78464914
0.38068234 0.30836943 0.41832391
0.97261450 0.06459536 0.72211276
0.24288665 0.06094277 0.91094081
0.13908288 0.20236707 0.98532815
0.17749702 0.19012635 0.78149819
0.08390355 0.51121508 0.98237067
0.19238065 0.46039620 0.12234273
0.08983436 0.62807049 0.13666142
0.25760430 0.62349951 0.04963003
0.04762149 0.34948791 0.56027590
0.18884780 0.42607678 0.42636836
0.06906132 0.55484776 0.41513915
0.21637129 0.56256012 0.26739481
0.09222646 0.42273276 0.74206833
0.23632233 0.29166996 0.57183403
0.20734587 0.42397793 0.88858348
0.24832045 0.58907762 0.46334991
0.35816095 0.37592079 0.82421185
0.22641022 0.57966389 0.84368290
0.93803935 0.68685314 0.91671984
0.27288773 0.48036568 0.68788087
0.19098465 0.87849100 0.97203624
0.28484835 0.83347881 0.15948599
0.06093468 0.96495747 0.08645161
0.25829986 0.98824195 0.10716788
0.09956145 0.80419212 0.17064612
0.13252681 0.93755098 0.25655126
0.47101440 0.85872237 0.19831139
0.03087266 0.69236919 0.51758102
0.02301298 0.90548539 0.61322458
0.07442427 0.85410079 0.43705990
0.03899110 0.75316524 0.69245264
0.22917465 0.90023352 0.79424286
0.52014471 0.17966107 0.02579222
0.64393604 0.12427040 0.14868539
0.54044672 0.42398911 0.22792193
0.61562845 0.30632734 0.13636514
0.48424889 0.00763379 0.30484858
0.62758223 0.08526302 0.34391186
0.44669438 0.17655241 0.25470046
0.58105270 0.24892923 0.31725524
0.44502915 0.09401182 0.46505781
0.53768335 0.06670243 0.66100763
0.39287127 0.20353598 0.59636536
0.58318760 0.23316252 0.55491386
0.46646390 0.19406333 0.78243480
0.54135020 0.04148061 0.87449587
0.63275971 0.22079544 0.74793630
0.42500240 0.40369968 0.02882122
0.43903353 0.53926272 0.16833127
0.41514166 0.70267157 0.18950103
0.61749503 0.65187061 0.89984371
0.38000443 0.35646330 0.21361036
0.58184359 0.40783200 0.43501159
0.56046727 0.64372391 0.29698848
0.41652258 0.36587964 0.62367338
0.59939301 0.40157165 0.65002568
0.49089885 0.51533102 0.55302302
0.62602877 0.61031074 0.47289921
0.51515723 0.37184283 0.82491319
0.48409968 0.53555269 0.91682316
0.44634446 0.52853827 0.73978023
0.61335218 0.57823772 0.71756563
0.59019518 0.64385478 0.09857639
0.35703931 0.76227511 -0.00517955
0.57153509 0.83916473 0.41713480
0.63165032 0.95355050 0.14197260
0.36610560 0.73500951 0.47660224
0.70196987 0.78043968 0.47076829
0.28353621 0.90368285 0.56431563
0.66349770 0.92099961 0.52445262
0.34403621 0.62948882 0.62937000
0.52517007 0.72793100 0.76921530
0.36672024 0.80322364 0.69170215
0.71746013 0.01433805 0.90452211
0.78830640 0.16998950 0.98293724
0.78533525 0.29787205 0.12814533
0.93847713 0.23077114 0.01456006
0.81070188 0.13026178 0.20632641
0.96828264 0.05044863 0.27547072
0.86752996 0.16231711 0.41344677
0.75642150 0.07112857 0.53321212
0.88788293 0.19004065 0.61784569
0.96350643 0.52354274 0.63483385
0.60829723 0.90565186 0.72135791
0.91248342 0.03532430 0.95433407
0.86624297 0.35980480 0.88198248
0.74459281 0.45146528 0.04332735
0.01335648 0.43637398 0.18931634
0.91216390 0.54609079 0.08327466
0.91339617 0.50829141 0.87984017
0.70846797 0.40393685 0.29824440
0.85023562 0.46304660 0.27032659
0.74220271 0.59050801 0.32733439
0.95696725 0.60263408 0.28156867
0.74554601 0.45124055 0.49312004
0.86852971 0.38362520 0.63375893
0.74682643 0.59902875 0.62809997
0.88171859 0.54142475 0.46154170
0.04811357 0.35042171 0.96956929
0.77614540 0.58687818 0.92516804
0.06534704 0.59042330 0.79755585
0.74807949 0.71506022 0.04251889
0.92339751 0.72667250 0.11974861
0.77229982 0.00662097 0.08876528
0.70145225 0.76182831 0.26845049
0.03117052 0.73337477 0.31336120
0.75050389 0.97749931 0.32455001
0.80134038 0.84542382 0.16099359
0.84406816 0.82093485 0.33401750
0.87501809 0.70877028 0.47778108
0.65715797 0.71793304 0.65210580
0.83192143 0.90707395 0.50624856
0.74630669 0.81454415 0.76290807
0.77326310 0.87166575 0.96187024
0.88285847 0.92134801 0.74524215
KC2P opt. all (VASP)
1
14.370033 -0.071763 0.128649
-0.070914 14.657224 0.049346
0.109662 0.040350 12.263904
Si C O
67 22 127
Direct configuration= 15
-0.00110676 0.95907098 0.97083635
0.07463575 0.03407779 0.22718974
0.19887751 0.18035893 0.35081896
0.97889078 0.17359447 0.69221007
0.18441775 0.18445137 0.65184343
0.99251485 0.95187842 0.72318405
0.15142873 0.12514663 0.88757285
0.09815307 0.41569799 0.06371258
0.19025851 0.56963745 0.13877775
0.02963292 0.32192052 0.22964667
0.17771270 0.53826082 0.39147056
-0.00072126 0.41718099 0.65928190
0.25661223 0.39962398 0.77628789
0.95739494 0.30564110 0.91103472
0.12655282 0.50883272 0.85523006
0.88472724 0.58794971 0.96372132
0.19369755 0.89232859 0.10708952
0.02495651 0.70862292 0.18067940
0.10789106 0.83229930 0.31078146
0.98322028 0.63914379 0.41368574
0.06122539 0.79763039 0.56151934
0.04705752 0.69783175 0.80954905
0.29297904 0.06978887 0.02620052
0.56844295 0.20133492 0.15015319
0.49346779 0.89862389 0.32083313
0.51569062 0.10607110 0.35531078
0.34472549 0.11865083 0.52300791
0.54739868 0.18162653 0.67310060
0.25979386 0.84633663 0.67948047
0.48546290 0.14049459 0.90176604
0.44808448 0.43244944 0.15437703
0.50038318 0.63173939 0.18230074
0.37227526 0.27015922 0.29012644
0.55214981 0.52781969 0.44092336
0.14584507 0.34037798 0.48875136
0.48987389 0.44476616 0.65625736
0.36090251 0.29980749 0.54818085
0.43842223 0.42900069 0.89965399
0.26094292 0.68813620 0.93930788
0.63862232 0.70696953 0.00762452
0.39682463 0.79530288 0.11706608
0.30153804 0.82662034 0.46052185
0.35355106 0.62440923 0.49701751
0.32198028 0.57771015 0.74670502
0.41940504 0.77867657 0.80458841
0.68463450 0.94509454 0.01064092
0.84661055 0.21174005 0.09300089
0.69720816 0.03927057 0.21293074
0.90274144 0.14564378 0.28955057
0.75779946 0.98324614 0.45801587
0.80853770 0.17404647 0.52661385
0.52755418 -0.01488188 0.75723685
0.80518715 0.06048581 0.96762758
0.70684439 0.34577597 0.05499852
0.92956011 0.51742394 0.20879133
0.60614880 0.35380348 0.29554039
0.76934672 0.48349261 0.35949769
0.64978910 0.35655566 0.53760494
0.86156673 0.48700362 0.57223102
0.61585066 0.32282972 0.80466772
0.80076104 0.46362380 0.90925938
0.53112244 0.60742689 0.82020402
0.83895916 0.78895470 0.05351682
0.65900353 0.66089365 0.35545942
0.82568106 0.80102571 0.46879346
0.63620045 0.79802605 0.74419234
0.83803680 0.84557520 0.83074124
0.15655209 0.16331405 0.08008743
0.22830391 0.80690224 0.34845897
0.17454226 0.77445833 0.61859841
0.15569322 0.86371716 0.86901628
0.14613473 0.75813614 0.87167808
0.06466280 0.91799982 0.84632255
0.37996069 0.13180090 0.96679684
0.43891685 0.55710728 0.41486887
0.35700824 0.67709758 0.83737580
0.52157056 0.81083914 0.02063212
0.60277005 0.84421621 0.97436071
0.38946788 0.87801248 0.39282246
0.64385104 0.85079270 0.47190276
0.43088757 0.90427409 0.80261070
0.93983286 0.24968566 0.23449807
0.72701516 0.26612683 0.55047440
0.67651196 0.32101140 0.91952964
0.71033850 0.38668586 0.84936152
0.91763602 0.85502953 0.96098439
0.77557476 0.80459725 0.24917576
0.67744051 0.62843614 0.66876599
0.92188971 0.74966190 0.84083502
0.06530648 0.05620882 0.89157416
0.09113535 0.12179910 0.12409742
0.12143446 0.31921231 0.15421883
0.24327843 0.15984784 0.10261399
0.13524024 0.09753832 0.31392642
0.27628451 0.13224347 0.42406888
0.12994268 0.26213211 0.39925374
0.26411023 0.24360214 0.27257500
0.07818269 0.18386270 0.61193606
0.25653151 0.10651402 0.61580235
0.98417672 0.26168455 0.78406290
0.38072166 0.30924645 0.41883958
0.97153521 0.06486940 0.72233707
0.24145003 0.06060998 0.90967689
0.13810657 0.20380786 0.98469288
0.17696508 0.18815165 0.78175223
0.08492224 0.51050505 0.98145232
0.19129370 0.45941779 0.12310997
0.09131843 0.62890467 0.13736072
0.25768319 0.62324739 0.05044734
0.04903199 0.34879087 0.55979972
0.18875471 0.42754048 0.42676335
0.06924591 0.55639777 0.41627955
0.21579595 0.56134066 0.26822786
0.09422563 0.42179320 0.74196173
0.23683481 0.29215083 0.57227335
0.20690378 0.42463524 0.88730662
0.25028040 0.58896199 0.46221677
0.35691469 0.37492321 0.82184208
0.22566918 0.58086386 0.84489705
0.93985864 0.68686819 0.91661078
0.27331031 0.48106662 0.68723677
0.19029828 0.87851452 0.97252608
0.28555663 0.83423830 0.15797249
0.06129779 0.96460560 0.08554950
0.26028459 0.98865240 0.10474644
0.09955635 0.80409494 0.17108601
0.13193614 0.93777261 0.25665238
0.47077187 0.85946989 0.20097820
0.03110891 0.69246156 0.51792026
0.02377986 0.90535009 0.61185761
0.07454944 0.85288215 0.43794249
0.03745319 0.75159698 0.69364695
0.22968517 0.90054365 0.79386533
0.52151811 0.17879988 0.02614520
0.64398890 0.12404680 0.14916959
0.54098234 0.42259240 0.22724228
0.61561498 0.30486467 0.13665764
0.48386434 0.00686217 0.30737939
0.62739227 0.08484532 0.34294967
0.44633473 0.17619969 0.25510112
0.58126158 0.24800385 0.31783111
0.44460961 0.09344368 0.46469182
0.53799823 0.06784121 0.66085773
0.39310236 0.20277342 0.59579913
0.58514314 0.23328370 0.55518993
0.46568032 0.19486445 0.78340338
0.54003545 0.04089297 0.87552692
0.63216220 0.22238232 0.74903141
0.42420663 0.40396109 0.02822393
0.43956124 0.53925786 0.16917675
0.41602401 0.70222150 0.19030957
0.61569103 0.65079712 0.90036954
0.37988134 0.35712691 0.21347246
0.58167278 0.40742332 0.43460768
0.56067258 0.64302745 0.29579072
0.41702337 0.36557872 0.62307229
0.59893610 0.40208861 0.65070780
0.49102590 0.51441397 0.55351976
0.62584014 0.61052992 0.47122898
0.51453469 0.37162241 0.82808354
0.48427726 0.53533207 0.91516610
0.44683291 0.52833605 0.73872296
0.61218177 0.57817097 0.71771604
0.58994463 0.64329057 0.09843672
0.35585439 0.76123005 -0.00535288
0.57089896 0.83943555 0.41815222
0.63262152 0.95400407 0.14047271
0.36552028 0.73511093 0.47646283
0.70260321 0.77978232 0.47072384
0.28489974 0.90367784 0.56390851
0.66382661 0.92118906 0.52671669
0.34334915 0.62898176 0.63025697
0.52424263 0.72700045 0.76966635
0.36583644 0.80199998 0.69132190
0.71639924 0.01547817 0.90135018
0.78897687 0.16884042 0.98153762
0.78469680 0.29722275 0.12594660
0.93796977 0.23220246 0.01391133
0.80896359 0.13042314 0.20593117
0.96904402 0.05184684 0.27619855
0.86766020 0.16357972 0.41358628
0.75662148 0.07134530 0.53229500
0.88825219 0.18960561 0.61762881
0.96605016 0.52189458 0.63620421
0.60837081 0.90612593 0.72278389
0.91256127 0.03534526 0.95514160
0.86732101 0.36146060 0.88095636
0.74395958 0.45064708 0.04203261
0.01226685 0.43581325 0.18992008
0.91309638 0.54500213 0.08311362
0.91299591 0.50947189 0.88029918
0.70769592 0.40378493 0.29813164
0.84899389 0.46413947 0.26981141
0.74113106 0.59050826 0.32782038
0.95872048 0.60266539 0.28165491
0.74565890 0.45079152 0.49268526
0.86777799 0.38506810 0.63381704
0.74712555 0.59826109 0.62639370
0.88170088 0.54156758 0.46196206
0.04783745 0.35051629 0.97109624
0.77634554 0.58608954 0.92348413
0.06537092 0.59099021 0.79801909
0.74827108 0.71504387 0.04216958
0.92495055 0.72475939 0.11888700
0.77234166 0.00735416 0.08863621
0.69934157 0.76253249 0.26898021
0.03159386 0.73214569 0.31392079
0.74967862 0.97751558 0.32444009
0.80242929 0.84678342 0.16234280
0.84312887 0.82132386 0.33227138
0.87545077 0.70990962 0.47743072
0.65646962 0.71876649 0.64982754
0.83272975 0.90657458 0.50660622
0.74652763 0.81613694 0.76158879
0.77336744 0.87152745 0.96151479
0.88196247 0.92103028 0.74420328
KC2P opt. all (VASP)
1
14.355286 -0.062793 0.136957
-0.061812 14.630187 0.050852
0.116724 0.041657 12.258125
Si C O
67 22 127
Direct configuration= 16
-0.00164141 0.96044845 0.96943683
0.07502101 0.03425010 0.22644276
0.19868812 0.17952409 0.34888327
0.97889035 0.17414252 0.69207126
0.18417468 0.18336088 0.65027628
0.99110583 0.95170552 0.72315493
0.15187648 0.12531677 0.88704746
0.09889232 0.41526841 0.06270466
0.18935120 0.57005164 0.13840596
0.02853081 0.32310487 0.22532593
0.17707603 0.53800122 0.39094186
-0.00006577 0.41778260 0.65881027
0.25622156 0.40087449 0.77885988
0.95759308 0.30324583 0.91178384
0.12457118 0.50846822 0.85577955
0.88456598 0.58727579 0.96247722
0.19327139 0.89090955 0.10856506
0.02534617 0.70927523 0.18155683
0.10784165 0.83137314 0.31115947
0.98382342 0.63846929 0.41554051
0.06229373 0.79902396 0.56029990
0.04943929 0.69987226 0.80721139
0.29172920 0.06958702 0.02856094
0.56890421 0.20181070 0.14984728
0.48915675 0.89850583 0.31738591
0.51566276 0.10571891 0.35357385
0.34543491 0.11797469 0.52426644
0.54849618 0.18027070 0.67453138
0.25951261 0.84717415 0.68059840
0.48693353 0.13964416 0.90109774
0.44763121 0.43180498 0.15544153
0.49951881 0.63194549 0.18129884
0.37241104 0.26931116 0.29046972
0.55159422 0.52772953 0.44183062
0.14465184 0.34085608 0.48926109
0.48920771 0.44594664 0.65741855
0.36061814 0.30016545 0.54713325
0.43863153 0.42831021 0.89854449
0.26158432 0.68868355 0.93806550
0.64131156 0.70475688 0.00719880
0.39433918 0.79522437 0.11756301
0.29970129 0.82630511 0.46332223
0.35311729 0.62659391 0.49677863
0.32066185 0.57981004 0.74647055
0.41900269 0.77899360 0.80549829
0.68510653 0.94447282 0.01409282
0.84803743 0.21152005 0.09439867
0.69744604 0.03935995 0.21298205
0.90153986 0.14565685 0.28972383
0.75776660 0.98329287 0.45779757
0.80883202 0.17491095 0.52660340
0.52809693 -0.01627142 0.75833995
0.80364696 0.06091411 0.97000232
0.70825571 0.34608219 0.05609445
0.92959828 0.51659880 0.20673423
0.60691890 0.35417032 0.29535555
0.77100914 0.48379193 0.36022798
0.65061928 0.35616851 0.53653639
0.86355416 0.48746584 0.57223967
0.61651452 0.32371788 0.80147445
0.80029151 0.46213557 0.90901167
0.53100768 0.60715217 0.82077005
0.84187346 0.78782556 0.05348076
0.66102802 0.66076853 0.35251139
0.82582430 0.80199557 0.46351631
0.63477002 0.79784761 0.74445575
0.83769961 0.84556494 0.83128137
0.15746769 0.16708266 0.07800178
0.22885411 0.80702969 0.34989614
0.17503039 0.77463994 0.61809944
0.15643356 0.86276486 0.86944077
0.14945446 0.75827564 0.87313422
0.06368719 0.91651680 0.84866722
0.38032971 0.13342770 0.96768553
0.43530194 0.55566005 0.41639316
0.35899907 0.67573679 0.83710408
0.52196244 0.81288592 0.02068096
0.59940744 0.84421699 0.97597068
0.38993444 0.87876437 0.39225708
0.64455301 0.85047385 0.46979824
0.42876468 0.90501611 0.80249608
0.93872067 0.24865995 0.23209013
0.72428452 0.26502491 0.55019302
0.68047915 0.32326605 0.92142464
0.70958522 0.38654648 0.85115994
0.91929165 0.85369372 0.96025984
0.77845143 0.80640604 0.25465363
0.67608578 0.62889272 0.66850415
0.92171973 0.75183569 0.84506251
0.06635774 0.05593038 0.89144204
0.08838966 0.12130799 0.12534570
0.12160981 0.31823539 0.15275715
0.24122840 0.15786384 0.10312239
0.13462995 0.09811051 0.31316374
0.27719321 0.13317796 0.42360776
0.13019395 0.26157366 0.40162256
0.26466410 0.24284320 0.27239063
0.07895522 0.18334504 0.61205338
0.25771060 0.10440288 0.61667499
0.98466641 0.25770207 0.78404797
0.38072106 0.30784585 0.41790667
0.97357214 0.06467097 0.72144091
0.24261845 0.06148856 0.91007731
0.13933119 0.20212844 0.98450826
0.17789741 0.19060621 0.78143119
0.08377668 0.51108572 0.98252520
0.19212509 0.46057327 0.12059583
0.09050059 0.62755590 0.13637162
0.25698321 0.62335412 0.05051699
0.04797784 0.35130286 0.56065713
0.18893275 0.42607440 0.42669381
0.06887614 0.55535559 0.41494170
0.21628129 0.56331106 0.26771381
0.09098255 0.42365680 0.74271057
0.23592723 0.29123907 0.57289405
0.20544073 0.42359730 0.88922519
0.25028260 0.59052266 0.46543697
0.35931035 0.37625401 0.82617345
0.22674146 0.57961353 0.84292508
0.93799115 0.68308695 0.91950679
0.27306122 0.48037077 0.68805438
0.19127981 0.87886417 0.97317580
0.28542177 0.83280018 0.15891264
0.06047493 0.96509026 0.08699622
0.25800339 0.98821507 0.10752689
0.10008028 0.80428695 0.16881127
0.13248211 0.93885923 0.25623951
0.47103854 0.85851454 0.19759252
0.03108247 0.69304764 0.51681605
0.02355958 0.90478430 0.61192473
0.07433038 0.85457959 0.43697535
0.03980567 0.75304566 0.69286427
0.22851279 0.89952639 0.79374486
0.51995347 0.18013184 0.02597963
0.64359663 0.12458589 0.14864124
0.54054255 0.42455877 0.22854404
0.61535695 0.30640256 0.13566258
0.48459996 0.00677982 0.30379024
0.62717663 0.08521649 0.34399981
0.44663152 0.17706835 0.25496395
0.58085479 0.24904505 0.31671618
0.44512560 0.09417049 0.46520229
0.53774550 0.06630509 0.66155192
0.39250085 0.20308140 0.59589101
0.58283235 0.23350379 0.55492223
0.46770621 0.19348665 0.78227834
0.54091072 0.04157690 0.87342520
0.63199208 0.22085509 0.74755953
0.42567341 0.40346605 0.02864759
0.43871295 0.54048058 0.16807814
0.41541646 0.70279989 0.18865308
0.61668300 0.65187781 0.89835342
0.38054046 0.35709818 0.21320615
0.58141795 0.40815048 0.43474169
0.56049511 0.64388393 0.29624172
0.41649444 0.36682129 0.62381196
0.59844081 0.40137854 0.64925867
0.49113083 0.51522636 0.55301301
0.62580259 0.61020491 0.47262947
0.51600849 0.37216812 0.82392585
0.48458663 0.53523030 0.91759427
0.44645561 0.52747449 0.73912946
0.61274848 0.57806991 0.71873988
0.58835026 0.64356373 0.10028042
0.35644032 0.76305977 -0.00503042
0.56977026 0.83949517 0.41454335
0.63188567 0.95371362 0.14212920
0.36619286 0.73403626 0.47687139
0.70201477 0.78064046 0.47034306
0.28289267 0.90322583 0.56420553
0.66334380 0.92229790 0.52289507
0.34404257 0.62889063 0.62862537
0.52515808 0.72938745 0.76976080
0.36675780 0.80454194 0.69073763
0.71685760 0.01440441 0.90490040
0.78823689 0.16862141 0.98410058
0.78578514 0.29776363 0.12803304
0.93893178 0.23089069 0.01362155
0.81177951 0.13044050 0.20656543
0.96814562 0.05060704 0.27503564
0.86765811 0.16189031 0.41327328
0.75666043 0.07218695 0.53374956
0.88848961 0.18993341 0.61827643
0.96233085 0.52249222 0.63441154
0.60755524 0.90507110 0.72179276
0.91286784 0.03454964 0.95440835
0.86609355 0.35992038 0.88335229
0.74531133 0.45131569 0.04250868
0.01334109 0.43627976 0.18894192
0.91170946 0.54731608 0.08297869
0.91342378 0.50785665 0.87933525
0.70639918 0.40305231 0.29806050
0.85145277 0.46239639 0.27037499
0.74209802 0.59078789 0.32618049
0.95606187 0.60359493 0.28102002
0.74591072 0.45062810 0.49423999
0.87107764 0.38519697 0.63336629
0.74928865 0.59788567 0.62824230
0.88242157 0.54227761 0.45868509
0.04789531 0.35127650 0.96917933
0.77689530 0.58524945 0.92514553
0.06435827 0.59092664 0.79743654
0.74902542 0.71612420 0.04279174
0.92352870 0.72694171 0.12000364
0.77247426 0.00703098 0.08756094
0.70054264 0.76062661 0.26775704
0.03123018 0.73385537 0.31391520
0.75053870 0.97793462 0.32463463
0.80025923 0.84526925 0.16266565
0.83961045 0.81966141 0.32876708
0.87550069 0.70734999 0.47807337
0.65720366 0.71691551 0.65188117
0.83236213 0.90723636 0.50616391
0.74557042 0.81400963 0.76420077
0.77401951 0.87036598 0.96168470
0.88287484 0.92059850 0.74660992
KC2P opt. all (VASP)
1
14.350272 -0.059743 0.139782
-0.058717 14.620995 0.051364
0.119125 0.042101 12.256160
Si C O
67 22 127
Direct configuration= 17
-0.00182343 0.96091779 0.96896084
0.07515222 0.03430873 0.22618857
0.19862417 0.17923983 0.34822492
0.97889011 0.17432920 0.69202402
0.18409245 0.18298954 0.64974331
0.99062633 0.95164692 0.72314536
0.15202892 0.12537464 0.88686864
0.09914418 0.41512197 0.06236166
0.18904237 0.57019291 0.13827970
0.02815619 0.32350865 0.22385642
0.17685949 0.53791295 0.39076217
0.00015727 0.41798739 0.65864966
0.25608790 0.40130044 0.77973479
0.95766090 0.30242989 0.91203870
0.12389673 0.50834446 0.85596694
0.88451146 0.58704631 0.96205410
0.19312640 0.89042624 0.10906713
0.02547850 0.70949730 0.18185518
0.10782496 0.83105767 0.31128811
0.98402853 0.63823936 0.41617130
0.06265724 0.79949846 0.55988479
0.05024986 0.70056688 0.80641558
0.29130347 0.06951845 0.02936415
0.56906115 0.20197267 0.14974309
0.48769013 0.89846662 0.31621434
0.51565365 0.10559901 0.35298305
0.34567629 0.11774419 0.52469440
0.54886976 0.17980861 0.67501786
0.25941653 0.84745945 0.68097870
0.48743434 0.13935421 0.90087011
0.44747690 0.43158553 0.15580376
0.49922475 0.63201590 0.18095823
0.37245737 0.26902226 0.29058649
0.55140499 0.52769890 0.44213936
0.14424554 0.34101916 0.48943473
0.48898054 0.44634884 0.65781365
0.36052145 0.30028747 0.54677696
0.43870310 0.42807502 0.89816708
0.26180270 0.68886990 0.93764272
0.64222736 0.70400267 0.00705345
0.39349321 0.79519813 0.11773263
0.29907577 0.82619803 0.46427523
0.35296924 0.62733815 0.49669738
0.32021273 0.58052558 0.74639101
0.41886553 0.77910164 0.80580788
0.68526673 0.94426084 0.01526691
0.84852287 0.21144478 0.09487380
0.69752697 0.03939035 0.21299945
0.90113088 0.14566154 0.28978304
0.75775544 0.98330880 0.45772332
0.80893201 0.17520535 0.52659974
0.52828176 -0.01674487 0.75871510
0.80312228 0.06106024 0.97081044
0.70873579 0.34618617 0.05646690
0.92961179 0.51631780 0.20603452
0.60718095 0.35429512 0.29529248
0.77157474 0.48389352 0.36047599
0.65090208 0.35603650 0.53617275
0.86423046 0.48762287 0.57224213
0.61674081 0.32402037 0.80038805
0.80013206 0.46162876 0.90892758
0.53096858 0.60705861 0.82096262
0.84286556 0.78744036 0.05346786
0.66171756 0.66072559 0.35150814
0.82587374 0.80232605 0.46172120
0.63428318 0.79778712 0.74454569
0.83758476 0.84556150 0.83146517
0.15777886 0.16836620 0.07729197
0.22904109 0.80707294 0.35038487
0.17519657 0.77470171 0.61792960
0.15668566 0.86244032 0.86958502
0.15058402 0.75832242 0.87362875
0.06335507 0.91601179 0.84946505
0.38045480 0.13398171 0.96798766
0.43407169 0.55516780 0.41691256
0.35967696 0.67527287 0.83701125
0.52209537 0.81358301 0.02069739
0.59826273 0.84421790 0.97651910
0.39009316 0.87902039 0.39206463
0.64479235 0.85036517 0.46908224
0.42804204 0.90526930 0.80245755
0.93834276 0.24831088 0.23127137
0.72335545 0.26465014 0.55009799
0.68182854 0.32403314 0.92206821
0.70932857 0.38649910 0.85177185
0.91985553 0.85323840 0.96001305
0.77942917 0.80702138 0.25651619
0.67562466 0.62904852 0.66841538
0.92166070 0.75257602 0.84650045
0.06671561 0.05583532 0.89139686
0.08745509 0.12114124 0.12577097
0.12166995 0.31790265 0.15225995
0.24053103 0.15718846 0.10329589
0.13442225 0.09830555 0.31290444
0.27750236 0.13349609 0.42345066
0.13027919 0.26138331 0.40242828
0.26485280 0.24258459 0.27232781
0.07921824 0.18316856 0.61209313
0.25811219 0.10368352 0.61697163
0.98483392 0.25634547 0.78404294
0.38072131 0.30736881 0.41758939
0.97426558 0.06460298 0.72113561
0.24301586 0.06178757 0.91021321
0.13974836 0.20155615 0.98444525
0.17821426 0.19144209 0.78132166
0.08338650 0.51128371 0.98289038
0.19240823 0.46096675 0.11974040
0.09022269 0.62709668 0.13603542
0.25674494 0.62339061 0.05054085
0.04761839 0.35215868 0.56094892
0.18899367 0.42557500 0.42667018
0.06875074 0.55500073 0.41448676
0.21644614 0.56398213 0.26753877
0.08987827 0.42429221 0.74296597
0.23561843 0.29092868 0.57310544
0.20494269 0.42324400 0.88987818
0.25028247 0.59105415 0.46653227
0.36012468 0.37670667 0.82764617
0.22710699 0.57918749 0.84225412
0.93735588 0.68179928 0.92049247
0.27297645 0.48013377 0.68833258
0.19161367 0.87898304 0.97339656
0.28537602 0.83231033 0.15923253
0.06019454 0.96525547 0.08748850
0.25722663 0.98806650 0.10847322
0.10025894 0.80435232 0.16803738
0.13266777 0.93922926 0.25609889
0.47113007 0.85818918 0.19644085
0.03107353 0.69324731 0.51644043
0.02348472 0.90459162 0.61194763
0.07425563 0.85515784 0.43664635
0.04060614 0.75353864 0.69259743
0.22811402 0.89918013 0.79370419
0.51942071 0.18058586 0.02592362
0.64346310 0.12476961 0.14846159
0.54039223 0.42522860 0.22898686
0.61526897 0.30692648 0.13532411
0.48485095 0.00675174 0.30256921
0.62710298 0.08534294 0.34435706
0.44673236 0.17736417 0.25491718
0.58071631 0.24939982 0.31633698
0.44530098 0.09441793 0.46537578
0.53765969 0.06578189 0.66178817
0.39229604 0.20318642 0.59592239
0.58204590 0.23357924 0.55483170
0.46839618 0.19301696 0.78189524
0.54120882 0.04180974 0.87271006
0.63193475 0.22033497 0.74705897
0.42617265 0.40329712 0.02879138
0.43842416 0.54089727 0.16770459
0.41520984 0.70299708 0.18808974
0.61702072 0.65224578 0.89766735
0.38076484 0.35708827 0.21311541
0.58133104 0.40839822 0.43478731
0.56043446 0.64417568 0.29639514
0.41631403 0.36724461 0.62406364
0.59827264 0.40113683 0.64876589
0.49116646 0.51550307 0.55284058
0.62578964 0.61009417 0.47310587
0.51651067 0.37235382 0.82251124
0.48469154 0.53519550 0.91842016
0.44632731 0.52718109 0.73926786
0.61294120 0.57803534 0.71908802
0.58780726 0.64365704 0.10090792
0.35663930 0.76368288 -0.00492094
0.56938671 0.83951583 0.41331605
0.63163501 0.95361479 0.14269285
0.36642193 0.73367006 0.47701025
0.70181439 0.78093290 0.47021363
0.28220963 0.90307227 0.56430704
0.66317989 0.92267581 0.52159520
0.34427887 0.62885949 0.62807022
0.52546912 0.73020031 0.76979262
0.36707094 0.80540760 0.69053857
0.71701323 0.01403846 0.90610795
0.78798466 0.16854688 0.98497256
0.78615508 0.29794757 0.12874248
0.93925952 0.23044368 0.01352281
0.81273778 0.13044581 0.20678051
0.96784032 0.05018496 0.27464033
0.86765781 0.16131488 0.41316688
0.75667326 0.07247357 0.53424429
0.88857023 0.19004500 0.61849665
0.96106519 0.52269662 0.63380260
0.60727806 0.90471200 0.72145586
0.91297247 0.03427859 0.95415890
0.86567572 0.35939593 0.88416762
0.74577116 0.45154314 0.04267027
0.01370677 0.43643847 0.18860893
0.91123697 0.54810454 0.08293302
0.91356991 0.50730642 0.87900733
0.70595802 0.40280303 0.29803664
0.85228990 0.46180214 0.27056619
0.74242733 0.59088298 0.32562244
0.95515694 0.60391212 0.28080464
0.74599620 0.45057234 0.49476878
0.87220069 0.38524020 0.63321220
0.75002460 0.59775728 0.62887061
0.88266725 0.54251942 0.45757022
0.04791516 0.35153549 0.96852725
0.77708230 0.58496313 0.92571056
0.06401373 0.59090522 0.79723863
0.74928181 0.71649201 0.04300315
0.92304413 0.72768530 0.12038371
0.77251964 0.00692090 0.08719516
0.70095202 0.75997722 0.26734078
0.03110605 0.73443780 0.31391331
0.75083129 0.97807716 0.32470059
0.79952093 0.84475393 0.16277604
0.83841393 0.81909599 0.32757597
0.87551811 0.70647811 0.47829206
0.65745354 0.71628481 0.65257963
0.83223695 0.90746187 0.50601351
0.74524465 0.81328515 0.76508955
0.77424165 0.86997022 0.96174239
0.88318505 0.92045117 0.74742835
KC2P opt. all (VASP)
1
14.340372 -0.041696 0.150846
-0.040290 14.597978 0.045743
0.128385 0.037459 12.270686
Si C O
67 22 127
Direct configuration= 18
-0.00121548 0.96254559 0.96948013
0.07423322 0.03539888 0.22365354
0.19764256 0.17909476 0.34757155
0.97884243 0.17386496 0.69118624
0.18530493 0.18181589 0.64911099
0.99001620 0.95217361 0.72308635
0.15317709 0.12474511 0.88463146
0.10052979 0.41492064 0.06048483
0.18868844 0.57148656 0.13831601
0.02595330 0.32372568 0.22000517
0.17811441 0.53800407 0.39047068
-0.00011729 0.41892142 0.65855089
0.25822290 0.40147536 0.78180438
0.95750586 0.30038844 0.91261293
0.12198092 0.50842358 0.85597477
0.88479230 0.58618128 0.96137346
0.19209038 0.88927887 0.11028109
0.02481345 0.70944954 0.18133518
0.10889195 0.83007120 0.31236169
0.98379891 0.63660953 0.41773338
0.06375706 0.80035998 0.55843923
0.05284360 0.70303119 0.80471969
0.29116293 0.06892195 0.03217952
0.56849082 0.20409715 0.14878055
0.48472311 0.89884117 0.31106875
0.51493486 0.10471990 0.35200106
0.34634257 0.11742922 0.52514367
0.54867330 0.17740106 0.67555519
0.25885483 0.84787798 0.68207025
0.48836734 0.13860331 0.90032552
0.44750538 0.43173468 0.15549011
0.49833029 0.63292429 0.18187961
0.37252163 0.26827406 0.29042039
0.55048293 0.52820614 0.44207330
0.14251123 0.34150759 0.49089287
0.48923309 0.44716165 0.65896036
0.36050910 0.30089170 0.54630683
0.44101077 0.42838142 0.89958054
0.26368089 0.68964741 0.93624443
0.64392505 0.70181915 0.00757151
0.39132855 0.79553736 0.11862241
0.29907934 0.82559356 0.46609984
0.35153990 0.62779022 0.49620780
0.31922926 0.58336683 0.74521943
0.41896293 0.77991076 0.80718159
0.68576816 0.94240476 0.01907533
0.85024128 0.21201395 0.09724463
0.69766021 0.03941383 0.21339094
0.90210185 0.14456276 0.28992701
0.75689911 0.98453231 0.45861825
0.80903865 0.17539983 0.52711010
0.52852641 -0.01829836 0.75891917
0.80325171 0.06175983 0.97325786
0.71005631 0.34710439 0.05990811
0.93016867 0.51665406 0.20364234
0.60708765 0.35574466 0.29428020
0.77341265 0.48365152 0.36152858
0.65183307 0.35687608 0.53489619
0.86374336 0.48832489 0.57143239
0.61884438 0.32359221 0.79766751
0.80004739 0.45975831 0.90880353
0.53061314 0.60722276 0.82220927
0.84461590 0.78681381 0.05427752
0.66203592 0.66103320 0.34975434
0.82690360 0.80105564 0.45896687
0.63305854 0.79725390 0.74500112
0.83600396 0.84534335 0.83281756
0.15351929 0.16759382 0.07999379
0.22893922 0.80734901 0.35185223
0.17594083 0.77537619 0.61704925
0.15716865 0.86170214 0.87036922
0.15370031 0.75728754 0.87490734
0.06336129 0.91400888 0.85154247
0.38058046 0.13524725 0.96926824
0.43075273 0.55301965 0.41891768
0.36085991 0.67284374 0.83727774
0.52366549 0.81569579 0.02044690
0.59487430 0.84375374 0.97872820
0.38732577 0.87900161 0.39339920
0.64248412 0.85009530 0.46527879
0.42587571 0.90605408 0.80247909
0.93792800 0.24762393 0.22889270
0.72063310 0.26299191 0.54935124
0.68238659 0.32243631 0.92498947
0.71009588 0.39039232 0.84868434
0.92237281 0.85162736 0.95821857
0.77935524 0.80752647 0.25626484
0.67736663 0.62814991 0.66697365
0.92312670 0.75464806 0.85205807
0.06850569 0.05601231 0.89117172
0.08716110 0.12318328 0.12514415
0.12181030 0.31675535 0.15009175
0.24081228 0.15583626 0.10548794
0.13414964 0.09898231 0.31257138
0.27868469 0.13418127 0.42370706
0.13039091 0.25903212 0.40376523
0.26591861 0.24183292 0.27135495
0.07867826 0.18236191 0.61212822
0.25876669 0.10130512 0.61810730
0.98538807 0.25223127 0.78534615
0.38084130 0.30601494 0.41689765
0.97667976 0.06459325 0.71967720
0.24381230 0.06313466 0.91009082
0.14013944 0.20237983 0.98118955
0.17929874 0.19353523 0.78096726
0.08223851 0.51164801 0.98353101
0.19279299 0.46126103 0.11642376
0.08888860 0.62651282 0.13557882
0.25578017 0.62400399 0.05033238
0.04762215 0.35529102 0.56118561
0.18950265 0.42588332 0.42615405
0.06794501 0.55446914 0.41322137
0.21654423 0.56604517 0.26817574
0.08651358 0.42657028 0.74478906
0.23448468 0.28990232 0.57447125
0.20163619 0.42201514 0.89250855
0.24860260 0.59184967 0.46855072
0.35947814 0.37785678 0.83115985
0.22730521 0.57799722 0.84042671
0.93577926 0.67877975 0.92325197
0.27293134 0.47962888 0.68914091
0.19280186 0.87970437 0.97488051
0.28496030 0.83079420 0.15983455
0.05851836 0.96540187 0.08802014
0.25537267 0.98818378 0.11082536
0.10123043 0.80441095 0.16532871
0.13331181 0.93945378 0.25603593
0.47117590 0.85759384 0.19312164
0.03198165 0.69490709 0.51562833
0.02343064 0.90394415 0.61114577
0.07371947 0.85704802 0.43621645
0.04332114 0.75491715 0.69157091
0.22643410 0.89847444 0.79391298
0.51819485 0.18215935 0.02620236
0.64382000 0.12464316 0.14821252
0.54050556 0.42704124 0.23108256
0.61486946 0.30813701 0.13369504
0.48558354 0.00677601 0.29842312
0.62708217 0.08562285 0.34495921
0.44704523 0.17818145 0.25488882
0.58021604 0.24987029 0.31480821
0.44654487 0.09482953 0.46500331
0.53767521 0.06419535 0.66262000
0.39139581 0.20342360 0.59574292
0.58008417 0.23372667 0.55490678
0.47069859 0.19153148 0.78133477
0.54213724 0.04215191 0.87090177
0.63299591 0.22052462 0.74725514
0.42826443 0.40256361 0.02845427
0.43692123 0.54116599 0.16644788
0.41474291 0.70304552 0.18652954
0.61741096 0.65319579 0.89516370
0.38088807 0.35619858 0.21374143
0.58094392 0.40899936 0.43476371
0.56017076 0.64484562 0.29604896
0.41494122 0.36828020 0.62389315
0.59728756 0.40037248 0.64721790
0.49073788 0.51587142 0.55407903
0.62606072 0.61012150 0.47220500
0.51797074 0.37355089 0.81852728
0.48563085 0.53468300 0.92022068
0.44607961 0.52618446 0.73994307
0.61221550 0.57719691 0.72102331
0.58707554 0.64454677 0.10088453
0.35596954 0.76571844 -0.00557776
0.56921554 0.83997789 0.40956517
0.63171798 0.95392832 0.14449720
0.36701375 0.73500376 0.47692777
0.70262131 0.78098074 0.46951994
0.27981936 0.90295212 0.56476654
0.66258112 0.92483230 0.51713116
0.34483195 0.62805090 0.62803015
0.52639145 0.73365621 0.77020039
0.36819243 0.80881201 0.68966147
0.71610504 0.01318907 0.90862554
0.78738700 0.16800965 0.98852962
0.78760321 0.29796022 0.13029924
0.94047241 0.22886260 0.01267592
0.81392454 0.12990582 0.20613120
0.96689737 0.04955248 0.27360730
0.86742607 0.15976045 0.41390817
0.75692174 0.07320238 0.53535270
0.88870805 0.19037113 0.61874034
0.95881957 0.52302530 0.63274798
0.60618787 0.90344778 0.72067667
0.91125907 0.03414242 0.95360387
0.86540600 0.35704972 0.88751370
0.74741946 0.45164656 0.04261755
0.01484457 0.43685980 0.18695306
0.90981095 0.55076487 0.08307321
0.91341650 0.50541023 0.87804073
0.70607113 0.40319675 0.29849564
0.85437775 0.45909570 0.27176566
0.74419101 0.58994652 0.32316191
0.95270753 0.60563666 0.27960360
0.74688871 0.44987712 0.49626325
0.87708002 0.38611772 0.63257896
0.75133269 0.59742636 0.63185761
0.88334333 0.54260520 0.45395548
0.04770474 0.35246387 0.96652539
0.77709547 0.58271377 0.92668173
0.06244128 0.59225405 0.79666819
0.75082106 0.71772100 0.04356174
0.92377747 0.72909064 0.12309795
0.77257595 0.00676411 0.08776284
0.70245150 0.75789086 0.26697086
0.03078906 0.73613386 0.31422309
0.75175118 0.97880589 0.32442488
0.79725920 0.84365348 0.16473362
0.83734854 0.81814128 0.32664561
0.87404797 0.70675266 0.47780076
0.65780210 0.71553601 0.65343589
0.83279964 0.90696590 0.50466252
0.74354866 0.81110864 0.76839156
0.77552165 0.86791530 0.96168838
0.88296159 0.91962093 0.75024329
KC2P opt. all (VASP)
1
14.337271 -0.036042 0.154312
-0.034518 14.590768 0.043982
0.131285 0.036005 12.275237
Si C O
67 22 127
Direct configuration= 19
-0.00102566 0.96305616 0.96964268
0.07394519 0.03574102 0.22286075
0.19733502 0.17904955 0.34736737
0.97882783 0.17371924 0.69092404
0.18568563 0.18144711 0.64891262
0.98982473 0.95233910 0.72306814
0.15353772 0.12454691 0.88393103
0.10096462 0.41485675 0.05989714
0.18857696 0.57189261 0.13832766
0.02526340 0.32379424 0.21880076
0.17850784 0.53803215 0.39037913
-0.00020371 0.41921458 0.65852020
0.25889171 0.40152962 0.78245138
0.95745797 0.29974802 0.91279234
0.12138030 0.50844914 0.85597778
0.88488082 0.58590969 0.96116028
0.19176581 0.88891938 0.11066106
0.02460509 0.70943476 0.18117266
0.10922663 0.82976138 0.31269717
0.98372728 0.63609840 0.41822198
0.06410178 0.80062972 0.55798673
0.05365606 0.70380323 0.80418867
0.29111856 0.06873513 0.03306041
0.56831136 0.20476386 0.14847984
0.48379385 0.89895932 0.30945957
0.51471007 0.10444424 0.35169387
0.34655148 0.11733018 0.52528402
0.54861257 0.17664579 0.67572302
0.25867836 0.84800962 0.68241202
0.48866023 0.13836729 0.90015474
0.44751431 0.43178143 0.15539198
0.49804933 0.63320975 0.18216830
0.37254211 0.26803926 0.29036828
0.55019368 0.52836565 0.44205296
0.14196706 0.34166165 0.49134969
0.48931171 0.44741670 0.65931922
0.36050508 0.30108124 0.54615982
0.44173379 0.42847681 0.90002220
0.26426964 0.68989050 0.93580648
0.64445803 0.70113344 0.00773282
0.39064965 0.79564473 0.11890149
0.29908034 0.82540408 0.46667067
0.35109173 0.62793256 0.49605508
0.31892004 0.58425858 0.74485353
0.41899286 0.78016473 0.80761152
0.68592534 0.94182257 0.02026658
0.85077928 0.21219211 0.09798606
0.69770189 0.03942118 0.21351341
0.90240666 0.14421765 0.28997162
0.75662999 0.98491663 0.45889870
0.80907190 0.17546087 0.52726980
0.52860369 -0.01878587 0.75898272
0.80329152 0.06197953 0.97402373
0.71046923 0.34739233 0.06098464
0.93034359 0.51675912 0.20289371
0.60705801 0.35619941 0.29396369
0.77398871 0.48357498 0.36185738
0.65212484 0.35713902 0.53449661
0.86359054 0.48854527 0.57117926
0.61950454 0.32345678 0.79681558
0.80002163 0.45917145 0.90876446
0.53050140 0.60727453 0.82259948
0.84516471 0.78661662 0.05453027
0.66213594 0.66112942 0.34920552
0.82722751 0.80065636 0.45810455
0.63267476 0.79708711 0.74514390
0.83550822 0.84527564 0.83324114
0.15218373 0.16735340 0.08084029
0.22890688 0.80743582 0.35231145
0.17617405 0.77558744 0.61677367
0.15732021 0.86147042 0.87061435
0.15467740 0.75696176 0.87530639
0.06336364 0.91338064 0.85219220
0.38061909 0.13564441 0.96966909
0.42971274 0.55234712 0.41954572
0.36123168 0.67208114 0.83736043
0.52415691 0.81635807 0.02036839
0.59381181 0.84360963 0.97942032
0.38645796 0.87899692 0.39381758
0.64176137 0.85001113 0.46408930
0.42519628 0.90630115 0.80248656
0.93779872 0.24740831 0.22814842
0.71978049 0.26247259 0.54911811
0.68256159 0.32193536 0.92590315
0.71033546 0.39161326 0.84771860
0.92316296 0.85112072 0.95765612
0.77933191 0.80768494 0.25618629
0.67791336 0.62786714 0.66652190
0.92358433 0.75529818 0.85379695
0.06906684 0.05606713 0.89110079
0.08706825 0.12382405 0.12494840
0.12185519 0.31639509 0.14941311
0.24090056 0.15541210 0.10617356
0.13406397 0.09919473 0.31246735
0.27905502 0.13439583 0.42378705
0.13042662 0.25829449 0.40418319
0.26625323 0.24159656 0.27105013
0.07850929 0.18210903 0.61213923
0.25897260 0.10055873 0.61846211
0.98556319 0.25094030 0.78575317
0.38087959 0.30559003 0.41668097
0.97743688 0.06458912 0.71922018
0.24406146 0.06355700 0.91005250
0.14026236 0.20263780 0.98017084
0.17963794 0.19419152 0.78085636
0.08187835 0.51176282 0.98373184
0.19291415 0.46135288 0.11538591
0.08847070 0.62633010 0.13543624
0.25547752 0.62419680 0.05026752
0.04762202 0.35627386 0.56126013
0.18966219 0.42597981 0.42599246
0.06769289 0.55430253 0.41282558
0.21657402 0.56669251 0.26837533
0.08545751 0.42728654 0.74536080
0.23412941 0.28958086 0.57489878
0.20059960 0.42163110 0.89333236
0.24807525 0.59210013 0.46918289
0.35927430 0.37821825 0.83225964
0.22736820 0.57762350 0.83985468
0.93528567 0.67783322 0.92411543
0.27291724 0.47947056 0.68939377
0.19317376 0.87993039 0.97534462
0.28483047 0.83031871 0.16002282
0.05799274 0.96544851 0.08818699
0.25479096 0.98822153 0.11156190
0.10153550 0.80442870 0.16448090
0.13351363 0.93952397 0.25601608
0.47119116 0.85740669 0.19208295
0.03226582 0.69542743 0.51537421
0.02341411 0.90374094 0.61089478
0.07355072 0.85764125 0.43608236
0.04417191 0.75534853 0.69124914
0.22590771 0.89825369 0.79397868
0.51780987 0.18265356 0.02629016
0.64393198 0.12460332 0.14813446
0.54053994 0.42761014 0.23173855
0.61474405 0.30851682 0.13318559
0.48581401 0.00678293 0.29712560
0.62707542 0.08571075 0.34514768
0.44714298 0.17843776 0.25487998
0.58005932 0.25001795 0.31433006
0.44693473 0.09495816 0.46488647
0.53768055 0.06369763 0.66288004
0.39111354 0.20349835 0.59568706
0.57946912 0.23377369 0.55493085
0.47142108 0.19106445 0.78115852
0.54242852 0.04225872 0.87033573
0.63332846 0.22058374 0.74731624
0.42892055 0.40233262 0.02834809
0.43645022 0.54125076 0.16605512
0.41459682 0.70306074 0.18604149
0.61753341 0.65349348 0.89438032
0.38092693 0.35591945 0.21393714
0.58082233 0.40918812 0.43475653
0.56008789 0.64505589 0.29594081
0.41451047 0.36860565 0.62384035
0.59697937 0.40013288 0.64673370
0.49060313 0.51598729 0.55446672
0.62614587 0.61012988 0.47192304
0.51842877 0.37392553 0.81728046
0.48592516 0.53452201 0.92078373
0.44600223 0.52587192 0.74015427
0.61198795 0.57693431 0.72162895
0.58684581 0.64482621 0.10087755
0.35575888 0.76635732 -0.00578279
0.56916244 0.84012257 0.40839162
0.63174351 0.95402684 0.14506181
0.36719875 0.73542200 0.47690199
0.70287439 0.78099538 0.46930266
0.27906999 0.90291539 0.56491098
0.66239343 0.92550871 0.51573484
0.34500566 0.62779697 0.62801734
0.52667912 0.73474023 0.77032823
0.36854281 0.80987967 0.68938720
0.71582017 0.01292317 0.90941344
0.78719915 0.16784167 0.98964272
0.78805687 0.29796379 0.13078595
0.94085344 0.22836597 0.01241034
0.81429693 0.12973586 0.20592761
0.96660223 0.04935429 0.27328423
0.86735390 0.15927289 0.41413996
0.75699912 0.07343107 0.53569956
0.88875107 0.19047342 0.61881660
0.95811567 0.52312918 0.63241867
0.60584677 0.90305146 0.72043299
0.91072211 0.03410030 0.95343067
0.86532173 0.35631400 0.88856043
0.74793615 0.45167837 0.04260060
0.01520142 0.43699139 0.18643468
0.90936281 0.55160015 0.08311787
0.91336936 0.50481524 0.87773804
0.70610634 0.40332029 0.29863928
0.85503313 0.45824583 0.27213999
0.74474477 0.58965176 0.32239137
0.95193920 0.60617859 0.27922874
0.74716849 0.44965878 0.49673052
0.87860941 0.38639111 0.63237956
0.75174230 0.59732232 0.63279184
0.88355596 0.54263150 0.45282424
0.04763880 0.35275505 0.96589919
0.77710030 0.58200810 0.92698528
0.06194790 0.59267782 0.79649034
0.75130300 0.71810608 0.04373627
0.92400626 0.72953157 0.12394725
0.77259355 0.00671494 0.08794043
0.70292248 0.75723563 0.26685439
0.03068894 0.73666618 0.31432036
0.75203932 0.97903415 0.32433845
0.79655022 0.84330927 0.16534663
0.83701512 0.81784204 0.32635466
0.87358709 0.70683932 0.47764749
0.65791151 0.71530101 0.65370361
0.83297650 0.90680993 0.50423956
0.74301720 0.81042672 0.76942493
0.77592375 0.86727004 0.96167082
0.88289131 0.91936080 0.75112403
KC2P opt. all (VASP)
1
14.333076 -0.021116 0.159390
-0.019242 14.580137 0.035959
0.135482 0.029339 12.287616
Si C O
67 22 127
Direct configuration= 20
-0.00039388 0.96434654 0.97023518
0.07310250 0.03603938 0.22122357
0.19761659 0.17956408 0.34761986
0.97894172 0.17304667 0.69010851
0.18644095 0.18078777 0.64886109
0.98982454 0.95241708 0.72280905
0.15481159 0.12469631 0.88226664
0.10200142 0.41460090 0.05781669
0.18861006 0.57259841 0.13837899
0.02389457 0.32366163 0.21596782
0.17933084 0.53824475 0.39047851
-0.00124279 0.42046659 0.65891068
0.26056033 0.40211815 0.78486215
0.95769129 0.29862569 0.91279063
0.11990883 0.50881566 0.85563987
0.88478725 0.58430929 0.96049040
0.19095396 0.88815226 0.11166372
0.02407883 0.70932573 0.18111213
0.10999595 0.82941477 0.31328507
0.98301754 0.63482642 0.41897915
0.06481335 0.80124373 0.55687410
0.05549422 0.70515126 0.80380075
0.29130990 0.06865040 0.03437664
0.56809378 0.20593150 0.14791002
0.48141904 0.89938171 0.30634153
0.51426572 0.10376794 0.35116954
0.34691924 0.11723017 0.52504182
0.54875793 0.17522379 0.67562192
0.25833026 0.84807518 0.68286746
0.48879920 0.13803760 0.90019858
0.44768857 0.43190913 0.15512261
0.49768752 0.63353583 0.18315318
0.37269248 0.26743584 0.29019271
0.54902037 0.52893018 0.44184624
0.14135676 0.34170509 0.49158401
0.48976360 0.44723495 0.66010955
0.36063286 0.30157868 0.54589069
0.44424555 0.42888526 0.90106407
0.26607616 0.69033554 0.93542790
0.64529087 0.69958562 0.00792747
0.38955797 0.79597571 0.11876245
0.29897384 0.82495936 0.46773522
0.34990232 0.62788085 0.49600529
0.31826690 0.58568628 0.74418959
0.41885450 0.78051453 0.80868771
0.68620347 0.94027529 0.02230262
0.85226594 0.21254496 0.09975132
0.69776978 0.03958363 0.21418097
0.90337188 0.14346483 0.29025136
0.75599108 0.98566983 0.45944974
0.80888644 0.17543890 0.52785306
0.52843693 -0.01981045 0.75883703
0.80310145 0.06208621 0.97525801
0.71133369 0.34822416 0.06316248
0.93031638 0.51728266 0.20219290
0.60669825 0.35698927 0.29350219
0.77545178 0.48324582 0.36218001
0.65259504 0.35826845 0.53366470
0.86234272 0.48905791 0.56991293
0.62203637 0.32343691 0.79623455
0.80049644 0.45801777 0.90894845
0.52990265 0.60737199 0.82352125
0.84604386 0.78666134 0.05536781
0.66233920 0.66108132 0.34846129
0.82750744 0.80041037 0.45771738
0.63200104 0.79621799 0.74538573
0.83372767 0.84486154 0.83431697
0.15112543 0.16687627 0.08094018
0.22895694 0.80764315 0.35358746
0.17685381 0.77621568 0.61598281
0.15763690 0.86088588 0.87175665
0.15661448 0.75600526 0.87597538
0.06363455 0.91194769 0.85334641
0.38066588 0.13619380 0.97068718
0.42796667 0.55037571 0.42113440
0.36235476 0.67076127 0.83759661
0.51995661 0.81539783 0.02303742
0.59758558 0.84554733 0.97822748
0.38457877 0.87927932 0.39417616
0.64062133 0.85047948 0.46163050
0.42368148 0.90696500 0.80249702
0.93767204 0.24667697 0.22674765
0.71788141 0.26107845 0.54836521
0.68233461 0.32182766 0.92517475
0.70991087 0.39296135 0.84609153
0.92542172 0.84939915 0.95612781
0.77726458 0.80662554 0.25439661
0.67830159 0.62710033 0.66680953
0.92538665 0.75665788 0.85886540
0.06999133 0.05590725 0.89100188
0.08589280 0.12515565 0.12496805
0.12158128 0.31555751 0.14787368
0.23970624 0.15509103 0.10774519
0.13335279 0.09905515 0.31165946
0.27966119 0.13483833 0.42407645
0.13023367 0.25691907 0.40547413
0.26652243 0.24080480 0.27037311
0.07832319 0.18151443 0.61212648
0.25937440 0.09874919 0.61919436
0.98590541 0.24833380 0.78752898
0.38097702 0.30475024 0.41668319
0.97913057 0.06427597 0.71809835
0.24518693 0.06433445 0.91032342
0.14050001 0.20321145 0.97920861
0.18053594 0.19539153 0.78017301
0.08101506 0.51215078 0.98372535
0.19333266 0.46176196 0.11336536
0.08736319 0.62616538 0.13540994
0.25482939 0.62506402 0.04973251
0.04800657 0.35844963 0.56108971
0.18993267 0.42630605 0.42577304
0.06750272 0.55397531 0.41188341
0.21651076 0.56811136 0.26879325
0.08315756 0.42890450 0.74701789
0.23324366 0.28892591 0.57609980
0.19823876 0.42038651 0.89403820
0.24610560 0.59247614 0.47010715
0.35833804 0.37884321 0.83479438
0.22686111 0.57686667 0.83877904
0.93458537 0.67755944 0.92549162
0.27284764 0.47891931 0.68994369
0.19394283 0.88056786 0.97627475
0.28407806 0.82944949 0.16051502
0.05648219 0.96581756 0.08850057
0.25357927 0.98816940 0.11308005
0.10237294 0.80429198 0.16280407
0.13376549 0.93943963 0.25583563
0.47099544 0.85715551 0.18982493
0.03298087 0.69666435 0.51463473
0.02318097 0.90367292 0.61059549
0.07317146 0.85901333 0.43598969
0.04624272 0.75635693 0.69034549
0.22455024 0.89814506 0.79449281
0.51704579 0.18377232 0.02647750
0.64385193 0.12493449 0.14801397
0.54030605 0.42911830 0.23294976
0.61441549 0.30953876 0.13208426
0.48620797 0.00697257 0.29397709
0.62695200 0.08585589 0.34539219
0.44737802 0.17873707 0.25484612
0.57985033 0.25060450 0.31282856
0.44795888 0.09500289 0.46438010
0.53780099 0.06243407 0.66325046
0.39039918 0.20360154 0.59559564
0.57832919 0.23350450 0.55537359
0.47273143 0.19009995 0.78124875
0.54316976 0.04216100 0.86936985
0.63427710 0.22067142 0.74737358
0.43065511 0.40155975 0.02833491
0.43533723 0.54130262 0.16520253
0.41398352 0.70303199 0.18520869
0.61789938 0.65446225 0.89337502
0.38121890 0.35559091 0.21415114
0.58061715 0.40963962 0.43465389
0.55979527 0.64543047 0.29545986
0.41329924 0.36938256 0.62345835
0.59642779 0.39954798 0.64545869
0.49023614 0.51639556 0.55536964
0.62645940 0.61022419 0.47022515
0.51904322 0.37506231 0.81476327
0.48696356 0.53413941 0.92171222
0.44570134 0.52545064 0.74123947
0.61171099 0.57642300 0.72240459
0.58660378 0.64553207 0.10027336
0.35481975 0.76784769 -0.00663042
0.56897648 0.84037739 0.40543574
0.63207987 0.95428013 0.14651681
0.36777040 0.73640884 0.47692227
0.70313281 0.78108746 0.46850937
0.27718016 0.90302177 0.56534230
0.66133469 0.92650953 0.51200415
0.34538367 0.62731874 0.62769437
0.52722713 0.73754062 0.77074722
0.36961234 0.81252103 0.68918538
0.71494624 0.01237492 0.91123333
0.78694734 0.16792012 0.99267067
0.78899228 0.29807096 0.13192406
0.94159904 0.22678360 0.01213699
0.81458233 0.12916957 0.20516665
0.96634293 0.04896742 0.27248001
0.86737325 0.15824539 0.41454181
0.75717970 0.07381343 0.53653830
0.88862879 0.19072391 0.61868700
0.95750501 0.52398969 0.63199187
0.60509766 0.90217068 0.71985697
0.90959787 0.03398846 0.95304746
0.86532140 0.35439471 0.89116553
0.74920304 0.45153879 0.04269755
0.01595076 0.43733542 0.18492948
0.90839649 0.55343799 0.08346539
0.91295813 0.50339759 0.87723928
0.70694472 0.40412427 0.29926358
0.85691611 0.45628691 0.27276084
0.74568605 0.58888230 0.32064971
0.95050916 0.60760742 0.27816262
0.74825636 0.44911018 0.49768177
0.88217945 0.38689731 0.63185361
0.75345868 0.59642439 0.63453717
0.88378809 0.54212289 0.45101316
0.04716892 0.35332198 0.96456635
0.77672126 0.58007321 0.92737887
0.06080412 0.59427800 0.79623899
0.75227118 0.71859470 0.04402673
0.92497493 0.73041545 0.12624680
0.77264420 0.00631287 0.08944550
0.70363463 0.75561341 0.26696408
0.03061223 0.73774418 0.31405810
0.75274058 0.97975386 0.32408091
0.79542796 0.84342305 0.16519045
0.83814690 0.81766656 0.32728718
0.87273687 0.70702097 0.47705781
0.65808424 0.71502071 0.65361341
0.83355878 0.90598674 0.50275509
0.74166942 0.80895924 0.77209306
0.77702967 0.86565716 0.96175330
0.88248726 0.91890753 0.75296719
KC2P opt. all (VASP)
1
14.330036 -0.010297 0.163071
-0.008170 14.572431 0.030143
0.138524 0.024507 12.296589
Si C O
67 22 127
Direct configuration= 21
0.00006307 0.96528226 0.97066465
0.07249162 0.03625588 0.22003846
0.19782029 0.17993717 0.34780286
0.97902498 0.17255846 0.68951762
0.18698912 0.18030893 0.64882324
0.98982439 0.95247355 0.72262147
0.15573544 0.12480318 0.88106113
0.10275379 0.41441385 0.05630978
0.18863350 0.57311037 0.13841649
0.02290278 0.32356550 0.21391681
0.17992738 0.53839839 0.39055033
-0.00199723 0.42137566 0.65919434
0.26176922 0.40254461 0.78660761
0.95786134 0.29781142 0.91278878
0.11884172 0.50908249 0.85539580
0.88472078 0.58314826 0.96000459
0.19036571 0.88759675 0.11238963
0.02369735 0.70924701 0.18106841
0.11055390 0.82916298 0.31371037
0.98250377 0.63390454 0.41952702
0.06532902 0.80168822 0.55606852
0.05682602 0.70612758 0.80351996
0.29144844 0.06858923 0.03532963
0.56793524 0.20677844 0.14749804
0.47969749 0.89968883 0.30408464
0.51394418 0.10327754 0.35078968
0.34718601 0.11715726 0.52486628
0.54886446 0.17419218 0.67554798
0.25807772 0.84812314 0.68319738
0.48890021 0.13779836 0.90023011
0.44781488 0.43200154 0.15492757
0.49742473 0.63377296 0.18386661
0.37280201 0.26699798 0.29006524
0.54816925 0.52934048 0.44169718
0.14091418 0.34173712 0.49175389
0.49009123 0.44710305 0.66068161
0.36072518 0.30193931 0.54569602
0.44606617 0.42918002 0.90181794
0.26738572 0.69065689 0.93515344
0.64589588 0.69846233 0.00806742
0.38876622 0.79621656 0.11866227
0.29889676 0.82463721 0.46850589
0.34903998 0.62784420 0.49596958
0.31779236 0.58672215 0.74370971
0.41875368 0.78076873 0.80946720
0.68640590 0.93915340 0.02377611
0.85334321 0.21280038 0.10102928
0.69781874 0.03970163 0.21466442
0.90407225 0.14291815 0.29045327
0.75552713 0.98621684 0.45984932
0.80875186 0.17542330 0.52827546
0.52831685 -0.02055357 0.75873110
0.80296331 0.06216415 0.97615188
0.71195938 0.34882762 0.06473963
0.93029639 0.51766220 0.20168571
0.60643688 0.35756232 0.29316850
0.77651279 0.48300607 0.36241303
0.65293525 0.35908708 0.53306271
0.86143784 0.48943027 0.56899658
0.62387221 0.32342043 0.79581305
0.80084156 0.45718065 0.90908097
0.52946825 0.60744343 0.82418895
0.84668108 0.78669341 0.05597403
0.66248676 0.66104603 0.34792230
0.82771067 0.80023161 0.45743683
0.63151318 0.79558814 0.74556062
0.83243678 0.84456284 0.83509633
0.15035846 0.16653100 0.08101259
0.22899282 0.80779393 0.35451151
0.17734635 0.77667062 0.61541024
0.15786673 0.86046202 0.87258342
0.15801958 0.75531023 0.87645876
0.06383185 0.91090846 0.85418142
0.38069917 0.13659261 0.97142464
0.42670188 0.54894753 0.42228436
0.36317004 0.66980312 0.83776666
0.51691136 0.81470530 0.02497089
0.60032051 0.84694968 0.97736354
0.38321597 0.87948569 0.39443651
0.63979487 0.85081923 0.45985063
0.42258266 0.90744766 0.80250536
0.93758104 0.24614611 0.22573302
0.71650572 0.26006835 0.54781992
0.68217027 0.32174946 0.92464732
0.70960231 0.39393899 0.84491413
0.92706109 0.84814820 0.95501964
0.77576684 0.80585801 0.25310080
0.67858361 0.62654391 0.66701732
0.92669134 0.75764452 0.86253563
0.07066177 0.05579055 0.89092991
0.08503951 0.12612242 0.12498328
0.12138365 0.31494965 0.14675865
0.23884022 0.15485954 0.10888342
0.13283743 0.09895416 0.31107460
0.28010029 0.13515895 0.42428604
0.13009458 0.25592195 0.40640831
0.26671837 0.24023006 0.26988242
0.07818873 0.18108326 0.61211701
0.25966698 0.09743656 0.61972360
0.98615519 0.24644348 0.78881351
0.38104831 0.30414102 0.41668436
0.98035905 0.06404720 0.71728536
0.24600230 0.06489763 0.91051963
0.14067207 0.20362707 0.97851206
0.18118625 0.19626109 0.77967850
0.08038882 0.51243284 0.98372110
0.19363620 0.46205770 0.11190233
0.08656031 0.62604670 0.13539115
0.25435889 0.62569338 0.04934572
0.04828374 0.36002751 0.56096723
0.19012858 0.42654243 0.42561423
0.06736528 0.55373778 0.41120106
0.21646370 0.56914074 0.26909658
0.08148838 0.43008038 0.74821928
0.23260172 0.28845189 0.57696942
0.19652783 0.41948572 0.89454942
0.24467702 0.59275065 0.47077718
0.35765820 0.37929808 0.83663040
0.22649426 0.57631771 0.83799995
0.93407754 0.67736183 0.92648821
0.27279748 0.47851969 0.69034164
0.19449977 0.88103000 0.97694835
0.28353309 0.82881971 0.16087123
0.05538662 0.96608648 0.08872827
0.25270047 0.98813298 0.11417970
0.10298058 0.80419164 0.16158954
0.13394821 0.93937820 0.25570484
0.47085419 0.85697270 0.18818980
0.03349851 0.69756079 0.51409964
0.02301204 0.90362366 0.61037881
0.07289543 0.86000884 0.43592335
0.04774358 0.75708656 0.68969101
0.22356598 0.89806743 0.79486545
0.51649089 0.18458446 0.02661392
0.64379365 0.12517472 0.14792690
0.54013505 0.43021285 0.23382760
0.61417669 0.31027992 0.13128736
0.48649411 0.00710879 0.29169720
0.62686236 0.08596133 0.34556935
0.44754821 0.17895399 0.25482168
0.57969866 0.25102963 0.31174165
0.44870151 0.09503441 0.46401314
0.53788923 0.06151756 0.66351805
0.38988118 0.20367688 0.59552971
0.57750279 0.23331023 0.55569439
0.47368224 0.18939939 0.78131323
0.54370748 0.04208925 0.86867018
0.63496483 0.22073434 0.74741485
0.43191336 0.40099785 0.02832447
0.43453038 0.54134078 0.16458553
0.41353904 0.70301132 0.18460581
0.61816418 0.65516436 0.89264743
0.38143080 0.35535246 0.21430584
0.58046805 0.40996724 0.43457984
0.55958291 0.64570224 0.29511187
0.41242051 0.36994688 0.62318249
0.59602859 0.39912371 0.64453532
0.48996954 0.51669228 0.55602376
0.62668700 0.61029181 0.46899565
0.51948837 0.37588560 0.81294090
0.48771657 0.53386142 0.92238405
0.44548328 0.52514564 0.74202516
0.61151042 0.57605257 0.72296608
0.58642788 0.64604406 0.09983627
0.35413784 0.76892917 -0.00724319
0.56884206 0.84056139 0.40329553
0.63232326 0.95446410 0.14757042
0.36818411 0.73712424 0.47693726
0.70332027 0.78115379 0.46793491
0.27580975 0.90310048 0.56565523
0.66056704 0.92723503 0.50930352
0.34565819 0.62697145 0.62746016
0.52762220 0.73957165 0.77105180
0.37038579 0.81443612 0.68904020
0.71431264 0.01197848 0.91255114
0.78676409 0.16797822 0.99486335
0.78967018 0.29814839 0.13274795
0.94214093 0.22563517 0.01193806
0.81478986 0.12875833 0.20461527
0.96615539 0.04868673 0.27189756
0.86738800 0.15750021 0.41483230
0.75731016 0.07409092 0.53714577
0.88853996 0.19090565 0.61859331
0.95706167 0.52461418 0.63168342
0.60455532 0.90153216 0.71943967
0.90878290 0.03390805 0.95277027
0.86532213 0.35300338 0.89305099
0.75012169 0.45143664 0.04276730
0.01649411 0.43758391 0.18383948
0.90769435 0.55477193 0.08371822
0.91266117 0.50236941 0.87687756
0.70755184 0.40470703 0.29971577
0.85828276 0.45486479 0.27320890
0.74636948 0.58832288 0.31938790
0.94947141 0.60864455 0.27739175
0.74904535 0.44871176 0.49836999
0.88476763 0.38726166 0.63147194
0.75470348 0.59577237 0.63580004
0.88395717 0.54175319 0.44970142
0.04682806 0.35373312 0.96360163
0.77644785 0.57867012 0.92766305
0.05997362 0.59543949 0.79605809
0.75297273 0.71894851 0.04423700
0.92567610 0.73105663 0.12791206
0.77268093 0.00602168 0.09053514
0.70415221 0.75443622 0.26704252
0.03055582 0.73852609 0.31386873
0.75324852 0.98027532 0.32389456
0.79461420 0.84350637 0.16507775
0.83896745 0.81753875 0.32796200
0.87212039 0.70715317 0.47663116
0.65820971 0.71481723 0.65354791
0.83398190 0.90538870 0.50167959
0.74069280 0.80789666 0.77402478
0.77783275 0.86448645 0.96181191
0.88219427 0.91857966 0.75430174
KC2P opt. all (VASP)
1
14.311285 0.000646 0.169584
0.003103 14.565185 0.019075
0.143857 0.015250 12.304197
Si C O
67 22 127
Direct configuration= 22
0.00064725 0.96687317 0.97074531
0.07192698 0.03577205 0.21890742
0.19853394 0.17990019 0.34823311
0.97931934 0.17188816 0.68879263
0.18730402 0.17987038 0.64862905
0.98993659 0.95172827 0.72237144
0.15713264 0.12571336 0.88004162
0.10374879 0.41399362 0.05350441
0.18880771 0.57352296 0.13834223
0.02213690 0.32346459 0.21059187
0.17980921 0.53847389 0.39058828
-0.00336419 0.42338915 0.65993449
0.26255883 0.40466309 0.78995478
0.95876310 0.29653252 0.91269943
0.11710955 0.50988823 0.85449129
0.88451541 0.58144200 0.95905969
0.18958026 0.88683467 0.11369258
0.02383608 0.70931150 0.18220599
0.11086507 0.82938918 0.31393218
0.98132837 0.63301361 0.42001923
0.06595909 0.80254028 0.55486969
0.05880457 0.70714696 0.80370247
0.29170055 0.06879021 0.03614630
0.56820738 0.20714692 0.14722023
0.47663142 0.90049791 0.30256960
0.51384942 0.10253963 0.35010679
0.34753220 0.11704360 0.52428824
0.54986049 0.17344606 0.67529384
0.25793013 0.84815320 0.68353723
0.48856183 0.13751129 0.90081893
0.44804100 0.43194360 0.15498418
0.49734012 0.63341234 0.18443253
0.37304260 0.26647199 0.28987548
0.54640188 0.53010468 0.44159822
0.14135073 0.34161369 0.49086442
0.49045422 0.44611348 0.66161061
0.36080248 0.30228068 0.54544048
0.44903479 0.42938632 0.90205117
0.26953703 0.69095168 0.93569862
0.64695643 0.69749085 0.00758565
0.38769007 0.79622784 0.11739888
0.29814303 0.82443903 0.46968046
0.34778156 0.62780321 0.49607884
0.31709438 0.58718856 0.74367682
0.41822335 0.78080633 0.81049877
0.68676429 0.93805711 0.02518194
0.85508586 0.21271988 0.10264121
0.69792534 0.04020221 0.21566531
0.90452398 0.14243316 0.29075458
0.75536269 0.98635965 0.45962186
0.80832907 0.17527723 0.52870324
0.52769973 -0.02146505 0.75857645
0.80161752 0.06193977 0.97723635
0.71268442 0.34928091 0.06522055
0.92986607 0.51824093 0.20223425
0.60647262 0.35826689 0.29328815
0.77828036 0.48269388 0.36185089
0.65337951 0.36044046 0.53236214
0.85994511 0.48989907 0.56785068
0.62636717 0.32356886 0.79625083
0.80146332 0.45571191 0.90928294
0.52816330 0.60759763 0.82521569
0.84758025 0.78703935 0.05685690
0.66300669 0.66019020 0.34772048
0.82704022 0.80121457 0.45815562
0.63095880 0.79455873 0.74595458
0.83037590 0.84402644 0.83580399
0.15202217 0.16692256 0.07839248
0.22937524 0.80798889 0.35610320
0.17810378 0.77738372 0.61435496
0.15823751 0.85954033 0.87458384
0.15965112 0.75448319 0.87683602
0.06413083 0.90967251 0.85510615
0.38073550 0.13678832 0.97260140
0.42538668 0.54650403 0.42409382
0.36506059 0.66915111 0.83788198
0.51740026 0.81540609 0.02494833
0.60006366 0.84675187 0.97878464
0.38206723 0.88049922 0.39323722
0.63986471 0.85167965 0.45759348
0.42104012 0.90820936 0.80245912
0.93754950 0.24487474 0.22489429
0.71423293 0.25884532 0.54675126
0.68178166 0.32332023 0.92225881
0.70889978 0.39404784 0.84453904
0.92982766 0.84509148 0.95322242
0.77525863 0.80427630 0.25368775
0.67839470 0.62567266 0.66866633
0.92902626 0.75987354 0.86914807
0.07142647 0.05545164 0.89089087
0.08215625 0.12692746 0.12566199
0.12059578 0.31422852 0.14518958
0.23613313 0.15499744 0.11014423
0.13218136 0.09893164 0.30996802
0.28030640 0.13557590 0.42453635
0.12952728 0.25530794 0.40836295
0.26653765 0.23930199 0.26930394
0.07869349 0.18051886 0.61210768
0.26014462 0.09561268 0.62016681
0.98643487 0.24397656 0.79112928
0.38112068 0.30340620 0.41703601
0.98193761 0.06321325 0.71613789
0.24790106 0.06542446 0.91123574
0.14096514 0.20366428 0.97914107
0.18230351 0.19713585 0.77868105
0.07945154 0.51305606 0.98299557
0.19436278 0.46291070 0.11044742
0.08568450 0.62576254 0.13559721
0.25374012 0.62697678 0.04857659
0.04896694 0.36221103 0.56072885
0.19023971 0.42647602 0.42570490
0.06761291 0.55344271 0.41014197
0.21631804 0.57049487 0.26910638
0.07912340 0.43163432 0.75013556
0.23173332 0.28794020 0.57832386
0.19441988 0.41773123 0.89361922
0.24253121 0.59349174 0.47176674
0.35785781 0.37961835 0.84014785
0.22526436 0.57564793 0.83711440
0.93354119 0.67842999 0.92778618
0.27256901 0.47734285 0.69100038
0.19506842 0.88183126 0.97754944
0.28237644 0.82820252 0.16153262
0.05354223 0.96689827 0.08928696
0.25168892 0.98814827 0.11530740
0.10393076 0.80377277 0.16030499
0.13380912 0.93902468 0.25513257
0.47040113 0.85688406 0.18560075
0.03394346 0.69836775 0.51274865
0.02247809 0.90409464 0.61051827
0.07268166 0.86140264 0.43587016
0.05007060 0.75795695 0.68908895
0.22220347 0.89840264 0.79557630
0.51578380 0.18570857 0.02668239
0.64313647 0.12613619 0.14794243
0.53948922 0.43208654 0.23456904
0.61381822 0.31175765 0.13038207
0.48666357 0.00753270 0.28823260
0.62646255 0.08608872 0.34567143
0.44778492 0.17881518 0.25478669
0.57971414 0.25210607 0.30965991
0.44957463 0.09480063 0.46351755
0.53811520 0.06017960 0.66336627
0.38911447 0.20368678 0.59551556
0.57672181 0.23239531 0.55655869
0.47446143 0.18864554 0.78191304
0.54440981 0.04166281 0.86813297
0.63584269 0.22025513 0.74680830
0.43399290 0.39983620 0.02873906
0.43356348 0.54160653 0.16381914
0.41252414 0.70305320 0.18405514
0.61854388 0.65628186 0.89237622
0.38213547 0.35550599 0.21410169
0.58046660 0.41050007 0.43434797
0.55935476 0.64603562 0.29459988
0.41118838 0.37101813 0.62279374
0.59593523 0.39853296 0.64290348
0.48974422 0.51736640 0.55675648
0.62701006 0.61026155 0.46639902
0.51982557 0.37711754 0.81059382
0.48939305 0.53357173 0.92320602
0.44509382 0.52496756 0.74371687
0.61182071 0.57581366 0.72277417
0.58589765 0.64645017 0.09940549
0.35277220 0.77054880 -0.00840432
0.56837483 0.84059430 0.39978704
0.63277860 0.95462271 0.14948062
0.36907471 0.73699349 0.47733896
0.70256033 0.78159342 0.46667975
0.27369507 0.90336746 0.56613858
0.65868640 0.92772481 0.50521733
0.34598129 0.62673773 0.62640317
0.52787329 0.74241003 0.77158242
0.37176095 0.81735330 0.68958041
0.71354358 0.01142453 0.91480249
0.78671211 0.16845061 0.99833562
0.79025545 0.29869487 0.13407198
0.94285159 0.22361885 0.01202242
0.81497873 0.12818541 0.20414932
0.96636583 0.04811758 0.27101368
0.86766276 0.15656946 0.41500778
0.75736260 0.07411520 0.53824433
0.88827983 0.19119207 0.61833472
0.95688320 0.52662781 0.63112005
0.60401212 0.90057525 0.71864257
0.90851892 0.03340254 0.95229944
0.86498838 0.35115426 0.89582869
0.75151658 0.45117213 0.04319826
0.01699964 0.43802375 0.18195971
0.90671752 0.55645982 0.08433340
0.91217506 0.50069407 0.87641191
0.70843676 0.40563213 0.30056957
0.86078822 0.45306135 0.27350553
0.74664659 0.58771477 0.31780935
0.94840124 0.61013511 0.27637147
0.75072809 0.44819585 0.49916341
0.88761192 0.38742472 0.63071955
0.75649008 0.59439865 0.63741179
0.88380793 0.54059290 0.44882308
0.04592063 0.35409432 0.96240390
0.77568831 0.57660598 0.92776460
0.05887454 0.59740661 0.79611990
0.75363546 0.71862398 0.04446851
0.92601269 0.73235773 0.12986103
0.77287772 0.00513961 0.09278808
0.70383662 0.75238436 0.26715882
0.03083115 0.73950113 0.31287884
0.75401445 0.98130538 0.32390667
0.79388843 0.84454640 0.16325502
0.83927385 0.81740587 0.32634185
0.87208707 0.70614833 0.47621376
0.65853685 0.71406354 0.65269305
0.83435683 0.90490005 0.50007525
0.73933292 0.80640765 0.77695704
0.77946499 0.86294106 0.96216751
0.88176368 0.91834327 0.75597420
KC2P opt. all (VASP)
1
14.290493 0.012780 0.176804
0.015603 14.557150 0.006803
0.149769 0.004986 12.312633
Si C O
67 22 127
Direct configuration= 23
0.00129441 0.96863762 0.97083594
0.07130097 0.03523500 0.21765395
0.19932614 0.17985888 0.34870941
0.97964704 0.17114381 0.68798840
0.18765411 0.17938346 0.64841324
0.99006192 0.95090122 0.72209356
0.15868352 0.12672118 0.87891196
0.10485501 0.41352462 0.05039470
0.18900078 0.57398048 0.13826025
0.02128800 0.32335094 0.20690781
0.17967794 0.53855778 0.39063047
-0.00488395 0.42562448 0.66075751
0.26343228 0.40701492 0.79366551
0.95976546 0.29511296 0.91259859
0.11518605 0.51078287 0.85349085
0.88428930 0.57954866 0.95801103
0.18870835 0.88599082 0.11513611
0.02398959 0.70938373 0.18346655
0.11121027 0.82964000 0.31417802
0.98002396 0.63202658 0.42056446
0.06665837 0.80348415 0.55354172
0.06100030 0.70827629 0.80390455
0.29197995 0.06901354 0.03705132
0.56850931 0.20755526 0.14691259
0.47322718 0.90139696 0.30089342
0.51374514 0.10172064 0.34934939
0.34791689 0.11691681 0.52364739
0.55096710 0.17261734 0.67501086
0.25776611 0.84818691 0.68391395
0.48818615 0.13719352 0.90147132
0.44829209 0.43187918 0.15504672
0.49724626 0.63301275 0.18505933
0.37331026 0.26588815 0.28966452
0.54443899 0.53095386 0.44149040
0.14183589 0.34147576 0.48987839
0.49085774 0.44501606 0.66263884
0.36088811 0.30265912 0.54515762
0.45233045 0.42961289 0.90230802
0.27192506 0.69127730 0.93630174
0.64813497 0.69641192 0.00705017
0.38649576 0.79624035 0.11599956
0.29730589 0.82422063 0.47098227
0.34638437 0.62775885 0.49620063
0.31631904 0.58770653 0.74364126
0.41763408 0.78084920 0.81164223
0.68716260 0.93684164 0.02673846
0.85702007 0.21263026 0.10442629
0.69804284 0.04075814 0.21677486
0.90502583 0.14189497 0.29108771
0.75518008 0.98651805 0.45937006
0.80785962 0.17511584 0.52917738
0.52701542 -0.02247580 0.75840453
0.80012310 0.06169274 0.97843866
0.71348880 0.34978349 0.06575348
0.92938756 0.51888369 0.20284295
0.60651164 0.35904856 0.29342142
0.78024332 0.48234569 0.36122659
0.65387185 0.36194097 0.53158691
0.85828785 0.49041956 0.56658226
0.62913692 0.32373175 0.79673458
0.80215485 0.45408219 0.90950488
0.52671390 0.60777050 0.82635438
0.84857789 0.78742300 0.05783502
0.66358479 0.65924020 0.34749565
0.82629468 0.80230608 0.45895352
0.63034405 0.79341750 0.74639043
0.82808797 0.84343360 0.83658888
0.15387004 0.16735372 0.07548846
0.22979901 0.80820597 0.35786694
0.17894454 0.77817344 0.61318585
0.15864918 0.85851896 0.87679939
0.16146314 0.75356462 0.87725225
0.06446350 0.90830182 0.85612944
0.38077518 0.13700623 0.97390556
0.42392789 0.54379570 0.42609724
0.36716012 0.66842630 0.83800797
0.51794245 0.81618310 0.02492375
0.59977810 0.84653366 0.98035935
0.38079143 0.88162371 0.39190998
0.63994240 0.85263250 0.45509311
0.41932685 0.90905561 0.80240958
0.93751595 0.24346377 0.22396361
0.71171107 0.25748970 0.54556719
0.68134980 0.32506140 0.91961387
0.70811985 0.39416892 0.84412394
0.93290271 0.84169693 0.95122613
0.77469554 0.80252246 0.25433687
0.67818506 0.62470746 0.67049288
0.93161396 0.76234903 0.87647628
0.07227580 0.05507500 0.89084679
0.07895409 0.12782341 0.12641664
0.11972232 0.31342807 0.14345062
0.23312692 0.15515357 0.11154313
0.13145343 0.09890642 0.30874217
0.28053477 0.13603845 0.42481401
0.12889718 0.25462863 0.41052864
0.26633806 0.23827217 0.26866209
0.07925441 0.17989231 0.61209646
0.26067636 0.09358927 0.62065581
0.98674663 0.24124128 0.79369278
0.38120154 0.30259123 0.41742490
0.98369142 0.06228598 0.71486455
0.25000842 0.06600783 0.91202865
0.14129024 0.20370576 0.97983796
0.18354359 0.19810463 0.77757596
0.07841065 0.51374771 0.98219280
0.19516932 0.46385534 0.10883563
0.08471229 0.62544817 0.13582579
0.25305229 0.62840051 0.04772597
0.04972364 0.36463259 0.56046647
0.19036311 0.42640233 0.42580524
0.06788854 0.55311441 0.40896792
0.21615512 0.57199720 0.26911870
0.07649550 0.43336152 0.75226202
0.23076907 0.28737423 0.57982476
0.19208144 0.41578599 0.89258797
0.24014775 0.59431635 0.47286535
0.35807773 0.37997597 0.84404582
0.22389980 0.57490532 0.83613318
0.93294423 0.67961632 0.92922589
0.27231613 0.47603798 0.69172930
0.19569883 0.88272008 0.97821598
0.28109252 0.82751927 0.16226558
0.05149353 0.96780076 0.08990799
0.25056537 0.98816686 0.11655765
0.10498660 0.80330640 0.15888056
0.13365524 0.93863222 0.25449814
0.46989925 0.85678427 0.18273195
0.03443730 0.69926163 0.51125213
0.02188479 0.90461767 0.61067361
0.07244311 0.86294900 0.43581275
0.05265368 0.75892016 0.68842126
0.22069013 0.89877614 0.79636518
0.51499773 0.18695624 0.02675983
0.64240597 0.12720335 0.14796101
0.53877022 0.43416619 0.23539293
0.61341928 0.31339663 0.12938061
0.48685274 0.00800038 0.28439372
0.62601850 0.08623043 0.34578492
0.44804786 0.17866096 0.25474763
0.57973123 0.25329873 0.30735417
0.45054442 0.09454021 0.46296762
0.53836733 0.05869504 0.66319660
0.38826322 0.20369838 0.59550035
0.57585517 0.23138160 0.55751599
0.47532695 0.18780902 0.78257647
0.54519017 0.04118879 0.86753683
0.63681802 0.21972235 0.74613515
0.43630258 0.39854608 0.02919606
0.43249004 0.54190161 0.16297074
0.41139751 0.70310013 0.18344559
0.61896456 0.65752105 0.89207658
0.38291778 0.35567558 0.21387519
0.58046461 0.41109101 0.43409156
0.55910136 0.64640528 0.29403301
0.40981960 0.37220726 0.62236478
0.59583277 0.39787655 0.64109466
0.48949317 0.51811495 0.55756923
0.62736983 0.61022587 0.46352142
0.52019982 0.37848225 0.80799400
0.49125430 0.53324955 0.92411556
0.44466088 0.52477153 0.74559154
0.61216549 0.57554822 0.72256108
0.58530878 0.64690082 0.09892886
0.35125503 0.77234585 -0.00968853
0.56785747 0.84062874 0.39589953
0.63328323 0.95479964 0.15159725
0.37006347 0.73684798 0.47778342
0.70171671 0.78208086 0.46528979
0.27134679 0.90366575 0.56667573
0.65659962 0.92826684 0.50069097
0.34634067 0.62647743 0.62523146
0.52814933 0.74555895 0.77217312
0.37328495 0.82058871 0.69018113
0.71268930 0.01081222 0.91729717
0.78665257 0.16897715 0.00218382
0.79090424 0.29930155 0.13553936
0.94364235 0.22138152 0.01211344
0.81518911 0.12754935 0.20363230
0.96660033 0.04748540 0.27003354
0.86796856 0.15553683 0.41520113
0.75742036 0.07414285 0.53946164
0.88799086 0.19150985 0.61804862
0.95668351 0.52886138 0.63049790
0.60341019 0.89951359 0.71775865
0.90822646 0.03284164 0.95177736
0.86461834 0.34910518 0.89890507
0.75306533 0.45087784 0.04367470
0.01756128 0.43850995 0.17987684
0.90563124 0.55833353 0.08501739
0.91163701 0.49883561 0.87589451
0.70941809 0.40665826 0.30151608
0.86357140 0.45105882 0.27383090
0.74695542 0.58703881 0.31605935
0.94721217 0.61178885 0.27524302
0.75259651 0.44762268 0.50004108
0.89076998 0.38760271 0.62988426
0.75847423 0.59287435 0.63919534
0.88364362 0.53930524 0.44784869
0.04491331 0.35449493 0.96107759
0.77484680 0.57431682 0.92787551
0.05765251 0.59958980 0.79619105
0.75437146 0.71826358 0.04472432
0.92638445 0.73380220 0.13202182
0.77309607 0.00416250 0.09528360
0.70348799 0.75010846 0.26728582
0.03113637 0.74058186 0.31178274
0.75486392 0.98244745 0.32392066
0.79308245 0.84569949 0.16123670
0.83961480 0.81725707 0.32454620
0.87205114 0.70503334 0.47575024
0.65890108 0.71322655 0.65174481
0.83477418 0.90435651 0.49829672
0.73782323 0.80475902 0.78020566
0.78127841 0.86122558 0.96255900
0.88128515 0.91808257 0.75782751
KC2P opt. all (VASP)
1
14.257281 0.021790 0.189125
0.024862 14.552435 -0.001828
0.159955 -0.002235 12.319978
Si C O
67 22 127
Direct configuration= 24
0.00216148 0.97028782 0.96985804
0.07176168 0.03483752 0.21647003
0.19847545 0.17828008 0.34887315
0.98004176 0.17065783 0.68787748
0.18814800 0.17914432 0.64724527
0.98981238 0.94949020 0.72307744
0.15954796 0.12722511 0.87891096
0.10595742 0.41367978 0.04771863
0.18914467 0.57441465 0.13787692
0.02069722 0.32350636 0.20366350
0.17876348 0.53823443 0.39003136
-0.00456687 0.42830289 0.66102852
0.26416796 0.41025987 0.79667971
0.96031100 0.29319914 0.91312843
0.11324569 0.51197036 0.85198632
0.88450113 0.58016198 0.95757384
0.18827144 0.88555571 0.11619890
0.02481966 0.70966017 0.18485639
0.11111523 0.83060348 0.31404433
0.97886768 0.63192294 0.42087954
0.06712321 0.80444300 0.55271786
0.06288370 0.70957061 0.80408796
0.29227618 0.06870125 0.03822215
0.56882278 0.20819824 0.14694540
0.47072331 0.90220709 0.29962176
0.51366533 0.10089786 0.34820657
0.34831293 0.11661216 0.52353852
0.55244536 0.17220729 0.67542531
0.25788289 0.84865802 0.68472377
0.48783162 0.13660043 0.90221478
0.44865658 0.43216897 0.15516919
0.49676213 0.63259458 0.18438209
0.37348636 0.26610921 0.28926891
0.54317144 0.53176868 0.44131732
0.14261492 0.34171309 0.48957515
0.49050846 0.44397692 0.66371143
0.36047755 0.30244271 0.54560115
0.45431961 0.42922312 0.90236736
0.27380673 0.69169300 0.93767546
0.64929962 0.69638341 0.00710499
0.38577927 0.79571284 0.11419196
0.29757370 0.82446433 0.47205142
0.34536599 0.62765696 0.49556461
0.31603596 0.58719098 0.74349775
0.41689243 0.78120711 0.81247633
0.68725689 0.93614699 0.02816344
0.85808077 0.21238595 0.10555128
0.69809324 0.04168706 0.21747665
0.90456963 0.14120535 0.29113550
0.75555996 0.98669373 0.45821657
0.80717773 0.17502782 0.52882637
0.52606186 -0.02291575 0.75843317
0.79876978 0.06179251 0.98032968
0.71386614 0.34896562 0.06372751
0.92931815 0.51947213 0.20308289
0.60715003 0.36078405 0.29374383
0.78199615 0.48240275 0.35974634
0.65483311 0.36289465 0.53072508
0.85754148 0.49075142 0.56758238
0.62832034 0.32201690 0.79514038
0.80216291 0.45192210 0.90951238
0.52446546 0.60824566 0.82754293
0.84928871 0.78781279 0.05863507
0.66375789 0.65758154 0.34698199
0.82559047 0.80087542 0.45894399
0.62997955 0.79287464 0.74630933
0.82758743 0.84377633 0.83687439
0.15088100 0.16658584 0.07487329
0.23010771 0.80842844 0.35879579
0.17940552 0.77880041 0.61196080
0.15899972 0.85706623 0.87948084
0.16275788 0.75330873 0.87729471
0.06414801 0.90772143 0.85696050
0.38061445 0.13694309 0.97537886
0.42220686 0.54147819 0.42794352
0.36964809 0.66803760 0.83774087
0.52241355 0.81797964 0.02230462
0.59639758 0.84463665 0.98405399
0.37869864 0.88268996 0.39053325
0.63873176 0.85223930 0.45110109
0.41783585 0.90951009 0.80224173
0.93806744 0.24234801 0.22409624
0.70893266 0.25704387 0.54412438
0.68133766 0.32742489 0.91995180
0.70969490 0.39548212 0.84501448
0.93565144 0.83778398 0.94996133
0.77653995 0.80214096 0.25346162
0.67936429 0.62341523 0.67189720
0.93470807 0.76576210 0.88237048
0.07384601 0.05550690 0.89072327
0.07828991 0.12977234 0.12473246
0.11915102 0.31327376 0.14134027
0.23256511 0.15498914 0.11269152
0.13190297 0.09982942 0.30834068
0.28034571 0.13624570 0.42497370
0.12842836 0.25408607 0.41192305
0.26638432 0.23781499 0.26813956
0.08004472 0.17945819 0.61213697
0.26112084 0.09242478 0.62043670
0.98701356 0.23878726 0.79524399
0.38122806 0.30201486 0.41724175
0.98476441 0.06117965 0.71383948
0.25175042 0.06666964 0.91256213
0.14174972 0.20361021 0.97982230
0.18472518 0.19831415 0.77737781
0.07761198 0.51431933 0.98067579
0.19582886 0.46458654 0.10784878
0.08463928 0.62475893 0.13621714
0.25243543 0.62957426 0.04746949
0.05093133 0.36673170 0.56051810
0.19066648 0.42621024 0.42573547
0.06746058 0.55319328 0.40793790
0.21597804 0.57294296 0.26879803
0.07404046 0.43465056 0.75399670
0.23037402 0.28716336 0.58074538
0.18979125 0.41396252 0.89133395
0.23849070 0.59568126 0.47404230
0.35971779 0.38012964 0.84833149
0.22240335 0.57441094 0.83543429
0.93179651 0.67942381 0.93152574
0.27201208 0.47456928 0.69242293
0.19578672 0.88371118 0.97865554
0.28010317 0.82715197 0.16288505
0.04953344 0.96857807 0.09065457
0.25021434 0.98894614 0.11665808
0.10570190 0.80248428 0.15828295
0.13304728 0.93776826 0.25355780
0.46904707 0.85745993 0.18117319
0.03445202 0.69937167 0.50928938
0.02128710 0.90502012 0.61039128
0.07244342 0.86417901 0.43551088
0.05504938 0.75918076 0.68855827
0.21991271 0.89942075 0.79665764
0.51450633 0.18791518 0.02668603
0.64202404 0.12768472 0.14845941
0.53868781 0.43572908 0.23620638
0.61309096 0.31504031 0.12872967
0.48663354 0.00881268 0.28114366
0.62578427 0.08635763 0.34564067
0.44822535 0.17802182 0.25480091
0.57992954 0.25441195 0.30500260
0.45083809 0.09400280 0.46271719
0.53870208 0.05791540 0.66232733
0.38765583 0.20366760 0.59550744
0.57584170 0.22972744 0.55830534
0.47550817 0.18749351 0.78333433
0.54540936 0.04064215 0.86772559
0.63770157 0.21912555 0.74517543
0.43881616 0.39724323 0.02932208
0.43177580 0.54211633 0.16236619
0.41045237 0.70298698 0.18302468
0.61881680 0.65822411 0.89137659
0.38351805 0.35540641 0.21400719
0.58080268 0.41166838 0.43371576
0.55920834 0.64651720 0.29399763
0.40896799 0.37348826 0.62217062
0.59634654 0.39762214 0.63953000
0.48960131 0.51874008 0.55884257
0.62730853 0.60954937 0.46147998
0.52101651 0.37916605 0.80554444
0.49377198 0.53312331 0.92517073
0.44452063 0.52454252 0.74705031
0.61266888 0.57558967 0.72202570
0.58468066 0.64691809 0.09851570
0.34970789 0.77399997 -0.01104650
0.56824243 0.84048235 0.39305232
0.63355326 0.95482180 0.15362589
0.37078940 0.73571503 0.47849549
0.70054177 0.78289363 0.46389094
0.26948744 0.90412813 0.56709514
0.65502923 0.92979905 0.49787131
0.34621163 0.62616595 0.62549714
0.52756084 0.74729426 0.77285045
0.37456412 0.82343789 0.69151181
0.71206061 0.01014929 0.91954641
0.78665016 0.16883735 0.00503962
0.79116357 0.29997935 0.13667276
0.94461773 0.21964136 0.01204010
0.81543120 0.12719331 0.20433330
0.96652036 0.04680847 0.26973537
0.86828759 0.15491585 0.41555448
0.75716302 0.07290414 0.54046743
0.88801031 0.19177816 0.61817420
0.95593219 0.53183033 0.62930740
0.60345579 0.89847331 0.71679660
0.90788180 0.03209776 0.95134744
0.86390428 0.34756352 0.90145684
0.75442041 0.45057399 0.04433930
0.01745796 0.43889913 0.17791336
0.90469616 0.55941352 0.08576325
0.91166702 0.49697534 0.87514649
0.70965149 0.40715085 0.30232156
0.86601276 0.44964540 0.27422333
0.74700392 0.58618308 0.31493117
0.94671202 0.61302968 0.27530311
0.75444149 0.44712527 0.50026810
0.89078412 0.38738405 0.62876848
0.75848396 0.59177241 0.64108197
0.88319316 0.53788412 0.44746712
0.04394625 0.35452657 0.96039327
0.77407919 0.57269387 0.92750380
0.05666199 0.60085366 0.79664266
0.75463821 0.71688142 0.04477748
0.92585406 0.73556272 0.13322089
0.77374656 0.00319784 0.09680874
0.70301024 0.74869263 0.26688114
0.03192245 0.74161927 0.31108495
0.75574838 0.98362740 0.32470066
0.79177522 0.84581123 0.16190994
0.83863187 0.81682236 0.32193124
0.87187480 0.70460986 0.47517334
0.65950817 0.71185251 0.65072579
0.83464632 0.90593413 0.49760891
0.73653444 0.80307564 0.78266516
0.78273154 0.86067544 0.96350691
0.88066418 0.91789739 0.75907708
KC2P opt. all (VASP)
1
14.254771 0.022471 0.190056
0.025561 14.552079 -0.002480
0.160725 -0.002781 12.320533
Si C O
67 22 127
Direct configuration= 25
0.00222714 0.97041250 0.96978419
0.07179666 0.03480741 0.21638055
0.19841108 0.17816077 0.34888550
0.98007169 0.17062106 0.68786904
0.18818548 0.17912618 0.64715700
0.98979350 0.94938357 0.72315171
0.15961342 0.12726317 0.87891085
0.10604107 0.41369136 0.04751642
0.18915557 0.57444746 0.13784798
0.02065263 0.32351802 0.20341850
0.17869426 0.53821000 0.38998616
-0.00454300 0.42850538 0.66104911
0.26422337 0.41050528 0.79690750
0.96035240 0.29305444 0.91316830
0.11309872 0.51206017 0.85187290
0.88451717 0.58020832 0.95754084
0.18823831 0.88552288 0.11627919
0.02488245 0.70968108 0.18496132
0.11110799 0.83067632 0.31403429
0.97878007 0.63191518 0.42090343
0.06715842 0.80451544 0.55265564
0.06302630 0.70966838 0.80410174
0.29229857 0.06867767 0.03831055
0.56884650 0.20824683 0.14694788
0.47053365 0.90226840 0.29952594
0.51365938 0.10083561 0.34812021
0.34834296 0.11658911 0.52353025
0.55255735 0.17217624 0.67545648
0.25789167 0.84869366 0.68478496
0.48780475 0.13655564 0.90227094
0.44868417 0.43219087 0.15517843
0.49672551 0.63256297 0.18433095
0.37349971 0.26612590 0.28923903
0.54307538 0.53183033 0.44130439
0.14267394 0.34173098 0.48955219
0.49048199 0.44389842 0.66379242
0.36044644 0.30242639 0.54563467
0.45447032 0.42919356 0.90237167
0.27394919 0.69172439 0.93777910
0.64938785 0.69638120 0.00710903
0.38572512 0.79567293 0.11405545
0.29759392 0.82448278 0.47213217
0.34528888 0.62764928 0.49551665
0.31601455 0.58715202 0.74348691
0.41683618 0.78123423 0.81253941
0.68726399 0.93609452 0.02827103
0.85816107 0.21236747 0.10563616
0.69809697 0.04175731 0.21752971
0.90453510 0.14115324 0.29113911
0.75558879 0.98670695 0.45812942
0.80712609 0.17502119 0.52879990
0.52598965 -0.02294896 0.75843538
0.79866715 0.06180019 0.98047262
0.71389487 0.34890370 0.06357441
0.92931285 0.51951663 0.20310105
0.60719828 0.36091524 0.29376823
0.78212901 0.48240692 0.35963439
0.65490593 0.36296667 0.53065996
0.85748487 0.49077659 0.56765799
0.62825865 0.32188723 0.79501994
0.80216363 0.45175879 0.90951283
0.52429504 0.60828174 0.82763291
0.84934250 0.78784226 0.05869546
0.66377111 0.65745612 0.34694309
0.82553720 0.80076729 0.45894325
0.62995197 0.79283361 0.74630320
0.82754948 0.84380228 0.83689601
0.15065464 0.16652790 0.07482701
0.23013103 0.80844528 0.35886594
0.17944048 0.77884774 0.61186827
0.15902621 0.85695648 0.87968327
0.16285597 0.75328933 0.87729780
0.06412410 0.90767760 0.85702327
0.38060220 0.13693838 0.97549015
0.42207650 0.54130313 0.42808299
0.36983660 0.66800809 0.83772048
0.52275231 0.81811515 0.02210654
0.59614139 0.84449353 0.98433322
0.37854012 0.88277062 0.39042948
0.63864028 0.85220948 0.45079963
0.41772289 0.90954452 0.80222920
0.93810927 0.24226363 0.22410616
0.70872229 0.25701025 0.54401560
0.68133660 0.32760359 0.91997746
0.70981411 0.39558136 0.84508169
0.93585994 0.83748797 0.94986537
0.77667974 0.80211200 0.25339535
0.67945361 0.62331753 0.67200311
0.93494198 0.76602021 0.88281563
0.07396495 0.05553947 0.89071384
0.07823958 0.12991965 0.12460541
0.11910787 0.31326204 0.14118091
0.23252250 0.15497678 0.11277830
0.13193700 0.09989917 0.30831037
0.28033137 0.13626138 0.42498578
0.12839280 0.25404513 0.41202838
0.26638788 0.23778040 0.26810006
0.08010461 0.17942534 0.61213995
0.26115458 0.09233671 0.62042006
0.98703383 0.23860177 0.79536100
0.38123011 0.30197128 0.41722788
0.98484581 0.06109592 0.71376191
0.25188233 0.06671961 0.91260233
0.14178453 0.20360297 0.97982108
0.18481469 0.19832993 0.77736277
0.07755153 0.51436253 0.98056130
0.19587884 0.46464175 0.10777423
0.08463376 0.62470683 0.13624667
0.25238866 0.62966302 0.04745023
0.05102272 0.36689034 0.56052202
0.19068947 0.42619570 0.42573016
0.06742821 0.55319923 0.40786013
0.21596460 0.57301446 0.26877387
0.07385432 0.43474819 0.75412799
0.23034405 0.28714748 0.58081493
0.18961791 0.41382472 0.89123931
0.23836504 0.59578457 0.47413140
0.35984180 0.38014135 0.84865508
0.22229005 0.57437360 0.83538159
0.93170945 0.67940939 0.93169954
0.27198909 0.47445828 0.69247527
0.19579330 0.88378612 0.97868879
0.28002821 0.82712427 0.16293189
0.04938487 0.96863696 0.09071115
0.25018771 0.98900508 0.11666574
0.10575616 0.80242207 0.15823771
0.13300132 0.93770293 0.25348678
0.46898256 0.85751100 0.18105555
0.03445323 0.69937991 0.50914113
0.02124182 0.90505056 0.61037003
0.07244340 0.86427199 0.43548814
0.05523084 0.75920036 0.68856844
0.21985377 0.89946953 0.79667983
0.51446906 0.18798770 0.02668055
0.64199506 0.12772115 0.14849711
0.53868145 0.43584727 0.23626791
0.61306604 0.31516457 0.12868062
0.48661707 0.00887398 0.28089823
0.62576653 0.08636725 0.34562980
0.44823883 0.17797350 0.25480489
0.57994464 0.25449601 0.30482502
0.45086037 0.09396214 0.46269822
0.53872752 0.05785641 0.66226160
0.38760981 0.20366531 0.59550802
0.57584072 0.22960241 0.55836487
0.47552187 0.18746968 0.78339155
0.54542599 0.04060082 0.86773980
0.63776859 0.21908036 0.74510284
0.43900663 0.39714461 0.02933134
0.43172172 0.54213257 0.16232059
0.41038080 0.70297846 0.18299295
0.61880561 0.65827725 0.89132377
0.38356353 0.35538604 0.21401710
0.58082829 0.41171200 0.43368738
0.55921644 0.64652565 0.29399496
0.40890342 0.37358514 0.62215609
0.59638555 0.39760283 0.63941176
0.48960940 0.51878739 0.55893878
0.62730403 0.60949815 0.46132575
0.52107847 0.37921761 0.80535939
0.49396265 0.53311369 0.92525023
0.44450994 0.52452527 0.74716050
0.61270704 0.57559276 0.72198522
0.58463310 0.64691941 0.09848455
0.34959068 0.77412505 -0.01114886
0.56827176 0.84047116 0.39283722
0.63357360 0.95482354 0.15377910
0.37084441 0.73562937 0.47854916
0.70045279 0.78295508 0.46378541
0.26934654 0.90416319 0.56712699
0.65491034 0.92991486 0.49765854
0.34620186 0.62614241 0.62551721
0.52751614 0.74742551 0.77290175
0.37466081 0.82365328 0.69161237
0.71201289 0.01009928 0.91971631
0.78664983 0.16882689 0.00525532
0.79118312 0.30003063 0.13675838
0.94469171 0.21950975 0.01203439
0.81544952 0.12716641 0.20438621
0.96651436 0.04675728 0.26971282
0.86831177 0.15486890 0.41558111
0.75714353 0.07281054 0.54054336
0.88801176 0.19179845 0.61818370
0.95587519 0.53205478 0.62921769
0.60345935 0.89839462 0.71672387
0.90785575 0.03204152 0.95131495
0.86385013 0.34744709 0.90164955
0.75452304 0.45055098 0.04438938
0.01745022 0.43892849 0.17776508
0.90462523 0.55949524 0.08581972
0.91166942 0.49683467 0.87508989
0.70966910 0.40718811 0.30238241
0.86619776 0.44953844 0.27425271
0.74700769 0.58611834 0.31484591
0.94667406 0.61312351 0.27530775
0.75458127 0.44708758 0.50028508
0.89078526 0.38736748 0.62868419
0.75848465 0.59168917 0.64122442
0.88315913 0.53777669 0.44743826
0.04387302 0.35452898 0.96034166
0.77402114 0.57257120 0.92747569
0.05658686 0.60094927 0.79667692
0.75465848 0.71677692 0.04478140
0.92581373 0.73569589 0.13331159
0.77379581 0.00312493 0.09692384
0.70297414 0.74858560 0.26685054
0.03198199 0.74169763 0.31103224
0.75581528 0.98371659 0.32475957
0.79167614 0.84581977 0.16196090
0.83855757 0.81678945 0.32173378
0.87186149 0.70457783 0.47512976
0.65955428 0.71174856 0.65064870
0.83463659 0.90605338 0.49755705
0.73643676 0.80294853 0.78285094
0.78284160 0.86063381 0.96357836
0.88061708 0.91788347 0.75917150
KC2P opt. all (VASP)
1
14.229400 0.031866 0.198096
0.035215 14.554974 -0.011051
0.167252 -0.009941 12.331417
Si C O
67 22 127
Direct configuration= 26
0.00344291 0.97186774 0.96824523
0.07259708 0.03491168 0.21562737
0.19757451 0.17721469 0.34882717
0.98037830 0.17015182 0.68826966
0.18899066 0.17913702 0.64617501
0.98947385 0.94820031 0.72477466
0.16025094 0.12735838 0.87950956
0.10688942 0.41438410 0.04565661
0.18928162 0.57468351 0.13745045
0.02007189 0.32397159 0.20127882
0.17804832 0.53800867 0.38938125
-0.00355962 0.43084331 0.66021408
0.26592440 0.41304822 0.79940132
0.96002067 0.29142812 0.91390852
0.11146195 0.51312257 0.85056448
0.88441832 0.58132984 0.95729483
0.18851206 0.88559764 0.11653123
0.02551279 0.70990291 0.18519289
0.11093625 0.83174421 0.31391977
0.97797100 0.63219654 0.42093976
0.06719930 0.80509583 0.55234636
0.06416233 0.71062319 0.80444487
0.29229547 0.06861771 0.03952431
0.56889123 0.20949861 0.14738487
0.46925236 0.90296821 0.29808191
0.51329827 0.10033490 0.34700772
0.34856577 0.11616799 0.52367902
0.55344620 0.17150971 0.67622991
0.25802079 0.84945299 0.68557772
0.48756793 0.13590909 0.90291691
0.44914938 0.43246057 0.15520689
0.49626672 0.63255070 0.18313707
0.37339988 0.26652029 0.28896706
0.54261035 0.53223979 0.44125248
0.14330829 0.34195221 0.49004242
0.49000792 0.44346967 0.66451981
0.35980287 0.30199109 0.54621311
0.45525904 0.42880206 0.90292267
0.27490250 0.69223600 0.93890126
0.64961135 0.69647807 0.00740179
0.38600901 0.79524403 0.11283725
0.29891616 0.82469025 0.47278530
0.34477723 0.62731521 0.49500708
0.31633119 0.58622407 0.74330532
0.41640476 0.78200892 0.81309733
0.68676843 0.93554942 0.02955011
0.85814909 0.21244701 0.10617947
0.69808222 0.04264972 0.21802716
0.90362177 0.14046498 0.29119788
0.75580273 0.98677292 0.45709174
0.80628350 0.17475976 0.52825494
0.52532138 -0.02291303 0.75835112
0.79825265 0.06192315 0.98258749
0.71405100 0.34757326 0.06090526
0.92972735 0.51998287 0.20248385
0.60777060 0.36267572 0.29404918
0.78328047 0.48263213 0.35833377
0.65619547 0.36378944 0.52955091
0.85746776 0.49087333 0.56994928
0.62688366 0.32087623 0.79392590
0.80271146 0.45072931 0.91014812
0.52211500 0.60907607 0.82849721
0.84924604 0.78809022 0.05892852
0.66363401 0.65617769 0.34558504
0.82462737 0.79964599 0.45811885
0.62978177 0.79238556 0.74516091
0.82822984 0.84465992 0.83712483
0.14760830 0.16530860 0.07649274
0.23038766 0.80877408 0.35891829
0.17967248 0.77929746 0.61105298
0.15913727 0.85571621 0.88184782
0.16382828 0.75348234 0.87727192
0.06329552 0.90765557 0.85768760
0.38043188 0.13668946 0.97673642
0.42036440 0.53971039 0.42947374
0.37177881 0.66749612 0.83740543
0.52016339 0.81674104 0.02224482
0.60044183 0.84547329 0.98482819
0.37583264 0.88352464 0.38945663
0.63753899 0.85253682 0.44788821
0.41665476 0.90958330 0.80198260
0.93915271 0.24173144 0.22496573
0.70641026 0.25685968 0.54261973
0.68107380 0.32954698 0.92136640
0.71063159 0.39594895 0.84507221
0.93784091 0.83726084 0.95222223
0.77723708 0.80163352 0.25114978
0.68051938 0.62255799 0.67280392
0.93815617 0.76567976 0.88329026
0.07552665 0.05643061 0.89070617
0.07852254 0.13135540 0.12241684
0.11917828 0.31370466 0.13893926
0.23234042 0.15463785 0.11263734
0.13224104 0.10019687 0.30772183
0.27994646 0.13611455 0.42522522
0.12824712 0.25356536 0.41241865
0.26632963 0.23764163 0.26827305
0.08054936 0.17922969 0.61215615
0.26144469 0.09209022 0.61966502
0.98722627 0.23679675 0.79573134
0.38117542 0.30173495 0.41708799
0.98516156 0.06006232 0.71318177
0.25292869 0.06737202 0.91272354
0.14209911 0.20365392 0.97882088
0.18573026 0.19779758 0.77756718
0.07717958 0.51463460 0.97897786
0.19621709 0.46495140 0.10723275
0.08497715 0.62408347 0.13675475
0.25204606 0.63031841 0.04787158
0.05226123 0.36852768 0.56106025
0.19125374 0.42626966 0.42527869
0.06622271 0.55356252 0.40714367
0.21583385 0.57327784 0.26842155
0.07208766 0.43550059 0.75516534
0.23058670 0.28731916 0.58094414
0.18757643 0.41248630 0.89059204
0.23702069 0.59691138 0.47454895
0.36093605 0.38040896 0.85174267
0.22136826 0.57403061 0.83485980
0.93047187 0.67890138 0.93390787
0.27180714 0.47345672 0.69267688
0.19539371 0.88472794 0.97917310
0.27973052 0.82697956 0.16315240
0.04795451 0.96923039 0.09133916
0.25017146 0.98953350 0.11627048
0.10599156 0.80154015 0.15824152
0.13223823 0.93695686 0.25241866
0.46771166 0.85858498 0.18101496
0.03425518 0.69931922 0.50757171
0.02074985 0.90503745 0.60981449
0.07256425 0.86506584 0.43504398
0.05698519 0.75896767 0.68878970
0.21968532 0.90015136 0.79670805
0.51439610 0.18849980 0.02653792
0.64219658 0.12742373 0.14917246
0.53912875 0.43679700 0.23697130
0.61290279 0.31630353 0.12821521
0.48604752 0.00947292 0.27877642
0.62593934 0.08648318 0.34522056
0.44832465 0.17720270 0.25493527
0.58028566 0.25551451 0.30287260
0.45065178 0.09326137 0.46261046
0.53904980 0.05783730 0.66133632
0.38741442 0.20359040 0.59563637
0.57664517 0.22781301 0.55868324
0.47539408 0.18761759 0.78392744
0.54511837 0.04008092 0.86838367
0.63878437 0.21834492 0.74428129
0.44134457 0.39620324 0.02926823
0.43125161 0.54206802 0.16194502
0.40975728 0.70282847 0.18258543
0.61827084 0.65870683 0.89070515
0.38399948 0.35513812 0.21415412
0.58132337 0.41218620 0.43334136
0.55908099 0.64622582 0.29395779
0.40838329 0.37430409 0.62200634
0.59704622 0.39773472 0.63859654
0.49002095 0.51917020 0.56028732
0.62692192 0.60835102 0.46093113
0.52202496 0.37918339 0.80335087
0.49633997 0.53269580 0.92626989
0.44453443 0.52416103 0.74795966
0.61274930 0.57558922 0.72186851
0.58430616 0.64672614 0.09789322
0.34849357 0.77545970 -0.01218641
0.56830890 0.84007363 0.39054150
0.63363781 0.95470412 0.15510316
0.37106252 0.73454592 0.47923882
0.69971031 0.78349681 0.46271472
0.26835970 0.90464132 0.56748209
0.65390974 0.93087910 0.49590580
0.34561431 0.62581054 0.62662747
0.52637895 0.74768416 0.77352306
0.37533508 0.82570099 0.69303581
0.71156923 0.00951237 0.92127384
0.78657555 0.16821002 0.00666141
0.79123464 0.30029146 0.13716206
0.94553876 0.21832875 0.01206814
0.81540436 0.12705333 0.20579479
0.96650442 0.04618027 0.26991075
0.86853205 0.15469043 0.41600152
0.75691161 0.07142922 0.54119645
0.88812060 0.19193844 0.61848167
0.95483262 0.53447485 0.62800100
0.60376417 0.89796771 0.71606294
0.90710833 0.03135285 0.95105533
0.86341522 0.34609557 0.90333979
0.75539485 0.44998323 0.04505759
0.01689996 0.43912086 0.17627162
0.90396863 0.55977564 0.08644183
0.91194080 0.49588402 0.87482228
0.70979109 0.40735181 0.30291116
0.86783423 0.44884294 0.27464911
0.74723368 0.58501132 0.31428820
0.94676670 0.61381597 0.27637855
0.75564388 0.44659158 0.49987119
0.88905735 0.38752194 0.62785530
0.75816854 0.59060464 0.64241003
0.88270002 0.53680407 0.44748277
0.04320792 0.35431758 0.96038504
0.77379623 0.57185191 0.92679856
0.05581278 0.60153160 0.79714413
0.75504179 0.71534659 0.04482154
0.92549851 0.73710708 0.13416889
0.77470991 0.00249046 0.09726182
0.70340460 0.74860704 0.26595887
0.03291116 0.74264905 0.31133328
0.75662356 0.98478833 0.32524948
0.79045240 0.84526243 0.16335976
0.83828053 0.81638980 0.32150826
0.87167138 0.70441002 0.47457495
0.66018141 0.71068584 0.65016625
0.83434078 0.90721394 0.49733027
0.73625678 0.80168550 0.78465351
0.78346604 0.86118388 0.96492159
0.87992388 0.91783178 0.75957727
KC2P opt. all (VASP)
1
14.221077 0.034948 0.200733
0.038382 14.555924 -0.013862
0.169393 -0.012289 12.334988
Si C O
67 22 127
Direct configuration= 27
0.00384233 0.97234450 0.96774091
0.07286020 0.03494559 0.21538037
0.19729982 0.17690458 0.34880803
0.98047911 0.16999792 0.68840078
0.18925539 0.17914024 0.64585299
0.98936883 0.94781257 0.72530637
0.16046033 0.12738956 0.87970566
0.10716832 0.41461081 0.04504704
0.18932304 0.57476084 0.13732019
0.01988127 0.32412012 0.20057779
0.17783618 0.53794267 0.38918310
-0.00323687 0.43160972 0.65994073
0.26648245 0.41388226 0.80021886
0.95991191 0.29089493 0.91415081
0.11092404 0.51347114 0.85013627
0.88438561 0.58169764 0.95721448
0.18860196 0.88562214 0.11661379
0.02571984 0.70997556 0.18526869
0.11087959 0.83209446 0.31388252
0.97770505 0.63228900 0.42095191
0.06721265 0.80528612 0.55224512
0.06453539 0.71093615 0.80455730
0.29229429 0.06859825 0.03992209
0.56890559 0.20990920 0.14752837
0.46883136 0.90319776 0.29760909
0.51317988 0.10017058 0.34664308
0.34863907 0.11602985 0.52372764
0.55373833 0.17129105 0.67648304
0.25806293 0.84970213 0.68583769
0.48749016 0.13569720 0.90312853
0.44930219 0.43254893 0.15521618
0.49611614 0.63254658 0.18274588
0.37336703 0.26664961 0.28887805
0.54245745 0.53237417 0.44123566
0.14351663 0.34202471 0.49020300
0.48985213 0.44332928 0.66475821
0.35959140 0.30184856 0.54640273
0.45551824 0.42867359 0.90310299
0.27521550 0.69240376 0.93926894
0.64968472 0.69650983 0.00749771
0.38610258 0.79510311 0.11243783
0.29935052 0.82475812 0.47299911
0.34460924 0.62720568 0.49484010
0.31643547 0.58591964 0.74324552
0.41626274 0.78226318 0.81328047
0.68660551 0.93537096 0.02996930
0.85814505 0.21247318 0.10635756
0.69807710 0.04294248 0.21819041
0.90332177 0.14023946 0.29121718
0.75587317 0.98679434 0.45675162
0.80600675 0.17467411 0.52807647
0.52510178 -0.02290111 0.75832367
0.79811610 0.06196390 0.98328074
0.71410300 0.34713646 0.06003013
0.92986355 0.52013560 0.20228158
0.60795824 0.36325301 0.29414154
0.78365900 0.48270554 0.35790730
0.65661922 0.36405883 0.52918733
0.85746178 0.49090543 0.57070026
0.62643220 0.32054478 0.79356741
0.80289163 0.45039167 0.91035597
0.52139829 0.60933718 0.82878115
0.84921426 0.78817161 0.05900499
0.66358944 0.65575822 0.34513968
0.82432876 0.79927830 0.45784861
0.62972611 0.79223847 0.74478647
0.82845319 0.84494108 0.83719988
0.14660724 0.16490963 0.07703907
0.23047190 0.80888186 0.35893546
0.17974875 0.77944477 0.61078583
0.15917373 0.85530977 0.88255692
0.16414775 0.75354543 0.87726326
0.06302314 0.90764863 0.85790551
0.38037578 0.13660806 0.97714486
0.41980193 0.53918861 0.42992957
0.37241722 0.66732774 0.83730163
0.51931291 0.81629095 0.02229040
0.60185473 0.84579378 0.98498968
0.37494289 0.88377236 0.38913856
0.63717744 0.85264394 0.44693434
0.41630378 0.90959620 0.80190202
0.93949560 0.24155681 0.22524709
0.70565073 0.25681057 0.54216273
0.68098680 0.33018462 0.92182213
0.71090015 0.39606933 0.84506901
0.93849160 0.83718631 0.95299417
0.77742067 0.80147611 0.25041358
0.68086967 0.62230879 0.67306596
0.93921242 0.76556749 0.88344502
0.07603965 0.05672253 0.89070352
0.07861553 0.13182586 0.12169983
0.11920164 0.31384945 0.13820466
0.23228068 0.15452671 0.11259110
0.13234097 0.10029434 0.30752894
0.27981997 0.13606651 0.42530375
0.12819930 0.25340811 0.41254648
0.26631049 0.23759616 0.26832972
0.08069555 0.17916544 0.61216131
0.26154019 0.09200919 0.61941745
0.98728987 0.23620478 0.79585225
0.38115752 0.30165744 0.41704210
0.98526563 0.05972317 0.71299132
0.25327237 0.06758579 0.91276318
0.14220263 0.20367041 0.97849302
0.18603122 0.19762283 0.77763385
0.07705752 0.51472366 0.97845904
0.19632825 0.46505279 0.10705528
0.08509007 0.62387903 0.13692105
0.25193327 0.63053349 0.04800991
0.05266777 0.36906449 0.56123676
0.19143921 0.42629372 0.42513062
0.06582659 0.55368181 0.40690921
0.21579088 0.57336419 0.26830617
0.07150678 0.43574790 0.75550590
0.23066638 0.28737544 0.58098647
0.18690595 0.41204767 0.89038005
0.23657859 0.59728129 0.47468636
0.36129513 0.38049700 0.85275443
0.22106549 0.57391824 0.83468891
0.93006497 0.67873539 0.93463180
0.27174755 0.47312832 0.69274276
0.19526211 0.88503699 0.97933213
0.27963270 0.82693220 0.16322470
0.04748425 0.96942542 0.09154545
0.25016606 0.98970675 0.11614106
0.10606912 0.80125086 0.15824251
0.13198779 0.93671217 0.25206859
0.46729378 0.85893747 0.18100219
0.03419034 0.69929910 0.50705738
0.02058827 0.90503317 0.60963252
0.07260385 0.86532610 0.43489857
0.05756172 0.75889102 0.68886177
0.21962981 0.90037502 0.79671750
0.51437203 0.18866774 0.02649132
0.64226276 0.12732626 0.14939369
0.53927542 0.43710850 0.23720194
0.61284895 0.31667703 0.12806298
0.48586054 0.00966913 0.27808128
0.62599616 0.08652109 0.34508642
0.44835301 0.17694991 0.25497781
0.58039778 0.25584816 0.30223286
0.45058340 0.09303157 0.46258159
0.53915584 0.05783082 0.66103299
0.38735020 0.20356590 0.59567846
0.57690988 0.22722603 0.55878699
0.47535198 0.18766621 0.78410314
0.54501731 0.03991057 0.86859464
0.63911846 0.21810338 0.74401164
0.44211308 0.39589400 0.02924680
0.43109719 0.54204689 0.16182202
0.40955248 0.70277934 0.18245197
0.61809511 0.65884773 0.89050263
0.38414277 0.35505674 0.21419887
0.58148601 0.41234156 0.43322795
0.55903655 0.64612750 0.29394557
0.40821223 0.37453996 0.62195755
0.59726342 0.39777770 0.63832924
0.49015590 0.51929588 0.56072929
0.62679667 0.60797482 0.46080162
0.52233629 0.37917163 0.80269237
0.49712114 0.53255841 0.92660345
0.44454244 0.52404169 0.74822149
0.61276321 0.57558803 0.72183025
0.58419885 0.64666273 0.09769945
0.34813290 0.77589748 -0.01252590
0.56832154 0.83994287 0.38978900
0.63365875 0.95466516 0.15553707
0.37113434 0.73419065 0.47946455
0.69946635 0.78367446 0.46236411
0.26803525 0.90479840 0.56759880
0.65358097 0.93119526 0.49533180
0.34542115 0.62570200 0.62699141
0.52600510 0.74776933 0.77372700
0.37555598 0.82637266 0.69350265
0.71142334 0.00932023 0.92178427
0.78655107 0.16800795 0.00712212
0.79125145 0.30037706 0.13729442
0.94581737 0.21794125 0.01207874
0.81538934 0.12701648 0.20625643
0.96650125 0.04599107 0.26997549
0.86860442 0.15463192 0.41613922
0.75683561 0.07097635 0.54141023
0.88815629 0.19198438 0.61857934
0.95448965 0.53526857 0.62760303
0.60386453 0.89782752 0.71584616
0.90686291 0.03112711 0.95097025
0.86327236 0.34565269 0.90389354
0.75568138 0.44979695 0.04527626
0.01671931 0.43918383 0.17578231
0.90375271 0.55986784 0.08664593
0.91203023 0.49557214 0.87473429
0.70983106 0.40740556 0.30308446
0.86837210 0.44861456 0.27477850
0.74730827 0.58464811 0.31410511
0.94679682 0.61404322 0.27672964
0.75599325 0.44642861 0.49973520
0.88848962 0.38757283 0.62758407
0.75806473 0.59024921 0.64279842
0.88254936 0.53648519 0.44749723
0.04298940 0.35424839 0.96039936
0.77372259 0.57161595 0.92657651
0.05555821 0.60172282 0.79729756
0.75516806 0.71487742 0.04483428
0.92539448 0.73757011 0.13445026
0.77501039 0.00228223 0.09737224
0.70354619 0.74861383 0.26566654
0.03321624 0.74296094 0.31143196
0.75688886 0.98513972 0.32541012
0.79005017 0.84508013 0.16381836
0.83818962 0.81625875 0.32143432
0.87160903 0.70435494 0.47439312
0.66038781 0.71033709 0.65000775
0.83424334 0.90759459 0.49725628
0.73619766 0.80127160 0.78524403
0.78367091 0.86136436 0.96536181
0.87969603 0.91781505 0.75971040
KC2P opt. all (VASP)
1
14.191493 0.043925 0.208090
0.047672 14.565174 -0.028842
0.175288 -0.024888 12.346117
Si C O
67 22 127
Direct configuration= 28
0.00537280 0.97440332 0.96624910
0.07317025 0.03514950 0.21510184
0.19747060 0.17725165 0.34896967
0.98065926 0.16916695 0.68883183
0.19012833 0.17932633 0.64573602
0.98933188 0.94686342 0.72659432
0.16161433 0.12790765 0.88040423
0.10783549 0.41536976 0.04302845
0.18954725 0.57466332 0.13716484
0.01950701 0.32487633 0.19853642
0.17725330 0.53812090 0.38879065
-0.00277723 0.43382926 0.65820597
0.26840658 0.41617398 0.80351722
0.95952094 0.28954066 0.91473844
0.10941740 0.51419521 0.84902827
0.88349649 0.58150842 0.95693701
0.18924489 0.88582880 0.11649020
0.02610425 0.71029114 0.18511939
0.11071133 0.83296560 0.31388501
0.97670246 0.63259967 0.42074788
0.06687275 0.80555255 0.55187643
0.06533425 0.71161488 0.80521318
0.29199060 0.06928656 0.04080143
0.56916947 0.21130121 0.14841502
0.46749682 0.90424801 0.29697369
0.51261377 0.09990776 0.34564763
0.34867893 0.11556082 0.52371063
0.55413589 0.17023965 0.67726173
0.25799135 0.85066604 0.68630392
0.48721860 0.13516498 0.90380300
0.45001831 0.43245853 0.15524083
0.49587608 0.63258934 0.18157934
0.37306713 0.26674666 0.28898242
0.54176174 0.53228259 0.44160362
0.14429668 0.34201416 0.49061396
0.48984416 0.44319735 0.66505717
0.35895448 0.30153747 0.54671888
0.45660805 0.42865219 0.90408890
0.27564114 0.69288294 0.93983076
0.64932710 0.69655362 0.00706970
0.38655935 0.79488948 0.11173445
0.30083756 0.82454336 0.47361854
0.34406173 0.62655285 0.49527802
0.31708847 0.58481786 0.74338375
0.41602234 0.78318141 0.81388098
0.68619977 0.93542198 0.03160664
0.85783163 0.21281214 0.10682531
0.69809102 0.04368489 0.21895794
0.90253015 0.13958615 0.29159976
0.75581811 0.98663960 0.45616936
0.80502547 0.17408130 0.52794901
0.52472454 -0.02274356 0.75799442
0.79805946 0.06139889 0.98524848
0.71447165 0.34593914 0.05819072
0.93052151 0.52057484 0.20168115
0.60827247 0.36458363 0.29451198
0.78481227 0.48269125 0.35730747
0.65827293 0.36570711 0.52781769
0.85718072 0.49109719 0.57270524
0.62608257 0.32056505 0.79380396
0.80423880 0.45038473 0.91166391
0.51920216 0.61047218 0.82960547
0.84851722 0.78830236 0.05876621
0.66347557 0.65475755 0.34333758
0.82297558 0.79962778 0.45650113
0.62970722 0.79145873 0.74310926
0.82888747 0.84559735 0.83803156
0.14784787 0.16557261 0.07628615
0.23119379 0.80955875 0.35895817
0.18003386 0.77996198 0.61038249
0.15898658 0.85442972 0.88441932
0.16533559 0.75370252 0.87743448
0.06200029 0.90745671 0.85848147
0.38029972 0.13621096 0.97835238
0.41826521 0.53757442 0.43127615
0.37406003 0.66652293 0.83731184
0.52010221 0.81592086 0.02080060
0.60279910 0.84514217 0.98710350
0.37211644 0.88481342 0.38721128
0.63698071 0.85406750 0.44534255
0.41537939 0.90963680 0.80153730
0.94080240 0.24107395 0.22646117
0.70331134 0.25607949 0.54060799
0.67988238 0.33183087 0.92164795
0.71039048 0.39512078 0.84415285
0.94033271 0.83822429 0.95656151
0.77711520 0.80021080 0.25006535
0.68065324 0.62188000 0.67407539
0.94316856 0.76330781 0.88202098
0.07709441 0.05747817 0.89099246
0.07591432 0.13122553 0.12171481
0.11943098 0.31468616 0.13577679
0.23129358 0.15412280 0.11167710
0.13190331 0.09944318 0.30594361
0.27926161 0.13566531 0.42568496
0.12818500 0.25319301 0.41276662
0.26596240 0.23744451 0.26907660
0.08099439 0.17909179 0.61215059
0.26183930 0.09208422 0.61831855
0.98739870 0.23468306 0.79606213
0.38100010 0.30157675 0.41735947
0.98523658 0.05852324 0.71266076
0.25443803 0.06813683 0.91296402
0.14239489 0.20355547 0.97812783
0.18699128 0.19654420 0.77742838
0.07685861 0.51494705 0.97696946
0.19657308 0.46528429 0.10656231
0.08527497 0.62340507 0.13756590
0.25192915 0.63113274 0.04868820
0.05392018 0.37082025 0.56223606
0.19215403 0.42645253 0.42446291
0.06450717 0.55397156 0.40622550
0.21569888 0.57324463 0.26799123
0.06989318 0.43639432 0.75614826
0.23128706 0.28780826 0.58062611
0.18523936 0.41079693 0.88959475
0.23498779 0.59825211 0.47442009
0.36175262 0.38088954 0.85538730
0.22064911 0.57345169 0.83406265
0.92891903 0.67945470 0.93666172
0.27172866 0.47229953 0.69269603
0.19452346 0.88611423 0.97997456
0.28001209 0.82681048 0.16303913
0.04627230 0.97022720 0.09195701
0.25000300 0.98949442 0.11594559
0.10624763 0.80044707 0.15826822
0.13120123 0.93629693 0.25065269
0.46553161 0.85987743 0.18061392
0.03409462 0.69966799 0.50600403
0.01991400 0.90482215 0.60949068
0.07280972 0.86607255 0.43457147
0.05927060 0.75849439 0.68860502
0.21952010 0.90119053 0.79698696
0.51462930 0.18899399 0.02642039
0.64233154 0.12719825 0.14995676
0.53972199 0.43815569 0.23768348
0.61287455 0.31761323 0.12731883
0.48499878 0.01001747 0.27624828
0.62619368 0.08668150 0.34447324
0.44834608 0.17623482 0.25519626
0.58085652 0.25718074 0.30013370
0.45029150 0.09207231 0.46230561
0.53945172 0.05794097 0.66036873
0.38742067 0.20336267 0.59594117
0.57843803 0.22511713 0.55884170
0.47526875 0.18797858 0.78467113
0.54437069 0.03923298 0.86932044
0.64061735 0.21724902 0.74345015
0.44472818 0.39504396 0.02950434
0.43063107 0.54188885 0.16146103
0.40898403 0.70276396 0.18183338
0.61729128 0.65937543 0.89030973
0.38475370 0.35521603 0.21397190
0.58202289 0.41282624 0.43285887
0.55833196 0.64549362 0.29338864
0.40759474 0.37472659 0.62166159
0.59798922 0.39803139 0.63774521
0.49079281 0.51966826 0.56194001
0.62655664 0.60677812 0.46088255
0.52280507 0.37899550 0.80096748
0.49951527 0.53155290 0.92755111
0.44442655 0.52347689 0.74898464
0.61243578 0.57554331 0.72210458
0.58390457 0.64631525 0.09702246
0.34724373 0.77737472 -0.01333251
0.56732082 0.83935730 0.38672795
0.63374585 0.95454220 0.15669589
0.37114871 0.73331062 0.48025288
0.69881567 0.78403993 0.46129065
0.26752066 0.90522340 0.56806165
0.65250044 0.93141929 0.49333234
0.34448826 0.62544403 0.62765654
0.52496395 0.74745555 0.77412430
0.37588635 0.82832801 0.69490777
0.71110776 0.00886550 0.92333397
0.78638220 0.16757031 0.00810785
0.79109813 0.30034973 0.13712001
0.94641014 0.21656845 0.01268256
0.81478003 0.12701204 0.20783318
0.96688914 0.04549009 0.27027487
0.86874771 0.15466185 0.41659610
0.75675497 0.07000002 0.54200396
0.88802298 0.19199898 0.61872828
0.95353073 0.53727844 0.62663660
0.60412672 0.89790077 0.71531231
0.90601727 0.03033997 0.95066867
0.86290747 0.34406835 0.90537969
0.75636759 0.44869516 0.04590178
0.01601945 0.43930765 0.17423520
0.90306731 0.55998883 0.08683135
0.91234759 0.49534320 0.87515097
0.71053079 0.40763311 0.30350480
0.86994781 0.44834332 0.27493145
0.74758026 0.58355815 0.31354082
0.94711158 0.61443134 0.27806982
0.75641393 0.44571581 0.49894513
0.88677306 0.38854269 0.62723428
0.75883143 0.58849032 0.64333514
0.88200701 0.53570965 0.44803659
0.04214964 0.35385917 0.96082211
0.77382211 0.57130355 0.92573058
0.05455971 0.60266173 0.79762893
0.75605222 0.71355428 0.04503373
0.92552156 0.73882284 0.13551953
0.77603357 0.00169228 0.09763688
0.70415809 0.74878467 0.26448005
0.03421620 0.74386077 0.31200304
0.75779134 0.98637706 0.32507866
0.78917436 0.84494537 0.16336057
0.83821421 0.81574827 0.32217361
0.87145735 0.70392282 0.47388052
0.66106598 0.70973324 0.64985953
0.83393373 0.90746036 0.49696828
0.73692950 0.80021407 0.78714269
0.78438297 0.86228746 0.96682582
0.87898028 0.91801093 0.75952452
KC2P opt. all (VASP)
1
14.160430 0.053351 0.215814
0.057427 14.574887 -0.044572
0.181477 -0.038118 12.357804
Si C O
67 22 127
Direct configuration= 29
0.00698235 0.97656136 0.96468573
0.07349647 0.03536301 0.21480969
0.19764997 0.17761587 0.34913957
0.98084920 0.16829526 0.68928283
0.19104675 0.17952091 0.64561296
0.98929312 0.94586863 0.72794428
0.16282791 0.12845117 0.88113697
0.10853781 0.41616388 0.04091135
0.18978330 0.57456070 0.13700159
0.01911357 0.32566825 0.19639613
0.17664003 0.53830795 0.38837957
-0.00229441 0.43615642 0.65638865
0.27042813 0.41858050 0.80697906
0.95911026 0.28812036 0.91535343
0.10783208 0.51495497 0.84786784
0.88256120 0.58131019 0.95664627
0.18992128 0.88604512 0.11636038
0.02650857 0.71062189 0.18496291
0.11053367 0.83387984 0.31388885
0.97564740 0.63292614 0.42053490
0.06651507 0.80583201 0.55149021
0.06617406 0.71232716 0.80590158
0.29167019 0.07000982 0.04172498
0.56944577 0.21276252 0.14934678
0.46609217 0.90535036 0.29630936
0.51201871 0.09963145 0.34460338
0.34872121 0.11506860 0.52369217
0.55455462 0.16913684 0.67807701
0.25791516 0.85167797 0.68679430
0.48693294 0.13460729 0.90451007
0.45077185 0.43236322 0.15526610
0.49562396 0.63263330 0.18035579
0.37275147 0.26684880 0.28909225
0.54102962 0.53218728 0.44198998
0.14511728 0.34200294 0.49104455
0.48983574 0.44305919 0.66537063
0.35828440 0.30121174 0.54705057
0.45775434 0.42862992 0.90512244
0.27608842 0.69338599 0.94042047
0.64895095 0.69659941 0.00662100
0.38704042 0.79466437 0.11099599
0.30240211 0.82431759 0.47426709
0.34348591 0.62586857 0.49573696
0.31777625 0.58366141 0.74352690
0.41576850 0.78414564 0.81451229
0.68577210 0.93547726 0.03332464
0.85750141 0.21316844 0.10731665
0.69810482 0.04446461 0.21976407
0.90169751 0.13890147 0.29200080
0.75576053 0.98647673 0.45555837
0.80399343 0.17345977 0.52781519
0.52432765 -0.02257829 0.75764946
0.79799942 0.06080783 0.98731206
0.71486117 0.34468085 0.05625929
0.93121377 0.52103477 0.20105140
0.60860201 0.36598001 0.29490211
0.78602601 0.48267495 0.35667744
0.66001240 0.36743438 0.52638186
0.85688400 0.49130042 0.57480902
0.62571457 0.32058677 0.79405239
0.80565573 0.45037775 0.91303512
0.51689024 0.61166535 0.83047316
0.84778381 0.78843981 0.05851636
0.66335723 0.65370595 0.34144585
0.82155209 0.79999416 0.45508889
0.62968860 0.79063901 0.74134877
0.82934359 0.84628647 0.83890460
0.14915312 0.16626680 0.07549631
0.23195288 0.81026857 0.35898238
0.18033366 0.78050414 0.60995983
0.15878948 0.85350808 0.88637208
0.16658524 0.75386674 0.87761351
0.06092394 0.90725651 0.85908611
0.38021945 0.13579541 0.97961869
0.41664884 0.53588283 0.43268775
0.37578914 0.66567734 0.83732043
0.52093360 0.81553065 0.01923671
0.60379230 0.84445971 0.98931956
0.36914254 0.88590595 0.38519266
0.63677339 0.85555998 0.44367463
0.41440688 0.90967967 0.80115535
0.94217723 0.24056752 0.22773333
0.70085101 0.25531245 0.53897758
0.67871922 0.33355890 0.92146807
0.70985527 0.39412494 0.84319087
0.94226768 0.83931552 0.96030398
0.77679482 0.79888295 0.24969862
0.68042538 0.62143112 0.67513393
0.94733340 0.76093276 0.88052154
0.07820357 0.05827065 0.89129585
0.07307253 0.13059736 0.12173156
0.11967274 0.31556179 0.13323072
0.23025564 0.15369879 0.11071839
0.13144409 0.09854887 0.30427969
0.27867421 0.13524503 0.42608474
0.12817000 0.25296750 0.41299728
0.26559593 0.23728628 0.26986016
0.08130889 0.17901431 0.61213904
0.26215444 0.09216176 0.61716564
0.98751419 0.23308638 0.79628028
0.38083438 0.30149247 0.41769240
0.98520699 0.05726382 0.71231247
0.25566406 0.06871448 0.91317465
0.14259744 0.20343440 0.97774444
0.18800229 0.19541154 0.77721080
0.07664980 0.51518025 0.97540722
0.19683074 0.46552661 0.10604530
0.08546958 0.62290818 0.13824166
0.25192410 0.63176218 0.04940055
0.05523631 0.37266271 0.56328582
0.19290634 0.42661809 0.42376217
0.06311898 0.55427586 0.40550949
0.21560230 0.57311896 0.26766074
0.06819462 0.43707428 0.75682405
0.23193999 0.28826169 0.58024822
0.18348698 0.40948486 0.88877042
0.23331339 0.59927163 0.47414307
0.36223260 0.38130354 0.85814955
0.22021159 0.57296182 0.83340534
0.92771189 0.68021209 0.93879293
0.27170938 0.47142983 0.69264595
0.19374522 0.88724568 0.98065038
0.28041144 0.82668233 0.16284404
0.04499636 0.97106971 0.09239061
0.24983165 0.98927154 0.11574036
0.10643602 0.79960352 0.15829404
0.13037452 0.93586043 0.24916732
0.46367696 0.86086456 0.18020899
0.03399410 0.70005418 0.50489953
0.01920474 0.90460102 0.60934205
0.07302595 0.86685539 0.43422914
0.06106907 0.75807685 0.68833404
0.21940397 0.90204659 0.79727075
0.51489980 0.18933611 0.02634623
0.64240374 0.12706439 0.15054725
0.54019093 0.43925469 0.23818969
0.61290114 0.31859492 0.12653936
0.48409259 0.01038190 0.27432637
0.62640166 0.08684913 0.34383004
0.44833919 0.17548466 0.25542452
0.58133918 0.25857686 0.29793295
0.44998515 0.09106566 0.46201505
0.53976325 0.05805575 0.65967182
0.38749484 0.20314960 0.59621646
0.58004739 0.22290324 0.55889537
0.47518071 0.18830693 0.78526744
0.54369048 0.03852305 0.87008141
0.64219533 0.21635102 0.74285901
0.44748027 0.39415050 0.02977168
0.43014089 0.54172298 0.16108244
0.40838618 0.70274763 0.18118479
0.61644521 0.65992952 0.89010858
0.38539651 0.35538256 0.21373359
0.58258760 0.41333414 0.43247194
0.55759126 0.64482841 0.29280405
0.40694502 0.37492255 0.62135176
0.59875298 0.39829660 0.63713236
0.49146218 0.52005970 0.56321018
0.62630489 0.60552260 0.46096608
0.52329917 0.37880880 0.79915743
0.50203466 0.53049707 0.92854238
0.44430468 0.52288500 0.74978458
0.61209118 0.57549685 0.72239253
0.58359545 0.64595020 0.09631200
0.34630746 0.77892470 -0.01417620
0.56626958 0.83874072 0.38351663
0.63383710 0.95441418 0.15791135
0.37116411 0.73238788 0.48107874
0.69813124 0.78442288 0.46016543
0.26697872 0.90567013 0.56854811
0.65136421 0.93165327 0.49123578
0.34350656 0.62517455 0.62835459
0.52386851 0.74712733 0.77454139
0.37623198 0.83038089 0.69638412
0.71077537 0.00838994 0.92495932
0.78620440 0.16711209 0.00914149
0.79093689 0.30032099 0.13693711
0.94703455 0.21512808 0.01331384
0.81413824 0.12700922 0.20948768
0.96729749 0.04496441 0.27058804
0.86889826 0.15469358 0.41707534
0.75667054 0.06897612 0.54262562
0.88788264 0.19201452 0.61888464
0.95252077 0.53938722 0.62562597
0.60440276 0.89797697 0.71475220
0.90512816 0.02951428 0.95035184
0.86252401 0.34240744 0.90693697
0.75709012 0.44753912 0.04655612
0.01528363 0.43943663 0.17261280
0.90234597 0.56011640 0.08702648
0.91268149 0.49510313 0.87558760
0.71126671 0.40787181 0.30394559
0.87160590 0.44805781 0.27509050
0.74786745 0.58241372 0.31294726
0.94744193 0.61483961 0.27947604
0.75685742 0.44496685 0.49811510
0.88496638 0.38956120 0.62686972
0.75963916 0.58664463 0.64389542
0.88143667 0.53489669 0.44860177
0.04126614 0.35345168 0.96126566
0.77392741 0.57097490 0.92484268
0.05350830 0.60364791 0.79797843
0.75698337 0.71216546 0.04524068
0.92565394 0.74013826 0.13664278
0.77711047 0.00107279 0.09791306
0.70480233 0.74896245 0.26323517
0.03526747 0.74480487 0.31260264
0.75874020 0.98767454 0.32473193
0.78825312 0.84480411 0.16288073
0.83824013 0.81521326 0.32294849
0.87129828 0.70346901 0.47334232
0.66178003 0.70909903 0.64970281
0.83360818 0.90731946 0.49666618
0.73769947 0.79910560 0.78913266
0.78513092 0.86325696 0.96836237
0.87822710 0.91821678 0.75933024
KC2P opt. all (VASP)
1
14.120187 0.058949 0.223555
0.063293 14.588752 -0.067158
0.187655 -0.057231 12.365642
Si C O
67 22 127
Direct configuration= 30
0.00895670 0.98013303 0.96455938
0.07279948 0.03565959 0.21396790
0.19718637 0.17718698 0.34923011
0.98062456 0.16662704 0.68921000
0.19152316 0.17973149 0.64640513
0.98969494 0.94508793 0.72827295
0.16450438 0.12888301 0.88092458
0.10910399 0.41659899 0.03813738
0.19027415 0.57426677 0.13732425
0.01911074 0.32629111 0.19400329
0.17562095 0.53889949 0.38809951
-0.00265987 0.43837172 0.65446595
0.27096676 0.42162714 0.81038982
0.95930617 0.28654178 0.91586050
0.10652275 0.51522984 0.84657776
0.88206563 0.58096776 0.95703425
0.19053343 0.88598388 0.11647563
0.02699835 0.71155025 0.18531749
0.11071470 0.83449384 0.31376777
0.97417325 0.63344111 0.42032443
0.06593214 0.80578834 0.55066750
0.06702937 0.71324859 0.80657725
0.29159931 0.07023401 0.04213442
0.57043744 0.21381845 0.15047301
0.46402421 0.90625835 0.29656694
0.51131623 0.09930297 0.34374668
0.34867819 0.11471233 0.52328844
0.55497365 0.16844142 0.67893196
0.25733378 0.85297228 0.68685915
0.48655413 0.13447929 0.90533147
0.45200477 0.43213210 0.15524433
0.49511166 0.63241609 0.17940957
0.37271069 0.26697515 0.28962555
0.53960496 0.53142625 0.44287742
0.14619063 0.34214356 0.49079416
0.49060606 0.44259549 0.66493140
0.35796007 0.30101698 0.54722965
0.46015491 0.42873884 0.90631608
0.27597557 0.69377743 0.94043616
0.64863309 0.69686475 0.00565240
0.38732828 0.79512021 0.11068981
0.30359601 0.82375401 0.47492044
0.34225918 0.62499326 0.49739648
0.31874800 0.58239874 0.74387638
0.41533306 0.78499272 0.81576795
0.68578828 0.93627601 0.03542233
0.85763888 0.21315878 0.10787712
0.69824311 0.04509844 0.22090020
0.90200348 0.13804479 0.29285971
0.75587229 0.98647219 0.45533697
0.80305626 0.17269406 0.52852960
0.52396905 -0.02245490 0.75729258
0.79818760 0.05967243 0.98854746
0.71528821 0.34379312 0.05583443
0.93200279 0.52169972 0.20128522
0.60891171 0.36708302 0.29539258
0.78774414 0.48211033 0.35748726
0.66239816 0.36998998 0.52519164
0.85491951 0.49253532 0.57524581
0.62627035 0.31997969 0.79452114
0.80599320 0.44956759 0.91387449
0.51433355 0.61288456 0.83199245
0.84722497 0.78828699 0.05818775
0.66288266 0.65243021 0.33999976
0.82068931 0.80020543 0.45416527
0.63014401 0.79015199 0.74005587
0.82943383 0.84668876 0.84079967
0.14700003 0.16689898 0.07484773
0.23383732 0.81186475 0.35936514
0.18042288 0.78117716 0.61019564
0.15818511 0.85328120 0.88804716
0.16826472 0.75357897 0.87809570
0.05970157 0.90592576 0.85948855
0.38039171 0.13546014 0.98089794
0.41541000 0.53384554 0.43417766
0.37727304 0.66468556 0.83805119
0.52378779 0.81550344 0.01692161
0.60275004 0.84250325 0.99260941
0.36557977 0.88728253 0.38165981
0.63510231 0.85596669 0.44088346
0.41375231 0.91018851 0.80051698
0.94358211 0.24009298 0.22908362
0.69753442 0.25375981 0.53710896
0.67618387 0.33415111 0.91979327
0.71037382 0.39388540 0.84208647
0.94481133 0.83848878 0.96108785
0.77769216 0.79865983 0.25041811
0.68036717 0.61991425 0.67565995
0.95189313 0.75966555 0.88157767
0.07883248 0.05926431 0.89195560
0.07247735 0.13062471 0.12060422
0.11987819 0.31680444 0.13062777
0.23002659 0.15347034 0.11062455
0.13213471 0.09842489 0.30312267
0.27791106 0.13465232 0.42648854
0.12816154 0.25337613 0.41355223
0.26527475 0.23738674 0.27043207
0.08178920 0.17908620 0.61225216
0.26238194 0.09228656 0.61596540
0.98750183 0.23189360 0.79708882
0.38051297 0.30141898 0.41816396
0.98495482 0.05611473 0.71220853
0.25725237 0.06916852 0.91374913
0.14275814 0.20378187 0.97846382
0.18923709 0.19387712 0.77655695
0.07644512 0.51550783 0.97442110
0.19702772 0.46571569 0.10522455
0.08505299 0.62248745 0.13901748
0.25248652 0.63255346 0.05000221
0.05684218 0.37459233 0.56433196
0.19355551 0.42652932 0.42308907
0.06232492 0.55409522 0.40480221
0.21558601 0.57255160 0.26753732
0.06616259 0.43782902 0.75664684
0.23275123 0.28887630 0.57945266
0.18254185 0.40816393 0.88761441
0.23169343 0.60038024 0.47336835
0.36284953 0.38169771 0.86127410
0.22039628 0.57202216 0.83272520
0.92617929 0.68195497 0.94073324
0.27204258 0.47027635 0.69355999
0.19254508 0.88849956 0.98112628
0.28135023 0.82657593 0.16206591
0.04378480 0.97191084 0.09176459
0.24980671 0.98901729 0.11559965
0.10695626 0.79904365 0.15788997
0.12975914 0.93554182 0.24737606
0.46137737 0.86163151 0.17898753
0.03409377 0.70110201 0.50451775
0.01815882 0.90408105 0.61006946
0.07329854 0.86780111 0.43454650
0.06324679 0.75746378 0.68739851
0.21901939 0.90317285 0.79805471
0.51562964 0.18958147 0.02667679
0.64178573 0.12779262 0.15081940
0.54054345 0.44072762 0.23842849
0.61325563 0.31944776 0.12512540
0.48305843 0.01106675 0.27258573
0.62610708 0.08712157 0.34310168
0.44805276 0.17526534 0.25590313
0.58172672 0.26012336 0.29544921
0.44988962 0.08968881 0.46118813
0.53993152 0.05751821 0.65956530
0.38780440 0.20279407 0.59637786
0.58272882 0.22020585 0.55865711
0.47538673 0.18850794 0.78613133
0.54269530 0.03748446 0.87049460
0.64409717 0.21588852 0.74286191
0.45069807 0.39322386 0.03062912
0.42967225 0.54142897 0.16059638
0.40801265 0.70272373 0.18013094
0.61528548 0.66062012 0.89024991
0.38606072 0.35533771 0.21357031
0.58298415 0.41387739 0.43195252
0.55651308 0.64386763 0.29168277
0.40647535 0.37478679 0.62099051
0.59969512 0.39860990 0.63615220
0.49222495 0.52050148 0.56436366
0.62664641 0.60480297 0.46031022
0.52231301 0.37895486 0.79793334
0.50466101 0.52927983 0.92891737
0.44374467 0.52211872 0.75084258
0.61156808 0.57569659 0.72305642
0.58355302 0.64546877 0.09529899
0.34577670 0.78072617 -0.01480942
0.56598941 0.83867512 0.38080528
0.63404031 0.95448854 0.15919796
0.37122154 0.73150272 0.48214702
0.69709921 0.78503270 0.45891811
0.26713588 0.90596765 0.56905931
0.65011681 0.93228813 0.48910700
0.34210774 0.62499472 0.62831902
0.52399327 0.74655193 0.77417615
0.37625171 0.83239590 0.69760240
0.71035483 0.00803222 0.92690512
0.78588022 0.16690427 0.01008595
0.79047233 0.30018849 0.13637834
0.94723143 0.21353212 0.01452545
0.81246713 0.12725033 0.21088438
0.96732760 0.04480073 0.27137592
0.86877511 0.15491021 0.41780742
0.75666525 0.06831018 0.54314122
0.88736374 0.19176354 0.61884346
0.95217786 0.54099017 0.62530815
0.60485970 0.89786843 0.71425470
0.90462368 0.02851216 0.94965511
0.86170671 0.34098436 0.90844519
0.75796179 0.44614418 0.04676003
0.01474408 0.43964464 0.17049540
0.90139259 0.56038937 0.08632952
0.91332001 0.49529991 0.87669510
0.71274130 0.40806120 0.30412617
0.87344696 0.44830823 0.27473526
0.74795215 0.58189375 0.31192393
0.94763264 0.61479193 0.28028985
0.75647664 0.44388130 0.49701729
0.88423026 0.39147380 0.62742650
0.76011471 0.58473333 0.64455378
0.88058719 0.53420406 0.44970617
0.03988646 0.35288281 0.96193224
0.77355202 0.57077633 0.92377450
0.05206937 0.60505194 0.79817501
0.75761239 0.71073694 0.04525302
0.92590828 0.74137443 0.13780472
0.77799968 0.00036141 0.09927351
0.70410141 0.74760107 0.26221894
0.03609130 0.74524976 0.31267451
0.75988662 0.98898775 0.32394566
0.78764354 0.84455016 0.16215406
0.83777519 0.81450944 0.32232729
0.87031286 0.70382230 0.47261440
0.66274367 0.70871334 0.64965857
0.83297463 0.90602575 0.49624448
0.73820781 0.79792704 0.79088859
0.78616287 0.86417834 0.96957126
0.87728186 0.91852327 0.75878534
KC2P opt. all (VASP)
1
14.091853 0.062890 0.229006
0.067423 14.598513 -0.083060
0.192004 -0.070689 12.371161
Si C O
67 22 127
Direct configuration= 31
0.01034973 0.98264475 0.96447413
0.07230750 0.03586764 0.21337630
0.19685912 0.17688551 0.34929348
0.98046647 0.16545358 0.68915670
0.19185925 0.17988021 0.64696258
0.98997881 0.94453897 0.72850302
0.16568805 0.12918610 0.88077489
0.10950448 0.41690234 0.03618578
0.19062073 0.57406018 0.13755068
0.01910929 0.32672703 0.19232038
0.17490129 0.53931563 0.38790369
-0.00291802 0.43992834 0.65311607
0.27134512 0.42377320 0.81279345
0.95944484 0.28543179 0.91621517
0.10559855 0.51542236 0.84567098
0.88171570 0.58072737 0.95730704
0.19096565 0.88594073 0.11655636
0.02734378 0.71220346 0.18556795
0.11084237 0.83492558 0.31368327
0.97313227 0.63380357 0.42017770
0.06552081 0.80575703 0.55008882
0.06763281 0.71389712 0.80705346
0.29154906 0.07039210 0.04242284
0.57113698 0.21456198 0.15126636
0.46256368 0.90689787 0.29675035
0.51082057 0.09907132 0.34314378
0.34864805 0.11446137 0.52300392
0.55526948 0.16795293 0.67953245
0.25692286 0.85388295 0.68690672
0.48628643 0.13439012 0.90590946
0.45287541 0.43196915 0.15522813
0.49475027 0.63226257 0.17874373
0.37268170 0.26706453 0.29000098
0.53859897 0.53089214 0.44350157
0.14694854 0.34224195 0.49061764
0.49115026 0.44226870 0.66462136
0.35773106 0.30088024 0.54735556
0.46184954 0.42881589 0.90715497
0.27589576 0.69405282 0.94044776
0.64840886 0.69705059 0.00497135
0.38753150 0.79544050 0.11047482
0.30443899 0.82335784 0.47537887
0.34139275 0.62437943 0.49856366
0.31943443 0.58151060 0.74412020
0.41502494 0.78558984 0.81665279
0.68579881 0.93683980 0.03689939
0.85773578 0.21315245 0.10827142
0.69834020 0.04554530 0.22170038
0.90221953 0.13744290 0.29346282
0.75595128 0.98646877 0.45518113
0.80239455 0.17215637 0.52903176
0.52371592 -0.02236834 0.75704179
0.79832044 0.05887486 0.98941520
0.71559014 0.34316817 0.05553413
0.93255964 0.52216746 0.20145022
0.60912990 0.36785927 0.29573897
0.78895723 0.48171343 0.35805554
0.66408231 0.37178586 0.52435629
0.85353189 0.49340493 0.57555568
0.62666282 0.31955294 0.79484993
0.80623147 0.44899839 0.91446391
0.51252745 0.61374430 0.83306429
0.84683053 0.78817935 0.05795661
0.66254841 0.65153163 0.33898081
0.82008033 0.80035343 0.45351606
0.63046612 0.78980809 0.73914528
0.82949685 0.84697346 0.84213360
0.14547974 0.16734366 0.07439320
0.23516731 0.81298736 0.35963563
0.18048559 0.78165076 0.61036240
0.15775791 0.85312332 0.88922582
0.16945053 0.75337652 0.87843381
0.05883874 0.90499040 0.85977060
0.38051306 0.13522543 0.98179757
0.41453543 0.53241420 0.43522401
0.37832090 0.66398818 0.83856340
0.52580384 0.81548137 0.01529120
0.60201369 0.84113036 0.99492228
0.36306478 0.88824859 0.37917742
0.63392309 0.85625067 0.43892078
0.41329016 0.91054603 0.80006876
0.94457381 0.23976002 0.23003246
0.69519364 0.25266686 0.53579370
0.67439401 0.33456685 0.91861678
0.71074038 0.39371574 0.84130880
0.94660740 0.83790725 0.96163713
0.77832561 0.79850330 0.25092365
0.68032638 0.61884776 0.67602816
0.95511279 0.75877386 0.88231701
0.07927605 0.05996370 0.89242081
0.07205743 0.13064307 0.11981130
0.12002368 0.31767609 0.12879771
0.22986495 0.15330962 0.11055834
0.13262274 0.09833642 0.30230804
0.27737226 0.13423598 0.42677228
0.12815528 0.25366408 0.41394325
0.26504776 0.23745802 0.27083477
0.08212830 0.17913675 0.61233161
0.26254291 0.09237317 0.61512090
0.98749322 0.23105532 0.79765622
0.38028590 0.30136781 0.41849582
0.98477714 0.05530642 0.71213403
0.25837355 0.06948798 0.91415318
0.14287129 0.20402690 0.97897038
0.19010965 0.19279683 0.77609431
0.07630080 0.51573740 0.97372773
0.19716700 0.46584789 0.10464719
0.08475873 0.62219234 0.13956303
0.25288321 0.63311047 0.05042631
0.05797517 0.37595018 0.56506980
0.19401413 0.42646606 0.42261503
0.06176452 0.55396773 0.40430468
0.21557472 0.57215240 0.26744975
0.06472760 0.43836032 0.75652410
0.23332410 0.28930766 0.57889326
0.18187526 0.40723396 0.88679974
0.23054947 0.60115980 0.47282543
0.36328407 0.38197768 0.86347289
0.22052718 0.57136050 0.83224532
0.92509600 0.68318315 0.94210151
0.27227793 0.46946573 0.69420151
0.19169714 0.88938235 0.98146334
0.28201338 0.82650010 0.16151780
0.04292926 0.97250226 0.09132576
0.24978923 0.98883831 0.11550032
0.10732389 0.79864931 0.15760468
0.12932527 0.93531624 0.24611553
0.45975378 0.86217051 0.17813015
0.03416394 0.70183869 0.50425041
0.01742023 0.90371625 0.61058112
0.07349062 0.86846657 0.43477090
0.06478494 0.75703106 0.68673839
0.21874725 0.90396590 0.79860797
0.51614479 0.18975417 0.02690935
0.64134905 0.12830529 0.15101213
0.54079183 0.44176383 0.23859825
0.61350611 0.32004627 0.12413141
0.48232853 0.01154717 0.27136231
0.62589922 0.08731261 0.34258966
0.44785043 0.17511158 0.25623975
0.58200064 0.26120880 0.29370335
0.44982285 0.08871957 0.46060455
0.54005054 0.05713995 0.65948957
0.38802304 0.20254404 0.59649082
0.58462306 0.21830748 0.55848470
0.47553188 0.18865008 0.78673937
0.54199280 0.03675456 0.87078448
0.64544019 0.21556267 0.74286245
0.45297017 0.39257194 0.03122972
0.42934159 0.54122183 0.16025421
0.40774923 0.70270605 0.17938956
0.61446635 0.66110636 0.89035080
0.38652977 0.35530582 0.21345504
0.58326413 0.41425893 0.43158754
0.55575242 0.64319106 0.29089307
0.40614387 0.37469109 0.62073638
0.60036057 0.39882912 0.63546246
0.49276306 0.52081309 0.56517551
0.62688797 0.60429606 0.45984764
0.52161702 0.37905674 0.79707267
0.50651572 0.52842320 0.92917840
0.44334915 0.52158084 0.75158631
0.61119845 0.57583785 0.72352407
0.58352352 0.64512920 0.09458559
0.34540158 0.78199292 -0.01525241
0.56579244 0.83862655 0.37889751
0.63418339 0.95454197 0.16010327
0.37126203 0.73088105 0.48289755
0.69637069 0.78546079 0.45804173
0.26724660 0.90617736 0.56941933
0.64923649 0.93273308 0.48761050
0.34112011 0.62486858 0.62829442
0.52408166 0.74614681 0.77391835
0.37626465 0.83381442 0.69846223
0.71005740 0.00778250 0.92827401
0.78565109 0.16675905 0.01075040
0.79014453 0.30009490 0.13598522
0.94737056 0.21241056 0.01537584
0.81128666 0.12742169 0.21186828
0.96734867 0.04468631 0.27193009
0.86868786 0.15506329 0.41832289
0.75666157 0.06784222 0.54350317
0.88699744 0.19158710 0.61881441
0.95193534 0.54211751 0.62508674
0.60518254 0.89779149 0.71390428
0.90426799 0.02780676 0.94916381
0.86112960 0.33998497 0.90950501
0.75857763 0.44516290 0.04690131
0.01436369 0.43978915 0.16900603
0.90071955 0.56058100 0.08583991
0.91377047 0.49543916 0.87747433
0.71378239 0.40819417 0.30425277
0.87474696 0.44848353 0.27448474
0.74801243 0.58152702 0.31120317
0.94776707 0.61475909 0.28086234
0.75620844 0.44311679 0.49624361
0.88370974 0.39281988 0.62782109
0.76045087 0.58338936 0.64501434
0.87998725 0.53371811 0.45048279
0.03891224 0.35248366 0.96240120
0.77328735 0.57063577 0.92302280
0.05105286 0.60604015 0.79831582
0.75805698 0.70973193 0.04525956
0.92608713 0.74224497 0.13862378
0.77862735 -0.00013799 0.10022945
0.70360722 0.74664270 0.26150245
0.03667285 0.74556254 0.31272526
0.76069594 0.98991044 0.32339356
0.78721342 0.84437102 0.16164271
0.83744730 0.81401392 0.32188950
0.86961716 0.70407042 0.47210312
0.66342422 0.70844173 0.64962649
0.83252780 0.90511553 0.49594640
0.73856657 0.79709949 0.79212239
0.78689087 0.86482729 0.97042257
0.87661450 0.91873863 0.75840277
KC2P opt. all (VASP)
1
14.070407 0.066312 0.232732
0.071018 14.606078 -0.095812
0.194914 -0.081463 12.377331
Si C O
67 22 127
Direct configuration= 32
0.01164927 0.98494091 0.96444478
0.07178762 0.03599987 0.21270723
0.19653161 0.17658424 0.34935793
0.98021791 0.16446678 0.68903449
0.19204557 0.17993463 0.64725967
0.99015031 0.94407913 0.72865321
0.16664444 0.12929525 0.88060109
0.10983439 0.41700712 0.03447924
0.19095436 0.57395617 0.13773379
0.01913255 0.32690999 0.19097035
0.17432609 0.53954321 0.38772161
-0.00334742 0.44107351 0.65221615
0.27158438 0.42558532 0.81459184
0.95948068 0.28449768 0.91652273
0.10476618 0.51557325 0.84486918
0.88160451 0.58081439 0.95766104
0.19137664 0.88576083 0.11671111
0.02771696 0.71282527 0.18572511
0.11119829 0.83521698 0.31370394
0.97237964 0.63416068 0.42018094
0.06530271 0.80579012 0.54961789
0.06834056 0.71448291 0.80726092
0.29151546 0.07032341 0.04278774
0.57180217 0.21518639 0.15179607
0.46124635 0.90732217 0.29649571
0.51038634 0.09890622 0.34268301
0.34866806 0.11436121 0.52262849
0.55565199 0.16771131 0.68006867
0.25639077 0.85471326 0.68703336
0.48619643 0.13443549 0.90640768
0.45360818 0.43184829 0.15522255
0.49441869 0.63203216 0.17816478
0.37271617 0.26721951 0.29029882
0.53792954 0.53044699 0.44395494
0.14754492 0.34251628 0.49035068
0.49164900 0.44185417 0.66438925
0.35769394 0.30071562 0.54745137
0.46340226 0.42864651 0.90783046
0.27575762 0.69427525 0.94044308
0.64832717 0.69722397 0.00457484
0.38768285 0.79577450 0.11021806
0.30513251 0.82313964 0.47578518
0.34050991 0.62387169 0.49948815
0.32018500 0.58080337 0.74417710
0.41480955 0.78600893 0.81761215
0.68581249 0.93720224 0.03809223
0.85789549 0.21298009 0.10874363
0.69841644 0.04602328 0.22232785
0.90248592 0.13718539 0.29396987
0.75598609 0.98642435 0.45502784
0.80188815 0.17179864 0.52960352
0.52351718 -0.02242926 0.75688641
0.79845743 0.05844929 0.98994679
0.71560204 0.34283396 0.05515779
0.93299534 0.52268705 0.20139465
0.60941238 0.36860169 0.29592503
0.78999909 0.48147324 0.35859686
0.66537463 0.37291511 0.52390167
0.85205835 0.49450461 0.57571640
0.62691163 0.31901662 0.79477046
0.80607783 0.44826786 0.91467802
0.51116625 0.61432337 0.83423399
0.84673402 0.78788466 0.05775013
0.66208454 0.65076062 0.33827969
0.81960128 0.80024432 0.45326779
0.63087162 0.78972821 0.73871031
0.82954923 0.84733481 0.84324964
0.14421626 0.16753451 0.07442533
0.23661618 0.81433533 0.35977188
0.18027304 0.78202074 0.61076503
0.15730957 0.85308455 0.88998064
0.17043271 0.75318221 0.87873344
0.05786920 0.90388564 0.86022935
0.38073712 0.13511791 0.98253719
0.41376399 0.53125205 0.43614142
0.37900135 0.66351125 0.83920086
0.52438992 0.81426481 0.01474122
0.60460226 0.84112245 0.99620927
0.36035048 0.88874804 0.37711679
0.63296081 0.85627196 0.43737032
0.41305957 0.91096173 0.79961419
0.94535469 0.23951360 0.23072703
0.69290890 0.25173820 0.53469749
0.67292436 0.33465939 0.91806082
0.71137760 0.39388120 0.84068887
0.94840641 0.83682720 0.96071871
0.77828045 0.79838466 0.25068019
0.68022023 0.61789822 0.67616018
0.95759614 0.75849361 0.88405366
0.07963724 0.06084074 0.89288194
0.07208999 0.13078236 0.11901506
0.12017415 0.31840694 0.12735138
0.22941725 0.15335507 0.11061932
0.13320675 0.09836715 0.30169308
0.27687873 0.13387324 0.42691341
0.12813878 0.25395993 0.41428732
0.26487578 0.23758258 0.27112869
0.08235548 0.17919820 0.61250401
0.26255154 0.09242557 0.61458562
0.98745641 0.23035993 0.79812122
0.38009538 0.30131700 0.41873509
0.98460466 0.05479026 0.71213652
0.25929019 0.06971564 0.91440636
0.14289187 0.20443721 0.97921775
0.19089757 0.19192262 0.77586917
0.07622201 0.51594492 0.97329752
0.19726172 0.46593504 0.10400152
0.08434411 0.62198399 0.14005718
0.25332510 0.63356166 0.05075587
0.05904430 0.37698525 0.56547475
0.19432912 0.42646637 0.42220966
0.06128652 0.55380795 0.40399264
0.21560703 0.57170967 0.26750160
0.06348921 0.43884598 0.75616845
0.23375249 0.28963046 0.57841116
0.18132955 0.40645215 0.88631365
0.22973371 0.60187434 0.47233710
0.36346800 0.38238492 0.86534902
0.22077738 0.57062788 0.83196846
0.92402979 0.68418728 0.94312278
0.27260804 0.46876753 0.69506089
0.19087581 0.89013287 0.98175444
0.28240620 0.82651085 0.16095759
0.04227838 0.97306501 0.09086721
0.24986229 0.98874372 0.11542008
0.10777337 0.79846195 0.15721693
0.12901486 0.93520563 0.24506997
0.45853260 0.86279864 0.17764822
0.03410154 0.70242075 0.50405949
0.01679387 0.90319501 0.61102701
0.07366652 0.86904859 0.43501756
0.06622534 0.75659160 0.68607805
0.21841443 0.90467958 0.79911426
0.51665826 0.18984918 0.02719068
0.64096498 0.12872023 0.15115033
0.54113490 0.44262742 0.23881221
0.61371166 0.32044670 0.12324443
0.48168927 0.01184379 0.27044208
0.62556241 0.08750803 0.34218866
0.44763033 0.17521413 0.25666224
0.58214104 0.26202172 0.29231613
0.44980480 0.08784050 0.46004049
0.54009409 0.05669772 0.65961358
0.38828817 0.20233071 0.59645143
0.58654210 0.21666764 0.55825047
0.47580247 0.18868562 0.78728221
0.54133553 0.03616963 0.87090750
0.64645715 0.21535043 0.74292119
0.45496511 0.39204413 0.03175331
0.42906236 0.54095227 0.15992219
0.40759898 0.70272680 0.17862311
0.61366494 0.66148609 0.89038314
0.38692247 0.35512596 0.21348894
0.58341753 0.41455902 0.43128096
0.55512292 0.64255895 0.29025671
0.40612777 0.37464911 0.62057343
0.60100507 0.39901746 0.63468697
0.49314566 0.52105771 0.56594208
0.62707906 0.60395627 0.45917040
0.52091580 0.37909517 0.79637716
0.50805585 0.52799164 0.92913138
0.44287427 0.52114648 0.75212669
0.61097714 0.57600355 0.72390709
0.58356422 0.64483877 0.09394548
0.34525117 0.78301080 -0.01566476
0.56551897 0.83876264 0.37729480
0.63427866 0.95472436 0.16093394
0.37134352 0.73036851 0.48354376
0.69565985 0.78588743 0.45727487
0.26764306 0.90633985 0.56954906
0.64847053 0.93314524 0.48625480
0.34016515 0.62471929 0.62851394
0.52440439 0.74586264 0.77346996
0.37617523 0.83486223 0.69909045
0.70970716 0.00759393 0.92945925
0.78544519 0.16644348 0.01122545
0.78999333 0.29987514 0.13576642
0.94744707 0.21156761 0.01603374
0.81024375 0.12769788 0.21271131
0.96724233 0.04459954 0.27251989
0.86852187 0.15521220 0.41881942
0.75666557 0.06750971 0.54378584
0.88665966 0.19133644 0.61884954
0.95180867 0.54292219 0.62498496
0.60551203 0.89758972 0.71366226
0.90421310 0.02718051 0.94862706
0.86067857 0.33920122 0.91035179
0.75914478 0.44444054 0.04680922
0.01417000 0.43996679 0.16762625
0.90021139 0.56072324 0.08566714
0.91420560 0.49549783 0.87825056
0.71471528 0.40816540 0.30427538
0.87573440 0.44875319 0.27432066
0.74818303 0.58117633 0.31056684
0.94774269 0.61468704 0.28116575
0.75598399 0.44258873 0.49562526
0.88359379 0.39417935 0.62833434
0.76063479 0.58222979 0.64534811
0.87936873 0.53343812 0.45105437
0.03803611 0.35218902 0.96279042
0.77289610 0.57048344 0.92239712
0.05024359 0.60675476 0.79844499
0.75819844 0.70901439 0.04512405
0.92620831 0.74293053 0.13926303
0.77909215 -0.00049266 0.10130108
0.70327929 0.74573903 0.26098224
0.03703928 0.74566693 0.31268925
0.76145234 0.99055555 0.32313669
0.78692582 0.84404409 0.16165946
0.83745187 0.81370939 0.32149971
0.86886835 0.70442225 0.47160403
0.66417285 0.70798439 0.64956575
0.83207982 0.90429685 0.49568259
0.73871573 0.79642907 0.79305284
0.78743682 0.86528381 0.97106001
0.87596066 0.91877112 0.75819415
KC2P opt. all (VASP)
1
14.031475 0.072525 0.239497
0.077543 14.619811 -0.118960
0.200196 -0.101021 12.388530
Si C O
67 22 127
Direct configuration= 33
0.01401090 0.98910647 0.96439504
0.07084261 0.03623915 0.21149379
0.19593627 0.17603783 0.34947451
0.97976652 0.16267626 0.68881104
0.19238420 0.18003368 0.64779873
0.99046228 0.94324491 0.72892475
0.16838328 0.12949263 0.88028537
0.11043477 0.41719481 0.03138281
0.19156092 0.57376756 0.13806564
0.01917525 0.32724014 0.18852113
0.17328025 0.53995614 0.38739201
-0.00412834 0.44315032 0.65058570
0.27201785 0.42887553 0.81785820
0.95954619 0.28280321 0.91707901
0.10325307 0.51584634 0.84341513
0.88140220 0.58097280 0.95830358
0.19212390 0.88543444 0.11699133
0.02839507 0.71395353 0.18601121
0.11184526 0.83574558 0.31374176
0.97101111 0.63480897 0.42018793
0.06490635 0.80584962 0.54876360
0.06962695 0.71554573 0.80763803
0.29145427 0.07019927 0.04344974
0.57301106 0.21631973 0.15275797
0.45885118 0.90809227 0.29603527
0.50959711 0.09860625 0.34184691
0.34870464 0.11417897 0.52194707
0.55634736 0.16727348 0.68104095
0.25542293 0.85622019 0.68726501
0.48603258 0.13451853 0.90731181
0.45494051 0.43162865 0.15521175
0.49381617 0.63161346 0.17711407
0.37277866 0.26750111 0.29083950
0.53671249 0.52964019 0.44477711
0.14862918 0.34301340 0.48986645
0.49255606 0.44110150 0.66396702
0.35762650 0.30041707 0.54762492
0.46622510 0.42833940 0.90905484
0.27550637 0.69467888 0.94043508
0.64817871 0.69753806 0.00385576
0.38795795 0.79638012 0.10975272
0.30639336 0.82274399 0.47652159
0.33890469 0.62295207 0.50116517
0.32154993 0.57951989 0.74427856
0.41441739 0.78677071 0.81935377
0.68583676 0.93786145 0.04025726
0.85818577 0.21266790 0.10960002
0.69855459 0.04689135 0.22346723
0.90297018 0.13671873 0.29488924
0.75604947 0.98634353 0.45474962
0.80096740 0.17115055 0.53064059
0.52315594 -0.02253991 0.75660447
0.79870652 0.05767777 0.99091045
0.71562398 0.34222706 0.05447431
0.93378725 0.52362952 0.20129452
0.60992554 0.36994886 0.29626386
0.79189324 0.48103771 0.35957800
0.66772385 0.37496285 0.52307811
0.84937870 0.49650074 0.57601097
0.62736429 0.31804329 0.79462511
0.80579877 0.44694274 0.91506523
0.50869073 0.61537622 0.83635826
0.84655879 0.78734974 0.05737499
0.66124180 0.64936095 0.33700637
0.81873044 0.80004621 0.45281739
0.63160907 0.78958252 0.73792069
0.82964389 0.84799193 0.84527528
0.14191900 0.16788140 0.07448474
0.23924970 0.81678066 0.36002074
0.17988627 0.78269268 0.61149640
0.15649416 0.85301543 0.89135042
0.17221843 0.75282962 0.87927614
0.05610683 0.90188218 0.86106023
0.38114427 0.13492370 0.98387886
0.41236165 0.52914500 0.43780431
0.38023847 0.66264644 0.84035620
0.52182006 0.81205737 0.01374186
0.60930811 0.84110869 0.99854288
0.35541609 0.88965269 0.37338044
0.63121184 0.85630895 0.43455771
0.41264030 0.91171546 0.79879032
0.94677427 0.23906706 0.23198638
0.68875583 0.25005278 0.53270809
0.67025252 0.33482720 0.91705313
0.71253628 0.39418029 0.83956396
0.95167808 0.83486554 0.95904919
0.77819848 0.79816909 0.25023824
0.68002765 0.61617558 0.67639801
0.96211066 0.75798635 0.88720271
0.08029334 0.06243251 0.89372007
0.07214943 0.13103401 0.11757056
0.12044792 0.31973101 0.12472836
0.22860324 0.15343781 0.11073031
0.13426877 0.09842183 0.30057697
0.27598157 0.13321549 0.42716911
0.12810852 0.25449717 0.41491216
0.26456293 0.23780907 0.27166232
0.08276844 0.17930982 0.61281680
0.26256741 0.09251991 0.61361447
0.98738966 0.22909884 0.79896366
0.37974894 0.30122521 0.41916926
0.98429130 0.05385382 0.71214017
0.26095653 0.07012862 0.91486562
0.14292901 0.20518199 0.97966736
0.19233060 0.19033579 0.77545856
0.07607883 0.51632090 0.97251737
0.19743414 0.46609227 0.10283009
0.08359021 0.62160681 0.14095365
0.25412816 0.63438055 0.05135442
0.06098746 0.37886338 0.56621082
0.19490197 0.42646625 0.42147395
0.06041765 0.55351784 0.40342646
0.21566595 0.57090642 0.26759483
0.06123757 0.43972724 0.75552480
0.23453138 0.29021531 0.57753675
0.18033796 0.40503322 0.88543052
0.22825038 0.60317052 0.47145289
0.36380153 0.38312625 0.86875382
0.22123273 0.56929811 0.83146459
0.92209045 0.68601100 0.94497836
0.27320825 0.46750171 0.69661870
0.18938207 0.89149538 0.98228451
0.28312060 0.82652944 0.15994092
0.04109491 0.97408575 0.09003664
0.24999521 0.98857194 0.11527428
0.10859081 0.79812128 0.15651275
0.12845094 0.93500368 0.24317285
0.45631221 0.86393821 0.17677571
0.03398788 0.70347663 0.50371420
0.01565517 0.90225014 0.61183545
0.07398595 0.87010486 0.43546610
0.06884462 0.75579273 0.68487820
0.21780879 0.90597529 0.80003445
0.51759164 0.19002173 0.02770101
0.64026645 0.12947344 0.15140210
0.54175814 0.44419446 0.23920182
0.61408552 0.32117197 0.12163567
0.48052720 0.01238104 0.26877331
0.62495012 0.08786222 0.34146164
0.44722994 0.17540086 0.25742914
0.58239641 0.26349478 0.28980052
0.44977262 0.08624478 0.45901540
0.54017345 0.05589548 0.65983772
0.38877032 0.20194346 0.59637941
0.59003203 0.21369114 0.55782126
0.47629423 0.18875072 0.78826707
0.54014079 0.03510878 0.87113002
0.64830618 0.21496497 0.74302675
0.45859221 0.39108629 0.03270117
0.42855495 0.54046285 0.15931942
0.40732607 0.70276349 0.17723254
0.61220769 0.66217548 0.89044300
0.38763651 0.35479949 0.21354989
0.58369638 0.41510303 0.43072517
0.55397898 0.64141148 0.28910125
0.40609859 0.37457271 0.62027771
0.60217704 0.39935785 0.63327985
0.49384086 0.52150242 0.56733322
0.62742689 0.60333877 0.45794082
0.51964114 0.37916428 0.79511568
0.51085621 0.52720787 0.92904433
0.44201090 0.52035930 0.75310666
0.61057455 0.57630482 0.72460251
0.58363860 0.64431094 0.09278346
0.34497736 0.78485718 -0.01641096
0.56502230 0.83900754 0.37438718
0.63445147 0.95505636 0.16244144
0.37149168 0.72943936 0.48471528
0.69436755 0.78666082 0.45588468
0.26836374 0.90663468 0.56978452
0.64707823 0.93389159 0.48379617
0.33842893 0.62444914 0.62891255
0.52499148 0.74534631 0.77265566
0.37601190 0.83676426 0.70023233
0.70907004 0.00725351 0.93160967
0.78507081 0.16587164 0.01208694
0.78971864 0.29947617 0.13536911
0.94758635 0.21003900 0.01722585
0.80834718 0.12820059 0.21424209
0.96704881 0.04444294 0.27358996
0.86821983 0.15548313 0.41972074
0.75667290 0.06690678 0.54429811
0.88604563 0.19088182 0.61891302
0.95157800 0.54438212 0.62480185
0.60611126 0.89722316 0.71322256
0.90411380 0.02604354 0.94765201
0.85985861 0.33778051 0.91188703
0.76017630 0.44312951 0.04664043
0.01381828 0.44028735 0.16512317
0.89928750 0.56098132 0.08535422
0.91499640 0.49560511 0.87965884
0.71641138 0.40811283 0.30431580
0.87752959 0.44924181 0.27402285
0.74849362 0.58053910 0.30941150
0.94769828 0.61455672 0.28171617
0.75557639 0.44162988 0.49450244
0.88338212 0.39664673 0.62926821
0.76096961 0.58012621 0.64595143
0.87824412 0.53293113 0.45209134
0.03644321 0.35165533 0.96349661
0.77218506 0.57020638 0.92126181
0.04877184 0.60805189 0.79868117
0.75845605 0.70771224 0.04487675
0.92642807 0.74417521 0.14042411
0.77993698 -0.00113496 0.10324456
0.70268370 0.74409885 0.26003684
0.03770546 0.74585613 0.31262387
0.76282734 0.99172536 0.32267136
0.78640309 0.84345107 0.16168941
0.83746048 0.81315632 0.32079188
0.86750693 0.70506027 0.47069955
0.66553419 0.70715418 0.64945425
0.83126583 0.90281127 0.49520265
0.73898691 0.79521383 0.79473977
0.78842896 0.86611275 0.97221713
0.87477197 0.91883010 0.75781606
KC2P opt. all (VASP)
1
14.012657 0.074477 0.243081
0.079541 14.624067 -0.126061
0.202923 -0.106966 12.399424
Si C O
67 22 127
Direct configuration= 34
0.01520346 0.99097241 0.96391577
0.07047332 0.03625201 0.21081350
0.19585261 0.17616790 0.34960820
0.97948449 0.16214455 0.68875021
0.19248087 0.17996705 0.64746589
0.99028952 0.94277900 0.72941618
0.16914593 0.12954551 0.88051349
0.11077611 0.41708324 0.02989809
0.19179808 0.57382309 0.13802267
0.01914545 0.32716318 0.18748908
0.17298190 0.53978391 0.38719586
-0.00464636 0.44381612 0.65015324
0.27233454 0.43025928 0.81934794
0.95926380 0.28201139 0.91740642
0.10224722 0.51608469 0.84275989
0.88126199 0.58139853 0.95858404
0.19251663 0.88514182 0.11711549
0.02882534 0.71447379 0.18580604
0.11256355 0.83597295 0.31408854
0.97071138 0.63515584 0.42035984
0.06506277 0.80617805 0.54844703
0.07072349 0.71592868 0.80746074
0.29140679 0.07008548 0.04409771
0.57351528 0.21704170 0.15284764
0.45753577 0.90845065 0.29514615
0.50916895 0.09854788 0.34138994
0.34878513 0.11423760 0.52145675
0.55686977 0.16705141 0.68152380
0.25473815 0.85703634 0.68767718
0.48630745 0.13460223 0.90780210
0.45542020 0.43150505 0.15534542
0.49361963 0.63125515 0.17641358
0.37275741 0.26772016 0.29097304
0.53659409 0.52943104 0.44493316
0.14899805 0.34357863 0.48959461
0.49278551 0.44066143 0.66408416
0.35781576 0.30019745 0.54773128
0.46738600 0.42771393 0.90959726
0.27542773 0.69486516 0.94059196
0.64833346 0.69775264 0.00386060
0.38791548 0.79641710 0.10921639
0.30704568 0.82281470 0.47711238
0.33806682 0.62260047 0.50146789
0.32250942 0.57894444 0.74408302
0.41444905 0.78707062 0.82037125
0.68602460 0.93807361 0.04134478
0.85829852 0.21228222 0.11034639
0.69862150 0.04754538 0.22384544
0.90292475 0.13715247 0.29529707
0.75595426 0.98611013 0.45447083
0.80054873 0.17106514 0.53110102
0.52304043 -0.02290743 0.75659449
0.79883039 0.05768685 0.99132689
0.71534502 0.34214059 0.05368563
0.93412407 0.52415430 0.20067494
0.61043386 0.37077699 0.29622349
0.79272512 0.48117066 0.35959254
0.66793466 0.37460163 0.52306534
0.84807511 0.49792074 0.57670246
0.62729089 0.31765248 0.79373284
0.80566988 0.44633943 0.91499833
0.50808311 0.61557403 0.83773242
0.84690957 0.78675880 0.05710814
0.66073384 0.64865807 0.33645118
0.81803303 0.79972057 0.45267001
0.63211143 0.78968424 0.73805011
0.82965346 0.84862109 0.84594878
0.14233352 0.16815768 0.07451533
0.24111646 0.81879465 0.35976463
0.17914396 0.78290693 0.61228744
0.15604268 0.85297655 0.89159789
0.17286807 0.75284191 0.87945610
0.05460103 0.90066281 0.86218191
0.38142340 0.13495788 0.98461154
0.41149079 0.52828570 0.43873926
0.38034444 0.66256350 0.84116138
0.52220454 0.81147120 0.01315630
0.60989437 0.84041610 0.99995560
0.35185615 0.88923835 0.37169920
0.63100590 0.85641662 0.43386494
0.41264508 0.91210750 0.79829464
0.94737522 0.23891639 0.23234043
0.68667327 0.24941073 0.53179422
0.66963264 0.33504610 0.91755207
0.71286219 0.39416068 0.83917036
0.95368670 0.83372171 0.95654253
0.77706659 0.79773219 0.24916168
0.67965778 0.61567735 0.67635370
0.96390665 0.75786555 0.88974721
0.08070263 0.06372105 0.89408925
0.07160976 0.13085817 0.11736616
0.12066820 0.32024596 0.12365888
0.22762716 0.15368760 0.11083522
0.13460516 0.09821810 0.29978997
0.27554480 0.13288756 0.42712600
0.12807888 0.25464386 0.41512502
0.26442307 0.23795746 0.27196779
0.08271745 0.17934312 0.61317274
0.26240694 0.09251036 0.61344954
0.98730754 0.22832326 0.79912749
0.37964686 0.30116561 0.41930516
0.98415437 0.05357209 0.71222586
0.26165755 0.07025248 0.91484546
0.14283596 0.20568946 0.97928925
0.19311583 0.18974213 0.77564725
0.07611961 0.51653331 0.97215485
0.19752344 0.46621310 0.10199882
0.08314757 0.62145545 0.14143707
0.25458023 0.63470347 0.05166877
0.06201996 0.37963335 0.56622485
0.19510628 0.42672405 0.42103008
0.05974386 0.55342766 0.40339478
0.21576719 0.57041537 0.26777393
0.06020326 0.44022953 0.75500552
0.23477529 0.29036423 0.57721581
0.17974707 0.40433309 0.88538462
0.22771634 0.60389088 0.47104885
0.36362018 0.38395468 0.87048558
0.22158516 0.56839489 0.83155434
0.92092662 0.68667591 0.94567474
0.27371301 0.46693189 0.69764674
0.18851663 0.89215635 0.98268618
0.28303304 0.82663808 0.15943551
0.04062247 0.97479575 0.08985510
0.25018320 0.98852560 0.11525931
0.10919505 0.79812809 0.15599285
0.12820089 0.93503919 0.24236239
0.45570273 0.86484440 0.17670392
0.03356470 0.70369857 0.50338234
0.01514645 0.90139844 0.61199367
0.07418230 0.87059973 0.43553539
0.07039782 0.75527053 0.68427926
0.21736891 0.90664100 0.80037849
0.51809057 0.19003400 0.02797413
0.64014002 0.12948996 0.15157793
0.54234603 0.44488272 0.23956038
0.61412605 0.32136812 0.12094892
0.47988083 0.01230385 0.26813913
0.62447544 0.08809034 0.34120412
0.44702777 0.17578343 0.25807136
0.58239570 0.26411513 0.28885675
0.44972684 0.08541891 0.45856662
0.54017399 0.05561222 0.66013842
0.38915752 0.20176339 0.59609248
0.59191727 0.21219365 0.55758696
0.47681317 0.18868947 0.78870587
0.53949959 0.03478995 0.87112359
0.64894938 0.21472545 0.74299552
0.46048661 0.39066586 0.03298259
0.42828116 0.54007250 0.15893940
0.40728270 0.70290764 0.17633359
0.61130411 0.66240233 0.89034240
0.38808623 0.35453528 0.21371601
0.58375099 0.41531074 0.43052549
0.55347735 0.64078646 0.28870636
0.40658146 0.37462274 0.62019173
0.60286271 0.39952171 0.63243519
0.49405842 0.52167605 0.56819746
0.62735516 0.60302221 0.45702871
0.51934943 0.37890901 0.79429484
0.51213906 0.52734578 0.92865232
0.44145966 0.52005483 0.75331464
0.61062643 0.57637540 0.72479696
0.58361187 0.64402359 0.09231626
0.34499778 0.78560739 -0.01696759
0.56411717 0.83928131 0.37262588
0.63442002 0.95549530 0.16340707
0.37163652 0.72898806 0.48527364
0.69357224 0.78705370 0.45515246
0.26920054 0.90680119 0.56957516
0.64633782 0.93414786 0.48230339
0.33740405 0.62424203 0.62977955
0.52528754 0.74530492 0.77200543
0.37580231 0.83739435 0.70078063
0.70861763 0.00714742 0.93268337
0.78491936 0.16523976 0.01240448
0.78980557 0.29908726 0.13537477
0.94769049 0.20950778 0.01750810
0.80767831 0.12868727 0.21516292
0.96690964 0.04423997 0.27419064
0.86795553 0.15561416 0.42020925
0.75665659 0.06659975 0.54454392
0.88579028 0.19052039 0.61918130
0.95134535 0.54509355 0.62460006
0.60645552 0.89690783 0.71308006
0.90442564 0.02546978 0.94705171
0.85958691 0.33709124 0.91253542
0.76069161 0.44273031 0.04625633
0.01380831 0.44051294 0.16377185
0.89897324 0.56109469 0.08586876
0.91529106 0.49540934 0.88048631
0.71717658 0.40779767 0.30426580
0.87817478 0.44959941 0.27413419
0.74887095 0.58001912 0.30893526
0.94741965 0.61461085 0.28190565
0.75597011 0.44172562 0.49404749
0.88347488 0.39811263 0.62977064
0.76111333 0.57891937 0.64603938
0.87755455 0.53297865 0.45223123
0.03562213 0.35152272 0.96373748
0.77177392 0.56992945 0.92078729
0.04827587 0.60843107 0.79884502
0.75835244 0.70736362 0.04459835
0.92647747 0.74472103 0.14087228
0.78033019 -0.00121158 0.10425588
0.70277158 0.74342867 0.25967488
0.03796060 0.74587330 0.31263402
0.76358313 0.99206383 0.32299777
0.78620140 0.84296287 0.16219957
0.83783929 0.81305211 0.32061850
0.86688757 0.70513468 0.47025603
0.66651720 0.70625298 0.64933660
0.83079675 0.90242575 0.49506872
0.73906581 0.79473734 0.79550591
0.78889135 0.86632923 0.97279605
0.87410829 0.91853989 0.75794488
KC2P opt. all (VASP)
1
13.962977 0.079630 0.252544
0.084817 14.635302 -0.144810
0.210122 -0.122663 12.428188
Si C O
67 22 127
Direct configuration= 35
0.01835571 0.99589633 0.96265337
0.06949736 0.03628537 0.20901934
0.19563133 0.17651138 0.34996113
0.97873913 0.16074120 0.68858916
0.19273662 0.17979081 0.64658774
0.98983275 0.94154989 0.73071194
0.17116203 0.12968504 0.88111467
0.11167928 0.41678706 0.02598120
0.19242505 0.57396950 0.13790920
0.01906721 0.32695894 0.18476662
0.17219333 0.53932923 0.38667845
-0.00601588 0.44557315 0.64901393
0.27317050 0.43391299 0.82327943
0.95851740 0.27992192 0.91826909
0.09958830 0.51671347 0.84103267
0.88089104 0.58252254 0.95932459
0.19355492 0.88436949 0.11744223
0.02996275 0.71584656 0.18526525
0.11446224 0.83657316 0.31500302
0.96991876 0.63607165 0.42081408
0.06547634 0.80704453 0.54761236
0.07362232 0.71693883 0.80699275
0.29128102 0.06978584 0.04580683
0.57484796 0.21894715 0.15308485
0.45405855 0.90939609 0.29280245
0.50803727 0.09839351 0.34018480
0.34899813 0.11439179 0.52016340
0.55825070 0.16646561 0.68279671
0.25292730 0.85919116 0.68876622
0.48703385 0.13482357 0.90909528
0.45668836 0.43117877 0.15569744
0.49310053 0.63030876 0.17456545
0.37270109 0.26829849 0.29132565
0.53628110 0.52887921 0.44534457
0.14997314 0.34507004 0.48887811
0.49339221 0.43949997 0.66439229
0.35831613 0.29961782 0.54801132
0.47045502 0.42606322 0.91102616
0.27521968 0.69535703 0.94100615
0.64874250 0.69831892 0.00387356
0.38780344 0.79651417 0.10780174
0.30876988 0.82300171 0.47867034
0.33585175 0.62167309 0.50226659
0.32504635 0.57742505 0.74356555
0.41453215 0.78786328 0.82305562
0.68652060 0.93863465 0.04421362
0.85859639 0.21126502 0.11231452
0.69879795 0.04927198 0.22484401
0.90280426 0.13829772 0.29637354
0.75570279 0.98549383 0.45373518
0.79944171 0.17084036 0.53231576
0.52273522 -0.02387741 0.75656770
0.79915768 0.05771122 0.99242530
0.71460796 0.34191162 0.05160532
0.93501460 0.52553859 0.19904111
0.61177741 0.37296249 0.29611784
0.79492426 0.48152129 0.35963040
0.66849212 0.37364816 0.52303090
0.84462794 0.50166987 0.57852973
0.62709745 0.31662009 0.79137866
0.80532941 0.44474705 0.91482107
0.50647601 0.61609781 0.84135802
0.84783726 0.78519869 0.05640306
0.65939149 0.64680252 0.33498605
0.81618950 0.79886118 0.45228134
0.63343940 0.78995268 0.73839123
0.82967818 0.85028239 0.84772630
0.14342924 0.16888675 0.07459609
0.24605089 0.82410933 0.35909056
0.17718104 0.78347353 0.61437502
0.15484900 0.85287435 0.89225100
0.17458544 0.75287429 0.87993027
0.05062009 0.89744617 0.86514010
0.38216094 0.13504877 0.98654405
0.40918839 0.52601899 0.44120493
0.38062424 0.66234540 0.84328509
0.52322150 0.80992331 0.01161046
0.61144383 0.83858940 0.00368055
0.34244577 0.88814431 0.36726673
0.63046178 0.85670013 0.43203785
0.41265781 0.91314173 0.79698770
0.94896383 0.23851887 0.23327365
0.68116836 0.24771594 0.52938438
0.66799354 0.33562461 0.91886906
0.71372398 0.39410837 0.83813181
0.95899852 0.83069930 0.94992701
0.77407490 0.79657836 0.24632218
0.67868017 0.61436244 0.67623638
0.96865349 0.75754874 0.89645746
0.08178400 0.06712223 0.89506468
0.07018321 0.13039408 0.11682718
0.12125085 0.32160388 0.12083839
0.22504657 0.15434736 0.11111316
0.13549492 0.09767942 0.29771341
0.27439028 0.13202216 0.42701215
0.12800034 0.25503125 0.41568675
0.26405311 0.23834950 0.27277390
0.08258246 0.17943138 0.61411175
0.26198279 0.09248505 0.61301462
0.98709065 0.22627642 0.79955854
0.37937695 0.30100847 0.41966364
0.98379244 0.05282866 0.71245158
0.26351078 0.07057908 0.91479188
0.14258994 0.20702850 0.97829271
0.19519187 0.18817515 0.77614341
0.07622753 0.51709351 0.97119885
0.19775987 0.46653111 0.09980619
0.08197719 0.62105664 0.14271239
0.25577506 0.63555595 0.05249810
0.06474924 0.38166523 0.56626215
0.19564652 0.42740395 0.41985944
0.05796263 0.55318987 0.40331162
0.21603493 0.56911945 0.26824552
0.05746893 0.44155509 0.75363737
0.23542023 0.29075685 0.57636924
0.17818525 0.40248537 0.88526297
0.22630439 0.60579193 0.46998462
0.36313959 0.38614310 0.87505507
0.22251719 0.56601093 0.83178942
0.91784923 0.68843203 0.94751367
0.27504717 0.46542882 0.70035723
0.18622823 0.89390164 0.98374743
0.28280177 0.82692432 0.15810256
0.03937333 0.97666968 0.08937770
0.25068021 0.98840321 0.11521962
0.11079272 0.79814529 0.15462094
0.12754022 0.93513213 0.24022482
0.45409115 0.86723631 0.17651644
0.03244601 0.70428419 0.50250763
0.01380183 0.89915085 0.61241016
0.07470116 0.87190586 0.43571875
0.07450450 0.75389101 0.68269728
0.21620557 0.90839858 0.80128739
0.51940942 0.19006646 0.02869419
0.63980568 0.12953379 0.15204188
0.54389976 0.44669942 0.24050672
0.61423345 0.32188507 0.11913767
0.47817236 0.01209970 0.26646671
0.62322057 0.08869233 0.34052555
0.44649284 0.17679391 0.25976615
0.58239404 0.26575145 0.28636817
0.44960635 0.08323869 0.45738160
0.54017539 0.05486491 0.66093116
0.39018135 0.20128766 0.59533502
0.59690195 0.20824028 0.55696508
0.47818489 0.18852808 0.78986283
0.53780460 0.03394870 0.87110667
0.65064989 0.21409299 0.74291223
0.46549484 0.38955576 0.03372271
0.42755769 0.53904193 0.15793663
0.40716842 0.70328717 0.17396256
0.60891527 0.66300131 0.89007814
0.38927518 0.35383796 0.21415344
0.58389539 0.41585872 0.42999906
0.55215165 0.63913660 0.28766420
0.40785803 0.37475449 0.61996458
0.60467574 0.39995303 0.63020682
0.49463307 0.52213515 0.57047725
0.62716609 0.60218575 0.45462230
0.51857873 0.37823449 0.79212947
0.51553065 0.52770889 0.92761742
0.44000240 0.51925163 0.75386326
0.61076345 0.57656188 0.72530995
0.58354156 0.64326468 0.09108346
0.34505173 0.78758687 -0.01843477
0.56172503 0.84000238 0.36798105
0.63433624 0.95665486 0.16595493
0.37201931 0.72779744 0.48674570
0.69146988 0.78809019 0.45322226
0.27141280 0.90724013 0.56902245
0.64438105 0.93482293 0.47836668
0.33469426 0.62369670 0.63206710
0.52607058 0.74519485 0.77028994
0.37524769 0.83905804 0.70222805
0.70742111 0.00686871 0.93551582
0.78451908 0.16357240 0.01324127
0.79003553 0.29806077 0.13538905
0.94796588 0.20810595 0.01825172
0.80590941 0.12997300 0.21759319
0.96654149 0.04370495 0.27577494
0.86725652 0.15596062 0.42149826
0.75661347 0.06578964 0.54519187
0.88511520 0.18956683 0.61988865
0.95073011 0.54697117 0.62406905
0.60736583 0.89607528 0.71270343
0.90525057 0.02395465 0.94546710
0.85886857 0.33527278 0.91424494
0.76205428 0.44167609 0.04524211
0.01378252 0.44110694 0.16020768
0.89814216 0.56139457 0.08722645
0.91606972 0.49489340 0.88266849
0.71919967 0.40696550 0.30413279
0.87988026 0.45054311 0.27442791
0.74986891 0.57864606 0.30767791
0.94668291 0.61475402 0.28240580
0.75701115 0.44197768 0.49284721
0.88371927 0.40198215 0.63109811
0.76149371 0.57573413 0.64626944
0.87573147 0.53310450 0.45260088
0.03345139 0.35117328 0.96437334
0.77068734 0.56919818 0.91953551
0.04696445 0.60943224 0.79927822
0.75807881 0.70644325 0.04386353
0.92660762 0.74616210 0.14205524
0.78136927 -0.00141289 0.10692310
0.70300435 0.74165943 0.25871899
0.03863511 0.74591851 0.31266061
0.76558091 0.99295724 0.32385865
0.78566813 0.84167494 0.16354472
0.83884088 0.81277675 0.32016068
0.86525035 0.70533084 0.46908674
0.66911638 0.70387386 0.64902407
0.82955689 0.90140824 0.49471525
0.73927420 0.79348051 0.79752608
0.79011340 0.86690103 0.97432310
0.87235378 0.91777432 0.75828479
KC2P opt. all (VASP)
1
13.943005 0.079014 0.256084
0.084055 14.641597 -0.149098
0.212707 -0.126223 12.444305
Si C O
67 22 127
Direct configuration= 36
0.01951369 0.99743871 0.96210561
0.06908618 0.03630780 0.20831500
0.19535900 0.17679916 0.34995279
0.97849296 0.16064406 0.68873721
0.19270497 0.17974722 0.64628478
0.98935173 0.94097898 0.73144393
0.17232506 0.13024611 0.88165008
0.11214778 0.41648125 0.02427893
0.19247667 0.57399951 0.13770637
0.01904119 0.32691636 0.18358807
0.17182521 0.53893180 0.38656047
-0.00658049 0.44607777 0.64849693
0.27291323 0.43522151 0.82527758
0.95807911 0.27904348 0.91858092
0.09818884 0.51694405 0.84058503
0.88036560 0.58269343 0.95965651
0.19351282 0.88423579 0.11738146
0.03055801 0.71650755 0.18492552
0.11566930 0.83687887 0.31582106
0.96976586 0.63630860 0.42089685
0.06588239 0.80761132 0.54681908
0.07503397 0.71688345 0.80678609
0.29150931 0.06986561 0.04642300
0.57542651 0.21963729 0.15273404
0.45196200 0.90976366 0.29219830
0.50736861 0.09830604 0.33941349
0.34897989 0.11447541 0.51960548
0.55883134 0.16578611 0.68332216
0.25213510 0.86018925 0.68918594
0.48764144 0.13484024 0.90981993
0.45715564 0.43089054 0.15608998
0.49295651 0.62983026 0.17362092
0.37256907 0.26849910 0.29152350
0.53611100 0.52870733 0.44561355
0.15023238 0.34577679 0.48846765
0.49344568 0.43925391 0.66490269
0.35876303 0.29952652 0.54820039
0.47155012 0.42529183 0.91153432
0.27528172 0.69549048 0.94138125
0.64874188 0.69837578 0.00382028
0.38777250 0.79656332 0.10694179
0.30942545 0.82308871 0.47997229
0.33509051 0.62150148 0.50264768
0.32630825 0.57664085 0.74370394
0.41487226 0.78828384 0.82417785
0.68683413 0.93868263 0.04570270
0.85875117 0.21063181 0.11338193
0.69900509 0.05012992 0.22528330
0.90259767 0.13915690 0.29697693
0.75561966 0.98518012 0.45352898
0.79901510 0.17089723 0.53256301
0.52270282 -0.02452061 0.75668177
0.79954132 0.05745099 0.99289622
0.71472074 0.34184673 0.05098871
0.93547560 0.52586863 0.19848985
0.61265921 0.37367836 0.29602650
0.79573816 0.48192036 0.35929147
0.66827408 0.37228083 0.52266937
0.84353394 0.50358905 0.57970476
0.62723233 0.31675033 0.79068500
0.80574292 0.44444514 0.91461000
0.50643563 0.61605396 0.84305279
0.84873211 0.78435183 0.05595582
0.65916620 0.64576979 0.33412210
0.81521483 0.79862878 0.45148452
0.63401317 0.78977842 0.73880144
0.82937174 0.85113413 0.84839753
0.14345771 0.16932239 0.07428611
0.24914096 0.82773757 0.35837623
0.17575974 0.78359572 0.61595852
0.15435950 0.85298675 0.89235654
0.17508153 0.75323570 0.88002919
0.04798562 0.89593429 0.86746301
0.38237643 0.13518558 0.98759863
0.40825110 0.52519604 0.44249003
0.38021825 0.66263720 0.84433995
0.52521122 0.80974000 0.01102427
0.61053012 0.83724967 0.00552573
0.33734733 0.88649504 0.36469341
0.62966270 0.85681857 0.43086847
0.41276857 0.91336162 0.79637285
0.94952535 0.23846364 0.23333464
0.68010719 0.24733087 0.52817486
0.66767760 0.33612612 0.91872990
0.71324772 0.39340624 0.83791286
0.96129772 0.83261539 0.94762678
0.77330523 0.79580743 0.24674038
0.67842017 0.61421251 0.67591200
0.97123706 0.75417638 0.89706270
0.08210200 0.06880930 0.89520176
0.06974979 0.13039228 0.11655006
0.12161443 0.32192685 0.11990747
0.22458930 0.15458341 0.11161953
0.13587676 0.09745512 0.29672072
0.27402512 0.13161357 0.42689087
0.12796655 0.25518236 0.41592215
0.26396652 0.23861030 0.27308865
0.08217105 0.17942551 0.61468656
0.26191177 0.09236430 0.61286695
0.98686206 0.22522807 0.79959180
0.37935529 0.30093156 0.41978663
0.98367476 0.05230704 0.71267602
0.26435286 0.07055398 0.91492360
0.14254064 0.20750480 0.97772470
0.19620877 0.18772191 0.77608987
0.07637874 0.51741282 0.97060911
0.19796942 0.46690249 0.09861875
0.08164141 0.62083195 0.14321966
0.25631380 0.63589736 0.05291657
0.06568560 0.38262359 0.56621008
0.19590241 0.42800053 0.41917965
0.05723332 0.55307797 0.40352943
0.21623569 0.56848816 0.26826904
0.05651065 0.44219674 0.75311191
0.23561265 0.29075611 0.57613081
0.17770047 0.40172478 0.88541390
0.22559141 0.60659033 0.46940799
0.36299083 0.38760100 0.87738965
0.22305758 0.56473215 0.83239644
0.91627977 0.68913006 0.94826402
0.27590569 0.46475956 0.70155770
0.18505233 0.89455347 0.98414526
0.28272233 0.82686455 0.15759141
0.03881844 0.97766142 0.08911320
0.25101982 0.98833806 0.11538099
0.11157745 0.79810236 0.15382267
0.12729384 0.93514333 0.23949891
0.45365788 0.86804078 0.17577182
0.03171466 0.70452975 0.50217849
0.01305252 0.89798878 0.61281501
0.07501824 0.87239063 0.43562296
0.07673961 0.75310078 0.68206720
0.21543324 0.90922252 0.80160886
0.52004961 0.19004237 0.02900984
0.63975557 0.12939534 0.15226493
0.54460106 0.44752877 0.24078651
0.61412053 0.32207717 0.11850980
0.47731477 0.01207843 0.26605734
0.62260825 0.08901273 0.34036523
0.44626711 0.17738623 0.26082317
0.58233902 0.26664447 0.28566414
0.44945294 0.08225576 0.45699049
0.54021801 0.05482429 0.66141878
0.39085192 0.20104409 0.59473105
0.59801506 0.20601324 0.55703606
0.47912112 0.18843294 0.79031144
0.53709805 0.03380225 0.87101383
0.65128055 0.21367477 0.74265216
0.46782085 0.38916235 0.03397223
0.42719567 0.53850641 0.15738168
0.40733119 0.70344333 0.17272242
0.60799664 0.66338371 0.89033918
0.39003507 0.35369743 0.21426181
0.58390720 0.41599557 0.42987514
0.55151553 0.63835848 0.28723364
0.40874562 0.37455605 0.61967539
0.60525726 0.40016218 0.62966878
0.49489237 0.52231883 0.57130953
0.62682170 0.60183348 0.45345368
0.51866816 0.37761819 0.79093138
0.51669693 0.52766877 0.92692281
0.43944409 0.51896468 0.75385883
0.61088969 0.57630172 0.72549464
0.58344960 0.64288827 0.09067105
0.34521083 0.78833409 -0.01924001
0.56074561 0.84061082 0.36636953
0.63421414 0.95738550 0.16717713
0.37223251 0.72736695 0.48737821
0.69029118 0.78838366 0.45235819
0.27287975 0.90743485 0.56881843
0.64349436 0.93514638 0.47647015
0.33331897 0.62365813 0.63261950
0.52624258 0.74545971 0.76932742
0.37484191 0.83942837 0.70306045
0.70682802 0.00679521 0.93685857
0.78440561 0.16292993 0.01367575
0.78992234 0.29771530 0.13518412
0.94798220 0.20763397 0.01836736
0.80547037 0.13079860 0.21882766
0.96622587 0.04359441 0.27651768
0.86684654 0.15616035 0.42204424
0.75651669 0.06533381 0.54538813
0.88477467 0.18904369 0.62045460
0.95034223 0.54800794 0.62365405
0.60786828 0.89573949 0.71257335
0.90561013 0.02338589 0.94473457
0.85848498 0.33449623 0.91479751
0.76257223 0.44144070 0.04460609
0.01386727 0.44128314 0.15861214
0.89766246 0.56182318 0.08770091
0.91613718 0.49453087 0.88390991
0.72011201 0.40633655 0.30406255
0.88068499 0.45107696 0.27452608
0.75010753 0.57818262 0.30720658
0.94609428 0.61505961 0.28259007
0.75752958 0.44217025 0.49264448
0.88363332 0.40369921 0.63165198
0.76135897 0.57425283 0.64630196
0.87498249 0.53366867 0.45252414
0.03236079 0.35113594 0.96444788
0.77035676 0.56878173 0.91915461
0.04666562 0.60990558 0.79943070
0.75797220 0.70641003 0.04354227
0.92663467 0.74674446 0.14229577
0.78189396 -0.00115415 0.10778447
0.70289670 0.74064075 0.25838943
0.03914702 0.74608933 0.31254850
0.76635462 0.99326667 0.32454694
0.78543965 0.84134711 0.16317255
0.83844377 0.81249603 0.31931945
0.86467578 0.70482768 0.46878341
0.67052885 0.70271027 0.64898388
0.82886459 0.90132130 0.49480927
0.73954195 0.79313195 0.79853313
0.79073437 0.86688119 0.97514638
0.87164531 0.91724206 0.75859118
KC2P opt. all (VASP)
1
13.919789 0.078298 0.260199
0.083170 14.648916 -0.154082
0.215711 -0.130362 12.463040
Si C O
67 22 127
Direct configuration= 37
0.02086193 0.99923079 0.96146987
0.06860765 0.03633365 0.20749745
0.19504200 0.17713354 0.34994332
0.97820635 0.16053122 0.68890913
0.19266817 0.17969650 0.64593305
0.98879159 0.94031579 0.73229371
0.17367892 0.13089825 0.88227148
0.11269349 0.41612547 0.02230237
0.19253681 0.57403431 0.13747089
0.01901111 0.32686656 0.18221981
0.17139666 0.53846995 0.38642349
-0.00723763 0.44666395 0.64789711
0.27261341 0.43674250 0.82759798
0.95756877 0.27802284 0.91894276
0.09655977 0.51721181 0.84006593
0.87975386 0.58289207 0.96004212
0.19346381 0.88408041 0.11731088
0.03125108 0.71727553 0.18453116
0.11707434 0.83723435 0.31677046
0.96958786 0.63658395 0.42099309
0.06635528 0.80826971 0.54589818
0.07667736 0.71681909 0.80654564
0.29177497 0.06995848 0.04713830
0.57610013 0.22043913 0.15232683
0.44952147 0.91019053 0.29149781
0.50659035 0.09820416 0.33851824
0.34895877 0.11457241 0.51895779
0.55950713 0.16499673 0.68393171
0.25121285 0.86134907 0.68967389
0.48834861 0.13485982 0.91066100
0.45769953 0.43055576 0.15654542
0.49278900 0.62927399 0.17252422
0.37241535 0.26873225 0.29175332
0.53591293 0.52850767 0.44592582
0.15053429 0.34659791 0.48799130
0.49350781 0.43896814 0.66549512
0.35928323 0.29942050 0.54841969
0.47282483 0.42439568 0.91212359
0.27535387 0.69564565 0.94181675
0.64874118 0.69844184 0.00375845
0.38773665 0.79662019 0.10594344
0.31018837 0.82319019 0.48148361
0.33420424 0.62130216 0.50309033
0.32777719 0.57572973 0.74386383
0.41526802 0.78877283 0.82548076
0.68719884 0.93873880 0.04743138
0.85893111 0.20989633 0.11462084
0.69924620 0.05112694 0.22579357
0.90235711 0.14015539 0.29767786
0.75552290 0.98481555 0.45328950
0.79851843 0.17096337 0.53285024
0.52266505 -0.02526795 0.75681395
0.79998783 0.05714876 0.99344271
0.71485215 0.34177118 0.05027279
0.93601238 0.52625198 0.19784982
0.61368581 0.37451020 0.29592041
0.79668574 0.48238400 0.35889783
0.66802024 0.37069194 0.52224919
0.84226028 0.50581935 0.58107008
0.62738949 0.31690149 0.78987969
0.80622433 0.44409430 0.91436468
0.50638828 0.61600346 0.84502036
0.84977388 0.78336772 0.05543593
0.65890404 0.64456955 0.33311875
0.81408032 0.79835849 0.45055971
0.63468102 0.78957608 0.73927741
0.82901494 0.85212398 0.84917725
0.14349093 0.16982850 0.07392640
0.25273857 0.83195338 0.35754722
0.17410485 0.78373808 0.61779748
0.15378964 0.85311736 0.89247928
0.17565905 0.75365570 0.88014400
0.04491822 0.89417807 0.87016019
0.38262710 0.13534484 0.98882293
0.40715966 0.52424012 0.44398200
0.37974544 0.66297652 0.84556487
0.52752763 0.80952691 0.01034292
0.60946601 0.83569340 0.00766772
0.33141247 0.88457777 0.36170709
0.62873270 0.85695584 0.42951121
0.41289765 0.91361695 0.79565907
0.95017902 0.23839951 0.23340523
0.67887206 0.24688306 0.52677087
0.66730986 0.33670881 0.91856865
0.71269328 0.39259032 0.83765856
0.96397487 0.83484129 0.94495622
0.77240910 0.79491173 0.24722587
0.67811754 0.61403821 0.67553545
0.97424436 0.75025806 0.89776309
0.08247228 0.07076966 0.89536144
0.06924529 0.13039010 0.11622848
0.12203789 0.32230189 0.11882669
0.22405689 0.15485781 0.11220768
0.13632145 0.09719422 0.29556800
0.27360001 0.13113876 0.42675004
0.12792719 0.25535800 0.41619551
0.26386567 0.23891344 0.27345420
0.08169201 0.17941882 0.61535403
0.26182911 0.09222394 0.61269549
0.98659589 0.22400993 0.79963009
0.37933005 0.30084224 0.41992940
0.98353770 0.05170100 0.71293641
0.26533313 0.07052487 0.91507620
0.14248338 0.20805808 0.97706548
0.19739255 0.18719529 0.77602716
0.07655491 0.51778369 0.96992452
0.19821361 0.46733370 0.09724023
0.08125040 0.62057100 0.14380861
0.25694091 0.63629421 0.05340234
0.06677572 0.38373719 0.56614967
0.19620048 0.42869356 0.41839058
0.05638427 0.55294799 0.40378252
0.21646935 0.56775464 0.26829603
0.05539522 0.44294214 0.75250246
0.23583670 0.29075519 0.57585394
0.17713604 0.40084101 0.88558901
0.22476157 0.60751786 0.46873912
0.36281729 0.38929565 0.88010064
0.22368647 0.56324644 0.83310046
0.91445260 0.68994129 0.94913599
0.27690484 0.46398227 0.70295084
0.18368337 0.89531093 0.98460781
0.28262994 0.82679497 0.15699799
0.03817260 0.97881370 0.08880672
0.25141515 0.98826241 0.11556818
0.11249114 0.79805229 0.15289560
0.12700716 0.93515615 0.23865624
0.45315368 0.86897534 0.17490781
0.03086336 0.70481497 0.50179673
0.01218009 0.89663856 0.61328485
0.07538741 0.87295389 0.43551183
0.07934164 0.75218247 0.68133458
0.21453414 0.91017996 0.80198267
0.52079480 0.19001448 0.02937605
0.63969719 0.12923452 0.15252386
0.54541746 0.44849255 0.24111140
0.61398922 0.32230022 0.11778099
0.47631651 0.01205358 0.26558238
0.62189547 0.08938496 0.34017945
0.44600415 0.17807475 0.26205065
0.58227514 0.26768194 0.28484714
0.44927436 0.08111352 0.45653609
0.54026752 0.05477722 0.66198486
0.39163265 0.20076093 0.59402953
0.59931072 0.20342555 0.55711718
0.48021092 0.18832256 0.79083188
0.53627554 0.03363204 0.87090625
0.65201474 0.21318876 0.74234983
0.47052856 0.38870537 0.03426091
0.42677431 0.53788398 0.15673733
0.40752093 0.70362445 0.17128265
0.60692720 0.66382807 0.89064273
0.39091965 0.35353421 0.21438729
0.58392098 0.41615455 0.42973133
0.55077503 0.63745420 0.28673370
0.40977892 0.37432543 0.61933925
0.60593433 0.40040507 0.62904400
0.49519409 0.52253249 0.57227577
0.62642099 0.60142383 0.45209695
0.51877245 0.37690175 0.78954017
0.51805477 0.52762201 0.92611596
0.43879413 0.51863122 0.75385377
0.61103661 0.57599948 0.72570892
0.58334261 0.64245078 0.09019214
0.34539624 0.78920213 -0.02017463
0.55960579 0.84131733 0.36449922
0.63407181 0.95823480 0.16859638
0.37248056 0.72686692 0.48811228
0.68891920 0.78872439 0.45135559
0.27458753 0.90766112 0.56858111
0.64246253 0.93552167 0.47426879
0.33171784 0.62361340 0.63326130
0.52644302 0.74576720 0.76821002
0.37436938 0.83985890 0.70402713
0.70613732 0.00671015 0.93841764
0.78427338 0.16218352 0.01417996
0.78979060 0.29731382 0.13494611
0.94800115 0.20708557 0.01850142
0.80495908 0.13175823 0.22026133
0.96585829 0.04346615 0.27738006
0.86636916 0.15639256 0.42267834
0.75640396 0.06480420 0.54561585
0.88437810 0.18843596 0.62111156
0.94989084 0.54921250 0.62317280
0.60845321 0.89534929 0.71242202
0.90602881 0.02272483 0.94388377
0.85803828 0.33359405 0.91543887
0.76317531 0.44116704 0.04386741
0.01396625 0.44148744 0.15675981
0.89710396 0.56232131 0.08825209
0.91621546 0.49410996 0.88535099
0.72117407 0.40560573 0.30398042
0.88162183 0.45169734 0.27463998
0.75038538 0.57764400 0.30665910
0.94540903 0.61541473 0.28280434
0.75813316 0.44239398 0.49240900
0.88353326 0.40569452 0.63229571
0.76120201 0.57253161 0.64633918
0.87411064 0.53432417 0.45243553
0.03109117 0.35109254 0.96453480
0.76997197 0.56829771 0.91871236
0.04631773 0.61045563 0.79960801
0.75784814 0.70637134 0.04316932
0.92666615 0.74742122 0.14257524
0.78250462 -0.00085324 0.10878440
0.70277138 0.73945699 0.25800646
0.03974299 0.74628780 0.31241822
0.76725521 0.99362643 0.32534587
0.78517373 0.84096608 0.16274043
0.83798162 0.81216960 0.31834285
0.86400693 0.70424292 0.46843125
0.67217309 0.70135826 0.64893624
0.82805863 0.90122029 0.49491863
0.73985342 0.79272721 0.79970205
0.79145710 0.86685839 0.97610194
0.87082047 0.91662364 0.75894694
KC2P opt. all (VASP)
1
13.921185 0.078402 0.261579
0.083244 14.651474 -0.153345
0.216826 -0.129685 12.470398
Si C O
67 22 127
Direct configuration= 38
0.02086118 0.99902200 0.96144458
0.06824052 0.03649754 0.20746127
0.19458561 0.17715384 0.34960436
0.97814428 0.16072583 0.68932302
0.19247294 0.17974699 0.64620955
0.98818930 0.94005300 0.73274535
0.17477232 0.13182662 0.88251735
0.11298361 0.41580537 0.02153295
0.19232705 0.57389552 0.13733757
0.01900479 0.32699476 0.18159638
0.17110315 0.53838098 0.38643187
-0.00734529 0.44689173 0.64737834
0.27165932 0.43709864 0.82875799
0.95731479 0.27760424 0.91885937
0.09571528 0.51720697 0.84022799
0.87892564 0.58226811 0.96047018
0.19270795 0.88447205 0.11693513
0.03164643 0.71768753 0.18437492
0.11802859 0.83748731 0.31746597
0.96947434 0.63626754 0.42071626
0.06655040 0.80864750 0.54478601
0.07755988 0.71603210 0.80640538
0.29222744 0.07029709 0.04721826
0.57651235 0.22031834 0.15169003
0.44771793 0.91026068 0.29161606
0.50611070 0.09826194 0.33808497
0.34883118 0.11461142 0.51886709
0.55977763 0.16420496 0.68410266
0.25100210 0.86177965 0.68967259
0.48876902 0.13475749 0.91118178
0.45805001 0.43028460 0.15684636
0.49270718 0.62896251 0.17209419
0.37232982 0.26882277 0.29205917
0.53545890 0.52830367 0.44635387
0.15054888 0.34680374 0.48762278
0.49353331 0.43925439 0.66600946
0.35975124 0.29953687 0.54850802
0.47316492 0.42412475 0.91215321
0.27556453 0.69562995 0.94224414
0.64839461 0.69814610 0.00371921
0.38794889 0.79681757 0.10518083
0.31022771 0.82292473 0.48306268
0.33409456 0.62135375 0.50353224
0.32839143 0.57531190 0.74427341
0.41578115 0.78916018 0.82586516
0.68740436 0.93827372 0.04856445
0.85900183 0.20955762 0.11521031
0.69953952 0.05151243 0.22619152
0.90233798 0.14073546 0.29829773
0.75546315 0.98487309 0.45362152
0.79834909 0.17104476 0.53262675
0.52286715 -0.02560274 0.75693567
0.80053319 0.05644695 0.99358638
0.71558649 0.34169718 0.05049532
0.93644973 0.52605188 0.19815192
0.61416037 0.37441721 0.29590566
0.79678380 0.48261761 0.35877275
0.66786072 0.36966966 0.52140883
0.84265263 0.50656231 0.58123069
0.62767312 0.31716224 0.78985225
0.80682051 0.44414797 0.91392746
0.50688302 0.61579164 0.84565245
0.85047156 0.78317364 0.05503879
0.65912880 0.64376028 0.33230615
0.81370854 0.79833577 0.44960084
0.63490398 0.78912359 0.73963994
0.82868002 0.85240572 0.84982833
0.14245223 0.17009454 0.07351811
0.25299251 0.83393983 0.35666531
0.17290069 0.78379376 0.61942147
0.15351321 0.85356661 0.89247652
0.17573774 0.75422067 0.88012930
0.04287643 0.89353756 0.87239736
0.38278475 0.13559830 0.98941896
0.40695071 0.52408439 0.44492382
0.37923258 0.66341759 0.84600268
0.52606418 0.80862672 0.01040543
0.61152464 0.83612296 0.00872503
0.33045150 0.88372027 0.35955154
0.62739952 0.85726720 0.42834623
0.41295728 0.91329760 0.79541999
0.95028801 0.23857886 0.23297301
0.68047741 0.24694933 0.52595432
0.66736072 0.33702944 0.91748810
0.71204779 0.39196485 0.83799540
0.96532836 0.83591804 0.94211736
0.77306357 0.79486290 0.24794717
0.67829103 0.61405733 0.67528731
0.97529806 0.74853133 0.89768896
0.08238478 0.07162677 0.89492815
0.06958752 0.13091422 0.11573770
0.12236154 0.32210115 0.11870453
0.22484999 0.15487239 0.11278050
0.13662622 0.09729172 0.29514322
0.27350837 0.13094650 0.42650066
0.12789386 0.25554879 0.41637890
0.26383745 0.23918139 0.27352009
0.08120569 0.17938884 0.61575306
0.26202004 0.09206072 0.61251925
0.98626891 0.22350432 0.79978477
0.37941180 0.30082189 0.41998761
0.98355277 0.05122366 0.71316010
0.26580266 0.07030766 0.91553436
0.14266540 0.20819540 0.97704529
0.19802413 0.18728713 0.77541946
0.07670772 0.51799022 0.96945439
0.19845146 0.46780130 0.09632913
0.08132773 0.62045847 0.14395355
0.25715706 0.63647585 0.05368181
0.06673202 0.38441079 0.56617663
0.19636175 0.42911017 0.41792354
0.05631690 0.55282147 0.40415132
0.21660011 0.56737315 0.26791983
0.05528299 0.44328835 0.75246505
0.23583614 0.29056556 0.57586714
0.17709608 0.40041911 0.88601162
0.22423860 0.60783175 0.46824047
0.36293789 0.39063324 0.88171571
0.22406516 0.56236796 0.83414442
0.91375637 0.69038908 0.94936394
0.27766650 0.46354215 0.70361466
0.18294402 0.89542539 0.98456522
0.28278828 0.82643434 0.15685673
0.03788900 0.97944970 0.08852432
0.25171945 0.98816352 0.11587300
0.11284097 0.79778222 0.15220138
0.12693678 0.93496587 0.23863322
0.45316342 0.86896201 0.17377252
0.03045495 0.70527811 0.50191192
0.01152372 0.89592656 0.61400838
0.07572595 0.87310407 0.43532642
0.08107748 0.75146036 0.68118349
0.21368318 0.91061254 0.80210697
0.52122570 0.18999120 0.02955834
0.63963530 0.12926646 0.15261541
0.54571425 0.44892827 0.24094985
0.61393530 0.32250258 0.11758645
0.47556685 0.01207814 0.26579880
0.62156382 0.08958937 0.34021860
0.44590149 0.17837554 0.26292422
0.58221174 0.26835050 0.28490702
0.44901880 0.08056771 0.45643272
0.54033092 0.05483482 0.66243189
0.39217623 0.20059969 0.59337344
0.59808879 0.20156880 0.55771493
0.48101607 0.18825114 0.79113915
0.53606369 0.03373062 0.87078285
0.65229688 0.21308713 0.74208911
0.47176120 0.38871205 0.03446448
0.42654800 0.53758576 0.15629946
0.40792832 0.70359497 0.17044044
0.60690290 0.66430309 0.89131799
0.39150472 0.35361931 0.21436272
0.58387868 0.41606437 0.42972548
0.55038931 0.63702783 0.28642000
0.41047145 0.37379615 0.61888611
0.60583344 0.40051061 0.62946949
0.49535717 0.52261879 0.57230037
0.62602267 0.60135745 0.45152684
0.51903947 0.37640778 0.78895663
0.51815419 0.52685108 0.92564408
0.43886504 0.51857239 0.75367750
0.61118354 0.57551937 0.72574718
0.58335329 0.64219778 0.09004268
0.34564936 0.78948614 -0.02065029
0.55910373 0.84188795 0.36427972
0.63399214 0.95879318 0.16918904
0.37263561 0.72708311 0.48826202
0.68806989 0.78856245 0.45087480
0.27590211 0.90781346 0.56864439
0.64198144 0.93567743 0.47316487
0.33075341 0.62385533 0.63290754
0.52631665 0.74620752 0.76754669
0.37387250 0.83956638 0.70470117
0.70582867 0.00663027 0.93929845
0.78434260 0.16216804 0.01462072
0.78945119 0.29726263 0.13445877
0.94779335 0.20694288 0.01844418
0.80504969 0.13242809 0.22098880
0.96553075 0.04378552 0.27771512
0.86613461 0.15658595 0.42282160
0.75627588 0.06452850 0.54553546
0.88404688 0.18808805 0.62161836
0.94976160 0.55000116 0.62283380
0.60891680 0.89522306 0.71239425
0.90600729 0.02268195 0.94355053
0.85762958 0.33329740 0.91538769
0.76331070 0.44133712 0.04340220
0.01405542 0.44143101 0.15599558
0.89661086 0.56305400 0.08793652
0.91604584 0.49389797 0.88627848
0.72194364 0.40513032 0.30398392
0.88226126 0.45204424 0.27445506
0.75013078 0.57768474 0.30638691
0.94487053 0.61589124 0.28278625
0.75791515 0.44210123 0.49275798
0.88297675 0.40633756 0.63255083
0.76029380 0.57207063 0.64663585
0.87396646 0.53533804 0.45235398
0.03043763 0.35125303 0.96431538
0.77001333 0.56806509 0.91870339
0.04655623 0.61058847 0.79948460
0.75785322 0.70669428 0.04300807
0.92695625 0.74753068 0.14239189
0.78287197 -0.00030170 0.10880519
0.70222290 0.73851614 0.25803430
0.04048839 0.74672769 0.31208757
0.76739685 0.99380810 0.32569708
0.78482432 0.84056624 0.16214287
0.83680469 0.81180318 0.31769711
0.86357527 0.70374805 0.46845570
0.67310522 0.70114458 0.64909024
0.82755940 0.90117668 0.49515005
0.73999329 0.79271637 0.80030508
0.79166696 0.86655642 0.97677522
0.87063215 0.91643397 0.75887885
KC2P opt. all (VASP)
1
13.922428 0.078494 0.262807
0.083309 14.653753 -0.152688
0.217818 -0.129083 12.476953
Si C O
67 22 127
Direct configuration= 39
0.02086052 0.99883604 0.96142206
0.06791349 0.03664352 0.20742909
0.19417908 0.17717195 0.34930262
0.97808897 0.16089916 0.68969152
0.19229901 0.17979196 0.64645575
0.98765277 0.93981891 0.73314754
0.17574629 0.13265351 0.88273611
0.11324209 0.41552028 0.02084790
0.19214020 0.57377189 0.13721890
0.01899920 0.32710897 0.18104130
0.17084169 0.53830174 0.38643937
-0.00744116 0.44709464 0.64691645
0.27080935 0.43741581 0.82979087
0.95708856 0.27723140 0.91878517
0.09496301 0.51720266 0.84037235
0.87818785 0.58171234 0.96085142
0.19203466 0.88482091 0.11660062
0.03199861 0.71805452 0.18423576
0.11887858 0.83771258 0.31808511
0.96937324 0.63598573 0.42046982
0.06672427 0.80898404 0.54379575
0.07834603 0.71533112 0.80628046
0.29263049 0.07059869 0.04728939
0.57687958 0.22021078 0.15112303
0.44611135 0.91032316 0.29172151
0.50568346 0.09831342 0.33769925
0.34871754 0.11464617 0.51878635
0.56001858 0.16349970 0.68425488
0.25081436 0.86216318 0.68967142
0.48914349 0.13466631 0.91164543
0.45836219 0.43004305 0.15711428
0.49263432 0.62868508 0.17171134
0.37225361 0.26890339 0.29233148
0.53505443 0.52812195 0.44673504
0.15056189 0.34698710 0.48729465
0.49355599 0.43950935 0.66646738
0.36016813 0.29964052 0.54858662
0.47346787 0.42388343 0.91217956
0.27575215 0.69561594 0.94262465
0.64808590 0.69788269 0.00368433
0.38813798 0.79699341 0.10450181
0.31026266 0.82268821 0.48446862
0.33399683 0.62139968 0.50392571
0.32893856 0.57493970 0.74463804
0.41623821 0.78950518 0.82620733
0.68758737 0.93785941 0.04957328
0.85906479 0.20925591 0.11573516
0.69980079 0.05185577 0.22654578
0.90232089 0.14125211 0.29884959
0.75540990 0.98492434 0.45391714
0.79819826 0.17111728 0.53242778
0.52304718 -0.02590095 0.75704403
0.80101899 0.05582182 0.99371429
0.71624061 0.34163125 0.05069338
0.93683930 0.52587364 0.19842087
0.61458310 0.37433438 0.29589248
0.79687116 0.48282569 0.35866135
0.66771867 0.36875913 0.52066069
0.84300212 0.50722406 0.58137361
0.62792578 0.31739449 0.78982779
0.80735160 0.44419578 0.91353812
0.50732368 0.61560294 0.84621519
0.85109306 0.78300079 0.05468515
0.65932907 0.64303948 0.33158267
0.81337743 0.79831558 0.44874716
0.63510256 0.78872053 0.73996271
0.82838163 0.85265664 0.85040803
0.14152699 0.17033153 0.07315467
0.25321877 0.83570923 0.35587996
0.17182794 0.78384329 0.62086750
0.15326696 0.85396676 0.89247407
0.17580784 0.75472389 0.88011618
0.04105750 0.89296696 0.87438946
0.38292514 0.13582404 0.98994961
0.40676453 0.52394564 0.44576240
0.37877570 0.66381044 0.84639251
0.52476056 0.80782491 0.01046128
0.61335838 0.83650550 0.00966619
0.32959562 0.88295660 0.35763250
0.62621201 0.85754459 0.42730911
0.41301040 0.91301316 0.79520714
0.95038513 0.23873862 0.23258816
0.68190748 0.24700838 0.52522715
0.66740609 0.33731509 0.91652602
0.71147277 0.39140773 0.83829540
0.96653420 0.83687723 0.93958961
0.77364652 0.79481936 0.24858932
0.67844558 0.61407437 0.67506636
0.97623668 0.74699330 0.89762295
0.08230686 0.07239023 0.89454234
0.06989241 0.13138107 0.11530068
0.12264986 0.32192234 0.11859575
0.22555643 0.15488535 0.11329044
0.13689773 0.09737858 0.29476499
0.27342675 0.13077526 0.42627864
0.12786417 0.25571873 0.41654218
0.26381231 0.23942006 0.27357875
0.08077246 0.17936213 0.61610839
0.26219013 0.09191534 0.61236233
0.98597764 0.22305396 0.79992254
0.37948462 0.30080377 0.42003942
0.98356618 0.05079847 0.71335928
0.26622088 0.07011416 0.91594224
0.14282755 0.20831772 0.97702729
0.19858676 0.18736896 0.77487833
0.07684388 0.51817421 0.96903579
0.19866338 0.46821783 0.09551788
0.08139661 0.62035823 0.14408259
0.25734959 0.63663762 0.05393061
0.06669310 0.38501078 0.56620060
0.19650544 0.42948127 0.41750767
0.05625686 0.55270875 0.40447970
0.21671662 0.56703337 0.26758489
0.05518302 0.44359672 0.75243174
0.23583564 0.29039665 0.57587891
0.17706045 0.40004329 0.88638792
0.22377277 0.60811137 0.46779653
0.36304522 0.39182457 0.88315359
0.22440243 0.56158543 0.83507392
0.91313616 0.69078793 0.94956693
0.27834494 0.46315008 0.70420564
0.18228541 0.89552735 0.98452736
0.28292933 0.82611313 0.15673096
0.03763639 0.98001620 0.08827288
0.25199049 0.98807542 0.11614437
0.11315265 0.79754170 0.15158327
0.12687410 0.93479638 0.23861275
0.45317217 0.86895020 0.17276171
0.03009113 0.70569064 0.50201450
0.01093900 0.89529233 0.61465268
0.07602753 0.87323784 0.43516130
0.08262374 0.75081717 0.68104884
0.21292515 0.91099785 0.80221769
0.52160952 0.18997046 0.02972061
0.63958017 0.12929491 0.15269693
0.54597863 0.44931638 0.24080597
0.61388729 0.32268283 0.11741323
0.47489905 0.01210002 0.26599157
0.62126838 0.08977143 0.34025348
0.44580999 0.17864342 0.26370200
0.58215526 0.26894600 0.28496029
0.44879117 0.08008155 0.45634073
0.54038737 0.05488610 0.66282989
0.39266048 0.20045609 0.59278925
0.59700028 0.19991493 0.55824736
0.48173326 0.18818751 0.79141264
0.53587498 0.03381843 0.87067301
0.65254823 0.21299661 0.74185695
0.47285921 0.38871798 0.03464561
0.42634643 0.53732016 0.15590964
0.40829126 0.70356876 0.16969054
0.60688120 0.66472617 0.89191918
0.39202589 0.35369510 0.21434079
0.58384100 0.41598404 0.42972028
0.55004574 0.63664807 0.28614077
0.41108836 0.37332473 0.61848262
0.60574353 0.40060460 0.62984833
0.49550244 0.52269565 0.57232225
0.62566789 0.60129835 0.45101930
0.51927737 0.37596781 0.78843708
0.51824278 0.52616442 0.92522398
0.43892822 0.51852000 0.75352056
0.61131442 0.57509172 0.72578126
0.58336281 0.64197243 0.08990962
0.34587487 0.78973913 -0.02107384
0.55865651 0.84239622 0.36408432
0.63392113 0.95929052 0.16971669
0.37277372 0.72727567 0.48839531
0.68731336 0.78841824 0.45044683
0.27707312 0.90794913 0.56870059
0.64155296 0.93581623 0.47218203
0.32989432 0.62407085 0.63259265
0.52620413 0.74659974 0.76695609
0.37342985 0.83930579 0.70530137
0.70555368 0.00655909 0.94008271
0.78440422 0.16215422 0.01501314
0.78914888 0.29721706 0.13402490
0.94760825 0.20681578 0.01839325
0.80513036 0.13302471 0.22163645
0.96523896 0.04406997 0.27801345
0.86592566 0.15675820 0.42294917
0.75616180 0.06428292 0.54546391
0.88375181 0.18777815 0.62206964
0.94964650 0.55070366 0.62253194
0.60932975 0.89511062 0.71236949
0.90598814 0.02264377 0.94325383
0.85726552 0.33303318 0.91534218
0.76343134 0.44148863 0.04298798
0.01413491 0.44138078 0.15531515
0.89617164 0.56370664 0.08765556
0.91589468 0.49370911 0.88710429
0.72262917 0.40470686 0.30398699
0.88283087 0.45235323 0.27429032
0.74990401 0.57772104 0.30614458
0.94439084 0.61631569 0.28277018
0.75772093 0.44184047 0.49306872
0.88248101 0.40691032 0.63277800
0.75948477 0.57166003 0.64690011
0.87383803 0.53624112 0.45228133
0.02985547 0.35139600 0.96412007
0.77005017 0.56785790 0.91869541
0.04676868 0.61070679 0.79937469
0.75785776 0.70698193 0.04286447
0.92721468 0.74762819 0.14222861
0.78319920 0.00018956 0.10882364
0.70173431 0.73767811 0.25805918
0.04115241 0.74711952 0.31179308
0.76752300 0.99396990 0.32600976
0.78451311 0.84021013 0.16161090
0.83575635 0.81147684 0.31712231
0.86319076 0.70330726 0.46847753
0.67393554 0.70095424 0.64922728
0.82711468 0.90113783 0.49535614
0.74011785 0.79270668 0.80084197
0.79185385 0.86628742 0.97737467
0.87046440 0.91626504 0.75881825
KC2P opt. all (VASP)
1
13.929558 0.079059 0.263135
0.083836 14.650899 -0.146209
0.218130 -0.123504 12.479942
Si C O
67 22 127
Direct configuration= 40
0.02038690 0.99819542 0.96120866
0.06752847 0.03690924 0.20786869
0.19401593 0.17724140 0.34892187
0.97791774 0.16081473 0.69021073
0.19208594 0.17976649 0.64655819
0.98693542 0.93977921 0.73358554
0.17650920 0.13326270 0.88272162
0.11345583 0.41520680 0.02058139
0.19195319 0.57365859 0.13713000
0.01901227 0.32724364 0.18066214
0.17082059 0.53853419 0.38623704
-0.00734610 0.44732315 0.64657864
0.27013740 0.43743360 0.83038106
0.95672426 0.27710439 0.91851579
0.09443634 0.51711557 0.84071740
0.87727603 0.58122691 0.96152514
0.19143424 0.88522830 0.11621763
0.03237846 0.71829872 0.18402131
0.11963098 0.83795904 0.31839317
0.96915354 0.63542501 0.42013592
0.06665819 0.80934773 0.54272866
0.07907358 0.71434196 0.80640075
0.29287748 0.07096563 0.04760052
0.57724453 0.21994323 0.15037341
0.44469930 0.91020095 0.29124091
0.50542025 0.09855041 0.33779712
0.34864869 0.11471367 0.51884052
0.56044220 0.16303917 0.68423528
0.25087412 0.86229075 0.68972940
0.48942911 0.13457588 0.91193087
0.45883371 0.42993760 0.15712988
0.49256121 0.62832460 0.17164528
0.37225195 0.26907021 0.29267689
0.53467800 0.52789826 0.44705633
0.15047332 0.34703654 0.48709210
0.49374199 0.43981909 0.66677713
0.36059207 0.29957269 0.54845779
0.47349430 0.42358756 0.91203896
0.27592991 0.69566404 0.94310869
0.64807736 0.69773323 0.00425782
0.38831953 0.79707799 0.10385045
0.30971400 0.82238294 0.48529928
0.33401353 0.62142443 0.50402350
0.32917856 0.57493606 0.74472599
0.41682510 0.78974115 0.82631152
0.68795711 0.93736315 0.05067029
0.85893327 0.20920454 0.11595853
0.70004195 0.05200779 0.22703773
0.90247330 0.14181885 0.29941211
0.75511916 0.98510395 0.45443274
0.79802358 0.17115556 0.53217409
0.52347751 -0.02601069 0.75709988
0.80132927 0.05543268 0.99367183
0.71682385 0.34167666 0.05067608
0.93721236 0.52583502 0.19844028
0.61474844 0.37411996 0.29582538
0.79651717 0.48284383 0.35872951
0.66733274 0.36817294 0.52014901
0.84383501 0.50732651 0.58082408
0.62796101 0.31710911 0.78927114
0.80746238 0.44397390 0.91282679
0.50802328 0.61526734 0.84617979
0.85148554 0.78312963 0.05419056
0.65918324 0.64262599 0.33082809
0.81305575 0.79819959 0.44828085
0.63522828 0.78830852 0.74025821
0.82826510 0.85271009 0.85104283
0.14196837 0.17046874 0.07320758
0.25028576 0.83561230 0.35539522
0.17065926 0.78407559 0.62252569
0.15293684 0.85457567 0.89233438
0.17581094 0.75529166 0.88010138
0.03985583 0.89311939 0.87605744
0.38339933 0.13627201 0.99011570
0.40683120 0.52420546 0.44664672
0.37853019 0.66417131 0.84631604
0.52616827 0.80810172 0.01074914
0.61215287 0.83609176 0.01041359
0.33257801 0.88345381 0.35614630
0.62534323 0.85799297 0.42666572
0.41306250 0.91247532 0.79519515
0.95024707 0.23904454 0.23187822
0.68382503 0.24643961 0.52510896
0.66764650 0.33719565 0.91637840
0.71157336 0.39163940 0.83869906
0.96692224 0.83590372 0.93609908
0.77335626 0.79453220 0.24761506
0.67849960 0.61396160 0.67520914
0.97634111 0.74726638 0.89756528
0.08220190 0.07276491 0.89393229
0.07004763 0.13196109 0.11499731
0.12294079 0.32148208 0.11883820
0.22575706 0.15502353 0.11320794
0.13692536 0.09745412 0.29443328
0.27331253 0.13075337 0.42579442
0.12777145 0.25590073 0.41663284
0.26369238 0.23972274 0.27361242
0.08042360 0.17935101 0.61645242
0.26234462 0.09184837 0.61226575
0.98557473 0.22295289 0.80035941
0.37959169 0.30086612 0.42007706
0.98365835 0.05057959 0.71353688
0.26640586 0.06989139 0.91644489
0.14314390 0.20852908 0.97726484
0.19909543 0.18781745 0.77438433
0.07695829 0.51822510 0.96885513
0.19883776 0.46855562 0.09451167
0.08155099 0.62039478 0.14409363
0.25733041 0.63674068 0.05420337
0.06627959 0.38549679 0.56600990
0.19654436 0.42958738 0.41725314
0.05639308 0.55260142 0.40494558
0.21669703 0.56670950 0.26710122
0.05539693 0.44374512 0.75244713
0.23569540 0.29012927 0.57599478
0.17689100 0.39946167 0.88730331
0.22360087 0.60829683 0.46738858
0.36290066 0.39335176 0.88435161
0.22470638 0.56078826 0.83648287
0.91295596 0.69098070 0.94946824
0.27910805 0.46277944 0.70480575
0.18181302 0.89547005 0.98429263
0.28273808 0.82580487 0.15655510
0.03755216 0.98054811 0.08833955
0.25233364 0.98799575 0.11639282
0.11332121 0.79717600 0.15073346
0.12676109 0.93456546 0.23894035
0.45351418 0.86890141 0.17209006
0.02978318 0.70627795 0.50222755
0.01038965 0.89452346 0.61542760
0.07640185 0.87339671 0.43500616
0.08430008 0.74994535 0.68119721
0.21188440 0.91121620 0.80213988
0.52195091 0.18993232 0.02982400
0.63964845 0.12932570 0.15278010
0.54632275 0.44943359 0.24056134
0.61407527 0.32286636 0.11737825
0.47393666 0.01182034 0.26654317
0.62099239 0.08991218 0.34029963
0.44574439 0.17877360 0.26451763
0.58202202 0.26924471 0.28529328
0.44838303 0.07968073 0.45632129
0.54036903 0.05449432 0.66337653
0.39306148 0.20035918 0.59203113
0.59568668 0.19888009 0.55861297
0.48246696 0.18806885 0.79184855
0.53594856 0.03392421 0.87055953
0.65263561 0.21322606 0.74170741
0.47358043 0.38897864 0.03479142
0.42619742 0.53711925 0.15547947
0.40882571 0.70352776 0.16889454
0.60712104 0.66512120 0.89231062
0.39239950 0.35364761 0.21446495
0.58378319 0.41571850 0.42968108
0.54984530 0.63634717 0.28584377
0.41193389 0.37288526 0.61813628
0.60554296 0.40050430 0.63028704
0.49550854 0.52274145 0.57211374
0.62516410 0.60132351 0.45070195
0.51932765 0.37567033 0.78845932
0.51790108 0.52520654 0.92480558
0.43939432 0.51870185 0.75327986
0.61149686 0.57471590 0.72574011
0.58342323 0.64166137 0.08988401
0.34612198 0.78985745 -0.02144124
0.55762654 0.84286275 0.36406655
0.63397994 0.95984278 0.17006473
0.37294841 0.72784379 0.48823928
0.68656714 0.78819565 0.45002016
0.27841208 0.90819236 0.56896778
0.64124424 0.93593278 0.47139391
0.32899665 0.62426546 0.63265263
0.52595992 0.74702707 0.76645565
0.37277998 0.83859814 0.70590150
0.70545944 0.00635909 0.94088569
0.78469906 0.16202515 0.01548847
0.78906037 0.29705824 0.13363455
0.94730392 0.20684074 0.01827431
0.80544270 0.13363128 0.22212668
0.96502756 0.04467896 0.27807183
0.86586654 0.15699245 0.42290449
0.75608472 0.06431539 0.54531680
0.88336849 0.18748049 0.62253655
0.94982179 0.55131335 0.62228646
0.60983214 0.89500921 0.71247750
0.90591090 0.02284652 0.94307980
0.85695516 0.33292240 0.91489903
0.76341652 0.44189815 0.04254671
0.01422951 0.44126074 0.15493058
0.89590419 0.56443885 0.08775985
0.91591040 0.49353274 0.88775505
0.72338774 0.40430657 0.30405211
0.88319949 0.45253930 0.27428573
0.74980408 0.57758215 0.30586646
0.94394113 0.61691231 0.28263831
0.75728038 0.44140547 0.49353993
0.88182183 0.40709344 0.63293162
0.75856230 0.57147654 0.64712522
0.87393614 0.53745660 0.45220413
0.02946617 0.35170636 0.96375576
0.77006966 0.56772758 0.91873630
0.04732274 0.61022428 0.79891908
0.75779468 0.70736815 0.04267744
0.92783551 0.74749750 0.14186394
0.78350153 0.00077619 0.10871766
0.70163693 0.73732854 0.25818427
0.04219574 0.74779812 0.31139690
0.76734108 0.99413069 0.32617177
0.78405025 0.83947641 0.16150840
0.83513561 0.81132578 0.31752239
0.86264355 0.70320191 0.46848677
0.67456874 0.70146860 0.64959109
0.82674234 0.90082047 0.49549684
0.74005531 0.79282264 0.80124767
0.79193489 0.86589695 0.97800023
0.87032131 0.91620164 0.75861112
KC2P opt. all (VASP)
1
13.935775 0.079551 0.263420
0.084296 14.648411 -0.140561
0.218402 -0.118640 12.482549
Si C O
67 22 127
Direct configuration= 41
0.01997422 0.99763689 0.96102294
0.06719295 0.03714080 0.20825173
0.19387377 0.17730210 0.34858996
0.97776853 0.16074094 0.69066332
0.19190027 0.17974425 0.64664750
0.98631033 0.93974446 0.73396735
0.17717398 0.13379388 0.88270871
0.11364210 0.41493352 0.02034923
0.19179023 0.57355982 0.13705258
0.01902366 0.32736121 0.18033160
0.17080220 0.53873696 0.38606058
-0.00726327 0.44752253 0.64628409
0.26955185 0.43744893 0.83089549
0.95640682 0.27699374 0.91828106
0.09397741 0.51703954 0.84101819
0.87648148 0.58080343 0.96211260
0.19091103 0.88558369 0.11588362
0.03270945 0.71851172 0.18383428
0.12028661 0.83817384 0.31866157
0.96896212 0.63493619 0.41984514
0.06660062 0.80966522 0.54179839
0.07970760 0.71347935 0.80650604
0.29309268 0.07128548 0.04787153
0.57756255 0.21971016 0.14972013
0.44346886 0.91009459 0.29082209
0.50519089 0.09875704 0.33788233
0.34858869 0.11477252 0.51888770
0.56081135 0.16263758 0.68421840
0.25092618 0.86240198 0.68977988
0.48967800 0.13449693 0.91217972
0.45924459 0.42984563 0.15714351
0.49249752 0.62801027 0.17158787
0.37225048 0.26921557 0.29297788
0.53434998 0.52770311 0.44733649
0.15039613 0.34707973 0.48691554
0.49390405 0.44008907 0.66704698
0.36096149 0.29951357 0.54834552
0.47351735 0.42332959 0.91191655
0.27608479 0.69570582 0.94353056
0.64806992 0.69760270 0.00475776
0.38847774 0.79715196 0.10328266
0.30923589 0.82211648 0.48602345
0.33402808 0.62144598 0.50410873
0.32938770 0.57493284 0.74480264
0.41733650 0.78994687 0.82640223
0.68827930 0.93693003 0.05162670
0.85881867 0.20915968 0.11615325
0.70025209 0.05214018 0.22746646
0.90260609 0.14231286 0.29990216
0.75486580 0.98526041 0.45488207
0.79787137 0.17118904 0.53195295
0.52385250 -0.02610643 0.75714860
0.80159966 0.05509334 0.99363500
0.71733208 0.34171625 0.05066098
0.93753744 0.52580133 0.19845721
0.61489253 0.37393301 0.29576699
0.79620870 0.48285964 0.35878892
0.66699647 0.36766197 0.51970328
0.84456080 0.50741600 0.58034504
0.62799172 0.31686045 0.78878607
0.80755892 0.44378065 0.91220687
0.50863291 0.61497468 0.84614909
0.85182755 0.78324212 0.05375940
0.65905619 0.64226567 0.33017057
0.81277545 0.79809860 0.44787446
0.63533784 0.78794914 0.74051595
0.82816354 0.85275650 0.85159612
0.14235298 0.17058836 0.07325362
0.24772997 0.83552804 0.35497280
0.16964085 0.78427765 0.62397092
0.15264916 0.85510669 0.89221236
0.17581362 0.75578675 0.88008822
0.03880868 0.89325179 0.87751124
0.38381253 0.13666257 0.99026025
0.40688928 0.52443172 0.44741740
0.37831624 0.66448603 0.84624922
0.52739492 0.80834295 0.01099991
0.61110240 0.83573076 0.01106524
0.33517685 0.88388778 0.35485064
0.62458617 0.85838421 0.42610475
0.41310791 0.91200633 0.79518493
0.95012677 0.23931154 0.23125929
0.68549598 0.24594362 0.52500617
0.66785600 0.33709154 0.91624979
0.71166101 0.39184128 0.83905080
0.96726045 0.83505597 0.93305709
0.77310335 0.79428213 0.24676600
0.67854668 0.61386322 0.67533363
0.97643211 0.74750452 0.89751489
0.08211044 0.07309184 0.89340040
0.07018288 0.13246697 0.11473263
0.12319432 0.32109808 0.11904972
0.22593188 0.15514405 0.11313597
0.13694945 0.09752009 0.29414413
0.27321301 0.13073445 0.42537238
0.12769065 0.25605942 0.41671179
0.26358787 0.23998666 0.27364162
0.08011960 0.17934122 0.61675229
0.26247924 0.09179000 0.61218159
0.98522364 0.22286462 0.80074025
0.37968500 0.30092046 0.42010984
0.98373867 0.05038867 0.71369179
0.26656705 0.06969696 0.91688311
0.14341955 0.20871330 0.97747180
0.19953868 0.18820867 0.77395354
0.07705800 0.51826955 0.96869764
0.19898972 0.46885049 0.09363448
0.08168551 0.62042663 0.14410323
0.25731370 0.63683045 0.05444107
0.06591925 0.38592066 0.56584347
0.19657827 0.42968000 0.41703123
0.05651178 0.55250767 0.40535169
0.21667999 0.56642724 0.26667979
0.05558332 0.44387452 0.75246047
0.23557321 0.28989608 0.57609590
0.17674334 0.39895419 0.88810144
0.22345108 0.60845870 0.46703291
0.36277464 0.39468308 0.88539514
0.22497123 0.56009265 0.83771131
0.91279894 0.69114883 0.94938213
0.27977301 0.46245600 0.70532898
0.18140140 0.89542017 0.98408808
0.28257144 0.82553612 0.15640196
0.03747874 0.98101192 0.08839742
0.25263265 0.98792618 0.11660941
0.11346813 0.79685739 0.14999291
0.12666262 0.93436398 0.23922600
0.45381222 0.86885909 0.17150465
0.02951481 0.70679003 0.50241299
0.00991095 0.89385276 0.61610340
0.07672803 0.87353528 0.43487086
0.08576085 0.74918502 0.68132690
0.21097749 0.91140666 0.80207197
0.52224839 0.18989903 0.02991412
0.63970795 0.12935251 0.15285258
0.54662261 0.44953587 0.24034806
0.61423907 0.32302640 0.11734767
0.47309805 0.01157630 0.26702409
0.62075188 0.09003490 0.34033980
0.44568721 0.17888685 0.26522850
0.58190591 0.26950507 0.28558339
0.44802740 0.07933123 0.45630453
0.54035305 0.05415250 0.66385317
0.39341092 0.20027491 0.59137036
0.59454205 0.19797763 0.55893212
0.48310629 0.18796521 0.79222854
0.53601267 0.03401648 0.87046057
0.65271175 0.21342618 0.74157695
0.47420889 0.38920585 0.03491838
0.42606758 0.53694421 0.15510462
0.40929144 0.70349227 0.16820074
0.60733002 0.66546552 0.89265164
0.39272505 0.35360615 0.21457319
0.58373283 0.41548696 0.42964703
0.54967064 0.63608490 0.28558505
0.41267069 0.37250213 0.61783459
0.60536818 0.40041670 0.63066948
0.49551386 0.52278146 0.57193198
0.62472511 0.60134556 0.45042533
0.51937147 0.37541092 0.78847883
0.51760336 0.52437141 0.92444133
0.43980047 0.51886050 0.75306996
0.61165585 0.57438819 0.72570441
0.58347588 0.64139013 0.08986184
0.34633731 0.78996075 -0.02176154
0.55672901 0.84326960 0.36405086
0.63403117 0.96032423 0.17036784
0.37310062 0.72833923 0.48810302
0.68591691 0.78800171 0.44964838
0.27957882 0.90840433 0.56920054
0.64097523 0.93603468 0.47070692
0.32821442 0.62443518 0.63270484
0.52574712 0.74739988 0.76601927
0.37221370 0.83798088 0.70642492
0.70537731 0.00618442 0.94158568
0.78495597 0.16191242 0.01590283
0.78898325 0.29691989 0.13329438
0.94703872 0.20686255 0.01817063
0.80571485 0.13416004 0.22255370
0.96484334 0.04520998 0.27812245
0.86581501 0.15719674 0.42286545
0.75601755 0.06434375 0.54518855
0.88303448 0.18722078 0.62294367
0.94997453 0.55184507 0.62207222
0.61026992 0.89492073 0.71257168
0.90584359 0.02302337 0.94292802
0.85668473 0.33282595 0.91451281
0.76340360 0.44225540 0.04216191
0.01431195 0.44115618 0.15459544
0.89567110 0.56507731 0.08785044
0.91592409 0.49337874 0.88832235
0.72404877 0.40395746 0.30410904
0.88352070 0.45270154 0.27428163
0.74971700 0.57746113 0.30562410
0.94354924 0.61743263 0.28252310
0.75689648 0.44102601 0.49395086
0.88124743 0.40725309 0.63306545
0.75775847 0.57131650 0.64732153
0.87402160 0.53851652 0.45213629
0.02912693 0.35197713 0.96343808
0.77008663 0.56761393 0.91877200
0.04780556 0.60980366 0.79852216
0.75773971 0.70770499 0.04251425
0.92837651 0.74738363 0.14154614
0.78376496 0.00128777 0.10862501
0.70155208 0.73702367 0.25829345
0.04310487 0.74838996 0.31105125
0.76718255 0.99427085 0.32631291
0.78364695 0.83883666 0.16141939
0.83459470 0.81119395 0.31787118
0.86216671 0.70311007 0.46849489
0.67512048 0.70191699 0.64990795
0.82641790 0.90054370 0.49561963
0.74000080 0.79292363 0.80160124
0.79200551 0.86555625 0.97854567
0.87019662 0.91614642 0.75843061
KC2P opt. all (VASP)
1
13.945150 0.076548 0.261701
0.081048 14.642702 -0.130054
0.216933 -0.109655 12.485205
Si C O
67 22 127
Direct configuration= 42
0.01955440 0.99755773 0.96075106
0.06691579 0.03742780 0.20882815
0.19405846 0.17749873 0.34837226
0.97737394 0.16040251 0.69118551
0.19174931 0.17959492 0.64618730
0.98566246 0.93987413 0.73432086
0.17728894 0.13384855 0.88257733
0.11382605 0.41461339 0.02032669
0.19172628 0.57353546 0.13684889
0.01917303 0.32747176 0.17998393
0.17111567 0.53912048 0.38557212
-0.00713985 0.44776776 0.64639098
0.26918964 0.43741796 0.83133248
0.95599426 0.27718455 0.91814242
0.09379866 0.51667450 0.84147678
0.87581371 0.58081790 0.96285796
0.19078734 0.88565277 0.11576450
0.03331384 0.71873477 0.18364147
0.12042590 0.83847787 0.31838003
0.96856127 0.63453474 0.41973507
0.06632439 0.81007487 0.54095494
0.08031161 0.71260114 0.80729545
0.29329323 0.07155046 0.04849003
0.57789424 0.21970297 0.14900542
0.44332934 0.90991380 0.28913674
0.50494275 0.09866353 0.33832717
0.34850503 0.11475123 0.51865719
0.56136582 0.16244799 0.68414094
0.25115023 0.86242563 0.69001927
0.49001880 0.13441608 0.91214925
0.45977100 0.42984441 0.15686513
0.49240399 0.62762506 0.17163884
0.37228798 0.26936161 0.29329364
0.53437327 0.52755166 0.44724471
0.15020370 0.34714043 0.48700995
0.49416915 0.44017555 0.66713600
0.36127593 0.29931102 0.54812633
0.47335054 0.42271083 0.91179770
0.27619618 0.69593899 0.94396104
0.64826558 0.69759423 0.00578956
0.38859289 0.79733913 0.10300302
0.30815364 0.82245872 0.48443220
0.33404798 0.62172008 0.50388852
0.32943826 0.57517916 0.74483807
0.41782869 0.78972636 0.82647454
0.68860439 0.93640021 0.05260535
0.85860101 0.20918966 0.11599112
0.70033038 0.05223592 0.22814074
0.90287442 0.14297054 0.30016921
0.75434030 0.98514556 0.45516773
0.79782586 0.17109553 0.53192135
0.52440903 -0.02626818 0.75722974
0.80145182 0.05533698 0.99349398
0.71748619 0.34201836 0.05018175
0.93781574 0.52615640 0.19804382
0.61513422 0.37388236 0.29557898
0.79572763 0.48264567 0.35887185
0.66635485 0.36716342 0.51987897
0.84502149 0.50735782 0.57957944
0.62817086 0.31667954 0.78824411
0.80733909 0.44334236 0.91147278
0.50936529 0.61448905 0.84570941
0.85219770 0.78316726 0.05322512
0.65842540 0.64223945 0.32966930
0.81203613 0.79788375 0.44799844
0.63542630 0.78772915 0.74069348
0.82821616 0.85277557 0.85188089
0.14364346 0.17069885 0.07360735
0.24799688 0.83610683 0.35568595
0.16841440 0.78482908 0.62555744
0.15217894 0.85568851 0.89189278
0.17585659 0.75619595 0.88011684
0.03874573 0.89401272 0.87783543
0.38437066 0.13723567 0.99028958
0.40702726 0.52493890 0.44832466
0.37846935 0.66464631 0.84576922
0.52732646 0.80823402 0.01145417
0.61134596 0.83613900 0.01178088
0.33500611 0.88236404 0.35531885
0.62409299 0.85849214 0.42569772
0.41327957 0.91153725 0.79526693
0.94978616 0.23967039 0.23046229
0.68676470 0.24497840 0.52555621
0.66820529 0.33657692 0.91674474
0.71184307 0.39242483 0.83904747
0.96601735 0.83373709 0.93014500
0.77231120 0.79346852 0.24620270
0.67846774 0.61402481 0.67570135
0.97648347 0.74732062 0.89638020
0.08215336 0.07302525 0.89283902
0.07021042 0.13301888 0.11473015
0.12340512 0.32060923 0.11951179
0.22591937 0.15536379 0.11273625
0.13670620 0.09756742 0.29381921
0.27311755 0.13083612 0.42485380
0.12751371 0.25612975 0.41661376
0.26345492 0.24041847 0.27362437
0.07989817 0.17934721 0.61715165
0.26244865 0.09190555 0.61223139
0.98475626 0.22297777 0.80123860
0.37978641 0.30111948 0.42011267
0.98385385 0.05041453 0.71382627
0.26650688 0.06958148 0.91735387
0.14396185 0.20905158 0.97761965
0.20003377 0.18892677 0.77397967
0.07705884 0.51817162 0.96900632
0.19908615 0.46897248 0.09248987
0.08175591 0.62052335 0.14407369
0.25711350 0.63690485 0.05476043
0.06545016 0.38618527 0.56519989
0.19648623 0.42956332 0.41695153
0.05663680 0.55246871 0.40587431
0.21650002 0.56607310 0.26628298
0.05588776 0.44379872 0.75224062
0.23537074 0.28961160 0.57623036
0.17653029 0.39804475 0.88937858
0.22372831 0.60866874 0.46672448
0.36221671 0.39641895 0.88634101
0.22528100 0.55919577 0.83932229
0.91284904 0.69115088 0.94902588
0.28056663 0.46214379 0.70592804
0.18117687 0.89547321 0.98382359
0.28200502 0.82534919 0.15584914
0.03750191 0.98147672 0.08875186
0.25303292 0.98798440 0.11668075
0.11361463 0.79659415 0.14868233
0.12631070 0.93433664 0.23957086
0.45438285 0.86880337 0.17101012
0.02907929 0.70726045 0.50244021
0.00948232 0.89282365 0.61691581
0.07698430 0.87400029 0.43484923
0.08739439 0.74798144 0.68183480
0.20974159 0.91152442 0.80172837
0.52252756 0.18983312 0.02990848
0.64007979 0.12923472 0.15298899
0.54717876 0.44943776 0.24015424
0.61473990 0.32311303 0.11744652
0.47211711 0.01155646 0.26791636
0.62048536 0.09014750 0.34032979
0.44554709 0.17899991 0.26602082
0.58167953 0.26931417 0.28594674
0.44746705 0.07902680 0.45638006
0.54029145 0.05342106 0.66443303
0.39370381 0.20019780 0.59060709
0.59387801 0.19780824 0.55879983
0.48386105 0.18780378 0.79273371
0.53630185 0.03401283 0.87041857
0.65275944 0.21367520 0.74140048
0.47464147 0.38956123 0.03497089
0.42599161 0.53674739 0.15468515
0.40990992 0.70345813 0.16728597
0.60765652 0.66573821 0.89262290
0.39300405 0.35349178 0.21480267
0.58365684 0.41507089 0.42953841
0.54959911 0.63581050 0.28528170
0.41376188 0.37223954 0.61763371
0.60534080 0.40001839 0.63074349
0.49531440 0.52280952 0.57184599
0.62411473 0.60135300 0.45012374
0.51912339 0.37524090 0.78903582
0.51722375 0.52382105 0.92396199
0.44050566 0.51934597 0.75272795
0.61156581 0.57419839 0.72583202
0.58356108 0.64088409 0.09001137
0.34667551 0.79002641 -0.02213084
0.55533012 0.84369356 0.36416021
0.63431273 0.96084633 0.17060700
0.37324016 0.72863968 0.48794576
0.68513754 0.78794102 0.44916373
0.28087606 0.90869248 0.56995003
0.64081975 0.93640606 0.47020524
0.32722026 0.62458593 0.63311272
0.52554251 0.74773314 0.76565268
0.37149048 0.83696964 0.70707230
0.70544811 0.00575981 0.94239924
0.78540929 0.16145644 0.01636070
0.78921514 0.29669840 0.13317965
0.94666318 0.20704555 0.01803724
0.80611177 0.13472821 0.22289253
0.96470119 0.04604426 0.27806380
0.86589564 0.15754867 0.42291480
0.75599823 0.06472684 0.54515520
0.88260644 0.18689427 0.62339388
0.95041675 0.55219304 0.62189180
0.61078801 0.89483356 0.71290056
0.90580162 0.02329463 0.94274048
0.85648229 0.33278612 0.91373014
0.76333501 0.44272768 0.04169762
0.01440073 0.44109511 0.15442934
0.89567726 0.56571206 0.08880165
0.91611705 0.49327840 0.88882545
0.72445759 0.40343513 0.30420053
0.88354612 0.45282963 0.27473962
0.74979168 0.57706005 0.30529888
0.94327855 0.61806391 0.28231640
0.75667146 0.44082457 0.49426016
0.88091357 0.40734095 0.63318510
0.75756562 0.57086146 0.64705177
0.87407047 0.53961249 0.45199478
0.02880036 0.35230946 0.96303112
0.76978709 0.56758308 0.91867112
0.04848224 0.60892995 0.79760716
0.75764899 0.70810612 0.04231246
0.92893660 0.74731334 0.14081853
0.78407550 0.00164435 0.10882601
0.70173701 0.73704362 0.25825639
0.04436205 0.74913327 0.31060554
0.76680793 0.99447088 0.32651441
0.78323426 0.83823237 0.16095965
0.83401483 0.81115083 0.31794822
0.86165007 0.70320020 0.46849423
0.67548570 0.70264170 0.65059532
0.82602969 0.90014011 0.49570539
0.73993963 0.79319722 0.80210941
0.79194006 0.86527245 0.97924381
0.86972607 0.91599830 0.75841799
KC2P opt. all (VASP)
1
13.962455 0.071005 0.258528
0.075052 14.632163 -0.110661
0.214223 -0.093070 12.490109
Si C O
67 22 127
Direct configuration= 43
0.01877994 0.99741172 0.96024935
0.06640482 0.03795698 0.20989132
0.19439917 0.17786213 0.34797026
0.97664606 0.15977685 0.69214954
0.19147071 0.17931966 0.64533825
0.98446756 0.94011291 0.73497282
0.17750100 0.13394969 0.88233483
0.11416522 0.41402238 0.02028566
0.19160828 0.57349068 0.13647304
0.01944851 0.32767634 0.17934224
0.17169394 0.53982932 0.38467024
-0.00691205 0.44822052 0.64658787
0.26852161 0.43736014 0.83213882
0.95523334 0.27753687 0.91788615
0.09346890 0.51599987 0.84232355
0.87458214 0.58084352 0.96423319
0.19055919 0.88578041 0.11554453
0.03442871 0.71914707 0.18328549
0.12068290 0.83903963 0.31786007
0.96782169 0.63379345 0.41953247
0.06581488 0.81083213 0.53939775
0.08142549 0.71097889 0.80875374
0.29366339 0.07203911 0.04963103
0.57850590 0.21969063 0.14768663
0.44307156 0.90958183 0.28602690
0.50448510 0.09849027 0.33914815
0.34835065 0.11471214 0.51823182
0.56238846 0.16209821 0.68399844
0.25156355 0.86246912 0.69046105
0.49064738 0.13426696 0.91209326
0.46074192 0.42984268 0.15635159
0.49223131 0.62691367 0.17173348
0.37235728 0.26963094 0.29387611
0.53441613 0.52727212 0.44707561
0.14984880 0.34725233 0.48718403
0.49465819 0.44033522 0.66730022
0.36185580 0.29893741 0.54772224
0.47304254 0.42156837 0.91157928
0.27640182 0.69636908 0.94475508
0.64862670 0.69757748 0.00769368
0.38880530 0.79768508 0.10248673
0.30615722 0.82309205 0.48149493
0.33408478 0.62222647 0.50348174
0.32953165 0.57563397 0.74490307
0.41873647 0.78931932 0.82660847
0.68920397 0.93542093 0.05441224
0.85819951 0.20924511 0.11569182
0.70047497 0.05241196 0.22938491
0.90336972 0.14418472 0.30066106
0.75337101 0.98493297 0.45569489
0.79774186 0.17092288 0.53186316
0.52543551 -0.02656672 0.75737989
0.80117920 0.05578695 0.99323333
0.71777048 0.34257681 0.04929696
0.93832914 0.52681262 0.19728050
0.61557995 0.37378914 0.29523219
0.79484020 0.48225028 0.35902507
0.66517119 0.36624241 0.52020378
0.84587105 0.50725145 0.57816686
0.62850110 0.31634620 0.78724434
0.80693328 0.44253382 0.91011873
0.51071586 0.61359315 0.84489901
0.85288031 0.78302978 0.05223941
0.65726180 0.64219134 0.32874413
0.81067236 0.79748661 0.44822734
0.63558940 0.78732278 0.74102146
0.82831329 0.85281049 0.85240637
0.14602389 0.17090296 0.07426031
0.24848961 0.83717484 0.35700114
0.16615279 0.78584502 0.62848394
0.15131181 0.85676300 0.89130201
0.17593604 0.75695150 0.88016904
0.03863004 0.89541736 0.87843247
0.38540041 0.13829407 0.99034296
0.40728219 0.52587442 0.44999815
0.37875175 0.66494286 0.84488323
0.52720023 0.80803233 0.01229260
0.61179554 0.83689209 0.01310091
0.33469060 0.87954990 0.35618521
0.62318327 0.85869170 0.42494630
0.41359600 0.91067107 0.79541902
0.94915789 0.24033377 0.22899088
0.68910456 0.24319601 0.52657310
0.66884944 0.33562626 0.91765899
0.71217914 0.39350241 0.83904045
0.96372323 0.83130466 0.92477286
0.77084958 0.79196655 0.24516423
0.67832228 0.61432272 0.67637965
0.97657789 0.74698237 0.89428659
0.08223238 0.07290296 0.89180320
0.07026147 0.13403796 0.11472472
0.12379382 0.31970615 0.12036531
0.22589630 0.15577000 0.11199828
0.13625748 0.09765507 0.29321948
0.27294142 0.13102441 0.42389664
0.12718735 0.25625967 0.41643272
0.26320988 0.24121575 0.27359181
0.07948982 0.17935772 0.61788855
0.26239228 0.09211884 0.61232308
0.98389434 0.22318596 0.80215794
0.37997357 0.30148701 0.42011762
0.98406634 0.05046218 0.71407443
0.26639594 0.06936769 0.91822274
0.14496230 0.20967625 0.97789213
0.20094729 0.19025287 0.77402692
0.07706042 0.51799046 0.96957610
0.19926383 0.46919907 0.09037749
0.08188581 0.62070198 0.14401905
0.25674434 0.63704179 0.05534960
0.06458490 0.38667443 0.56401173
0.19631638 0.42934795 0.41680460
0.05686750 0.55239624 0.40683881
0.21616784 0.56541956 0.26555123
0.05644924 0.44365912 0.75183512
0.23499718 0.28908609 0.57647889
0.17613718 0.39636395 0.89173672
0.22423968 0.60905703 0.46615505
0.36118858 0.39962289 0.88808362
0.22585231 0.55753800 0.84229660
0.91294138 0.69115509 0.94836849
0.28203044 0.46156693 0.70703422
0.18076270 0.89557137 0.98333537
0.28096006 0.82500443 0.15482912
0.03754493 0.98233456 0.08940522
0.25377127 0.98809198 0.11681241
0.11388447 0.79610963 0.14626430
0.12566163 0.93428562 0.24020718
0.45543527 0.86870126 0.17009779
0.02827617 0.70812887 0.50248957
0.00869140 0.89092234 0.61841648
0.07745719 0.87485905 0.43480866
0.09040705 0.74575912 0.68277440
0.20746195 0.91174180 0.80109377
0.52304245 0.18971153 0.02989824
0.64076564 0.12901722 0.15324099
0.54820449 0.44925705 0.23979690
0.61566374 0.32327305 0.11762894
0.47030792 0.01151843 0.26956266
0.61999381 0.09035533 0.34031106
0.44528885 0.17920771 0.26748271
0.58126196 0.26896117 0.28661748
0.44643336 0.07846439 0.45651976
0.54017762 0.05206980 0.66550419
0.39424385 0.20005641 0.58919877
0.59265306 0.19749535 0.55855576
0.48525325 0.18750544 0.79366641
0.53683523 0.03400626 0.87034116
0.65284748 0.21413523 0.74107446
0.47543954 0.39021752 0.03506736
0.42585130 0.53638440 0.15391136
0.41105051 0.70339637 0.16559812
0.60825888 0.66624188 0.89256953
0.39351865 0.35328043 0.21522641
0.58351647 0.41430274 0.42933859
0.54946699 0.63530415 0.28472233
0.41577446 0.37175532 0.61726372
0.60529014 0.39928284 0.63088066
0.49494649 0.52286135 0.57168720
0.62298881 0.60136684 0.44956702
0.51866585 0.37492624 0.79006384
0.51652320 0.52280523 0.92307820
0.44180654 0.52024305 0.75209627
0.61139968 0.57384777 0.72606777
0.58371804 0.63994956 0.09028813
0.34729928 0.79014821 -0.02281233
0.55275007 0.84447573 0.36436093
0.63483237 0.96181021 0.17104758
0.37349764 0.72919469 0.48765512
0.68369986 0.78782921 0.44826924
0.28326913 0.90922420 0.57133303
0.64053303 0.93709232 0.46927885
0.32538668 0.62486346 0.63386488
0.52516517 0.74834883 0.76497560
0.37015616 0.83510141 0.70826830
0.70557869 0.00497488 0.94390122
0.78624534 0.16061414 0.01720648
0.78964275 0.29628964 0.13296835
0.94597053 0.20738345 0.01779069
0.80684422 0.13577711 0.22351701
0.96443936 0.04758473 0.27795423
0.86604452 0.15819846 0.42300535
0.75596277 0.06543425 0.54509306
0.88181687 0.18629070 0.62422507
0.95123256 0.55283593 0.62155844
0.61174368 0.89467244 0.71350774
0.90572429 0.02379570 0.94239397
0.85610872 0.33271338 0.91228583
0.76320863 0.44360025 0.04084007
0.01456443 0.44098256 0.15412295
0.89568909 0.56688302 0.09055598
0.91647304 0.49309263 0.88975404
0.72521144 0.40247071 0.30437030
0.88359316 0.45306562 0.27558458
0.74992918 0.57631987 0.30469937
0.94277948 0.61922968 0.28193391
0.75625636 0.44045217 0.49483119
0.88029784 0.40750292 0.63340568
0.75720963 0.57002147 0.64655462
0.87416107 0.54163635 0.45173195
0.02819806 0.35292345 0.96227952
0.76923454 0.56752612 0.91848492
0.04972980 0.60731799 0.79592022
0.75748180 0.70884700 0.04193944
0.92996951 0.74718460 0.13947611
0.78464851 0.00230265 0.10919647
0.70207814 0.73708058 0.25818804
0.04668118 0.75050675 0.30978225
0.76611705 0.99483987 0.32688584
0.78247269 0.83711693 0.16011209
0.83294526 0.81107090 0.31809027
0.86069716 0.70336642 0.46849272
0.67615981 0.70397922 0.65186272
0.82531346 0.89939465 0.49586417
0.73982702 0.79370180 0.80304671
0.79181936 0.86474759 0.98053257
0.86885807 0.91572463 0.75839480
KC2P opt. all (VASP)
1
13.970821 0.065327 0.258268
0.069011 14.629992 -0.102656
0.214042 -0.086279 12.494395
Si C O
67 22 127
Direct configuration= 44
0.01859002 0.99807701 0.96052919
0.06614917 0.03835357 0.21005897
0.19432422 0.17805970 0.34777281
0.97617621 0.15974925 0.69263116
0.19132593 0.17929922 0.64516574
0.98398976 0.94020268 0.73515653
0.17728652 0.13388747 0.88227102
0.11427375 0.41359968 0.02026697
0.19151859 0.57328721 0.13603775
0.01960807 0.32770236 0.17904975
0.17188316 0.54000661 0.38441027
-0.00687564 0.44836085 0.64678265
0.26770511 0.43742331 0.83283095
0.95505254 0.27783640 0.91799268
0.09351393 0.51521313 0.84291524
0.87413016 0.58086164 0.96472532
0.19046668 0.88578055 0.11524691
0.03497694 0.71943006 0.18304635
0.12092683 0.83960200 0.31770734
0.96733861 0.63353026 0.41970194
0.06546388 0.81118309 0.53895077
0.08202254 0.71006282 0.80984183
0.29433354 0.07238840 0.04975833
0.57896743 0.21963943 0.14723097
0.44296881 0.90927936 0.28503308
0.50428394 0.09832815 0.33973328
0.34803328 0.11460028 0.51789832
0.56276770 0.16172445 0.68387613
0.25192998 0.86247409 0.69079808
0.49103234 0.13401435 0.91198868
0.46113464 0.42968162 0.15620172
0.49215118 0.62651726 0.17153863
0.37239741 0.26962010 0.29411559
0.53444334 0.52699529 0.44684234
0.14957151 0.34724193 0.48735906
0.49484612 0.44036702 0.66738314
0.36211381 0.29906488 0.54774879
0.47279387 0.42105729 0.91150313
0.27656125 0.69669353 0.94487630
0.64852418 0.69758599 0.00812243
0.38862613 0.79788671 0.10222326
0.30540036 0.82354686 0.48048301
0.33419237 0.62284244 0.50363650
0.32966525 0.57577524 0.74533155
0.41903840 0.78876063 0.82662994
0.68982967 0.93514441 0.05527683
0.85821800 0.20908484 0.11541914
0.70053844 0.05259964 0.22996368
0.90357910 0.14500097 0.30068811
0.75294251 0.98483045 0.45588976
0.79806585 0.17078741 0.53197760
0.52584069 -0.02712753 0.75779255
0.80089681 0.05569025 0.99320612
0.71803466 0.34286713 0.04924211
0.93856632 0.52692951 0.19757343
0.61596572 0.37341443 0.29503795
0.79457761 0.48183388 0.35904291
0.66489472 0.36534055 0.52058877
0.84596004 0.50723430 0.57764679
0.62901492 0.31681742 0.78750019
0.80711942 0.44246615 0.90967198
0.51128443 0.61307778 0.84430020
0.85325125 0.78274239 0.05172155
0.65707857 0.64192779 0.32851270
0.80975127 0.79729590 0.44836020
0.63562234 0.78742887 0.74146031
0.82828165 0.85280082 0.85285148
0.14553125 0.17116417 0.07415890
0.24864440 0.83757534 0.35749319
0.16503296 0.78669911 0.62960105
0.15080283 0.85729823 0.89088431
0.17607190 0.75715766 0.88035142
0.03862336 0.89566569 0.87775917
0.38562884 0.13880359 0.99055665
0.40752764 0.52639032 0.45086772
0.37902354 0.66491718 0.84449321
0.52741396 0.80803939 0.01277597
0.61172048 0.83722175 0.01383733
0.33464945 0.87792628 0.35670505
0.62246889 0.85878157 0.42453834
0.41391420 0.91042957 0.79556755
0.94879021 0.24075736 0.22828645
0.68942823 0.24279386 0.52734721
0.66922377 0.33519418 0.91715867
0.71148672 0.39347784 0.83879111
0.96181359 0.83201309 0.92248753
0.77111553 0.79182982 0.24533031
0.67868044 0.61446598 0.67657599
0.97695907 0.74483824 0.89225323
0.08234402 0.07260441 0.89133840
0.07090804 0.13472606 0.11473997
0.12399105 0.31938511 0.12080245
0.22713685 0.15579894 0.11230788
0.13620461 0.09797189 0.29320373
0.27303129 0.13107597 0.42361388
0.12704143 0.25621074 0.41621428
0.26320092 0.24177952 0.27345927
0.07920823 0.17933470 0.61837292
0.26234059 0.09230323 0.61228461
0.98339544 0.22321310 0.80233173
0.38003966 0.30181569 0.42010030
0.98413842 0.05038207 0.71418851
0.26619835 0.06938123 0.91881933
0.14573784 0.20986992 0.97784596
0.20138917 0.19097277 0.77401323
0.07691816 0.51786410 0.97012700
0.19941788 0.46934878 0.08945409
0.08190389 0.62072590 0.14401830
0.25656188 0.63724105 0.05563604
0.06403039 0.38686201 0.56323662
0.19620050 0.42935330 0.41673008
0.05707966 0.55249567 0.40727310
0.21598703 0.56508114 0.26512066
0.05686193 0.44337582 0.75159306
0.23489331 0.28882789 0.57653863
0.17634755 0.39538324 0.89275648
0.22463925 0.60928037 0.46572912
0.36075538 0.40123841 0.88911830
0.22618145 0.55651458 0.84379783
0.91292740 0.69078352 0.94783301
0.28279775 0.46133792 0.70756333
0.18073115 0.89585022 0.98323628
0.28084922 0.82472897 0.15409661
0.03755465 0.98269108 0.08959989
0.25408923 0.98805008 0.11696794
0.11409950 0.79610275 0.14454150
0.12520962 0.93439324 0.24036559
0.45604168 0.86846326 0.16903240
0.02767699 0.70844121 0.50226114
0.00825506 0.88979650 0.61937408
0.07767207 0.87562051 0.43458543
0.09168530 0.74417829 0.68368043
0.20618921 0.91186651 0.80053973
0.52335692 0.18967573 0.02986204
0.64119208 0.12905931 0.15335738
0.54872908 0.44924064 0.23947246
0.61633513 0.32337581 0.11781458
0.46937746 0.01187822 0.27046120
0.61959806 0.09040442 0.34032961
0.44500407 0.17924387 0.26832572
0.58107022 0.26869429 0.28679565
0.44590202 0.07812869 0.45663930
0.54024505 0.05178091 0.66579131
0.39449324 0.19983494 0.58853936
0.59250787 0.19768164 0.55823913
0.48608680 0.18740296 0.79388252
0.53725928 0.03387122 0.87039531
0.65304076 0.21419654 0.74081226
0.47577527 0.39040563 0.03508451
0.42584273 0.53619186 0.15358024
0.41160762 0.70343086 0.16469315
0.60869320 0.66655079 0.89271190
0.39395195 0.35343110 0.21526308
0.58340329 0.41391383 0.42923234
0.54927593 0.63508205 0.28438236
0.41670779 0.37128309 0.61691993
0.60525319 0.39876532 0.63098928
0.49475426 0.52291764 0.57154039
0.62254377 0.60148431 0.44916540
0.51840655 0.37466865 0.79074644
0.51630237 0.52255769 0.92263825
0.44254161 0.52090843 0.75161798
0.61128085 0.57394790 0.72623956
0.58378923 0.63924579 0.09064828
0.34771951 0.79023919 -0.02301548
0.55162916 0.84491264 0.36481174
0.63508432 0.96218843 0.17145991
0.37328372 0.72951658 0.48749672
0.68271629 0.78793097 0.44769252
0.28443605 0.90921756 0.57198660
0.64024683 0.93723227 0.46879026
0.32427682 0.62511510 0.63373334
0.52522364 0.74851284 0.76460256
0.36954267 0.83393680 0.70904599
0.70568001 0.00446287 0.94457943
0.78655230 0.16050217 0.01759735
0.78959888 0.29651211 0.13267978
0.94557455 0.20767738 0.01762887
0.80712622 0.13623362 0.22376822
0.96432037 0.04839780 0.27796223
0.86623647 0.15865616 0.42321002
0.75587812 0.06547635 0.54497514
0.88147400 0.18591049 0.62474005
0.95167394 0.55291235 0.62131871
0.61228553 0.89463745 0.71395088
0.90553678 0.02409267 0.94215966
0.85581371 0.33275681 0.91130864
0.76314927 0.44395029 0.04038401
0.01458513 0.44109936 0.15410323
0.89556681 0.56763702 0.09122629
0.91642605 0.49325225 0.89042943
0.72525631 0.40180853 0.30445572
0.88365887 0.45342831 0.27609368
0.74942894 0.57629373 0.30443195
0.94277531 0.61989708 0.28178428
0.75624888 0.44052874 0.49484868
0.88041792 0.40769817 0.63350918
0.75696526 0.56973913 0.64616677
0.87404049 0.54239869 0.45153672
0.02781318 0.35320916 0.96203011
0.76887757 0.56758853 0.91829855
0.05045276 0.60661586 0.79472030
0.75763255 0.70904445 0.04183663
0.93049671 0.74727413 0.13855418
0.78497620 0.00242354 0.10962889
0.70139814 0.73644307 0.25815720
0.04779974 0.75099719 0.30926155
0.76570518 0.99503864 0.32727577
0.78213375 0.83657334 0.15950523
0.83195758 0.81093989 0.31750397
0.86026362 0.70343741 0.46857964
0.67645269 0.70420914 0.65264650
0.82476322 0.89912853 0.49598297
0.73979721 0.79402984 0.80368350
0.79176428 0.86469095 0.98103433
0.86828388 0.91570862 0.75833598
KC2P opt. all (VASP)
1
13.982676 0.057282 0.257899
0.060452 14.626916 -0.091313
0.213786 -0.076655 12.500469
Si C O
67 22 127
Direct configuration= 45
0.01832150 0.99901953 0.96092493
0.06578739 0.03891533 0.21029607
0.19421820 0.17833975 0.34749295
0.97551087 0.15970956 0.69331335
0.19112089 0.17927029 0.64492140
0.98331323 0.94032952 0.73541664
0.17698276 0.13379922 0.88218068
0.11442717 0.41300073 0.02024089
0.19139144 0.57299911 0.13542136
0.01983402 0.32773950 0.17863546
0.17215122 0.54025812 0.38404189
-0.00682398 0.44855960 0.64705842
0.26654894 0.43751191 0.83381120
0.95479671 0.27826072 0.91814328
0.09357722 0.51409786 0.84375406
0.87349015 0.58088675 0.96542234
0.19033568 0.88578089 0.11482536
0.03575343 0.71983154 0.18270740
0.12127260 0.84039918 0.31749051
0.96665436 0.63315691 0.41994220
0.06496705 0.81168054 0.53831732
0.08286745 0.70876426 0.81138390
0.29528272 0.07288369 0.04993835
0.57962095 0.21956743 0.14658565
0.44282310 0.90885132 0.28362568
0.50399899 0.09809791 0.34056220
0.34758379 0.11444181 0.51742604
0.56330448 0.16119508 0.68370324
0.25244887 0.86248111 0.69127546
0.49157730 0.13365665 0.91184081
0.46169065 0.42945369 0.15598962
0.49203746 0.62595558 0.17126300
0.37245422 0.26960460 0.29445481
0.53448168 0.52660315 0.44651220
0.14917885 0.34722692 0.48760698
0.49511226 0.44041214 0.66750057
0.36247926 0.29924565 0.54778630
0.47244142 0.42033295 0.91139572
0.27678721 0.69715332 0.94504771
0.64837901 0.69759770 0.00872972
0.38837255 0.79817252 0.10184988
0.30432885 0.82419164 0.47904924
0.33434511 0.62371531 0.50385515
0.32985454 0.57597522 0.74593833
0.41946560 0.78796906 0.82666088
0.69071555 0.93475231 0.05650175
0.85824407 0.20885791 0.11503305
0.70062845 0.05286527 0.23078328
0.90387611 0.14615778 0.30072569
0.75233567 0.98468480 0.45616584
0.79852457 0.17059554 0.53213983
0.52641412 -0.02792231 0.75837758
0.80049686 0.05555309 0.99316766
0.71840892 0.34327872 0.04916416
0.93890228 0.52709510 0.19798826
0.61651176 0.37288376 0.29476319
0.79420549 0.48124363 0.35906855
0.66450266 0.36406210 0.52113490
0.84608602 0.50721038 0.57691016
0.62974283 0.31748530 0.78786217
0.80738297 0.44237065 0.90903926
0.51208923 0.61234816 0.84345252
0.85377632 0.78233567 0.05098833
0.65681895 0.64155434 0.32818514
0.80844682 0.79702503 0.44854851
0.63566906 0.78757895 0.74208181
0.82823686 0.85278682 0.85348195
0.14483381 0.17153414 0.07401499
0.24886386 0.83814267 0.35818978
0.16344779 0.78790811 0.63118251
0.15008241 0.85805671 0.89029214
0.17626443 0.75744976 0.88060957
0.03861404 0.89601804 0.87680526
0.38595263 0.13952563 0.99085888
0.40787558 0.52712096 0.45209894
0.37940838 0.66488119 0.84394081
0.52771664 0.80804919 0.01346065
0.61161443 0.83768839 0.01488011
0.33459018 0.87562505 0.35744285
0.62145733 0.85890881 0.42396039
0.41436464 0.91008740 0.79577817
0.94826978 0.24135790 0.22728828
0.68988633 0.24222363 0.52844405
0.66975357 0.33458241 0.91645043
0.71050618 0.39344280 0.83843793
0.95910978 0.83301747 0.91924979
0.77149205 0.79163609 0.24556568
0.67918770 0.61466907 0.67685397
0.97749743 0.74180132 0.88937511
0.08250189 0.07218170 0.89068032
0.07182406 0.13570153 0.11476096
0.12427014 0.31892998 0.12142194
0.22889357 0.15584043 0.11274645
0.13612995 0.09842083 0.29318111
0.27315858 0.13114926 0.42321332
0.12683477 0.25614147 0.41590490
0.26318857 0.24257853 0.27327102
0.07880948 0.17930160 0.61905901
0.26226751 0.09256452 0.61222994
0.98268899 0.22325117 0.80257784
0.38013344 0.30228153 0.42007547
0.98424045 0.05026850 0.71435017
0.26591856 0.06939991 0.91966435
0.14683617 0.21014484 0.97778043
0.20201534 0.19199320 0.77399320
0.07671665 0.51768459 0.97090742
0.19963610 0.46956162 0.08814604
0.08192950 0.62075981 0.14401721
0.25630363 0.63752314 0.05604158
0.06324526 0.38712805 0.56213853
0.19603640 0.42936088 0.41662452
0.05738018 0.55263641 0.40788816
0.21573076 0.56460174 0.26451109
0.05744615 0.44297474 0.75125048
0.23474605 0.28846189 0.57662349
0.17664486 0.39399291 0.89420181
0.22520518 0.60959736 0.46512565
0.36014298 0.40352686 0.89058232
0.22664694 0.55506347 0.84592517
0.91290735 0.69025731 0.94707488
0.28388418 0.46101346 0.70831303
0.18068664 0.89624544 0.98309566
0.28069208 0.82433902 0.15305929
0.03756864 0.98319619 0.08987529
0.25453947 0.98799077 0.11718829
0.11440395 0.79609427 0.14210130
0.12456962 0.93454539 0.24058985
0.45690021 0.86812703 0.16752360
0.02682870 0.70888366 0.50193726
0.00763650 0.88820017 0.62073147
0.07797682 0.87669987 0.43426856
0.09349444 0.74193818 0.68496529
0.20438700 0.91204290 0.79975480
0.52380221 0.18962519 0.02981082
0.64179598 0.12911912 0.15352222
0.54947193 0.44921790 0.23901296
0.61728595 0.32352170 0.11807747
0.46806013 0.01238697 0.27173354
0.61903767 0.09047375 0.34035582
0.44460085 0.17929441 0.26951973
0.58079854 0.26831586 0.28704824
0.44514941 0.07765260 0.45680889
0.54034036 0.05137136 0.66619825
0.39484625 0.19952166 0.58760556
0.59230239 0.19794575 0.55779045
0.48726710 0.18725805 0.79418876
0.53785968 0.03368004 0.87047216
0.65331448 0.21428370 0.74044082
0.47625081 0.39067239 0.03510866
0.42583047 0.53591922 0.15311141
0.41239653 0.70348064 0.16341132
0.60930844 0.66698871 0.89291328
0.39456562 0.35364483 0.21531491
0.58324276 0.41336272 0.42908220
0.54900523 0.63476741 0.28390100
0.41802914 0.37061464 0.61643345
0.60520056 0.39803184 0.63114361
0.49448208 0.52299741 0.57133238
0.62191362 0.60165081 0.44859642
0.51803921 0.37430301 0.79171351
0.51598951 0.52220707 0.92201531
0.44358292 0.52185207 0.75093993
0.61111264 0.57408961 0.72648278
0.58388959 0.63824826 0.09115905
0.34831463 0.79036847 -0.02330330
0.55004216 0.84553087 0.36544981
0.63544134 0.96272427 0.17204360
0.37298098 0.72997272 0.48727206
0.68132354 0.78807501 0.44687549
0.28608849 0.90920836 0.57291239
0.63984161 0.93743077 0.46809807
0.32270535 0.62547118 0.63354673
0.52530652 0.74874553 0.76407403
0.36867322 0.83228556 0.71014856
0.70582319 0.00373689 0.94554055
0.78698692 0.16034340 0.01815110
0.78953689 0.29682754 0.13227083
0.94501399 0.20809380 0.01739939
0.80752586 0.13688055 0.22412363
0.96415237 0.04954996 0.27797282
0.86650859 0.15930476 0.42349952
0.75575828 0.06553605 0.54480808
0.88098825 0.18537116 0.62546980
0.95229900 0.55302104 0.62097912
0.61305282 0.89458788 0.71457862
0.90527143 0.02451356 0.94182750
0.85539596 0.33281885 0.90992447
0.76306542 0.44444662 0.03973771
0.01461451 0.44126490 0.15407518
0.89539415 0.56870501 0.09217503
0.91635962 0.49347798 0.89138592
0.72531944 0.40087012 0.30457732
0.88375217 0.45394199 0.27681446
0.74872056 0.57625659 0.30405317
0.94276980 0.62084297 0.28157172
0.75623833 0.44063724 0.49487338
0.88058810 0.40797487 0.63365562
0.75661902 0.56933915 0.64561766
0.87387021 0.54347906 0.45125949
0.02726834 0.35361400 0.96167655
0.76837210 0.56767690 0.91803450
0.05147606 0.60562207 0.79302138
0.75784614 0.70932442 0.04169085
0.93124329 0.74740191 0.13724828
0.78544032 0.00259474 0.11024129
0.70043481 0.73553928 0.25811406
0.04938400 0.75169317 0.30852364
0.76512208 0.99531984 0.32782788
0.78165343 0.83580321 0.15864614
0.83055887 0.81075408 0.31667359
0.85964973 0.70353771 0.46870266
0.67686759 0.70453462 0.65375645
0.82398388 0.89875103 0.49615144
0.73975522 0.79449428 0.80458517
0.79168627 0.86461031 0.98174508
0.86747077 0.91568565 0.75825264
KC2P opt. all (VASP)
1
13.988351 0.053650 0.258833
0.056650 14.624022 -0.089514
0.214609 -0.075124 12.506558
Si C O
67 22 127
Direct configuration= 46
0.01826929 0.99984403 0.96143212
0.06568651 0.03929867 0.21011371
0.19414409 0.17872246 0.34734324
0.97519671 0.15998358 0.69363744
0.19100378 0.17949053 0.64532192
0.98291523 0.94018538 0.73551789
0.17691679 0.13378223 0.88203101
0.11448738 0.41257845 0.02036328
0.19122893 0.57269211 0.13495008
0.01980092 0.32769608 0.17862288
0.17214612 0.54014516 0.38423216
-0.00679451 0.44851776 0.64707298
0.26590117 0.43780667 0.83450416
0.95465209 0.27856016 0.91821499
0.09355343 0.51335048 0.84419071
0.87303706 0.58077764 0.96566872
0.19043057 0.88580256 0.11423179
0.03614940 0.72015359 0.18223887
0.12182552 0.84124964 0.31786426
0.96629883 0.63298934 0.42036871
0.06449548 0.81192247 0.53828816
0.08378097 0.70769198 0.81214620
0.29588807 0.07308220 0.04985522
0.58019637 0.21947696 0.14658767
0.44266324 0.90856588 0.28361496
0.50375807 0.09816756 0.34127403
0.34713347 0.11432406 0.51722957
0.56347698 0.16081567 0.68365078
0.25292594 0.86251066 0.69164595
0.49180558 0.13326212 0.91179607
0.46192301 0.42930826 0.15613131
0.49196443 0.62570502 0.17088950
0.37253281 0.26958301 0.29446744
0.53447942 0.52618930 0.44614413
0.14896367 0.34710333 0.48757894
0.49516792 0.44042580 0.66753544
0.36256981 0.29942336 0.54786508
0.47220052 0.42038780 0.91154756
0.27712302 0.69744146 0.94495324
0.64793442 0.69758766 0.00860537
0.38803211 0.79809722 0.10152859
0.30451882 0.82423302 0.48081668
0.33453883 0.62441687 0.50428078
0.33019932 0.57600194 0.74617859
0.41955969 0.78733401 0.82659416
0.69159206 0.93461976 0.05723102
0.85824980 0.20885362 0.11499303
0.70060935 0.05317144 0.23106038
0.90388442 0.14717031 0.30061340
0.75204761 0.98466076 0.45632571
0.79908733 0.17044557 0.53241926
0.52661565 -0.02868220 0.75893616
0.80025700 0.05507384 0.99347028
0.71867457 0.34349986 0.04929623
0.93904414 0.52711143 0.19892086
0.61652537 0.37220372 0.29451717
0.79399517 0.48094265 0.35888906
0.66479583 0.36312941 0.52146919
0.84582958 0.50727649 0.57689775
0.62981376 0.31767910 0.78802075
0.80755082 0.44270204 0.90876957
0.51253672 0.61193565 0.84278273
0.85391382 0.78199002 0.05045117
0.65684323 0.64115913 0.32807705
0.80739146 0.79686390 0.44856887
0.63586634 0.78791279 0.74300633
0.82839036 0.85289236 0.85401277
0.14559941 0.17195030 0.07381940
0.24712307 0.83788125 0.35747188
0.16242379 0.78879038 0.63162512
0.14968933 0.85844130 0.88997619
0.17648981 0.75749928 0.88105964
0.03816491 0.89588243 0.87548494
0.38627999 0.14000021 0.99088051
0.40812424 0.52758318 0.45287091
0.37959512 0.66459221 0.84397505
0.52811024 0.80805676 0.01377858
0.61145878 0.83792322 0.01560838
0.33639544 0.87511953 0.35676749
0.62057318 0.85915160 0.42373848
0.41472475 0.91001934 0.79613982
0.94802472 0.24183746 0.22682217
0.68914671 0.24250716 0.52925370
0.67018366 0.33423674 0.91577712
0.70991194 0.39348542 0.83828387
0.95784604 0.83224379 0.91652314
0.77117059 0.79153805 0.24515728
0.67968862 0.61467647 0.67699113
0.97687094 0.74163150 0.88873560
0.08268397 0.07191433 0.89040096
0.07210127 0.13605904 0.11517136
0.12446239 0.31896463 0.12153827
0.22935179 0.15606926 0.11300327
0.13613971 0.09882541 0.29334824
0.27323192 0.13118932 0.42301837
0.12674165 0.25605524 0.41571091
0.26319620 0.24316925 0.27320738
0.07847742 0.17925647 0.61961583
0.26210242 0.09277037 0.61209839
0.98221551 0.22321016 0.80248472
0.38010710 0.30276147 0.42015097
0.98422478 0.05017574 0.71436494
0.26550926 0.06964757 0.92015240
0.14757483 0.21015658 0.97747149
0.20223523 0.19240733 0.77403996
0.07643936 0.51746632 0.97142695
0.19984441 0.46957887 0.08761836
0.08187970 0.62068792 0.14407071
0.25625752 0.63799749 0.05602718
0.06253804 0.38727055 0.56152486
0.19588628 0.42948743 0.41661466
0.05753789 0.55299189 0.40811237
0.21556164 0.56430490 0.26403526
0.05797329 0.44238304 0.75117801
0.23476135 0.28831894 0.57655140
0.17702014 0.39294359 0.89483081
0.22559932 0.60979230 0.46443795
0.35980366 0.40476157 0.89159130
0.22685117 0.55403816 0.84703093
0.91298068 0.68936169 0.94623414
0.28447286 0.46092715 0.70892044
0.18073346 0.89678265 0.98276955
0.28110494 0.82403784 0.15238924
0.03753651 0.98358782 0.08989074
0.25477584 0.98782319 0.11735903
0.11456667 0.79637075 0.14009140
0.12406220 0.93487406 0.24032335
0.45740923 0.86809512 0.16639149
0.02616282 0.70912693 0.50146744
0.00721384 0.88709421 0.62162555
0.07805223 0.87762351 0.43404937
0.09435441 0.74027752 0.68588000
0.20330630 0.91218172 0.79906777
0.52416316 0.18962868 0.02976244
0.64224101 0.12940129 0.15358939
0.54999624 0.44920273 0.23860762
0.61792185 0.32361898 0.11835668
0.46709930 0.01248677 0.27225856
0.61861990 0.09042664 0.34044306
0.44419177 0.17916265 0.27038370
0.58073520 0.26802171 0.28683896
0.44479845 0.07723042 0.45703459
0.54058542 0.05153129 0.66616555
0.39494405 0.19926393 0.58712042
0.59276634 0.19836923 0.55745491
0.48804734 0.18720903 0.79400175
0.53838115 0.03332388 0.87066613
0.65362358 0.21441629 0.74020275
0.47655049 0.39047790 0.03500083
0.42586010 0.53559110 0.15292810
0.41273339 0.70359289 0.16263837
0.60957959 0.66722002 0.89307484
0.39504402 0.35386067 0.21528666
0.58319879 0.41303372 0.42907058
0.54867236 0.63458610 0.28368550
0.41871811 0.37011681 0.61617632
0.60507246 0.39751372 0.63144323
0.49443669 0.52302278 0.57108935
0.62176507 0.60183604 0.44828079
0.51785156 0.37393087 0.79224990
0.51604694 0.52219603 0.92172182
0.44415860 0.52261634 0.75034384
0.61129003 0.57459577 0.72654215
0.58425307 0.63751409 0.09131363
0.34872626 0.79043891 -0.02349364
0.54923152 0.84588897 0.36603889
0.63560424 0.96285574 0.17270019
0.37224952 0.73057430 0.48713021
0.68036132 0.78829745 0.44631436
0.28687794 0.90877244 0.57318649
0.63935713 0.93722919 0.46767647
0.32155897 0.62562050 0.63357540
0.52566989 0.74862770 0.76374690
0.36832761 0.83107033 0.71098663
0.70586162 0.00328461 0.94588119
0.78696671 0.16055236 0.01830034
0.78954547 0.29721662 0.13180256
0.94486676 0.20840821 0.01716037
0.80749047 0.13707179 0.22426766
0.96415542 0.05016652 0.27803407
0.86690040 0.15983717 0.42372695
0.75561020 0.06507097 0.54458739
0.88077843 0.18499624 0.62600827
0.95251049 0.55278740 0.62060223
0.61353968 0.89476635 0.71506166
0.90500450 0.02484398 0.94162944
0.85519465 0.33289493 0.90884899
0.76308777 0.44458829 0.03929369
0.01456069 0.44149984 0.15426055
0.89512832 0.56942179 0.09238333
0.91613218 0.49392981 0.89214385
0.72535514 0.40023777 0.30470345
0.88390506 0.45447920 0.27729494
0.74799141 0.57611190 0.30401317
0.94313173 0.62144554 0.28166086
0.75641816 0.44090179 0.49452811
0.88111488 0.40826003 0.63373190
0.75631223 0.56933261 0.64517986
0.87354790 0.54364709 0.45108950
0.02697693 0.35387943 0.96179709
0.76826407 0.56782648 0.91777516
0.05245671 0.60467658 0.79191266
0.75814226 0.70904935 0.04158454
0.93184163 0.74768806 0.13634791
0.78581700 0.00246199 0.11082235
0.69970536 0.73500853 0.25792881
0.05014596 0.75180901 0.30791298
0.76482261 0.99549403 0.32835297
0.78147033 0.83522653 0.15845558
0.83006278 0.81076603 0.31676955
0.85922808 0.70373517 0.46881480
0.67718729 0.70409225 0.65446602
0.82326814 0.89861830 0.49619673
0.73954221 0.79472106 0.80521816
0.79155824 0.86493231 0.98204293
0.86693465 0.91603725 0.75798150
KC2P opt. all (VASP)
1
13.995110 0.049325 0.259947
0.052122 14.620575 -0.087372
0.215590 -0.073300 12.513811
Si C O
67 22 127
Direct configuration= 47
0.01820735 0.00082620 0.96203580
0.06556653 0.03975535 0.20989655
0.19405599 0.17917839 0.34716495
0.97482273 0.16030989 0.69402325
0.19086439 0.17975282 0.64579873
0.98244131 0.94001353 0.73563849
0.17683826 0.13376200 0.88185282
0.11455893 0.41207537 0.02050905
0.19103537 0.57232637 0.13438907
0.01976149 0.32764433 0.17860792
0.17213999 0.54001056 0.38445870
-0.00675943 0.44846791 0.64709031
0.26512999 0.43815754 0.83532914
0.95447998 0.27891685 0.91830032
0.09352485 0.51246004 0.84471069
0.87249755 0.58064749 0.96596210
0.19054359 0.88582847 0.11352512
0.03662098 0.72053743 0.18168098
0.12248410 0.84226294 0.31830902
0.96587544 0.63278954 0.42087654
0.06393410 0.81221054 0.53825344
0.08486823 0.70641472 0.81305385
0.29660887 0.07331889 0.04975616
0.58088145 0.21936935 0.14659006
0.44247282 0.90822578 0.28360227
0.50347120 0.09825037 0.34212149
0.34659728 0.11418367 0.51699573
0.56368223 0.16036373 0.68358837
0.25349394 0.86254597 0.69208699
0.49207726 0.13279217 0.91174287
0.46219960 0.42913505 0.15630001
0.49187742 0.62540654 0.17044490
0.37262637 0.26955733 0.29448249
0.53447662 0.52569631 0.44570601
0.14870744 0.34695603 0.48754558
0.49523419 0.44044208 0.66757695
0.36267767 0.29963508 0.54795882
0.47191372 0.42045306 0.91172834
0.27752294 0.69778484 0.94484068
0.64740509 0.69757557 0.00845736
0.38762678 0.79800746 0.10114613
0.30474492 0.82428215 0.48292083
0.33476968 0.62525266 0.50478736
0.33060982 0.57603385 0.74646459
0.41967151 0.78657749 0.82651483
0.69263557 0.93446202 0.05809918
0.85825663 0.20884852 0.11494539
0.70058669 0.05353615 0.23139023
0.90389465 0.14837659 0.30047954
0.75170462 0.98463200 0.45651606
0.79975731 0.17026704 0.53275190
0.52685531 -0.02958749 0.75960128
0.79997124 0.05450278 0.99383064
0.71899091 0.34376338 0.04945340
0.93921299 0.52713081 0.20003114
0.61654137 0.37139361 0.29422439
0.79374467 0.48058403 0.35867545
0.66514456 0.36201831 0.52186731
0.84552429 0.50735518 0.57688299
0.62989826 0.31790997 0.78820950
0.80775078 0.44309694 0.90844843
0.51306942 0.61144443 0.84198536
0.85407745 0.78157833 0.04981172
0.65687201 0.64068833 0.32794843
0.80613487 0.79667163 0.44859322
0.63610127 0.78831045 0.74410691
0.82857313 0.85301808 0.85464469
0.14651110 0.17244634 0.07358641
0.24505041 0.83756940 0.35661738
0.16120486 0.78984109 0.63215197
0.14922146 0.85889941 0.88960000
0.17675814 0.75755828 0.88159543
0.03763020 0.89572092 0.87391314
0.38666990 0.14056568 0.99090615
0.40842040 0.52813383 0.45378986
0.37981735 0.66424798 0.84401585
0.52857884 0.80806586 0.01415705
0.61127349 0.83820284 0.01647537
0.33854468 0.87451792 0.35596341
0.61952059 0.85944061 0.42347432
0.41515347 0.90993833 0.79657034
0.94773313 0.24240876 0.22626719
0.68826615 0.24284461 0.53021761
0.67069566 0.33382515 0.91497556
0.70920446 0.39353604 0.83810050
0.95634132 0.83132205 0.91327725
0.77078785 0.79142120 0.24467111
0.68028501 0.61468542 0.67715439
0.97612500 0.74142907 0.88797433
0.08290069 0.07159590 0.89006840
0.07243142 0.13648499 0.11565988
0.12469128 0.31900597 0.12167675
0.22989740 0.15634196 0.11330895
0.13615146 0.09930737 0.29354714
0.27331927 0.13123710 0.42278627
0.12663075 0.25595250 0.41547999
0.26320548 0.24387301 0.27313152
0.07808201 0.17920253 0.62027878
0.26190593 0.09301556 0.61194174
0.98165177 0.22316118 0.80237390
0.38007589 0.30333323 0.42024077
0.98420609 0.05006521 0.71438254
0.26502198 0.06994243 0.92073343
0.14845432 0.21017083 0.97710362
0.20249716 0.19290076 0.77409554
0.07610911 0.51720614 0.97204552
0.20009246 0.46959954 0.08699014
0.08182037 0.62060227 0.14413442
0.25620279 0.63856257 0.05600995
0.06169611 0.38744018 0.56079431
0.19570759 0.42963816 0.41660290
0.05772576 0.55341539 0.40837923
0.21536022 0.56395127 0.26346885
0.05860073 0.44167830 0.75109179
0.23477953 0.28814864 0.57646561
0.17746658 0.39169353 0.89557981
0.22606869 0.61002475 0.46361916
0.35940001 0.40623230 0.89279231
0.22709391 0.55281659 0.84834751
0.91306775 0.68829483 0.94523338
0.28517369 0.46082444 0.70964356
0.18078940 0.89742271 0.98238122
0.28159644 0.82367925 0.15159154
0.03749838 0.98405438 0.08990907
0.25505720 0.98762360 0.11756232
0.11476063 0.79670044 0.13769850
0.12345817 0.93526551 0.24000606
0.45801533 0.86805741 0.16504366
0.02537011 0.70941661 0.50090813
0.00671021 0.88577641 0.62269018
0.07814232 0.87872393 0.43378825
0.09537770 0.73829927 0.68696922
0.20201970 0.91234688 0.79824991
0.52459291 0.18963296 0.02970482
0.64277095 0.12973758 0.15366926
0.55062052 0.44918487 0.23812502
0.61867899 0.32373503 0.11868902
0.46595532 0.01260531 0.27288367
0.61812248 0.09037038 0.34054696
0.44370461 0.17900545 0.27141233
0.58065969 0.26767128 0.28658986
0.44438044 0.07672733 0.45730339
0.54087726 0.05172190 0.66612657
0.39506044 0.19895698 0.58654288
0.59331888 0.19887391 0.55705533
0.48897630 0.18715089 0.79377907
0.53900189 0.03289971 0.87089708
0.65399166 0.21457437 0.73991927
0.47690724 0.39024631 0.03487246
0.42589527 0.53520023 0.15270992
0.41313455 0.70372682 0.16171811
0.60990250 0.66749566 0.89326712
0.39561369 0.35411796 0.21525294
0.58314633 0.41264176 0.42905681
0.54827599 0.63437003 0.28342899
0.41953826 0.36952397 0.61587022
0.60491977 0.39689639 0.63180004
0.49438266 0.52305302 0.57080001
0.62158830 0.60205671 0.44790502
0.51762799 0.37348740 0.79288856
0.51611533 0.52218294 0.92137240
0.44484431 0.52352709 0.74963401
0.61150140 0.57519881 0.72661274
0.58468559 0.63663954 0.09149775
0.34921639 0.79052296 -0.02372028
0.54826644 0.84631526 0.36674020
0.63579818 0.96301232 0.17348184
0.37137883 0.73129078 0.48696128
0.67921578 0.78856224 0.44564635
0.28781773 0.90825332 0.57351282
0.63878027 0.93698894 0.46717462
0.32019411 0.62579803 0.63360959
0.52610251 0.74848748 0.76335744
0.36791567 0.82962237 0.71198461
0.70590720 0.00274575 0.94628680
0.78694269 0.16080127 0.01847798
0.78955585 0.29768019 0.13124501
0.94469159 0.20878276 0.01687578
0.80744839 0.13729959 0.22443909
0.96415924 0.05090104 0.27810689
0.86736705 0.16047154 0.42399758
0.75543376 0.06451689 0.54432474
0.88052846 0.18454945 0.62664940
0.95276225 0.55250918 0.62015356
0.61411937 0.89497905 0.71563668
0.90468681 0.02523756 0.94139361
0.85495506 0.33298564 0.90756861
0.76311447 0.44475713 0.03876504
0.01449668 0.44177970 0.15448120
0.89481204 0.57027560 0.09263120
0.91586148 0.49446792 0.89304611
0.72539743 0.39948443 0.30485371
0.88408724 0.45511918 0.27786685
0.74712324 0.57593932 0.30396563
0.94356283 0.62216350 0.28176685
0.75663237 0.44121706 0.49411701
0.88174215 0.40859989 0.63382262
0.75594699 0.56932478 0.64465868
0.87316421 0.54384718 0.45088712
0.02663005 0.35419555 0.96194057
0.76813551 0.56800468 0.91746638
0.05362405 0.60355063 0.79059280
0.75849474 0.70872174 0.04145800
0.93255417 0.74802924 0.13527591
0.78626542 0.00230387 0.11151411
0.69883672 0.73437604 0.25770840
0.05105324 0.75194732 0.30718590
0.76446609 0.99570139 0.32897808
0.78125215 0.83453948 0.15822883
0.82947212 0.81078011 0.31688383
0.85872611 0.70397028 0.46894830
0.67756774 0.70356524 0.65531084
0.82241593 0.89845996 0.49625073
0.73928862 0.79499107 0.80597172
0.79140589 0.86531584 0.98239747
0.86629647 0.91645599 0.75765867
KC2P opt. all (VASP)
1
13.997910 0.044662 0.259694
0.047284 14.617780 -0.088009
0.215374 -0.073882 12.517044
Si C O
67 22 127
Direct configuration= 48
0.01799737 0.00126604 0.96226593
0.06562756 0.04035259 0.20963014
0.19427375 0.17968521 0.34705140
0.97479552 0.16041588 0.69431756
0.19064347 0.18016652 0.64649634
0.98195440 0.93977625 0.73572915
0.17704586 0.13382805 0.88148368
0.11471736 0.41170725 0.02083456
0.19086843 0.57227373 0.13396400
0.01975331 0.32784733 0.17865357
0.17210489 0.53988875 0.38460734
-0.00643929 0.44833131 0.64706939
0.26513734 0.43866020 0.83609171
0.95408692 0.27929071 0.91803994
0.09324794 0.51169169 0.84517360
0.87185698 0.58065442 0.96654302
0.19103653 0.88568401 0.11268192
0.03731738 0.72105723 0.18082487
0.12221550 0.84334866 0.31893397
0.96554770 0.63266876 0.42144810
0.06314444 0.81245186 0.53805746
0.08584938 0.70507769 0.81399148
0.29698903 0.07311588 0.04979403
0.58151263 0.21954362 0.14679501
0.44313258 0.90785334 0.28308211
0.50286844 0.09820758 0.34285151
0.34617115 0.11410198 0.51692464
0.56399659 0.16032034 0.68366538
0.25385386 0.86248310 0.69273270
0.49234212 0.13230414 0.91155726
0.46257010 0.42912589 0.15628690
0.49184783 0.62535043 0.16994076
0.37277737 0.26979073 0.29446315
0.53470665 0.52519911 0.44510741
0.14844603 0.34690241 0.48734699
0.49528263 0.44040302 0.66748076
0.36259245 0.29944657 0.54783591
0.47166149 0.42102924 0.91220498
0.27804012 0.69804165 0.94474275
0.64701429 0.69766463 0.00843670
0.38769946 0.79778357 0.10083784
0.30512972 0.82474567 0.48398292
0.33483481 0.62566948 0.50522631
0.33116130 0.57593593 0.74624403
0.41977230 0.78595621 0.82646819
0.69340320 0.93414301 0.05910187
0.85805171 0.20923794 0.11500296
0.70045233 0.05384902 0.23168992
0.90378813 0.14943091 0.30035837
0.75130167 0.98424176 0.45648923
0.80007855 0.17002098 0.53318713
0.52712833 -0.03007929 0.75989438
0.79985743 0.05443769 0.99455932
0.71903383 0.34401352 0.04897037
0.93926233 0.52782016 0.20060045
0.61627831 0.37089070 0.29388286
0.79326787 0.48053303 0.35840615
0.66570576 0.36199768 0.52218079
0.84510888 0.50749109 0.57718760
0.62910657 0.31735702 0.78764679
0.80733425 0.44355199 0.90798604
0.51368297 0.61115299 0.84109307
0.85378318 0.78086159 0.04922718
0.65624138 0.64044543 0.32775406
0.80466080 0.79654468 0.44846708
0.63659841 0.78848373 0.74541049
0.82878079 0.85354258 0.85474350
0.14799596 0.17272450 0.07389117
0.24651286 0.83772114 0.35644502
0.15986069 0.79045916 0.63256117
0.14890781 0.85898658 0.88936585
0.17715399 0.75762063 0.88238472
0.03641190 0.89553141 0.87237268
0.38732029 0.14121648 0.99069707
0.40856180 0.52874445 0.45475130
0.37995262 0.66362799 0.84449437
0.52847913 0.80767364 0.01424862
0.61209547 0.83876948 0.01743097
0.33781418 0.87297989 0.35575451
0.61864299 0.85965487 0.42353902
0.41543635 0.90982173 0.79743832
0.94744208 0.24299042 0.22602312
0.68726620 0.24287215 0.53115125
0.67133347 0.33337068 0.91511214
0.70940959 0.39430271 0.83814794
0.95557938 0.82990554 0.90981643
0.76957804 0.79080194 0.24456613
0.68055201 0.61480806 0.67746201
0.97525385 0.74175578 0.88776560
0.08320665 0.07148158 0.88983596
0.07314472 0.13702861 0.11589830
0.12475891 0.31940887 0.12149637
0.22974845 0.15677528 0.11342271
0.13609905 0.09973716 0.29376509
0.27315771 0.13142089 0.42234650
0.12647870 0.25598323 0.41542592
0.26313189 0.24460140 0.27319282
0.07788189 0.17921612 0.62100888
0.26138443 0.09329109 0.61183991
0.98112224 0.22324424 0.80239786
0.37991609 0.30405090 0.42028845
0.98409590 0.05006131 0.71424642
0.26444424 0.07039138 0.92117412
0.14921894 0.21011413 0.97670760
0.20253403 0.19304622 0.77443171
0.07575819 0.51674458 0.97233387
0.20038323 0.46926317 0.08657443
0.08170061 0.62047306 0.14418917
0.25618301 0.63926850 0.05575307
0.06094326 0.38740914 0.56002050
0.19544470 0.42964142 0.41681294
0.05774351 0.55405690 0.40850890
0.21503942 0.56350939 0.26311413
0.05920176 0.44055733 0.75103760
0.23479412 0.28813487 0.57627339
0.17774455 0.39022853 0.89614768
0.22674085 0.61031052 0.46260263
0.35899119 0.40746917 0.89392883
0.22705827 0.55178493 0.84938240
0.91323283 0.68713528 0.94394339
0.28578955 0.46085377 0.71051277
0.18074602 0.89841029 0.98126051
0.28183163 0.82356962 0.15095386
0.03732240 0.98460018 0.08970970
0.25543284 0.98765298 0.11755687
0.11471726 0.79713063 0.13497498
0.12284086 0.93575990 0.23923632
0.45832942 0.86859080 0.16446069
0.02465034 0.70993571 0.50029293
0.00609534 0.88446424 0.62361552
0.07785495 0.87982135 0.43424180
0.09658365 0.73673743 0.68723272
0.20097855 0.91261748 0.79729966
0.52507200 0.18961847 0.02968069
0.64351420 0.13004769 0.15376234
0.55138305 0.44899372 0.23770223
0.61923779 0.32376487 0.11919640
0.46482898 0.01251517 0.27324982
0.61768024 0.09028789 0.34070064
0.44309869 0.17873367 0.27251271
0.58059400 0.26694027 0.28592649
0.44406926 0.07611382 0.45786443
0.54126984 0.05164029 0.66614663
0.39496422 0.19883048 0.58606339
0.59419171 0.19942251 0.55687047
0.48975563 0.18699484 0.79349039
0.53965784 0.03225427 0.87126239
0.65437213 0.21480003 0.73949544
0.47731140 0.38966063 0.03486184
0.42592797 0.53472540 0.15260690
0.41342474 0.70364269 0.16092532
0.60980752 0.66754647 0.89301521
0.39601603 0.35399575 0.21550330
0.58324339 0.41219552 0.42910088
0.54785074 0.63412967 0.28336529
0.42026038 0.36914622 0.61591987
0.60476955 0.39627493 0.63219230
0.49453906 0.52297248 0.57043586
0.62150121 0.60213680 0.44779857
0.51726596 0.37308834 0.79335722
0.51650290 0.52235359 0.92114103
0.44545759 0.52444461 0.74881587
0.61182413 0.57579966 0.72680145
0.58549102 0.63575469 0.09131096
0.34970337 0.79057468 -0.02429089
0.54697093 0.84658396 0.36705161
0.63611991 0.96298799 0.17435958
0.37044200 0.73188292 0.48713635
0.67821978 0.78873786 0.44506190
0.28843283 0.90776304 0.57408287
0.63814123 0.93701998 0.46699177
0.31876142 0.62582556 0.63433572
0.52663477 0.74811404 0.76309505
0.36764118 0.82808282 0.71279541
0.70588908 0.00230687 0.94652323
0.78665095 0.16067215 0.01835927
0.79014812 0.29791947 0.13079382
0.94479439 0.20908249 0.01664532
0.80708796 0.13734613 0.22458230
0.96422152 0.05168142 0.27819538
0.86802379 0.16125320 0.42426807
0.75535636 0.06418607 0.54426517
0.88023861 0.18416182 0.62723118
0.95274630 0.55216402 0.61952999
0.61469111 0.89543438 0.71626356
0.90447781 0.02563216 0.94127463
0.85498953 0.33314667 0.90614721
0.76328457 0.44485206 0.03823321
0.01439570 0.44196003 0.15500857
0.89460841 0.57078203 0.09323180
0.91577883 0.49499014 0.89373228
0.72551663 0.39870031 0.30503526
0.88420377 0.45562083 0.27859214
0.74667995 0.57500927 0.30403965
0.94424097 0.62271833 0.28219835
0.75681149 0.44137194 0.49357466
0.88229436 0.40881264 0.63390440
0.75602882 0.56918343 0.64391434
0.87267025 0.54357224 0.45083171
0.02637724 0.35448012 0.96244987
0.76813833 0.56820881 0.91697475
0.05513373 0.60217462 0.78957730
0.75857965 0.70793615 0.04111645
0.93322497 0.74870414 0.13404133
0.78684089 0.00194306 0.11225869
0.69845490 0.73435323 0.25716238
0.05205729 0.75225596 0.30627713
0.76420933 0.99602826 0.32946176
0.78120999 0.83401380 0.15805471
0.82897801 0.81081786 0.31722465
0.85810313 0.70431590 0.46914971
0.67809116 0.70315650 0.65614972
0.82137195 0.89830763 0.49626391
0.73909993 0.79522078 0.80692067
0.79139812 0.86597629 0.98281794
0.86551943 0.91707057 0.75747318
KC2P opt. all (VASP)
1
14.000446 0.040439 0.259465
0.042904 14.615249 -0.088587
0.215178 -0.074410 12.519972
Si C O
67 22 127
Direct configuration= 49
0.01780742 0.00166430 0.96247425
0.06568299 0.04089346 0.20938902
0.19447103 0.18014423 0.34694864
0.97477093 0.16051187 0.69458397
0.19044363 0.18054113 0.64712781
0.98151356 0.93956124 0.73581119
0.17723381 0.13388790 0.88114955
0.11486066 0.41137395 0.02112919
0.19071728 0.57222601 0.13357924
0.01974596 0.32803116 0.17869491
0.17207308 0.53977843 0.38474188
-0.00614953 0.44820770 0.64705046
0.26514418 0.43911543 0.83678198
0.95373122 0.27962915 0.91780425
0.09299704 0.51099582 0.84559257
0.87127714 0.58066052 0.96706884
0.19148268 0.88555331 0.11191868
0.03794792 0.72152812 0.18004998
0.12197270 0.84433181 0.31949970
0.96525100 0.63255930 0.42196545
0.06242970 0.81267015 0.53788007
0.08673714 0.70386722 0.81484016
0.29733309 0.07293215 0.04982831
0.58208405 0.21970163 0.14698055
0.44372969 0.90751624 0.28261127
0.50232280 0.09816868 0.34351229
0.34578539 0.11402788 0.51686027
0.56428115 0.16028115 0.68373509
0.25417967 0.86242630 0.69331719
0.49258172 0.13186225 0.91138924
0.46290549 0.42911770 0.15627505
0.49182102 0.62529959 0.16948442
0.37291412 0.27000214 0.29444566
0.53491471 0.52474890 0.44456555
0.14820937 0.34685376 0.48716722
0.49532646 0.44036765 0.66739370
0.36251524 0.29927583 0.54772464
0.47143336 0.42155096 0.91263643
0.27850835 0.69827435 0.94465413
0.64666056 0.69774517 0.00841799
0.38776517 0.79758083 0.10055877
0.30547821 0.82516558 0.48494432
0.33489390 0.62604698 0.50562365
0.33166047 0.57584741 0.74604439
0.41986334 0.78539362 0.82642595
0.69409801 0.93385438 0.06000949
0.85786633 0.20959053 0.11505509
0.70033080 0.05413231 0.23196121
0.90369203 0.15038564 0.30024874
0.75093679 0.98388824 0.45646492
0.80036928 0.16979825 0.53358108
0.52737533 -0.03052457 0.76015967
0.79975440 0.05437874 0.99521889
0.71907276 0.34424004 0.04853315
0.93930722 0.52844445 0.20111581
0.61604003 0.37043518 0.29357369
0.79283625 0.48048670 0.35816237
0.66621377 0.36197917 0.52246455
0.84473288 0.50761406 0.57746331
0.62838974 0.31685603 0.78713741
0.80695733 0.44396394 0.90756751
0.51423826 0.61088920 0.84028540
0.85351656 0.78021241 0.04869804
0.65567044 0.64022527 0.32757810
0.80332641 0.79642928 0.44835287
0.63704850 0.78864084 0.74659048
0.82896893 0.85401762 0.85483297
0.14934017 0.17297683 0.07416707
0.24783674 0.83785898 0.35628904
0.15864412 0.79101849 0.63293156
0.14862390 0.85906542 0.88915390
0.17751236 0.75767724 0.88309918
0.03530898 0.89535939 0.87097827
0.38790922 0.14180600 0.99050787
0.40869002 0.52929749 0.45562160
0.38007488 0.66306660 0.84492749
0.52838874 0.80731843 0.01433148
0.61283973 0.83928290 0.01829599
0.33715242 0.87158687 0.35556534
0.61784863 0.85984866 0.42359758
0.41569241 0.90971625 0.79822400
0.94717880 0.24351706 0.22580221
0.68636104 0.24289683 0.53199634
0.67191069 0.33295932 0.91523577
0.70959552 0.39499706 0.83819092
0.95488915 0.82862244 0.90668371
0.76848270 0.79024079 0.24447105
0.68079376 0.61491920 0.67774046
0.97446536 0.74205138 0.88757665
0.08348358 0.07137814 0.88962557
0.07379059 0.13752112 0.11611415
0.12482024 0.31977374 0.12133312
0.22961375 0.15716764 0.11352568
0.13605175 0.10012636 0.29396239
0.27301151 0.13158726 0.42194843
0.12634107 0.25601101 0.41537697
0.26306550 0.24526099 0.27324833
0.07770076 0.17922839 0.62166973
0.26091244 0.09354046 0.61174773
0.98064292 0.22331930 0.80241955
0.37977165 0.30470076 0.42033163
0.98399614 0.05005774 0.71412320
0.26392141 0.07079779 0.92157302
0.14991108 0.21006299 0.97634914
0.20256745 0.19317797 0.77473601
0.07544040 0.51632651 0.97259484
0.20064632 0.46895862 0.08619814
0.08159217 0.62035603 0.14423872
0.25616532 0.63990775 0.05552058
0.06026174 0.38738078 0.55932005
0.19520672 0.42964430 0.41700305
0.05775977 0.55463783 0.40862630
0.21474887 0.56310912 0.26279302
0.05974548 0.43954237 0.75098852
0.23480732 0.28812240 0.57609939
0.17799572 0.38890197 0.89666165
0.22734938 0.61056947 0.46168251
0.35862153 0.40858917 0.89495761
0.22702571 0.55085071 0.85031910
0.91338187 0.68608521 0.94277568
0.28634706 0.46088055 0.71129957
0.18070705 0.89930456 0.98024612
0.28204450 0.82347040 0.15037664
0.03716326 0.98509438 0.08952924
0.25577288 0.98767970 0.11755195
0.11467808 0.79752009 0.13250974
0.12228219 0.93620741 0.23853958
0.45861390 0.86907390 0.16393303
0.02399895 0.71040558 0.49973608
0.00553836 0.88327581 0.62445304
0.07759517 0.88081508 0.43465237
0.09767482 0.73532342 0.68747119
0.20003614 0.91286220 0.79643951
0.52550568 0.18960548 0.02965885
0.64418710 0.13032875 0.15384662
0.55207324 0.44882081 0.23731955
0.61974366 0.32379207 0.11965568
0.46380937 0.01243322 0.27358122
0.61727989 0.09021307 0.34083974
0.44255013 0.17848741 0.27350872
0.58053430 0.26627825 0.28532599
0.44378740 0.07555817 0.45837223
0.54162519 0.05156650 0.66616480
0.39487707 0.19871589 0.58562937
0.59498199 0.19991956 0.55670318
0.49046103 0.18685375 0.79322911
0.54025143 0.03166998 0.87159306
0.65471660 0.21500448 0.73911182
0.47767708 0.38913037 0.03485222
0.42595742 0.53429541 0.15251362
0.41368739 0.70356657 0.16020772
0.60972156 0.66759244 0.89278718
0.39638021 0.35388521 0.21572993
0.58333111 0.41179145 0.42914075
0.54746571 0.63391188 0.28330762
0.42091395 0.36880435 0.61596481
0.60463337 0.39571212 0.63254733
0.49468060 0.52289959 0.57010625
0.62142240 0.60220929 0.44770222
0.51693812 0.37272687 0.79378141
0.51685379 0.52250823 0.92093161
0.44601302 0.52527564 0.74807536
0.61211647 0.57634388 0.72697230
0.58621984 0.63495360 0.09114186
0.35014421 0.79062163 -0.02480738
0.54579829 0.84682693 0.36733346
0.63641115 0.96296607 0.17515409
0.36959415 0.73241887 0.48729482
0.67731821 0.78889658 0.44453286
0.28898950 0.90731926 0.57459886
0.63756277 0.93704791 0.46682624
0.31746453 0.62585010 0.63499295
0.52711647 0.74777600 0.76285755
0.36739224 0.82668859 0.71352925
0.70587254 0.00190943 0.94673723
0.78638682 0.16055513 0.01825181
0.79068433 0.29813631 0.13038544
0.94488753 0.20935394 0.01643673
0.80676169 0.13738817 0.22471192
0.96427813 0.05238814 0.27827552
0.86861854 0.16196126 0.42451296
0.75528619 0.06388645 0.54421123
0.87997612 0.18381073 0.62775777
0.95273174 0.55185142 0.61896553
0.61520882 0.89584691 0.71683103
0.90428874 0.02598944 0.94116694
0.85502076 0.33329245 0.90486060
0.76343858 0.44493807 0.03775183
0.01430436 0.44212332 0.15548594
0.89442425 0.57124061 0.09377546
0.91570418 0.49546306 0.89435340
0.72562429 0.39799027 0.30519956
0.88430943 0.45607518 0.27924867
0.74627839 0.57416690 0.30410661
0.94485502 0.62322099 0.28258897
0.75697367 0.44151222 0.49308375
0.88279430 0.40900546 0.63397844
0.75610283 0.56905541 0.64324058
0.87222302 0.54332312 0.45078154
0.02614848 0.35473777 0.96291089
0.76814094 0.56839365 0.91652974
0.05649988 0.60092894 0.78865807
0.75865625 0.70722474 0.04080726
0.93383238 0.74931547 0.13292386
0.78736173 0.00161651 0.11293266
0.69810926 0.73433245 0.25666812
0.05296626 0.75253572 0.30545456
0.76397702 0.99632421 0.32989958
0.78117166 0.83353774 0.15789708
0.82853075 0.81085192 0.31753314
0.85753931 0.70462871 0.46933202
0.67856486 0.70278653 0.65690905
0.82042687 0.89816938 0.49627580
0.73892922 0.79542878 0.80777963
0.79139131 0.86657439 0.98319857
0.86481623 0.91762690 0.75730529
KC2P opt. all (VASP)
1
14.001479 0.032647 0.257800
0.034819 14.619940 -0.091271
0.213789 -0.076860 12.518070
Si C O
67 22 127
Direct configuration= 50
0.01737118 0.00149481 0.96188862
0.06562511 0.04195319 0.20916077
0.19466557 0.18061911 0.34678365
0.97488136 0.16026924 0.69488628
0.19012488 0.18101834 0.64768646
0.98091758 0.93962480 0.73572674
0.17724736 0.13408636 0.88106292
0.11513140 0.41097716 0.02140581
0.19073732 0.57234468 0.13312942
0.01979690 0.32853358 0.17865958
0.17195186 0.53983006 0.38453334
-0.00559467 0.44806569 0.64704861
0.26507916 0.43938885 0.83791687
0.95341206 0.28002249 0.91742505
0.09262238 0.50971129 0.84613738
0.87070079 0.58073180 0.96810108
0.19202613 0.88527276 0.11065207
0.03901595 0.72233715 0.17867667
0.12160577 0.84564805 0.32047254
0.96478789 0.63235132 0.42251295
0.06144885 0.81290336 0.53752036
0.08733045 0.70274685 0.81596600
0.29757905 0.07276317 0.04962699
0.58273812 0.21994860 0.14727734
0.44457169 0.90683924 0.28244228
0.50151536 0.09776762 0.34395756
0.34527004 0.11396934 0.51686168
0.56483711 0.16039594 0.68363501
0.25426502 0.86199930 0.69417502
0.49332068 0.13127120 0.91080865
0.46338508 0.42886673 0.15593345
0.49211623 0.62515902 0.16874499
0.37296997 0.27030098 0.29479281
0.53514969 0.52418257 0.44399968
0.14776320 0.34693224 0.48698378
0.49546289 0.44029910 0.66715964
0.36237629 0.29908010 0.54756966
0.47123767 0.42232521 0.91329036
0.27899060 0.69840516 0.94443149
0.64653919 0.69799655 0.00825697
0.38845365 0.79758439 0.10008312
0.30556850 0.82596571 0.48478458
0.33466211 0.62606373 0.50629165
0.33219403 0.57548698 0.74585119
0.42010527 0.78501867 0.82639278
0.69473989 0.93360678 0.06122273
0.85791509 0.21000614 0.11490956
0.70027113 0.05438492 0.23250805
0.90353820 0.15112186 0.30021962
0.75047110 0.98349950 0.45643277
0.80015387 0.16958639 0.53383545
0.52765089 -0.03061601 0.75997551
0.79979255 0.05460760 0.99606369
0.71923383 0.34423830 0.04788368
0.93935468 0.52946700 0.20127483
0.61615546 0.37006646 0.29336774
0.79240985 0.48031803 0.35808744
0.66698000 0.36303301 0.52266000
0.84461374 0.50755635 0.57777486
0.62789219 0.31682498 0.78733405
0.80650400 0.44452388 0.90699279
0.51481724 0.61091766 0.83922679
0.85250642 0.77917003 0.04831127
0.65491570 0.63981835 0.32727921
0.80193239 0.79627013 0.44817236
0.63744097 0.78869497 0.74777488
0.82878566 0.85503684 0.85461085
0.14930253 0.17330669 0.07406131
0.24941834 0.83780896 0.35659719
0.15740301 0.79113829 0.63339814
0.14839028 0.85868771 0.88877007
0.17794622 0.75775555 0.88395929
0.03369718 0.89517618 0.86981800
0.38839601 0.14243093 0.99053085
0.40889273 0.52994409 0.45670653
0.38029029 0.66218460 0.84572272
0.53030843 0.80742260 0.01430301
0.61207422 0.83891208 0.01922729
0.33676731 0.87025012 0.35523116
0.61684944 0.85998627 0.42378227
0.41579761 0.90961767 0.79973662
0.94682657 0.24415760 0.22585606
0.68625350 0.24258742 0.53268441
0.67247055 0.33272277 0.91483255
0.70920147 0.39515961 0.83807034
0.95405108 0.82942650 0.90346527
0.76808239 0.79015545 0.24492240
0.68117602 0.61504254 0.67797040
0.97519745 0.73959809 0.88636246
0.08375795 0.07130949 0.88944675
0.07519502 0.13830803 0.11589620
0.12468522 0.32047103 0.12096063
0.23084542 0.15730336 0.11403401
0.13604799 0.10054972 0.29420235
0.27290892 0.13182384 0.42155611
0.12613825 0.25615284 0.41547623
0.26301061 0.24613851 0.27336810
0.07783732 0.17940779 0.62243944
0.26002153 0.09392140 0.61168235
0.98019320 0.22354376 0.80259445
0.37949300 0.30558721 0.42021714
0.98382340 0.04990539 0.71383714
0.26374080 0.07115529 0.92215814
0.15069684 0.20995874 0.97638545
0.20254501 0.19319059 0.77511682
0.07515317 0.51569522 0.97267952
0.20110844 0.46870154 0.08608664
0.08139613 0.62031394 0.14422456
0.25600658 0.64047177 0.05545063
0.05976768 0.38705101 0.55831468
0.19490526 0.42959319 0.41738794
0.05779677 0.55541219 0.40873997
0.21425250 0.56251435 0.26266363
0.06024085 0.43799940 0.75089309
0.23476828 0.28825998 0.57588872
0.17848776 0.38741772 0.89683831
0.22823667 0.61091603 0.46044281
0.35874476 0.40970443 0.89634657
0.22657858 0.55024368 0.85128977
0.91332639 0.68524657 0.94143998
0.28713803 0.46101721 0.71211873
0.18057599 0.90082720 0.97871745
0.28205737 0.82358352 0.14990342
0.03680594 0.98575506 0.08911226
0.25628576 0.98786157 0.11738424
0.11433147 0.79793887 0.12922926
0.12179634 0.93643321 0.23757609
0.45850561 0.86980571 0.16350150
0.02332984 0.71126373 0.49905887
0.00454589 0.88195883 0.62533161
0.07696266 0.88189617 0.43574880
0.09915437 0.73405341 0.68706682
0.19908842 0.91333912 0.79538375
0.52596589 0.18948187 0.02963804
0.64503804 0.13061803 0.15389370
0.55279280 0.44861718 0.23686751
0.62026722 0.32391217 0.12022728
0.46269200 0.01244879 0.27389862
0.61659773 0.09012210 0.34105848
0.44168531 0.17816336 0.27481033
0.58038959 0.26525169 0.28434951
0.44345167 0.07476778 0.45934789
0.54215640 0.05121240 0.66636692
0.39463433 0.19871520 0.58524292
0.59544306 0.20010057 0.55705035
0.49105053 0.18652895 0.79317070
0.54082094 0.03105595 0.87222608
0.65518934 0.21497254 0.73837634
0.47817115 0.38830916 0.03512349
0.42605809 0.53409678 0.15251342
0.41391766 0.70320199 0.15956737
0.60941660 0.66756041 0.89236659
0.39687551 0.35369644 0.21599380
0.58346951 0.41135217 0.42910707
0.54685403 0.63367809 0.28320420
0.42124646 0.36829401 0.61610302
0.60450565 0.39514880 0.63297719
0.49514340 0.52267754 0.56956925
0.62135784 0.60215392 0.44780262
0.51618210 0.37256090 0.79424249
0.51759685 0.52281670 0.92079849
0.44685901 0.52605664 0.74713472
0.61231654 0.57647271 0.72750839
0.58702473 0.63389163 0.09101328
0.35078274 0.79077525 -0.02546602
0.54414696 0.84697744 0.36732361
0.63687725 0.96278560 0.17614700
0.36901080 0.73243143 0.48801740
0.67616551 0.78888752 0.44396660
0.28943126 0.90732207 0.57578470
0.63670393 0.93739851 0.46695384
0.31588773 0.62594215 0.63565294
0.52764180 0.74718202 0.76268292
0.36697371 0.82489986 0.71388592
0.70595288 0.00158934 0.94726370
0.78591603 0.16027325 0.01805677
0.79130161 0.29873755 0.12973287
0.94499307 0.20957194 0.01636347
0.80617307 0.13738282 0.22496278
0.96443799 0.05335791 0.27828184
0.86932761 0.16296306 0.42500253
0.75532744 0.06382070 0.54428970
0.87967596 0.18346561 0.62839363
0.95266502 0.55168692 0.61822904
0.61606610 0.89612250 0.71757373
0.90416180 0.02639007 0.94122659
0.85510237 0.33379597 0.90317152
0.76376033 0.44511357 0.03730649
0.01411723 0.44241540 0.15642513
0.89422855 0.57151930 0.09472474
0.91575350 0.49580653 0.89479613
0.72552360 0.39698796 0.30533619
0.88444348 0.45656638 0.27993385
0.74550581 0.57328381 0.30407179
0.94561671 0.62373267 0.28334445
0.75687844 0.44130993 0.49270554
0.88289365 0.40895890 0.63407924
0.75623863 0.56890221 0.64252542
0.87177649 0.54293288 0.45096691
0.02572201 0.35485703 0.96365858
0.76797998 0.56858734 0.91576894
0.05825721 0.59984407 0.78779440
0.75843347 0.70606576 0.04021401
0.93451735 0.75033530 0.13137682
0.78804425 0.00113651 0.11363694
0.69734489 0.73408101 0.25606128
0.05433658 0.75337747 0.30425798
0.76375105 0.99679949 0.33008878
0.78114114 0.83294230 0.15796954
0.82725230 0.81062254 0.31720762
0.85659786 0.70506551 0.46967797
0.67940442 0.70314581 0.65777168
0.81913970 0.89779364 0.49636251
0.73913028 0.79564294 0.80918646
0.79205627 0.86714905 0.98367452
0.86382706 0.91848146 0.75725929
KC2P opt. all (VASP)
1
14.002006 0.028675 0.256951
0.030699 14.622331 -0.092639
0.213081 -0.078109 12.517100
Si C O
67 22 127
Direct configuration= 51
0.01714876 0.00140827 0.96159002
0.06559591 0.04249316 0.20904451
0.19476485 0.18086113 0.34669961
0.97493758 0.16014566 0.69504038
0.18996258 0.18126147 0.64797128
0.98061383 0.93965702 0.73568365
0.17725433 0.13418749 0.88101878
0.11526929 0.41077507 0.02154681
0.19074755 0.57240512 0.13290012
0.01982301 0.32878960 0.17864162
0.17189008 0.53985632 0.38442702
-0.00531191 0.44799349 0.64704769
0.26504616 0.43952826 0.83849547
0.95324948 0.28022280 0.91723174
0.09243106 0.50905669 0.84641497
0.87040711 0.58076806 0.96862729
0.19230297 0.88512984 0.11000635
0.03956048 0.72274958 0.17797671
0.12141919 0.84631874 0.32096860
0.96455181 0.63224526 0.42279202
0.06094898 0.81302190 0.53733693
0.08763258 0.70217621 0.81653988
0.29770436 0.07267711 0.04952436
0.58307157 0.22007465 0.14742872
0.44500065 0.90649448 0.28235612
0.50110372 0.09756307 0.34418447
0.34500735 0.11393937 0.51686236
0.56512051 0.16045457 0.68358404
0.25430844 0.86178181 0.69461230
0.49369712 0.13097017 0.91051266
0.46362943 0.42873895 0.15575931
0.49226662 0.62508740 0.16836803
0.37299855 0.27045330 0.29496983
0.53526926 0.52389400 0.44371116
0.14753580 0.34697209 0.48689023
0.49553240 0.44026419 0.66704033
0.36230540 0.29898031 0.54749063
0.47113819 0.42271974 0.91362380
0.27923643 0.69847192 0.94431803
0.64647739 0.69812460 0.00817489
0.38880454 0.79758635 0.09984067
0.30561474 0.82637344 0.48470322
0.33454401 0.62607226 0.50663219
0.33246586 0.57530344 0.74575269
0.42022847 0.78482767 0.82637585
0.69506704 0.93348090 0.06184127
0.85794006 0.21021793 0.11483542
0.70024082 0.05451367 0.23278685
0.90346001 0.15149697 0.30020484
0.75023363 0.98330128 0.45641630
0.80004403 0.16947840 0.53396509
0.52779131 -0.03066254 0.75988163
0.79981211 0.05472430 0.99649440
0.71931589 0.34423741 0.04755259
0.93937917 0.52998808 0.20135601
0.61621418 0.36987858 0.29326272
0.79219247 0.48023196 0.35804920
0.66737085 0.36357024 0.52275981
0.84455301 0.50752694 0.57793367
0.62763860 0.31680903 0.78743425
0.80627307 0.44480904 0.90669983
0.51511229 0.61093222 0.83868715
0.85199124 0.77863856 0.04811392
0.65453088 0.63961076 0.32712674
0.80122182 0.79618863 0.44808022
0.63764108 0.78872276 0.74837872
0.82869254 0.85555612 0.85449770
0.14928344 0.17347476 0.07400742
0.25022446 0.83778393 0.35675439
0.15677049 0.79119904 0.63363593
0.14827108 0.85849514 0.88857434
0.17816741 0.75779564 0.88439781
0.03287555 0.89508229 0.86922636
0.38864430 0.14274950 0.99054267
0.40899629 0.53027372 0.45725971
0.38039987 0.66173530 0.84612805
0.53128689 0.80747620 0.01428864
0.61168400 0.83872299 0.01970198
0.33657061 0.86956882 0.35506063
0.61634022 0.86005613 0.42387638
0.41585127 0.90956759 0.80050776
0.94664724 0.24448390 0.22588356
0.68619863 0.24242979 0.53303515
0.67275582 0.33260235 0.91462700
0.70900067 0.39524233 0.83800886
0.95362400 0.82983571 0.90182452
0.76787836 0.79011189 0.24515247
0.68137090 0.61510551 0.67808766
0.97556981 0.73834807 0.88574326
0.08389777 0.07127457 0.88935559
0.07591106 0.13870937 0.11578527
0.12461659 0.32082628 0.12077080
0.23147325 0.15737289 0.11429326
0.13604621 0.10076547 0.29432473
0.27285668 0.13194434 0.42135613
0.12603493 0.25622506 0.41552684
0.26298289 0.24658566 0.27342924
0.07790702 0.17949931 0.62283186
0.25956756 0.09411526 0.61164899
0.97996406 0.22365803 0.80268361
0.37935123 0.30603883 0.42015884
0.98373529 0.04982768 0.71369128
0.26364888 0.07133747 0.92245646
0.15109731 0.20990583 0.97640401
0.20253360 0.19319704 0.77531096
0.07500659 0.51537346 0.97272260
0.20134390 0.46857066 0.08602981
0.08129619 0.62029244 0.14421732
0.25592583 0.64075913 0.05541501
0.05951571 0.38688274 0.55780207
0.19475162 0.42956710 0.41758413
0.05781586 0.55580680 0.40879801
0.21399932 0.56221112 0.26259756
0.06049288 0.43721329 0.75084432
0.23474841 0.28833006 0.57578132
0.17873812 0.38666155 0.89692825
0.22868896 0.61109277 0.45981091
0.35880797 0.41027288 0.89705480
0.22635056 0.54993432 0.85178453
0.91329780 0.68481909 0.94075895
0.28754125 0.46108714 0.71253641
0.18050956 0.90160292 0.97793828
0.28206395 0.82364112 0.14966218
0.03662400 0.98609159 0.08889973
0.25654721 0.98795438 0.11729880
0.11415477 0.79815189 0.12755688
0.12154872 0.93654805 0.23708490
0.45845061 0.87017854 0.16328157
0.02298903 0.71170077 0.49871366
0.00403970 0.88128755 0.62577931
0.07664065 0.88244697 0.43630782
0.09990808 0.73340662 0.68686064
0.19860547 0.91358179 0.79484551
0.52620042 0.18941901 0.02962746
0.64547183 0.13076568 0.15391778
0.55315947 0.44851357 0.23663709
0.62053414 0.32397357 0.12051874
0.46212251 0.01245645 0.27406035
0.61625003 0.09007558 0.34116994
0.44124449 0.17799811 0.27547381
0.58031549 0.26472847 0.28385158
0.44328037 0.07436501 0.45984518
0.54242706 0.05103212 0.66646996
0.39451058 0.19871476 0.58504590
0.59567813 0.20019296 0.55722739
0.49135090 0.18636360 0.79314094
0.54111106 0.03074327 0.87254877
0.65543025 0.21495632 0.73800142
0.47842274 0.38789086 0.03526173
0.42610934 0.53399559 0.15251330
0.41403488 0.70301623 0.15924090
0.60926113 0.66754396 0.89215214
0.39712792 0.35360040 0.21612833
0.58353992 0.41112836 0.42908987
0.54654220 0.63355878 0.28315141
0.42141580 0.36803406 0.61617345
0.60444041 0.39486176 0.63319627
0.49537919 0.52256447 0.56929549
0.62132492 0.60212570 0.44785380
0.51579674 0.37247617 0.79447748
0.51797567 0.52297408 0.92073071
0.44729038 0.52645476 0.74665532
0.61241858 0.57653846 0.72778172
0.58743465 0.63335069 0.09094767
0.35110820 0.79085364 -0.02580173
0.54330535 0.84705369 0.36731848
0.63711482 0.96269385 0.17665321
0.36871351 0.73243774 0.48838573
0.67557796 0.78888254 0.44367783
0.28965648 0.90732373 0.57638927
0.63626630 0.93757694 0.46701887
0.31508412 0.62598868 0.63598931
0.52790937 0.74687948 0.76259388
0.36675989 0.82398830 0.71406754
0.70599376 0.00142630 0.94753208
0.78567599 0.16012947 0.01795727
0.79161637 0.29904403 0.12940030
0.94504692 0.20968305 0.01632614
0.80587307 0.13737996 0.22509062
0.96451976 0.05385212 0.27828517
0.86968933 0.16347378 0.42525226
0.75534845 0.06378721 0.54432970
0.87952290 0.18328973 0.62871774
0.95263093 0.55160301 0.61785355
0.61650316 0.89626323 0.71795245
0.90409722 0.02659420 0.94125703
0.85514403 0.33405242 0.90231048
0.76392436 0.44520305 0.03707949
0.01402199 0.44256426 0.15690394
0.89412894 0.57166134 0.09520870
0.91577876 0.49598161 0.89502187
0.72547199 0.39647721 0.30540573
0.88451199 0.45681678 0.28028321
0.74511177 0.57283360 0.30405389
0.94600512 0.62399367 0.28372971
0.75682982 0.44120679 0.49251270
0.88294427 0.40893521 0.63413064
0.75630776 0.56882411 0.64216083
0.87154880 0.54273392 0.45106134
0.02550471 0.35491775 0.96403974
0.76789795 0.56868592 0.91538109
0.05915254 0.59929167 0.78735411
0.75831956 0.70547508 0.03991144
0.93486669 0.75085502 0.13058829
0.78839202 0.00089216 0.11399598
0.69695520 0.73395263 0.25575183
0.05503520 0.75380667 0.30364814
0.76363602 0.99704164 0.33018527
0.78112542 0.83263888 0.15800642
0.82660061 0.81050528 0.31704155
0.85611815 0.70528786 0.46985431
0.67983248 0.70332918 0.65821155
0.81848353 0.89760184 0.49640659
0.73923289 0.79575224 0.80990371
0.79239538 0.86744210 0.98391726
0.86332314 0.91891663 0.75723586
KC2P opt. all (VASP)
1
14.006752 0.025298 0.255037
0.027257 14.625975 -0.096439
0.211509 -0.081443 12.514795
Si C O
67 22 127
Direct configuration= 52
0.01679250 0.00097263 0.96065414
0.06550683 0.04343373 0.20884664
0.19484339 0.18129095 0.34651871
0.97494847 0.15985543 0.69526268
0.18984404 0.18165045 0.64820892
0.97995613 0.93990368 0.73548295
0.17722934 0.13422649 0.88132691
0.11558480 0.41039910 0.02169244
0.19089471 0.57247020 0.13259034
0.01972626 0.32926377 0.17866699
0.17175474 0.53996520 0.38413808
-0.00494492 0.44784376 0.64689627
0.26500737 0.43960050 0.83952882
0.95303582 0.28048713 0.91702117
0.09212338 0.50780337 0.84659136
0.86998194 0.58067403 0.96946570
0.19265849 0.88503435 0.10868314
0.04054862 0.72364710 0.17654420
0.12152979 0.84762647 0.32191875
0.96411313 0.63197326 0.42315982
0.06014062 0.81324075 0.53723505
0.08816802 0.70143542 0.81714717
0.29795778 0.07289207 0.04924643
0.58356794 0.22007637 0.14755168
0.44556581 0.90597041 0.28278973
0.50035993 0.09709499 0.34442200
0.34450782 0.11386870 0.51693123
0.56560911 0.16040290 0.68339106
0.25435482 0.86119855 0.69523400
0.49431967 0.13050194 0.91018981
0.46396596 0.42842891 0.15550210
0.49266139 0.62481904 0.16766701
0.37295333 0.27058257 0.29542367
0.53529963 0.52345852 0.44329315
0.14724746 0.34700299 0.48669438
0.49564465 0.44014425 0.66679621
0.36214997 0.29896673 0.54734707
0.47122453 0.42331358 0.91422858
0.27961001 0.69843080 0.94412811
0.64619249 0.69817058 0.00783784
0.38956786 0.79777149 0.09938204
0.30567450 0.82692759 0.48449467
0.33428414 0.62595188 0.50732409
0.33279849 0.57485984 0.74576542
0.42048742 0.78468341 0.82632197
0.69548179 0.93330149 0.06272074
0.85820012 0.21049962 0.11461409
0.70021714 0.05479044 0.23334563
0.90326227 0.15193222 0.30029427
0.74981595 0.98330876 0.45652185
0.79971912 0.16941548 0.53401430
0.52797918 -0.03060461 0.75964606
0.79991818 0.05471052 0.99707516
0.71956144 0.34413076 0.04713975
0.93953880 0.53059352 0.20173323
0.61637683 0.36934192 0.29307226
0.79200999 0.47988518 0.35801639
0.66795189 0.36440193 0.52291239
0.84479881 0.50724295 0.57810905
0.62742071 0.31699149 0.78795392
0.80604951 0.44527799 0.90613841
0.51541303 0.61108116 0.83784888
0.85089356 0.77785297 0.04796545
0.65403447 0.63914945 0.32680734
0.80024998 0.79600693 0.44802195
0.63785955 0.78880838 0.74914471
0.82840088 0.85658503 0.85436652
0.14996095 0.17380283 0.07370304
0.24924590 0.83722748 0.35699290
0.15608897 0.79107359 0.63389973
0.14812416 0.85815310 0.88818147
0.17837705 0.75786183 0.88490903
0.03182278 0.89507730 0.86858723
0.38906497 0.14316464 0.99058885
0.40929915 0.53071704 0.45816102
0.38067247 0.66097435 0.84681394
0.53118999 0.80670776 0.01406362
0.61311342 0.83907426 0.02065652
0.33840494 0.86939265 0.35436858
0.61527851 0.86020262 0.42393930
0.41589897 0.90958359 0.80204147
0.94639859 0.24503912 0.22604743
0.68677204 0.24241123 0.53327353
0.67303189 0.33249978 0.91402516
0.70831689 0.39500898 0.83771027
0.95336525 0.82923135 0.89916408
0.76758806 0.79014340 0.24514083
0.68170183 0.61523574 0.67826652
0.97636967 0.73723003 0.88472373
0.08396297 0.07118277 0.88926416
0.07655138 0.13915791 0.11574006
0.12443044 0.32149055 0.12039694
0.23255626 0.15745039 0.11453431
0.13603171 0.10103510 0.29445266
0.27290347 0.13213233 0.42116175
0.12585993 0.25630443 0.41561767
0.26289800 0.24736798 0.27360870
0.07802543 0.17975627 0.62342045
0.25869921 0.09448972 0.61156723
0.97973480 0.22382429 0.80279073
0.37908315 0.30685352 0.42012330
0.98359965 0.04961430 0.71335091
0.26370874 0.07156085 0.92277713
0.15164300 0.20996161 0.97670268
0.20253174 0.19323571 0.77553753
0.07486415 0.51476368 0.97289219
0.20179314 0.46860976 0.08611654
0.08110304 0.62036502 0.14413302
0.25568698 0.64105518 0.05554683
0.05908959 0.38657947 0.55712545
0.19451919 0.42969188 0.41789493
0.05790565 0.55644493 0.40896513
0.21351118 0.56168941 0.26245633
0.06076637 0.43582977 0.75077351
0.23465979 0.28852708 0.57566979
0.17916738 0.38555808 0.89689445
0.22931184 0.61132377 0.45864811
0.35907556 0.41111576 0.89827195
0.22571267 0.54971991 0.85254492
0.91299214 0.68433840 0.93986954
0.28829830 0.46122772 0.71324846
0.18033619 0.90302526 0.97665479
0.28221211 0.82370928 0.14930718
0.03624068 0.98679539 0.08846187
0.25690091 0.98789148 0.11713033
0.11377048 0.79847616 0.12453497
0.12126265 0.93645082 0.23640891
0.45813733 0.87072598 0.16282028
0.02240856 0.71244295 0.49806607
0.00298198 0.88026484 0.62640807
0.07601595 0.88330736 0.43726095
0.10099274 0.73238398 0.68655359
0.19784670 0.91401749 0.79402915
0.52659737 0.18926381 0.02968114
0.64611639 0.13094115 0.15393050
0.55364625 0.44838490 0.23631392
0.62108545 0.32423779 0.12082114
0.46121064 0.01228249 0.27426595
0.61553567 0.08997592 0.34137652
0.44036686 0.17775182 0.27667700
0.58019937 0.26406836 0.28307027
0.44297178 0.07363760 0.46082785
0.54296126 0.05078300 0.66669194
0.39425061 0.19873832 0.58481281
0.59561407 0.20002307 0.55776927
0.49173381 0.18601913 0.79313403
0.54150503 0.03025307 0.87306584
0.65589771 0.21498515 0.73745659
0.47890196 0.38719225 0.03541229
0.42629206 0.53391725 0.15253842
0.41416621 0.70273815 0.15875074
0.60913149 0.66763469 0.89201579
0.39767651 0.35355596 0.21622236
0.58364209 0.41083727 0.42898115
0.54593851 0.63338834 0.28303260
0.42139924 0.36757387 0.61631691
0.60441232 0.39453311 0.63349519
0.49594644 0.52225319 0.56886728
0.62128750 0.60199780 0.44798862
0.51501591 0.37253474 0.79487205
0.51874698 0.52327897 0.92065003
0.44813093 0.52692971 0.74588305
0.61276139 0.57639605 0.72818924
0.58809789 0.63253117 0.09081422
0.35177022 0.79105324 -0.02623189
0.54210113 0.84715910 0.36732782
0.63751887 0.96244154 0.17749801
0.36843925 0.73226481 0.48930965
0.67444937 0.78885695 0.44324833
0.28990172 0.90758922 0.57753416
0.63536964 0.93779051 0.46717174
0.31377114 0.62609969 0.63638639
0.52820777 0.74630410 0.76249693
0.36623332 0.82241028 0.71404201
0.70617296 0.00122002 0.94830596
0.78528124 0.16015846 0.01791426
0.79204749 0.29975923 0.12868541
0.94504590 0.20984142 0.01627501
0.80540651 0.13742305 0.22542328
0.96468329 0.05469951 0.27821894
0.87018655 0.16435920 0.42578838
0.75541855 0.06370482 0.54433909
0.87932685 0.18302838 0.62926204
0.95272007 0.55157627 0.61733094
0.61737303 0.89619927 0.71862443
0.90395966 0.02693599 0.94140874
0.85520186 0.33468964 0.90084946
0.76422397 0.44536333 0.03677826
0.01383451 0.44301343 0.15786374
0.89384458 0.57189541 0.09587376
0.91580240 0.49621547 0.89529770
0.72548484 0.39565617 0.30553635
0.88463188 0.45732514 0.28064013
0.74416268 0.57235734 0.30389698
0.94649943 0.62441032 0.28447651
0.75665063 0.44092800 0.49241790
0.88275372 0.40879818 0.63423168
0.75619308 0.56883455 0.64178032
0.87127148 0.54252971 0.45135890
0.02507657 0.35491981 0.96470015
0.76774976 0.56878882 0.91468217
0.06066265 0.59852127 0.78677774
0.75809990 0.70445615 0.03934800
0.93540563 0.75174844 0.12923954
0.78896862 0.00052979 0.11446663
0.69615860 0.73357767 0.25535168
0.05630206 0.75483249 0.30247485
0.76350715 0.99741508 0.33027213
0.78105758 0.83210473 0.15808547
0.82552794 0.81029387 0.31705213
0.85519252 0.70560108 0.47019274
0.68073500 0.70387994 0.65891241
0.81736723 0.89712732 0.49651492
0.73945370 0.79581154 0.81123380
0.79329711 0.86764481 0.98444082
0.86246477 0.91994834 0.75702372
KC2P opt. all (VASP)
1
14.011931 0.021614 0.252948
0.023502 14.629950 -0.100585
0.209795 -0.085080 12.512280
Si C O
67 22 127
Direct configuration= 53
0.01640373 0.00049712 0.95963270
0.06540991 0.04445958 0.20863102
0.19492915 0.18175975 0.34632146
0.97496029 0.15953892 0.69550517
0.18971489 0.18207475 0.64846834
0.97923887 0.94017251 0.73526390
0.17720214 0.13426910 0.88166316
0.11592883 0.40998913 0.02185127
0.19105518 0.57254115 0.13225236
0.01962088 0.32978095 0.17869480
0.17160712 0.54008385 0.38382280
-0.00454471 0.44768051 0.64673105
0.26496520 0.43967955 0.84065644
0.95280283 0.28077534 0.91679144
0.09178751 0.50643629 0.84678338
0.86951830 0.58057157 0.97038048
0.19304604 0.88492995 0.10723927
0.04162639 0.72462596 0.17498149
0.12165087 0.84905313 0.32295600
0.96363466 0.63167656 0.42356101
0.05925903 0.81347923 0.53712381
0.08875187 0.70062769 0.81780969
0.29823420 0.07312653 0.04894327
0.58410931 0.22007840 0.14768594
0.44618211 0.90539904 0.28326281
0.49954863 0.09658431 0.34468092
0.34396300 0.11379151 0.51700627
0.56614197 0.16034663 0.68318054
0.25440533 0.86056253 0.69591223
0.49499849 0.12999130 0.90983747
0.46433288 0.42809075 0.15522139
0.49309179 0.62452626 0.16690204
0.37290411 0.27072368 0.29591893
0.53533260 0.52298342 0.44283688
0.14693297 0.34703657 0.48648061
0.49576702 0.44001339 0.66652982
0.36198044 0.29895184 0.54719039
0.47131893 0.42396148 0.91488874
0.28001743 0.69838599 0.94392092
0.64588174 0.69822059 0.00747001
0.39040035 0.79797350 0.09888178
0.30573978 0.82753199 0.48426729
0.33400077 0.62582068 0.50807902
0.33316115 0.57437608 0.74577922
0.42076979 0.78452611 0.82626317
0.69593420 0.93310613 0.06368046
0.85848379 0.21080689 0.11437272
0.70019144 0.05509246 0.23395547
0.90304674 0.15240693 0.30039196
0.74936043 0.98331683 0.45663696
0.79936475 0.16934679 0.53406792
0.52818407 -0.03054144 0.75938906
0.80003392 0.05469566 0.99770890
0.71982916 0.34401439 0.04668927
0.93971309 0.53125404 0.20214509
0.61655406 0.36875655 0.29286427
0.79181088 0.47950688 0.35798045
0.66858583 0.36530927 0.52307927
0.84506684 0.50693330 0.57830037
0.62718318 0.31719058 0.78852101
0.80580575 0.44578930 0.90552590
0.51574097 0.61124348 0.83693426
0.84969617 0.77699577 0.04780300
0.65349290 0.63864606 0.32645858
0.79919000 0.79580847 0.44795813
0.63809793 0.78890202 0.74998063
0.82808305 0.85770720 0.85422366
0.15069993 0.17416077 0.07337113
0.24817853 0.83662035 0.35725280
0.15534568 0.79093665 0.63418745
0.14796380 0.85777988 0.88775263
0.17860576 0.75793421 0.88546694
0.03067451 0.89507142 0.86788962
0.38952388 0.14361756 0.99063946
0.40962968 0.53120089 0.45914473
0.38096966 0.66014460 0.84756218
0.53108406 0.80586951 0.01381780
0.61467260 0.83945801 0.02169849
0.34040540 0.86920078 0.35361367
0.61412062 0.86036214 0.42400782
0.41595117 0.90960145 0.80371509
0.94612756 0.24564471 0.22622639
0.68739745 0.24239121 0.53353375
0.67333289 0.33238781 0.91336843
0.70757103 0.39475422 0.83738425
0.95308257 0.82857142 0.89626073
0.76727145 0.79017771 0.24512809
0.68206281 0.61537791 0.67846180
0.97724162 0.73601049 0.88361098
0.08403404 0.07108263 0.88916438
0.07724986 0.13964730 0.11569098
0.12422755 0.32221496 0.11998917
0.23373748 0.15753526 0.11479757
0.13601599 0.10132924 0.29459235
0.27295452 0.13233735 0.42094971
0.12566910 0.25639099 0.41571678
0.26280564 0.24822131 0.27380477
0.07815470 0.18003674 0.62406284
0.25775225 0.09489792 0.61147799
0.97948481 0.22400560 0.80290764
0.37879099 0.30774206 0.42008474
0.98345161 0.04938143 0.71297941
0.26377413 0.07180460 0.92312714
0.15223822 0.21002266 0.97702871
0.20252975 0.19327793 0.77578477
0.07470866 0.51409857 0.97307702
0.20228313 0.46865255 0.08621128
0.08089238 0.62044411 0.14404101
0.25542657 0.64137807 0.05569073
0.05862468 0.38624840 0.55638694
0.19426576 0.42982799 0.41823408
0.05800378 0.55714104 0.40914773
0.21297865 0.56112020 0.26230196
0.06106428 0.43432077 0.75069584
0.23456317 0.28874192 0.57554812
0.17963526 0.38435458 0.89685729
0.22999111 0.61157561 0.45737942
0.35936778 0.41203549 0.89960045
0.22501700 0.54948607 0.85337448
0.91265855 0.68381378 0.93889880
0.28912409 0.46138142 0.71402564
0.18014734 0.90457630 0.97525465
0.28237368 0.82378358 0.14891986
0.03582276 0.98756286 0.08798424
0.25728664 0.98782292 0.11694654
0.11335108 0.79882900 0.12123745
0.12095054 0.93634453 0.23567119
0.45779573 0.87132290 0.16231705
0.02177559 0.71325217 0.49735954
0.00182819 0.87914921 0.62709366
0.07533496 0.88424591 0.43830118
0.10217540 0.73126874 0.68621838
0.19701918 0.91449233 0.79313834
0.52703027 0.18909463 0.02973974
0.64681942 0.13113272 0.15394454
0.55417708 0.44824458 0.23596131
0.62168684 0.32452621 0.12115131
0.46021609 0.01209257 0.27449008
0.61475654 0.08986709 0.34160178
0.43940977 0.17748325 0.27798971
0.58007245 0.26334813 0.28221746
0.44263515 0.07284434 0.46189987
0.54354384 0.05051146 0.66693418
0.39396705 0.19876391 0.58455842
0.59554422 0.19983789 0.55836051
0.49215135 0.18564349 0.79312644
0.54193464 0.02971861 0.87362999
0.65640748 0.21501658 0.73686216
0.47942445 0.38643041 0.03557643
0.42649131 0.53383185 0.15256582
0.41430932 0.70243475 0.15821580
0.60899010 0.66773358 0.89186700
0.39827483 0.35350766 0.21632504
0.58375343 0.41051977 0.42886243
0.54528005 0.63320226 0.28290280
0.42138107 0.36707194 0.61647331
0.60438163 0.39417471 0.63382126
0.49656498 0.52191371 0.56840001
0.62124668 0.60185832 0.44813569
0.51416437 0.37259854 0.79530249
0.51958828 0.52361169 0.92056223
0.44904769 0.52744779 0.74504065
0.61313528 0.57624090 0.72863395
0.58882101 0.63163742 0.09066846
0.35249224 0.79127102 -0.02670110
0.54078778 0.84727379 0.36733782
0.63795959 0.96216664 0.17841986
0.36814020 0.73207636 0.49031775
0.67321842 0.78882865 0.44277943
0.29016939 0.90787914 0.57878360
0.63439179 0.93802327 0.46733846
0.31233923 0.62622054 0.63681950
0.52853306 0.74567656 0.76239100
0.36565861 0.82068892 0.71401355
0.70636845 0.00099527 0.94915041
0.78485071 0.16018998 0.01786727
0.79251780 0.30053926 0.12790563
0.94504483 0.21001415 0.01621926
0.80489770 0.13747001 0.22578620
0.96486187 0.05562382 0.27814697
0.87072913 0.16532523 0.42637377
0.75549498 0.06361497 0.54434933
0.87911303 0.18274340 0.62985586
0.95281721 0.55154700 0.61676068
0.61832181 0.89612991 0.71935784
0.90380974 0.02730879 0.94157438
0.85526493 0.33538433 0.89925538
0.76455075 0.44553817 0.03644965
0.01363027 0.44350355 0.15891119
0.89353459 0.57215082 0.09659949
0.91582829 0.49647062 0.89559876
0.72549865 0.39476067 0.30567861
0.88476282 0.45787976 0.28102979
0.74312741 0.57183758 0.30372544
0.94703875 0.62486510 0.28529165
0.75645511 0.44062385 0.49231433
0.88254588 0.40864869 0.63434187
0.75606796 0.56884581 0.64136510
0.87096901 0.54230697 0.45168350
0.02460971 0.35492212 0.96542072
0.76758808 0.56890084 0.91391950
0.06230937 0.59768121 0.78614882
0.75786001 0.70334458 0.03873280
0.93599348 0.75272274 0.12776815
0.78959743 0.00013479 0.11498021
0.69528965 0.73316839 0.25491477
0.05768389 0.75595142 0.30119510
0.76336671 0.99782241 0.33036702
0.78098346 0.83152211 0.15817154
0.82435800 0.81006300 0.31706342
0.85418310 0.70594258 0.47056197
0.68171956 0.70448107 0.65967754
0.81614964 0.89660949 0.49663278
0.73969471 0.79587661 0.81268528
0.79428068 0.86786627 0.98501236
0.86152884 0.92107340 0.75679241
KC2P opt. all (VASP)
1
14.014390 0.021996 0.250369
0.024004 14.625835 -0.104682
0.207547 -0.088555 12.511403
Si C O
67 22 127
Direct configuration= 54
0.01622373 -0.00008216 0.95876483
0.06541065 0.04508828 0.20821165
0.19491810 0.18215634 0.34617548
0.97478865 0.15940956 0.69562107
0.18982427 0.18251105 0.64848898
0.97835701 0.94041164 0.73492121
0.17721532 0.13402488 0.88208153
0.11639132 0.40967574 0.02187625
0.19116708 0.57257588 0.13220370
0.01926365 0.33028059 0.17881626
0.17145239 0.54023070 0.38356148
-0.00452283 0.44741747 0.64635000
0.26525254 0.43980849 0.84161395
0.95244189 0.28097640 0.91674189
0.09147758 0.50536499 0.84655422
0.86911142 0.58037096 0.97074909
0.19330478 0.88504483 0.10581525
0.04257510 0.72580240 0.17340689
0.12201384 0.85060060 0.32382507
0.96323236 0.63138502 0.42378164
0.05855496 0.81374149 0.53744677
0.08964469 0.69996415 0.81775008
0.29869338 0.07351808 0.04890255
0.58457798 0.21988608 0.14739532
0.44692235 0.90510666 0.28380376
0.49868176 0.09601280 0.34502160
0.34347502 0.11363071 0.51721191
0.56664099 0.16011767 0.68305255
0.25444711 0.85983220 0.69619066
0.49528836 0.12974639 0.91009598
0.46457717 0.42795304 0.15525053
0.49343330 0.62418042 0.16624762
0.37280858 0.27081334 0.29631926
0.53521495 0.52271767 0.44235870
0.14694906 0.34702588 0.48621331
0.49582524 0.43970208 0.66625173
0.36171771 0.29909229 0.54703900
0.47189269 0.42441729 0.91545658
0.28033474 0.69816068 0.94391775
0.64533714 0.69796409 0.00714729
0.39083094 0.79816683 0.09872970
0.30619133 0.82801399 0.48374484
0.33379298 0.62569030 0.50871699
0.33331672 0.57392226 0.74589265
0.42094913 0.78430361 0.82617139
0.69650056 0.93328931 0.06451110
0.85878579 0.21115227 0.11414409
0.70010373 0.05549614 0.23455305
0.90271743 0.15277638 0.30069606
0.74882762 0.98357458 0.45681002
0.79922056 0.16951622 0.53408966
0.52848490 -0.03050243 0.75935524
0.80019430 0.05445495 0.99820481
0.72009435 0.34412824 0.04623601
0.94009063 0.53153905 0.20304662
0.61656783 0.36797525 0.29244642
0.79171393 0.47905167 0.35776664
0.66871793 0.36520610 0.52338668
0.84551667 0.50650668 0.57842566
0.62660368 0.31695112 0.78858126
0.80559377 0.44615520 0.90473826
0.51580810 0.61132057 0.83631963
0.84868336 0.77623942 0.04788431
0.65295567 0.63822643 0.32616807
0.79820359 0.79557157 0.44808735
0.63839916 0.78889509 0.75054344
0.82785781 0.85869680 0.85436018
0.15245485 0.17418382 0.07364516
0.24784705 0.83660149 0.35762086
0.15516391 0.79061672 0.63421159
0.14786937 0.85783798 0.88735338
0.17867651 0.75802620 0.88555772
0.03031882 0.89506258 0.86744908
0.39021373 0.14388912 0.99051573
0.41005956 0.53145197 0.46002819
0.38137599 0.65951543 0.84807952
0.53271465 0.80564913 0.01371600
0.61462335 0.83883185 0.02239827
0.34102121 0.86875474 0.35337277
0.61296923 0.86052260 0.42396255
0.41617657 0.90977826 0.80524077
0.94593883 0.24617768 0.22645947
0.68825564 0.24293126 0.53337647
0.67337071 0.33218000 0.91333789
0.70721616 0.39479218 0.83694468
0.95346442 0.82596512 0.89346149
0.76614741 0.78959070 0.24458602
0.68230058 0.61566432 0.67874143
0.97734649 0.73671084 0.88310445
0.08389584 0.07098372 0.88910550
0.07744411 0.14000991 0.11572815
0.12397689 0.32286320 0.11969863
0.23421964 0.15777890 0.11461427
0.13603389 0.10152896 0.29463381
0.27306489 0.13258877 0.42078140
0.12549229 0.25630384 0.41568899
0.26257282 0.24903655 0.27407981
0.07799253 0.18039132 0.62456478
0.25693632 0.09524784 0.61124834
0.97948604 0.22401159 0.80286950
0.37850591 0.30865584 0.42025388
0.98338986 0.04922462 0.71248358
0.26394455 0.07198408 0.92296057
0.15266342 0.21043419 0.97734073
0.20255285 0.19335401 0.77606658
0.07474739 0.51333187 0.97340065
0.20270338 0.46888965 0.08628533
0.08072800 0.62068810 0.14385402
0.25515788 0.64155629 0.05589123
0.05798889 0.38605499 0.55611607
0.19405112 0.43023722 0.41847092
0.05816257 0.55767783 0.40950874
0.21244637 0.56062388 0.26190644
0.06107041 0.43294366 0.75056839
0.23437885 0.28903275 0.57554699
0.17987044 0.38340637 0.89681318
0.23035729 0.61169281 0.45611671
0.35945147 0.41288041 0.90079343
0.22419607 0.54936454 0.85407663
0.91212669 0.68367144 0.93824736
0.28995161 0.46147841 0.71500722
0.17988726 0.90590633 0.97405032
0.28277455 0.82369786 0.14834683
0.03534157 0.98847841 0.08737505
0.25755737 0.98761067 0.11657997
0.11314641 0.79929683 0.11766447
0.12072068 0.93606724 0.23523859
0.45745499 0.87185734 0.16181487
0.02103436 0.71380289 0.49652481
0.00050866 0.87823531 0.62763057
0.07465179 0.88512518 0.43901669
0.10286004 0.73013889 0.68622069
0.19629581 0.91482849 0.79236623
0.52747749 0.18888639 0.02993284
0.64732513 0.13110466 0.15396387
0.55456707 0.44808274 0.23583387
0.62240760 0.32483943 0.12117063
0.45937633 0.01160657 0.27459831
0.61391650 0.08972411 0.34178601
0.43839392 0.17728256 0.27936573
0.57993432 0.26306543 0.28168232
0.44228331 0.07207654 0.46289138
0.54417187 0.05037255 0.66714419
0.39360421 0.19877766 0.58439694
0.59525787 0.19949437 0.55882358
0.49250578 0.18519804 0.79303156
0.54224971 0.02913304 0.87392454
0.65687147 0.21539335 0.73674224
0.48002669 0.38582188 0.03538389
0.42682261 0.53354273 0.15250945
0.41449063 0.70233784 0.15759780
0.60906275 0.66801862 0.89191425
0.39889656 0.35341683 0.21640862
0.58385429 0.41029390 0.42863290
0.54468404 0.63304370 0.28281091
0.42118121 0.36679770 0.61676466
0.60448258 0.39406795 0.63396305
0.49727484 0.52139880 0.56819716
0.62116270 0.60160545 0.44816612
0.51344223 0.37281664 0.79568470
0.52043786 0.52393088 0.92044877
0.44992121 0.52776527 0.74435984
0.61394008 0.57608231 0.72872752
0.58951019 0.63100935 0.09039401
0.35324748 0.79152330 -0.02707407
0.53995864 0.84742242 0.36741720
0.63836602 0.96188186 0.17928043
0.36787587 0.73205477 0.49162556
0.67183919 0.78893937 0.44242361
0.29024466 0.90813222 0.57980971
0.63332276 0.93800896 0.46739518
0.31106293 0.62619893 0.63741955
0.52856041 0.74513895 0.76232428
0.36495612 0.81908553 0.71391694
0.70663135 0.00077787 0.95026822
0.78460238 0.16054919 0.01805481
0.79319637 0.30110848 0.12714931
0.94490309 0.21019027 0.01602115
0.80464808 0.13769844 0.22632865
0.96496601 0.05646993 0.27804636
0.87106148 0.16619078 0.42693108
0.75557519 0.06347541 0.54430912
0.87893336 0.18246626 0.63033002
0.95324144 0.55149292 0.61650922
0.61907428 0.89588497 0.72011841
0.90358565 0.02764247 0.94170577
0.85544086 0.33611043 0.89780674
0.76479126 0.44560648 0.03610184
0.01352836 0.44417396 0.15999248
0.89307043 0.57246080 0.09708565
0.91579052 0.49671620 0.89582199
0.72588550 0.39405411 0.30588854
0.88475792 0.45849361 0.28116576
0.74218738 0.57133169 0.30342982
0.94716757 0.62524286 0.28609014
0.75646741 0.44050886 0.49245722
0.88227140 0.40852432 0.63449229
0.75578231 0.56896975 0.64118497
0.87078565 0.54232708 0.45205957
0.02424101 0.35488145 0.96605222
0.76758713 0.56880794 0.91323996
0.06379288 0.59684277 0.78578202
0.75772245 0.70241842 0.03821422
0.93636322 0.75357685 0.12636887
0.79013681 -0.00009512 0.11530902
0.69471150 0.73290359 0.25461008
0.05902507 0.75734345 0.29965612
0.76332746 0.99808095 0.33066533
0.78086403 0.83106640 0.15785649
0.82372395 0.81000895 0.31789526
0.85325210 0.70592611 0.47098021
0.68275726 0.70488342 0.66043336
0.81499037 0.89619644 0.49680398
0.73966394 0.79575200 0.81403088
0.79563320 0.86766367 0.98569983
0.86061500 0.92255246 0.75635658
KC2P opt. all (VASP)
1
14.016299 0.022292 0.248365
0.024394 14.622638 -0.107865
0.205802 -0.091255 12.510722
Si C O
67 22 127
Direct configuration= 55
0.01608386 -0.00053239 0.95809051
0.06541115 0.04557666 0.20788606
0.19490949 0.18246444 0.34606219
0.97465537 0.15930909 0.69571103
0.18990920 0.18285002 0.64850514
0.97767213 0.94059739 0.73465494
0.17722563 0.13383522 0.88240645
0.11675050 0.40943224 0.02189564
0.19125397 0.57260285 0.13216593
0.01898623 0.33066881 0.17891067
0.17133219 0.54034476 0.38335851
-0.00450588 0.44721304 0.64605395
0.26547580 0.43990883 0.84235780
0.95216158 0.28113262 0.91670339
0.09123690 0.50453262 0.84637589
0.86879550 0.58021517 0.97103530
0.19350554 0.88513382 0.10470918
0.04331163 0.72671612 0.17218424
0.12229577 0.85180306 0.32450060
0.96291998 0.63115856 0.42395289
0.05800822 0.81394532 0.53769760
0.09033806 0.69944859 0.81770374
0.29904996 0.07382227 0.04887110
0.58494192 0.21973659 0.14716959
0.44749729 0.90487958 0.28422400
0.49800863 0.09556884 0.34528594
0.34309610 0.11350582 0.51737153
0.56702852 0.15993976 0.68295316
0.25447962 0.85926482 0.69640675
0.49551351 0.12955615 0.91029676
0.46476690 0.42784605 0.15527317
0.49369845 0.62391160 0.16573924
0.37273445 0.27088306 0.29663022
0.53512354 0.52251111 0.44198718
0.14696152 0.34701752 0.48600568
0.49587042 0.43946016 0.66603565
0.36151365 0.29920139 0.54692141
0.47233832 0.42477152 0.91589787
0.28058116 0.69798561 0.94391527
0.64491418 0.69776476 0.00689647
0.39116531 0.79831700 0.09861170
0.30654192 0.82838837 0.48333921
0.33363171 0.62558912 0.50921248
0.33343756 0.57356970 0.74598066
0.42108840 0.78413071 0.82610007
0.69694049 0.93343177 0.06515647
0.85902028 0.21142056 0.11396664
0.70003567 0.05580989 0.23501732
0.90246172 0.15306348 0.30093232
0.74841386 0.98377487 0.45694443
0.79910858 0.16964787 0.53410657
0.52871851 -0.03047213 0.75932903
0.80031891 0.05426802 0.99858999
0.72030023 0.34421660 0.04588400
0.94038392 0.53176064 0.20374703
0.61657851 0.36736814 0.29212164
0.79163863 0.47869796 0.35760043
0.66882057 0.36512599 0.52362547
0.84586603 0.50617524 0.57852295
0.62615366 0.31676509 0.78862790
0.80542905 0.44643934 0.90412650
0.51586015 0.61138034 0.83584224
0.84789686 0.77565182 0.04794711
0.65253844 0.63790035 0.32594221
0.79743758 0.79538755 0.44818751
0.63863317 0.78888980 0.75098066
0.82768287 0.85946568 0.85446644
0.15381773 0.17420174 0.07385832
0.24758967 0.83658691 0.35790670
0.15502277 0.79036815 0.63423024
0.14779599 0.85788305 0.88704326
0.17873146 0.75809769 0.88562827
0.03004255 0.89505563 0.86710683
0.39074943 0.14410006 0.99041980
0.41039349 0.53164721 0.46071458
0.38169162 0.65902669 0.84848128
0.53398094 0.80547786 0.01363713
0.61458520 0.83834549 0.02294168
0.34149942 0.86840814 0.35318563
0.61207507 0.86064727 0.42392725
0.41635180 0.90991592 0.80642597
0.94579227 0.24659182 0.22664063
0.68892206 0.24335080 0.53325458
0.67340009 0.33201853 0.91331413
0.70694052 0.39482161 0.83660318
0.95376070 0.82393964 0.89128650
0.76527445 0.78913455 0.24416461
0.68248526 0.61588690 0.67895876
0.97742784 0.73725487 0.88271119
0.08378851 0.07090688 0.88905972
0.07759496 0.14029163 0.11575714
0.12378217 0.32336679 0.11947307
0.23459405 0.15796815 0.11447202
0.13604779 0.10168414 0.29466607
0.27315057 0.13278408 0.42065074
0.12535497 0.25623613 0.41566736
0.26239203 0.24967000 0.27429363
0.07786663 0.18066692 0.62495474
0.25630263 0.09551969 0.61106992
0.97948699 0.22401625 0.80283988
0.37828451 0.30936583 0.42038545
0.98334186 0.04910269 0.71209837
0.26407686 0.07212349 0.92283125
0.15299364 0.21075398 0.97758328
0.20257082 0.19341318 0.77628550
0.07477753 0.51273625 0.97365184
0.20302974 0.46907388 0.08634298
0.08060032 0.62087763 0.14370880
0.25494924 0.64169479 0.05604697
0.05749513 0.38590467 0.55590552
0.19388446 0.43055521 0.41865496
0.05828592 0.55809495 0.40978934
0.21203299 0.56023821 0.26159899
0.06107520 0.43187370 0.75046903
0.23423569 0.28925871 0.57554616
0.18005310 0.38266965 0.89677872
0.23064151 0.61178362 0.45513596
0.35951659 0.41353707 0.90172033
0.22355865 0.54927027 0.85462188
0.91171358 0.68356074 0.93774121
0.29059436 0.46155393 0.71576984
0.17968510 0.90693948 0.97311512
0.28308580 0.82363115 0.14790176
0.03496779 0.98918963 0.08690200
0.25776757 0.98744570 0.11629522
0.11298700 0.79965965 0.11488915
0.12054214 0.93585173 0.23490244
0.45719030 0.87227248 0.16142487
0.02045861 0.71423062 0.49587644
-0.00051597 0.87752539 0.62804718
0.07412130 0.88580846 0.43957259
0.10339176 0.72926105 0.68622230
0.19573394 0.91508954 0.79176645
0.52782482 0.18872463 0.03008286
0.64771786 0.13108285 0.15397897
0.55486991 0.44795696 0.23573490
0.62296733 0.32508278 0.12118583
0.45872422 0.01122901 0.27468212
0.61326416 0.08961308 0.34192894
0.43760519 0.17712691 0.28043436
0.57982700 0.26284569 0.28126655
0.44201022 0.07148020 0.46366131
0.54465961 0.05026465 0.66730738
0.39332242 0.19878832 0.58427145
0.59503556 0.19922757 0.55918315
0.49278102 0.18485193 0.79295781
0.54249444 0.02867814 0.87415325
0.65723177 0.21568604 0.73664927
0.48049439 0.38534904 0.03523428
0.42707989 0.53331808 0.15246563
0.41463137 0.70226243 0.15711776
0.60911917 0.66824008 0.89195103
0.39937941 0.35334627 0.21647362
0.58393260 0.41011837 0.42845457
0.54422118 0.63292050 0.28273940
0.42102606 0.36658468 0.61699087
0.60456099 0.39398502 0.63407319
0.49782609 0.52099870 0.56803957
0.62109750 0.60140899 0.44818968
0.51288147 0.37298617 0.79598153
0.52109761 0.52417883 0.92036086
0.45059947 0.52801179 0.74383123
0.61456509 0.57595910 0.72880029
0.59004538 0.63052130 0.09018078
0.35383394 0.79171922 -0.02736360
0.53931474 0.84753792 0.36747877
0.63868176 0.96166075 0.17994889
0.36767075 0.73203825 0.49264138
0.67076805 0.78902536 0.44214701
0.29030323 0.90832904 0.58060684
0.63249258 0.93799787 0.46743905
0.31007185 0.62618228 0.63788544
0.52858167 0.74472125 0.76227232
0.36441061 0.81783979 0.71384137
0.70683566 0.00060916 0.95113650
0.78440954 0.16082832 0.01820054
0.79372322 0.30155058 0.12656207
0.94479298 0.21032708 0.01586730
0.80445429 0.13787601 0.22675002
0.96504685 0.05712729 0.27796844
0.87131961 0.16686337 0.42736426
0.75563748 0.06336697 0.54427786
0.87879390 0.18225104 0.63069823
0.95357086 0.55145086 0.61631395
0.61965873 0.89569479 0.72070927
0.90341163 0.02790175 0.94180787
0.85557729 0.33667430 0.89668168
0.76497799 0.44565949 0.03583173
0.01344933 0.44469503 0.16083255
0.89271002 0.57270174 0.09746330
0.91576121 0.49690705 0.89599545
0.72618597 0.39350519 0.30605149
0.88475411 0.45897057 0.28127154
0.74145734 0.57093861 0.30319991
0.94726770 0.62553650 0.28671050
0.75647698 0.44041955 0.49256819
0.88205826 0.40842772 0.63460906
0.75556046 0.56906602 0.64104505
0.87064330 0.54234279 0.45235166
0.02395477 0.35484998 0.96654267
0.76758632 0.56873564 0.91271209
0.06494493 0.59619125 0.78549712
0.75761560 0.70169876 0.03781115
0.93665015 0.75424019 0.12528223
0.79055574 -0.00027370 0.11556446
0.69426248 0.73269781 0.25437323
0.06006637 0.75842467 0.29846126
0.76329700 0.99828188 0.33089711
0.78077125 0.83071229 0.15761163
0.82323166 0.80996712 0.31854131
0.85252915 0.70591341 0.47130493
0.68356321 0.70519615 0.66102074
0.81409015 0.89587557 0.49693666
0.73964022 0.79565544 0.81507608
0.79668363 0.86750636 0.98623401
0.85990523 0.92370154 0.75601827
KC2P opt. all (VASP)
1
14.018055 0.025436 0.245368
0.027756 14.615802 -0.110422
0.203121 -0.093342 12.511523
Si C O
67 22 127
Direct configuration= 56
0.01607080 -0.00102320 0.95773959
0.06541002 0.04576545 0.20715350
0.19478757 0.18263430 0.34606119
0.97441224 0.15949315 0.69570869
0.18981632 0.18342572 0.64862834
0.97677051 0.94067708 0.73430796
0.17702074 0.13366218 0.88252259
0.11734072 0.40926580 0.02164947
0.19106415 0.57271601 0.13233645
0.01855503 0.33131474 0.17893456
0.17109510 0.54051870 0.38305480
-0.00482915 0.44680518 0.64578663
0.26577086 0.44018371 0.84332028
0.95174303 0.28133507 0.91661389
0.09093647 0.50368365 0.84629310
0.86859534 0.58024261 0.97093157
0.19378271 0.88522362 0.10338284
0.04405053 0.72804000 0.17060037
0.12262100 0.85324985 0.32521588
0.96254552 0.63097413 0.42405149
0.05745039 0.81412886 0.53826265
0.09115562 0.69887134 0.81733318
0.29980868 0.07388009 0.04891634
0.58549804 0.21969682 0.14640030
0.44823763 0.90429052 0.28431639
0.49703823 0.09496950 0.34596233
0.34270734 0.11324463 0.51772765
0.56767629 0.15974018 0.68301949
0.25443398 0.85855270 0.69637081
0.49574901 0.12948754 0.91072554
0.46506742 0.42777570 0.15538234
0.49382172 0.62372140 0.16516673
0.37257659 0.27116305 0.29695867
0.53511011 0.52236807 0.44150892
0.14702166 0.34717125 0.48592082
0.49593625 0.43902495 0.66585159
0.36117192 0.29940383 0.54694721
0.47312802 0.42505903 0.91612412
0.28073841 0.69771302 0.94410907
0.64453502 0.69729526 0.00688964
0.39115931 0.79841052 0.09864346
0.30746570 0.82881806 0.48320562
0.33339099 0.62549529 0.50973561
0.33348029 0.57329916 0.74622061
0.42099299 0.78376092 0.82593696
0.69741567 0.93357836 0.06596670
0.85930239 0.21180976 0.11376749
0.69991328 0.05621648 0.23577519
0.90210831 0.15348670 0.30148472
0.74773221 0.98379841 0.45709558
0.79925670 0.17008422 0.53427425
0.52918645 -0.03067761 0.75957861
0.80061410 0.05449463 0.99913482
0.72067253 0.34467535 0.04537352
0.94080047 0.53221869 0.20455709
0.61691688 0.36690491 0.29161689
0.79141550 0.47833269 0.35740372
0.66848964 0.36413339 0.52395837
0.84599781 0.50598330 0.57860269
0.62529572 0.31634334 0.78840436
0.80519737 0.44670134 0.90318493
0.51582305 0.61133067 0.83551909
0.84729874 0.77455503 0.04823851
0.65188489 0.63750678 0.32595343
0.79633151 0.79502935 0.44856959
0.63900056 0.78848687 0.75138145
0.82778583 0.86011226 0.85464974
0.15418142 0.17394784 0.07449299
0.24860312 0.83739106 0.35834851
0.15509025 0.78967382 0.63413778
0.14770663 0.85845401 0.88648588
0.17898908 0.75829526 0.88530595
0.03023166 0.89442473 0.86658505
0.39140517 0.14418215 0.99037246
0.41072399 0.53170760 0.46160530
0.38215175 0.65860134 0.84872982
0.53467402 0.80472577 0.01345504
0.61593452 0.83819196 0.02371683
0.34027268 0.86757370 0.35346928
0.61144614 0.86073905 0.42409195
0.41688227 0.91025784 0.80761987
0.94560142 0.24696184 0.22696024
0.68958508 0.24410572 0.53281081
0.67316797 0.33185158 0.91353304
0.70681214 0.39494725 0.83624810
0.95386585 0.82368862 0.88843144
0.76458150 0.78849028 0.24445973
0.68294378 0.61623332 0.67919238
0.97782526 0.73612038 0.88233458
0.08350337 0.07082668 0.88900695
0.07847545 0.14095528 0.11549813
0.12339995 0.32387709 0.11958152
0.23540800 0.15822566 0.11449794
0.13620266 0.10180170 0.29458932
0.27326138 0.13315268 0.42039608
0.12516067 0.25604355 0.41553891
0.26200103 0.25047261 0.27455548
0.07755090 0.18111457 0.62529462
0.25575282 0.09566174 0.61060162
0.97969147 0.22385716 0.80280393
0.37799168 0.31032933 0.42058614
0.98341177 0.04913427 0.71142295
0.26459811 0.07216320 0.92247697
0.15349260 0.21124497 0.97795003
0.20261093 0.19343535 0.77663639
0.07503335 0.51186911 0.97374557
0.20338251 0.46926435 0.08621124
0.08050319 0.62144352 0.14345593
0.25478781 0.64183560 0.05620876
0.05702481 0.38564133 0.55567524
0.19368752 0.43106186 0.41886045
0.05847448 0.55840796 0.41036448
0.21152602 0.55980768 0.26111652
0.06068150 0.43067520 0.75019061
0.23395153 0.28966353 0.57563084
0.18018489 0.38203564 0.89670171
0.23099218 0.61191963 0.45407640
0.35976280 0.41440061 0.90299578
0.22279995 0.54903358 0.85519620
0.91094601 0.68390404 0.93732918
0.29144042 0.46151622 0.71698340
0.17944145 0.90802082 0.97220945
0.28328113 0.82352202 0.14706134
0.03444192 0.99016435 0.08626254
0.25806876 0.98751231 0.11557492
0.11315599 0.80039912 0.11079666
0.12033915 0.93576806 0.23456420
0.45703672 0.87292598 0.16131736
0.01962086 0.71462261 0.49490834
-0.00204734 0.87674691 0.62845568
0.07348513 0.88663124 0.44000132
0.10375763 0.72832040 0.68614864
0.19519828 0.91517073 0.79088333
0.52825932 0.18844007 0.03038023
0.64799756 0.13076419 0.15400078
0.55514469 0.44773942 0.23586051
0.62367631 0.32510462 0.12110910
0.45809623 0.01092383 0.27474637
0.61233917 0.08942617 0.34201379
0.43660099 0.17688341 0.28193438
0.57949413 0.26260971 0.28092912
0.44162951 0.07067965 0.46441288
0.54534524 0.05008816 0.66747171
0.39280495 0.19883163 0.58413936
0.59488489 0.19895190 0.55925811
0.49313149 0.18428167 0.79291905
0.54266902 0.02822989 0.87436219
0.65751827 0.21616103 0.73693743
0.48120147 0.38495688 0.03508344
0.42747482 0.53284799 0.15223685
0.41507808 0.70220777 0.15636555
0.60922685 0.66857069 0.89168856
0.39992466 0.35299903 0.21667285
0.58403178 0.40990574 0.42805115
0.54371320 0.63279700 0.28264923
0.42066752 0.36656555 0.61744192
0.60468578 0.39407676 0.63412574
0.49856647 0.52033077 0.56799880
0.62091870 0.60109795 0.44793627
0.51243989 0.37321186 0.79620974
0.52194937 0.52444288 0.92023463
0.45133393 0.52822097 0.74334804
0.61545369 0.57590380 0.72879597
0.59049747 0.62999730 0.09005606
0.35466379 0.79192183 -0.02770168
0.53844294 0.84770843 0.36721586
0.63909936 0.96144944 0.18075465
0.36733959 0.73231900 0.49423613
0.66922515 0.78920001 0.44188572
0.29024344 0.90828758 0.58099585
0.63140625 0.93798835 0.46739550
0.30890706 0.62591299 0.63865183
0.52844537 0.74434851 0.76218775
0.36367385 0.81628888 0.71397159
0.70699157 0.00027032 0.95232553
0.78439541 0.16101041 0.01857507
0.79469954 0.30190073 0.12590292
0.94449886 0.21045001 0.01553150
0.80438177 0.13831646 0.22748636
0.96513230 0.05785194 0.27781777
0.87149456 0.16761312 0.42776086
0.75573632 0.06347883 0.54437919
0.87848598 0.18196739 0.63094553
0.95431995 0.55124960 0.61641828
0.62002441 0.89553620 0.72149958
0.90322298 0.02810817 0.94173907
0.85591961 0.33729820 0.89532991
0.76514532 0.44569326 0.03531416
0.01362455 0.44538854 0.16198376
0.89222886 0.57296529 0.09808333
0.91576587 0.49707428 0.89605010
0.72661933 0.39277223 0.30621774
0.88451295 0.45945521 0.28134144
0.74079909 0.57025817 0.30274482
0.94693134 0.62583421 0.28747101
0.75671646 0.44047590 0.49291038
0.88187518 0.40830895 0.63486983
0.75556608 0.56909574 0.64084398
0.87060347 0.54257167 0.45265958
0.02371332 0.35477190 0.96708693
0.76764050 0.56833178 0.91203886
0.06611278 0.59548564 0.78528253
0.75728248 0.70100450 0.03744363
0.93687690 0.75501223 0.12398086
0.79105123 -0.00030090 0.11587236
0.69371743 0.73239859 0.25409989
0.06143034 0.76014223 0.29646628
0.76328609 0.99847088 0.33142415
0.78046296 0.83024132 0.15725561
0.82210788 0.80978504 0.31850193
0.85164112 0.70542420 0.47188311
0.68451429 0.70546770 0.66183483
0.81285241 0.89584622 0.49728870
0.73941255 0.79551718 0.81642772
0.79843111 0.86704643 0.98690313
0.85875172 0.92526893 0.75592626
KC2P opt. all (VASP)
1
14.020107 0.029110 0.241865
0.031685 14.607811 -0.113412
0.199988 -0.095783 12.512459
Si C O
67 22 127
Direct configuration= 57
0.01605561 -0.00159724 0.95732930
0.06540848 0.04598612 0.20629730
0.19464502 0.18283297 0.34606003
0.97412804 0.15970847 0.69570592
0.18970763 0.18409901 0.64877246
0.97571663 0.94077044 0.73390216
0.17678135 0.13345989 0.88265825
0.11803054 0.40907097 0.02136187
0.19084230 0.57284843 0.13253574
0.01805088 0.33207023 0.17896253
0.17081789 0.54072213 0.38269979
-0.00520693 0.44632824 0.64547398
0.26611586 0.44050525 0.84444541
0.95125377 0.28157191 0.91650921
0.09058556 0.50269089 0.84619605
0.86836137 0.58027474 0.97081029
0.19410633 0.88532835 0.10183269
0.04491341 0.72958777 0.16874962
0.12300086 0.85494185 0.32605237
0.96210793 0.63075855 0.42416660
0.05679851 0.81434373 0.53892299
0.09211123 0.69819601 0.81690014
0.30069544 0.07394753 0.04896943
0.58614785 0.21965005 0.14550127
0.44910310 0.90360146 0.28442445
0.49590440 0.09426896 0.34675249
0.34225314 0.11293934 0.51814372
0.56843346 0.15950663 0.68309716
0.25438083 0.85771990 0.69632862
0.49602437 0.12940730 0.91122675
0.46541869 0.42769337 0.15551002
0.49396571 0.62349884 0.16449755
0.37239210 0.27149058 0.29734259
0.53509435 0.52220071 0.44094988
0.14709189 0.34735099 0.48582169
0.49601328 0.43851594 0.66563637
0.36077246 0.29964067 0.54697732
0.47405095 0.42539511 0.91638886
0.28092231 0.69739423 0.94433556
0.64409199 0.69674629 0.00688144
0.39115227 0.79851989 0.09868061
0.30854521 0.82932031 0.48304984
0.33310979 0.62538570 0.51034697
0.33353036 0.57298280 0.74650101
0.42088155 0.78332846 0.82574619
0.69797118 0.93374980 0.06691389
0.85963194 0.21226481 0.11353489
0.69977028 0.05669212 0.23666109
0.90169527 0.15398181 0.30213039
0.74693556 0.98382614 0.45727206
0.79942973 0.17059449 0.53447040
0.52973348 -0.03091800 0.75987040
0.80095916 0.05475965 0.99977176
0.72110741 0.34521166 0.04477708
0.94128737 0.53275439 0.20550415
0.61731238 0.36636302 0.29102691
0.79115478 0.47790553 0.35717364
0.66810323 0.36297273 0.52434712
0.84615190 0.50575883 0.57869589
0.62429307 0.31585030 0.78814273
0.80492631 0.44700763 0.90208440
0.51577963 0.61127253 0.83514136
0.84660005 0.77327258 0.04857866
0.65112116 0.63704669 0.32596626
0.79503897 0.79461078 0.44901578
0.63943015 0.78801564 0.75184990
0.82790603 0.86086842 0.85486416
0.15460671 0.17365093 0.07523486
0.24978746 0.83833131 0.35886540
0.15516929 0.78886180 0.63402955
0.14760190 0.85912165 0.88583451
0.17929004 0.75852619 0.88492935
0.03045274 0.89368678 0.86597508
0.39217154 0.14427798 0.99031732
0.41111045 0.53177829 0.46264651
0.38268971 0.65810383 0.84902035
0.53548424 0.80384603 0.01324222
0.61751177 0.83801221 0.02462319
0.33883923 0.86659822 0.35380026
0.61071107 0.86084657 0.42428430
0.41750243 0.91065777 0.80901558
0.94537834 0.24739466 0.22733385
0.69035969 0.24498833 0.53229248
0.67289677 0.33165644 0.91378880
0.70666198 0.39509415 0.83583307
0.95398819 0.82339456 0.88509433
0.76377186 0.78773705 0.24480431
0.68347963 0.61663836 0.67946567
0.97828998 0.73479348 0.88189421
0.08317014 0.07073295 0.88894516
0.07950429 0.14173114 0.11519579
0.12295310 0.32447397 0.11970830
0.23635924 0.15852662 0.11452854
0.13638361 0.10193914 0.29449968
0.27339073 0.13358366 0.42009856
0.12493361 0.25581836 0.41538867
0.26154387 0.25141137 0.27486163
0.07718185 0.18163821 0.62569191
0.25511008 0.09582792 0.61005415
0.97993050 0.22367106 0.80276193
0.37764921 0.31145621 0.42082087
0.98349333 0.04917106 0.71063353
0.26520723 0.07220945 0.92206304
0.15407570 0.21181911 0.97837896
0.20265788 0.19346134 0.77704654
0.07533262 0.51085497 0.97385498
0.20379474 0.46948699 0.08605741
0.08038944 0.62210528 0.14316048
0.25459914 0.64200034 0.05639786
0.05647515 0.38533343 0.55540590
0.19345725 0.43165446 0.41910070
0.05869490 0.55877405 0.41103685
0.21093352 0.55930424 0.26055234
0.06022164 0.42927366 0.74986477
0.23361932 0.29013703 0.57572984
0.18033909 0.38129414 0.89661157
0.23140176 0.61207843 0.45283809
0.36005059 0.41541062 0.90448685
0.22191342 0.54875707 0.85586722
0.91004873 0.68430564 0.93684746
0.29242955 0.46147211 0.71840208
0.17915618 0.90928532 0.97115106
0.28350927 0.82339421 0.14607906
0.03382690 0.99130427 0.08551522
0.25842060 0.98759002 0.11473312
0.11335236 0.80126319 0.10601346
0.12010185 0.93567020 0.23416877
0.45685701 0.87369024 0.16119181
0.01864141 0.71508109 0.49377666
-0.00383682 0.87583696 0.62893252
0.07274147 0.88759366 0.44050247
0.10418550 0.72722025 0.68606241
0.19457199 0.91526567 0.78985097
0.52876730 0.18810723 0.03072785
0.64832457 0.13039147 0.15402629
0.55546594 0.44748498 0.23600735
0.62450493 0.32512997 0.12101961
0.45736236 0.01056710 0.27482121
0.61125816 0.08920784 0.34211266
0.43542772 0.17659914 0.28368731
0.57910509 0.26233376 0.28053456
0.44118496 0.06974366 0.46529104
0.54614666 0.04988161 0.66766394
0.39220011 0.19888237 0.58398483
0.59470889 0.19862956 0.55934561
0.49354125 0.18361469 0.79287370
0.54287325 0.02770567 0.87460633
0.65785305 0.21671649 0.73727444
0.48202796 0.38449806 0.03490724
0.42793647 0.53229810 0.15196945
0.41560004 0.70214362 0.15548645
0.60935256 0.66895726 0.89138188
0.40056207 0.35259284 0.21690579
0.58414768 0.40965699 0.42757960
0.54311951 0.63265269 0.28254367
0.42024859 0.36654335 0.61796903
0.60483161 0.39418403 0.63418723
0.49943198 0.51954946 0.56795119
0.62070975 0.60073420 0.44763995
0.51192378 0.37347595 0.79647642
0.52294477 0.52475144 0.92008739
0.45219218 0.52846533 0.74278353
0.61649227 0.57583890 0.72879116
0.59102597 0.62938437 0.08991027
0.35563355 0.79215852 -0.02809657
0.53742391 0.84790800 0.36690837
0.63958767 0.96120235 0.18169651
0.36695282 0.73264767 0.49610010
0.66742176 0.78940459 0.44157992
0.29017367 0.90823918 0.58145051
0.63013658 0.93797749 0.46734428
0.30754594 0.62559849 0.63954721
0.52828616 0.74391262 0.76208876
0.36281322 0.81447536 0.71412320
0.70717416 -0.00012578 0.95371527
0.78437893 0.16122342 0.01901288
0.79584038 0.30230986 0.12513285
0.94415499 0.21059379 0.01513895
0.80429705 0.13883169 0.22834710
0.96523193 0.05869934 0.27764187
0.87169891 0.16848996 0.42822465
0.75585182 0.06360963 0.54449768
0.87812623 0.18163579 0.63123444
0.95519553 0.55101408 0.61654039
0.62045202 0.89535078 0.72242338
0.90300241 0.02834960 0.94165865
0.85631923 0.33802751 0.89375015
0.76534075 0.44573262 0.03470926
0.01382942 0.44619971 0.16332955
0.89166656 0.57327373 0.09880798
0.91577128 0.49726985 0.89611401
0.72712608 0.39191499 0.30641201
0.88423097 0.46002206 0.28142320
0.74002984 0.56946252 0.30221254
0.94653829 0.62618258 0.28835990
0.75699641 0.44054180 0.49331042
0.88166129 0.40817014 0.63517455
0.75557260 0.56913046 0.64060897
0.87055691 0.54283940 0.45301954
0.02343126 0.35468073 0.96772298
0.76770378 0.56785935 0.91125189
0.06747786 0.59466013 0.78503186
0.75689326 0.70019261 0.03701379
0.93714141 0.75591483 0.12246004
0.79163042 -0.00033278 0.11623239
0.69308041 0.73204875 0.25378016
0.06302357 0.76215019 0.29413531
0.76327341 0.99869201 0.33204021
0.78010269 0.82969056 0.15683928
0.82079449 0.80957237 0.31845554
0.85060351 0.70485240 0.47255852
0.68562597 0.70578518 0.66278670
0.81140588 0.89581226 0.49769982
0.73914680 0.79535577 0.81800746
0.80047379 0.86650822 0.98768559
0.85740309 0.92710219 0.75581878
KC2P opt. all (VASP)
1
14.023190 0.032831 0.237499
0.035654 14.602452 -0.115651
0.196053 -0.097576 12.515967
Si C O
67 22 127
Direct configuration= 58
0.01596841 -0.00190958 0.95702113
0.06526941 0.04595319 0.20574753
0.19463043 0.18293130 0.34605410
0.97397200 0.15998236 0.69563509
0.18929968 0.18462227 0.64908522
0.97484649 0.94089350 0.73375553
0.17651663 0.13351058 0.88284402
0.11864099 0.40880559 0.02096845
0.19043155 0.57297418 0.13250768
0.01768617 0.33279389 0.17888309
0.17057826 0.54088444 0.38239269
-0.00554531 0.44579085 0.64548086
0.26624479 0.44077809 0.84560360
0.95113308 0.28176805 0.91622746
0.09027064 0.50184561 0.84619604
0.86835528 0.58046154 0.97077411
0.19456074 0.88546203 0.10058322
0.04560481 0.73106027 0.16696096
0.12349683 0.85609351 0.32677313
0.96175744 0.63056531 0.42430021
0.05635407 0.81441213 0.53929274
0.09265609 0.69766400 0.81676557
0.30149323 0.07394888 0.04875046
0.58682283 0.21968359 0.14474044
0.44924143 0.90286305 0.28465110
0.49499815 0.09384477 0.34754548
0.34193611 0.11271851 0.51833132
0.56917911 0.15934444 0.68321138
0.25428793 0.85706612 0.69615638
0.49651092 0.12929123 0.91136555
0.46582167 0.42723191 0.15551709
0.49404044 0.62331229 0.16404661
0.37205933 0.27173505 0.29778581
0.53515041 0.52187233 0.44068173
0.14694261 0.34754331 0.48580565
0.49611403 0.43821512 0.66563773
0.36045522 0.29984034 0.54709036
0.47467300 0.42556180 0.91641517
0.28096434 0.69727089 0.94443501
0.64402032 0.69639962 0.00697528
0.39110155 0.79865436 0.09865164
0.30947286 0.82954971 0.48426366
0.33282596 0.62537040 0.51095390
0.33366049 0.57288440 0.74693855
0.42059267 0.78301761 0.82553019
0.69850692 0.93375159 0.06788942
0.86002147 0.21242495 0.11346042
0.69959371 0.05697589 0.23751725
0.90150099 0.15446049 0.30270012
0.74614140 0.98388926 0.45765928
0.79957784 0.17110531 0.53468863
0.53032171 -0.03124181 0.76023975
0.80123651 0.05510515 0.00034427
0.72157681 0.34556848 0.04452854
0.94143138 0.53344654 0.20591515
0.61794917 0.36614050 0.29066116
0.79075855 0.47763347 0.35729887
0.66775489 0.36235873 0.52440199
0.84592801 0.50585897 0.57868588
0.62373644 0.31600827 0.78845106
0.80481457 0.44726068 0.90121535
0.51581324 0.61119310 0.83493875
0.84609756 0.77206744 0.04893172
0.65066931 0.63657211 0.32598137
0.79409785 0.79416463 0.44957615
0.63963409 0.78746538 0.75240783
0.82820274 0.86116408 0.85483946
0.15502726 0.17388746 0.07501201
0.24888288 0.83904710 0.35920451
0.15517717 0.78796012 0.63380682
0.14747440 0.85976323 0.88496331
0.17985475 0.75886295 0.88433141
0.03097574 0.89297451 0.86521929
0.39248044 0.14421766 0.99051769
0.41123856 0.53177557 0.46358430
0.38299382 0.65779562 0.84917277
0.53712768 0.80344378 0.01325493
0.61807518 0.83756006 0.02520011
0.33960312 0.86664677 0.35332877
0.60999310 0.86090216 0.42429642
0.41819489 0.91096691 0.80984476
0.94528040 0.24768525 0.22758637
0.69078352 0.24508774 0.53182538
0.67248761 0.33176222 0.91343672
0.70612133 0.39470198 0.83562863
0.95426373 0.82363384 0.88219660
0.76345913 0.78751183 0.24462640
0.68421545 0.61665904 0.67962571
0.97867763 0.73370447 0.88156830
0.08287769 0.07069432 0.88891760
0.07989618 0.14208488 0.11542741
0.12249849 0.32485041 0.12018483
0.23734189 0.15868766 0.11477460
0.13649217 0.10181679 0.29410351
0.27361070 0.13394750 0.41994252
0.12469404 0.25583748 0.41543023
0.26109588 0.25216452 0.27514309
0.07696667 0.18217128 0.62585614
0.25460516 0.09586361 0.60961887
0.98017763 0.22351357 0.80295552
0.37733251 0.31242020 0.42104762
0.98366271 0.04929318 0.70984520
0.26592380 0.07223425 0.92177557
0.15467165 0.21197550 0.97880469
0.20270501 0.19345160 0.77719355
0.07560505 0.51014813 0.97370507
0.20409861 0.46960192 0.08575140
0.08029132 0.62302490 0.14290895
0.25453704 0.64210910 0.05660987
0.05631503 0.38493081 0.55497760
0.19328393 0.43203613 0.41933187
0.05876109 0.55894334 0.41167665
0.21047850 0.55895853 0.26031028
0.05961736 0.42839146 0.74971370
0.23327949 0.29061737 0.57587709
0.18054501 0.38097223 0.89645375
0.23190300 0.61233507 0.45206811
0.36061135 0.41631070 0.90584560
0.22138801 0.54842756 0.85636545
0.90895190 0.68479927 0.93676869
0.29324125 0.46128538 0.71960023
0.17901109 0.91022440 0.97044585
0.28324732 0.82335250 0.14525538
0.03340023 0.99225215 0.08529240
0.25865946 0.98768747 0.11393611
0.11346815 0.80189887 0.10202514
0.11991791 0.93599336 0.23366735
0.45678201 0.87411018 0.16098852
0.01788424 0.71557576 0.49282159
-0.00541204 0.87507281 0.62909160
0.07221952 0.88819278 0.44088472
0.10439874 0.72657878 0.68561145
0.19422479 0.91513705 0.78888741
0.52917237 0.18778318 0.03096621
0.64837500 0.13000073 0.15401384
0.55564091 0.44731951 0.23622088
0.62526106 0.32493756 0.12097594
0.45682946 0.01031691 0.27492226
0.61037885 0.08898028 0.34215317
0.43450938 0.17632230 0.28526937
0.57862874 0.26203232 0.28011684
0.44071138 0.06889888 0.46592115
0.54685988 0.04957093 0.66783878
0.39160523 0.19897805 0.58386592
0.59480164 0.19851148 0.55916638
0.49392310 0.18304523 0.79296014
0.54294540 0.02754361 0.87494311
0.65799774 0.21682963 0.73758129
0.48279187 0.38434551 0.03507399
0.42825830 0.53204924 0.15160255
0.41614512 0.70212583 0.15472449
0.60941374 0.66919474 0.89077411
0.40112000 0.35228531 0.21695767
0.58426836 0.40944004 0.42709155
0.54261606 0.63256055 0.28237223
0.41974515 0.36660345 0.61846060
0.60486073 0.39427870 0.63430176
0.50010533 0.51891467 0.56774632
0.62051095 0.60051472 0.44729412
0.51175655 0.37355446 0.79644429
0.52375851 0.52486863 0.92001059
0.45273146 0.52863877 0.74249939
0.61717954 0.57593817 0.72886284
0.59108441 0.62874695 0.09014558
0.35640291 0.79222853 -0.02837362
0.53662075 0.84807849 0.36651742
0.64001510 0.96111877 0.18248315
0.36668368 0.73291523 0.49777385
0.66616338 0.78934449 0.44146970
0.29008679 0.90797500 0.58130720
0.62921782 0.93823107 0.46732039
0.30649541 0.62518375 0.64000869
0.52819607 0.74369959 0.76187589
0.36207740 0.81306923 0.71446165
0.70728906 -0.00046753 0.95472341
0.78447116 0.16129864 0.01950376
0.79663983 0.30289951 0.12445821
0.94383088 0.21059341 0.01476379
0.80415681 0.13935058 0.22914083
0.96543984 0.05925603 0.27734976
0.87181007 0.16911899 0.42850874
0.75594547 0.06394321 0.54461009
0.87774125 0.18143889 0.63136960
0.95589786 0.55068282 0.61680038
0.62055423 0.89516300 0.72314259
0.90303487 0.02838651 0.94138837
0.85664006 0.33852406 0.89248236
0.76557254 0.44600189 0.03402098
0.01425272 0.44690329 0.16450491
0.89125621 0.57350122 0.09932372
0.91593539 0.49737866 0.89599566
0.72745500 0.39108496 0.30645181
0.88393420 0.46032074 0.28143855
0.73943201 0.56884128 0.30169872
0.94597223 0.62650801 0.28903063
0.75711111 0.44046335 0.49369568
0.88152233 0.40804676 0.63551288
0.75600440 0.56908986 0.64031752
0.87068124 0.54315640 0.45322361
0.02326830 0.35455672 0.96816776
0.76770562 0.56731340 0.91054618
0.06826894 0.59406060 0.78479597
0.75646311 0.69956064 0.03681241
0.93764955 0.75650976 0.12156348
0.79212976 -0.00017087 0.11664941
0.69234956 0.73149688 0.25367661
0.06428475 0.76388487 0.29188135
0.76323111 0.99887374 0.33258643
0.77955871 0.82886725 0.15717682
0.81954343 0.80933356 0.31842842
0.84951038 0.70440120 0.47316484
0.68643589 0.70609036 0.66346514
0.81014565 0.89572792 0.49811108
0.73899062 0.79538817 0.81936483
0.80242353 0.86597366 0.98808548
0.85608428 0.92852371 0.75620779
KC2P opt. all (VASP)
1
14.027187 0.037654 0.231840
0.040799 14.595507 -0.118555
0.190952 -0.099901 12.520514
Si C O
67 22 127
Direct configuration= 59
0.01585541 -0.00231458 0.95662169
0.06508899 0.04591045 0.20503508
0.19461148 0.18305880 0.34604643
0.97376966 0.16033753 0.69554330
0.18877095 0.18530091 0.64949044
0.97371880 0.94105334 0.73356516
0.17617363 0.13357643 0.88308464
0.11943200 0.40846123 0.02045888
0.18989920 0.57313738 0.13247116
0.01721326 0.33373231 0.17878016
0.17026756 0.54109492 0.38199469
-0.00598359 0.44509417 0.64548950
0.26641219 0.44113199 0.84710449
0.95097651 0.28202235 0.91586237
0.08986286 0.50074970 0.84619568
0.86834731 0.58070374 0.97072727
0.19514909 0.88563503 0.09896441
0.04649958 0.73296904 0.16464391
0.12413936 0.85758674 0.32770760
0.96130337 0.63031487 0.42447314
0.05577826 0.81450101 0.53977167
0.09336229 0.69697398 0.81659132
0.30252697 0.07395034 0.04846709
0.58769722 0.21972674 0.14375488
0.44942104 0.90190559 0.28494468
0.49382422 0.09329519 0.34857252
0.34152544 0.11243231 0.51857421
0.57014547 0.15913392 0.68335969
0.25416771 0.85621842 0.69593299
0.49714152 0.12914058 0.91154559
0.46634404 0.42663344 0.15552633
0.49413719 0.62307032 0.16346227
0.37162819 0.27205222 0.29836003
0.53522307 0.52144647 0.44033420
0.14674908 0.34779273 0.48578484
0.49624469 0.43782505 0.66563945
0.36004410 0.30009935 0.54723674
0.47547903 0.42577774 0.91644959
0.28101888 0.69711098 0.94456386
0.64392761 0.69595017 0.00709676
0.39103575 0.79882874 0.09861410
0.31067531 0.82984704 0.48583699
0.33245839 0.62535075 0.51174021
0.33382933 0.57275682 0.74750555
0.42021835 0.78261462 0.82525010
0.69920152 0.93375387 0.06915374
0.86052614 0.21263246 0.11336413
0.69936510 0.05734402 0.23862664
0.90124926 0.15508131 0.30343840
0.74511239 0.98397142 0.45816068
0.79976965 0.17176764 0.53497160
0.53108423 -0.03166182 0.76071854
0.80159600 0.05555313 0.00108632
0.72218488 0.34603096 0.04420679
0.94161790 0.53434403 0.20644796
0.61877431 0.36585170 0.29018748
0.79024524 0.47728085 0.35746091
0.66730375 0.36156272 0.52447277
0.84563784 0.50598889 0.57867282
0.62301520 0.31621334 0.78885038
0.80466937 0.44758870 0.90008925
0.51585674 0.61109008 0.83467620
0.84544697 0.77050503 0.04938868
0.65008396 0.63595691 0.32600063
0.79287867 0.79358652 0.45030173
0.63989877 0.78675192 0.75313075
0.82858712 0.86154734 0.85480766
0.15557205 0.17419398 0.07472351
0.24771053 0.83997556 0.35964370
0.15518762 0.78679095 0.63351799
0.14730862 0.86059502 0.88383453
0.18058619 0.75929932 0.88355695
0.03165347 0.89205066 0.86424003
0.39288083 0.14413938 0.99077744
0.41140493 0.53177213 0.46479954
0.38338807 0.65739591 0.84937035
0.53925750 0.80292168 0.01327204
0.61880567 0.83697371 0.02594783
0.34059283 0.86670941 0.35271816
0.60906270 0.86097447 0.42431182
0.41909241 0.91136766 0.81091957
0.94515347 0.24806212 0.22791360
0.69133255 0.24521644 0.53122034
0.67195723 0.33189946 0.91298034
0.70542080 0.39419363 0.83536339
0.95461964 0.82394356 0.87844197
0.76305390 0.78721988 0.24439568
0.68516903 0.61668564 0.67983344
0.97918025 0.73229226 0.88114590
0.08249872 0.07064431 0.88888174
0.08040397 0.14254347 0.11572780
0.12190942 0.32533874 0.12080220
0.23861529 0.15889620 0.11509393
0.13663275 0.10165805 0.29359017
0.27389554 0.13441916 0.41974052
0.12438360 0.25586236 0.41548397
0.26051517 0.25314127 0.27550778
0.07668771 0.18286258 0.62606899
0.25395069 0.09590998 0.60905462
0.98049799 0.22330931 0.80320644
0.37692184 0.31367027 0.42134153
0.98388186 0.04945136 0.70882381
0.26685225 0.07226613 0.92140340
0.15544402 0.21217815 0.97935664
0.20276614 0.19343897 0.77738406
0.07595829 0.50923149 0.97351078
0.20449222 0.46975080 0.08535505
0.08016375 0.62421730 0.14258319
0.25445660 0.64225016 0.05688458
0.05610752 0.38440875 0.55442246
0.19305927 0.43253111 0.41963143
0.05884702 0.55916294 0.41250576
0.20988890 0.55851038 0.25999633
0.05883457 0.42724774 0.74951746
0.23283900 0.29124033 0.57606785
0.18081192 0.38055474 0.89624927
0.23255217 0.61266755 0.45107066
0.36133819 0.41747779 0.90760672
0.22070747 0.54800055 0.85701073
0.90753036 0.68543967 0.93666624
0.29429361 0.46104319 0.72115309
0.17882246 0.91144198 0.96953220
0.28290760 0.82329837 0.14418794
0.03284689 0.99348130 0.08500372
0.25896866 0.98781364 0.11290351
0.11361649 0.80272245 0.09685736
0.11967924 0.93641236 0.23301763
0.45668459 0.87465467 0.16072516
0.01690252 0.71621727 0.49158380
-0.00745295 0.87408254 0.62929683
0.07154306 0.88896983 0.44137995
0.10467514 0.72574688 0.68502704
0.19377457 0.91497024 0.78763866
0.52969750 0.18736292 0.03127518
0.64844049 0.12949407 0.15399764
0.55586778 0.44710494 0.23649760
0.62624095 0.32468783 0.12091966
0.45613902 0.00999270 0.27505290
0.60923949 0.08868552 0.34220521
0.43332003 0.17596388 0.28731889
0.57801141 0.26164157 0.27957529
0.44009824 0.06780377 0.46673721
0.54778430 0.04916788 0.66806560
0.39083426 0.19910228 0.58371159
0.59492180 0.19835832 0.55893414
0.49441816 0.18230675 0.79307218
0.54303909 0.02733350 0.87537949
0.65818530 0.21697632 0.73797899
0.48378192 0.38414748 0.03529038
0.42867530 0.53172640 0.15112722
0.41685120 0.70210247 0.15373741
0.60949270 0.66950255 0.88998665
0.40184313 0.35188638 0.21702507
0.58442463 0.40915863 0.42645916
0.54196364 0.63244123 0.28214983
0.41909291 0.36668162 0.61909734
0.60489848 0.39440146 0.63445020
0.50097806 0.51809134 0.56748100
0.62025328 0.60023014 0.44684584
0.51153979 0.37365632 0.79640260
0.52481293 0.52502030 0.91991147
0.45343013 0.52886344 0.74213150
0.61807013 0.57606668 0.72895605
0.59116045 0.62792049 0.09045035
0.35739976 0.79231902 -0.02873225
0.53557975 0.84829975 0.36601051
0.64056930 0.96101038 0.18350263
0.36633544 0.73326251 0.49994259
0.66453268 0.78926696 0.44132629
0.28997425 0.90763246 0.58112140
0.62802713 0.93856016 0.46728907
0.30513440 0.62464641 0.64060610
0.52807931 0.74342336 0.76159995
0.36112454 0.81124630 0.71489953
0.70743845 -0.00091054 0.95602971
0.78459083 0.16139622 0.02013988
0.79767534 0.30366370 0.12358453
0.94341074 0.21059296 0.01427752
0.80397518 0.14002355 0.23016939
0.96570894 0.05997772 0.27697147
0.87195399 0.16993463 0.42887706
0.75606673 0.06437572 0.54475587
0.87724250 0.18118373 0.63154452
0.95680819 0.55025311 0.61713750
0.62068701 0.89491960 0.72407454
0.90307683 0.02843431 0.94103818
0.85705515 0.33916760 0.89083984
0.76587255 0.44635086 0.03312929
0.01480143 0.44781562 0.16602829
0.89072456 0.57379640 0.09999189
0.91614797 0.49751967 0.89584240
0.72788155 0.39000862 0.30650335
0.88354951 0.46070811 0.28145837
0.73865735 0.56803589 0.30103251
0.94523882 0.62693025 0.28989956
0.75725992 0.44036164 0.49419492
0.88134243 0.40788688 0.63595119
0.75656386 0.56903704 0.63994004
0.87084231 0.54356742 0.45348817
0.02305734 0.35439603 0.96874400
0.76770796 0.56660538 0.90963160
0.06929421 0.59328295 0.78449051
0.75590586 0.69874131 0.03655111
0.93830749 0.75728087 0.12040211
0.79277691 0.00003897 0.11719005
0.69140264 0.73078153 0.25354196
0.06591759 0.76613335 0.28896171
0.76317644 0.99910949 0.33329424
0.77885421 0.82779995 0.15761375
0.81792232 0.80902432 0.31839265
0.84809423 0.70381662 0.47394988
0.68748555 0.70648591 0.66434469
0.80851275 0.89561904 0.49864340
0.73878873 0.79543045 0.82112362
0.80495048 0.86527995 0.98860439
0.85437492 0.93036737 0.75671160
KC2P opt. all (VASP)
1
14.032452 0.040672 0.225408
0.044067 14.589479 -0.121099
0.185169 -0.101935 12.526468
Si C O
67 22 127
Direct configuration= 60
0.01570265 -0.00246588 0.95640535
0.06496263 0.04579321 0.20493154
0.19453618 0.18296851 0.34583540
0.97376582 0.16058082 0.69537033
0.18834757 0.18550229 0.64970978
0.97281958 0.94133508 0.73347331
0.17625232 0.13353192 0.88332856
0.11998947 0.40791393 0.02019645
0.18933719 0.57327092 0.13207127
0.01679877 0.33445291 0.17878039
0.17017243 0.54127972 0.38196517
-0.00614934 0.44438160 0.64553697
0.26687488 0.44142148 0.84841634
0.95119509 0.28215273 0.91545839
0.08944074 0.49999984 0.84590627
0.86835125 0.58069206 0.97084000
0.19566664 0.88607621 0.09774611
0.04748184 0.73472531 0.16253738
0.12421091 0.85868669 0.32805845
0.96106854 0.63009102 0.42471676
0.05536268 0.81453716 0.53957046
0.09363448 0.69651041 0.81704746
0.30301565 0.07392206 0.04809951
0.58843139 0.21960876 0.14342098
0.44910427 0.90172460 0.28493569
0.49305279 0.09299734 0.34920755
0.34122405 0.11237851 0.51849642
0.57085901 0.15884871 0.68337627
0.25406013 0.85551776 0.69573250
0.49767045 0.12901720 0.91151615
0.46680025 0.42604103 0.15549930
0.49410195 0.62270362 0.16337133
0.37115201 0.27213853 0.29899247
0.53512851 0.52082539 0.44029536
0.14654540 0.34788233 0.48556509
0.49623602 0.43780373 0.66578791
0.35967789 0.30032301 0.54731656
0.47592909 0.42584159 0.91666964
0.28096136 0.69728278 0.94444905
0.64352896 0.69551090 0.00706026
0.39109396 0.79910590 0.09852020
0.31127839 0.83012314 0.48620042
0.33225680 0.62535498 0.51249849
0.33409651 0.57282275 0.74800494
0.41985199 0.78254538 0.82507382
0.69973497 0.93357716 0.07030071
0.86097607 0.21263287 0.11361230
0.69897883 0.05749965 0.23962895
0.90143184 0.15543499 0.30379599
0.74418496 0.98429633 0.45890573
0.79973875 0.17209884 0.53501148
0.53178717 -0.03190087 0.76116724
0.80181371 0.05535825 0.00152684
0.72252729 0.34621200 0.04393219
0.94121263 0.53509177 0.20668369
0.61910399 0.36540511 0.28991079
0.78987276 0.47710268 0.35780462
0.66703005 0.36196102 0.52417976
0.84550777 0.50620301 0.57857881
0.62263175 0.31656358 0.78920011
0.80460578 0.44776844 0.89925553
0.51602781 0.61102510 0.83457509
0.84513665 0.76938088 0.04972663
0.64982897 0.63557904 0.32554586
0.79202252 0.79337064 0.45082156
0.63978737 0.78631209 0.75416776
0.82893100 0.86144427 0.85451973
0.15657376 0.17449715 0.07477561
0.24771275 0.84098276 0.36065596
0.15508110 0.78598446 0.63292343
0.14730376 0.86104163 0.88259501
0.18143633 0.75974604 0.88242645
0.03250282 0.89193762 0.86313272
0.39317271 0.14402742 0.99089981
0.41134719 0.53176006 0.46580975
0.38337467 0.65716900 0.84955142
0.54009587 0.80206224 0.01325606
0.62057221 0.83728542 0.02670200
0.34097011 0.86673631 0.35262640
0.60800184 0.86113484 0.42400871
0.41988683 0.91147294 0.81132822
0.94527329 0.24843914 0.22787791
0.69135311 0.24427400 0.53083867
0.67154920 0.33219538 0.91292152
0.70490911 0.39374764 0.83532429
0.95560766 0.82251751 0.87565932
0.76199326 0.78650868 0.24440588
0.68593443 0.61640875 0.68005955
0.97901068 0.73315300 0.88083373
0.08243214 0.07083052 0.88885632
0.08061686 0.14281596 0.11617481
0.12159477 0.32557610 0.12145448
0.23900838 0.15901981 0.11515402
0.13686474 0.10147415 0.29302196
0.27422173 0.13476119 0.41970928
0.12414245 0.25613839 0.41573140
0.26004199 0.25385982 0.27585434
0.07643587 0.18352685 0.62604633
0.25321138 0.09603324 0.60890775
0.98076491 0.22316246 0.80361907
0.37653726 0.31464133 0.42165476
0.98414110 0.04955651 0.70792763
0.26738965 0.07257590 0.92104255
0.15609081 0.21210171 0.97934715
0.20275550 0.19339502 0.77745178
0.07608979 0.50885958 0.97326504
0.20471272 0.46977099 0.08482463
0.08005693 0.62550702 0.14229803
0.25448704 0.64232507 0.05714291
0.05591035 0.38405723 0.55414045
0.19290626 0.43269673 0.41991570
0.05866437 0.55924530 0.41313882
0.20943222 0.55829632 0.25997036
0.05815642 0.42672691 0.74986088
0.23244981 0.29177651 0.57633207
0.18103399 0.38039184 0.89612661
0.23310883 0.61302105 0.45048178
0.36185801 0.41849097 0.90894504
0.22052425 0.54765874 0.85753340
0.90606551 0.68621288 0.93693273
0.29502936 0.46066516 0.72244916
0.17875583 0.91229590 0.96854861
0.28227096 0.82318608 0.14350696
0.03246764 0.99425129 0.08508163
0.25914173 0.98777815 0.11209508
0.11343118 0.80310753 0.09333139
0.11955247 0.93707743 0.23235016
0.45661769 0.87457961 0.16019345
0.01624303 0.71691162 0.49063917
-0.00905228 0.87333229 0.62925340
0.07112598 0.88918302 0.44186641
0.10456266 0.72521518 0.68430552
0.19359330 0.91471922 0.78665036
0.53010404 0.18702734 0.03127223
0.64830589 0.12905504 0.15397820
0.55604502 0.44698714 0.23675009
0.62724496 0.32445391 0.12090189
0.45568452 0.00951278 0.27532863
0.60851151 0.08842693 0.34227631
0.43239817 0.17582421 0.28908036
0.57753594 0.26152225 0.27884756
0.43945509 0.06686794 0.46741167
0.54859587 0.04872699 0.66834235
0.39022378 0.19921061 0.58359420
0.59532463 0.19838794 0.55862263
0.49489072 0.18185975 0.79323236
0.54313458 0.02737814 0.87590965
0.65822855 0.21681068 0.73832460
0.48470750 0.38424464 0.03545601
0.42889652 0.53153842 0.15059434
0.41729704 0.70231963 0.15292118
0.60972336 0.66969038 0.88943325
0.40233209 0.35155096 0.21692526
0.58467275 0.40887728 0.42600180
0.54151700 0.63234373 0.28200760
0.41853891 0.36684822 0.61967209
0.60489135 0.39432447 0.63455418
0.50151020 0.51754646 0.56712495
0.62005600 0.60008959 0.44664078
0.51157877 0.37352680 0.79606453
0.52560088 0.52485893 0.91985048
0.45378888 0.52903810 0.74205074
0.61874218 0.57636358 0.72891948
0.59116080 0.62728230 0.09060308
0.35809219 0.79217385 -0.02891207
0.53520368 0.84841443 0.36576827
0.64108840 0.96102049 0.18425076
0.36628774 0.73315813 0.50179026
0.66372439 0.78891040 0.44147650
0.28980075 0.90739670 0.58117027
0.62725174 0.93894520 0.46720168
0.30421575 0.62399428 0.64076268
0.52801327 0.74337225 0.76114969
0.36026421 0.81010325 0.71528077
0.70769058 -0.00119923 0.95683060
0.78469295 0.16161723 0.02080977
0.79844594 0.30446771 0.12294192
0.94318306 0.21050020 0.01374428
0.80360516 0.14061583 0.23096832
0.96584645 0.06047947 0.27660927
0.87202372 0.17047690 0.42919996
0.75612535 0.06491303 0.54478204
0.87699564 0.18120770 0.63183401
0.95712239 0.54975093 0.61742936
0.62069015 0.89438976 0.72469202
0.90318647 0.02831576 0.94059623
0.85730003 0.33947676 0.88962429
0.76619886 0.44690844 0.03221461
0.01544280 0.44872936 0.16725629
0.89038046 0.57408990 0.09999295
0.91655510 0.49774525 0.89561459
0.72842611 0.38913493 0.30649760
0.88321157 0.46089618 0.28138633
0.73810003 0.56738214 0.30055985
0.94450928 0.62735182 0.29043804
0.75709882 0.44006864 0.49441505
0.88107486 0.40783210 0.63627906
0.75738250 0.56907251 0.63966954
0.87103075 0.54379126 0.45366352
0.02309414 0.35422729 0.96907411
0.76777581 0.56611662 0.90886963
0.06964597 0.59265601 0.78417484
0.75562252 0.69804833 0.03666587
0.93894631 0.75771846 0.11994664
0.79336966 0.00032762 0.11779351
0.69080641 0.73018888 0.25360372
0.06699642 0.76772451 0.28647995
0.76304927 0.99933300 0.33389480
0.77833382 0.82693434 0.15754306
0.81699819 0.80886976 0.31943853
0.84670361 0.70349231 0.47462458
0.68824199 0.70653798 0.66474263
0.80721439 0.89514260 0.49908641
0.73878735 0.79573298 0.82247200
0.80714776 0.86455376 0.98876016
0.85312465 0.93164324 0.75761097
KC2P opt. all (VASP)
1
14.037437 0.043530 0.219318
0.047162 14.583771 -0.123508
0.179693 -0.103861 12.532107
Si C O
67 22 127
Direct configuration= 61
0.01555799 -0.00260920 0.95620049
0.06484300 0.04568216 0.20483344
0.19446483 0.18288297 0.34563561
0.97376206 0.16081128 0.69520666
0.18794684 0.18569317 0.64991720
0.97196830 0.94160215 0.73338599
0.17632692 0.13348977 0.88355946
0.12051718 0.40739532 0.01994822
0.18880502 0.57339748 0.13169253
0.01640627 0.33513564 0.17878054
0.17008233 0.54145480 0.38193722
-0.00630606 0.44370661 0.64558167
0.26731330 0.44169579 0.84965826
0.95140181 0.28227615 0.91507616
0.08904123 0.49928951 0.84563199
0.86835502 0.58068100 0.97094671
0.19615596 0.88649390 0.09659335
0.04841039 0.73638861 0.16054444
0.12427854 0.85972873 0.32839079
0.96084640 0.62987904 0.42494719
0.05496921 0.81457146 0.53937981
0.09389241 0.69607126 0.81747923
0.30347808 0.07389512 0.04775184
0.58912622 0.21949680 0.14310528
0.44880446 0.90155320 0.28492700
0.49232290 0.09271541 0.34980815
0.34093875 0.11232760 0.51842262
0.57153450 0.15857840 0.68339226
0.25395838 0.85485400 0.69554256
0.49817115 0.12890020 0.91148852
0.46723221 0.42547973 0.15547383
0.49406864 0.62235622 0.16328517
0.37070150 0.27222048 0.29959085
0.53503913 0.52023704 0.44025843
0.14635249 0.34796721 0.48535702
0.49622787 0.43778356 0.66592842
0.35933123 0.30053498 0.54739198
0.47635518 0.42590202 0.91687815
0.28090682 0.69744552 0.94434039
0.64315170 0.69509485 0.00702542
0.39114895 0.79936843 0.09843140
0.31184933 0.83038463 0.48654475
0.33206628 0.62535912 0.51321608
0.33434959 0.57288521 0.74847775
0.41950515 0.78247984 0.82490678
0.70024041 0.93340980 0.07138652
0.86140206 0.21263321 0.11384740
0.69861355 0.05764729 0.24057746
0.90160473 0.15577006 0.30413461
0.74330730 0.98460440 0.45961052
0.79970944 0.17241261 0.53504928
0.53245279 -0.03212742 0.76159222
0.80202001 0.05517364 0.00194385
0.72285126 0.34638340 0.04367250
0.94082894 0.53580022 0.20690676
0.61941604 0.36498193 0.28964898
0.78952035 0.47693402 0.35812972
0.66677077 0.36233836 0.52390238
0.84538456 0.50640586 0.57848982
0.62226886 0.31689548 0.78953101
0.80454522 0.44793862 0.89846644
0.51618971 0.61096350 0.83447945
0.84484329 0.76831605 0.05004612
0.64958750 0.63522107 0.32511523
0.79121236 0.79316636 0.45131311
0.63968244 0.78589559 0.75514912
0.82925643 0.86134653 0.85424736
0.15752190 0.17478417 0.07482548
0.24771503 0.84193704 0.36161425
0.15498021 0.78522041 0.63236047
0.14729857 0.86146456 0.88142192
0.18224050 0.76016892 0.88135695
0.03330638 0.89183023 0.86208506
0.39344907 0.14392132 0.99101575
0.41129293 0.53174876 0.46676586
0.38336211 0.65695406 0.84972274
0.54088963 0.80124791 0.01324118
0.62224460 0.83758048 0.02741674
0.34132719 0.86676170 0.35253975
0.60699751 0.86128694 0.42372133
0.42063895 0.91157258 0.81171541
0.94538661 0.24879628 0.22784427
0.69137263 0.24338115 0.53047724
0.67116287 0.33247579 0.91286570
0.70442485 0.39332524 0.83528695
0.95654210 0.82116603 0.87302582
0.76098945 0.78583515 0.24441488
0.68665909 0.61614632 0.68027388
0.97884985 0.73396840 0.88053837
0.08236907 0.07100692 0.88883226
0.08081850 0.14307412 0.11659804
0.12129714 0.32580110 0.12207174
0.23938047 0.15913685 0.11521110
0.13708414 0.10129983 0.29248425
0.27453040 0.13508513 0.41967994
0.12391423 0.25639995 0.41596553
0.25959408 0.25454065 0.27618226
0.07619732 0.18415617 0.62602489
0.25251147 0.09615013 0.60876840
0.98101777 0.22302336 0.80400972
0.37617313 0.31556135 0.42195124
0.98438610 0.04965595 0.70707958
0.26789813 0.07286921 0.92070135
0.15670305 0.21202917 0.97933846
0.20274547 0.19335338 0.77751586
0.07621425 0.50850719 0.97303245
0.20492123 0.46979000 0.08432271
0.07995542 0.62672878 0.14202834
0.25451594 0.64239607 0.05738744
0.05572369 0.38372423 0.55387336
0.19276150 0.43285368 0.42018471
0.05849172 0.55932343 0.41373793
0.20899997 0.55809361 0.25994552
0.05751475 0.42623369 0.75018549
0.23208140 0.29228455 0.57658207
0.18124418 0.38023745 0.89601059
0.23363543 0.61335576 0.44992476
0.36235037 0.41945085 0.91021219
0.22035110 0.54733503 0.85802794
0.90467886 0.68694567 0.93718440
0.29572640 0.46030706 0.72367615
0.17869218 0.91310472 0.96761781
0.28166809 0.82307974 0.14286209
0.03210852 0.99498080 0.08515535
0.25930523 0.98774439 0.11132999
0.11325430 0.80347191 0.08999413
0.11943207 0.93770741 0.23171849
0.45655417 0.87450844 0.15969015
0.01561825 0.71756939 0.48974492
-0.01056602 0.87262185 0.62921137
0.07073133 0.88938512 0.44232666
0.10445603 0.72471142 0.68362246
0.19342139 0.91448134 0.78571482
0.53048894 0.18670936 0.03126957
0.64817857 0.12863915 0.15395965
0.55621292 0.44687553 0.23698913
0.62819537 0.32423212 0.12088552
0.45525451 0.00905825 0.27558927
0.60782251 0.08818211 0.34234319
0.43152630 0.17569229 0.29074706
0.57708561 0.26140922 0.27815853
0.43884677 0.06598162 0.46804953
0.54936429 0.04830920 0.66860460
0.38964586 0.19931333 0.58348281
0.59570581 0.19841590 0.55832800
0.49533819 0.18143624 0.79338410
0.54322517 0.02742047 0.87641149
0.65826965 0.21665379 0.73865171
0.48558368 0.38433652 0.03561325
0.42910576 0.53136023 0.15009006
0.41771868 0.70252516 0.15214891
0.60994142 0.66986821 0.88890962
0.40279497 0.35123311 0.21683097
0.58490750 0.40861065 0.42556898
0.54109420 0.63225144 0.28187275
0.41801469 0.36700622 0.62021584
0.60488466 0.39425156 0.63465258
0.50201389 0.51703013 0.56678810
0.61986920 0.59995646 0.44644657
0.51161556 0.37340405 0.79574454
0.52634675 0.52470591 0.91979311
0.45412838 0.52920349 0.74197450
0.61937824 0.57664470 0.72888527
0.59116134 0.62667774 0.09074751
0.35874758 0.79203618 -0.02908195
0.53484758 0.84852311 0.36553884
0.64158007 0.96103007 0.18495910
0.36624335 0.73305950 0.50353899
0.66295942 0.78857279 0.44161820
0.28963659 0.90717340 0.58121640
0.62651765 0.93931009 0.46711868
0.30334639 0.62337670 0.64091030
0.52795058 0.74332378 0.76072349
0.35945024 0.80902063 0.71564097
0.70792962 -0.00147265 0.95758868
0.78478982 0.16182666 0.02144390
0.79917494 0.30522915 0.12233424
0.94296736 0.21041230 0.01323946
0.80325509 0.14117708 0.23172442
0.96597637 0.06095472 0.27626663
0.87208974 0.17099063 0.42950572
0.75618072 0.06542203 0.54480694
0.87676208 0.18123048 0.63210789
0.95742003 0.54927518 0.61770565
0.62069349 0.89388791 0.72527635
0.90329012 0.02820337 0.94017797
0.85753126 0.33976944 0.88847398
0.76650725 0.44743646 0.03134917
0.01605018 0.44959501 0.16841907
0.89005467 0.57436801 0.09999385
0.91694034 0.49795885 0.89539922
0.72894178 0.38830715 0.30649225
0.88289162 0.46107440 0.28131801
0.73757246 0.56676288 0.30011208
0.94381885 0.62775139 0.29094743
0.75694648 0.43979112 0.49462326
0.88082173 0.40778030 0.63658923
0.75815729 0.56910592 0.63941393
0.87120914 0.54400330 0.45382963
0.02312915 0.35406746 0.96938653
0.76783985 0.56565350 0.90814837
0.06997896 0.59206199 0.78387612
0.75535452 0.69739192 0.03677421
0.93955072 0.75813283 0.11951595
0.79393090 0.00060103 0.11836503
0.69024219 0.72962757 0.25366178
0.06801627 0.76923132 0.28413188
0.76292909 0.99954484 0.33446321
0.77784140 0.82611440 0.15747573
0.81612388 0.80872364 0.32042795
0.84538764 0.70318545 0.47526242
0.68895816 0.70658722 0.66511965
0.80598568 0.89469156 0.49950498
0.73878650 0.79601974 0.82374827
0.80922787 0.86386542 0.98890853
0.85194125 0.93285227 0.75846184
KC2P opt. all (VASP)
1
14.041225 0.045200 0.211824
0.049047 14.578183 -0.126953
0.172963 -0.106691 12.537508
Si C O
67 22 127
Direct configuration= 62
0.01556165 -0.00257866 0.95624428
0.06479680 0.04574908 0.20488047
0.19413409 0.18279301 0.34541355
0.97390721 0.16108918 0.69508338
0.18762354 0.18566035 0.65002023
0.97101730 0.94193270 0.73295775
0.17671353 0.13331102 0.88351360
0.12093295 0.40670695 0.01983788
0.18806723 0.57353313 0.13114211
0.01596034 0.33600027 0.17891062
0.17004022 0.54170376 0.38227923
-0.00641744 0.44287070 0.64551189
0.26800201 0.44202780 0.85096596
0.95164618 0.28231468 0.91480266
0.08850427 0.49872636 0.84542020
0.86820282 0.58041083 0.97084851
0.19630623 0.88715508 0.09504957
0.04950492 0.73807254 0.15826272
0.12398160 0.86090885 0.32818356
0.96070383 0.62975622 0.42519894
0.05436862 0.81466118 0.53898948
0.09386984 0.69558956 0.81830401
0.30361474 0.07382114 0.04723610
0.58981950 0.21927768 0.14307344
0.44806459 0.90162083 0.28425179
0.49167537 0.09237591 0.35033862
0.34044321 0.11240480 0.51857045
0.57213554 0.15813488 0.68327292
0.25369340 0.85395051 0.69519795
0.49847428 0.12894006 0.91158068
0.46763873 0.42522398 0.15555321
0.49381023 0.62197759 0.16341603
0.37018248 0.27245675 0.30035127
0.53475131 0.51961459 0.44017161
0.14620346 0.34807162 0.48513380
0.49604469 0.43792140 0.66608289
0.35877277 0.30093252 0.54761456
0.47682896 0.42582078 0.91730729
0.28072386 0.69776209 0.94417305
0.64250876 0.69453055 0.00706837
0.39084633 0.79956970 0.09825412
0.31232144 0.83048980 0.48567652
0.33200857 0.62526540 0.51402162
0.33452924 0.57296772 0.74881191
0.41921548 0.78260646 0.82478180
0.70118260 0.93344682 0.07276762
0.86179147 0.21284028 0.11426125
0.69810431 0.05778144 0.24174602
0.90200494 0.15613653 0.30422209
0.74239471 0.98483761 0.46041800
0.79972821 0.17252225 0.53492507
0.53327091 -0.03222448 0.76221806
0.80229126 0.05474751 0.00230102
0.72333049 0.34677525 0.04310367
0.93991125 0.53645231 0.20722216
0.61960506 0.36436458 0.28933876
0.78945176 0.47673612 0.35833993
0.66669995 0.36279191 0.52346913
0.84584957 0.50647108 0.57850394
0.62185495 0.31669284 0.78934495
0.80460929 0.44799177 0.89752043
0.51642762 0.61089885 0.83448488
0.84501350 0.76720078 0.05036272
0.64921021 0.63477941 0.32454177
0.79006357 0.79305572 0.45183986
0.63954308 0.78537360 0.75662229
0.82977464 0.86080074 0.85413433
0.15761399 0.17476470 0.07570436
0.24864569 0.84327051 0.36332127
0.15468143 0.78460458 0.63139047
0.14762756 0.86186149 0.87971691
0.18331110 0.76063021 0.87952634
0.03399073 0.89202605 0.86056943
0.39403323 0.14383322 0.99084337
0.41116829 0.53169222 0.46782447
0.38314591 0.65683201 0.84999936
0.54381343 0.80112149 0.01361027
0.62234068 0.83729792 0.02783431
0.34103631 0.86659493 0.35314232
0.60656359 0.86140946 0.42375222
0.42151761 0.91147508 0.81179090
0.94565166 0.24916056 0.22762082
0.69065581 0.24252510 0.53007401
0.67074453 0.33275292 0.91366764
0.70450260 0.39343872 0.83538062
0.95745173 0.82130066 0.87001136
0.76014677 0.78515988 0.24557009
0.68755955 0.61612847 0.68039707
0.97895839 0.73362680 0.88049209
0.08249823 0.07132004 0.88886591
0.08187767 0.14375029 0.11662204
0.12121339 0.32594911 0.12273123
0.23975388 0.15910333 0.11525527
0.13764651 0.10121356 0.29204626
0.27468871 0.13551499 0.41944235
0.12379846 0.25645019 0.41600668
0.25904076 0.25519057 0.27661121
0.07576645 0.18499100 0.62584239
0.25164683 0.09638290 0.60869584
0.98137462 0.22271097 0.80424596
0.37569654 0.31656449 0.42224037
0.98471576 0.04966631 0.70605011
0.26830443 0.07343405 0.92032049
0.15742194 0.21191428 0.97907208
0.20262054 0.19323799 0.77762723
0.07623808 0.50835054 0.97274355
0.20509985 0.46978308 0.08362081
0.07999286 0.62826735 0.14160816
0.25467031 0.64256722 0.05746202
0.05530524 0.38349869 0.55391906
0.19263058 0.43292546 0.42049558
0.05825167 0.55933509 0.41433933
0.20839883 0.55801558 0.25980781
0.05673878 0.42576690 0.75087145
0.23169192 0.29285420 0.57694123
0.18155690 0.38008037 0.89598964
0.23413100 0.61375287 0.44935288
0.36286337 0.42058204 0.91172865
0.22049886 0.54718705 0.85865467
0.90306440 0.68831407 0.93749500
0.29648823 0.45980894 0.72524998
0.17871765 0.91393375 0.96610441
0.28106092 0.82274105 0.14228224
0.03165278 0.99546471 0.08510651
0.25953026 0.98767522 0.11049461
0.11327103 0.80426704 0.08652762
0.11942517 0.93847632 0.23107607
0.45660458 0.87423849 0.15920997
0.01488325 0.71830633 0.48859603
-0.01223656 0.87193311 0.62910770
0.07047470 0.88937399 0.44258697
0.10390492 0.72408124 0.68297813
0.19336309 0.91424673 0.78473604
0.53096766 0.18640856 0.03104201
0.64798709 0.12795936 0.15408412
0.55647476 0.44671580 0.23726750
0.62939530 0.32397234 0.12103686
0.45491905 0.00880907 0.27610402
0.60708629 0.08794306 0.34252462
0.43055589 0.17568889 0.29281102
0.57656830 0.26136774 0.27706595
0.43812604 0.06489158 0.46868741
0.55038628 0.04778662 0.66900838
0.38907279 0.19938878 0.58331504
0.59627356 0.19834315 0.55809932
0.49593473 0.18113769 0.79347195
0.54352462 0.02737130 0.87703874
0.65828261 0.21653472 0.73916524
0.48680823 0.38452517 0.03557712
0.42924679 0.53083149 0.14940335
0.41814454 0.70281650 0.15129708
0.61039605 0.66999702 0.88840136
0.40308850 0.35056023 0.21680765
0.58530103 0.40817526 0.42521839
0.54075012 0.63215126 0.28184265
0.41748096 0.36726956 0.62084992
0.60487628 0.39396896 0.63462009
0.50237228 0.51651557 0.56667535
0.61961521 0.59974585 0.44619443
0.51158128 0.37321257 0.79532566
0.52721420 0.52439080 0.91959502
0.45447582 0.52946195 0.74202205
0.62003073 0.57681581 0.72876565
0.59122255 0.62602120 0.09063403
0.35942633 0.79178264 -0.02912619
0.53445552 0.84852830 0.36508938
0.64216222 0.96106148 0.18578888
0.36633407 0.73291685 0.50556809
0.66210081 0.78838325 0.44192724
0.28937553 0.90706256 0.58179351
0.62565382 0.93954197 0.46682948
0.30249698 0.62232029 0.64121771
0.52769936 0.74328957 0.76009894
0.35849126 0.80806848 0.71598652
0.70834992 -0.00184753 0.95833832
0.78487736 0.16179547 0.02226788
0.80031219 0.30600509 0.12171829
0.94283848 0.21029591 0.01255612
0.80270485 0.14189253 0.23265850
0.96592676 0.06143959 0.27598616
0.87221647 0.17149694 0.42982627
0.75613219 0.06602625 0.54488026
0.87665750 0.18152834 0.63259289
0.95730619 0.54861279 0.61794705
0.62069444 0.89304509 0.72584085
0.90323589 0.02798661 0.93964075
0.85781985 0.33987723 0.88723169
0.76678262 0.44790959 0.03028463
0.01678265 0.45089377 0.16982744
0.88979812 0.57476366 0.09958899
0.91748852 0.49840956 0.89513297
0.72952262 0.38730266 0.30654264
0.88239439 0.46128299 0.28120696
0.73700730 0.56601154 0.29967757
0.94293766 0.62824580 0.29143790
0.75664433 0.43952084 0.49452564
0.88031841 0.40779229 0.63681297
0.75909656 0.56932652 0.63937952
0.87123292 0.54389143 0.45402503
0.02345665 0.35387931 0.96964862
0.76807615 0.56538907 0.90719386
0.06994369 0.59173572 0.78349451
0.75493070 0.69642988 0.03722521
0.93994525 0.75854871 0.11930220
0.79463250 0.00079669 0.11912080
0.68959315 0.72889536 0.25379001
0.06904072 0.77083665 0.28158299
0.76263072 0.99986794 0.33542592
0.77733882 0.82507153 0.15738602
0.81471472 0.80839519 0.32107779
0.84378614 0.70279103 0.47616013
0.68971763 0.70628790 0.66550022
0.80448243 0.89433889 0.50018347
0.73865955 0.79644748 0.82497183
0.81190494 0.86293836 0.98873402
0.85104362 0.93409102 0.75975134
KC2P opt. all (VASP)
1
14.043087 0.046022 0.208140
0.049974 14.575435 -0.128647
0.169654 -0.108082 12.540164
Si C O
67 22 127
Direct configuration= 63
0.01556346 -0.00256364 0.95626580
0.06477409 0.04578201 0.20490358
0.19397150 0.18274877 0.34530433
0.97397849 0.16122583 0.69502288
0.18746467 0.18564423 0.65007076
0.97054978 0.94209528 0.73274708
0.17690354 0.13322308 0.88349116
0.12113731 0.40636838 0.01978369
0.18770448 0.57359983 0.13087144
0.01574116 0.33642553 0.17897452
0.17001959 0.54182622 0.38244731
-0.00647213 0.44245959 0.64547746
0.26834078 0.44219116 0.85160880
0.95176622 0.28233359 0.91466835
0.08824036 0.49844941 0.84531589
0.86812802 0.58027795 0.97080017
0.19637967 0.88748009 0.09429110
0.05004219 0.73890043 0.15714204
0.12383553 0.86148923 0.32808180
0.96063383 0.62969586 0.42532260
0.05407335 0.81470530 0.53879750
0.09385897 0.69535274 0.81870922
0.30368179 0.07378471 0.04698269
0.59016023 0.21916988 0.14305797
0.44770079 0.90165408 0.28391979
0.49135727 0.09220903 0.35059905
0.34019970 0.11244281 0.51864296
0.57243093 0.15791672 0.68321439
0.25356315 0.85350615 0.69502840
0.49862329 0.12895966 0.91162605
0.46783856 0.42509819 0.15559230
0.49368328 0.62179140 0.16348021
0.36992755 0.27257305 0.30072482
0.53460988 0.51930848 0.44012877
0.14613016 0.34812295 0.48502408
0.49595469 0.43798922 0.66615876
0.35849832 0.30112808 0.54772383
0.47706192 0.42578084 0.91751830
0.28063387 0.69791777 0.94409081
0.64219282 0.69425307 0.00708921
0.39069754 0.79966868 0.09816695
0.31255326 0.83054142 0.48525003
0.33198041 0.62521939 0.51441743
0.33461761 0.57300832 0.74897617
0.41907308 0.78266874 0.82472032
0.70164599 0.93346510 0.07344657
0.86198293 0.21294213 0.11446476
0.69785429 0.05784756 0.24232012
0.90220162 0.15631675 0.30426524
0.74194638 0.98495243 0.46081456
0.79973740 0.17257615 0.53486406
0.53367315 -0.03227221 0.76252582
0.80242469 0.05453795 0.00247655
0.72356586 0.34696788 0.04282435
0.93946026 0.53677309 0.20737697
0.61969793 0.36406093 0.28918629
0.78941811 0.47663882 0.35844318
0.66666500 0.36301494 0.52325628
0.84607811 0.50650313 0.57851102
0.62165150 0.31659318 0.78925338
0.80464055 0.44801782 0.89705560
0.51654456 0.61086705 0.83448761
0.84509730 0.76665230 0.05051819
0.64902467 0.63456217 0.32425979
0.78949910 0.79300142 0.45209835
0.63947498 0.78511702 0.75734608
0.83002934 0.86053228 0.85407887
0.15765946 0.17475520 0.07613626
0.24910339 0.84392642 0.36416054
0.15453439 0.78430164 0.63091365
0.14778881 0.86205653 0.87887923
0.18383680 0.76085684 0.87862716
0.03432669 0.89212217 0.85982488
0.39432029 0.14378984 0.99075883
0.41110728 0.53166453 0.46834463
0.38303972 0.65677202 0.85013521
0.54525050 0.80105918 0.01379248
0.62238802 0.83715899 0.02803950
0.34089350 0.86651298 0.35343832
0.60635032 0.86146974 0.42376729
0.42194947 0.91142708 0.81182824
0.94578185 0.24933969 0.22751114
0.69030347 0.24210409 0.52987553
0.67053910 0.33288931 0.91406162
0.70454083 0.39349453 0.83542669
0.95789807 0.82136654 0.86853036
0.75973293 0.78482794 0.24613741
0.68800214 0.61611965 0.68045787
0.97901175 0.73345879 0.88046933
0.08256170 0.07147403 0.88888253
0.08239818 0.14408277 0.11663424
0.12117237 0.32602197 0.12305530
0.23993742 0.15908682 0.11527708
0.13792280 0.10117106 0.29183119
0.27476644 0.13572637 0.41932571
0.12374157 0.25647491 0.41602687
0.25876888 0.25551027 0.27682192
0.07555459 0.18540157 0.62575269
0.25122185 0.09649741 0.60865996
0.98155008 0.22255734 0.80436210
0.37546231 0.31705788 0.42238244
0.98487753 0.04967129 0.70554434
0.26850398 0.07371178 0.92013353
0.15777520 0.21185772 0.97894138
0.20255918 0.19318126 0.77768190
0.07624973 0.50827347 0.97260157
0.20518746 0.46977960 0.08327595
0.08001106 0.62902398 0.14140191
0.25474619 0.64265139 0.05749874
0.05509961 0.38338780 0.55394135
0.19256630 0.43296080 0.42064831
0.05813384 0.55934090 0.41463479
0.20810336 0.55797722 0.25973995
0.05635760 0.42553744 0.75120824
0.23150055 0.29313441 0.57711768
0.18171061 0.38000310 0.89597941
0.23437439 0.61394809 0.44907206
0.36311577 0.42113847 0.91247414
0.22057164 0.54711433 0.85896267
0.90227092 0.68898717 0.93764734
0.29686305 0.45956407 0.72602350
0.17872976 0.91434133 0.96536086
0.28076240 0.82257445 0.14199708
0.03142875 0.99570272 0.08508244
0.25964066 0.98764111 0.11008417
0.11327838 0.80465777 0.08482430
0.11942157 0.93885442 0.23076050
0.45662927 0.87410568 0.15897399
0.01452170 0.71866870 0.48803136
-0.01305757 0.87159446 0.62905617
0.07034863 0.88936855 0.44271481
0.10363395 0.72377129 0.68266127
0.19333422 0.91413127 0.78425502
0.53120291 0.18626058 0.03093028
0.64789306 0.12762506 0.15414513
0.55660353 0.44663725 0.23740434
0.62998509 0.32384454 0.12111155
0.45475432 0.00868659 0.27635683
0.60672452 0.08782555 0.34261352
0.43007945 0.17568746 0.29382494
0.57631380 0.26134726 0.27652890
0.43777204 0.06435560 0.46900050
0.55088869 0.04752960 0.66920702
0.38879110 0.19942590 0.58323245
0.59655254 0.19830732 0.55798711
0.49622796 0.18099085 0.79351526
0.54367195 0.02734715 0.87734705
0.65828911 0.21647621 0.73941757
0.48741005 0.38461788 0.03555975
0.42931598 0.53057138 0.14906587
0.41835361 0.70295968 0.15087867
0.61061936 0.67006030 0.88815176
0.40323280 0.35022929 0.21679618
0.58549439 0.40796108 0.42504616
0.54058101 0.63210200 0.28182774
0.41721878 0.36739916 0.62116139
0.60487218 0.39382998 0.63460408
0.50254843 0.51626248 0.56661999
0.61949033 0.59964225 0.44607043
0.51156435 0.37311836 0.79511979
0.52764051 0.52423576 0.91949790
0.45464657 0.52958905 0.74204555
0.62035137 0.57689992 0.72870709
0.59125265 0.62569830 0.09057819
0.35975993 0.79165791 -0.02914776
0.53426273 0.84853084 0.36486840
0.64244853 0.96107697 0.18619681
0.36637915 0.73284688 0.50656518
0.66167891 0.78829011 0.44207882
0.28924736 0.90700812 0.58207701
0.62522919 0.93965603 0.46668714
0.30207966 0.62180082 0.64136838
0.52757574 0.74327271 0.75979195
0.35802010 0.80760030 0.71615591
0.70855669 -0.00203185 0.95870676
0.78492058 0.16178020 0.02267279
0.80087092 0.30638658 0.12141605
0.94277499 0.21023862 0.01222028
0.80243459 0.14224451 0.23311744
0.96590228 0.06167802 0.27584838
0.87227880 0.17174596 0.42998390
0.75610832 0.06632341 0.54491636
0.87660619 0.18167487 0.63283123
0.95725035 0.54828706 0.61806554
0.62069510 0.89263064 0.72611812
0.90320913 0.02787995 0.93937671
0.85796138 0.33993011 0.88662133
0.76691767 0.44814216 0.02976167
0.01714289 0.45153259 0.17051991
0.88967191 0.57495821 0.09939002
0.91775784 0.49863117 0.89500236
0.72980817 0.38680862 0.30656744
0.88214998 0.46138559 0.28115227
0.73672949 0.56564203 0.29946378
0.94250466 0.62848905 0.29167873
0.75649583 0.43938792 0.49447755
0.88007110 0.40779823 0.63692277
0.75955817 0.56943496 0.63936291
0.87124466 0.54383643 0.45412104
0.02361769 0.35378679 0.96977748
0.76819208 0.56525893 0.90672485
0.06992629 0.59157523 0.78330694
0.75472258 0.69595682 0.03744657
0.94013908 0.75875320 0.11919734
0.79497749 0.00089295 0.11949242
0.68927425 0.72853531 0.25385273
0.06954349 0.77162586 0.28033101
0.76248429 0.00002695 0.33589895
0.77709186 0.82455866 0.15734164
0.81402232 0.80823380 0.32139666
0.84299929 0.70259723 0.47660074
0.69009100 0.70614069 0.66568742
0.80374381 0.89416559 0.50051638
0.73859742 0.79665797 0.82557310
0.81322067 0.86248228 0.98864893
0.85060268 0.93470041 0.76038490
KC2P opt. all (VASP)
1
14.049633 0.049907 0.203124
0.054125 14.572897 -0.131414
0.165185 -0.110353 12.543307
Si C O
67 22 127
Direct configuration= 64
0.01579166 -0.00226884 0.95614577
0.06476454 0.04616478 0.20496316
0.19368849 0.18307340 0.34532524
0.97421248 0.16142241 0.69504259
0.18708181 0.18558881 0.65021197
0.96967840 0.94236202 0.73191060
0.17728855 0.13317641 0.88319614
0.12139274 0.40583942 0.01970911
0.18701561 0.57371112 0.13034232
0.01552539 0.33744071 0.17919642
0.16995871 0.54209236 0.38284452
-0.00668333 0.44174095 0.64554771
0.26878128 0.44249225 0.85277226
0.95192280 0.28222432 0.91462534
0.08773229 0.49840442 0.84547156
0.86774350 0.58012641 0.97029171
0.19619491 0.88807045 0.09239730
0.05078938 0.74000781 0.15512523
0.12382213 0.86251129 0.32748914
0.96054342 0.62972105 0.42540279
0.05320890 0.81489271 0.53872783
0.09362012 0.69492144 0.81940746
0.30360428 0.07402421 0.04627182
0.59068309 0.21893677 0.14306336
0.44659158 0.90160178 0.28287167
0.49081779 0.09193314 0.35120791
0.33955268 0.11248272 0.51899924
0.57278234 0.15740504 0.68307123
0.25306687 0.85247456 0.69444748
0.49877933 0.12913125 0.91177989
0.46800440 0.42496474 0.15581012
0.49333577 0.62163029 0.16347247
0.36939652 0.27294815 0.30143272
0.53424925 0.51896465 0.43992988
0.14594680 0.34819466 0.48509563
0.49577510 0.43813673 0.66633598
0.35781454 0.30169407 0.54814093
0.47767569 0.42559901 0.91782442
0.28040924 0.69813171 0.94391977
0.64163315 0.69370152 0.00735311
0.38991999 0.79964529 0.09793903
0.31307724 0.83032791 0.48495502
0.33207080 0.62506361 0.51512505
0.33458535 0.57289264 0.74929407
0.41898868 0.78284172 0.82459940
0.70274142 0.93346536 0.07472119
0.86226293 0.21337616 0.11465306
0.69736618 0.05802392 0.24349057
0.90242831 0.15693090 0.30413079
0.74124699 0.98492832 0.46149150
0.79996231 0.17262549 0.53476251
0.53447994 -0.03236274 0.76330721
0.80284451 0.05431111 0.00275773
0.72434895 0.34748680 0.04242331
0.93825916 0.53716841 0.20772524
0.62008571 0.36355818 0.28881050
0.78950677 0.47633899 0.35842719
0.66680498 0.36293132 0.52291670
0.84697434 0.50638238 0.57881277
0.62169908 0.31617142 0.78912708
0.80509003 0.44797818 0.89612668
0.51676442 0.61079145 0.83455374
0.84546174 0.76567412 0.05068041
0.64855113 0.63390478 0.32402465
0.78811222 0.79272316 0.45285069
0.63943516 0.78432274 0.75884292
0.83080234 0.85978893 0.85414565
0.15782744 0.17500459 0.07629168
0.24842936 0.84515748 0.36571743
0.15372314 0.78369607 0.63005763
0.14846381 0.86255018 0.87674977
0.18488358 0.76120137 0.87626880
0.03456387 0.89263523 0.85816563
0.39490064 0.14370259 0.99048453
0.41101304 0.53149430 0.46924280
0.38279409 0.65682807 0.85047306
0.54611977 0.79977137 0.01376627
0.62491837 0.83859564 0.02893971
0.34172415 0.86671997 0.35389760
0.60628611 0.86128258 0.42387758
0.42275553 0.91121179 0.81158689
0.94615701 0.24950166 0.22725314
0.68903132 0.24206322 0.52941943
0.67005588 0.33324639 0.91459650
0.70468652 0.39366758 0.83567927
0.95872490 0.82237856 0.86590128
0.75922384 0.78456153 0.24675494
0.68874615 0.61633942 0.68052519
0.97916270 0.73249792 0.88090374
0.08274293 0.07168706 0.88907792
0.08298230 0.14454339 0.11688266
0.12120899 0.32614957 0.12361927
0.24051639 0.15878911 0.11542614
0.13854493 0.10100327 0.29149615
0.27459569 0.13617608 0.41890851
0.12373673 0.25615825 0.41576425
0.25818925 0.25593628 0.27729122
0.07514648 0.18631035 0.62541077
0.25052101 0.09669503 0.60845909
0.98198054 0.22211325 0.80428987
0.37492948 0.31797113 0.42274770
0.98522293 0.04965750 0.70446545
0.26894483 0.07422058 0.91982670
0.15842057 0.21166342 0.97907518
0.20232809 0.19303060 0.77759798
0.07620694 0.50824992 0.97247773
0.20530770 0.46987248 0.08260590
0.08033388 0.63046296 0.14077726
0.25492676 0.64292036 0.05729514
0.05471174 0.38320646 0.55411439
0.19247578 0.43306842 0.42091823
0.05800501 0.55928980 0.41509710
0.20728260 0.55804650 0.25947392
0.05548363 0.42496697 0.75181500
0.23118983 0.29363457 0.57746942
0.18219574 0.37986849 0.89609325
0.23474218 0.61434443 0.44863147
0.36366889 0.42217431 0.91413712
0.22098769 0.54739413 0.85959259
0.90087449 0.69056685 0.93781089
0.29763045 0.45907973 0.72755353
0.17894496 0.91507243 0.96355140
0.28022002 0.82218062 0.14157470
0.03102609 0.99590197 0.08501032
0.25988416 0.98748804 0.10938834
0.11366624 0.80608829 0.08183745
0.11954835 0.93957130 0.23032048
0.45680468 0.87384143 0.15871085
0.01366718 0.71916200 0.48666209
-0.01449816 0.87108669 0.62879511
0.07033797 0.88929384 0.44232891
0.10282617 0.72336782 0.68213108
0.19339861 0.91402428 0.78346204
0.53177069 0.18611396 0.03061613
0.64766224 0.12676132 0.15448177
0.55689700 0.44643575 0.23765237
0.63123309 0.32356758 0.12152798
0.45454288 0.00895911 0.27687001
0.60608100 0.08771527 0.34296985
0.42926967 0.17581586 0.29596129
0.57571762 0.26116092 0.27532784
0.43703792 0.06334088 0.46947707
0.55205906 0.04705973 0.66963135
0.38838676 0.19958798 0.58302335
0.59696022 0.19788068 0.55806291
0.49686388 0.18090130 0.79338209
0.54423697 0.02714294 0.87795154
0.65837978 0.21634307 0.73986575
0.48882880 0.38472938 0.03567125
0.42930119 0.52986545 0.14839450
0.41878773 0.70304468 0.15019951
0.61125499 0.67010758 0.88760009
0.40342078 0.34945885 0.21669740
0.58587809 0.40742328 0.42487711
0.54021074 0.63197541 0.28181859
0.41675586 0.36762956 0.62164413
0.60480161 0.39335350 0.63436872
0.50263296 0.51589732 0.56684981
0.61914196 0.59926858 0.44564747
0.51129949 0.37297922 0.79487523
0.52852536 0.52394365 0.91907232
0.45498052 0.52995434 0.74215868
0.62096966 0.57675084 0.72844333
0.59105459 0.62495462 0.09046430
0.36040165 0.79146108 -0.02907063
0.53402135 0.84845437 0.36432245
0.64298405 0.96105210 0.18706078
0.36645680 0.73297168 0.50835766
0.66083993 0.78845071 0.44252130
0.28905232 0.90677848 0.58268372
0.62447436 0.93981312 0.46635763
0.30135373 0.62046476 0.64174191
0.52708965 0.74311938 0.75919638
0.35726831 0.80691192 0.71644447
0.70906729 -0.00262060 0.95944400
0.78500204 0.16119770 0.02355846
0.80219871 0.30715249 0.12072415
0.94271479 0.21009470 0.01167860
0.80187903 0.14297785 0.23419186
0.96580359 0.06195978 0.27569825
0.87257470 0.17212490 0.43006658
0.75585840 0.06664946 0.54511061
0.87651242 0.18225435 0.63328827
0.95686291 0.54763555 0.61818433
0.62070265 0.89175792 0.72656469
0.90302331 0.02762086 0.93894122
0.85837351 0.33984603 0.88553322
0.76715240 0.44840791 0.02880351
0.01772514 0.45305351 0.17198148
0.88964341 0.57537304 0.09890051
0.91830464 0.49918693 0.89470302
0.73009691 0.38576096 0.30672248
0.88164142 0.46159672 0.28090460
0.73620268 0.56488655 0.29915276
0.94160877 0.62893056 0.29208358
0.75626549 0.43936725 0.49399608
0.87944268 0.40773112 0.63697927
0.76050709 0.56973177 0.63960967
0.87104444 0.54330426 0.45420823
0.02410461 0.35357692 0.96990650
0.76858813 0.56534004 0.90554685
0.06957022 0.59152941 0.78298975
0.75410221 0.69491504 0.03815200
0.94035349 0.75910250 0.11938738
0.79578099 0.00079706 0.12021709
0.68863329 0.72779456 0.25412381
0.07037680 0.77303151 0.27822526
0.76203003 0.00043017 0.33719611
0.77657333 0.82322337 0.15810169
0.81253897 0.80792061 0.32180813
0.84139261 0.70226634 0.47757500
0.69070610 0.70591890 0.66624346
0.80220895 0.89427931 0.50143359
0.73824011 0.79699941 0.82644085
0.81594370 0.86149644 0.98830489
0.85032513 0.93570958 0.76177445
KC2P opt. all (VASP)
1
14.051200 0.050837 0.201923
0.055119 14.572290 -0.132077
0.164115 -0.110896 12.544059
Si C O
67 22 127
Direct configuration= 65
0.01584623 -0.00219826 0.95611708
0.06476223 0.04625645 0.20497744
0.19362074 0.18315116 0.34533023
0.97426846 0.16146947 0.69504734
0.18699020 0.18557556 0.65024574
0.96946978 0.94242592 0.73171031
0.17738067 0.13316520 0.88312556
0.12145390 0.40571273 0.01969126
0.18685071 0.57373779 0.13021561
0.01547370 0.33768383 0.17924957
0.16994415 0.54215611 0.38293961
-0.00673381 0.44156888 0.64556447
0.26888676 0.44256436 0.85305081
0.95196027 0.28219814 0.91461505
0.08761072 0.49839369 0.84550877
0.86765145 0.58009012 0.97016996
0.19615051 0.88821176 0.09194401
0.05096795 0.74027287 0.15464262
0.12381880 0.86275602 0.32734733
0.96052179 0.62972709 0.42542198
0.05300201 0.81493764 0.53871108
0.09356304 0.69481821 0.81957454
0.30358566 0.07408154 0.04610167
0.59080823 0.21888092 0.14306468
0.44632605 0.90158929 0.28262069
0.49068875 0.09186713 0.35135359
0.33939787 0.11249233 0.51908445
0.57286646 0.15728248 0.68303696
0.25294814 0.85222754 0.69430832
0.49881667 0.12917233 0.91181674
0.46804411 0.42493278 0.15586227
0.49325262 0.62159173 0.16347057
0.36926946 0.27303803 0.30160213
0.53416296 0.51888233 0.43988222
0.14590292 0.34821185 0.48511274
0.49573212 0.43817207 0.66637839
0.35765090 0.30182966 0.54824073
0.47782260 0.42555544 0.91789775
0.28035545 0.69818295 0.94387882
0.64149928 0.69356949 0.00741620
0.38973390 0.79963973 0.09788439
0.31320262 0.83027674 0.48488444
0.33209250 0.62502632 0.51529443
0.33457766 0.57286495 0.74937015
0.41896846 0.78288314 0.82457046
0.70300366 0.93346540 0.07502639
0.86232992 0.21348008 0.11469818
0.69724944 0.05806622 0.24377069
0.90248250 0.15707794 0.30409866
0.74107967 0.98492261 0.46165347
0.80001612 0.17263729 0.53473823
0.53467308 -0.03238445 0.76349431
0.80294501 0.05425677 0.00282506
0.72453628 0.34761099 0.04232742
0.93797173 0.53726317 0.20780850
0.62017851 0.36343776 0.28872056
0.78952801 0.47626719 0.35842336
0.66683845 0.36291127 0.52283542
0.84718884 0.50635342 0.57888508
0.62171049 0.31607042 0.78909683
0.80519752 0.44796863 0.89590438
0.51681705 0.61077333 0.83456959
0.84554904 0.76543987 0.05071922
0.64843783 0.63374738 0.32396829
0.78778041 0.79265664 0.45303062
0.63942580 0.78413260 0.75920116
0.83098738 0.85961088 0.85416167
0.15786763 0.17506430 0.07632891
0.24826809 0.84545237 0.36609009
0.15352897 0.78355107 0.62985263
0.14862514 0.86266827 0.87624015
0.18513388 0.76128372 0.87570443
0.03462047 0.89275802 0.85776853
0.39503951 0.14368165 0.99041893
0.41099057 0.53145357 0.46945777
0.38273533 0.65684152 0.85055390
0.54632789 0.79946294 0.01376001
0.62552388 0.83893954 0.02915551
0.34192295 0.86676950 0.35400763
0.60627077 0.86123778 0.42390396
0.42294842 0.91116017 0.81152919
0.94624676 0.24954042 0.22719143
0.68872686 0.24205349 0.52931013
0.66994026 0.33333195 0.91472451
0.70472139 0.39370901 0.83573976
0.95892250 0.82262076 0.86527212
0.75910208 0.78449779 0.24690269
0.68892418 0.61639200 0.68054139
0.97919892 0.73226783 0.88100768
0.08278630 0.07173807 0.88912472
0.08312207 0.14465367 0.11694220
0.12121779 0.32618015 0.12375427
0.24065498 0.15871779 0.11546186
0.13869380 0.10096304 0.29141601
0.27455477 0.13628377 0.41880866
0.12373557 0.25608241 0.41570138
0.25805054 0.25603835 0.27740352
0.07504872 0.18652799 0.62532894
0.25035326 0.09674239 0.60841095
0.98208358 0.22200688 0.80427260
0.37480193 0.31818986 0.42283512
0.98530551 0.04965414 0.70420724
0.26905027 0.07434238 0.91975333
0.15857503 0.21161686 0.97910726
0.20227280 0.19299454 0.77757786
0.07619670 0.50824427 0.97244808
0.20533642 0.46989468 0.08244553
0.08041099 0.63080751 0.14062786
0.25496993 0.64298475 0.05724644
0.05461894 0.38316307 0.55415576
0.19245413 0.43309421 0.42098284
0.05797421 0.55927759 0.41520774
0.20708616 0.55806314 0.25941016
0.05527457 0.42483044 0.75196012
0.23111546 0.29375437 0.57755361
0.18231185 0.37983623 0.89612053
0.23483014 0.61443930 0.44852606
0.36380130 0.42242238 0.91453528
0.22108728 0.54746113 0.85974343
0.90054021 0.69094521 0.93784999
0.29781424 0.45896376 0.72791980
0.17899627 0.91524742 0.96311835
0.28009022 0.82208633 0.14147352
0.03092971 0.99594971 0.08499303
0.25994238 0.98745134 0.10922180
0.11375873 0.80643072 0.08112263
0.11957861 0.93974295 0.23021521
0.45684666 0.87377813 0.15864787
0.01346254 0.71928013 0.48633429
-0.01484289 0.87096518 0.62873246
0.07033540 0.88927594 0.44223654
0.10263285 0.72327123 0.68200407
0.19341396 0.91399863 0.78327223
0.53190655 0.18607880 0.03054098
0.64760710 0.12655452 0.15456227
0.55696726 0.44638749 0.23771176
0.63153180 0.32350120 0.12162776
0.45449229 0.00902440 0.27699284
0.60592704 0.08768892 0.34305508
0.42907603 0.17584673 0.29647257
0.57557487 0.26111629 0.27504028
0.43686235 0.06309795 0.46959101
0.55233920 0.04694716 0.66973300
0.38828997 0.19962682 0.58297327
0.59705781 0.19777850 0.55808107
0.49701606 0.18087981 0.79335027
0.54437224 0.02709403 0.87809627
0.65840152 0.21631120 0.73997303
0.48916832 0.38475599 0.03569808
0.42929765 0.52969638 0.14823376
0.41889156 0.70306498 0.15003699
0.61140706 0.67011885 0.88746810
0.40346581 0.34927434 0.21667373
0.58596993 0.40729447 0.42483666
0.54012214 0.63194511 0.28181635
0.41664510 0.36768478 0.62175964
0.60478474 0.39323939 0.63431236
0.50265324 0.51580988 0.56690480
0.61905859 0.59917910 0.44554617
0.51123610 0.37294591 0.79481666
0.52873710 0.52387363 0.91897053
0.45506042 0.53004180 0.74218580
0.62111762 0.57671509 0.72838025
0.59100723 0.62477655 0.09043698
0.36055523 0.79141391 -0.02905212
0.53396355 0.84843606 0.36419174
0.64311227 0.96104614 0.18726763
0.36647552 0.73300163 0.50878672
0.66063918 0.78848924 0.44262714
0.28900570 0.90672352 0.58282891
0.62429368 0.93985077 0.46627870
0.30118014 0.62014488 0.64183118
0.52697329 0.74308267 0.75905377
0.35708847 0.80674713 0.71651343
0.70918958 -0.00276159 0.95962049
0.78502164 0.16105825 0.02377043
0.80251635 0.30733579 0.12055870
0.94270035 0.21006022 0.01154893
0.80174611 0.14315353 0.23444902
0.96577994 0.06202726 0.27566232
0.87264549 0.17221563 0.43008642
0.75579858 0.06672756 0.54515709
0.87648998 0.18239314 0.63339769
0.95677025 0.54747957 0.61821269
0.62070455 0.89154895 0.72667153
0.90297883 0.02755881 0.93883695
0.85847206 0.33982583 0.88527280
0.76720848 0.44847149 0.02857421
0.01786448 0.45341773 0.17233146
0.88963652 0.57547236 0.09878335
0.91843544 0.49931997 0.89463146
0.73016609 0.38551007 0.30675956
0.88151969 0.46164730 0.28084528
0.73607664 0.56470566 0.29907822
0.94139438 0.62903636 0.29218043
0.75621033 0.43936229 0.49388081
0.87929231 0.40771509 0.63699274
0.76073418 0.56980280 0.63966884
0.87099657 0.54317684 0.45422905
0.02422117 0.35352664 0.96993742
0.76868282 0.56535940 0.90526493
0.06948499 0.59151844 0.78291379
0.75395388 0.69466564 0.03832074
0.94040479 0.75918614 0.11943291
0.79597333 0.00077407 0.12039062
0.68847998 0.72761723 0.25418859
0.07057596 0.77336798 0.27772138
0.76192139 0.00052680 0.33750657
0.77644940 0.82290368 0.15828349
0.81218405 0.80784572 0.32190645
0.84100821 0.70218725 0.47780803
0.69085335 0.70586578 0.66637660
0.80184171 0.89430668 0.50165299
0.73815464 0.79708122 0.82664854
0.81659538 0.86126019 0.98822275
0.85025875 0.93595131 0.76210708
KC2P opt. all (VASP)
1
14.054184 0.052661 0.199215
0.057077 14.570402 -0.133669
0.161698 -0.112206 12.545756
Si C O
67 22 127
Direct configuration= 66
0.01605985 -0.00175680 0.95569886
0.06480787 0.04687528 0.20503143
0.19350862 0.18361587 0.34542351
0.97440231 0.16145961 0.69497914
0.18643823 0.18564487 0.65028728
0.96874738 0.94263411 0.73069598
0.17750218 0.13325389 0.88280404
0.12169213 0.40555327 0.01958128
0.18649971 0.57390399 0.12980387
0.01557266 0.33872532 0.17961705
0.16986884 0.54241249 0.38304189
-0.00714744 0.44105702 0.64596013
0.26910447 0.44282250 0.85416675
0.95212788 0.28190828 0.91465496
0.08715306 0.49885747 0.84577713
0.86710822 0.58048510 0.96952576
0.19610567 0.88867747 0.09001817
0.05145366 0.74105049 0.15310291
0.12413765 0.86353206 0.32656733
0.96036981 0.62975959 0.42521078
0.05196694 0.81520570 0.53865566
0.09327199 0.69466583 0.81984514
0.30351381 0.07458220 0.04551130
0.59119821 0.21859506 0.14292286
0.44552934 0.90178737 0.28177163
0.49024621 0.09180948 0.35223270
0.33882588 0.11244155 0.51914111
0.57306410 0.15685512 0.68305994
0.25228365 0.85114172 0.69366280
0.49913574 0.12927008 0.91177062
0.46800703 0.42454703 0.15616455
0.49299244 0.62144796 0.16320621
0.36876080 0.27334073 0.30221455
0.53385860 0.51875985 0.43972592
0.14566987 0.34806907 0.48536402
0.49575357 0.43813813 0.66662712
0.35701820 0.30237110 0.54869441
0.47856832 0.42537052 0.91794227
0.28022265 0.69815798 0.94360720
0.64113369 0.69327068 0.00789106
0.38867350 0.79946356 0.09805460
0.31373756 0.83009122 0.48558536
0.33223013 0.62491722 0.51580672
0.33446353 0.57250410 0.75001228
0.41909702 0.78291976 0.82436127
0.70424726 0.93388394 0.07625869
0.86257597 0.21382522 0.11449360
0.69684310 0.05822335 0.24494996
0.90235892 0.15779024 0.30388318
0.74046676 0.98474876 0.46231134
0.80023999 0.17275232 0.53471472
0.53545170 -0.03265667 0.76424406
0.80342947 0.05397482 0.00309853
0.72525166 0.34791122 0.04237271
0.93680228 0.53753366 0.20808333
0.62065972 0.36303549 0.28824770
0.78936790 0.47584276 0.35841540
0.66698904 0.36258706 0.52266386
0.84779053 0.50626493 0.57931861
0.62226261 0.31592428 0.78932963
0.80599254 0.44787123 0.89507448
0.51692268 0.61070875 0.83456251
0.84562400 0.76461231 0.05068522
0.64805232 0.63302211 0.32398878
0.78634436 0.79244005 0.45401141
0.63928068 0.78317967 0.76038514
0.83174228 0.85898517 0.85408162
0.15867711 0.17545939 0.07578659
0.24721162 0.84660005 0.36698556
0.15220978 0.78290500 0.62943592
0.14941661 0.86338634 0.87387438
0.18597266 0.76144793 0.87311396
0.03455859 0.89356878 0.85621011
0.39528821 0.14358563 0.99027416
0.41096449 0.53116963 0.47010256
0.38259467 0.65702957 0.85086707
0.54933611 0.79919009 0.01407312
0.62575000 0.83954482 0.02949154
0.34233613 0.86698942 0.35448482
0.60573322 0.86102946 0.42361449
0.42355220 0.91097499 0.81110805
0.94678395 0.24964061 0.22687431
0.68763668 0.24247290 0.52884914
0.66952601 0.33382480 0.91453861
0.70451318 0.39356095 0.83602939
0.96001792 0.82208963 0.86378905
0.75825309 0.78401163 0.24674019
0.68932750 0.61639056 0.68066327
0.97895843 0.73284836 0.88168285
0.08308136 0.07192179 0.88940419
0.08287308 0.14476440 0.11744631
0.12121291 0.32642518 0.12415980
0.24110116 0.15832147 0.11559763
0.13921911 0.10077947 0.29123284
0.27423878 0.13660053 0.41864912
0.12364214 0.25586468 0.41555758
0.25765210 0.25633804 0.27774775
0.07485184 0.18739541 0.62489655
0.24986885 0.09681584 0.60811934
0.98253796 0.22165047 0.80421093
0.37421279 0.31896526 0.42337264
0.98563162 0.04970878 0.70312937
0.26949412 0.07464519 0.91934499
0.15904194 0.21147032 0.97954717
0.20198219 0.19288593 0.77728174
0.07612678 0.50826560 0.97270342
0.20536079 0.47011842 0.08192537
0.08102491 0.63187034 0.13973747
0.25499911 0.64322221 0.05690728
0.05443992 0.38294569 0.55425006
0.19235726 0.43323145 0.42124106
0.05795376 0.55921930 0.41550194
0.20605424 0.55823702 0.25915426
0.05442913 0.42426142 0.75244034
0.23083828 0.29412822 0.57783843
0.18288581 0.37970292 0.89641626
0.23513171 0.61481107 0.44833515
0.36422646 0.42326643 0.91615690
0.22157375 0.54814927 0.86024903
0.89955377 0.69210689 0.93779346
0.29851865 0.45856010 0.72913097
0.17946121 0.91586352 0.96123562
0.27943535 0.82189934 0.14116421
0.03069412 0.99594956 0.08490163
0.26022431 0.98728849 0.10858197
0.11392679 0.80788013 0.07915152
0.11978447 0.94038196 0.22996370
0.45694417 0.87339095 0.15814031
0.01256361 0.71955223 0.48495949
-0.01594712 0.87071804 0.62825964
0.07040234 0.88914930 0.44143916
0.10165302 0.72318844 0.68163012
0.19360880 0.91405034 0.78261572
0.53255292 0.18614102 0.03025981
0.64725772 0.12580543 0.15497817
0.55717194 0.44617195 0.23786696
0.63288058 0.32324406 0.12219129
0.45427541 0.00932587 0.27712888
0.60546623 0.08778966 0.34360711
0.42851100 0.17617226 0.29846715
0.57494156 0.26079601 0.27405938
0.43603416 0.06238384 0.47000875
0.55353420 0.04655492 0.67012303
0.38803016 0.19995596 0.58273191
0.59709616 0.19699149 0.55846525
0.49756258 0.18094531 0.79305807
0.54508761 0.02693431 0.87868236
0.65861869 0.21599110 0.74009186
0.49063361 0.38471017 0.03617078
0.42912919 0.52929113 0.14775194
0.41916060 0.70299070 0.14959036
0.61215633 0.67009694 0.88682207
0.40366124 0.34872002 0.21633672
0.58616973 0.40680294 0.42481661
0.53957556 0.63173364 0.28171378
0.41631380 0.36786794 0.62203956
0.60456688 0.39264967 0.63396736
0.50248785 0.51571038 0.56714197
0.61860496 0.59862872 0.44511189
0.51087667 0.37283898 0.79485141
0.52958405 0.52367546 0.91836937
0.45530981 0.53047897 0.74230586
0.62175318 0.57631865 0.72790870
0.59041240 0.62386843 0.09046660
0.36106405 0.79140354 -0.02903196
0.53416000 0.84832141 0.36376460
0.64362033 0.96093524 0.18811062
0.36645420 0.73317574 0.51016409
0.66010586 0.78869321 0.44326647
0.28894468 0.90622264 0.58310546
0.62382875 0.93997056 0.46604049
0.30056240 0.61878782 0.64193240
0.52641964 0.74269919 0.75864200
0.35669656 0.80633820 0.71672859
0.70983247 -0.00348536 0.96036035
0.78512487 0.16032268 0.02474767
0.80380851 0.30821544 0.11973640
0.94264694 0.20987469 0.01131238
0.80129677 0.14383867 0.23553935
0.96568746 0.06214846 0.27563751
0.87308206 0.17245458 0.42997592
0.75541554 0.06678887 0.54549980
0.87637705 0.18316169 0.63370393
0.95648240 0.54699954 0.61827389
0.62069365 0.89080100 0.72702038
0.90292996 0.02732571 0.93860692
0.85901159 0.33967326 0.88445348
0.76758147 0.44876287 0.02780112
0.01821020 0.45481307 0.17366799
0.88985806 0.57583282 0.09833541
0.91891769 0.49978939 0.89426861
0.73027219 0.38457847 0.30701134
0.88112650 0.46171006 0.28037565
0.73565069 0.56395389 0.29893481
0.94060760 0.62928016 0.29240569
0.75609615 0.43950657 0.49316944
0.87879837 0.40738509 0.63696661
0.76168105 0.57005533 0.64010414
0.87077329 0.54242428 0.45410685
0.02463163 0.35324054 0.96986524
0.76911973 0.56567709 0.90385980
0.06896736 0.59142718 0.78271980
0.75354545 0.69382755 0.03917676
0.94056011 0.75943454 0.12001316
0.79689152 0.00033461 0.12088918
0.68802661 0.72705751 0.25466143
0.07112929 0.77434117 0.27613747
0.76142770 0.00102677 0.33869130
0.77619336 0.82174061 0.15899611
0.81121694 0.80780357 0.32293439
0.83958098 0.70194062 0.47875541
0.69123005 0.70610467 0.66713655
0.80053372 0.89448253 0.50266818
0.73794770 0.79730816 0.82724175
0.81899493 0.86029282 0.98808699
0.85052737 0.93658946 0.76332907
KC2P opt. all (VASP)
1
14.055615 0.053535 0.197917
0.058016 14.569498 -0.134432
0.160540 -0.112834 12.546570
Si C O
67 22 127
Direct configuration= 67
0.01616219 -0.00154513 0.95549842
0.06482971 0.04717204 0.20505735
0.19345484 0.18383873 0.34546824
0.97446647 0.16145487 0.69494646
0.18617362 0.18567814 0.65030715
0.96840098 0.94273395 0.73020963
0.17756039 0.13329640 0.88264992
0.12180633 0.40547678 0.01952856
0.18633141 0.57398369 0.12960645
0.01562006 0.33922476 0.17979330
0.16983273 0.54253544 0.38309093
-0.00734566 0.44081161 0.64614974
0.26920891 0.44294632 0.85470178
0.95220825 0.28176928 0.91467408
0.08693366 0.49907991 0.84590576
0.86684773 0.58067451 0.96921689
0.19608398 0.88890072 0.08909492
0.05168631 0.74142329 0.15236485
0.12429038 0.86390415 0.32619347
0.96029693 0.62977517 0.42510952
0.05147073 0.81533430 0.53862900
0.09313249 0.69459278 0.81997483
0.30347928 0.07482226 0.04522829
0.59138517 0.21845795 0.14285489
0.44514732 0.90188237 0.28136451
0.49003415 0.09178190 0.35265411
0.33855169 0.11241723 0.51916821
0.57315887 0.15665018 0.68307095
0.25196513 0.85062103 0.69335319
0.49928868 0.12931693 0.91174855
0.46798931 0.42436207 0.15630944
0.49286771 0.62137902 0.16307944
0.36851699 0.27348595 0.30250811
0.53371269 0.51870113 0.43965095
0.14555819 0.34800062 0.48548446
0.49576388 0.43812187 0.66674637
0.35671489 0.30263080 0.54891189
0.47892582 0.42528180 0.91796369
0.28015897 0.69814601 0.94347696
0.64095849 0.69312742 0.00811866
0.38816520 0.79937914 0.09813607
0.31399406 0.83000225 0.48592143
0.33229616 0.62486491 0.51605233
0.33440889 0.57233110 0.75032008
0.41915862 0.78293730 0.82426099
0.70484349 0.93408463 0.07684963
0.86269389 0.21399071 0.11439557
0.69664839 0.05829878 0.24551529
0.90229960 0.15813181 0.30377991
0.74017300 0.98466545 0.46262667
0.80034730 0.17280747 0.53470348
0.53582504 -0.03278722 0.76460356
0.80366176 0.05383960 0.00322966
0.72559458 0.34805514 0.04239452
0.93624168 0.53766345 0.20821498
0.62089039 0.36284254 0.28802102
0.78929118 0.47563924 0.35841153
0.66706123 0.36243158 0.52258160
0.84807901 0.50622248 0.57952651
0.62252732 0.31585417 0.78944129
0.80637359 0.44782444 0.89467669
0.51697332 0.61067778 0.83455912
0.84565999 0.76421545 0.05066888
0.64786756 0.63267433 0.32399851
0.78565604 0.79233632 0.45448146
0.63921127 0.78272276 0.76095268
0.83210420 0.85868507 0.85404329
0.15906508 0.17564878 0.07552670
0.24670517 0.84715052 0.36741483
0.15157739 0.78259524 0.62923597
0.14979578 0.86373054 0.87274032
0.18637452 0.76152652 0.87187215
0.03452875 0.89395751 0.85546302
0.39540742 0.14353956 0.99020477
0.41095205 0.53103350 0.47041166
0.38252725 0.65711977 0.85101720
0.55077823 0.79905909 0.01422353
0.62585838 0.83983508 0.02965269
0.34253422 0.86709488 0.35471366
0.60547553 0.86092958 0.42347564
0.42384161 0.91088613 0.81090620
0.94704144 0.24968861 0.22672234
0.68711400 0.24267407 0.52862805
0.66932738 0.33406116 0.91444948
0.70441340 0.39348997 0.83616822
0.96054296 0.82183480 0.86307812
0.75784612 0.78377854 0.24666217
0.68952085 0.61638985 0.68072175
0.97884315 0.73312679 0.88200655
0.08322281 0.07200989 0.88953821
0.08275376 0.14481753 0.11768797
0.12121059 0.32654270 0.12435422
0.24131509 0.15813140 0.11566274
0.13947093 0.10069140 0.29114507
0.27408727 0.13675245 0.41857263
0.12359736 0.25576028 0.41548863
0.25746110 0.25648179 0.27791275
0.07475737 0.18781137 0.62468929
0.24963660 0.09685109 0.60797950
0.98275580 0.22147953 0.80418139
0.37393037 0.31933715 0.42363033
0.98578785 0.04973492 0.70261266
0.26970684 0.07479035 0.91914930
0.15926582 0.21140004 0.97975811
0.20184287 0.19283386 0.77713973
0.07609328 0.50827584 0.97282583
0.20537242 0.47022569 0.08167601
0.08131906 0.63237995 0.13931074
0.25501306 0.64333607 0.05674470
0.05435412 0.38284147 0.55429524
0.19231084 0.43329728 0.42136486
0.05794398 0.55919135 0.41564297
0.20555953 0.55832046 0.25903148
0.05402393 0.42398861 0.75267044
0.23070541 0.29430753 0.57797497
0.18316098 0.37963898 0.89655809
0.23527623 0.61498933 0.44824368
0.36443035 0.42367123 0.91693442
0.22180695 0.54847926 0.86049152
0.89908081 0.69266402 0.93776633
0.29885645 0.45836654 0.72971167
0.17968389 0.91615885 0.96033310
0.27912141 0.82180970 0.14101585
0.03058117 0.99594949 0.08485779
0.26035942 0.98721035 0.10827525
0.11400710 0.80857509 0.07820666
0.11988309 0.94068837 0.22984319
0.45699090 0.87320526 0.15789697
0.01213255 0.71968271 0.48430031
-0.01647648 0.87059958 0.62803283
0.07043437 0.88908854 0.44105689
0.10118329 0.72314878 0.68145073
0.19370215 0.91407510 0.78230100
0.53286275 0.18617081 0.03012509
0.64709032 0.12544625 0.15517748
0.55727009 0.44606859 0.23794138
0.63352722 0.32312069 0.12246158
0.45417143 0.00947046 0.27719409
0.60524537 0.08783802 0.34387171
0.42824028 0.17632848 0.29942335
0.57463790 0.26064242 0.27358903
0.43563723 0.06204145 0.47020888
0.55410711 0.04636677 0.67031012
0.38790558 0.20011381 0.58261619
0.59711463 0.19661410 0.55864939
0.49782455 0.18097667 0.79291805
0.54543059 0.02685770 0.87896340
0.65872282 0.21583759 0.74014883
0.49133609 0.38468814 0.03639755
0.42904843 0.52909679 0.14752090
0.41928954 0.70295505 0.14937626
0.61251546 0.67008637 0.88651243
0.40375494 0.34845418 0.21617513
0.58626554 0.40656721 0.42480699
0.53931354 0.63163226 0.28166453
0.41615499 0.36795580 0.62217373
0.60446245 0.39236688 0.63380191
0.50240859 0.51566268 0.56725565
0.61838751 0.59836480 0.44490360
0.51070437 0.37278773 0.79486803
0.52999002 0.52358035 0.91808125
0.45542935 0.53068860 0.74236348
0.62205785 0.57612849 0.72768267
0.59012731 0.62343299 0.09048067
0.36130797 0.79139854 -0.02902224
0.53425415 0.84826640 0.36355984
0.64386397 0.96088206 0.18851480
0.36644409 0.73325929 0.51082443
0.65985025 0.78879107 0.44357293
0.28891549 0.90598247 0.58323801
0.62360584 0.94002802 0.46592624
0.30026638 0.61813709 0.64198078
0.52615423 0.74251531 0.75844451
0.35650874 0.80614214 0.71683167
0.71014077 -0.00383245 0.96071507
0.78517449 0.15996999 0.02521614
0.80442781 0.30863717 0.11934237
0.94262133 0.20978572 0.01119896
0.80108141 0.14416730 0.23606207
0.96564311 0.06220659 0.27562562
0.87329133 0.17256913 0.42992301
0.75523194 0.06681831 0.54566407
0.87632288 0.18353026 0.63385078
0.95634445 0.54676937 0.61830317
0.62068850 0.89044234 0.72718757
0.90290653 0.02721392 0.93849662
0.85927018 0.33960003 0.88406073
0.76776020 0.44890254 0.02743054
0.01837594 0.45548223 0.17430887
0.88996420 0.57600564 0.09812071
0.91914881 0.50001445 0.89409473
0.73032314 0.38413174 0.30713201
0.88093797 0.46174017 0.28015046
0.73544654 0.56359340 0.29886597
0.94023044 0.62939713 0.29251362
0.75604134 0.43957574 0.49282839
0.87856161 0.40722687 0.63695402
0.76213498 0.57017639 0.64031295
0.87066630 0.54206340 0.45404820
0.02482842 0.35310331 0.96983066
0.76932904 0.56582936 0.90318622
0.06871921 0.59138344 0.78262673
0.75334978 0.69342570 0.03958706
0.94063460 0.75955368 0.12029137
0.79733175 0.00012383 0.12112826
0.68780936 0.72678915 0.25488804
0.07139434 0.77480776 0.27537825
0.76119109 0.00126661 0.33925926
0.77607076 0.82118291 0.15933765
0.81075343 0.80778346 0.32342709
0.83889689 0.70182247 0.47920943
0.69141068 0.70621925 0.66750094
0.79990678 0.89456698 0.50315475
0.73784853 0.79741702 0.82752613
0.82014527 0.85982878 0.98802210
0.85065621 0.93689552 0.76391498
KC2P opt. all (VASP)
1
14.059609 0.052754 0.195569
0.057269 14.569177 -0.136032
0.158484 -0.114198 12.547781
Si C O
67 22 127
Direct configuration= 68
0.01617894 -0.00121295 0.95516875
0.06493014 0.04792177 0.20507593
0.19329145 0.18392168 0.34541566
0.97437167 0.16141891 0.69452687
0.18567204 0.18583617 0.64993678
0.96786367 0.94297124 0.72914417
0.17759643 0.13343756 0.88235725
0.12209230 0.40562290 0.01940350
0.18632568 0.57428794 0.12933639
0.01587581 0.34029825 0.18050140
0.16979158 0.54278532 0.38294139
-0.00789258 0.44030893 0.64668561
0.26959450 0.44328431 0.85601227
0.95254458 0.28132202 0.91463524
0.08628587 0.49955013 0.84613120
0.86633037 0.58159921 0.96868285
0.19645470 0.88948823 0.08718043
0.05221804 0.74230424 0.15122317
0.12456329 0.86453388 0.32521868
0.95995467 0.62959903 0.42457392
0.05037945 0.81561216 0.53774869
0.09267133 0.69478336 0.81972857
0.30355855 0.07510760 0.04499253
0.59175411 0.21814198 0.14254165
0.44480888 0.90242001 0.28074842
0.48961112 0.09192304 0.35384207
0.33812646 0.11250616 0.51888076
0.57344234 0.15634809 0.68331340
0.25118118 0.84930704 0.69276460
0.49985158 0.12929714 0.91145166
0.46793544 0.42394041 0.15660975
0.49251674 0.62092321 0.16275130
0.36813416 0.27378885 0.30320234
0.53340541 0.51839492 0.43965552
0.14538970 0.34776828 0.48566863
0.49598050 0.43785326 0.66702423
0.35616646 0.30303013 0.54933032
0.47971672 0.42507668 0.91812865
0.28025771 0.69790236 0.94297321
0.64036986 0.69287830 0.00863160
0.38698767 0.79911236 0.09886717
0.31429942 0.83012882 0.48656608
0.33241738 0.62474719 0.51639955
0.33430588 0.57192268 0.75123049
0.41940838 0.78278700 0.82394574
0.70577552 0.93461131 0.07808540
0.86305965 0.21414785 0.11399333
0.69622356 0.05847682 0.24704158
0.90203955 0.15869376 0.30358599
0.73938137 0.98448411 0.46349880
0.80024260 0.17302611 0.53458438
0.53672978 -0.03326084 0.76515355
0.80426554 0.05318173 0.00359277
0.72592306 0.34825345 0.04240852
0.93522896 0.53806562 0.20834741
0.62109263 0.36225784 0.28741680
0.78886329 0.47501456 0.35859517
0.66701666 0.36239017 0.52243769
0.84795286 0.50627985 0.57970989
0.62299794 0.31564940 0.78930570
0.80727939 0.44762425 0.89382698
0.51691584 0.61069637 0.83442010
0.84561475 0.76338537 0.05078564
0.64745138 0.63192988 0.32395493
0.78418207 0.79235818 0.45561350
0.63881981 0.78172226 0.76190898
0.83271439 0.85808783 0.85379405
0.15901627 0.17533360 0.07600488
0.24702824 0.84830080 0.36807417
0.15005884 0.78223516 0.62890852
0.15050845 0.86486733 0.87014025
0.18714194 0.76163747 0.86903072
0.03434947 0.89468815 0.85384446
0.39549786 0.14349043 0.99004079
0.41091630 0.53068618 0.47092223
0.38252441 0.65731495 0.85127744
0.55293958 0.79786233 0.01419483
0.62752236 0.84170011 0.03036264
0.34134420 0.86704493 0.35565268
0.60476467 0.86116180 0.42319897
0.42427609 0.91076971 0.81044175
0.94779950 0.24996056 0.22621477
0.68668812 0.24273084 0.52817857
0.66916039 0.33453453 0.91465691
0.70437057 0.39355514 0.83630624
0.96155030 0.82119391 0.86232494
0.75720851 0.78300042 0.24781934
0.68995783 0.61619264 0.68076552
0.97896753 0.73399277 0.88296309
0.08368723 0.07233339 0.88974095
0.08322722 0.14528806 0.11749010
0.12116086 0.32707647 0.12456147
0.24150944 0.15783086 0.11579470
0.14006783 0.10074209 0.29127480
0.27373371 0.13693013 0.41884344
0.12325374 0.25592868 0.41572984
0.25731179 0.25688524 0.27797109
0.07454461 0.18865678 0.62420422
0.24914365 0.09687369 0.60773530
0.98327789 0.22121764 0.80432038
0.37317257 0.32009000 0.42417707
0.98612801 0.04981690 0.70140817
0.27002472 0.07503985 0.91839800
0.15965444 0.21151463 0.97983764
0.20147551 0.19279788 0.77685660
0.07603448 0.50830482 0.97335302
0.20537394 0.47058118 0.08127309
0.08217464 0.63322631 0.13800559
0.25484761 0.64353499 0.05631958
0.05418508 0.38264750 0.55448380
0.19211286 0.43336976 0.42172263
0.05788561 0.55921768 0.41583245
0.20430063 0.55857468 0.25879449
0.05331648 0.42360135 0.75343322
0.23032233 0.29458701 0.57825105
0.18374191 0.37943077 0.89713225
0.23555534 0.61532432 0.44818151
0.36474648 0.42447530 0.91860959
0.22228412 0.54942916 0.86083755
0.89834230 0.69328133 0.93750693
0.29947644 0.45795946 0.73089510
0.18049586 0.91671516 0.95830066
0.27810449 0.82190604 0.14074730
0.03049800 0.99580064 0.08443380
0.26081191 0.98721097 0.10737376
0.11348260 0.80965985 0.07697097
0.12013699 0.94142842 0.22959729
0.45687381 0.87262490 0.15702711
0.01118852 0.72004116 0.48302611
-0.01757502 0.87065486 0.62737328
0.07033690 0.88883269 0.44027067
0.09958048 0.72291327 0.68159371
0.19413365 0.91429028 0.78139115
0.53365022 0.18643016 0.02981357
0.64660146 0.12480765 0.15561357
0.55734484 0.44579950 0.23798375
0.63516892 0.32279785 0.12319075
0.45391849 0.00969686 0.27690075
0.60482220 0.08817668 0.34468414
0.42782127 0.17684346 0.30148911
0.57396949 0.26032495 0.27282731
0.43464822 0.06151962 0.47067453
0.55536991 0.04585730 0.67082275
0.38760292 0.20048446 0.58224209
0.59681659 0.19557993 0.55917099
0.49821023 0.18106713 0.79268381
0.54627768 0.02687205 0.87963238
0.65910947 0.21542731 0.74005014
0.49295544 0.38453523 0.03689206
0.42875951 0.52895039 0.14725033
0.41924107 0.70294035 0.14900332
0.61348474 0.67008045 0.88583572
0.40380746 0.34791001 0.21578192
0.58621536 0.40620643 0.42483041
0.53865688 0.63130459 0.28153089
0.41598212 0.36822828 0.62242468
0.60402531 0.39171761 0.63351932
0.50206925 0.51579608 0.56729633
0.61789629 0.59770323 0.44463295
0.51045871 0.37261190 0.79512622
0.53092056 0.52343037 0.91734594
0.45564093 0.53117613 0.74246486
0.62263652 0.57548962 0.72705229
0.58950834 0.62240823 0.09025100
0.36177563 0.79158219 -0.02907609
0.53442758 0.84806859 0.36282084
0.64450130 0.96067198 0.18942005
0.36639588 0.73315766 0.51204871
0.65939930 0.78879227 0.44446579
0.28889767 0.90529236 0.58343538
0.62320567 0.93996376 0.46566880
0.29967887 0.61667203 0.64194381
0.52563715 0.74177702 0.75821316
0.35631084 0.80596463 0.71693634
0.71103852 -0.00464895 0.96151469
0.78529239 0.15945014 0.02646306
0.80597831 0.30962540 0.11837673
0.94256011 0.20950343 0.01110059
0.80053742 0.14484541 0.23707049
0.96546646 0.06243481 0.27569917
0.87377059 0.17275657 0.42996927
0.75484568 0.06692807 0.54622632
0.87626649 0.18445330 0.63408702
0.95640964 0.54644322 0.61846726
0.62068079 0.88961560 0.72759699
0.90311849 0.02707724 0.93839705
0.85992087 0.33948525 0.88338429
0.76839122 0.44937918 0.02661156
0.01863049 0.45666610 0.17557173
0.89034575 0.57637803 0.09748850
0.91958248 0.50048090 0.89368814
0.73058797 0.38326430 0.30744140
0.88038557 0.46149718 0.27955499
0.73501674 0.56279223 0.29881223
0.93949161 0.62941422 0.29249446
0.75587087 0.43963955 0.49211613
0.87824723 0.40657229 0.63694164
0.76308575 0.57049895 0.64096654
0.87064464 0.54128520 0.45375347
0.02515630 0.35270464 0.96955565
0.76971629 0.56621905 0.90134364
0.06806376 0.59138703 0.78247954
0.75320813 0.69274940 0.04057975
0.94053930 0.75972376 0.12098265
0.79863225 -0.00058091 0.12143462
0.68724088 0.72614631 0.25553576
0.07183206 0.77543122 0.27397819
0.76071312 0.00195176 0.34013316
0.77620868 0.82051090 0.15893025
0.80960046 0.80778150 0.32435420
0.83748218 0.70154941 0.48029577
0.69161223 0.70660482 0.66848570
0.79882814 0.89438610 0.50439115
0.73811186 0.79765893 0.82815385
0.82228803 0.85894175 0.98814316
0.85123378 0.93723654 0.76497149
KC2P opt. all (VASP)
1
14.062036 0.052279 0.194142
0.056815 14.568982 -0.137005
0.157235 -0.115027 12.548516
Si C O
67 22 127
Direct configuration= 69
0.01618910 -0.00101117 0.95496853
0.06499116 0.04837723 0.20508728
0.19319221 0.18397207 0.34538371
0.97431406 0.16139703 0.69427198
0.18536739 0.18593213 0.64971176
0.96753726 0.94311532 0.72849692
0.17761830 0.13352330 0.88217949
0.12226597 0.40571168 0.01932758
0.18632219 0.57447276 0.12917237
0.01603123 0.34095045 0.18093164
0.16976658 0.54293712 0.38285056
-0.00822470 0.44000357 0.64701101
0.26982880 0.44348972 0.85680838
0.95274883 0.28105031 0.91461164
0.08589249 0.49983579 0.84626809
0.86601615 0.58216092 0.96835846
0.19667969 0.88984506 0.08601760
0.05254090 0.74283938 0.15052981
0.12472896 0.86491640 0.32462663
0.95974676 0.62949198 0.42424853
0.04971662 0.81578088 0.53721386
0.09239124 0.69489911 0.81957895
0.30360668 0.07528094 0.04484935
0.59197813 0.21795002 0.14235140
0.44460330 0.90274658 0.28037418
0.48935432 0.09200884 0.35456364
0.33786820 0.11256015 0.51870611
0.57361451 0.15616460 0.68346068
0.25070498 0.84850873 0.69240688
0.50019341 0.12928512 0.91127139
0.46790274 0.42368426 0.15679212
0.49230355 0.62064628 0.16255191
0.36790173 0.27397288 0.30362402
0.53321878 0.51820888 0.43965824
0.14528738 0.34762713 0.48578047
0.49611207 0.43769010 0.66719301
0.35583344 0.30327273 0.54958445
0.48019705 0.42495210 0.91822893
0.28031762 0.69775432 0.94266720
0.64001241 0.69272696 0.00894309
0.38627259 0.79895029 0.09931111
0.31448494 0.83020576 0.48695770
0.33249103 0.62467570 0.51661047
0.33424338 0.57167461 0.75178346
0.41956003 0.78269568 0.82375427
0.70634169 0.93493137 0.07883620
0.86328175 0.21424330 0.11374906
0.69596569 0.05858506 0.24796866
0.90188162 0.15903513 0.30346821
0.73890066 0.98437396 0.46402846
0.80017901 0.17315893 0.53451204
0.53727928 -0.03354850 0.76548769
0.80463224 0.05278212 0.00381335
0.72612256 0.34837393 0.04241707
0.93461395 0.53830990 0.20842776
0.62121538 0.36190261 0.28704975
0.78860343 0.47463506 0.35870662
0.66698958 0.36236501 0.52235027
0.84787627 0.50631470 0.57982127
0.62328373 0.31552502 0.78922337
0.80782941 0.44750261 0.89331092
0.51688092 0.61070765 0.83433564
0.84558726 0.76288109 0.05085649
0.64719860 0.63147760 0.32392835
0.78328700 0.79237147 0.45630097
0.63858212 0.78111450 0.76248975
0.83308492 0.85772501 0.85364268
0.15898667 0.17514215 0.07629531
0.24722454 0.84899965 0.36847480
0.14913656 0.78201634 0.62870940
0.15094107 0.86555782 0.86856105
0.18760776 0.76170474 0.86730485
0.03424047 0.89513192 0.85286133
0.39555276 0.14346058 0.98994119
0.41089463 0.53047521 0.47123234
0.38252271 0.65743354 0.85143554
0.55425217 0.79713537 0.01417756
0.62853305 0.84283323 0.03079422
0.34062156 0.86701459 0.35622294
0.60433293 0.86130284 0.42303084
0.42453991 0.91069897 0.81015967
0.94825985 0.25012577 0.22590657
0.68642943 0.24276529 0.52790550
0.66905901 0.33482210 0.91478292
0.70434456 0.39359474 0.83639007
0.96216199 0.82080456 0.86186751
0.75682136 0.78252775 0.24852211
0.69022322 0.61607284 0.68079215
0.97904317 0.73451891 0.88354421
0.08396931 0.07252995 0.88986418
0.08351476 0.14557391 0.11737001
0.12113070 0.32740074 0.12468740
0.24162747 0.15764830 0.11587486
0.14043035 0.10077291 0.29135368
0.27351901 0.13703807 0.41900791
0.12304507 0.25603099 0.41587634
0.25722113 0.25713033 0.27800653
0.07441537 0.18917034 0.62390962
0.24884425 0.09688739 0.60758692
0.98359496 0.22105856 0.80440485
0.37271243 0.32054737 0.42450915
0.98633449 0.04986665 0.70067658
0.27021772 0.07519138 0.91794170
0.15989046 0.21158425 0.97988601
0.20125238 0.19277599 0.77668458
0.07599882 0.50832245 0.97367325
0.20537483 0.47079711 0.08102837
0.08269416 0.63374044 0.13721297
0.25474711 0.64365580 0.05606134
0.05408242 0.38252966 0.55459830
0.19199266 0.43341381 0.42193994
0.05785018 0.55923368 0.41594754
0.20353606 0.55872907 0.25865040
0.05288689 0.42336611 0.75389644
0.23008971 0.29475680 0.57841873
0.18409476 0.37930434 0.89748107
0.23572486 0.61552783 0.44814380
0.36493864 0.42496387 0.91962724
0.22257397 0.55000626 0.86104787
0.89789379 0.69365631 0.93734932
0.29985307 0.45771225 0.73161399
0.18098883 0.91705304 0.95706624
0.27748688 0.82196452 0.14058406
0.03044744 0.99571018 0.08417623
0.26108664 0.98721132 0.10682622
0.11316399 0.81031875 0.07622040
0.12029119 0.94187800 0.22944801
0.45680260 0.87227228 0.15649867
0.01061509 0.72025882 0.48225204
-0.01824223 0.87068837 0.62697253
0.07027763 0.88867721 0.43979306
0.09860707 0.72277015 0.68168035
0.19439563 0.91442096 0.78083855
0.53412845 0.18658773 0.02962446
0.64630459 0.12441971 0.15587837
0.55739023 0.44563603 0.23800947
0.63616601 0.32260182 0.12363384
0.45376486 0.00983438 0.27672255
0.60456528 0.08838245 0.34517761
0.42756700 0.17715642 0.30274391
0.57356348 0.26013202 0.27236451
0.43404759 0.06120259 0.47095723
0.55613685 0.04554787 0.67113425
0.38741909 0.20070960 0.58201484
0.59663560 0.19495168 0.55948771
0.49844444 0.18112209 0.79254158
0.54679219 0.02688083 0.88003883
0.65934427 0.21517808 0.73999021
0.49393894 0.38444242 0.03719261
0.42858402 0.52886143 0.14708592
0.41921159 0.70293139 0.14877678
0.61407334 0.67007685 0.88542478
0.40383930 0.34757941 0.21554304
0.58618488 0.40598725 0.42484460
0.53825806 0.63110551 0.28144961
0.41587716 0.36839382 0.62257711
0.60375978 0.39132315 0.63334756
0.50186318 0.51587711 0.56732101
0.61759792 0.59730128 0.44446844
0.51030953 0.37250509 0.79528301
0.53148562 0.52333925 0.91689938
0.45576945 0.53147232 0.74252650
0.62298789 0.57510148 0.72666940
0.58913238 0.62178564 0.09011134
0.36205966 0.79169377 -0.02910874
0.53453284 0.84794839 0.36237196
0.64488844 0.96054443 0.18996998
0.36636671 0.73309599 0.51279236
0.65912551 0.78879303 0.44500808
0.28888684 0.90487313 0.58355522
0.62296261 0.93992469 0.46551237
0.29932202 0.61578198 0.64192118
0.52532307 0.74132848 0.75807251
0.35619065 0.80585679 0.71699988
0.71158378 -0.00514490 0.96200045
0.78536409 0.15913441 0.02722045
0.80691990 0.31022575 0.11779042
0.94252291 0.20933193 0.01104081
0.80020715 0.14525740 0.23768303
0.96535919 0.06257346 0.27574385
0.87406166 0.17287045 0.42999745
0.75461116 0.06699476 0.54656782
0.87623229 0.18501406 0.63423058
0.95644923 0.54624509 0.61856692
0.62067612 0.88911337 0.72784561
0.90324720 0.02699421 0.93833658
0.86031599 0.33941550 0.88297346
0.76877440 0.44966871 0.02611419
0.01878524 0.45738539 0.17633895
0.89057742 0.57660423 0.09710454
0.91984583 0.50076427 0.89344125
0.73074881 0.38273735 0.30762930
0.88005003 0.46134951 0.27919320
0.73475568 0.56230549 0.29877947
0.93904290 0.62942457 0.29248273
0.75576728 0.43967827 0.49168346
0.87805628 0.40617462 0.63693404
0.76366323 0.57069498 0.64136369
0.87063145 0.54081242 0.45357438
0.02535539 0.35246245 0.96938860
0.76995132 0.56645570 0.90022447
0.06766568 0.59138917 0.78239006
0.75312217 0.69233859 0.04118267
0.94048148 0.75982713 0.12140255
0.79942208 -0.00100898 0.12162081
0.68689567 0.72575581 0.25592909
0.07209779 0.77580991 0.27312785
0.76042293 0.00236803 0.34066399
0.77629239 0.82010263 0.15868275
0.80890033 0.80778033 0.32491722
0.83662309 0.70138353 0.48095547
0.69173473 0.70683912 0.66908392
0.79817316 0.89427625 0.50514203
0.73827185 0.79780594 0.82853520
0.82358935 0.85840295 0.98821688
0.85158465 0.93744380 0.76561334
KC2P opt. all (VASP)
1
14.067405 0.049133 0.189740
0.053628 14.567965 -0.137272
0.153426 -0.115291 12.546128
Si C O
67 22 127
Direct configuration= 70
0.01611992 -0.00096297 0.95455982
0.06492594 0.04885918 0.20510256
0.19315365 0.18419482 0.34549347
0.97414207 0.16164692 0.69370526
0.18514313 0.18614378 0.64913178
0.96736617 0.94339323 0.72763559
0.17783927 0.13397178 0.88210334
0.12246176 0.40593577 0.01913548
0.18653003 0.57489909 0.12894117
0.01648476 0.34220406 0.18183198
0.16971982 0.54312844 0.38278278
-0.00865404 0.43947107 0.64746815
0.27021984 0.44396792 0.85826964
0.95327553 0.28064988 0.91441101
0.08476788 0.50000643 0.84664027
0.86555448 0.58306499 0.96775118
0.19710311 0.89039630 0.08395166
0.05276584 0.74345141 0.14971256
0.12501087 0.86525159 0.32375577
0.95933903 0.62897896 0.42357882
0.04861502 0.81595527 0.53558317
0.09180448 0.69537805 0.81901345
0.30388417 0.07536302 0.04454029
0.59234320 0.21768436 0.14184112
0.44413844 0.90293398 0.28001427
0.48888126 0.09221734 0.35564083
0.33745061 0.11297488 0.51870837
0.57402909 0.15580562 0.68391683
0.25011747 0.84688709 0.69233479
0.50072086 0.12918359 0.91108226
0.46787225 0.42357379 0.15688204
0.49181037 0.62011124 0.16232245
0.36773255 0.27443259 0.30439368
0.53284096 0.51751181 0.43979082
0.14513564 0.34775752 0.48603783
0.49625408 0.43752418 0.66748282
0.35541858 0.30359140 0.55000309
0.48080302 0.42482347 0.91879057
0.28052859 0.69746372 0.94179700
0.63940688 0.69243666 0.00929528
0.38486454 0.79860752 0.10007455
0.31457285 0.83015355 0.48754485
0.33252981 0.62438805 0.51688038
0.33407737 0.57150442 0.75252603
0.41972748 0.78252093 0.82334127
0.70714368 0.93546465 0.08025707
0.86368541 0.21439314 0.11324826
0.69533969 0.05896401 0.24954833
0.90165099 0.15940786 0.30341095
0.73816240 0.98439241 0.46502243
0.79978357 0.17346531 0.53430212
0.53814619 -0.03413677 0.76591740
0.80541621 0.05207027 0.00441695
0.72649071 0.34894840 0.04215022
0.93388167 0.53865790 0.20818943
0.62121232 0.36118065 0.28636164
0.78823880 0.47390002 0.35880458
0.66661891 0.36252919 0.52211191
0.84741136 0.50631191 0.57969062
0.62351151 0.31515516 0.78872867
0.80875955 0.44739171 0.89256962
0.51669837 0.61088881 0.83408070
0.84554663 0.76226599 0.05151959
0.64658004 0.63063166 0.32372983
0.78206453 0.79216271 0.45767083
0.63827459 0.78026863 0.76356611
0.83359089 0.85710931 0.85367132
0.15919984 0.17480691 0.07648479
0.24701081 0.84971074 0.36896677
0.14720310 0.78170345 0.62855402
0.15131408 0.86676522 0.86619498
0.18842880 0.76192689 0.86442200
0.03418971 0.89550824 0.85131891
0.39574738 0.14347647 0.98947247
0.41075761 0.53013641 0.47159529
0.38276207 0.65747622 0.85160150
0.55801506 0.79649854 0.01434712
0.62886752 0.84414702 0.03120098
0.34047202 0.86739787 0.35653126
0.60400987 0.86144438 0.42305531
0.42480066 0.91067788 0.80982392
0.94901921 0.25032130 0.22541913
0.68664714 0.24219554 0.52754511
0.66908450 0.33515641 0.91536017
0.70467111 0.39396132 0.83632918
0.96254197 0.82193776 0.86136432
0.75680242 0.78224214 0.24888396
0.69066340 0.61602113 0.68086379
0.98012481 0.73389095 0.88496729
0.08422225 0.07274028 0.88998790
0.08367340 0.14589219 0.11720846
0.12098609 0.32826496 0.12476020
0.24149323 0.15748347 0.11611400
0.14076351 0.10084552 0.29145695
0.27295286 0.13717243 0.41936376
0.12258853 0.25621274 0.41614904
0.25713555 0.25748817 0.27788292
0.07395625 0.18989654 0.62341057
0.24838567 0.09691914 0.60735770
0.98415286 0.22067138 0.80444283
0.37178657 0.32128774 0.42485850
0.98664410 0.04995869 0.69934608
0.27052567 0.07542112 0.91714072
0.16021726 0.21174134 0.98000833
0.20081779 0.19286308 0.77624348
0.07600841 0.50834630 0.97408933
0.20551722 0.47130378 0.08084618
0.08355094 0.63459576 0.13561047
0.25453974 0.64388318 0.05556509
0.05384922 0.38242229 0.55502008
0.19167040 0.43346400 0.42235006
0.05767937 0.55944831 0.41599590
0.20225831 0.55903746 0.25848292
0.05239711 0.42326053 0.75494973
0.22963921 0.29490709 0.57868376
0.18473055 0.37914127 0.89829752
0.23585672 0.61570934 0.44798684
0.36550127 0.42572938 0.92139268
0.22308576 0.55091824 0.86114731
0.89751518 0.69379515 0.93688492
0.30030886 0.45725917 0.73300798
0.18213945 0.91751338 0.95528239
0.27617223 0.82229349 0.14045784
0.03067830 0.99567755 0.08367958
0.26164866 0.98725595 0.10574376
0.11231850 0.81138674 0.07532588
0.12052229 0.94288144 0.22913659
0.45645549 0.87180223 0.15587329
0.00958391 0.72069460 0.48110650
-0.01931640 0.87097165 0.62591581
0.06999977 0.88840559 0.43898607
0.09657629 0.72274112 0.68183181
0.19511694 0.91495311 0.77923555
0.53504788 0.18703284 0.02919189
0.64580490 0.12375948 0.15645188
0.55734112 0.44527044 0.23794928
0.63787460 0.32210336 0.12472389
0.45364196 0.01051603 0.27627595
0.60403311 0.08891018 0.34630689
0.42735104 0.17764984 0.30491006
0.57289261 0.25987731 0.27183780
0.43316616 0.06072553 0.47132763
0.55741558 0.04496253 0.67182294
0.38702051 0.20090450 0.58146320
0.59624889 0.19399763 0.55982370
0.49862412 0.18116923 0.79242924
0.54775555 0.02702965 0.88062036
0.65994608 0.21488778 0.73986197
0.49559511 0.38428282 0.03746489
0.42812925 0.52851827 0.14705482
0.41891138 0.70277119 0.14856611
0.61516530 0.67008620 0.88467058
0.40363103 0.34694699 0.21529777
0.58588781 0.40578769 0.42484556
0.53768277 0.63067028 0.28133375
0.41580428 0.36868169 0.62278076
0.60323250 0.39067265 0.63323454
0.50142686 0.51607434 0.56733517
0.61723586 0.59668736 0.44442497
0.51034625 0.37219921 0.79562065
0.53244204 0.52314915 0.91614747
0.45602626 0.53182752 0.74251082
0.62347737 0.57431821 0.72587142
0.58870550 0.62066516 0.08949030
0.36251154 0.79204182 -0.02886179
0.53433125 0.84772546 0.36114596
0.64564188 0.96043761 0.19117015
0.36626992 0.73289631 0.51375740
0.65825305 0.78882380 0.44596392
0.28875735 0.90424259 0.58397119
0.62244203 0.93991305 0.46531560
0.29885269 0.61422751 0.64202769
0.52497201 0.74015300 0.75796832
0.35611996 0.80590078 0.71688849
0.71265294 -0.00583213 0.96266583
0.78549525 0.15866780 0.02863673
0.80878261 0.31113812 0.11667279
0.94256283 0.20886383 0.01092406
0.79950164 0.14587679 0.23850428
0.96526616 0.06304859 0.27574598
0.87444164 0.17302867 0.43041672
0.75431690 0.06720434 0.54727747
0.87607120 0.18597443 0.63422906
0.95670459 0.54593272 0.61883221
0.62079404 0.88805812 0.72832427
0.90365384 0.02710303 0.93831280
0.86101399 0.33934321 0.88241803
0.76950673 0.45008793 0.02522685
0.01896383 0.45824785 0.17749230
0.89107181 0.57697961 0.09636947
0.92012764 0.50138852 0.89316012
0.73092175 0.38179881 0.30789849
0.87914867 0.46085410 0.27861760
0.73423218 0.56153686 0.29880097
0.93836023 0.62930827 0.29222497
0.75539583 0.43954327 0.49139541
0.87778630 0.40550418 0.63682954
0.76456564 0.57115064 0.64212642
0.87088161 0.54022996 0.45322148
0.02570331 0.35207536 0.96901303
0.77031580 0.56672978 0.89802901
0.06696634 0.59165346 0.78233589
0.75291181 0.69158841 0.04202853
0.94029823 0.75979094 0.12206997
0.80116150 -0.00180763 0.12181426
0.68627932 0.72509810 0.25669466
0.07258191 0.77620100 0.27220232
0.76007001 0.00305240 0.34161693
0.77631548 0.81927223 0.15922520
0.80761418 0.80786800 0.32578606
0.83509199 0.70127592 0.48205171
0.69184287 0.70673422 0.67010600
0.79732021 0.89394050 0.50654731
0.73873908 0.79798031 0.82904258
0.82535687 0.85783711 0.98817213
0.85219794 0.93756771 0.76631050
KC2P opt. all (VASP)
1
14.071625 0.046661 0.186280
0.051123 14.567167 -0.137483
0.150433 -0.115499 12.544251
Si C O
67 22 127
Direct configuration= 71
0.01606549 -0.00092510 0.95423853
0.06487479 0.04923796 0.20511456
0.19312343 0.18436989 0.34557974
0.97400688 0.16184329 0.69325974
0.18496688 0.18631008 0.64867583
0.96723162 0.94361160 0.72695850
0.17801292 0.13432430 0.88204354
0.12261557 0.40611193 0.01898453
0.18669334 0.57523418 0.12875950
0.01684146 0.34318942 0.18253983
0.16968311 0.54327880 0.38272949
-0.00899133 0.43905249 0.64782736
0.27052743 0.44434384 0.85941837
0.95368919 0.28033524 0.91425344
0.08388450 0.50014036 0.84693251
0.86519183 0.58377546 0.96727371
0.19743541 0.89082959 0.08232787
0.05294249 0.74393247 0.14907024
0.12523221 0.86551506 0.32307132
0.95901849 0.62857567 0.42305228
0.04774929 0.81609212 0.53430106
0.09134349 0.69575437 0.81856878
0.30410212 0.07542758 0.04429744
0.59262984 0.21747562 0.14144012
0.44377321 0.90308118 0.27973123
0.48850989 0.09238114 0.35648741
0.33712263 0.11330076 0.51871004
0.57435481 0.15552356 0.68427550
0.24965563 0.84561246 0.69227795
0.50113516 0.12910387 0.91093374
0.46784830 0.42348696 0.15695270
0.49142279 0.61969064 0.16214194
0.36759989 0.27479387 0.30499863
0.53254406 0.51696389 0.43989492
0.14501651 0.34785998 0.48624008
0.49636568 0.43739381 0.66771067
0.35509281 0.30384179 0.55033205
0.48127916 0.42472248 0.91923221
0.28069410 0.69723534 0.94111305
0.63893120 0.69220839 0.00957195
0.38375850 0.79833789 0.10067424
0.31464202 0.83011255 0.48800639
0.33256029 0.62416199 0.51709254
0.33394708 0.57137063 0.75310968
0.41985891 0.78238361 0.82301669
0.70777412 0.93588394 0.08137416
0.86400244 0.21451097 0.11285474
0.69484831 0.05926175 0.25078984
0.90146987 0.15970078 0.30336587
0.73758263 0.98440680 0.46580352
0.79947292 0.17370603 0.53413701
0.53882721 -0.03459897 0.76625540
0.80603209 0.05151093 0.00489162
0.72677996 0.34939998 0.04194057
0.93330641 0.53893127 0.20800190
0.62120964 0.36061321 0.28582074
0.78795224 0.47332225 0.35888146
0.66632770 0.36265816 0.52192444
0.84704611 0.50630964 0.57958779
0.62369029 0.31486451 0.78833988
0.80949008 0.44730470 0.89198719
0.51655494 0.61103117 0.83388025
0.84551474 0.76178256 0.05204080
0.64609391 0.62996668 0.32357360
0.78110441 0.79199843 0.45874724
0.63803306 0.77960379 0.76441208
0.83398826 0.85662548 0.85369397
0.15936728 0.17454347 0.07663378
0.24684313 0.85026959 0.36935343
0.14568411 0.78145720 0.62843133
0.15160682 0.86771421 0.86433528
0.18907322 0.76210160 0.86215619
0.03414958 0.89580397 0.85010649
0.39590017 0.14348899 0.98910410
0.41064999 0.52987012 0.47188053
0.38295015 0.65750981 0.85173202
0.56097108 0.79599867 0.01448146
0.62913059 0.84517966 0.03152082
0.34035468 0.86769909 0.35677357
0.60375611 0.86155557 0.42307446
0.42500543 0.91066135 0.80956007
0.94961568 0.25047510 0.22503620
0.68681799 0.24174777 0.52726188
0.66910471 0.33541916 0.91581392
0.70492769 0.39424949 0.83628142
0.96284058 0.82282846 0.86096892
0.75678756 0.78201768 0.24916838
0.69100921 0.61598056 0.68092023
0.98097473 0.73339762 0.88608619
0.08442102 0.07290564 0.89008523
0.08379806 0.14614236 0.11708153
0.12087266 0.32894418 0.12481739
0.24138780 0.15735390 0.11630193
0.14102527 0.10090265 0.29153822
0.27250820 0.13727793 0.41964332
0.12222996 0.25635550 0.41636327
0.25706835 0.25776939 0.27778574
0.07359559 0.19046720 0.62301817
0.24802537 0.09694402 0.60717740
0.98459107 0.22036717 0.80447284
0.37105942 0.32186947 0.42513286
0.98688706 0.05003106 0.69830034
0.27076746 0.07560172 0.91651121
0.16047404 0.21186485 0.98010457
0.20047631 0.19293145 0.77589665
0.07601604 0.50836505 0.97441640
0.20562913 0.47170201 0.08070302
0.08422384 0.63526812 0.13435109
0.25437677 0.64406184 0.05517496
0.05366610 0.38233787 0.55535156
0.19141734 0.43350340 0.42267235
0.05754523 0.55961697 0.41603386
0.20125454 0.55927962 0.25835092
0.05201254 0.42317747 0.75577752
0.22928539 0.29502515 0.57889196
0.18523016 0.37901323 0.89893947
0.23596030 0.61585202 0.44786351
0.36594377 0.42633115 0.92278056
0.22348801 0.55163510 0.86122564
0.89721767 0.69390420 0.93651978
0.30066715 0.45690317 0.73410383
0.18304307 0.91787535 0.95388055
0.27513948 0.82255181 0.14035826
0.03085955 0.99565195 0.08328925
0.26208995 0.98729111 0.10489307
0.11165428 0.81222596 0.07462253
0.12070395 0.94367013 0.22889189
0.45618259 0.87143272 0.15538161
0.00877366 0.72103690 0.48020578
-0.02016042 0.87119410 0.62508489
0.06978127 0.88819204 0.43835166
0.09498096 0.72271796 0.68195030
0.19568335 0.91537145 0.77797574
0.53577017 0.18738283 0.02885214
0.64541236 0.12324050 0.15690253
0.55730246 0.44498310 0.23790194
0.63921700 0.32171190 0.12558120
0.45354544 0.01105173 0.27592488
0.60361538 0.08932487 0.34719440
0.42718192 0.17803764 0.30661270
0.57236543 0.25967700 0.27142359
0.43247371 0.06035043 0.47161852
0.55842017 0.04450271 0.67236464
0.38670730 0.20105762 0.58102947
0.59594499 0.19324773 0.56008768
0.49876526 0.18120630 0.79234099
0.54851250 0.02714679 0.88107774
0.66041878 0.21465972 0.73976134
0.49689622 0.38415768 0.03767938
0.42777191 0.52824849 0.14703024
0.41867546 0.70264523 0.14840044
0.61602297 0.67009374 0.88407806
0.40346725 0.34644990 0.21510491
0.58565439 0.40563079 0.42484622
0.53723072 0.63032812 0.28124252
0.41574712 0.36890794 0.62294082
0.60281814 0.39016130 0.63314554
0.50108413 0.51622928 0.56734617
0.61695131 0.59620479 0.44439070
0.51037511 0.37195882 0.79588606
0.53319320 0.52299989 0.91555671
0.45622806 0.53210674 0.74249857
0.62386159 0.57370268 0.72524431
0.58836982 0.61978443 0.08900200
0.36286664 0.79231545 -0.02866754
0.53417259 0.84755020 0.36018221
0.64623401 0.96035381 0.19211374
0.36619405 0.73273937 0.51451593
0.65756785 0.78884785 0.44671499
0.28865559 0.90374701 0.58429811
0.62203302 0.93990382 0.46516079
0.29848374 0.61300569 0.64211125
0.52469600 0.73922907 0.75788630
0.35606441 0.80593535 0.71680092
0.71349287 -0.00637206 0.96318914
0.78559851 0.15830111 0.02975002
0.81024586 0.31185551 0.11579483
0.94259408 0.20849594 0.01083229
0.79894767 0.14636349 0.23914963
0.96519316 0.06342200 0.27574764
0.87474027 0.17315310 0.43074639
0.75408592 0.06736902 0.54783520
0.87594481 0.18672920 0.63422783
0.95690520 0.54568727 0.61904081
0.62088658 0.88722878 0.72870053
0.90397331 0.02718863 0.93829423
0.86156220 0.33928650 0.88198163
0.77008193 0.45041752 0.02452957
0.01910453 0.45892575 0.17839895
0.89146010 0.57727472 0.09579181
0.92034908 0.50187919 0.89293922
0.73105751 0.38106120 0.30811011
0.87844036 0.46046456 0.27816490
0.73382079 0.56093266 0.29881770
0.93782385 0.62921674 0.29202216
0.75510395 0.43943710 0.49116888
0.87757406 0.40497721 0.63674732
0.76527480 0.57150893 0.64272622
0.87107797 0.53977221 0.45294414
0.02597648 0.35177118 0.96871790
0.77060172 0.56694522 0.89630339
0.06641699 0.59186106 0.78229311
0.75274660 0.69099877 0.04269334
0.94015441 0.75976248 0.12259453
0.80252787 -0.00243501 0.12196680
0.68579517 0.72458107 0.25729625
0.07296211 0.77650844 0.27147495
0.75979308 0.00359024 0.34236589
0.77633359 0.81861959 0.15965158
0.80660398 0.80793669 0.32646864
0.83388938 0.70119110 0.48291296
0.69192802 0.70665181 0.67090943
0.79665038 0.89367650 0.50765167
0.73910626 0.79811745 0.82944154
0.82674530 0.85739270 0.98813744
0.85267991 0.93766521 0.76685867
KC2P opt. all (VASP)
1
14.078003 0.042819 0.180334
0.047198 14.562848 -0.134261
0.145290 -0.112762 12.539151
Si C O
67 22 127
Direct configuration= 72
0.01615269 -0.00095081 0.95375095
0.06467772 0.04938774 0.20514824
0.19306794 0.18489524 0.34580110
0.97384875 0.16228414 0.69269830
0.18470003 0.18653662 0.64811845
0.96731441 0.94389998 0.72616508
0.17819637 0.13490661 0.88204345
0.12271852 0.40618881 0.01882366
0.18686863 0.57565805 0.12852424
0.01722819 0.34416535 0.18351143
0.16947974 0.54337899 0.38291105
-0.00926495 0.43865784 0.64817854
0.27082920 0.44485852 0.86091793
0.95419051 0.27999971 0.91399946
0.08222669 0.50030365 0.84730533
0.86465053 0.58412867 0.96649195
0.19743899 0.89116670 0.08046226
0.05288305 0.74415457 0.14854304
0.12547072 0.86581811 0.32241595
0.95879674 0.62795712 0.42259644
0.04676286 0.81624004 0.53293651
0.09086575 0.69618228 0.81773804
0.30450160 0.07560034 0.04370796
0.59302794 0.21721809 0.14100443
0.44338441 0.90329410 0.27946930
0.48802486 0.09249099 0.35722613
0.33671596 0.11365450 0.51897511
0.57487754 0.15506117 0.68468791
0.24911571 0.84390352 0.69243294
0.50151856 0.12904187 0.91103033
0.46774273 0.42332880 0.15688440
0.49107024 0.61939203 0.16198025
0.36750500 0.27515158 0.30563228
0.53221750 0.51615081 0.44001612
0.14468728 0.34820379 0.48662941
0.49632072 0.43755156 0.66805197
0.35481824 0.30417180 0.55065006
0.48179678 0.42477184 0.91981824
0.28089615 0.69698321 0.94014703
0.63860258 0.69165985 0.00956325
0.38231210 0.79812196 0.10128877
0.31457585 0.82988861 0.48801277
0.33247833 0.62372825 0.51734081
0.33373297 0.57130568 0.75352743
0.41985834 0.78223339 0.82257947
0.70829006 0.93629762 0.08264128
0.86443901 0.21478545 0.11247302
0.69404427 0.05993668 0.25233146
0.90129708 0.16004514 0.30351985
0.73721806 0.98456450 0.46676928
0.79913025 0.17396240 0.53397718
0.53955018 -0.03500992 0.76668185
0.80694884 0.05122919 0.00561522
0.72755786 0.35012518 0.04183463
0.93274627 0.53881129 0.20756654
0.62132176 0.35994362 0.28511511
0.78766252 0.47268211 0.35868650
0.66578721 0.36232203 0.52165590
0.84685073 0.50609409 0.57945484
0.62404517 0.31476989 0.78823320
0.81031402 0.44735847 0.89137468
0.51650435 0.61122114 0.83355439
0.84538628 0.76154106 0.05289059
0.64551432 0.62917270 0.32331432
0.78012387 0.79171727 0.45995834
0.63816138 0.77873155 0.76572700
0.83442812 0.85631041 0.85384548
0.15977686 0.17450190 0.07614523
0.24636662 0.85048930 0.36973399
0.14370491 0.78123802 0.62825913
0.15174826 0.86865696 0.86262545
0.18985158 0.76256381 0.85960089
0.03454251 0.89612537 0.84897191
0.39614761 0.14354023 0.98840347
0.41039248 0.52958907 0.47208278
0.38334388 0.65745629 0.85183337
0.56335918 0.79451486 0.01435192
0.63068285 0.84752510 0.03232895
0.34100109 0.86831670 0.35669852
0.60325586 0.86118032 0.42284446
0.42521992 0.91062812 0.80942221
0.95019929 0.25050081 0.22478001
0.68708034 0.24124148 0.52699005
0.66915513 0.33573366 0.91570310
0.70517091 0.39430929 0.83620487
0.96334972 0.82257138 0.86127511
0.75652271 0.78159029 0.24930658
0.69123570 0.61588307 0.68117090
0.98180800 0.73399054 0.88737869
0.08453162 0.07298684 0.89013344
0.08341995 0.14616386 0.11717811
0.12071449 0.32997600 0.12481333
0.24139564 0.15713257 0.11661413
0.14101259 0.10100285 0.29151661
0.27181870 0.13742572 0.41990184
0.12188228 0.25644273 0.41648303
0.25700508 0.25796375 0.27768043
0.07320689 0.19100774 0.62256027
0.24767168 0.09701177 0.60700000
0.98509163 0.21986204 0.80431907
0.37009930 0.32260349 0.42546553
0.98709633 0.05019081 0.69702959
0.27116471 0.07583610 0.91596948
0.16076219 0.21199578 0.98038424
0.20006469 0.19313946 0.77536729
0.07610550 0.50839278 0.97462159
0.20593137 0.47225974 0.08070374
0.08481747 0.63615124 0.13278885
0.25435881 0.64445571 0.05454004
0.05350454 0.38228531 0.55588982
0.19106956 0.43372350 0.42296655
0.05739558 0.55994498 0.41591913
0.20022253 0.55959645 0.25829562
0.05164976 0.42317696 0.75664935
0.22894100 0.29506979 0.57913108
0.18593947 0.37900205 0.89983745
0.23596074 0.61586401 0.44760722
0.36658849 0.42702906 0.92441390
0.22408135 0.55235690 0.86113853
0.89739700 0.69389788 0.93596537
0.30098425 0.45645092 0.73560681
0.18422052 0.91813816 0.95236639
0.27390959 0.82287373 0.14039015
0.03134226 0.99576361 0.08282315
0.26263977 0.98720394 0.10386816
0.11093409 0.81347788 0.07376820
0.12087038 0.94460318 0.22871259
0.45561443 0.87115564 0.15520582
0.00755461 0.72115637 0.47904496
-0.02103062 0.87157972 0.62371366
0.06944779 0.88813763 0.43729849
0.09284313 0.72295253 0.68191157
0.19633738 0.91620574 0.77615484
0.53666416 0.18787814 0.02821450
0.64491603 0.12265412 0.15750548
0.55719484 0.44457733 0.23779005
0.64083799 0.32119898 0.12681588
0.45354270 0.01170017 0.27545415
0.60309890 0.08989107 0.34844638
0.42703579 0.17855390 0.30863838
0.57170421 0.25940247 0.27105280
0.43176944 0.05993893 0.47194006
0.55956476 0.04391346 0.67315837
0.38635706 0.20121608 0.58053321
0.59569530 0.19259568 0.56015373
0.49882540 0.18115597 0.79230428
0.54945669 0.02721862 0.88135496
0.66110758 0.21450087 0.73974597
0.49835658 0.38404259 0.03798963
0.42713857 0.52767592 0.14714986
0.41828620 0.70223252 0.14835199
0.61699133 0.67013451 0.88328188
0.40327060 0.34609851 0.21479804
0.58521035 0.40553204 0.42480293
0.53670432 0.62981828 0.28103209
0.41563764 0.36906415 0.62304073
0.60236574 0.38959467 0.63317608
0.50065276 0.51631517 0.56752605
0.61669122 0.59567798 0.44447818
0.51061661 0.37161786 0.79620596
0.53399841 0.52284162 0.91490596
0.45644052 0.53228015 0.74240477
0.62423907 0.57299724 0.72438281
0.58793260 0.61865537 0.08833214
0.36325421 0.79264467 -0.02816529
0.53418165 0.84747399 0.35917608
0.64705995 0.96041547 0.19348975
0.36601856 0.73252345 0.51515995
0.65630195 0.78897917 0.44756601
0.28834921 0.90321388 0.58501011
0.62142293 0.94014127 0.46511700
0.29815863 0.61165010 0.64223737
0.52449928 0.73791534 0.75786829
0.35628851 0.80604383 0.71662117
0.71448462 -0.00680821 0.96366967
0.78571614 0.15764137 0.03101991
0.81190487 0.31272333 0.11445285
0.94282610 0.20796718 0.01041868
0.79822110 0.14682246 0.23980754
0.96521398 0.06402075 0.27560337
0.87499624 0.17326638 0.43127090
0.75390580 0.06755426 0.54857143
0.87565300 0.18755736 0.63402313
0.95701441 0.54524562 0.61927988
0.62100896 0.88615095 0.72922114
0.90437774 0.02752698 0.93826273
0.86223297 0.33927107 0.88154300
0.77079941 0.45085620 0.02372808
0.01915672 0.45965530 0.17937561
0.89195646 0.57761085 0.09509794
0.92057807 0.50259477 0.89284057
0.73082945 0.38005048 0.30830464
0.87759609 0.46007575 0.27742527
0.73326072 0.56021159 0.29890668
0.93725201 0.62909897 0.29160268
0.75467412 0.43930093 0.49140463
0.87728358 0.40461238 0.63649423
0.76616642 0.57197335 0.64332978
0.87142775 0.53946350 0.45265919
0.02643636 0.35157475 0.96834040
0.77102747 0.56703362 0.89424946
0.06591720 0.59207846 0.78250281
0.75249168 0.69027556 0.04318547
0.94000792 0.75950919 0.12318989
0.80438883 -0.00328259 0.12218627
0.68559173 0.72429959 0.25791448
0.07344616 0.77663760 0.27101995
0.75960658 0.00409593 0.34357281
0.77630044 0.81790666 0.16049873
0.80554703 0.80819374 0.32753759
0.83251586 0.70099211 0.48392701
0.69199616 0.70622791 0.67176551
0.79590016 0.89351104 0.50895335
0.73939959 0.79809087 0.82968930
0.82797149 0.85698540 0.98814771
0.85306742 0.93763180 0.76719015
KC2P opt. all (VASP)
1
14.083133 0.039728 0.175550
0.044041 14.559374 -0.131670
0.141153 -0.110559 12.535048
Si C O
67 22 127
Direct configuration= 73
0.01622266 -0.00097141 0.95335860
0.06451930 0.04950823 0.20517524
0.19302351 0.18531794 0.34597912
0.97372153 0.16263894 0.69224631
0.18448535 0.18671894 0.64766973
0.96738082 0.94413217 0.72552652
0.17834401 0.13537521 0.88204332
0.12280128 0.40625072 0.01869422
0.18700961 0.57599921 0.12833490
0.01753965 0.34495060 0.18429330
0.16931629 0.54345955 0.38305706
-0.00948496 0.43834017 0.64846114
0.27107240 0.44527250 0.86212474
0.95459347 0.27972986 0.91379532
0.08089382 0.50043463 0.84760469
0.86421513 0.58441289 0.96586253
0.19744140 0.89143825 0.07896080
0.05283516 0.74433335 0.14811870
0.12566239 0.86606211 0.32188856
0.95861816 0.62745939 0.42222963
0.04596932 0.81635906 0.53183795
0.09048146 0.69652664 0.81706921
0.30482268 0.07573953 0.04323368
0.59334786 0.21701101 0.14065400
0.44307175 0.90346539 0.27925831
0.48763510 0.09257916 0.35782041
0.33638912 0.11393902 0.51918820
0.57529787 0.15468914 0.68502011
0.24868124 0.84252822 0.69255782
0.50182685 0.12899205 0.91110822
0.46765779 0.42320152 0.15682943
0.49078665 0.61915168 0.16185005
0.36742897 0.27543930 0.30614211
0.53195477 0.51549644 0.44011370
0.14442274 0.34848032 0.48694252
0.49628470 0.43767843 0.66832658
0.35459763 0.30443725 0.55090581
0.48221316 0.42481159 0.92029005
0.28105829 0.69678051 0.93936974
0.63833823 0.69121838 0.00955624
0.38114921 0.79794781 0.10178280
0.31452260 0.82970839 0.48801792
0.33241241 0.62337917 0.51754067
0.33356091 0.57125331 0.75386356
0.41985772 0.78211258 0.82222763
0.70870538 0.93663042 0.08366114
0.86478999 0.21500648 0.11216595
0.69339836 0.06047938 0.25357166
0.90115827 0.16032218 0.30364363
0.73692522 0.98469117 0.46754633
0.79885473 0.17416864 0.53384836
0.54013153 -0.03534051 0.76702540
0.80768613 0.05100256 0.00619797
0.72818349 0.35070893 0.04174952
0.93229571 0.53871468 0.20721597
0.62141156 0.35940494 0.28454742
0.78742935 0.47216697 0.35852962
0.66535246 0.36205147 0.52143964
0.84669354 0.50592062 0.57934782
0.62433047 0.31469384 0.78814751
0.81097636 0.44740201 0.89088205
0.51646362 0.61137405 0.83329209
0.84528318 0.76134657 0.05357447
0.64504802 0.62853370 0.32310560
0.77933572 0.79149064 0.46093268
0.63826474 0.77802950 0.76678544
0.83478178 0.85605695 0.85396764
0.16010604 0.17446860 0.07575223
0.24598363 0.85066594 0.37004002
0.14211337 0.78106125 0.62811982
0.15186170 0.86941586 0.86124930
0.19047681 0.76293629 0.85754466
0.03485819 0.89638424 0.84805893
0.39634637 0.14358162 0.98783971
0.41018542 0.52936283 0.47224550
0.38366049 0.65741329 0.85191511
0.56527903 0.79332139 0.01424890
0.63193175 0.84941265 0.03297943
0.34152097 0.86881384 0.35663825
0.60285348 0.86087829 0.42265925
0.42539235 0.91060145 0.80931134
0.95066850 0.25052167 0.22457406
0.68729109 0.24083417 0.52677150
0.66919572 0.33598675 0.91561388
0.70536647 0.39435746 0.83614335
0.96375913 0.82236458 0.86152178
0.75630970 0.78124630 0.24941780
0.69141787 0.61580464 0.68137275
0.98247852 0.73446764 0.88841905
0.08462058 0.07305220 0.89017227
0.08311596 0.14618107 0.11725569
0.12058754 0.33080625 0.12480979
0.24140199 0.15695442 0.11686544
0.14100242 0.10108347 0.29149919
0.27126440 0.13754446 0.42010958
0.12160277 0.25651283 0.41657925
0.25695422 0.25812016 0.27759562
0.07289433 0.19144269 0.62219149
0.24738725 0.09706624 0.60685709
0.98549395 0.21945570 0.80419562
0.36932756 0.32319388 0.42573273
0.98726426 0.05031959 0.69600697
0.27148403 0.07602487 0.91553362
0.16099399 0.21210116 0.98060940
0.19973360 0.19330684 0.77494107
0.07617749 0.50841509 0.97478675
0.20617452 0.47270861 0.08070431
0.08529454 0.63686224 0.13153165
0.25434426 0.64477274 0.05402899
0.05337477 0.38224290 0.55632294
0.19079005 0.43390049 0.42320313
0.05727530 0.56020890 0.41582667
0.19939277 0.55985119 0.25825065
0.05135831 0.42317634 0.75735084
0.22866415 0.29510560 0.57932338
0.18651007 0.37899307 0.90056040
0.23596103 0.61587370 0.44740097
0.36710752 0.42759055 0.92572848
0.22455858 0.55293786 0.86106852
0.89754103 0.69389292 0.93551927
0.30123957 0.45608684 0.73681658
0.18516689 0.91835012 0.95114824
0.27292074 0.82313249 0.14041528
0.03173030 0.99585363 0.08244820
0.26308155 0.98713406 0.10304357
0.11035504 0.81448525 0.07308012
0.12100436 0.94535406 0.22856816
0.45515747 0.87093258 0.15506418
0.00657408 0.72125241 0.47811026
-0.02173063 0.87189004 0.62260972
0.06917933 0.88809393 0.43645082
0.09112418 0.72314083 0.68187953
0.19686292 0.91687750 0.77468951
0.53738294 0.18827699 0.02770159
0.64451698 0.12218206 0.15799064
0.55710818 0.44425080 0.23770006
0.64214165 0.32078640 0.12781025
0.45354050 0.01222202 0.27507519
0.60268411 0.09034638 0.34945361
0.42691900 0.17896900 0.31026843
0.57117237 0.25918147 0.27075421
0.43120314 0.05960759 0.47219864
0.56048521 0.04343944 0.67379770
0.38607533 0.20134359 0.58013366
0.59549440 0.19207092 0.56020692
0.49887373 0.18111548 0.79227477
0.55021599 0.02727659 0.88157842
0.66166139 0.21437320 0.73973391
0.49953090 0.38395024 0.03823990
0.42662921 0.52721503 0.14724600
0.41797310 0.70190034 0.14831293
0.61776974 0.67016766 0.88264150
0.40311230 0.34581576 0.21455106
0.58485327 0.40545249 0.42476793
0.53628087 0.62940794 0.28086263
0.41554967 0.36918981 0.62312106
0.60200186 0.38913861 0.63320060
0.50030598 0.51638416 0.56767063
0.61648199 0.59525400 0.44454860
0.51081081 0.37134350 0.79646357
0.53464563 0.52271453 0.91438261
0.45661136 0.53241975 0.74232932
0.62454218 0.57242980 0.72368979
0.58758059 0.61774683 0.08779312
0.36356607 0.79290960 -0.02776101
0.53418862 0.84741282 0.35836641
0.64772448 0.96046505 0.19459744
0.36587758 0.73234957 0.51567822
0.65528434 0.78908444 0.44825036
0.28810293 0.90278471 0.58558309
0.62093242 0.94033222 0.46508147
0.29789694 0.61055918 0.64233902
0.52434080 0.73685817 0.75785398
0.35646867 0.80613120 0.71647657
0.71528211 -0.00715904 0.96405687
0.78581096 0.15711032 0.03204206
0.81323865 0.31342222 0.11337333
0.94301242 0.20754181 0.01008602
0.79763717 0.14719153 0.24033662
0.96523082 0.06450259 0.27548716
0.87520223 0.17335751 0.43169309
0.75376122 0.06770316 0.54916381
0.87541848 0.18822373 0.63385812
0.95710220 0.54489021 0.61947241
0.62110726 0.88528358 0.72964039
0.90470301 0.02779933 0.93823748
0.86277219 0.33925886 0.88119026
0.77137620 0.45120947 0.02308325
0.01919913 0.46024223 0.18016147
0.89235545 0.57788154 0.09453965
0.92076232 0.50317066 0.89276113
0.73064589 0.37923709 0.30846130
0.87691693 0.45976281 0.27682978
0.73281023 0.55963122 0.29897822
0.93679206 0.62900414 0.29126490
0.75432854 0.43919123 0.49159421
0.87704984 0.40431878 0.63629051
0.76688363 0.57234715 0.64381575
0.87170886 0.53921520 0.45243007
0.02680599 0.35141684 0.96803681
0.77136923 0.56710516 0.89259666
0.06551543 0.59225325 0.78267133
0.75228669 0.68969348 0.04358157
0.93989026 0.75930526 0.12366901
0.80588507 -0.00396425 0.12236379
0.68542827 0.72407294 0.25841200
0.07383527 0.77674171 0.27065393
0.75945709 0.00450263 0.34454393
0.77627387 0.81733284 0.16118063
0.80469752 0.80840020 0.32839738
0.83141169 0.70083155 0.48474260
0.69205110 0.70588669 0.67245458
0.79529726 0.89337754 0.51000065
0.73963552 0.79806950 0.82988881
0.82895736 0.85665791 0.98815653
0.85337910 0.93760495 0.76745707
KC2P opt. all (VASP)
1
14.086637 0.032574 0.169626
0.036671 14.554124 -0.127304
0.136013 -0.106854 12.530905
Si C O
67 22 127
Direct configuration= 74
0.01643412 -0.00100496 0.95296605
0.06438312 0.04952944 0.20518482
0.19275761 0.18575379 0.34606229
0.97355966 0.16302982 0.69166047
0.18412837 0.18690495 0.64716677
0.96753666 0.94433775 0.72476210
0.17839513 0.13577647 0.88188241
0.12297066 0.40626604 0.01860334
0.18710433 0.57643383 0.12810256
0.01778890 0.34549129 0.18520505
0.16899366 0.54352804 0.38326887
-0.00970565 0.43809427 0.64874966
0.27136508 0.44577995 0.86356723
0.95501893 0.27946466 0.91351850
0.07892183 0.50065295 0.84798777
0.86372350 0.58457443 0.96519664
0.19716791 0.89166162 0.07756261
0.05278120 0.74453783 0.14774885
0.12580605 0.86644733 0.32129835
0.95854109 0.62690936 0.42190359
0.04506011 0.81649410 0.53085163
0.09022944 0.69691449 0.81636972
0.30519366 0.07595153 0.04266533
0.59371761 0.21678936 0.14040612
0.44298976 0.90391753 0.27899811
0.48719292 0.09256395 0.35834903
0.33602054 0.11402908 0.51937748
0.57588181 0.15424684 0.68532578
0.24816753 0.84097912 0.69285006
0.50220478 0.12893709 0.91126836
0.46751403 0.42290493 0.15672752
0.49051860 0.61889422 0.16161639
0.36730663 0.27566907 0.30654946
0.53169043 0.51481140 0.44024467
0.14402077 0.34871714 0.48728891
0.49614109 0.43792754 0.66867732
0.35438241 0.30473514 0.55110178
0.48267999 0.42493668 0.92066078
0.28122991 0.69660103 0.93847207
0.63844775 0.69031621 0.00931522
0.37988343 0.79782865 0.10235703
0.31438952 0.82960546 0.48765925
0.33224787 0.62294847 0.51772151
0.33337384 0.57110992 0.75420541
0.41983897 0.78199536 0.82183546
0.70940146 0.93746535 0.08487716
0.86527205 0.21531794 0.11189077
0.69263674 0.06122697 0.25518472
0.90097870 0.16058881 0.30395064
0.73672687 0.98473517 0.46845380
0.79868399 0.17426195 0.53379479
0.54072382 -0.03568153 0.76747599
0.80858362 0.05083244 0.00688532
0.72894255 0.35128065 0.04173876
0.93181211 0.53838545 0.20676950
0.62146124 0.35882825 0.28377932
0.78712774 0.47164122 0.35822836
0.66477337 0.36134978 0.52127112
0.84667662 0.50565904 0.57932789
0.62467641 0.31475099 0.78818453
0.81153305 0.44744305 0.89021262
0.51655770 0.61153309 0.83287384
0.84503705 0.76128583 0.05425004
0.64459016 0.62790777 0.32294349
0.77846285 0.79140244 0.46184721
0.63860325 0.77709596 0.76811524
0.83515031 0.85595546 0.85413869
0.15997389 0.17427350 0.07566125
0.24622616 0.85067937 0.37022968
0.14039807 0.78096233 0.62784484
0.15199863 0.87013208 0.86004169
0.19110596 0.76351204 0.85532980
0.03543313 0.89656229 0.84736436
0.39652160 0.14366407 0.98711270
0.40991568 0.52911868 0.47231909
0.38405433 0.65734157 0.85199378
0.56832243 0.79333768 0.01456005
0.63184742 0.85019077 0.03329228
0.34163479 0.86925071 0.35672468
0.60228381 0.86070603 0.42247731
0.42560723 0.91054262 0.80934910
0.95105933 0.25050346 0.22452157
0.68728545 0.24059644 0.52657554
0.66933699 0.33625453 0.91535059
0.70564654 0.39426312 0.83603122
0.96438889 0.82176634 0.86208274
0.75593903 0.78073301 0.25032648
0.69166799 0.61551873 0.68158114
0.98306507 0.73536971 0.88956109
0.08484854 0.07319574 0.89011466
0.08308958 0.14630952 0.11709936
0.12043275 0.33179087 0.12484946
0.24155088 0.15666205 0.11704840
0.14086029 0.10138799 0.29153000
0.27066211 0.13768338 0.42036108
0.12136621 0.25671209 0.41667739
0.25697177 0.25824123 0.27753293
0.07267321 0.19183646 0.62176972
0.24707854 0.09717878 0.60680925
0.98588928 0.21899926 0.80401498
0.36843634 0.32390472 0.42603037
0.98735690 0.05057938 0.69490150
0.27182881 0.07634484 0.91513445
0.16124622 0.21232509 0.98073863
0.19937934 0.19357609 0.77454418
0.07632657 0.50845213 0.97491795
0.20651121 0.47318313 0.08073685
0.08567693 0.63760056 0.13016053
0.25447556 0.64526502 0.05337698
0.05328419 0.38222317 0.55688023
0.19044907 0.43422087 0.42339758
0.05720685 0.56051145 0.41563654
0.19862417 0.56015257 0.25829267
0.05102197 0.42311839 0.75782816
0.22842955 0.29511716 0.57951934
0.18720056 0.37904479 0.90147312
0.23593316 0.61581233 0.44718728
0.36764245 0.42821237 0.92711570
0.22520239 0.55354685 0.86091181
0.89800946 0.69385494 0.93510953
0.30150511 0.45566720 0.73820478
0.18618585 0.91845127 0.94975612
0.27190480 0.82333847 0.14055554
0.03229599 0.99598822 0.08197094
0.26358568 0.98695661 0.10212315
0.10964204 0.81561820 0.07234736
0.12111437 0.94597681 0.22860580
0.45445682 0.87073398 0.15513463
0.00533111 0.72116267 0.47704335
-0.02238701 0.87233195 0.62122224
0.06882362 0.88822164 0.43535536
0.08905152 0.72351088 0.68165410
0.19722123 0.91773910 0.77307307
0.53820235 0.18874660 0.02697283
0.64400895 0.12174128 0.15847488
0.55702906 0.44385074 0.23758864
0.64371648 0.32040226 0.12886905
0.45360945 0.01261652 0.27461620
0.60226659 0.09087824 0.35062001
0.42675417 0.17951321 0.31201825
0.57055709 0.25886817 0.27043847
0.43060558 0.05929998 0.47251287
0.56146107 0.04295296 0.67451456
0.38585488 0.20157413 0.57981658
0.59542563 0.19168881 0.56013035
0.49894095 0.18096924 0.79223352
0.55102321 0.02729623 0.88167607
0.66225812 0.21431535 0.73983805
0.50075208 0.38386283 0.03860610
0.42598341 0.52671682 0.14743164
0.41751762 0.70148614 0.14832063
0.61855404 0.67018673 0.88184484
0.40296206 0.34569029 0.21422895
0.58440785 0.40533108 0.42470751
0.53587538 0.62890928 0.28062880
0.41544148 0.36929552 0.62322457
0.60166430 0.38866588 0.63326393
0.49994684 0.51637199 0.56787954
0.61624542 0.59479609 0.44461077
0.51110338 0.37108110 0.79678318
0.53529572 0.52267431 0.91386062
0.45670962 0.53249886 0.74226742
0.62468843 0.57177382 0.72297549
0.58708803 0.61668880 0.08724081
0.36382782 0.79310581 -0.02725671
0.53428664 0.84743740 0.35754973
0.64855227 0.96065419 0.19596744
0.36561622 0.73208699 0.51606857
0.65404099 0.78907970 0.44898121
0.28770518 0.90215310 0.58619442
0.62028920 0.94044441 0.46498655
0.29763267 0.60954130 0.64229780
0.52426971 0.73561938 0.75788865
0.35691245 0.80621020 0.71624867
0.71616026 -0.00729540 0.96444100
0.78592940 0.15656078 0.03313774
0.81464496 0.31417477 0.11201743
0.94330633 0.20705478 0.00948442
0.79704159 0.14753297 0.24092434
0.96522064 0.06511179 0.27528138
0.87538429 0.17344247 0.43208931
0.75369508 0.06790935 0.54991761
0.87513255 0.18888877 0.63364197
0.95707353 0.54440661 0.61964775
0.62113400 0.88434489 0.73019156
0.90506604 0.02824654 0.93813453
0.86337642 0.33931916 0.88084276
0.77206305 0.45180553 0.02243197
0.01919483 0.46086922 0.18094389
0.89276612 0.57811835 0.09390503
0.92110383 0.50375753 0.89269516
0.73031488 0.37832567 0.30868324
0.87623102 0.45950041 0.27598824
0.73227505 0.55897954 0.29905311
0.93634568 0.62885046 0.29078955
0.75395535 0.43912591 0.49202737
0.87681703 0.40416316 0.63599727
0.76773447 0.57271940 0.64421260
0.87200793 0.53903844 0.45223856
0.02726906 0.35134923 0.96762527
0.77176444 0.56703727 0.89084887
0.06520042 0.59240914 0.78301346
0.75217104 0.68907625 0.04377017
0.93977250 0.75894800 0.12418069
0.80754433 -0.00483161 0.12258978
0.68536280 0.72386796 0.25886515
0.07427228 0.77665124 0.27040155
0.75937958 0.00493344 0.34569048
0.77634503 0.81691927 0.16155599
0.80377334 0.80867639 0.32932314
0.83028748 0.70043922 0.48567149
0.69209182 0.70550147 0.67313221
0.79461588 0.89332504 0.51109132
0.73991174 0.79792602 0.83003240
0.82970636 0.85631057 0.98833184
0.85363655 0.93746743 0.76752431
KC2P opt. all (VASP)
1
14.091680 0.022278 0.161102
0.026066 14.546570 -0.121021
0.128616 -0.101522 12.524943
Si C O
67 22 127
Direct configuration= 75
0.01673810 -0.00105297 0.95240113
0.06418722 0.04955987 0.20519850
0.19237545 0.18638099 0.34618162
0.97332678 0.16359263 0.69081682
0.18361468 0.18717264 0.64644240
0.96776063 0.94463409 0.72366170
0.17846890 0.13635419 0.88165061
0.12321431 0.40628825 0.01847263
0.18724081 0.57705965 0.12776795
0.01814836 0.34626950 0.18651743
0.16852968 0.54362632 0.38357352
-0.01002320 0.43774003 0.64916495
0.27178728 0.44651014 0.86564367
0.95563069 0.27908329 0.91312046
0.07608513 0.50096569 0.84853774
0.86301597 0.58480686 0.96423765
0.19677389 0.89198349 0.07554958
0.05270354 0.74483229 0.14721632
0.12601272 0.86700221 0.32044865
0.95842962 0.62611762 0.42143447
0.04375163 0.81668822 0.52943112
0.08986680 0.69747289 0.81536242
0.30572725 0.07625720 0.04184732
0.59424927 0.21647064 0.14004967
0.44287201 0.90456845 0.27862328
0.48655703 0.09254154 0.35910969
0.33549043 0.11415839 0.51964966
0.57672173 0.15361042 0.68576641
0.24742744 0.83874863 0.69327118
0.50274854 0.12885819 0.91149917
0.46730694 0.42247791 0.15658087
0.49013264 0.61852349 0.16127998
0.36713100 0.27599960 0.30713565
0.53130969 0.51382500 0.44043336
0.14344282 0.34905765 0.48778714
0.49593484 0.43828591 0.66918198
0.35407311 0.30516375 0.55138360
0.48335190 0.42511696 0.92119472
0.28147623 0.69634310 0.93718007
0.63860452 0.68901764 0.00896881
0.37806258 0.79765600 0.10318283
0.31419780 0.82945731 0.48714291
0.33201092 0.62232827 0.51798194
0.33310478 0.57090324 0.75469747
0.41981171 0.78182675 0.82127096
0.71040416 0.93866735 0.08662771
0.86596567 0.21576675 0.11149481
0.69154243 0.06230205 0.25750585
0.90072072 0.16097241 0.30439233
0.73644201 0.98479804 0.46975996
0.79843840 0.17439617 0.53371752
0.54157591 -0.03617220 0.76812520
0.80987504 0.05058793 0.00787548
0.73003502 0.35210423 0.04172352
0.93111589 0.53791131 0.20612662
0.62153189 0.35799839 0.28267395
0.78669327 0.47088427 0.35779475
0.66393961 0.36033930 0.52102848
0.84665208 0.50528248 0.57929933
0.62517417 0.31483350 0.78823803
0.81233364 0.44750277 0.88924932
0.51669294 0.61176226 0.83227176
0.84468324 0.76119796 0.05522238
0.64393089 0.62700642 0.32271012
0.77720747 0.79127452 0.46316313
0.63909023 0.77575183 0.77003021
0.83568052 0.85580957 0.85438523
0.15978358 0.17399258 0.07553028
0.24657520 0.85069880 0.37050288
0.13793007 0.78081881 0.62744786
0.15219553 0.87116367 0.85830305
0.19201039 0.76434212 0.85214161
0.03626006 0.89681927 0.84636483
0.39677339 0.14378315 0.98606622
0.40952746 0.52876698 0.47242495
0.38462094 0.65723859 0.85210734
0.57270110 0.79336318 0.01501005
0.63172684 0.85131075 0.03374219
0.34179892 0.86987968 0.35684896
0.60146402 0.86045771 0.42221511
0.42591637 0.91045807 0.80940363
0.95162158 0.25047754 0.22444629
0.68727705 0.24025427 0.52629356
0.66954031 0.33664022 0.91497154
0.70604936 0.39412755 0.83587005
0.96529475 0.82090538 0.86289099
0.75540583 0.77999350 0.25163455
0.69202771 0.61510724 0.68188143
0.98391021 0.73666830 0.89120502
0.08517659 0.07340255 0.89003182
0.08305165 0.14649448 0.11687425
0.12021083 0.33320815 0.12490595
0.24176496 0.15624121 0.11731203
0.14065607 0.10182626 0.29157409
0.26979584 0.13788284 0.42072263
0.12102607 0.25699873 0.41681840
0.25699708 0.25841554 0.27744264
0.07235516 0.19240331 0.62116222
0.24663447 0.09734059 0.60674012
0.98645759 0.21834255 0.80375545
0.36715485 0.32492728 0.42645785
0.98748979 0.05095382 0.69331009
0.27232487 0.07680584 0.91455992
0.16160934 0.21264759 0.98092472
0.19886967 0.19396359 0.77397247
0.07654116 0.50850550 0.97510689
0.20699597 0.47386646 0.08078370
0.08622693 0.63866419 0.12818667
0.25466448 0.64597402 0.05243824
0.05315415 0.38219450 0.55768240
0.18995885 0.43468177 0.42367709
0.05710852 0.56094702 0.41536265
0.19751865 0.56058585 0.25835248
0.05053829 0.42303456 0.75851506
0.22809214 0.29513358 0.57980127
0.18819448 0.37911939 0.90278745
0.23589290 0.61572404 0.44687967
0.36841323 0.42910739 0.92911268
0.22612901 0.55442404 0.86068637
0.89868314 0.69380075 0.93452004
0.30188754 0.45506279 0.74020352
0.18765115 0.91859811 0.94775280
0.27044340 0.82363421 0.14075663
0.03310969 0.99618254 0.08128425
0.26431035 0.98670187 0.10079861
0.10861674 0.81724891 0.07129148
0.12127314 0.94687336 0.22865974
0.45344869 0.87044756 0.15523567
0.00354225 0.72103299 0.47550669
-0.02333171 0.87296816 0.61922427
0.06831138 0.88840562 0.43377812
0.08606977 0.72404220 0.68132797
0.19773654 0.91898027 0.77074599
0.53938121 0.18942348 0.02592409
0.64327797 0.12110620 0.15917181
0.55691487 0.44327482 0.23742840
0.64598242 0.31984999 0.13039448
0.45370870 0.01318465 0.27395532
0.60166691 0.09164317 0.35229850
0.42651835 0.18029589 0.31453677
0.56967148 0.25841684 0.26998370
0.42974580 0.05885661 0.47296496
0.56286505 0.04225307 0.67554740
0.38553772 0.20190597 0.57935987
0.59532637 0.19113871 0.56002028
0.49903752 0.18075877 0.79217427
0.55218461 0.02732505 0.88181718
0.66311665 0.21423246 0.73998840
0.50250910 0.38373773 0.03913414
0.42505402 0.52599907 0.14769869
0.41686202 0.70088955 0.14833159
0.61968201 0.67021504 0.88069856
0.40274564 0.34550968 0.21376521
0.58376690 0.40515601 0.42462029
0.53529151 0.62819123 0.28029215
0.41528596 0.36944759 0.62337346
0.60117835 0.38798509 0.63335511
0.49943025 0.51635414 0.56818002
0.61590476 0.59413669 0.44470034
0.51152427 0.37070346 0.79724361
0.53623070 0.52261707 0.91310968
0.45685100 0.53261283 0.74217835
0.62489797 0.57082986 0.72194767
0.58637829 0.61516554 0.08644593
0.36420481 0.79338828 -0.02653067
0.53442725 0.84747316 0.35637416
0.64974407 0.96092657 0.19794007
0.36524021 0.73170865 0.51663043
0.65225259 0.78907171 0.45003242
0.28713278 0.90124335 0.58707449
0.61936386 0.94060549 0.46484942
0.29725168 0.60807582 0.64223879
0.52416652 0.73383600 0.75793912
0.35755085 0.80632434 0.71592087
0.71742373 -0.00749122 0.96499463
0.78609995 0.15576936 0.03471536
0.81666806 0.31525963 0.11006617
0.94372849 0.20635411 0.00861886
0.79618529 0.14802386 0.24176978
0.96520634 0.06598886 0.27498485
0.87564649 0.17356476 0.43265977
0.75360047 0.06820585 0.55100256
0.87472157 0.18984602 0.63333028
0.95703201 0.54371034 0.61990038
0.62117204 0.88299342 0.73098547
0.90558861 0.02889063 0.93798635
0.86424557 0.33940651 0.88034292
0.77305132 0.45266433 0.02149463
0.01918953 0.46177152 0.18206987
0.89335679 0.57845978 0.09299163
0.92159557 0.50460264 0.89260014
0.72983809 0.37701331 0.30900294
0.87524358 0.45912249 0.27477649
0.73150464 0.55804101 0.29916088
0.93570312 0.62862907 0.29010505
0.75341863 0.43903145 0.49265069
0.87648181 0.40393907 0.63557506
0.76895906 0.57325573 0.64478426
0.87243796 0.53878426 0.45196318
0.02793500 0.35125239 0.96703321
0.77233206 0.56694047 0.88833320
0.06474750 0.59263320 0.78350566
0.75200428 0.68818756 0.04404190
0.93960309 0.75843343 0.12491737
0.80993095 -0.00607913 0.12291669
0.68526870 0.72357266 0.25951752
0.07490080 0.77652141 0.27003860
0.75926900 0.00555316 0.34734069
0.77644728 0.81632382 0.16209658
0.80244443 0.80907300 0.33065500
0.82867028 0.69987329 0.48700806
0.69215048 0.70494671 0.67410790
0.79363612 0.89324857 0.51266091
0.74030911 0.79771961 0.83023936
0.83078378 0.85581102 0.98858490
0.85400686 0.93726963 0.76762136
KC2P opt. all (VASP)
1
14.096612 0.011132 0.155058
0.014552 14.544350 -0.114656
0.123380 -0.096133 12.523218
Si C O
67 22 127
Direct configuration= 76
0.01712514 -0.00104471 0.95192663
0.06413759 0.04958937 0.20522405
0.19181628 0.18674623 0.34611189
0.97310881 0.16395389 0.68997923
0.18319503 0.18735888 0.64593658
0.96795474 0.94477263 0.72263735
0.17850988 0.13668856 0.88119154
0.12370604 0.40635978 0.01839603
0.18727942 0.57771546 0.12748226
0.01834512 0.34653038 0.18760380
0.16807895 0.54375415 0.38362965
-0.01033604 0.43749821 0.64946712
0.27219183 0.44722353 0.86752223
0.95617211 0.27888001 0.91264376
0.07277214 0.50115056 0.84924892
0.86261096 0.58520571 0.96378140
0.19639440 0.89227524 0.07429914
0.05275764 0.74532919 0.14683723
0.12630008 0.86745584 0.31976075
0.95837605 0.62545049 0.42082261
0.04253261 0.81682441 0.52820555
0.08978120 0.69802810 0.81492406
0.30601531 0.07654819 0.04135783
0.59462860 0.21630232 0.13987536
0.44302562 0.90524085 0.27835373
0.48596854 0.09245614 0.35972536
0.33501099 0.11399466 0.51971295
0.57755891 0.15317969 0.68607676
0.24676204 0.83700228 0.69397707
0.50340591 0.12872608 0.91154432
0.46712747 0.42207951 0.15644349
0.48959485 0.61805302 0.16080273
0.36688386 0.27631895 0.30745636
0.53093890 0.51316266 0.44071934
0.14299844 0.34917439 0.48809860
0.49573934 0.43846486 0.66959749
0.35375346 0.30547909 0.55152912
0.48392378 0.42525202 0.92141545
0.28175338 0.69619326 0.93607967
0.63909849 0.68740469 0.00844643
0.37673121 0.79744649 0.10396357
0.31409575 0.82945540 0.48700614
0.33174720 0.62184571 0.51802547
0.33286970 0.57050395 0.75523257
0.41998370 0.78164368 0.82089787
0.71112040 0.93980135 0.08799236
0.86680247 0.21620303 0.11114617
0.69069470 0.06328047 0.25991490
0.90039746 0.16124517 0.30486906
0.73613236 0.98466262 0.47102450
0.79838721 0.17436917 0.53376503
0.54227036 -0.03676458 0.76881316
0.81107606 0.05025278 0.00862629
0.73073210 0.35266616 0.04156548
0.93050624 0.53759549 0.20553245
0.62132673 0.35733183 0.28147540
0.78621331 0.47022613 0.35747081
0.66312774 0.35939104 0.52099702
0.84660662 0.50501483 0.57932750
0.62539904 0.31487102 0.78803265
0.81273835 0.44736474 0.88809098
0.51692186 0.61196319 0.83145147
0.84423577 0.76119906 0.05595908
0.64341329 0.62631978 0.32279715
0.77609019 0.79116342 0.46428195
0.63950061 0.77436378 0.77163834
0.83616243 0.85575016 0.85472474
0.15958548 0.17355797 0.07593132
0.24727083 0.85060973 0.37022951
0.13604102 0.78085707 0.62682613
0.15256305 0.87200454 0.85694125
0.19267617 0.76520607 0.84933643
0.03700988 0.89677097 0.84593256
0.39686598 0.14396841 0.98511121
0.40922234 0.52843865 0.47237660
0.38504913 0.65717968 0.85220947
0.57512197 0.79270164 0.01523722
0.63263719 0.85332180 0.03470595
0.34149608 0.87029321 0.35708172
0.60073870 0.86081701 0.42230484
0.42623124 0.91033058 0.80967433
0.95189921 0.25045818 0.22461557
0.68688146 0.24009321 0.52611061
0.66997845 0.33689253 0.91517906
0.70672041 0.39407460 0.83554298
0.96598090 0.82169853 0.86318633
0.75516876 0.77973993 0.25296643
0.69257857 0.61442701 0.68192848
0.98491413 0.73647954 0.89284582
0.08565227 0.07366959 0.88981495
0.08326558 0.14677265 0.11648063
0.11995776 0.33433693 0.12521497
0.24186446 0.15575928 0.11718677
0.14027352 0.10248753 0.29163774
0.26911382 0.13807098 0.42106853
0.12078649 0.25751304 0.41695441
0.25704979 0.25853083 0.27739967
0.07213842 0.19281565 0.62054346
0.24618274 0.09754709 0.60691052
0.98683216 0.21787622 0.80352982
0.36603693 0.32587847 0.42662405
0.98743525 0.05137327 0.69201552
0.27262162 0.07743836 0.91399305
0.16190645 0.21302680 0.98087826
0.19844048 0.19439821 0.77362041
0.07687175 0.50859063 0.97536934
0.20744265 0.47441069 0.08077630
0.08660864 0.63939904 0.12653594
0.25492144 0.64671054 0.05165406
0.05308060 0.38219313 0.55844143
0.18943612 0.43507106 0.42392577
0.05706324 0.56124364 0.41510929
0.19673954 0.56101344 0.25842934
0.05005198 0.42279829 0.75864370
0.22784115 0.29517067 0.57998957
0.18908390 0.37916485 0.90411558
0.23585166 0.61562056 0.44673618
0.36903818 0.42989584 0.93076410
0.22715907 0.55531642 0.86046121
0.89940595 0.69370898 0.93435602
0.30228409 0.45451259 0.74188630
0.18881281 0.91857467 0.94597039
0.26917723 0.82376256 0.14106055
0.03396964 0.99635636 0.08067853
0.26491953 0.98634439 0.09961779
0.10743001 0.81845813 0.07047857
0.12133052 0.94736529 0.22891681
0.45238024 0.87020719 0.15549264
0.00195863 0.72098154 0.47433825
-0.02405704 0.87371534 0.61749278
0.06774346 0.88869828 0.43247750
0.08322840 0.72464113 0.68083048
0.19772507 0.91987064 0.76891403
0.54051734 0.19005167 0.02494596
0.64255995 0.12063066 0.15968742
0.55689226 0.44274296 0.23725772
0.64813494 0.31949470 0.13150030
0.45393539 0.01365142 0.27337906
0.60121015 0.09231802 0.35373781
0.42627019 0.18096553 0.31663135
0.56889297 0.25791104 0.26943762
0.42902731 0.05852499 0.47335684
0.56405819 0.04176845 0.67627348
0.38540888 0.20225444 0.57913700
0.59544384 0.19085279 0.55990325
0.49928957 0.18040972 0.79200931
0.55308521 0.02736119 0.88191083
0.66372466 0.21427956 0.74028674
0.50394546 0.38365329 0.03954586
0.42428973 0.52553533 0.14799246
0.41615594 0.70050475 0.14834528
0.62057903 0.67020771 0.87971599
0.40246488 0.34536646 0.21349319
0.58325006 0.40479791 0.42455692
0.53498393 0.62756705 0.27998118
0.41518264 0.36963885 0.62366971
0.60082082 0.38741754 0.63344550
0.49907477 0.51625181 0.56833481
0.61556604 0.59358220 0.44463367
0.51188227 0.37054197 0.79774794
0.53700684 0.52280166 0.91253480
0.45679487 0.53268774 0.74225708
0.62484260 0.56990719 0.72119516
0.58571001 0.61389175 0.08575250
0.36434045 0.79340922 -0.02600651
0.53438925 0.84760681 0.35523152
0.65091588 0.96138684 0.19977855
0.36470543 0.73135491 0.51684073
0.65084877 0.78875645 0.45091873
0.28650247 0.90000155 0.58738050
0.61854022 0.94052522 0.46460821
0.29688607 0.60708843 0.64202490
0.52422447 0.73231796 0.75804358
0.35828508 0.80639564 0.71542667
0.71854626 -0.00725418 0.96557418
0.78633562 0.15542069 0.03612384
0.81849601 0.31605954 0.10829685
0.94406217 0.20574652 0.00776032
0.79554734 0.14835735 0.24264727
0.96509906 0.06672775 0.27463004
0.87583988 0.17365246 0.43297886
0.75361976 0.06844335 0.55208206
0.87445549 0.19059000 0.63318217
0.95692610 0.54317755 0.62006411
0.62102788 0.88186619 0.73187884
0.90615549 0.02955071 0.93769055
0.86499680 0.33962023 0.87992378
0.77394872 0.45372120 0.02078157
0.01921814 0.46240129 0.18292072
0.89375726 0.57859504 0.09216063
0.92237907 0.50510217 0.89234969
0.72957047 0.37599310 0.30949090
0.87432321 0.45879645 0.27364976
0.73077627 0.55725981 0.29914562
0.93523951 0.62827870 0.28948346
0.75299148 0.43900355 0.49319014
0.87628637 0.40376399 0.63525206
0.77000891 0.57361304 0.64513407
0.87269035 0.53854611 0.45182290
0.02846046 0.35123571 0.96631147
0.77277992 0.56667921 0.88625277
0.06451315 0.59298303 0.78395527
0.75215280 0.68738351 0.04391329
0.93944850 0.75787378 0.12549069
0.81200648 -0.00719201 0.12322394
0.68496021 0.72295851 0.26006032
0.07548456 0.77620510 0.26974047
0.75925133 0.00618690 0.34873227
0.77655510 0.81584145 0.16260531
0.80135509 0.80948262 0.33182833
0.82718028 0.69937116 0.48812856
0.69221188 0.70457842 0.67485688
0.79275854 0.89322421 0.51392883
0.74099121 0.79747506 0.83053412
0.83128875 0.85543558 0.98890990
0.85437444 0.93698747 0.76738619
KC2P opt. all (VASP)
1
14.105196 -0.008267 0.144540
-0.005487 14.540487 -0.103579
0.114270 -0.086754 12.520216
Si C O
67 22 127
Direct configuration= 77
0.01779816 -0.00102951 0.95110109
0.06405131 0.04964064 0.20526846
0.19084401 0.18738124 0.34598970
0.97272960 0.16458293 0.68852088
0.18246494 0.18768280 0.64505568
0.96829198 0.94501468 0.72085450
0.17858134 0.13727089 0.88039225
0.12456154 0.40648500 0.01826308
0.18734735 0.57885717 0.12698447
0.01868848 0.34698402 0.18949455
0.16729507 0.54397600 0.38372685
-0.01088044 0.43707670 0.64999300
0.27289785 0.44846455 0.87079158
0.95711340 0.27852724 0.91181473
0.06700938 0.50146744 0.85048373
0.86190666 0.58589968 0.96298657
0.19573384 0.89278333 0.07212215
0.05285221 0.74619439 0.14617701
0.12680020 0.86824624 0.31856328
0.95828150 0.62428964 0.41975822
0.04041134 0.81706061 0.52607128
0.08963280 0.69899462 0.81416052
0.30651652 0.07705537 0.04050586
0.59528816 0.21600997 0.13957246
0.44329364 0.90641156 0.27788410
0.48494504 0.09230631 0.36079651
0.33417673 0.11370898 0.51982286
0.57901489 0.15243092 0.68661803
0.24560243 0.83396136 0.69520666
0.50454935 0.12849698 0.91162359
0.46681460 0.42138595 0.15620458
0.48865830 0.61723374 0.15997203
0.36645458 0.27687424 0.30801406
0.53029309 0.51200915 0.44121736
0.14222574 0.34937677 0.48864019
0.49539977 0.43877581 0.67032035
0.35319792 0.30602742 0.55178183
0.48491899 0.42548772 0.92179999
0.28223461 0.69593354 0.93416478
0.63995518 0.68459828 0.00753910
0.37441528 0.79707955 0.10532148
0.31391814 0.82945202 0.48676802
0.33128776 0.62100542 0.51810145
0.33246050 0.56980832 0.75616409
0.42028240 0.78132550 0.82024881
0.71236893 0.94177520 0.09036715
0.86825861 0.21696374 0.11053968
0.68922290 0.06498077 0.26410626
0.89983581 0.16171919 0.30569828
0.73559431 0.98442567 0.47322530
0.79829815 0.17432208 0.53384770
0.54347808 -0.03779515 0.77001168
0.81316545 0.04967058 0.00993442
0.73194547 0.35364525 0.04129051
0.92944482 0.53704538 0.20449805
0.62096810 0.35617214 0.27938974
0.78537720 0.46908019 0.35690718
0.66171399 0.35773950 0.52094243
0.84652717 0.50454890 0.57937672
0.62579014 0.31493675 0.78767534
0.81344147 0.44712577 0.88607537
0.51731987 0.61231375 0.83002378
0.84345780 0.76119991 0.05724093
0.64251191 0.62512390 0.32294880
0.77414706 0.79096784 0.46622841
0.64021359 0.77194735 0.77443888
0.83700092 0.85564719 0.85531613
0.15924049 0.17280099 0.07662954
0.24848070 0.85045579 0.36975440
0.13275437 0.78092152 0.62574233
0.15320273 0.87346948 0.85457059
0.19383383 0.76671252 0.84445379
0.03831397 0.89668819 0.84518090
0.39702671 0.14429161 0.98344891
0.40869102 0.52786680 0.47229248
0.38579402 0.65707765 0.85238766
0.57933266 0.79155329 0.01563528
0.63422438 0.85682271 0.03638236
0.34096997 0.87101241 0.35748621
0.59947746 0.86144136 0.42246008
0.42677901 0.91010892 0.81014587
0.95238228 0.25042474 0.22491047
0.68619292 0.23981246 0.52579200
0.67074116 0.33733215 0.91554041
0.70788752 0.39398354 0.83497433
0.96717588 0.82307976 0.86370024
0.75475682 0.77929741 0.25528460
0.69353593 0.61324375 0.68201147
0.98666139 0.73615129 0.89570268
0.08648004 0.07413515 0.88943766
0.08363790 0.14725736 0.11579547
0.11951932 0.33630107 0.12575158
0.24203677 0.15492068 0.11696927
0.13960901 0.10363794 0.29174760
0.26792784 0.13839731 0.42166982
0.12037052 0.25840780 0.41719046
0.25714162 0.25873159 0.27732482
0.07176154 0.19353345 0.61946595
0.24539730 0.09790580 0.60720653
0.98748297 0.21706521 0.80313785
0.36409361 0.32753243 0.42691151
0.98734014 0.05210409 0.68976190
0.27313840 0.07854004 0.91300610
0.16242384 0.21368728 0.98079732
0.19769422 0.19515434 0.77300690
0.07744714 0.50873907 0.97582634
0.20822050 0.47535855 0.08076332
0.08727266 0.64067964 0.12366252
0.25536902 0.64799333 0.05028874
0.05295312 0.38219014 0.55976248
0.18852747 0.43574778 0.42435779
0.05698474 0.56176002 0.41466801
0.19538481 0.56175658 0.25856207
0.04920571 0.42238631 0.75886739
0.22740468 0.29523479 0.58031705
0.19063211 0.37924431 0.90642793
0.23577968 0.61544047 0.44648649
0.37012756 0.43126793 0.93363822
0.22895217 0.55687118 0.86006941
0.90066316 0.69355032 0.93407124
0.30297426 0.45355440 0.74481603
0.19083252 0.91853657 0.94286913
0.26697489 0.82398406 0.14158833
0.03546552 0.99666044 0.07962485
0.26597802 0.98572377 0.09756341
0.10536671 0.82056174 0.06906158
0.12143122 0.94822142 0.22936386
0.45052131 0.86978721 0.15593919
-0.00079716 0.72089062 0.47230324
-0.02531890 0.87501599 0.61447782
0.06675507 0.88920774 0.43021302
0.07828592 0.72568010 0.67996160
0.19770521 0.92142152 0.76572468
0.54249410 0.19114721 0.02324392
0.64131051 0.11980167 0.16058466
0.55685207 0.44181733 0.23696112
0.65187979 0.31887847 0.13342714
0.45433005 0.01446453 0.27237586
0.60041744 0.09349109 0.35624193
0.42584078 0.18212937 0.32027615
0.56753756 0.25702998 0.26848695
0.42777716 0.05794657 0.47403859
0.56613363 0.04092608 0.67753867
0.38518509 0.20286095 0.57874868
0.59564772 0.19035537 0.55969992
0.49972745 0.17980263 0.79172273
0.55465207 0.02742524 0.88207457
0.66478267 0.21436215 0.74080649
0.50644438 0.38350797 0.04026376
0.42295964 0.52472696 0.14850352
0.41492705 0.69983405 0.14836883
0.62213890 0.67019677 0.87800661
0.40197606 0.34511698 0.21301962
0.58235039 0.40417397 0.42444650
0.53444775 0.62648043 0.27944022
0.41500336 0.36997143 0.62418508
0.60019810 0.38642915 0.63360303
0.49845632 0.51607312 0.56860400
0.61497595 0.59261667 0.44451783
0.51250517 0.37026105 0.79862619
0.53835695 0.52312436 0.91153473
0.45669736 0.53281800 0.74239400
0.62474448 0.56830164 0.71988620
0.58454516 0.61167421 0.08454615
0.36457678 0.79344550 -0.02509409
0.53432261 0.84784011 0.35324260
0.65295628 0.96218833 0.20297903
0.36377472 0.73073838 0.51720660
0.64840673 0.78820526 0.45246043
0.28540436 0.89783913 0.58791369
0.61710710 0.94038456 0.46418777
0.29624849 0.60536950 0.64165320
0.52432318 0.72967578 0.75822680
0.35956218 0.80652104 0.71456708
0.72049980 -0.00684046 0.96658363
0.78674602 0.15481322 0.03857582
0.82167603 0.31745540 0.10521818
0.94464123 0.20468998 0.00626686
0.79443856 0.14893638 0.24417370
0.96491326 0.06801390 0.27401172
0.87617664 0.17380517 0.43353433
0.75365435 0.06885606 0.55396074
0.87399357 0.19188466 0.63292348
0.95674119 0.54224995 0.62034945
0.62077607 0.87990344 0.73343464
0.90714243 0.03070056 0.93717561
0.86630372 0.33999348 0.87919470
0.77551094 0.45556239 0.01954030
0.01926936 0.46349693 0.18440109
0.89445361 0.57883154 0.09071448
0.92374264 0.50597283 0.89191399
0.72910375 0.37421671 0.31034088
0.87272089 0.45822846 0.27168820
0.72950801 0.55589913 0.29911913
0.93443209 0.62766866 0.28840150
0.75224870 0.43895408 0.49412872
0.87594591 0.40345922 0.63468988
0.77183603 0.57423614 0.64574350
0.87312899 0.53813201 0.45157916
0.02937410 0.35120785 0.96505575
0.77355734 0.56622641 0.88263238
0.06410624 0.59359132 0.78473730
0.75240993 0.68598430 0.04369030
0.93917913 0.75689912 0.12648892
0.81561579 -0.00912645 0.12376149
0.68442301 0.72188878 0.26100536
0.07649945 0.77565552 0.26922238
0.75922240 0.00728904 0.35115372
0.77674233 0.81500169 0.16349128
0.79946135 0.81019336 0.33386921
0.82458819 0.69849445 0.49007796
0.69231865 0.70393701 0.67616088
0.79123262 0.89317981 0.51613490
0.74217769 0.79705013 0.83104796
0.83216690 0.85478257 0.98947633
0.85501336 0.93649701 0.76697744
KC2P opt. all (VASP)
1
14.109480 -0.017943 0.140139
-0.015504 14.537975 -0.096581
0.110465 -0.080797 12.519744
Si C O
67 22 127
Direct configuration= 78
0.01821534 -0.00086597 0.95056408
0.06396808 0.04975289 0.20536289
0.19044881 0.18779780 0.34605389
0.97261609 0.16484470 0.68786392
0.18221442 0.18787096 0.64482452
0.96839058 0.94513307 0.71990989
0.17875133 0.13772017 0.88001993
0.12515185 0.40662114 0.01821887
0.18735843 0.57945906 0.12672390
0.01878977 0.34714189 0.19035701
0.16704376 0.54414642 0.38356885
-0.01119207 0.43683125 0.65011273
0.27319175 0.44916700 0.87242759
0.95763477 0.27843375 0.91128423
0.06297137 0.50147649 0.85128367
0.86168045 0.58626590 0.96278611
0.19554806 0.89303624 0.07121188
0.05291633 0.74664858 0.14586085
0.12725356 0.86830885 0.31820569
0.95821305 0.62369805 0.41891636
0.03929071 0.81717680 0.52476985
0.08957323 0.69947046 0.81400398
0.30659581 0.07728151 0.04016910
0.59557810 0.21593460 0.13934903
0.44334096 0.90674621 0.27785873
0.48437906 0.09235138 0.36136369
0.33371084 0.11363343 0.51992320
0.57975484 0.15215558 0.68683147
0.24507390 0.83264872 0.69606511
0.50522896 0.12835385 0.91153857
0.46668387 0.42119509 0.15605544
0.48798369 0.61682787 0.15957515
0.36618416 0.27724492 0.30834726
0.52992610 0.51154717 0.44153039
0.14194766 0.34954792 0.48892802
0.49529750 0.43878906 0.67059971
0.35289385 0.30630429 0.55187751
0.48542772 0.42561759 0.92195362
0.28261584 0.69581292 0.93322080
0.64043539 0.68305036 0.00708100
0.37337658 0.79676624 0.10589485
0.31395005 0.82929164 0.48713593
0.33109799 0.62064219 0.51799082
0.33215453 0.56938097 0.75660706
0.42064510 0.78107238 0.82002431
0.71293753 0.94293907 0.09168038
0.86921555 0.21738712 0.11012701
0.68865810 0.06590676 0.26621791
0.89946663 0.16194096 0.30596877
0.73527299 0.98437724 0.47443558
0.79823412 0.17436989 0.53390241
0.54409942 -0.03842957 0.77066972
0.81433180 0.04950092 0.01060715
0.73262912 0.35424910 0.04107668
0.92894697 0.53691210 0.20395197
0.62086679 0.35563426 0.27832315
0.78487166 0.46847771 0.35673065
0.66098900 0.35729547 0.52094270
0.84640869 0.50434177 0.57928069
0.62592774 0.31501999 0.78744876
0.81382564 0.44694786 0.88497929
0.51745718 0.61245333 0.82904923
0.84313286 0.76121258 0.05801881
0.64208220 0.62454760 0.32319909
0.77305924 0.79063170 0.46740938
0.64050822 0.77067327 0.77569971
0.83751832 0.85563527 0.85563964
0.15981729 0.17274161 0.07635789
0.24839507 0.85029765 0.36911487
0.13114866 0.78092030 0.62509705
0.15364214 0.87418926 0.85327081
0.19439236 0.76752989 0.84187152
0.03894891 0.89674411 0.84496005
0.39707009 0.14451429 0.98256613
0.40842120 0.52756032 0.47216354
0.38611031 0.65709950 0.85245436
0.58189381 0.79178321 0.01617941
0.63432366 0.85772455 0.03715165
0.34130429 0.87153436 0.35748459
0.59878183 0.86150835 0.42253395
0.42707375 0.90991529 0.81052677
0.95246867 0.25039778 0.22521243
0.68580048 0.23947819 0.52566123
0.67127314 0.33755680 0.91581353
0.70847446 0.39380730 0.83456884
0.96794297 0.82349627 0.86408936
0.75448776 0.77922632 0.25585000
0.69396015 0.61258902 0.68198768
0.98749376 0.73623540 0.89691156
0.08685057 0.07425676 0.88917645
0.08332906 0.14731418 0.11580473
0.11925302 0.33711912 0.12626078
0.24204410 0.15439237 0.11672447
0.13900321 0.10420821 0.29164075
0.26727850 0.13859920 0.42189920
0.12018178 0.25888924 0.41715903
0.25703808 0.25874790 0.27729003
0.07151533 0.19387071 0.61880259
0.24498439 0.09807955 0.60747950
0.98769986 0.21672757 0.80283179
0.36310170 0.32839075 0.42685251
0.98715336 0.05237817 0.68868837
0.27335668 0.07923299 0.91244897
0.16268831 0.21385190 0.98088200
0.19731444 0.19562523 0.77265539
0.07792902 0.50884018 0.97616922
0.20865258 0.47592450 0.08074775
0.08757208 0.64129599 0.12226658
0.25554411 0.64866758 0.04973098
0.05295044 0.38215720 0.56037991
0.18795034 0.43597658 0.42463300
0.05686898 0.56196074 0.41450348
0.19479428 0.56221296 0.25847430
0.04876539 0.42214573 0.75889467
0.22717480 0.29530730 0.58042319
0.19151108 0.37923064 0.90772252
0.23566105 0.61533018 0.44640408
0.37078768 0.43198374 0.93511550
0.23016989 0.55787151 0.85989708
0.90131887 0.69348623 0.93416559
0.30339783 0.45302954 0.74630957
0.19181929 0.91845229 0.94154296
0.26577642 0.82401705 0.14187377
0.03636269 0.99682109 0.07916703
0.26647147 0.98534122 0.09647992
0.10418498 0.82159191 0.06834317
0.12139597 0.94867781 0.22954553
0.44952075 0.86960021 0.15620201
-0.00218265 0.72103654 0.47141956
-0.02594817 0.87585128 0.61302462
0.06617197 0.88945284 0.42918909
0.07573696 0.72640709 0.67939177
0.19738323 0.92187724 0.76419348
0.54364802 0.19174141 0.02241845
0.64064673 0.11935745 0.16113360
0.55682113 0.44136021 0.23669087
0.65377156 0.31854766 0.13429234
0.45467008 0.01512239 0.27190617
0.59995595 0.09408525 0.35756413
0.42561103 0.18261280 0.32212581
0.56686741 0.25655753 0.26772273
0.42717877 0.05761216 0.47433320
0.56722189 0.04053897 0.67804210
0.38509168 0.20302618 0.57854382
0.59580197 0.19011118 0.55975327
0.50015783 0.17938507 0.79143424
0.55538903 0.02746934 0.88224967
0.66522169 0.21446004 0.74115255
0.50765916 0.38349351 0.04047521
0.42235840 0.52429368 0.14876403
0.41430348 0.69952003 0.14841563
0.62296889 0.67014665 0.87721655
0.40161853 0.34489339 0.21290849
0.58193021 0.40366971 0.42445619
0.53425280 0.62591520 0.27901121
0.41484045 0.37011664 0.62454191
0.59985643 0.38590887 0.63377243
0.49823241 0.51592585 0.56870840
0.61462079 0.59211213 0.44443902
0.51277451 0.37026178 0.79914947
0.53903366 0.52340863 0.91104556
0.45655291 0.53285772 0.74257570
0.62485448 0.56749420 0.71916603
0.58396801 0.61062485 0.08385131
0.36449536 0.79330230 -0.02468086
0.53424437 0.84808937 0.35225150
0.65412149 0.96276766 0.20467787
0.36315360 0.73048018 0.51718157
0.64720903 0.78801007 0.45316482
0.28470075 0.89645772 0.58788981
0.61649033 0.94051054 0.46408582
0.29591978 0.60458588 0.64162123
0.52447004 0.72842161 0.75830006
0.36019687 0.80660438 0.71396674
0.72148278 -0.00635389 0.96721227
0.78712608 0.15461039 0.03988036
0.82335122 0.31811059 0.10353658
0.94487094 0.20419739 0.00553816
0.79385649 0.14912936 0.24518864
0.96481075 0.06854110 0.27358539
0.87631204 0.17386513 0.43382631
0.75367491 0.06887752 0.55496708
0.87383103 0.19251813 0.63291529
0.95665678 0.54197101 0.62046819
0.62056389 0.87881331 0.73445775
0.90782565 0.03126325 0.93677149
0.86697237 0.34028658 0.87876498
0.77625565 0.45649811 0.01892508
0.01931670 0.46386216 0.18511344
0.89473706 0.57881869 0.08999657
0.92468127 0.50633066 0.89148305
0.72886346 0.37335280 0.31093702
0.87172625 0.45790806 0.27075692
0.72881602 0.55520608 0.29901520
0.93407026 0.62723587 0.28790909
0.75186181 0.43891706 0.49447671
0.87580020 0.40317302 0.63451177
0.77263927 0.57447573 0.64604803
0.87323656 0.53785672 0.45149594
0.02982228 0.35125539 0.96424939
0.77410481 0.56592910 0.88087687
0.06408922 0.59396521 0.78512072
0.75284981 0.68512877 0.04332131
0.93896205 0.75637080 0.12690616
0.81746298 -0.01007040 0.12397489
0.68419596 0.72126036 0.26151152
0.07711669 0.77538254 0.26892999
0.75920248 0.00792808 0.35256650
0.77675762 0.81440795 0.16440469
0.79862501 0.81069231 0.33511505
0.82302016 0.69827022 0.49100077
0.69244690 0.70345245 0.67677950
0.79040780 0.89308243 0.51723800
0.74305838 0.79678684 0.83142694
0.83239667 0.85450405 0.98971353
0.85542683 0.93620396 0.76657148
KC2P opt. all (VASP)
1
14.119170 -0.039832 0.130181
-0.038165 14.532294 -0.080751
0.101859 -0.067321 12.518675
Si C O
67 22 127
Direct configuration= 79
0.01915874 -0.00049482 0.94934937
0.06378010 0.05000665 0.20557630
0.18955579 0.18873965 0.34619826
0.97235942 0.16543741 0.68637729
0.18164802 0.18829653 0.64430113
0.96861318 0.94540194 0.71777287
0.17913626 0.13873730 0.87917722
0.12648702 0.40693010 0.01811917
0.18738432 0.58082112 0.12613367
0.01901961 0.34749841 0.19230800
0.16647562 0.54453179 0.38321099
-0.01189715 0.43627533 0.65038365
0.27385853 0.45075528 0.87612798
0.95881337 0.27822349 0.91008467
0.05383995 0.50149013 0.85309003
0.86116934 0.58709435 0.96233195
0.19512777 0.89360904 0.06915216
0.05306188 0.74767660 0.14514510
0.12827872 0.86845153 0.31739702
0.95805677 0.62236021 0.41701258
0.03675582 0.81743917 0.52182466
0.08943920 0.70054712 0.81364917
0.30677527 0.07779360 0.03940705
0.59623356 0.21576471 0.13884391
0.44344850 0.90750348 0.27780094
0.48309951 0.09245196 0.36264627
0.33265719 0.11346169 0.52014992
0.58142793 0.15153354 0.68731526
0.24387704 0.82967720 0.69800839
0.50676563 0.12803109 0.91134695
0.46638783 0.42076320 0.15571821
0.48645718 0.61590892 0.15867727
0.36557340 0.27808289 0.30910034
0.52909561 0.51050107 0.44223883
0.14131924 0.34993445 0.48957871
0.49506642 0.43881865 0.67123158
0.35220669 0.30693016 0.55209336
0.48657851 0.42591205 0.92230142
0.28347720 0.69554144 0.93108575
0.64151858 0.67954924 0.00604704
0.37102744 0.79605525 0.10719152
0.31402219 0.82892849 0.48796846
0.33066819 0.61982019 0.51774084
0.33146215 0.56841318 0.75760946
0.42146481 0.78050045 0.81951706
0.71422610 0.94557206 0.09465020
0.87138007 0.21834687 0.10919367
0.68738362 0.06799906 0.27099332
0.89863226 0.16244193 0.30658010
0.73454700 0.98426606 0.47717336
0.79808944 0.17447791 0.53402606
0.54550394 -0.03986464 0.77215969
0.81696963 0.04911821 0.01213021
0.73417603 0.35561658 0.04059274
0.92782054 0.53661031 0.20271636
0.62063618 0.35441812 0.27591085
0.78372731 0.46711397 0.35633165
0.65934874 0.35628975 0.52094328
0.84614034 0.50387302 0.57906363
0.62623890 0.31520876 0.78693621
0.81469347 0.44654694 0.88250022
0.51776736 0.61277025 0.82684447
0.84239850 0.76124003 0.05977829
0.64110965 0.62324281 0.32376570
0.77059931 0.78986842 0.47008058
0.64117323 0.76778986 0.77855388
0.83868857 0.85560880 0.85637192
0.16112143 0.17260837 0.07574389
0.24820078 0.84994031 0.36766824
0.12751695 0.78091571 0.62363597
0.15463624 0.87581967 0.85032983
0.19565521 0.76938249 0.83602918
0.04038476 0.89687177 0.84446090
0.39716801 0.14501901 0.98056881
0.40781043 0.52686658 0.47187202
0.38682566 0.65714936 0.85260547
0.58768654 0.79230677 0.01741215
0.63455010 0.85976445 0.03889091
0.34206121 0.87271581 0.35748053
0.59720882 0.86165879 0.42270042
0.42774021 0.90947730 0.81138894
0.95266417 0.25033661 0.22589564
0.68491234 0.23872140 0.52536553
0.67247673 0.33806562 0.91643153
0.70980127 0.39340982 0.83365224
0.96967864 0.82443945 0.86496975
0.75387952 0.77906453 0.25712893
0.69491845 0.61110832 0.68193505
0.98937700 0.73642582 0.89964692
0.08768858 0.07453272 0.88858567
0.08263072 0.14744225 0.11582535
0.11865241 0.33896913 0.12741147
0.24205968 0.15319728 0.11617137
0.13763408 0.10549768 0.29139778
0.26581049 0.13905478 0.42241732
0.11975569 0.25997826 0.41708716
0.25680392 0.25878467 0.27721124
0.07095866 0.19463402 0.61730127
0.24405107 0.09847178 0.60809648
0.98818964 0.21596425 0.80214001
0.36085985 0.33033133 0.42671712
0.98673076 0.05299901 0.68625927
0.27385110 0.08080169 0.91118792
0.16328672 0.21422471 0.98107358
0.19645613 0.19669040 0.77185929
0.07901916 0.50906936 0.97694517
0.20963063 0.47720567 0.08071217
0.08824935 0.64269226 0.11910808
0.25594084 0.65019391 0.04846847
0.05294469 0.38208210 0.56177675
0.18664571 0.43649313 0.42525484
0.05660741 0.56241486 0.41413092
0.19345947 0.56324475 0.25827466
0.04776925 0.42160069 0.75895631
0.22665513 0.29547093 0.58066303
0.19349963 0.37919983 0.91065196
0.23539256 0.61508053 0.44621771
0.37228259 0.43360294 0.93845711
0.23292526 0.56013683 0.85950695
0.90280170 0.69334214 0.93437966
0.30435581 0.45184128 0.74968936
0.19404992 0.91826434 0.93854374
0.26306634 0.82408961 0.14251850
0.03839160 0.99718637 0.07813186
0.26758613 0.98447744 0.09402970
0.10151376 0.82392161 0.06671565
0.12131710 0.94971019 0.22995591
0.44725783 0.86917536 0.15679600
-0.00531622 0.72136543 0.46941913
-0.02737077 0.87774159 0.60973555
0.06485306 0.89000747 0.42687191
0.06997334 0.72804862 0.67809966
0.19665487 0.92290928 0.76072868
0.54625804 0.19308834 0.02055121
0.63914523 0.11835086 0.16237546
0.55675025 0.44032617 0.23608006
0.65804976 0.31780121 0.13625159
0.45543981 0.01661178 0.27084305
0.59891406 0.09542764 0.36055413
0.42509337 0.18370452 0.32630939
0.56535064 0.25548829 0.26599395
0.42582515 0.05685436 0.47499962
0.56968267 0.03966427 0.67918236
0.38488060 0.20340007 0.57808008
0.59615045 0.18955888 0.55987439
0.50113027 0.17844123 0.79078249
0.55705582 0.02757006 0.88264634
0.66621489 0.21468186 0.74193565
0.51040648 0.38346242 0.04095457
0.42099815 0.52331222 0.14935343
0.41289280 0.69880855 0.14852139
0.62484533 0.67003524 0.87542997
0.40080955 0.34438707 0.21265708
0.58097918 0.40252814 0.42447842
0.53381076 0.62463645 0.27804125
0.41447247 0.37044463 0.62534884
0.59908302 0.38473102 0.63415603
0.49772588 0.51559220 0.56894459
0.61381672 0.59097011 0.44426108
0.51338396 0.37026334 0.80033349
0.54056419 0.52405328 0.90993912
0.45622641 0.53294719 0.74298660
0.62510151 0.56566814 0.71753794
0.58266068 0.60825039 0.08228027
0.36431124 0.79297777 -0.02374591
0.53406722 0.84865414 0.35000901
0.65675859 0.96407860 0.20852127
0.36174852 0.72989506 0.51712476
0.64450057 0.78756599 0.45475759
0.28310729 0.89333117 0.58783698
0.61509563 0.94079473 0.46385454
0.29517512 0.60281244 0.64154965
0.52480017 0.72558413 0.75846753
0.36163199 0.80679444 0.71260903
0.72370694 -0.00525208 0.96863459
0.78798605 0.15415083 0.04283215
0.82713968 0.31959709 0.09973292
0.94538921 0.20308390 0.00389047
0.79254108 0.14956419 0.24748399
0.96457952 0.06973417 0.27262016
0.87661853 0.17400073 0.43448688
0.75372207 0.06892518 0.55724367
0.87346445 0.19395115 0.63289582
0.95646554 0.54133965 0.62073710
0.62008292 0.87634557 0.73677349
0.90937142 0.03253777 0.93585709
0.86848474 0.34095115 0.87779302
0.77794093 0.45861693 0.01753273
0.01942478 0.46468795 0.18672452
0.89537762 0.57879072 0.08837271
0.92680428 0.50714209 0.89050846
0.72831900 0.37139725 0.31228655
0.86947582 0.45718249 0.26864975
0.72724991 0.55363704 0.29878040
0.93325100 0.62625658 0.28679541
0.75098700 0.43883239 0.49526368
0.87547012 0.40252542 0.63410910
0.77445637 0.57501877 0.64673728
0.87347934 0.53723409 0.45130810
0.03083542 0.35136439 0.96242551
0.77534137 0.56525887 0.87690630
0.06405156 0.59481077 0.78598762
0.75384299 0.68319411 0.04248803
0.93847050 0.75517474 0.12785054
0.82163897 -0.01220357 0.12446039
0.68368179 0.71983772 0.26265721
0.07851196 0.77476610 0.26826939
0.75915933 0.00937262 0.35576172
0.77679179 0.81306374 0.16647183
0.79673520 0.81181881 0.33793213
0.81947428 0.69775967 0.49308741
0.69273652 0.70235573 0.67817969
0.78854298 0.89285981 0.51973292
0.74504985 0.79619210 0.83228535
0.83291599 0.85387399 0.99025069
0.85636116 0.93554193 0.76565379
KC2P opt. all (VASP)
1
14.121673 -0.045648 0.126913
-0.044240 14.526505 -0.071657
0.099037 -0.059515 12.517748
Si C O
67 22 127
Direct configuration= 80
0.01968076 -0.00017630 0.94892112
0.06355460 0.05038991 0.20565721
0.18919904 0.18912883 0.34647594
0.97239771 0.16555773 0.68595869
0.18142111 0.18857747 0.64426778
0.96856495 0.94553301 0.71686354
0.17931713 0.13946606 0.87893331
0.12706136 0.40724124 0.01827723
0.18736166 0.58138844 0.12574311
0.01885549 0.34762464 0.19301256
0.16645534 0.54471484 0.38277159
-0.01218169 0.43597910 0.65013804
0.27406801 0.45152829 0.87758692
0.95934415 0.27811662 0.90944105
0.04803089 0.50146194 0.85433393
0.86098627 0.58737977 0.96228165
0.19503889 0.89371774 0.06844381
0.05307435 0.74797401 0.14478641
0.12872290 0.86806319 0.31737883
0.95800330 0.62197447 0.41593946
0.03568198 0.81769102 0.52042186
0.08921471 0.70090819 0.81356149
0.30667344 0.07772650 0.03910985
0.59660877 0.21559647 0.13845397
0.44337859 0.90768617 0.27800873
0.48263891 0.09275682 0.36327537
0.33216913 0.11366121 0.52030678
0.58209179 0.15133340 0.68734337
0.24356463 0.82895273 0.69869349
0.50752411 0.12795380 0.91109515
0.46628661 0.42068346 0.15549719
0.48573869 0.61571548 0.15849212
0.36522328 0.27835198 0.30964694
0.52879728 0.51009598 0.44245535
0.14117232 0.35019686 0.48995714
0.49509442 0.43866570 0.67142331
0.35194852 0.30714792 0.55207360
0.48710153 0.42621957 0.92250114
0.28402870 0.69536510 0.93035289
0.64166971 0.67857375 0.00579769
0.37003991 0.79564079 0.10739475
0.31405443 0.82854364 0.48783548
0.33052141 0.61956588 0.51763906
0.33101671 0.56807679 0.75788867
0.42201360 0.78009027 0.81930282
0.71428309 0.94668312 0.09589465
0.87267587 0.21883926 0.10865857
0.68738950 0.06898350 0.27261856
0.89821614 0.16251345 0.30649252
0.73416848 0.98437731 0.47833621
0.79787514 0.17468876 0.53405030
0.54615423 -0.04041131 0.77274325
0.81843398 0.04938424 0.01277494
0.73524755 0.35636440 0.04055426
0.92751113 0.53640915 0.20229415
0.62099222 0.35388571 0.27511809
0.78315552 0.46655202 0.35631481
0.65885680 0.35643859 0.52084619
0.84593635 0.50366742 0.57876193
0.62639933 0.31541155 0.78689084
0.81519488 0.44638382 0.88152769
0.51757965 0.61265382 0.82571442
0.84235805 0.76137460 0.06063051
0.64081826 0.62281634 0.32393965
0.76916276 0.78967443 0.47136406
0.64171795 0.76677157 0.77935975
0.83953642 0.85570581 0.85660371
0.16088707 0.17267578 0.07520653
0.24810607 0.84977824 0.36698438
0.12598208 0.78077583 0.62296861
0.15498388 0.87641833 0.84899279
0.19611387 0.76999511 0.83373589
0.04088959 0.89733263 0.84429733
0.39721378 0.14531012 0.97964339
0.40748671 0.52659335 0.47165205
0.38716535 0.65732863 0.85252828
0.58978070 0.79141744 0.01783621
0.63516850 0.86130365 0.04033515
0.34243812 0.87315661 0.35769056
0.59656442 0.86123853 0.42270752
0.42803292 0.90908697 0.81192057
0.95250862 0.25041691 0.22629306
0.68473902 0.23821160 0.52522475
0.67306275 0.33832226 0.91626052
0.71010514 0.39289138 0.83317328
0.97060841 0.82376486 0.86577093
0.75349445 0.77899114 0.25792902
0.69514847 0.61069861 0.68182292
0.99001050 0.73743984 0.90017150
0.08816802 0.07463268 0.88809869
0.08299739 0.14771587 0.11565768
0.11845956 0.33941310 0.12802955
0.24233601 0.15252405 0.11601625
0.13686495 0.10612144 0.29125810
0.26514319 0.13926362 0.42260062
0.11960193 0.26040819 0.41676016
0.25648687 0.25869248 0.27706935
0.07078058 0.19492623 0.61652721
0.24372157 0.09855816 0.60849196
0.98820807 0.21581733 0.80166008
0.35992379 0.33115217 0.42659330
0.98634978 0.05305326 0.68538953
0.27422480 0.08163316 0.91069326
0.16361549 0.21413891 0.98117379
0.19612362 0.19732396 0.77155793
0.07975989 0.50914630 0.97689509
0.21018436 0.47795044 0.08074410
0.08844197 0.64334979 0.11798779
0.25592472 0.65080743 0.04824193
0.05307003 0.38195697 0.56215240
0.18597250 0.43665174 0.42550413
0.05644314 0.56248484 0.41408165
0.19306339 0.56384057 0.25782885
0.04729805 0.42153391 0.75921348
0.22646008 0.29563224 0.58066493
0.19465237 0.37901147 0.91198436
0.23512964 0.61495412 0.44617110
0.37306591 0.43433805 0.93986981
0.23468715 0.56142286 0.85947380
0.90341529 0.69331494 0.93476585
0.30482496 0.45128139 0.75122403
0.19499228 0.91810577 0.93788714
0.26193622 0.82393010 0.14266338
0.03940024 0.99726064 0.07761328
0.26806556 0.98420087 0.09294087
0.10041719 0.82497411 0.06600331
0.12120224 0.95012732 0.23005066
0.44629514 0.86905718 0.15703730
-0.00675398 0.72157847 0.46861675
-0.02790285 0.87872627 0.60842258
0.06427518 0.89013689 0.42597015
0.06773609 0.72905086 0.67767100
0.19601412 0.92277091 0.75934847
0.54746078 0.19360499 0.01975035
0.63844702 0.11800167 0.16313422
0.55668009 0.43995680 0.23559391
0.65966249 0.31739110 0.13678527
0.45592581 0.01735215 0.27045216
0.59826973 0.09600747 0.36194193
0.42472640 0.18416796 0.32805100
0.56479647 0.25521325 0.26466574
0.42519325 0.05645230 0.47525577
0.57077153 0.03920569 0.67956547
0.38471286 0.20334758 0.57775155
0.59618112 0.18916549 0.56037201
0.50185606 0.17791282 0.79032905
0.55766669 0.02755467 0.88304258
0.66648739 0.21485983 0.74237298
0.51141035 0.38361063 0.04097253
0.42051364 0.52278123 0.14953416
0.41242056 0.69841310 0.14869154
0.62573683 0.66985145 0.87504839
0.40044296 0.34417165 0.21254487
0.58052346 0.40191168 0.42467797
0.53367445 0.62405296 0.27728521
0.41404763 0.37041141 0.62573782
0.59863435 0.38421321 0.63459158
0.49764209 0.51537582 0.56913125
0.61335151 0.59045305 0.44439508
0.51354889 0.37046417 0.80088187
0.54118015 0.52440507 0.90943027
0.45604609 0.53283328 0.74316784
0.62555468 0.56488463 0.71675674
0.58206938 0.60746426 0.08154452
0.36385520 0.79261768 -0.02337677
0.53408372 0.84907488 0.34932563
0.65807770 0.96481633 0.21014029
0.36108949 0.72954983 0.51684091
0.64327091 0.78772413 0.45523486
0.28207051 0.89188767 0.58778230
0.61464776 0.94110565 0.46394312
0.29494704 0.60215021 0.64175541
0.52512095 0.72470619 0.75829820
0.36219974 0.80691962 0.71204107
0.72451777 -0.00442818 0.96951931
0.78876686 0.15396529 0.04419616
0.82867136 0.32025006 0.09781004
0.94557259 0.20287388 0.00313394
0.79171630 0.14951796 0.24893518
0.96433512 0.06996055 0.27209093
0.87668831 0.17403432 0.43489999
0.75373944 0.06870495 0.55835827
0.87340564 0.19453960 0.63309406
0.95639150 0.54140726 0.62081202
0.61983011 0.87505738 0.73819384
0.91014981 0.03297487 0.93531237
0.86915655 0.34141572 0.87719729
0.77856447 0.45937716 0.01681287
0.01934087 0.46480655 0.18742647
0.89560565 0.57851951 0.08783927
0.92785228 0.50748650 0.88976536
0.72787320 0.37057780 0.31309622
0.86827046 0.45695730 0.26785478
0.72650664 0.55293240 0.29858514
0.93294173 0.62572409 0.28639332
0.75058656 0.43879770 0.49530805
0.87526990 0.40201491 0.63412041
0.77494399 0.57502541 0.64704930
0.87338371 0.53690331 0.45116115
0.03136297 0.35159547 0.96142447
0.77649624 0.56489079 0.87548410
0.06439736 0.59481085 0.78656703
0.75472565 0.68204533 0.04177144
0.93818763 0.75466706 0.12818034
0.82330523 -0.01297347 0.12451157
0.68376908 0.71935537 0.26318066
0.07927303 0.77456691 0.26787131
0.75905593 0.01013522 0.35757336
0.77681147 0.81233378 0.16748181
0.79576933 0.81228058 0.33886263
0.81767888 0.69757726 0.49397098
0.69301380 0.70153540 0.67872605
0.78762047 0.89242518 0.52083073
0.74594376 0.79571067 0.83264209
0.83289058 0.85361908 0.99046790
0.85685753 0.93516943 0.76511837
KC2P opt. all (VASP)
1
14.123484 -0.049855 0.124549
-0.048634 14.522317 -0.065079
0.096996 -0.053869 12.517078
Si C O
67 22 127
Direct configuration= 81
0.02005829 0.00005448 0.94861128
0.06339167 0.05066713 0.20571548
0.18894121 0.18941022 0.34667652
0.97242538 0.16564496 0.68565585
0.18125711 0.18878070 0.64424346
0.96852999 0.94562818 0.71620571
0.17944812 0.13999352 0.87875653
0.12747682 0.40746648 0.01839151
0.18734540 0.58179908 0.12546030
0.01873694 0.34771566 0.19352208
0.16644066 0.54484745 0.38245366
-0.01238759 0.43576478 0.64996048
0.27421995 0.45208712 0.87864185
0.95972787 0.27803970 0.90897566
0.04383023 0.50143937 0.85523258
0.86085397 0.58758625 0.96224509
0.19497454 0.89379664 0.06793136
0.05308342 0.74818936 0.14452680
0.12904398 0.86778234 0.31736597
0.95796436 0.62169575 0.41516344
0.03490531 0.81787348 0.51940683
0.08905247 0.70116941 0.81349784
0.30659974 0.07767804 0.03889490
0.59687999 0.21547500 0.13817208
0.44332813 0.90781825 0.27815892
0.48230600 0.09297702 0.36373016
0.33181628 0.11380538 0.52042005
0.58257180 0.15118878 0.68736393
0.24333858 0.82842818 0.69918937
0.50807255 0.12789820 0.91091320
0.46621335 0.42062581 0.15533734
0.48521903 0.61557537 0.15835816
0.36497025 0.27854637 0.31004209
0.52858144 0.50980270 0.44261212
0.14106621 0.35038655 0.49023070
0.49511464 0.43855497 0.67156207
0.35176189 0.30730542 0.55205914
0.48747988 0.42644216 0.92264554
0.28442736 0.69523796 0.92982298
0.64177865 0.67786806 0.00561788
0.36932567 0.79534052 0.10754179
0.31407759 0.82826525 0.48773949
0.33041518 0.61938187 0.51756554
0.33069453 0.56783315 0.75809072
0.42241031 0.77979372 0.81914817
0.71432484 0.94748658 0.09679422
0.87361300 0.21919612 0.10827151
0.68739429 0.06969519 0.27379363
0.89791523 0.16256512 0.30642906
0.73389495 0.98445725 0.47917720
0.79772024 0.17484125 0.53406768
0.54662439 -0.04080690 0.77316577
0.81949310 0.04957690 0.01324143
0.73602264 0.35690583 0.04052625
0.92728725 0.53626366 0.20198881
0.62124940 0.35350088 0.27454501
0.78274185 0.46614526 0.35630281
0.65850108 0.35654619 0.52077579
0.84578872 0.50351871 0.57854377
0.62651540 0.31555836 0.78685795
0.81555728 0.44626631 0.88082442
0.51744372 0.61256996 0.82489705
0.84232896 0.76147162 0.06124686
0.64060743 0.62250761 0.32406564
0.76812404 0.78953314 0.47229226
0.64211166 0.76603462 0.77994330
0.84014961 0.85577616 0.85677149
0.16071753 0.17272470 0.07481776
0.24803744 0.84966121 0.36648979
0.12487200 0.78067443 0.62248566
0.15523527 0.87685213 0.84802542
0.19644542 0.77043940 0.83207686
0.04125477 0.89766630 0.84417887
0.39724683 0.14552114 0.97897386
0.40725249 0.52639565 0.47149303
0.38741104 0.65745847 0.85247242
0.59129487 0.79077439 0.01814382
0.63561640 0.86241698 0.04137912
0.34271086 0.87347559 0.35784233
0.59609829 0.86093426 0.42271276
0.42824454 0.90880442 0.81230538
0.95239621 0.25047481 0.22658045
0.68461350 0.23784272 0.52512316
0.67348658 0.33850819 0.91613681
0.71032465 0.39251654 0.83282717
0.97128068 0.82327671 0.86635098
0.75321607 0.77893762 0.25850772
0.69531467 0.61040226 0.68174207
0.99046901 0.73817353 0.90055053
0.08851469 0.07470534 0.88774648
0.08326261 0.14791403 0.11553632
0.11832033 0.33973404 0.12847635
0.24253561 0.15203706 0.11590445
0.13630892 0.10657261 0.29115659
0.26466072 0.13941447 0.42273297
0.11949082 0.26071936 0.41652337
0.25625755 0.25862574 0.27696671
0.07065179 0.19513792 0.61596711
0.24348338 0.09862041 0.60877791
0.98822128 0.21571121 0.80131302
0.35924712 0.33174589 0.42650313
0.98607418 0.05309273 0.68476032
0.27449524 0.08223508 0.91033510
0.16385322 0.21407689 0.98124638
0.19588332 0.19778240 0.77133955
0.08029556 0.50920220 0.97685896
0.21058503 0.47848948 0.08076691
0.08858131 0.64382605 0.11717714
0.25591322 0.65125144 0.04807774
0.05316069 0.38186633 0.56242422
0.18548576 0.43676622 0.42568424
0.05632436 0.56253545 0.41404594
0.19277708 0.56427175 0.25750600
0.04695732 0.42148535 0.75939943
0.22631908 0.29574890 0.58066618
0.19548611 0.37887499 0.91294846
0.23493946 0.61486259 0.44613741
0.37363281 0.43486963 0.94089143
0.23596167 0.56235391 0.85944948
0.90385906 0.69329529 0.93504532
0.30516428 0.45087582 0.75233448
0.19567361 0.91799156 0.93741246
0.26111895 0.82381430 0.14276804
0.04012959 0.99731488 0.07723833
0.26841202 0.98400131 0.09215353
0.09962443 0.82573562 0.06548729
0.12111932 0.95042906 0.23011896
0.44559897 0.86897130 0.15721172
-0.00779375 0.72173252 0.46803598
-0.02828749 0.87943911 0.60747225
0.06385719 0.89023072 0.42531769
0.06611846 0.72977556 0.67735998
0.19555052 0.92267114 0.75835008
0.54833059 0.19397948 0.01917101
0.63794211 0.11774851 0.16368311
0.55662917 0.43968971 0.23524244
0.66082868 0.31709462 0.13717181
0.45627744 0.01788815 0.27016913
0.59780416 0.09642628 0.36294534
0.42446142 0.18450252 0.32931045
0.56439544 0.25501460 0.26370504
0.42473620 0.05616109 0.47544115
0.57155884 0.03887405 0.67984303
0.38459149 0.20330969 0.57751391
0.59620324 0.18888066 0.56073216
0.50238068 0.17753087 0.79000148
0.55810850 0.02754355 0.88332933
0.66668457 0.21498852 0.74268927
0.51213635 0.38371815 0.04098564
0.42016311 0.52239681 0.14966508
0.41207896 0.69812676 0.14881473
0.62638140 0.66971887 0.87477265
0.40017778 0.34401572 0.21246375
0.58019374 0.40146542 0.42482255
0.53357558 0.62363103 0.27673862
0.41374045 0.37038710 0.62601911
0.59830979 0.38383824 0.63490682
0.49758146 0.51521915 0.56926636
0.61301494 0.59007873 0.44449219
0.51366831 0.37060931 0.80127845
0.54162562 0.52465999 0.90906212
0.45591567 0.53275073 0.74329897
0.62588203 0.56431814 0.71619217
0.58164143 0.60689555 0.08101263
0.36352536 0.79235685 -0.02310966
0.53409569 0.84937959 0.34883110
0.65903209 0.96534988 0.21131124
0.36061275 0.72929995 0.51663565
0.64238180 0.78783802 0.45557977
0.28132030 0.89084292 0.58774331
0.61432399 0.94133046 0.46400695
0.29478193 0.60167089 0.64190454
0.52535261 0.72407110 0.75817624
0.36261028 0.80701058 0.71163028
0.72510450 -0.00383214 0.97015898
0.78933165 0.15383073 0.04518304
0.82977892 0.32072372 0.09641911
0.94570503 0.20272227 0.00258687
0.79112005 0.14948371 0.24998474
0.96415838 0.07012448 0.27170796
0.87673884 0.17405849 0.43519879
0.75375210 0.06854517 0.55916461
0.87336332 0.19496528 0.63323712
0.95633799 0.54145613 0.62086616
0.61964709 0.87412467 0.73922186
0.91071277 0.03329157 0.93491827
0.86964244 0.34175230 0.87676626
0.77901552 0.45992770 0.01629188
0.01928033 0.46489206 0.18793413
0.89577039 0.57832355 0.08745359
0.92861015 0.50773629 0.88922787
0.72755068 0.36998443 0.31368223
0.86739862 0.45679431 0.26727964
0.72596888 0.55242241 0.29844414
0.93271785 0.62533888 0.28610271
0.75029698 0.43877247 0.49534009
0.87512495 0.40164545 0.63412883
0.77529666 0.57503024 0.64727508
0.87331443 0.53666400 0.45105502
0.03174440 0.35176322 0.96070038
0.77733107 0.56462534 0.87445579
0.06464750 0.59481077 0.78698620
0.75536349 0.68121464 0.04125388
0.93798295 0.75429950 0.12841910
0.82450995 -0.01353008 0.12454931
0.68383213 0.71900617 0.26355955
0.07982327 0.77442316 0.26758362
0.75898165 0.01068628 0.35888336
0.77682561 0.81180523 0.16821275
0.79507115 0.81261405 0.33953527
0.81638060 0.69744441 0.49460985
0.69321414 0.70094170 0.67912173
0.78695337 0.89210999 0.52162487
0.74659009 0.79536245 0.83290056
0.83287215 0.85343454 0.99062514
0.85721629 0.93490025 0.76473137
KC2P opt. all (VASP)
1
14.125946 -0.049122 0.122157
-0.047922 14.518268 -0.061663
0.094888 -0.050906 12.518495
Si C O
67 22 127
Direct configuration= 82
0.02043693 0.00019149 0.94862453
0.06325815 0.05096180 0.20570833
0.18870099 0.18939031 0.34680532
0.97253899 0.16550313 0.68561166
0.18114677 0.18895774 0.64427869
0.96844735 0.94562502 0.71599409
0.17957411 0.14040577 0.87878000
0.12764042 0.40779461 0.01862903
0.18729525 0.58203190 0.12508642
0.01841770 0.34768487 0.19360316
0.16653191 0.54485652 0.38200980
-0.01234141 0.43567851 0.64966339
0.27434978 0.45237118 0.87910188
0.95997776 0.27809074 0.90855167
0.04131671 0.50144607 0.85592536
0.86062440 0.58786730 0.96254226
0.19495741 0.89368606 0.06790671
0.05302780 0.74824241 0.14426441
0.12902374 0.86753540 0.31736667
0.95799745 0.62181875 0.41479370
0.03446857 0.81811898 0.51903369
0.08886875 0.70099552 0.81344374
0.30662556 0.07755020 0.03867192
0.59712690 0.21528740 0.13769397
0.44327271 0.90809906 0.27824959
0.48228308 0.09325544 0.36402624
0.33163467 0.11403057 0.52044069
0.58276895 0.15105603 0.68731498
0.24364710 0.82879255 0.69878339
0.50830678 0.12801526 0.91079437
0.46618433 0.42043927 0.15515483
0.48511482 0.61554815 0.15836074
0.36465385 0.27849350 0.31024772
0.52847312 0.50960596 0.44255516
0.14116598 0.35034505 0.49031412
0.49510121 0.43830835 0.67164783
0.35172360 0.30726431 0.55189615
0.48764348 0.42680422 0.92279031
0.28472393 0.69503138 0.92986129
0.64170733 0.67807978 0.00580721
0.36897730 0.79517174 0.10731145
0.31392536 0.82800865 0.48691458
0.33031262 0.61928870 0.51769671
0.33053704 0.56785366 0.75810293
0.42275666 0.77951510 0.81887178
0.71421090 0.94820040 0.09716992
0.87443045 0.21958382 0.10801460
0.68803431 0.07016164 0.27393494
0.89767154 0.16237913 0.30626010
0.73358250 0.98448163 0.47966868
0.79756677 0.17492736 0.53417426
0.54686783 -0.04079506 0.77332808
0.82026453 0.04986143 0.01345990
0.73650763 0.35716407 0.04063290
0.92734637 0.53591477 0.20204403
0.62154473 0.35326943 0.27435123
0.78251078 0.46606317 0.35642167
0.65862123 0.35687945 0.52071744
0.84566762 0.50346537 0.57840992
0.62641680 0.31559109 0.78695134
0.81550564 0.44615946 0.88047953
0.51702460 0.61221150 0.82451947
0.84242699 0.76164188 0.06147606
0.64055835 0.62251463 0.32392699
0.76722899 0.78975583 0.47269395
0.64276762 0.76596165 0.77976998
0.84071149 0.85572143 0.85681027
0.16049431 0.17267929 0.07480375
0.24858406 0.84964167 0.36644929
0.12435195 0.78048799 0.62224322
0.15510254 0.87688404 0.84784256
0.19636017 0.77020063 0.83193821
0.04115287 0.89805171 0.84414144
0.39725366 0.14561322 0.97862006
0.40707763 0.52634277 0.47133093
0.38771158 0.65768246 0.85221209
0.59271431 0.79135596 0.01887103
0.63499497 0.86150317 0.04194339
0.34240314 0.87339965 0.35831769
0.59601534 0.86110515 0.42288323
0.42836144 0.90844519 0.81263597
0.95204376 0.25066156 0.22670425
0.68468252 0.23780505 0.52503635
0.67375193 0.33854505 0.91588333
0.71046431 0.39230709 0.83254557
0.97149130 0.82339174 0.86654454
0.75303369 0.77885815 0.25936125
0.69534204 0.61039014 0.68154002
0.99068610 0.73829841 0.90038492
0.08895154 0.07486841 0.88723407
0.08376671 0.14822689 0.11534647
0.11831031 0.33953584 0.12866520
0.24251026 0.15179059 0.11577654
0.13594936 0.10698085 0.29122736
0.26444028 0.13943783 0.42288102
0.11942590 0.26097337 0.41623823
0.25605023 0.25853580 0.27679092
0.07071599 0.19517189 0.61563747
0.24345579 0.09858999 0.60905920
0.98804000 0.21590490 0.80102277
0.35895761 0.33202029 0.42658941
0.98575643 0.05299582 0.68466558
0.27477984 0.08270523 0.91013807
0.16398396 0.21402500 0.98101753
0.19582043 0.19827040 0.77137067
0.08066633 0.50917633 0.97600366
0.21092447 0.47886375 0.08081995
0.08850039 0.64407958 0.11710791
0.25571203 0.65144018 0.04830974
0.05324995 0.38173967 0.56232884
0.18521297 0.43691845 0.42561346
0.05634008 0.56240878 0.41409955
0.19283903 0.56465810 0.25706433
0.04650873 0.42181441 0.75978846
0.22630656 0.29591509 0.58055523
0.19625917 0.37857839 0.91355916
0.23474340 0.61483624 0.44619235
0.37389929 0.43522869 0.94127552
0.23715495 0.56310356 0.85970000
0.90415250 0.69333317 0.93542590
0.30533017 0.45069448 0.75294752
0.19594023 0.91780414 0.93758540
0.26087659 0.82348606 0.14264110
0.04060057 0.99734006 0.07696129
0.26853662 0.98383015 0.09185811
0.09933848 0.82607867 0.06532319
0.12102163 0.95036816 0.23023217
0.44523863 0.86895766 0.15729413
-0.00847170 0.72176570 0.46770509
-0.02830261 0.87985833 0.60700855
0.06372991 0.89017226 0.42496840
0.06566890 0.73038902 0.67754279
0.19507749 0.92220710 0.75795451
0.54882410 0.19402226 0.01883927
0.63770423 0.11771446 0.16419852
0.55675604 0.43955773 0.23498302
0.66121088 0.31692282 0.13685390
0.45654758 0.01796092 0.27015520
0.59753545 0.09664734 0.36344289
0.42413639 0.18477472 0.32984468
0.56431324 0.25525282 0.26265729
0.42433319 0.05597985 0.47554932
0.57197603 0.03856347 0.67992099
0.38443971 0.20324286 0.57725353
0.59609078 0.18860316 0.56130889
0.50290653 0.17725825 0.78964586
0.55823296 0.02733929 0.88366934
0.66662034 0.21513366 0.74290513
0.51228709 0.38395704 0.04088302
0.42008338 0.52227149 0.14961981
0.41196717 0.69802816 0.14901361
0.62672061 0.66941261 0.87507106
0.40010213 0.34400941 0.21237928
0.57991671 0.40123447 0.42513979
0.53372287 0.62342018 0.27630592
0.41333319 0.37020849 0.62622627
0.59811954 0.38360790 0.63526705
0.49769334 0.51506737 0.56940861
0.61278941 0.58996425 0.44472076
0.51363673 0.37085741 0.80144186
0.54180652 0.52482964 0.90880560
0.45585210 0.53247084 0.74321607
0.62619271 0.56393896 0.71596109
0.58131038 0.60693356 0.08081251
0.36292342 0.79200731 -0.02303874
0.53415060 0.84961871 0.34888467
0.65965416 0.96573464 0.21187332
0.36044983 0.72898865 0.51628243
0.64192691 0.78801184 0.45557573
0.28054529 0.89032343 0.58763749
0.61421876 0.94116078 0.46406622
0.29482765 0.60161000 0.64195824
0.52574090 0.72419557 0.75771097
0.36279002 0.80710549 0.71163527
0.72522868 -0.00310864 0.97083355
0.79014123 0.15390959 0.04587594
0.83035565 0.32088181 0.09548766
0.94586321 0.20299147 0.00217524
0.79037598 0.14916420 0.25103759
0.96375929 0.06987307 0.27141894
0.87673429 0.17404311 0.43533954
0.75382003 0.06841814 0.55983431
0.87340169 0.19512129 0.63348134
0.95624485 0.54169628 0.62081433
0.61956431 0.87354529 0.74014836
0.91096899 0.03332985 0.93458803
0.86999189 0.34208937 0.87634176
0.77920477 0.46011414 0.01580862
0.01903445 0.46472023 0.18823445
0.89588966 0.57785087 0.08751123
0.92801562 0.50792903 0.88899726
0.72732544 0.36974466 0.31431232
0.86679690 0.45688256 0.26706047
0.72562286 0.55211659 0.29831387
0.93262695 0.62510145 0.28592707
0.75013392 0.43879460 0.49502036
0.87496058 0.40133897 0.63424001
0.77523690 0.57462927 0.64729622
0.87306829 0.53653679 0.45078860
0.03199574 0.35203528 0.96012078
0.77855365 0.56436317 0.87419992
0.06507943 0.59428192 0.78765908
0.75608174 0.68043112 0.04061459
0.93804798 0.75414433 0.12860949
0.82478123 -0.01361464 0.12437176
0.68404714 0.71887971 0.26386431
0.08020682 0.77432740 0.26725929
0.75887340 0.01115387 0.35985058
0.77693091 0.81146849 0.16827104
0.79448034 0.81272276 0.33968931
0.81546658 0.69726206 0.49492181
0.69347749 0.70060513 0.67923103
0.78644304 0.89166419 0.52210100
0.74696342 0.79496362 0.83291834
0.83263443 0.85338341 0.99068012
0.85742185 0.93464227 0.76450870
KC2P opt. all (VASP)
1
14.128474 -0.048369 0.119700
-0.047190 14.514110 -0.058154
0.092724 -0.047862 12.519950
Si C O
67 22 127
Direct configuration= 83
0.02082570 0.00033221 0.94863816
0.06312103 0.05126450 0.20570087
0.18845436 0.18936985 0.34693753
0.97265564 0.16535743 0.68556634
0.18103348 0.18913959 0.64431480
0.96836246 0.94562183 0.71577676
0.17970345 0.14082923 0.87880400
0.12780842 0.40813161 0.01887286
0.18724369 0.58227115 0.12470243
0.01808993 0.34765324 0.19368635
0.16662553 0.54486592 0.38155403
-0.01229402 0.43558994 0.64935836
0.27448314 0.45266288 0.87957420
0.96023427 0.27814325 0.90811634
0.03873598 0.50145294 0.85663624
0.86038872 0.58815595 0.96284729
0.19493981 0.89357247 0.06788142
0.05297064 0.74829698 0.14399495
0.12900296 0.86728173 0.31736746
0.95803137 0.62194517 0.41441401
0.03402007 0.81837128 0.51865038
0.08868011 0.70081691 0.81338820
0.30665203 0.07741893 0.03844300
0.59738035 0.21509477 0.13720313
0.44321581 0.90838751 0.27834261
0.48225957 0.09354138 0.36433019
0.33144820 0.11426190 0.52046179
0.58297139 0.15091966 0.68726480
0.24396380 0.82916692 0.69836647
0.50854725 0.12813553 0.91067235
0.46615451 0.42024768 0.15496746
0.48500781 0.61552019 0.15836338
0.36432900 0.27843917 0.31045883
0.52836189 0.50940386 0.44249671
0.14126844 0.35030240 0.49039982
0.49508744 0.43805498 0.67173596
0.35168426 0.30722213 0.55172878
0.48781145 0.42717611 0.92293889
0.28502846 0.69481916 0.92990075
0.64163411 0.67829724 0.00600155
0.36861957 0.79499842 0.10707492
0.31376893 0.82774525 0.48606756
0.33020734 0.61919297 0.51783142
0.33037533 0.56787474 0.75811543
0.42311227 0.77922893 0.81858813
0.71409394 0.94893360 0.09755548
0.87526972 0.21998211 0.10775085
0.68869146 0.07064074 0.27408004
0.89742130 0.16218812 0.30608662
0.73326176 0.98450660 0.48017327
0.79740919 0.17501581 0.53428365
0.54711780 -0.04078294 0.77349480
0.82105663 0.05015363 0.01368430
0.73700561 0.35742930 0.04074244
0.92740710 0.53555635 0.20210085
0.62184796 0.35303170 0.27415238
0.78227354 0.46597883 0.35654369
0.65874457 0.35722180 0.52065745
0.84554325 0.50341060 0.57827246
0.62631556 0.31562469 0.78704720
0.81545256 0.44604978 0.88012540
0.51659421 0.61184338 0.82413177
0.84252767 0.76181672 0.06171138
0.64050795 0.62252188 0.32378460
0.76631001 0.78998454 0.47310619
0.64344113 0.76588671 0.77959217
0.84128843 0.85566516 0.85685021
0.16026510 0.17263266 0.07478932
0.24914532 0.84962158 0.36640781
0.12381794 0.78029655 0.62199423
0.15496622 0.87691687 0.84765475
0.19627262 0.76995539 0.83179588
0.04104822 0.89844763 0.84410287
0.39726061 0.14570789 0.97825673
0.40689807 0.52628849 0.47116445
0.38802012 0.65791259 0.85194476
0.59417185 0.79195314 0.01961788
0.63435703 0.86056437 0.04252293
0.34208725 0.87332156 0.35880578
0.59593019 0.86128067 0.42305822
0.42848154 0.90807609 0.81297556
0.95168188 0.25085339 0.22683125
0.68475337 0.23776637 0.52494724
0.67402435 0.33858296 0.91562309
0.71060768 0.39209198 0.83225650
0.97170758 0.82350985 0.86674331
0.75284656 0.77877635 0.26023768
0.69537011 0.61037773 0.68133255
0.99090896 0.73842671 0.90021487
0.08940000 0.07503601 0.88670794
0.08428426 0.14854828 0.11515154
0.11830007 0.33933219 0.12885917
0.24248422 0.15153743 0.11564526
0.13558016 0.10740022 0.29129985
0.26421396 0.13946181 0.42303299
0.11935917 0.26123436 0.41594536
0.25583733 0.25844345 0.27661040
0.07078186 0.19520686 0.61529897
0.24342750 0.09855868 0.60934805
0.98785381 0.21610394 0.80072463
0.35866034 0.33230216 0.42667788
0.98543016 0.05289630 0.68456826
0.27507200 0.08318822 0.90993568
0.16411817 0.21397175 0.98078257
0.19575584 0.19877169 0.77140247
0.08104690 0.50914991 0.97512548
0.21127298 0.47924818 0.08087437
0.08841729 0.64434004 0.11703674
0.25550548 0.65163402 0.04854788
0.05334160 0.38160957 0.56223095
0.18493286 0.43707486 0.42554068
0.05635624 0.56227864 0.41415463
0.19290254 0.56505507 0.25661071
0.04604817 0.42215238 0.76018775
0.22629368 0.29608584 0.58044126
0.19705304 0.37827354 0.91418649
0.23454210 0.61480917 0.44624873
0.37417295 0.43559745 0.94166987
0.23838019 0.56387351 0.85995726
0.90445385 0.69337199 0.93581674
0.30550060 0.45050806 0.75357710
0.19621404 0.91761156 0.93776308
0.26062775 0.82314891 0.14251081
0.04108412 0.99736596 0.07667690
0.26866453 0.98365439 0.09155483
0.09904483 0.82643111 0.06515453
0.12092134 0.95030557 0.23034841
0.44486864 0.86894365 0.15737868
-0.00916785 0.72179988 0.46736518
-0.02831822 0.88028906 0.60653228
0.06359918 0.89011228 0.42460972
0.06520729 0.73101919 0.67773025
0.19459176 0.92173052 0.75754835
0.54933079 0.19406624 0.01849872
0.63746006 0.11767938 0.16472772
0.55688627 0.43942220 0.23471670
0.66160328 0.31674639 0.13652758
0.45682495 0.01803566 0.27014093
0.59725961 0.09687433 0.36395368
0.42380272 0.18505425 0.33039311
0.56422867 0.25549776 0.26158134
0.42391940 0.05579367 0.47566037
0.57240442 0.03824440 0.68000122
0.38428383 0.20317427 0.57698615
0.59597541 0.18831799 0.56190116
0.50344643 0.17697825 0.78928087
0.55836082 0.02712938 0.88401857
0.66655440 0.21528271 0.74312672
0.51244184 0.38420247 0.04077760
0.42000152 0.52214277 0.14957334
0.41185243 0.69792683 0.14921784
0.62706897 0.66909793 0.87537763
0.40002444 0.34400295 0.21229253
0.57963232 0.40099717 0.42546556
0.53387406 0.62320367 0.27586169
0.41291505 0.37002499 0.62643896
0.59792426 0.38337122 0.63563698
0.49780825 0.51491141 0.56955475
0.61255789 0.58984660 0.44495545
0.51360431 0.37111224 0.80160957
0.54199222 0.52500396 0.90854217
0.45578682 0.53218334 0.74313100
0.62651171 0.56354948 0.71572397
0.58097043 0.60697266 0.08060695
0.36230539 0.79164827 -0.02296594
0.53420698 0.84986434 0.34893963
0.66029295 0.96612973 0.21245050
0.36028250 0.72866895 0.51591978
0.64145983 0.78819042 0.45557145
0.27974954 0.88978986 0.58752882
0.61411073 0.94098648 0.46412712
0.29487461 0.60154745 0.64201341
0.52613952 0.72432351 0.75723325
0.36297457 0.80720298 0.71164041
0.72535625 -0.00236557 0.97152605
0.79097260 0.15399042 0.04658758
0.83094768 0.32104437 0.09453128
0.94602555 0.20326809 0.00175252
0.78961216 0.14883581 0.25211865
0.96334949 0.06961490 0.27112215
0.87672963 0.17402728 0.43548406
0.75388989 0.06828751 0.56052204
0.87344113 0.19528150 0.63373207
0.95614921 0.54194298 0.62076103
0.61947949 0.87294994 0.74109987
0.91123202 0.03336922 0.93424895
0.87035062 0.34243570 0.87590584
0.77939900 0.46030575 0.01531236
0.01878205 0.46454367 0.18854282
0.89601216 0.57736529 0.08757057
0.92740512 0.50812710 0.88876030
0.72709427 0.36949824 0.31495935
0.86617904 0.45697329 0.26683528
0.72526757 0.55180248 0.29818012
0.93253360 0.62485759 0.28574677
0.74996645 0.43881740 0.49469200
0.87479184 0.40102412 0.63435423
0.77517557 0.57421737 0.64731802
0.87281551 0.53640619 0.45051502
0.03225371 0.35231487 0.95952560
0.77980894 0.56409385 0.87393751
0.06552305 0.59373849 0.78835025
0.75681916 0.67962634 0.03995850
0.93811479 0.75398489 0.12880505
0.82505974 -0.01370148 0.12418953
0.68426797 0.71874972 0.26417731
0.08060059 0.77422908 0.26692637
0.75876237 0.01163400 0.36084361
0.77703906 0.81112256 0.16833101
0.79387373 0.81283444 0.33984734
0.81452815 0.69707472 0.49524202
0.69374794 0.70025936 0.67934340
0.78591914 0.89120617 0.52258993
0.74734677 0.79455390 0.83293678
0.83239036 0.85333089 0.99073654
0.85763290 0.93437730 0.76428017
KC2P opt. all (VASP)
1
14.132460 -0.046324 0.118192
-0.045115 14.513956 -0.055969
0.091394 -0.045958 12.522198
Si C O
67 22 127
Direct configuration= 84
0.02111046 0.00045103 0.94861114
0.06306123 0.05141296 0.20569621
0.18833701 0.18937687 0.34701695
0.97273022 0.16525353 0.68554549
0.18101168 0.18923908 0.64437876
0.96831337 0.94559972 0.71572506
0.17986732 0.14107748 0.87881937
0.12792897 0.40833297 0.01898374
0.18719374 0.58244122 0.12445726
0.01789909 0.34759531 0.19363934
0.16668509 0.54487016 0.38122674
-0.01223422 0.43557772 0.64919857
0.27458242 0.45278845 0.87982570
0.96039458 0.27827970 0.90780144
0.03760454 0.50140202 0.85692873
0.86016814 0.58839504 0.96321509
0.19494673 0.89346949 0.06795254
0.05293724 0.74834678 0.14381491
0.12900636 0.86713975 0.31733356
0.95806885 0.62201955 0.41423101
0.03374118 0.81850199 0.51848790
0.08860388 0.70056429 0.81338013
0.30675910 0.07736936 0.03824134
0.59753611 0.21499369 0.13678590
0.44313808 0.90855610 0.27838407
0.48227568 0.09371016 0.36449401
0.33134416 0.11436588 0.52048311
0.58309129 0.15080357 0.68729587
0.24425983 0.82946596 0.69799632
0.50861263 0.12822519 0.91064958
0.46615029 0.42011118 0.15485927
0.48498733 0.61547968 0.15834536
0.36408830 0.27843824 0.31049939
0.52827538 0.50928835 0.44246798
0.14139265 0.35025604 0.49039035
0.49502788 0.43783813 0.67178456
0.35167141 0.30717590 0.55161724
0.48786305 0.42743192 0.92301834
0.28519227 0.69464616 0.92999842
0.64158400 0.67857631 0.00617462
0.36847794 0.79490584 0.10691806
0.31362847 0.82752498 0.48569775
0.33011883 0.61910079 0.51791921
0.33034027 0.56791697 0.75811724
0.42338210 0.77904216 0.81833293
0.71389196 0.94928635 0.09759823
0.87583889 0.22028721 0.10756154
0.68918282 0.07094274 0.27409110
0.89722254 0.16203470 0.30602065
0.73304342 0.98451298 0.48053125
0.79736430 0.17502797 0.53440351
0.54722228 -0.04073930 0.77361924
0.82148388 0.05029737 0.01378897
0.73719329 0.35754822 0.04074707
0.92743562 0.53531924 0.20219813
0.62198273 0.35292077 0.27399715
0.78215889 0.46600743 0.35664196
0.65885943 0.35744143 0.52066705
0.84549078 0.50338807 0.57821769
0.62618763 0.31562951 0.78712233
0.81531222 0.44600828 0.87993681
0.51631711 0.61162391 0.82394804
0.84258058 0.76192508 0.06183670
0.64047411 0.62252456 0.32373482
0.76575521 0.79000228 0.47329971
0.64389456 0.76585049 0.77940687
0.84158096 0.85555185 0.85688864
0.16046034 0.17266771 0.07467581
0.24927035 0.84959125 0.36637064
0.12356919 0.78017023 0.62186796
0.15481876 0.87682665 0.84771680
0.19613716 0.76967845 0.83194687
0.04092351 0.89869142 0.84409361
0.39726836 0.14573580 0.97808829
0.40680099 0.52627038 0.47105763
0.38826123 0.65807141 0.85172853
0.59441169 0.79120772 0.01978120
0.63464665 0.86108604 0.04337753
0.34209577 0.87332534 0.35900572
0.59586363 0.86146393 0.42314136
0.42856513 0.90783608 0.81319197
0.95136464 0.25096052 0.22689921
0.68476661 0.23781766 0.52490917
0.67420609 0.33857401 0.91551950
0.71070796 0.39201005 0.83203540
0.97176675 0.82375839 0.86679309
0.75276986 0.77874212 0.26046618
0.69537026 0.61028975 0.68118906
0.99099064 0.73835097 0.90003993
0.08965587 0.07511207 0.88634351
0.08436099 0.14869344 0.11516133
0.11825880 0.33914245 0.12894304
0.24238513 0.15141216 0.11553656
0.13530074 0.10762146 0.29133926
0.26407042 0.13946127 0.42311702
0.11931372 0.26140317 0.41574396
0.25568960 0.25836319 0.27649616
0.07082251 0.19518297 0.61512370
0.24344136 0.09854906 0.60954111
0.98771256 0.21627295 0.80050923
0.35851680 0.33243547 0.42672113
0.98521064 0.05282868 0.68458549
0.27521643 0.08348211 0.90977776
0.16416525 0.21397032 0.98065056
0.19573587 0.19913913 0.77142969
0.08128395 0.50913033 0.97447580
0.21145864 0.47943550 0.08088803
0.08832986 0.64442932 0.11709258
0.25535861 0.65174482 0.04874040
0.05338586 0.38152227 0.56212415
0.18478583 0.43716512 0.42544337
0.05638119 0.56218057 0.41418836
0.19299842 0.56531736 0.25633398
0.04565095 0.42243944 0.76043019
0.22629857 0.29620262 0.58034042
0.19756731 0.37806373 0.91462322
0.23440956 0.61479972 0.44630464
0.37430296 0.43584264 0.94183209
0.23918388 0.56436042 0.86021154
0.90468277 0.69343520 0.93608291
0.30556818 0.45045347 0.75390423
0.19629919 0.91745967 0.93787158
0.26053615 0.82288403 0.14240490
0.04137705 0.99741957 0.07655176
0.26870168 0.98351037 0.09145507
0.09891555 0.82658268 0.06511503
0.12083347 0.95024360 0.23043868
0.44464603 0.86893644 0.15743703
-0.00957030 0.72186574 0.46719900
-0.02826508 0.88053395 0.60628206
0.06356033 0.89005033 0.42441593
0.06505309 0.73139841 0.67794406
0.19425041 0.92141814 0.75739054
0.54965684 0.19404343 0.01829693
0.63735972 0.11767122 0.16506534
0.55703239 0.43933090 0.23457078
0.66178634 0.31667033 0.13618459
0.45700063 0.01806995 0.27021473
0.59717461 0.09699732 0.36418445
0.42360377 0.18519852 0.33066118
0.56418533 0.25570461 0.26086391
0.42364496 0.05569399 0.47570157
0.57264705 0.03803518 0.68001371
0.38419197 0.20315059 0.57681321
0.59592727 0.18817778 0.56225062
0.50378638 0.17681002 0.78903156
0.55839486 0.02695195 0.88424444
0.66647963 0.21536265 0.74323436
0.51247165 0.38437715 0.04069757
0.42000515 0.52210938 0.14951327
0.41179472 0.69792354 0.14936176
0.62721970 0.66889028 0.87564199
0.39997461 0.34398711 0.21228308
0.57944699 0.40087194 0.42571443
0.53404035 0.62310234 0.27563269
0.41264707 0.36990134 0.62659903
0.59785767 0.38320703 0.63584195
0.49790982 0.51479611 0.56961427
0.61244090 0.58983943 0.44504439
0.51356053 0.37129196 0.80168506
0.54208319 0.52510188 0.90839328
0.45574045 0.53196076 0.74302978
0.62670209 0.56333479 0.71562562
0.58076813 0.60712795 0.08051496
0.36184200 0.79139104 -0.02296452
0.53421494 0.85002584 0.34904514
0.66067931 0.96637036 0.21276937
0.36022463 0.72849864 0.51563780
0.64124626 0.78825618 0.45554099
0.27924349 0.88949210 0.58727625
0.61409474 0.94090363 0.46422877
0.29492921 0.60158078 0.64202060
0.52646005 0.72449099 0.75687110
0.36305653 0.80729051 0.71169250
0.72536470 -0.00181421 0.97201563
0.79159556 0.15410880 0.04707268
0.83131496 0.32110911 0.09398120
0.94618479 0.20350863 0.00148544
0.78906341 0.14856440 0.25287309
0.96303661 0.06936882 0.27091157
0.87671798 0.17400718 0.43552712
0.75394917 0.06820909 0.56097818
0.87346391 0.19533472 0.63388900
0.95606347 0.54208270 0.62069282
0.61944448 0.87270273 0.74170933
0.91138173 0.03335001 0.93403295
0.87059554 0.34265360 0.87560345
0.77947894 0.46037485 0.01500222
0.01861535 0.46435048 0.18871854
0.89611209 0.57697301 0.08768345
0.92664250 0.50824508 0.88875229
0.72699225 0.36937566 0.31542081
0.86580620 0.45705314 0.26673278
0.72503724 0.55162794 0.29809436
0.93249762 0.62472323 0.28563518
0.74987441 0.43884335 0.49443928
0.87470679 0.40087990 0.63441083
0.77507664 0.57386171 0.64727984
0.87262268 0.53634829 0.45029678
0.03240448 0.35252648 0.95915156
0.78058383 0.56394086 0.87377325
0.06584392 0.59335450 0.78885584
0.75730804 0.67909209 0.03948631
0.93820364 0.75391835 0.12893180
0.82512243 -0.01367872 0.12407214
0.68438514 0.71865756 0.26440060
0.08083367 0.77414824 0.26669674
0.75869444 0.01193103 0.36145435
0.77708068 0.81086156 0.16842819
0.79354797 0.81295458 0.34007533
0.81388577 0.69702783 0.49537230
0.69395492 0.70014972 0.67934551
0.78557080 0.89099244 0.52290450
0.74766289 0.79430178 0.83292001
0.83219691 0.85333656 0.99071527
0.85772807 0.93419299 0.76415199
KC2P opt. all (VASP)
1
14.142760 -0.041039 0.114294
-0.039754 14.513557 -0.050320
0.087957 -0.041039 12.528006
Si C O
67 22 127
Direct configuration= 85
0.02184601 0.00075795 0.94854137
0.06290669 0.05179660 0.20568411
0.18803390 0.18939502 0.34722206
0.97292292 0.16498504 0.68549169
0.18095533 0.18949612 0.64454396
0.96818654 0.94554262 0.71559149
0.18029054 0.14171887 0.87885900
0.12824031 0.40885317 0.01927011
0.18706459 0.58288075 0.12382379
0.01740613 0.34744571 0.19351786
0.16683885 0.54488121 0.38038122
-0.01207978 0.43554617 0.64878580
0.27483888 0.45311280 0.88047542
0.96080856 0.27863233 0.90698792
0.03468195 0.50127078 0.85768403
0.85959833 0.58901280 0.96416508
0.19496466 0.89320336 0.06813631
0.05285092 0.74847554 0.14334974
0.12901519 0.86677289 0.31724605
0.95816561 0.62221178 0.41375824
0.03302068 0.81883990 0.51806798
0.08840705 0.69991158 0.81335937
0.30703563 0.07724129 0.03772043
0.59793840 0.21473259 0.13570812
0.44293724 0.90899175 0.27849107
0.48231727 0.09414620 0.36491717
0.33107538 0.11463458 0.52053811
0.58340106 0.15050355 0.68737623
0.24502430 0.83023869 0.69704000
0.50878149 0.12845686 0.91059073
0.46613942 0.41975852 0.15457982
0.48493444 0.61537502 0.15829883
0.36346654 0.27843593 0.31060411
0.52805197 0.50898992 0.44239378
0.14171353 0.35013620 0.49036594
0.49487411 0.43727782 0.67191019
0.35163823 0.30705648 0.55132909
0.48799627 0.42809286 0.92322349
0.28561550 0.69419906 0.93025086
0.64145448 0.67929736 0.00662158
0.36811211 0.79466675 0.10651284
0.31326561 0.82695600 0.48474240
0.32989026 0.61886261 0.51814602
0.33024969 0.56802611 0.75812189
0.42407912 0.77855954 0.81767382
0.71337009 0.95019787 0.09770846
0.87730898 0.22107543 0.10707253
0.69045197 0.07172289 0.27411968
0.89670915 0.16163837 0.30585022
0.73247950 0.98452944 0.48145598
0.79724835 0.17505937 0.53471314
0.54749217 -0.04062659 0.77394075
0.82258753 0.05066860 0.01405942
0.73767805 0.35785545 0.04075904
0.92750940 0.53470652 0.20244955
0.62233085 0.35263415 0.27359623
0.78186275 0.46608135 0.35689577
0.65915608 0.35800889 0.52069178
0.84535522 0.50332990 0.57807617
0.62585717 0.31564198 0.78731637
0.81494967 0.44590116 0.87944957
0.51560134 0.61105699 0.82347341
0.84271725 0.76220501 0.06216041
0.64038671 0.62253154 0.32360621
0.76432209 0.79004827 0.47379948
0.64506580 0.76575681 0.77892832
0.84233668 0.85525894 0.85698806
0.16096463 0.17275827 0.07438260
0.24959332 0.84951286 0.36627467
0.12292663 0.77984397 0.62154172
0.15443789 0.87659358 0.84787708
0.19578739 0.76896285 0.83233702
0.04060128 0.89932140 0.84406954
0.39728831 0.14580797 0.97765312
0.40655020 0.52622368 0.47078164
0.38888394 0.65848176 0.85116992
0.59503156 0.78928147 0.02020355
0.63539480 0.86243358 0.04558519
0.34211782 0.87333506 0.35952223
0.59569164 0.86193746 0.42335605
0.42878120 0.90721580 0.81375120
0.95054514 0.25123742 0.22707463
0.68480078 0.23795018 0.52481081
0.67467553 0.33855086 0.91525195
0.71096698 0.39179837 0.83146427
0.97191949 0.82440057 0.86692160
0.75257180 0.77865360 0.26105646
0.69537065 0.61006246 0.68081841
0.99120160 0.73815529 0.89958804
0.09031673 0.07530863 0.88540207
0.08455912 0.14906850 0.11518658
0.11815230 0.33865216 0.12915976
0.24212917 0.15108854 0.11525576
0.13457889 0.10819323 0.29144091
0.26369965 0.13945990 0.42333406
0.11919620 0.26183945 0.41522358
0.25530797 0.25815590 0.27620102
0.07092748 0.19512130 0.61467093
0.24347722 0.09852414 0.61003989
0.98734759 0.21670979 0.79995266
0.35814597 0.33277996 0.42683275
0.98464361 0.05265402 0.68462995
0.27558935 0.08424152 0.90936971
0.16428681 0.21396667 0.98030953
0.19568413 0.20008857 0.77149984
0.08189613 0.50907986 0.97279747
0.21193814 0.47991945 0.08092329
0.08810400 0.64466003 0.11723678
0.25497923 0.65203110 0.04923765
0.05350018 0.38129672 0.56184828
0.18440598 0.43739842 0.42519190
0.05644570 0.56192715 0.41427554
0.19324592 0.56599517 0.25561900
0.04462479 0.42318124 0.76105627
0.22631114 0.29650442 0.58007985
0.19889592 0.37752128 0.91575175
0.23406722 0.61477533 0.44644903
0.37463875 0.43647609 0.94225111
0.24125981 0.56561818 0.86086847
0.90527414 0.69359837 0.93677059
0.30574284 0.45031227 0.75474939
0.19651923 0.91706714 0.93815197
0.26029963 0.82219967 0.14213140
0.04213368 0.99755804 0.07622852
0.26879768 0.98313823 0.09119741
0.09858154 0.82697439 0.06501288
0.12060652 0.95008349 0.23067188
0.44407099 0.86891789 0.15758769
-0.01060996 0.72203610 0.46676951
-0.02812796 0.88116679 0.60563554
0.06345995 0.88989032 0.42391531
0.06465469 0.73237829 0.67849620
0.19336873 0.92061115 0.75698287
0.55049904 0.19398442 0.01777572
0.63710061 0.11765005 0.16593755
0.55740985 0.43909496 0.23419388
0.66225915 0.31647384 0.13529862
0.45745445 0.01815847 0.27040544
0.59695507 0.09731506 0.36478055
0.42308985 0.18557126 0.33135358
0.56407314 0.25623935 0.25901037
0.42293607 0.05543652 0.47580798
0.57327387 0.03749448 0.68004616
0.38395465 0.20308951 0.57636643
0.59580304 0.18781539 0.56315348
0.50466452 0.17637529 0.78838768
0.55848289 0.02649339 0.88482806
0.66628648 0.21556920 0.74351238
0.51254859 0.38482854 0.04049075
0.42001452 0.52202311 0.14935810
0.41164570 0.69791502 0.14973355
0.62760918 0.66835358 0.87632510
0.39984589 0.34394623 0.21225864
0.57896838 0.40054835 0.42635736
0.53446990 0.62284053 0.27504117
0.41195490 0.36958190 0.62701253
0.59768575 0.38278271 0.63637152
0.49817225 0.51449813 0.56976812
0.61213875 0.58982092 0.44527412
0.51344739 0.37175634 0.80187999
0.54231812 0.52535492 0.90800862
0.45562073 0.53138567 0.74276836
0.62719394 0.56277999 0.71537171
0.58024545 0.60752930 0.08027720
0.36064509 0.79072656 -0.02296086
0.53423549 0.85044311 0.34931765
0.66167732 0.96699186 0.21359317
0.36007514 0.72805868 0.51490939
0.64069453 0.78842618 0.45546220
0.27793633 0.88872300 0.58662371
0.61405351 0.94068952 0.46449140
0.29507026 0.60166689 0.64203919
0.52728787 0.72492375 0.75593555
0.36326822 0.80751663 0.71182708
0.72538644 -0.00038970 0.97328017
0.79320484 0.15441429 0.04832607
0.83226352 0.32127645 0.09256019
0.94659599 0.20413019 0.00079540
0.78764619 0.14786304 0.25482210
0.96222842 0.06873318 0.27036755
0.87668791 0.17395523 0.43563837
0.75410246 0.06800629 0.56215665
0.87352277 0.19547217 0.63429440
0.95584192 0.54244378 0.62051652
0.61935428 0.87206375 0.74328394
0.91176843 0.03330039 0.93347498
0.87122806 0.34321666 0.87482225
0.77968534 0.46055350 0.01420097
0.01818486 0.46385129 0.18917254
0.89637039 0.57595932 0.08797530
0.92467250 0.50855020 0.88873131
0.72672887 0.36905881 0.31661297
0.86484304 0.45725966 0.26646782
0.72444230 0.55117708 0.29787282
0.93240472 0.62437610 0.28534694
0.74963660 0.43891050 0.49378636
0.87448717 0.40050727 0.63455708
0.77482120 0.57294274 0.64718135
0.87212452 0.53619882 0.44973294
0.03279379 0.35307334 0.95818522
0.78258552 0.56354531 0.87334923
0.06667307 0.59236199 0.79016226
0.75857098 0.67771163 0.03826685
0.93843323 0.75374636 0.12925932
0.82528433 -0.01361989 0.12376888
0.68468791 0.71841932 0.26497753
0.08143573 0.77393935 0.26610362
0.75851898 0.01269834 0.36303200
0.77718834 0.81018711 0.16867938
0.79270649 0.81326507 0.34066418
0.81222646 0.69690688 0.49570869
0.69448962 0.69986635 0.67935107
0.78467114 0.89044022 0.52371716
0.74847959 0.79365023 0.83287688
0.83169718 0.85335132 0.99066025
0.85797395 0.93371678 0.76382094
KC2P opt. all (VASP)
1
14.150204 -0.038715 0.112727
-0.037391 14.516027 -0.048560
0.086577 -0.039500 12.532371
Si C O
67 22 127
Direct configuration= 86
0.02215824 0.00093865 0.94836701
0.06290969 0.05179537 0.20567806
0.18799567 0.18946589 0.34729792
0.97294202 0.16491600 0.68541809
0.18102152 0.18954403 0.64464631
0.96816036 0.94546665 0.71562799
0.18048252 0.14191921 0.87872226
0.12841885 0.40897977 0.01921125
0.18698390 0.58310962 0.12366276
0.01735733 0.34736772 0.19329713
0.16687306 0.54494910 0.38007084
-0.01206732 0.43562355 0.64871494
0.27495962 0.45315468 0.88068301
0.96095369 0.27899051 0.90659300
0.03442089 0.50110392 0.85763240
0.85919866 0.58932436 0.96481633
0.19497264 0.89302960 0.06828617
0.05286911 0.74857814 0.14320967
0.12909663 0.86665937 0.31716051
0.95822918 0.62217897 0.41366521
0.03278935 0.81884761 0.51802699
0.08846268 0.69948623 0.81337453
0.30720466 0.07712469 0.03753481
0.59813123 0.21473186 0.13528169
0.44278595 0.90905200 0.27850448
0.48238619 0.09424491 0.36504377
0.33098844 0.11458529 0.52059390
0.58361230 0.15034716 0.68747369
0.24524190 0.83038770 0.69673457
0.50881999 0.12848812 0.91054158
0.46618082 0.41967970 0.15457324
0.48494499 0.61531232 0.15823445
0.36321905 0.27856555 0.31050768
0.52795376 0.50892010 0.44244482
0.14189666 0.35015268 0.49025401
0.49473658 0.43698272 0.67188722
0.35164290 0.30704162 0.55125942
0.48795866 0.42834721 0.92321825
0.28569511 0.69398322 0.93035113
0.64162758 0.67925841 0.00673537
0.36813126 0.79459571 0.10645630
0.31307248 0.82662404 0.48485473
0.32975904 0.61871183 0.51813924
0.33038153 0.56808727 0.75810932
0.42446513 0.77837158 0.81727376
0.71326274 0.95065442 0.09765048
0.87790958 0.22143176 0.10672043
0.69086348 0.07196897 0.27426873
0.89635747 0.16138852 0.30600026
0.73228678 0.98454616 0.48195263
0.79723944 0.17502048 0.53491840
0.54749626 -0.04062999 0.77411765
0.82285984 0.05069037 0.01413960
0.73764794 0.35792611 0.04056211
0.92741628 0.53456067 0.20263317
0.62239344 0.35260719 0.27338507
0.78178116 0.46623865 0.35702752
0.65927289 0.35804028 0.52082095
0.84537897 0.50329964 0.57804702
0.62569752 0.31565975 0.78737015
0.81470108 0.44599430 0.87931388
0.51545582 0.61100104 0.82336058
0.84276352 0.76226115 0.06226662
0.64034362 0.62246093 0.32374313
0.76383749 0.78980627 0.47389533
0.64546210 0.76557456 0.77878994
0.84244934 0.85502319 0.85701397
0.16134984 0.17285578 0.07418515
0.24922312 0.84945532 0.36611836
0.12290309 0.77980413 0.62139330
0.15425086 0.87628840 0.84813241
0.19558993 0.76858199 0.83274522
0.04048835 0.89950911 0.84410167
0.39728288 0.14580722 0.97756258
0.40649417 0.52621711 0.47069274
0.38919492 0.65862433 0.85092031
0.59537423 0.78963792 0.02077315
0.63526648 0.86215055 0.04623083
0.34254356 0.87349705 0.35941964
0.59555740 0.86208032 0.42333930
0.42890872 0.90702370 0.81395665
0.95009486 0.25125778 0.22714826
0.68476964 0.23813799 0.52479917
0.67489487 0.33851007 0.91526399
0.71100810 0.39175557 0.83118719
0.97191662 0.82462991 0.86698205
0.75260513 0.77865409 0.26079938
0.69537530 0.60978387 0.68069747
0.99112149 0.73808261 0.89930078
0.09054221 0.07534581 0.88503281
0.08440383 0.14918308 0.11529148
0.11798730 0.33844860 0.12917693
0.24206675 0.15096247 0.11512412
0.13420188 0.10832227 0.29146446
0.26350279 0.13945372 0.42336898
0.11914318 0.26199714 0.41499971
0.25514299 0.25803623 0.27609750
0.07095594 0.19501245 0.61458738
0.24353067 0.09858062 0.61024145
0.98722800 0.21690064 0.79968717
0.35804081 0.33283628 0.42675163
0.98443622 0.05262903 0.68474161
0.27576442 0.08448944 0.90919493
0.16428023 0.21405121 0.98030453
0.19569309 0.20051968 0.77154024
0.08216323 0.50905652 0.97225788
0.21198611 0.47996615 0.08087108
0.08798041 0.64457728 0.11736650
0.25486898 0.65214656 0.04941550
0.05352488 0.38121846 0.56172630
0.18431258 0.43741725 0.42502654
0.05647475 0.56184726 0.41426364
0.19339620 0.56625128 0.25543593
0.04404549 0.42347628 0.76114609
0.22631692 0.29660382 0.57994496
0.19939157 0.37733703 0.91631352
0.23392505 0.61474235 0.44650740
0.37471878 0.43675244 0.94231808
0.24202537 0.56602995 0.86128773
0.90558302 0.69372711 0.93705046
0.30570886 0.45039429 0.75496788
0.19645822 0.91689522 0.93814393
0.26025441 0.82190551 0.14203106
0.04240621 0.99770292 0.07620908
0.26883992 0.98307062 0.09118650
0.09852218 0.82703038 0.06506499
0.12046860 0.95008825 0.23075208
0.44383526 0.86891410 0.15765285
-0.01097047 0.72219835 0.46667242
-0.02803290 0.88141213 0.60549030
0.06347154 0.88980101 0.42375034
0.06455606 0.73259339 0.67891511
0.19299784 0.92037879 0.75701565
0.55077289 0.19385609 0.01748084
0.63706944 0.11768222 0.16616779
0.55760333 0.43898644 0.23405088
0.66242193 0.31645282 0.13481101
0.45762253 0.01827496 0.27060722
0.59703255 0.09741475 0.36483941
0.42295502 0.18564142 0.33152025
0.56396523 0.25642196 0.25827625
0.42266210 0.05538231 0.47577042
0.57348007 0.03728683 0.68003949
0.38389393 0.20310947 0.57621629
0.59581317 0.18776951 0.56336238
0.50488304 0.17620368 0.78827227
0.55841691 0.02634349 0.88508015
0.66618332 0.21559515 0.74358887
0.51252332 0.38497710 0.04041618
0.42011237 0.52201702 0.14926639
0.41161072 0.69799005 0.14988336
0.62762870 0.66819751 0.87654669
0.39976352 0.34389149 0.21233593
0.57876673 0.40048691 0.42662426
0.53469581 0.62279335 0.27491238
0.41171925 0.36947570 0.62722520
0.59769210 0.38260019 0.63651445
0.49828233 0.51433787 0.56975115
0.61205662 0.58990592 0.44518091
0.51337677 0.37192112 0.80194855
0.54237462 0.52540565 0.90791665
0.45554301 0.53114796 0.74262811
0.62731933 0.56265397 0.71535011
0.58009901 0.60785094 0.08021321
0.36013503 0.79045890 -0.02301012
0.53414470 0.85063500 0.34944694
0.66205661 0.96719925 0.21384473
0.36008298 0.72796911 0.51457663
0.64057434 0.78839435 0.45542629
0.27752756 0.88851834 0.58595433
0.61411014 0.94082096 0.46476008
0.29513881 0.60177687 0.64205226
0.52768915 0.72509740 0.75556300
0.36331033 0.80768983 0.71188364
0.72527215 0.00029740 0.97375830
0.79394486 0.15460555 0.04890984
0.83263515 0.32135999 0.09212558
0.94690226 0.20442734 0.00053151
0.78715002 0.14760348 0.25563074
0.96187308 0.06845060 0.27008336
0.87669537 0.17392158 0.43556082
0.75418507 0.06792601 0.56263172
0.87355588 0.19544130 0.63440942
0.95572003 0.54246650 0.62038297
0.61935341 0.87214635 0.74386757
0.91191455 0.03324287 0.93329966
0.87149537 0.34340767 0.87448496
0.77965790 0.46051993 0.01397859
0.01807624 0.46348978 0.18932309
0.89652936 0.57546718 0.08817164
0.92375717 0.50858958 0.88899085
0.72667835 0.36895692 0.31707011
0.86453192 0.45730699 0.26638961
0.72418670 0.55104442 0.29778746
0.93241566 0.62426654 0.28523949
0.74958494 0.43897935 0.49355229
0.87451626 0.40053388 0.63453751
0.77464178 0.57250345 0.64706934
0.87192417 0.53619801 0.44948551
0.03295029 0.35333165 0.95785232
0.78293526 0.56353133 0.87300507
0.06700978 0.59202792 0.79068557
0.75906700 0.67720873 0.03776996
0.93849022 0.75374519 0.12935725
0.82521948 -0.01353656 0.12371464
0.68473178 0.71829722 0.26521557
0.08163760 0.77382060 0.26586304
0.75846208 0.01294226 0.36359678
0.77718997 0.80985415 0.16889111
0.79246542 0.81348410 0.34105410
0.81151098 0.69694721 0.49573701
0.69475481 0.69989168 0.67922627
0.78428039 0.89042974 0.52406658
0.74897466 0.79344061 0.83282305
0.83145030 0.85341194 0.99058482
0.85797586 0.93350021 0.76373597
KC2P opt. all (VASP)
1
14.170544 -0.032365 0.108443
-0.030937 14.522777 -0.043750
0.082807 -0.035297 12.544300
Si C O
67 22 127
Direct configuration= 87
0.02301080 0.00143221 0.94789080
0.06291790 0.05179200 0.20566154
0.18789124 0.18965950 0.34750507
0.97299419 0.16472740 0.68521709
0.18120226 0.18967486 0.64492588
0.96808890 0.94525911 0.71572771
0.18100668 0.14246648 0.87834874
0.12890634 0.40932557 0.01905048
0.18676340 0.58373497 0.12322280
0.01722404 0.34715475 0.19269422
0.16696634 0.54513466 0.37922304
-0.01203334 0.43583495 0.64852135
0.27528939 0.45326897 0.88125007
0.96134974 0.27996908 0.90551421
0.03370802 0.50064819 0.85749133
0.85810724 0.59017549 0.96659490
0.19499455 0.89255485 0.06869556
0.05291871 0.74885849 0.14282704
0.12931906 0.86634924 0.31692692
0.95840277 0.62208931 0.41341116
0.03215757 0.81886878 0.51791495
0.08861478 0.69832418 0.81341613
0.30766628 0.07680612 0.03702792
0.59865774 0.21472991 0.13411696
0.44237278 0.90921668 0.27854104
0.48257439 0.09451452 0.36538955
0.33075105 0.11445065 0.52074627
0.58418927 0.14991977 0.68774002
0.24583598 0.83079477 0.69590033
0.50892508 0.12857350 0.91040734
0.46629392 0.41946436 0.15455532
0.48497382 0.61514104 0.15805862
0.36254308 0.27891980 0.31024415
0.52768561 0.50872939 0.44258420
0.14239674 0.35019765 0.48994834
0.49436111 0.43617658 0.67182453
0.35165564 0.30700106 0.55106913
0.48785585 0.42904209 0.92320382
0.28591264 0.69339348 0.93062513
0.64210037 0.67915188 0.00704625
0.36818359 0.79440164 0.10630190
0.31254523 0.82571720 0.48516159
0.32940076 0.61829999 0.51812073
0.33074156 0.56825432 0.75807498
0.42551928 0.77785804 0.81618121
0.71296934 0.95190173 0.09749191
0.87954952 0.22240508 0.10575877
0.69198721 0.07264101 0.27467589
0.89539720 0.16070608 0.30641004
0.73176060 0.98459176 0.48330912
0.79721518 0.17491418 0.53547907
0.54750747 -0.04063933 0.77460083
0.82360353 0.05074971 0.01435868
0.73756565 0.35811920 0.04002417
0.92716206 0.53416220 0.20313474
0.62256430 0.35253359 0.27280832
0.78155829 0.46666836 0.35738731
0.65959192 0.35812593 0.52117382
0.84544384 0.50321696 0.57796742
0.62526151 0.31570835 0.78751699
0.81402213 0.44624890 0.87894313
0.51505839 0.61084830 0.82305238
0.84288988 0.76241446 0.06255671
0.64022603 0.62226801 0.32411714
0.76251418 0.78914536 0.47415705
0.64654443 0.76507652 0.77841217
0.84275711 0.85437907 0.85708490
0.16240172 0.17312206 0.07364591
0.24821213 0.84929836 0.36569129
0.12283878 0.77969533 0.62098792
0.15374030 0.87545467 0.84882989
0.19505096 0.76754147 0.83386025
0.04017989 0.90002198 0.84418932
0.39726802 0.14580520 0.97731527
0.40634113 0.52619921 0.47044989
0.39004403 0.65901376 0.85023857
0.59631004 0.79061140 0.02232898
0.63491636 0.86137722 0.04799444
0.34370615 0.87393943 0.35913950
0.59519075 0.86247065 0.42329344
0.42925709 0.90649877 0.81451797
0.94886517 0.25131358 0.22734921
0.68468450 0.23865106 0.52476730
0.67549392 0.33839855 0.91529695
0.71112032 0.39163869 0.83043037
0.97190868 0.82525643 0.86714708
0.75269610 0.77865548 0.26009720
0.69538811 0.60902281 0.68036724
0.99090268 0.73788418 0.89851615
0.09115790 0.07544739 0.88402426
0.08397971 0.14949614 0.11557791
0.11753678 0.33789257 0.12922382
0.24189629 0.15061809 0.11476459
0.13317224 0.10867495 0.29152861
0.26296519 0.13943690 0.42346430
0.11899827 0.26242804 0.41438815
0.25469243 0.25770940 0.27581474
0.07103370 0.19471506 0.61435921
0.24367665 0.09873486 0.61079199
0.98690124 0.21742218 0.79896191
0.35775357 0.33299023 0.42652998
0.98386986 0.05256081 0.68504653
0.27624236 0.08516672 0.90871750
0.16426222 0.21428218 0.98029084
0.19571736 0.20169742 0.77165045
0.08289254 0.50899279 0.97078412
0.21211708 0.48009371 0.08072849
0.08764294 0.64435122 0.11772080
0.25456788 0.65246197 0.04990119
0.05359234 0.38100468 0.56139314
0.18405744 0.43746879 0.42457482
0.05655413 0.56162897 0.41423119
0.19380646 0.56695094 0.25493586
0.04246335 0.42428254 0.76139113
0.22633262 0.29687540 0.57957647
0.20074541 0.37683329 0.91784822
0.23353682 0.61465232 0.44666679
0.37493725 0.43750733 0.94250093
0.24411599 0.56715441 0.86243302
0.90642658 0.69407862 0.93781497
0.30561610 0.45061832 0.75556460
0.19629165 0.91642559 0.93812200
0.26013105 0.82110196 0.14175708
0.04315042 0.99809862 0.07615603
0.26895531 0.98288591 0.09115674
0.09836004 0.82718335 0.06520728
0.12009198 0.95010131 0.23097108
0.44319151 0.86890386 0.15783076
-0.01195511 0.72264178 0.46640703
-0.02777346 0.88208238 0.60509356
0.06350316 0.88955707 0.42329975
0.06428672 0.73318094 0.68005921
0.19198509 0.91974414 0.75710517
0.55152074 0.19350547 0.01667555
0.63698434 0.11777004 0.16679666
0.55813170 0.43868992 0.23366039
0.66286637 0.31639546 0.13347922
0.45808156 0.01859307 0.27115839
0.59724413 0.09768703 0.36500017
0.42258682 0.18583311 0.33197542
0.56367023 0.25692109 0.25627092
0.42191390 0.05523432 0.47566775
0.57404330 0.03671945 0.68002142
0.38372804 0.20316406 0.57580616
0.59584091 0.18764411 0.56393300
0.50547987 0.17573479 0.78795719
0.55823686 0.02593392 0.88576874
0.66590160 0.21566606 0.74379777
0.51245422 0.38538297 0.04021244
0.42037960 0.52200038 0.14901594
0.41151518 0.69819498 0.15029251
0.62768213 0.66777107 0.87715200
0.39953862 0.34374196 0.21254703
0.57821614 0.40031907 0.42735323
0.53531273 0.62266440 0.27456069
0.41107580 0.36918560 0.62780604
0.59770959 0.38210151 0.63690491
0.49858300 0.51390004 0.56970490
0.61183228 0.59013820 0.44492626
0.51318387 0.37237131 0.80213571
0.54252887 0.52554423 0.90766541
0.45533084 0.53049864 0.74224508
0.62766182 0.56230964 0.71529120
0.57969892 0.60872972 0.08003826
0.35874220 0.78972788 -0.02314474
0.53389670 0.85115922 0.34980000
0.66309240 0.96776560 0.21453192
0.36010436 0.72772449 0.51366774
0.64024614 0.78830743 0.45532817
0.27641115 0.88795958 0.58412588
0.61426480 0.94117993 0.46549393
0.29532597 0.60207731 0.64208797
0.52878484 0.72557173 0.75454549
0.36342527 0.80816297 0.71203809
0.72495987 0.00217443 0.97506396
0.79596592 0.15512756 0.05050455
0.83364990 0.32158818 0.09093855
0.94773848 0.20523907 -0.00018929
0.78579533 0.14689437 0.25783939
0.96090271 0.06767887 0.26930709
0.87671574 0.17382967 0.43534901
0.75441086 0.06770653 0.56392940
0.87364634 0.19535691 0.63472360
0.95538710 0.54252867 0.62001813
0.61935116 0.87237184 0.74546167
0.91231358 0.03308570 0.93282087
0.87222521 0.34392946 0.87356370
0.77958293 0.46042829 0.01337116
0.01777982 0.46250218 0.18973443
0.89696377 0.57412256 0.08870817
0.92125752 0.50869749 0.88969943
0.72654054 0.36867846 0.31831878
0.86368220 0.45743646 0.26617587
0.72348868 0.55068213 0.29755425
0.93244556 0.62396728 0.28494604
0.74944375 0.43916752 0.49291290
0.87459567 0.40060658 0.63448406
0.77415196 0.57130345 0.64676350
0.87137695 0.53619596 0.44880960
0.03337749 0.35403734 0.95694296
0.78389029 0.56349306 0.87206513
0.06792961 0.59111496 0.79211521
0.76042170 0.67583476 0.03641309
0.93864587 0.75374195 0.12962478
0.82504234 -0.01330888 0.12356644
0.68485170 0.71796355 0.26586583
0.08218889 0.77349619 0.26520601
0.75830672 0.01360850 0.36513933
0.77719466 0.80894448 0.16946957
0.79180708 0.81408244 0.34211896
0.80955704 0.69705769 0.49581410
0.69547897 0.69996081 0.67888547
0.78321338 0.89040119 0.52502086
0.75032677 0.79286772 0.83267627
0.83077603 0.85357768 0.99037869
0.85798114 0.93290857 0.76350398
KC2P opt. all (VASP)
1
14.180440 -0.029490 0.107212
-0.028018 14.526412 -0.041256
0.081728 -0.033121 12.550023
Si C O
67 22 127
Direct configuration= 88
0.02340577 0.00178104 0.94762558
0.06285009 0.05173851 0.20563603
0.18768919 0.18962924 0.34744357
0.97298665 0.16470298 0.68507458
0.18125747 0.18970981 0.64504090
0.96802734 0.94513019 0.71588303
0.18116429 0.14265346 0.87803206
0.12913364 0.40929012 0.01888842
0.18664108 0.58395294 0.12313799
0.01714314 0.34672191 0.19234858
0.16694717 0.54528896 0.37887868
-0.01213161 0.43595100 0.64829209
0.27545668 0.45327421 0.88150839
0.96153449 0.28061178 0.90497122
0.03358913 0.50029903 0.85746960
0.85718211 0.59050380 0.96747367
0.19503392 0.89231409 0.06887020
0.05302497 0.74893344 0.14274089
0.12927801 0.86628758 0.31669407
0.95852965 0.62191125 0.41334835
0.03195970 0.81881805 0.51794384
0.08883990 0.69777239 0.81358637
0.30790860 0.07647183 0.03685265
0.59904159 0.21476604 0.13359643
0.44227985 0.90937079 0.27841119
0.48280996 0.09459757 0.36551016
0.33060725 0.11424691 0.52075051
0.58461874 0.14960097 0.68789667
0.24578976 0.83076690 0.69584873
0.50895491 0.12847096 0.91032145
0.46640393 0.41938490 0.15474314
0.48499304 0.61519509 0.15805976
0.36225314 0.27905384 0.31006050
0.52765731 0.50872626 0.44275658
0.14254084 0.35031177 0.48968896
0.49415425 0.43572822 0.67166500
0.35164175 0.30703359 0.55091584
0.48769599 0.42931084 0.92310471
0.28594050 0.69308175 0.93063441
0.64246360 0.67893592 0.00700904
0.36829526 0.79435703 0.10627097
0.31224172 0.82529179 0.48487273
0.32918460 0.61808115 0.51792741
0.33120043 0.56834716 0.75802651
0.42622376 0.77766809 0.81540803
0.71273733 0.95261039 0.09741318
0.88057979 0.22294579 0.10508972
0.69221341 0.07275244 0.27525139
0.89479180 0.16023838 0.30662063
0.73158341 0.98461332 0.48399314
0.79732449 0.17473570 0.53575334
0.54739906 -0.04069706 0.77495116
0.82389204 0.05083294 0.01448342
0.73763417 0.35805089 0.03961639
0.92698536 0.53390695 0.20354132
0.62278883 0.35249811 0.27249180
0.78148598 0.46695690 0.35750714
0.65965136 0.35805557 0.52141434
0.84557331 0.50313646 0.57781497
0.62512354 0.31577734 0.78765406
0.81371324 0.44664153 0.87882800
0.51512134 0.61100466 0.82295206
0.84309690 0.76258558 0.06255085
0.64024174 0.62218668 0.32443740
0.76179419 0.78925837 0.47412832
0.64704864 0.76477297 0.77833621
0.84287607 0.85408269 0.85703942
0.16193391 0.17306773 0.07382523
0.24843699 0.84934339 0.36546965
0.12286229 0.77957077 0.62103904
0.15346868 0.87476161 0.84927200
0.19479409 0.76693924 0.83462915
0.04012391 0.90008373 0.84432369
0.39729432 0.14578083 0.97726603
0.40631773 0.52619813 0.47036430
0.39055617 0.65917645 0.84988679
0.59624012 0.79050825 0.02305009
0.63531128 0.86189318 0.04929786
0.34344226 0.87390499 0.35919536
0.59512614 0.86269952 0.42338542
0.42949378 0.90631645 0.81481177
0.94813529 0.25126647 0.22747229
0.68462887 0.23884671 0.52487998
0.67577881 0.33833841 0.91508879
0.71098945 0.39150207 0.83008908
0.97183837 0.82525606 0.86737154
0.75284346 0.77863030 0.26058532
0.69550002 0.60872107 0.68023812
0.99066758 0.73802986 0.89785352
0.09157055 0.07556454 0.88347085
0.08436397 0.14987842 0.11535555
0.11726082 0.33769583 0.12892721
0.24216838 0.15033432 0.11458887
0.13266567 0.10889999 0.29174705
0.26268034 0.13937994 0.42360335
0.11894871 0.26267704 0.41410278
0.25453027 0.25754452 0.27565235
0.07116979 0.19442175 0.61441666
0.24383410 0.09891219 0.61109386
0.98682123 0.21771340 0.79849367
0.35762056 0.33298465 0.42631590
0.98360275 0.05256414 0.68533892
0.27653498 0.08543464 0.90845366
0.16424744 0.21449622 0.98027848
0.19578529 0.20240615 0.77169211
0.08337734 0.50896597 0.97034532
0.21192667 0.48010957 0.08064139
0.08736051 0.64409437 0.11793797
0.25450973 0.65262117 0.05008118
0.05361826 0.38097701 0.56130343
0.18403297 0.43747897 0.42419456
0.05660186 0.56159521 0.41412024
0.19408184 0.56728857 0.25486453
0.04149476 0.42447762 0.76112717
0.22636308 0.29696574 0.57935938
0.20148874 0.37665117 0.91871094
0.23332599 0.61454425 0.44674406
0.37503991 0.43795200 0.94250386
0.24508750 0.56753802 0.86324982
0.90681825 0.69422920 0.93832838
0.30535191 0.45095581 0.75574865
0.19601892 0.91614933 0.93807817
0.26011759 0.82069784 0.14165541
0.04348816 0.99837705 0.07602417
0.26903140 0.98290232 0.09117713
0.09837470 0.82716512 0.06534789
0.11988296 0.95013413 0.23108055
0.44284969 0.86894439 0.15793206
-0.01248535 0.72285262 0.46630661
-0.02758389 0.88242033 0.60502609
0.06356442 0.88929569 0.42316397
0.06441060 0.73339413 0.68061385
0.19152802 0.91938559 0.75733146
0.55184272 0.19319052 0.01607606
0.63701536 0.11795512 0.16686106
0.55833208 0.43859638 0.23337737
0.66307713 0.31643685 0.13274364
0.45826538 0.01870494 0.27155090
0.59743995 0.09784678 0.36489899
0.42246425 0.18592695 0.33207487
0.56340375 0.25715677 0.25523574
0.42157474 0.05521834 0.47550755
0.57427699 0.03647768 0.68006473
0.38366759 0.20320016 0.57562403
0.59600345 0.18776443 0.56398593
0.50556168 0.17548035 0.78803428
0.55797641 0.02580322 0.88611892
0.66577029 0.21566092 0.74389854
0.51234310 0.38554239 0.04013738
0.42065904 0.52196980 0.14885953
0.41161439 0.69822661 0.15052758
0.62752582 0.66775174 0.87733304
0.39946807 0.34380135 0.21259931
0.57793140 0.40033622 0.42774631
0.53554344 0.62263438 0.27436687
0.41076856 0.36905020 0.62815680
0.59773469 0.38183339 0.63705728
0.49869718 0.51357796 0.56967377
0.61162869 0.59024613 0.44473174
0.51306227 0.37253097 0.80223552
0.54256823 0.52560116 0.90759903
0.45520345 0.53021843 0.74205645
0.62764269 0.56225186 0.71538870
0.57959863 0.60932387 0.07996653
0.35804872 0.78936546 -0.02313484
0.53362907 0.85150070 0.34996433
0.66366692 0.96799384 0.21472212
0.36021655 0.72747901 0.51322740
0.63997282 0.78828248 0.45522826
0.27590318 0.88791398 0.58310386
0.61425206 0.94140399 0.46595241
0.29544192 0.60230830 0.64216640
0.52942001 0.72568534 0.75406473
0.36338761 0.80858588 0.71198254
0.72456178 0.00333612 0.97558195
0.79712389 0.15525183 0.05142688
0.83385967 0.32201531 0.09029461
0.94848625 0.20581585 -0.00079145
0.78530605 0.14670112 0.25899242
0.96040843 0.06729107 0.26876529
0.87662295 0.17377510 0.43543800
0.75456975 0.06773068 0.56467776
0.87363612 0.19522065 0.63473267
0.95520407 0.54244924 0.61971019
0.61954247 0.87273133 0.74633317
0.91248017 0.03297746 0.93273217
0.87246288 0.34427784 0.87297962
0.77930707 0.46033242 0.01321567
0.01760662 0.46199101 0.18995790
0.89722036 0.57340490 0.08898816
0.92113074 0.50857328 0.89030397
0.72635555 0.36853816 0.31882716
0.86329112 0.45744328 0.26613559
0.72310494 0.55051807 0.29744072
0.93255621 0.62387845 0.28492010
0.74940997 0.43930922 0.49277751
0.87482591 0.40088766 0.63431283
0.77377515 0.57062532 0.64651210
0.87113892 0.53631069 0.44854107
0.03369321 0.35451114 0.95648759
0.78344112 0.56390975 0.87143074
0.06843070 0.59073795 0.79264519
0.76112363 0.67524242 0.03578156
0.93857555 0.75384506 0.12969285
0.82485338 -0.01322397 0.12363628
0.68492808 0.71784382 0.26612705
0.08246016 0.77331679 0.26491934
0.75821063 0.01380043 0.36605763
0.77735997 0.80847934 0.16931612
0.79132105 0.81430078 0.34212295
0.80867584 0.69672670 0.49586114
0.69592381 0.69978476 0.67855567
0.78257792 0.89031441 0.52552725
0.75094596 0.79244511 0.83242474
0.83032671 0.85361006 0.99041232
0.85787755 0.93251834 0.76346913
KC2P opt. all (VASP)
1
14.202743 -0.023008 0.104435
-0.021440 14.534606 -0.035637
0.079297 -0.028216 12.562920
Si C O
67 22 127
Direct configuration= 89
0.02429521 0.00256700 0.94702798
0.06269738 0.05161801 0.20557856
0.18723410 0.18956117 0.34730496
0.97296966 0.16464802 0.68475353
0.18138183 0.18978852 0.64530001
0.96788879 0.94483966 0.71623301
0.18151913 0.14307484 0.87731857
0.12964561 0.40921018 0.01852339
0.18636546 0.58444418 0.12294679
0.01696107 0.34574668 0.19157005
0.16690387 0.54563678 0.37810279
-0.01235304 0.43621262 0.64777551
0.27583352 0.45328585 0.88209042
0.96195024 0.28206015 0.90374765
0.03332152 0.49951228 0.85742076
0.85509835 0.59124374 0.96945314
0.19512273 0.89177147 0.06926377
0.05326428 0.74910234 0.14254680
0.12918553 0.86614873 0.31616947
0.95881552 0.62150999 0.41320697
0.03151407 0.81870382 0.51800890
0.08934724 0.69652882 0.81397020
0.30845452 0.07571850 0.03645800
0.59990607 0.21484748 0.13242376
0.44207045 0.90971815 0.27811855
0.48334055 0.09478458 0.36578192
0.33028346 0.11378788 0.52076012
0.58558624 0.14888232 0.68824982
0.24568565 0.83070413 0.69573247
0.50902214 0.12823991 0.91012798
0.46665181 0.41920573 0.15516634
0.48503630 0.61531688 0.15806230
0.36159998 0.27935607 0.30964661
0.52759360 0.50871918 0.44314492
0.14286531 0.35056895 0.48910458
0.49368850 0.43471802 0.67130571
0.35161041 0.30710695 0.55057048
0.48733578 0.42991655 0.92288125
0.28600338 0.69237927 0.93065548
0.64328182 0.67844913 0.00692538
0.36854679 0.79425646 0.10620131
0.31155825 0.82433339 0.48422207
0.32869778 0.61758816 0.51749192
0.33223393 0.56855618 0.75791736
0.42781050 0.77724000 0.81366633
0.71221440 0.95420742 0.09723542
0.88290002 0.22416399 0.10358239
0.69272295 0.07300326 0.27654797
0.89342844 0.15918466 0.30709515
0.73118441 0.98466176 0.48553414
0.79757083 0.17433338 0.53637137
0.54715496 -0.04082724 0.77574045
0.82454185 0.05102034 0.01476449
0.73778846 0.35789708 0.03869773
0.92658753 0.53333170 0.20445740
0.62329452 0.35241817 0.27177876
0.78132298 0.46760710 0.35777698
0.65978532 0.35789692 0.52195627
0.84586496 0.50295506 0.57747159
0.62481276 0.31593283 0.78796280
0.81301729 0.44752647 0.87856836
0.51526304 0.61135702 0.82272600
0.84356312 0.76297111 0.06253761
0.64027722 0.62200329 0.32515897
0.76017242 0.78951337 0.47406337
0.64818445 0.76408876 0.77816533
0.84314414 0.85341479 0.85693712
0.16088026 0.17294548 0.07422916
0.24894342 0.84944483 0.36497034
0.12291532 0.77929005 0.62115426
0.15285726 0.87319981 0.85026829
0.19421593 0.76558202 0.83636165
0.03999781 0.90022288 0.84462638
0.39735356 0.14572594 0.97715512
0.40626500 0.52619573 0.47017145
0.39170958 0.65954294 0.84909428
0.59608282 0.79027561 0.02467475
0.63620078 0.86305525 0.05223427
0.34284792 0.87382749 0.35932115
0.59498051 0.86321527 0.42359253
0.43002703 0.90590539 0.81547382
0.94649137 0.25116062 0.22774944
0.68450349 0.23928759 0.52513372
0.67642049 0.33820283 0.91461991
0.71069469 0.39119439 0.82932020
0.97168003 0.82525520 0.86787723
0.75317548 0.77857334 0.26168508
0.69575221 0.60804110 0.67994736
0.99013783 0.73835846 0.89636052
0.09249987 0.07582854 0.88222408
0.08522926 0.15073974 0.11485448
0.11663929 0.33725272 0.12825897
0.24278133 0.14969480 0.11419318
0.13152459 0.10940725 0.29223894
0.26203879 0.13925165 0.42391658
0.11883691 0.26323826 0.41345974
0.25416507 0.25717312 0.27528652
0.07147646 0.19376072 0.61454623
0.24418870 0.09931163 0.61177393
0.98664078 0.21836985 0.79743859
0.35732093 0.33297220 0.42583357
0.98300116 0.05257167 0.68599761
0.27719393 0.08603833 0.90785919
0.16421405 0.21497855 0.98025055
0.19593797 0.20400317 0.77178567
0.08446926 0.50890547 0.96935686
0.21149775 0.48014544 0.08044511
0.08672453 0.64351564 0.11842731
0.25437872 0.65297988 0.05048660
0.05367662 0.38091468 0.56110134
0.18397777 0.43750204 0.42333783
0.05670936 0.56151913 0.41387030
0.19470193 0.56804929 0.25470372
0.03931295 0.42491775 0.76053218
0.22643159 0.29716938 0.57887025
0.20316328 0.37624013 0.92065486
0.23285120 0.61430079 0.44691816
0.37527096 0.43895400 0.94251031
0.24727571 0.56840173 0.86509008
0.90770049 0.69456816 0.93948510
0.30475671 0.45171635 0.75616310
0.19540474 0.91552692 0.93797946
0.26008744 0.81978723 0.14142653
0.04424873 0.99900435 0.07572706
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