# # Keywords: # opti conv nosym molecule # # Options: # name C-S-H_1.7 element symbol 69 Ow mass Ow 15.996 covalent Ow 0.73 vdw Ow 1.36 ionic Ow 1.26 symbol 74 Hw mass Hw 1.008 covalent Hw 0.37 vdw Hw 1.17 ionic Hw -0.24 symbol 71 Oh mass Oh 16.00 covalent Oh 0.73 vdw Oh 1.36 ionic Oh 1.26 symbol 72 Hh mass Hh 1.008 covalent Hh 0.37 vdw Hh 1.17 ionic Hh -0.24 symbol 20 Ca covalent Ca 0.00 symbol 21 Cw mass Cw 40.00 covalent Cw 0.00 symbol 70 Ob mass Ob 15.996 covalent Ob 0.00 vdw Ob 1.36 ionic Ob 1.26 symbol 14 Si covalent Si 0.0 covalent O 0.0 vdw O 1.36 ionic O 1.26 end vectors 54.34408003218969 0.000000000000000 0.000000000000000 -25.7188113977319 37.92534861689957 0.000000000000000 0.62079907786481 -1.343908953809766 44.646840849721514 cartesian Cw 0.701666514 6.976238346 3.377439234 Cw 1.707005297 3.371357247 3.894733951 Cw -1.670074032 4.534864619 4.110548625 Cw -1.810277189 8.968414789 4.300661825 Cw -1.613021824 6.758205483 14.668635803 Cw -7.027794238 12.567530995 4.610668222 Cw -8.479766918 15.859250418 4.772022276 Cw -3.213424769 12.038495779 5.629812289 Cw -6.336685598 18.567120959 4.869090712 Cw 7.995613058 2.782607073 4.818757551 Cw 10.563514360 -0.115419029 4.962755526 Cw 4.741370778 8.862976926 3.150985247 Cw 0.483862185 13.667427678 5.035838936 Cw 0.391267920 7.648195255 -18.906385167 Cw 1.396608273 4.043311815 -18.389087789 Cw -1.980471057 5.206819187 -18.173273115 Cw -2.120674213 9.640369357 -17.983159916 Cw 1.590816007 1.249143798 16.382797431 Cw -7.338192833 13.239487904 -17.673156180 Cw -8.790165475 16.531207247 -17.511799464 Cw -3.523826602 12.710452688 -16.654012113 Cw -6.647082623 19.239075527 -17.414731028 Cw -3.939235934 9.575467656 15.549122841 Cw -5.471680030 12.744434701 16.093444289 Cw -5.552529516 17.013732857 16.528748697 Cw 7.685211261 3.454563902 -17.465064190 Cw 10.253114133 0.556535459 -17.321063553 Cw 4.430973716 9.534931574 -19.132839155 Cw 8.605240727 1.830819909 15.012643828 Cw 1.625453249 8.459212454 15.611535003 Cw 7.832608541 5.424511225 15.748595337 Cw 10.909503656 -0.800361311 16.091320684 Cw 5.406528519 8.279004319 15.971219916 Cw 0.173461921 14.339382247 -17.247982804 Cw -0.328669097 11.230314382 15.819150646 Cw -0.516930024 15.039669186 15.920966590 Cw -1.923418886 7.430160132 -7.615188599 Cw 1.280418983 1.921098366 -5.901024310 Cw -4.249632996 10.247422305 -6.734701561 Cw -5.782077054 13.416389269 -6.190377452 Cw -5.862929742 17.685687345 -5.755070383 Cw 8.294842132 2.502776818 -7.271180573 Cw 1.315056225 9.131167022 -6.672286737 Cw 7.522206744 6.096468054 -6.535226403 Cw 10.599103392 -0.128406743 -6.192501057 Cw 5.096128219 8.950958968 -6.312604485 Cw -0.639069324 11.902268870 -6.464668433 Cw -0.827331783 15.711625935 -6.362852490 Cw 13.561072313 -11.805823087 3.377439234 Cw 14.566411096 -15.410704186 3.894733951 Cw 11.189331766 -14.247196814 4.110548625 Cw 11.049128610 -9.813646645 4.300661825 Cw 11.246383974 -12.023855950 14.668635803 Cw 5.831611561 -6.214530438 4.610668222 Cw 4.379638881 -2.922811015 4.772022276 Cw 9.645979497 -6.743563393 5.629812289 Cw 6.522720201 -0.214940474 4.869090712 Cw 17.600776577 -9.919084507 3.150985247 Cw 20.855018857 -15.999454360 4.818757551 Cw 23.422920159 -18.897480462 4.962755526 Cw 13.343267984 -5.114633755 5.035838936 Cw 13.250673719 -11.133866179 -18.906385167 Cw 14.256012539 -14.738747358 -18.389087789 Cw 10.878929970 -13.575239986 -18.173273115 Cw 10.738726813 -9.141689816 -17.983159916 Cw 14.450221806 -17.532917635 16.382797431 Cw 5.521212966 -5.542573530 -17.673156180 Cw 4.069240324 -2.250854187 -17.511799464 Cw 9.335580730 -6.071611006 -16.654012113 Cw 6.212324709 0.457011833 -17.414731028 Cw 8.920169865 -9.206593777 15.549122841 Cw 7.387727302 -6.037628993 16.093444289 Cw 7.306874750 -1.768326315 16.528748697 Cw 17.290374743 -9.247127599 -19.132839155 Cw 20.544617060 -15.327497531 -17.465064190 Cw 23.112521465 -18.225528235 -17.321063553 Cw 18.265931079 -10.503057114 15.971219916 Cw 21.464646526 -16.951241524 15.012643828 Cw 14.484859048 -10.322848980 15.611535003 Cw 20.692014340 -13.357550208 15.748595337 Cw -1.949900722 18.342926693 16.091320684 Cw 13.032866187 -4.442676926 -17.247982804 Cw 12.530736702 -7.551747051 15.819150646 Cw 12.342475775 -3.742392247 15.920966590 Cw 10.935985207 -11.351903562 -7.615188599 Cw 14.139826315 -16.860965328 -5.901024310 Cw 8.609771270 -8.534636868 -6.734701561 Cw 7.077325506 -5.365672164 -6.190377452 Cw 6.996476057 -1.096374088 -5.755070383 Cw 17.955535551 -9.831104726 -6.312604485 Cw 21.154247931 -16.279284615 -7.271180573 Cw 14.174460491 -9.650892151 -6.672286737 Cw 20.381612543 -12.685593379 -6.535226403 Cw -2.260302518 19.014883522 -6.192501057 Cw 12.220338008 -6.879794824 -6.464668433 Cw 12.032074016 -3.070435498 -6.362852490 Cw 13.724127662 2.354037530 4.843940099 Cw 13.064808058 6.035071066 4.766202321 Cw 17.966744225 0.944846315 4.664647171 Cw 8.163901275 8.808965496 4.654625246 Cw 13.349229807 9.403164262 5.029252568 Cw 6.531161557 12.117681495 3.129432520 Cw 3.372208992 14.722808384 3.436490353 Cw 1.271262495 17.732119603 4.043721600 Cw 21.093303194 3.496922662 4.928690030 Cw 21.607641925 0.355360425 3.981301454 Cw 19.042349893 6.749582364 14.423638859 Cw 14.807892533 12.911440443 5.169636689 Cw 12.735690005 15.796866729 5.051385427 Cw 16.715224223 9.838950138 14.826828400 Cw 13.413727362 3.025992179 -17.439884303 Cw 12.754411070 6.707025554 -17.517616758 Cw 17.656347238 1.616800803 -17.619171908 Cw 7.853504287 9.480919984 -17.629193833 Cw 14.775386406 -0.566911887 15.959100998 Cw 11.040280612 5.055119997 14.979539010 Cw 9.186385789 8.542779776 15.053098768 Cw 13.038831287 10.075121011 -17.254566512 Cw 6.220764533 12.789636064 -19.154389220 Cw 3.061808691 15.394763032 -18.847334049 Cw 0.960862232 18.404074171 -18.240100141 Cw 7.268339729 11.613933712 15.808825349 Cw 5.483145315 15.882005980 15.092670202 Cw 13.134575097 9.830499536 17.093169879 Cw 20.782901397 4.168879491 -17.355131711 Cw 21.297244901 1.027314994 -18.302520286 Cw 20.383810335 3.775879988 15.820747341 Cw 22.562440800 0.023849334 15.160894336 Cw 25.728305156 -0.798589001 15.771925718 Cw 14.497495508 13.583395011 -17.114185051 Cw 12.425292981 16.468821297 -17.232436313 Cw 14.588531818 14.928508068 15.451817561 Cw 14.464989419 0.105042601 -6.324718081 Cw 10.729880311 5.727074645 -7.304285391 Cw 8.875987269 9.214736525 -7.230720312 Cw 6.957941208 12.285890461 -6.474993730 Cw 5.172743481 16.553962889 -7.191154199 Cw 12.824176577 10.502456285 -5.190649201 Cw 18.731948133 7.421539113 -7.860180220 Cw 20.073408575 4.447836736 -6.463071738 Cw 22.252043775 0.695803902 -7.122927405 Cw 25.417908095 -0.126634353 -6.511898684 Cw 16.404825665 10.510906966 -7.456993340 Cw 14.278133261 15.600464897 -6.832004179 Cw 21.023305541 -9.973093676 4.654625246 Cw 26.583534994 -16.428026163 4.843940099 Cw 25.924213857 -12.746990367 4.766202321 Cw 30.826151557 -17.837217379 4.664647171 Cw 19.390567356 -6.664379938 3.129432520 Cw 16.231616323 -4.059255310 3.436490353 Cw 14.130665055 -1.049941830 4.043721600 Cw 26.208635606 -9.378897171 5.029252568 Cw 33.952707460 -15.285136510 4.928690030 Cw 34.467047724 -18.426701008 3.981301454 Cw 31.901754159 -12.032476809 14.423638859 Cw 27.667298332 -5.870620990 5.169636689 Cw 25.595097337 -2.985196965 5.051385427 Cw 29.574630022 -8.943111296 14.826828400 Cw 20.712910086 -9.301141449 -17.629193833 Cw 26.273133161 -15.756069255 -17.439884303 Cw 25.613815163 -12.075038139 -17.517616758 Cw 30.515753037 -17.165260630 -17.619171908 Cw 22.045791588 -10.239281657 15.053098768 Cw 27.634793738 -19.348975581 15.959100998 Cw 23.899686411 -13.726941436 14.979539010 Cw 19.080168799 -5.992423109 -19.154389220 Cw 15.921214490 -3.387298401 -18.847334049 Cw 13.820266498 -0.377985001 -18.240100141 Cw 25.898237086 -8.706940423 -17.254566512 Cw 20.127745528 -7.168127721 15.808825349 Cw 18.342546342 -2.900053193 15.092670202 Cw 25.993980896 -8.951561897 17.093169879 Cw 33.642308729 -14.613184203 -17.355131711 Cw 34.156649167 -17.754744179 -18.302520286 Cw 33.243216133 -15.006181446 15.820747341 Cw 35.421846599 -18.758212099 15.160894336 Cw 12.868900779 18.344699003 15.771925718 Cw 27.356902840 -5.198668683 -17.114185051 Cw 25.284698779 -2.313240136 -17.232436313 Cw 27.447937617 -3.853553365 15.451817561 Cw 21.735393068 -9.567324909 -7.230720312 Cw 27.324395218 -18.677018832 -6.324718081 Cw 23.589284577 -13.054984527 -7.304285391 Cw 19.817347007 -6.496170973 -6.474993730 Cw 18.032150813 -2.228100805 -7.191154199 Cw 25.683582376 -8.279605148 -5.190649201 Cw 31.591355465 -11.360524581 -7.860180220 Cw 32.932814374 -14.334224697 -6.463071738 Cw 35.111447868 -18.086259791 -7.122927405 Cw 12.558502184 19.016655912 -6.511898684 Cw 29.264228225 -8.271154467 -7.456993340 Cw 27.137539060 -3.181596536 -6.832004179 Cw -26.259825806 6.976238346 3.377439234 Cw -25.254487023 3.371357247 3.894733951 Cw -28.631566352 4.534864619 4.110548625 Cw -28.771769509 8.968414789 4.300661825 Cw -28.574514144 6.758205483 14.668635803 Cw -33.989289797 12.567530995 4.610668222 Cw -35.441259238 15.859250418 4.772022276 Cw -30.174920328 12.038495779 5.629812289 Cw -33.298181157 18.567120959 4.869090712 Cw -18.965882501 2.782607073 4.818757551 Cw -16.397977960 -0.115419029 4.962755526 Cw -22.220121542 8.862976926 3.150985247 Cw -26.477633374 13.667427678 5.035838936 Cw -26.570224400 7.648195255 -18.906385167 Cw -25.564884047 4.043311815 -18.389087789 Cw -28.941963377 5.206819187 -18.173273115 Cw -29.082166533 9.640369357 -17.983159916 Cw -25.370679552 1.249143798 16.382797431 Cw -34.299688392 13.239487904 -17.673156180 Cw -35.751657795 16.531207247 -17.511799464 Cw -30.485318922 12.710452688 -16.654012113 Cw -33.608578182 19.239075527 -17.414731028 Cw -30.900731493 9.575467656 15.549122841 Cw -32.433175589 12.744434701 16.093444289 Cw -32.514021836 17.013732857 16.528748697 Cw -19.276281059 3.454563902 -17.465064190 Cw -16.708381426 0.556535459 -17.321063553 Cw -22.530518604 9.534931574 -19.132839155 Cw 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-16.620273939 Oh -1.696656899 5.591747512 -8.846331238 Hh -1.556330956 4.807831309 -8.336586229 Oh -0.241738043 0.488711546 -5.187988042 Hh -0.155750617 0.055235807 -4.636638473 Oh -5.489372491 15.719256279 -6.554839145 Hh -5.598446101 15.594985714 -7.490327018 Oh -6.025131350 11.129675849 -6.576969344 Hh -6.832482140 11.123308336 -7.059714233 Oh 7.203909572 1.642549921 -9.061927696 Hh 7.285063058 0.671688981 -9.266320675 Oh 7.967470684 0.484702737 -6.634051205 Hh 7.423462487 0.401499024 -7.440515444 Oh 0.975153392 11.142682123 -7.929838718 Hh 1.553302348 11.967022875 -7.919587934 Oh 11.320272597 -12.088013769 4.533654280 Hh 10.856106094 -12.151534094 5.400122332 Oh 13.098382207 -14.132022401 2.606160840 Hh 12.369121137 -13.924306695 1.904429175 Oh 11.628365318 -10.585088005 2.244631743 Hh 11.581417051 -9.682109027 1.840673127 Oh 15.322448540 -17.398145879 3.021636952 Hh 14.979160276 -18.111123165 3.535243303 Oh 11.473147420 -13.862270670 13.437487842 Hh 11.613471831 -14.646184612 13.947232851 Oh 5.201448242 -1.686492899 3.163726876 Hh 4.494861443 -1.100499263 3.431319721 Oh 10.636616899 -8.559582760 6.312684320 Hh 10.357564034 -9.432926771 6.648171314 Oh 21.912137891 -14.892620495 6.484039010 Hh 22.571219769 -14.150210617 6.490846255 Oh 21.909633872 -17.924454083 3.414509179 Hh 20.942271995 -17.861946926 3.001199251 Oh 24.229693680 -16.695245033 5.334697738 Hh 24.530605910 -16.023599150 5.978503954 Oh 20.373717131 -17.811468261 13.221891383 Hh 20.454870617 -18.782329201 13.017498404 Oh 12.655993732 -0.468090162 5.770497121 Hh 12.350872333 -1.179683299 6.395225489 Oh 14.412497173 -3.176198885 4.876137461 Hh 14.995840909 -3.100238614 5.663550463 Oh 14.144956215 -8.311333878 14.353983022 Hh 14.723105171 -7.486993127 14.364233807 Oh 11.009870838 -11.416057021 -17.750164799 Hh 10.545710566 -11.479581706 -16.883702069 Oh 12.787983687 -13.460065652 -19.677658239 Hh 12.058719304 -13.252349787 -20.379395227 Oh 11.317963484 -9.913131097 -20.039192658 Hh 11.271018530 -9.010152278 -20.443145952 Oh 15.012049946 -16.726188970 -19.262187450 Hh 14.668758480 -17.439166336 -18.748578438 Oh 12.928066351 -18.965306796 17.095836360 Hh -12.704757809 18.165342752 17.647180607 Oh 4.891049648 -1.014535991 -19.120097525 Hh 4.184462886 -0.428542434 -18.852502020 Oh 10.326215103 -7.887625931 -15.971137421 Hh 10.047165477 -8.760969942 -15.635650426 Oh 7.680430369 -3.734759802 15.728985256 Hh 7.571355190 -3.859028027 14.793494722 Oh 7.144676282 -8.324342493 15.706855058 Hh 6.337323923 -8.330707666 15.224107507 Oh 21.601739197 -14.220668268 -15.799780069 Hh 22.260824314 -13.478258389 -15.792972825 Oh 21.599232039 -17.252497174 -18.869315222 Hh 20.631876540 -17.189994698 -19.282619829 Oh 23.919294950 -16.023292725 -16.949124002 Hh 24.220204151 -15.351642401 -16.305315125 Oh 21.137273470 -18.969313184 15.649767875 Hh 20.593268513 -19.052516897 14.843303636 Oh 12.345591972 0.203866586 -16.513321958 Hh 12.040470573 -0.507726550 -15.888593590 Oh 14.102095376 -2.504242056 -17.407684279 Hh 14.685445380 -2.428286227 -16.620273939 Oh 11.162748900 -13.190313922 -8.846331238 Hh 11.303073310 -13.974227864 -8.336586229 Oh 12.617667756 -18.293349887 -5.187988042 Hh -13.015156416 18.837297240 -4.636638473 Oh 7.370034841 -3.062807414 -6.554839145 Hh 7.260959698 -3.187075719 -7.490327018 Oh 6.834274449 -7.652385584 -6.576969344 Hh 6.026925192 -7.658755358 -7.059714233 Oh 20.063315371 -17.139511513 -9.061927696 Hh 20.144468857 -18.110372452 -9.266320675 Oh 20.826874950 -18.297356436 -6.634051205 Hh 20.282866753 -18.380560149 -7.440515444 Oh 13.834560724 -7.639381570 -7.929838718 Hh 14.412706613 -6.815036298 -7.919587934 Oh 16.067858711 2.119400968 4.821807239 Hh 16.455588319 2.922819738 4.330277863 Oh 18.609025111 1.223944101 6.793098034 Hh 19.482165100 1.380081661 6.393852331 Oh 12.282366157 7.836351166 3.672338231 Hh 11.438114032 8.166716373 3.619453018 Oh 14.264933504 7.542401684 6.337262785 Hh 15.168212679 7.640558041 6.083438777 Oh 14.806090310 1.102426563 14.265475535 Hh 15.022620921 1.852056593 14.919178601 Oh 10.792668085 6.965835414 13.535910808 Hh 11.397775041 7.614711198 13.929107696 Oh 6.282114795 10.060469331 4.282840043 Hh 5.783827341 10.313389360 5.047609242 Oh 8.561123367 10.916621368 14.212111313 Hh 9.112933964 11.675065017 14.020438674 Oh 24.233422691 0.575067491 4.303935050 Hh 24.822869301 1.330418665 4.032810848 Oh 19.640209503 2.139523465 4.421031369 Hh 19.633896042 2.105530598 3.437437725 Oh 19.506471881 4.218158056 13.754445186 Hh 18.610128006 3.843258600 13.825716346 Oh 14.821959549 14.705104798 4.169120735 Hh 15.312215259 15.307746515 3.563193456 Oh 15.447388987 11.007389953 13.264917002 Hh 15.669025236 11.875888214 13.600481170 Oh 15.757461687 2.791355536 -17.462014501 Hh 16.145188092 3.594774227 -17.953541216 Oh 18.298624847 1.895898669 -15.490723706 Hh 19.171768112 2.052036150 -15.889966748 Oh 11.971965930 8.508305654 -18.611480848 Hh 11.127717008 8.838670941 -18.664368722 Oh 13.954531708 8.214358513 -15.946558956 Hh 14.857810920 8.312514790 -16.200380303 Oh 9.489767814 6.737533028 16.196133093 Hh 10.121276569 6.801975551 16.954044485 Oh 5.971716275 10.732426080 -18.000979036 Hh 5.473430354 10.985343848 -17.236209837 Oh 5.890426834 12.168430336 17.345240183 Hh 5.354101705 11.399847939 17.693652427 Oh 11.370976057 9.295901314 15.614539452 Hh 12.059599609 8.897194287 15.019828958 Oh 3.982991080 17.829763154 14.966616422 Hh 30.178480865 -19.298423125 14.734313207 Oh 7.240302508 9.364421639 16.679008379 Hh 7.666986430 8.805438636 17.370659574 Oh 23.923025666 1.247022059 -17.979886690 Hh 24.512472276 2.002373233 -18.251010893 Oh 19.329809239 2.811478033 -17.862790371 Hh 19.323495742 2.777485246 -18.846386676 Oh 18.476338500 5.340658174 16.252389994 Hh 18.875315545 5.813398351 16.980145133 Oh 21.778506094 2.079065017 15.053245131 Hh 22.365552243 2.442890609 14.453116518 Oh 14.511562524 15.377059366 -18.114701006 Hh 15.001816665 15.979703423 -18.720630946 Oh 14.682365338 9.864577112 15.767079747 Hh 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12.547842783 -8.683340570 Oh 14.371968313 10.536531680 -6.516741993 Hh 14.200921143 11.044428361 -7.363373766 Oh 28.927262977 -16.662658205 4.821807239 Hh 29.314990879 -15.859241695 4.330277863 Oh 31.468432442 -17.558119593 6.793098034 Hh 32.341570899 -17.401979772 6.393852331 Oh 25.141767184 -10.945708007 3.672338231 Hh 24.297519831 -10.615345060 3.619453018 Oh 27.124337770 -11.239657489 6.337262785 Hh 28.027616945 -11.141501131 6.083438777 Oh 23.652075417 -11.816228279 13.535910808 Hh 24.257179307 -11.167347975 13.929107696 Oh 27.665496109 -17.679634871 14.265475535 Hh 27.882023481 -16.930004840 14.919178601 Oh 19.141520594 -8.721592102 4.282840043 Hh 18.643234673 -8.468674334 5.047609242 Oh 21.420527633 -7.865437805 14.212111313 Hh 21.972338230 -7.106994156 14.020438674 Oh 32.499612062 -16.642537969 4.421031369 Hh 32.493300135 -16.676533096 3.437437725 Oh 32.365874441 -14.563903378 13.754445186 Hh 31.469535338 -14.938805093 13.825716346 Oh 27.681363815 -4.076954375 4.169120735 Hh 28.171621058 -3.474314919 3.563193456 Oh 28.306794786 -7.774671481 13.264917002 Hh 28.528431035 -6.906173219 13.600481170 Oh 28.616867486 -15.990705897 -17.462014501 Hh 29.004595424 -15.187289467 -17.953541216 Oh 31.158030646 -16.886162764 -15.490723706 Hh 32.031172378 -16.730023023 -15.889966748 Oh 24.831371729 -10.273755779 -18.611480848 Hh 23.987118035 -9.943388231 -18.664368722 Oh 26.813939040 -10.567705181 -15.946558956 Hh 27.717218252 -10.469548904 -16.200380303 Oh 22.349172080 -12.044526145 16.196133093 Hh 22.980683901 -11.980088143 16.954044485 Oh 18.831122074 -8.049635354 -18.000979036 Hh 18.332832914 -7.796717585 -17.236209837 Oh 18.749832633 -6.613631098 17.345240183 Hh 18.213507504 -7.382213495 17.693652427 Oh 16.842395346 -0.952296019 14.966616422 Hh 17.319076599 -0.516363953 14.734313207 Oh 20.099708307 -9.417639794 16.679008379 Hh 20.526392229 -9.976622797 17.370659574 Oh 24.230381856 -9.486160119 15.614539452 Hh 24.919003875 -9.884864886 15.019828958 Oh 32.189213505 -15.970581140 -17.862790371 Hh 32.182901540 -16.004576187 -18.846386676 Oh 31.335744299 -13.441403260 16.252389994 Hh 31.734716572 -12.968660821 16.980145133 Oh 34.637911893 -16.702996416 15.053245131 Hh 35.224958042 -16.339170825 14.453116518 Oh 27.370965084 -3.405002067 -18.114701006 Hh 27.861222464 -2.802358010 -18.720630946 Oh 27.541769604 -8.917482061 15.767079747 Hh 27.370723966 -8.409587640 14.920447974 Oh 23.341676860 -11.144271451 -8.747910933 Hh 23.946783816 -10.495395667 -8.354714044 Oh 27.355094350 -17.007678122 -8.018343545 Hh 27.571624887 -16.258047932 -7.364645800 Oh 22.038773349 -11.372573837 -6.087688648 Hh 22.670282068 -11.308131234 -5.329779916 Oh 21.110128902 -7.193485497 -8.071710428 Hh 21.661942739 -6.435041848 -8.263383067 Oh 18.439430874 -5.941674349 -4.938578896 Hh 17.903112012 -6.710261187 -4.590169314 Oh 16.531996579 -0.280343631 -7.317207979 Hh 17.008678845 0.155591666 -7.549505872 Oh 19.789309786 -8.745683045 -5.604810700 Hh 20.215993708 -9.304666049 -4.913159506 Oh 23.919983336 -8.814203370 -6.669279628 Hh 24.608608421 -9.212912658 -7.263990122 Oh 32.055478950 -13.891951070 -8.529376555 Hh 31.159136781 -14.266848265 -8.458105394 Oh 31.025342503 -12.769446431 -6.031431746 Hh 31.424321043 -12.296708434 -5.303679268 Oh 34.327510096 -16.031039587 -7.230576609 Hh 34.914559485 -15.667213996 -7.830705223 Oh 27.996396092 -7.102719253 -9.018902077 Hh 28.218029239 -6.234216390 -8.683340570 Oh 27.231370873 -8.245529753 -6.516741993 Hh 27.060325409 -7.737630811 -7.363373766 Oh -28.500625521 6.694047664 4.533654280 Hh -28.964790492 6.630525079 5.400122332 Oh -26.722515911 4.650039033 2.606160840 Hh -27.451776982 4.857754738 1.904429175 Oh -28.192537573 8.196975688 2.244631743 Hh -28.239484307 9.099952406 1.840673127 Oh -24.498454351 1.383917815 3.021636952 Hh -24.841741082 0.670938268 3.535243303 Oh -28.347753938 4.919790763 13.437487842 Hh -28.207426288 4.135876821 13.947232851 Oh -34.619451410 17.095570794 3.163726876 Hh -35.326039915 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-25.152139639 1.342895097 -18.748578438 Oh -26.892835007 -0.183245363 17.095836360 Hh -26.806842797 -0.616720942 17.647180607 Oh -34.929848471 17.767525443 -19.120097525 Hh -35.636438472 18.353518999 -18.852502020 Oh -29.494681483 10.894433242 -15.971137421 Hh -29.773732642 10.021091491 -15.635650426 Oh -32.140467750 15.047301631 15.728985256 Hh -32.249541396 14.923031146 14.793494722 Oh -32.676223370 10.457721201 15.706855058 Hh -33.483572663 10.451351507 15.224107507 Oh -15.901603169 2.758768708 -16.949124002 Hh -15.600692435 3.430416771 -16.305315125 Oh -18.219158922 4.561393166 -15.799780069 Hh -17.560077044 5.303803044 -15.792972825 Oh -18.221664547 1.529561998 -18.869315222 Hh -19.189026351 1.592068995 -19.282619829 Oh -18.683624649 -0.187251751 15.649767875 Hh -19.227629606 -0.270455464 14.843303636 Oh -27.475309386 18.985928020 -16.513321958 Hh -27.780430785 18.274334883 -15.888593590 Oh -25.718802743 16.277819378 -17.407684279 Hh -25.135457511 16.353777467 -16.620273939 Oh 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-19.175258029 Oh -3.317394928 17.074605189 -17.073038211 Hh -4.115616106 17.047342898 -17.702125557 Oh 2.694170056 14.365406058 -15.953158630 Hh 2.685197923 13.379680665 -15.822713938 Oh 4.542022024 1.629477246 -8.759204892 Hh 5.493039825 1.389346648 -8.731816243 Oh 1.719852557 5.798415368 -8.769327940 Hh 0.803011723 6.320810399 -8.878547229 Oh -6.961428606 18.102961597 -8.242519580 Hh -7.473566072 18.816989809 -7.816563824 Oh -7.449998322 16.509844369 -4.057458503 Hh -6.945428721 15.530072908 -3.946003841 Oh 11.249185589 1.372363675 -8.438945049 Hh 12.243766844 1.256189249 -8.167267325 Oh 2.261470117 13.776212185 -7.662120799 Hh 2.744573215 14.098182929 -6.872065267 Oh 4.470059320 11.644490987 -7.905473146 Hh 3.972965797 12.466642622 -7.895041403 Oh 8.458306945 -11.911119284 2.722309786 Hh 9.017961144 -12.738618994 2.646080886 Oh 9.766956444 -14.530284055 2.367114248 Hh 8.930363561 -15.375222984 2.645399629 Oh 9.385328247 -11.004854712 6.313621048 Hh 8.419999599 -11.006192536 6.258034758 Oh 13.135795221 -18.936303054 4.261497548 Hh 12.906257009 -17.963817653 4.197893186 Oh 17.711829620 -17.824541016 13.524616849 Hh 18.662842612 -18.064669274 13.552002836 Oh 14.889656876 -13.655602814 13.514491139 Hh 13.972819355 -13.133207943 13.405277173 Oh 6.208377420 -1.351054325 14.041299499 Hh 5.696239991 -0.637026193 14.467257917 Oh 19.207559261 -14.616269385 6.562085481 Hh 20.209600736 -14.469049768 6.442210913 Oh 16.239394042 -13.860699163 2.486113296 Hh 16.190406092 -12.764131779 2.282470763 Oh 24.418986880 -18.081650066 13.844876691 Hh 25.413569667 -18.197826753 14.116554415 Oh 8.393785938 -1.422090139 3.087194604 Hh 8.607683612 -0.435958979 3.108561050 Oh 9.852409391 -2.379412993 5.210780868 Hh 9.054186717 -2.406673104 4.581696184 Oh 15.863972879 -5.088609944 6.330663110 Hh 15.854999214 -6.074333076 6.461107803 Oh 17.653695625 -7.744366603 6.879750694 Hh 17.748576750 -6.713065750 6.646989760 Oh 15.431272903 -5.677803736 14.621698280 Hh 15.914379241 -5.355832992 15.411753813 Oh 17.639862143 -7.809525015 14.378348594 Hh 17.142768620 -6.987373379 14.388780337 Oh 8.147905111 -11.239162375 -19.561514615 Hh 8.707559347 -12.066662165 -19.637740854 Oh 9.456556230 -13.858327146 -19.916710154 Hh 8.619965003 -14.703266156 -19.638422111 Oh 9.074929689 -10.332897883 -15.970200693 Hh 8.109601041 -10.334235707 -16.025786982 Oh 12.825393387 -18.264346145 -18.022326854 Hh 12.595855213 -17.291860824 -18.085928554 Oh 5.719806035 -2.944173893 18.226363238 Hh 6.224372533 -3.923940753 18.337815238 Oh 18.897160740 -13.944312636 -15.721733598 Hh 19.899205281 -13.797097541 -15.841608167 Oh 15.928998550 -13.188746855 -19.797708445 Hh 15.880010601 -12.092179472 -20.001350977 Oh 8.083384141 -0.750133311 -19.196627136 Hh 8.297288157 0.235993248 -19.175258029 Oh 9.542010871 -1.707456245 -17.073038211 Hh 8.743787986 -1.734720796 -17.702125557 Oh 15.553574322 -4.416653115 -15.953158630 Hh 15.544600483 -5.402380769 -15.822713938 Oh 17.343293828 -7.072409774 -15.404071046 Hh 17.438174953 -6.041108921 -15.636831981 Oh 17.401427823 -17.152584187 -8.759204892 Hh 18.352444091 -17.392712525 -8.731816243 Oh 14.579258356 -12.983646065 -8.769327940 Hh 13.662417522 -12.461251034 -8.878547229 Oh 5.897978726 -0.679102097 -8.242519580 Hh 5.385841260 0.034926115 -7.816563824 Oh 5.409407477 -2.272217064 -4.057458503 Hh 5.913977078 -3.251988525 -3.946003841 Oh 24.108588149 -17.409697759 -8.438945049 Hh 25.103171110 -17.525869924 -8.167267325 Oh 15.120874383 -5.005846988 -7.662120799 Hh 15.603980547 -4.683880765 -6.872065267 Oh 17.329466652 -7.137572707 -7.905473146 Hh 16.832370063 -6.315416551 -7.895041403 Oh 16.315310371 5.211378712 5.186577627 Hh 16.718262746 5.934297318 5.608711959 Oh 10.087500997 8.170528597 6.774901029 Hh 9.263126294 8.638586756 6.993430085 Oh 11.279553791 4.292598859 3.738079504 Hh 10.989865465 3.451438576 4.270904745 Oh 13.842846448 1.009123264 7.306643178 Hh 13.357333716 0.211077070 6.737056687 Oh 18.669810558 0.500883335 13.669759123 Hh 19.631422429 0.047514837 13.740633771 Oh 8.157062081 10.382280122 7.083409193 Hh 7.541078106 10.684502981 6.381709462 Oh 11.698364132 11.148241882 13.762718729 Hh 11.501451347 10.501706508 14.544859975 Oh 10.066729853 13.569305583 13.729949217 Hh 10.682187533 12.768058678 13.852311970 Oh 17.219916875 7.866722463 6.434041154 Hh 17.580954993 8.648150622 6.030683960 Oh 25.616109186 1.188042537 6.591004296 Hh 24.899922488 0.962461878 5.916935380 Oh 11.857333308 14.282611043 2.907811197 Hh 12.537548687 13.580711121 3.055963242 Oh 9.354184006 18.411957738 1.612699618 Hh 8.451106498 18.854960907 1.631519335 Oh 16.004913347 5.883333280 -17.097244113 Hh 16.407862483 6.606251887 -16.675109781 Oh 9.777103973 8.842483165 -15.508920712 Hh 8.952727737 9.310543585 -15.290391656 Oh 10.969153565 4.964553347 -18.545739576 Hh 10.679466907 4.123395404 -18.012916996 Oh 13.532446184 1.681077832 -14.977178562 Hh 13.046933415 0.883031719 -15.546767715 Oh 15.483532342 3.126537929 15.991258444 Hh 15.746551336 3.910185632 15.407224520 Oh 11.348300786 7.127516458 18.858832917 Hh 11.428639225 8.085248471 18.748932372 Oh 11.373629126 3.363933620 18.437071147 Hh 11.998643252 3.955835369 17.927501775 Oh 7.846665056 11.054234691 -15.200412547 Hh 7.230677842 11.356457549 -15.902112278 Oh 8.879812385 13.454018807 17.597057677 Hh 9.057826440 14.413031392 17.458432581 Oh 7.415509705 12.129506934 19.437233167 Hh 6.819239062 12.199289941 18.414076072 Oh 16.909519813 8.538677111 -15.849783247 Hh 17.270558006 9.320105110 -16.253135119 Oh 25.305710628 1.859999366 -15.692817444 Hh 24.589523968 1.634418627 -16.366883700 Oh 21.437871333 3.153936886 18.168312715 Hh 22.436324852 3.003955180 18.083309974 Oh 15.658803253 6.303176925 15.852494968 Hh 16.286417772 5.636729650 16.222010203 Oh 17.237307361 3.768408854 18.002205831 Hh 17.796380314 4.382802588 17.239113161 Oh 11.546936283 14.954565611 -19.376010543 Hh 12.227151663 14.252665690 -19.227858498 Oh 9.043783742 19.083912306 -20.671122122 Hh 8.140709474 19.526915475 -20.652302406 Oh 14.631126643 13.354884915 17.749832154 Hh 13.704436008 13.444350577 17.665470753 Oh 20.136124099 9.618909692 17.901677888 Hh -33.583933633 10.076401762 17.244949083 Oh 18.359413497 1.172837984 -8.614065279 Hh 19.321020633 0.719471666 -8.543187970 Oh 15.173135355 3.798492417 -6.292560635 Hh 15.436151110 4.582140120 -6.876594559 Oh 11.037900559 7.799470947 -3.424986162 Hh 11.118242238 8.757202960 -3.534886707 Oh 11.063232138 4.035888108 -3.846747932 Hh 11.688246265 4.627789857 -4.356317304 Oh 11.387967144 11.820196370 -8.521100350 Hh 11.191051120 11.173660996 -7.738959105 Oh 9.756332792 14.241260231 -8.553875184 Hh 10.371790509 13.440013246 -8.431509771 Oh 8.569412121 14.125973375 -4.686764064 Hh 8.747429415 15.084985960 -4.825389159 Oh 7.105109442 12.801461502 -2.846588573 Hh 6.508842038 12.871244509 -3.869745668 Oh 21.127474309 3.825891454 -4.115509025 Hh 22.125924588 3.675909748 -4.200511767 Oh 15.348406265 6.975131413 -6.431324111 Hh 15.976017508 6.308684218 -6.061811537 Oh 16.926908840 4.440365602 -4.281613249 Hh 17.485983253 5.054757237 -5.044711240 Oh 14.320729656 14.026839403 -4.533986925 Hh 13.394038984 14.116305145 -4.618350988 Oh 19.825727038 10.290864341 -4.382146514 Hh -33.894338668 10.748358591 -5.038872657 Oh 29.174714637 -13.570680461 5.186577627 Hh 29.577667012 -12.847761854 5.608711959 Oh 22.946906796 -10.611532837 6.774901029 Hh 22.122530560 -10.143472416 6.993430085 Oh 24.138959590 -14.489462575 3.738079504 Hh 23.849269731 -15.330620597 4.270904745 Oh 26.702249008 -17.772938169 7.306643178 Hh 26.216739515 -18.570984363 6.737056687 Oh 31.529216357 -18.281178098 13.669759123 Hh 32.490826695 -18.734544336 13.740633771 Oh 21.016466347 -8.399779050 7.083409193 Hh 20.400485438 -8.097560713 6.381709462 Oh 24.557769931 -7.633819551 13.762718729 Hh 24.360857146 -8.280354925 14.544859975 Oh 22.926134119 -5.212753590 13.729949217 Hh 23.541591799 -6.014000495 13.852311970 Oh 30.079324207 -10.915341231 6.434041154 Hh 30.440360792 -10.133910811 6.030683960 Oh 38.475514985 -17.594018896 6.591004296 Hh 37.759326754 -17.819597294 5.916935380 Oh 25.621568526 -1.221335645 3.651730216 Hh 24.751181656 -0.305445605 3.899585244 Oh 24.716740640 -4.499452651 2.907811197 Hh 25.396956019 -5.201352572 3.055963242 Oh 22.213589805 -0.370103696 1.612699618 Hh 21.310511642 -0.288328228 1.631519335 Oh 28.864319146 -12.898728153 -17.097244113 Hh 29.267268281 -12.175809547 -16.675109781 Oh 22.636511304 -9.939580529 -15.508920712 Hh 21.812131830 -9.471520109 -15.290391656 Oh 23.828560897 -13.817510347 -18.545739576 Hh 23.538874239 -14.658668290 -18.012916996 Oh 26.391850450 -17.100981340 -14.977178562 Hh 25.906337681 -17.899027454 -15.546767715 Oh 28.342938141 -15.655523504 15.991258444 Hh 28.605958668 -14.871878062 15.407224520 Oh 24.207706585 -11.654544975 18.858832917 Hh 24.288043491 -10.696810701 18.748932372 Oh 24.233034925 -15.418127813 18.437071147 Hh 24.858050584 -14.826228325 17.927501775 Oh 20.706070855 -7.727826743 -15.200412547 Hh 20.090083641 -7.425603884 -15.902112278 Oh 21.739219717 -5.328044887 17.597057677 Hh 21.917232239 -4.369030042 17.458432581 Oh 20.274915504 -6.652554499 19.437233167 Hh 19.678644861 -6.582771492 18.414076072 Oh 29.768925612 -10.243384322 -15.849783247 Hh 30.129962272 -9.461954062 -16.253135119 Oh 38.165116427 -16.922062067 -15.692817444 Hh 37.448931300 -17.147645067 -16.366883700 Oh 34.297277132 -15.628124548 18.168312715 Hh 35.295727412 -15.778106253 18.083309974 Oh 28.518210585 -12.478886769 15.852494968 Hh 29.145820331 -13.145331784 16.222010203 Oh 30.096711627 -15.013650319 18.002205831 Hh 30.655786113 -14.399258845 17.239113161 Oh 25.311170006 -0.549378897 -18.632088863 Hh 24.440780663 0.366510013 -18.384233835 Oh 24.406342082 -3.827495822 -19.376010543 Hh 25.086557462 -4.529395744 -19.227858498 Oh 21.903188008 0.301853133 -20.671122122 Hh 21.000114618 0.383626340 -20.652302406 Oh 27.490533975 -5.427178779 17.749832154 Hh 26.563843340 -5.337713117 17.665470753 Oh 32.995529898 -9.163151741 17.901677888 Hh -20.724531073 -8.705659671 17.244949083 Oh 31.218817763 -17.609221189 -8.614065279 Hh 32.180427965 -18.062592028 -8.543187970 Oh 28.032542687 -14.983571277 -6.292560635 Hh 28.295556909 -14.199921314 -6.876594559 Oh 23.897307891 -10.982592747 -3.424986162 Hh 23.977648037 -10.024858474 -3.534886707 Oh 23.922639470 -14.746175585 -3.846747932 Hh 24.547648824 -14.154271577 -4.356317304 Oh 24.247371237 -6.961867323 -8.521100350 Hh 24.050455386 -7.608398177 -7.738959105 Oh 22.615738591 -4.540801202 -8.553875184 Hh 23.231196308 -5.342048187 -8.431509771 Oh 21.428817920 -4.656088059 -4.686764064 Hh 21.606833681 -3.697073213 -4.825389159 Oh 19.964516773 -5.980602192 -2.846588573 Hh 19.368243064 -5.910814664 -3.869745668 Oh 33.986878575 -14.956167719 -4.115509025 Hh 34.985331920 -15.106153946 -4.200511767 Oh 28.207812064 -11.806930020 -6.431324111 Hh 28.835424840 -12.473379476 -6.061811537 Oh 29.786316172 -14.341698091 -4.281613249 Hh 30.345390585 -13.727306457 -5.044711240 Oh 27.180135455 -4.755222030 -4.533986925 Hh 26.253444783 -4.665756288 -4.618350988 Oh 32.685131304 -8.491194832 -4.382146514 Hh -21.034929630 -8.033702842 -5.038872657 Oh -31.362595946 6.870944410 2.722309786 Hh -30.802936975 6.043442439 2.646080886 Oh -30.435569872 7.777206722 6.313621048 Hh -31.400898520 7.775868897 6.258034758 Oh -26.685106137 -0.154241620 4.261497548 Hh -26.914644349 0.818243780 4.197893186 Oh -22.109073271 0.957522678 13.524616849 Hh -21.158055507 0.717392160 13.552002836 Oh -24.931246015 5.126460880 13.514491139 Hh -25.848082003 5.648853490 13.405277173 Oh -33.612522405 17.431004848 14.041299499 Hh -34.124656595 18.145032980 14.467257917 Oh -20.613342097 4.165792048 6.562085481 Hh -19.611295850 4.313009404 6.442210913 Oh -23.581504077 4.921362270 2.486113296 Hh -23.630490494 6.017927394 2.282470763 Oh -15.401909706 0.700409106 13.844876691 Hh -14.407331691 0.584234680 14.116554415 Oh -22.167205733 11.037694831 6.879750694 Hh -22.072322902 12.068997944 6.646989760 Oh -31.427112181 17.359971294 3.087194604 Hh -31.213214507 18.346102454 3.108561050 Oh -29.968491967 16.402648440 5.210780868 Hh -30.766714641 16.375388329 4.581696184 Oh -23.956925240 13.693451490 6.330663110 Hh -23.965900611 12.707726097 6.461107803 Oh -24.389625215 13.104257697 14.621698280 Hh -23.906517345 13.426226181 15.411753813 Oh -22.181037682 10.972534158 14.378348594 Hh -22.678129499 11.794688054 14.388780337 Oh -31.672993008 7.542899058 -19.561514615 Hh -31.113342011 6.715399268 -19.637740854 Oh -30.745966897 8.449161290 -15.970200693 Hh -31.711297078 8.447825726 -16.025786982 Oh -26.995503965 0.517714158 -18.022326854 Hh -27.225041373 1.490198348 -18.085928554 Oh -34.101095323 15.837887540 18.226363238 Hh -33.596524053 14.858118420 18.337815238 Oh -20.923739085 4.837746536 -15.721733598 Hh -19.921694370 4.984966153 -15.841608167 Oh -23.891901101 5.593316838 -19.797708445 Hh -23.940889051 6.689884222 -20.001350977 Oh -22.477602758 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-2.598582151 17.510447595 Hw -6.100559587 -2.350688728 17.198956272 Hw -4.483431948 -2.288751529 16.778897644 Ow -1.256390577 -14.168385850 -8.384455157 Hw -0.480876580 -13.468291424 -8.342855919 Hw -0.933358185 -14.859199253 -7.747442879 Ow -1.483819119 -12.202281938 -5.935097790 Hw -1.573266586 -11.821898683 -5.093841558 Hw -0.528489908 -11.971307887 -6.072158124 Ow -1.337231113 -17.177898461 -5.451996305 Hw -2.335696186 -16.878998175 -5.249375658 Hw -0.854818880 -16.325801212 -5.321796439 Ow -10.416686808 -3.802272813 -5.657054574 Hw -10.965365675 -4.507254278 -5.194901733 Hw -9.690583858 -3.757458236 -4.974323584 Ow -7.056677971 -4.056673619 -7.376168619 Hw -6.291453076 -3.623393354 -7.910885944 Hw -6.548347611 -4.146097959 -6.535588321 Ow 0.327017559 -9.859504901 -4.334250974 Hw 0.609080126 -10.297495897 -5.212289746 Hw 1.262573066 -9.602470313 -4.176364410 Ow 4.447360059 -16.364655979 -6.162419315 Hw 4.270311075 -16.711293497 -7.085101690 Hw 3.640949105 -16.559426567 -5.559411327 Ow 5.883616368 -18.691384157 -6.229879696 Hw -20.258637493 18.436986929 -5.746128888 Hw 5.210740243 -17.936308251 -6.211592211 Ow -1.530321844 -4.390763656 -8.213140384 Hw -2.425416368 -4.119781567 -8.512153533 Hw -1.760677342 -5.336143997 -8.059612799 Ow 2.606225507 -6.027529932 -6.201256270 Hw 1.983584784 -5.960227407 -5.451394883 Hw 2.333294108 -5.317867502 -6.856917950 Ow -2.333528205 -6.017568753 -5.532624101 Hw -3.188862202 -6.193705724 -5.091606184 Hw -2.647650268 -6.065610334 -6.479134494 Ow -3.539708276 -1.147142874 -7.146579786 Hw -4.107651503 -1.788187147 -7.682047558 Hw -3.196481200 -1.738515565 -6.502212065 Ow -5.413198004 -1.926625322 -4.773374145 Hw -6.410958108 -1.678731979 -5.084862807 Hw -4.793827403 -1.616799301 -5.504921435 temperature 300.000 ensemble NVT 0.500000 integrator leabfrog verlet timestep 0.0001 ps tscale 1.0000 0.0002 ps equilibriate 1.0000 ps production 9.0000 ps sample 0.1000 ps write_MD 0.1000 ps species 9 Ca 1.445466 Cw 1.715529 Si 1.726348543 O -1.182715521 Ob -1.010228 Ow -0.82 Hw 0.41 Oh -0.93 Hh 0.425 lennard 12 6 inter Ow core Ow core 27288.278 27.119910 0.000 11.500 lennard 12 6 inter O core Ca core 7193.0350 1.0419000 0.000 11.500 lennard 12 6 inter Ca core Ob core 7193.0350 1.0419000 0.000 11.500 lennard 12 6 inter Ca core Ow core 7248.3220 1.0499160 0.000 11.500 lennard 12 6 inter Cw core Ob core 12069.734 1.7483000 0.000 11.500 lennard 12 6 inter O core Cw core 12069.734 1.7483000 0.000 11.500 lennard 12 6 inter Cw core Ow core 6651.5855 0.83443800 0.000 11.500 lennard 12 6 inter O core Si core 146.01800 0.11920800 0.000 11.500 lennard 12 6 inter Si core Ob core 146.01800 0.11920800 0.000 11.500 lennard 12 6 inter Si core Ow core 121.32080 0.10608800 0.000 11.500 lennard 12 6 inter O core Ob core 37601.319 90.054720 0.000 11.500 lennard 12 6 inter O core O core 37601.319 90.054720 0.000 11.500 lennard 12 6 inter Ob core Ob core 37601.319 90.054720 0.000 11.500 lennard 12 6 inter Ow core Ob core 30487.873 5.2707250 0.000 11.500 lennard 12 6 inter O core Ow core 30487.873 5.2707250 0.000 11.500 harmonic intra bond Ow core Hw core 48.0546 1.00000 0.00000 lennard 12 6 inter Ca core Oh core 7154.1668 1.0343168 0.000 11.500 lennard 12 6 inter Cw core Oh core 10670.758 1.3815879 0.000 11.500 lennard 12 6 inter Si core Oh core 147.99771 0.12306944 0.000 11.500 lennard 12 6 inter Oh core Oh core 30014.009 17.861604 0.000 11.500 lennard 12 6 inter O core Oh core 40364.984 17.759796 0.000 11.500 lennard 12 6 inter Ow core Oh core 51961.097 88.264670 0.000 11.500 harmonic intra bond Oh core Hh core 48.0546 1.00000 0.00000 lennard 12 6 inter Ob core Oh core 40364.984 17.759796 0.000 11.500 three bond intra regular Ow core Hw core Hw core 3.9691 109.47 cutp 11.00000 1.00000 cutd 3.6000 accuracy 5 #switch_mic rfo gnorm 0.005 dump tob.restart output xyz CSH.xyz output cif Tobermorite341.cif