# # Keywords: # md molecule nosym stress_out # # Options: # name Tobermorite14A 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 14 Si covalent Si 0.0 covalent O 0.0 vdw O 1.36 ionic O 1.26 end cell 13.42710896 7.29934487 27.944009696 89.96383958 85.70738524 122.41036839 1 1 0 0 0 0 fractional 1 Ca core 0.864149591 0.106382531 0.755162874 2.0000000 1.0000 0.0000 Ca core 0.980430183 0.709044525 0.176441381 2.0000000 1.0000 0.0000 Ca core 0.153058944 0.129305779 0.257086985 2.0000000 1.0000 0.0000 Ca core 0.083914741 0.572082330 0.673630382 2.0000000 1.0000 0.0000 Ca core 0.366595826 0.102129166 0.750926398 2.0000000 1.0000 0.0000 Ca core 0.482562986 0.707620539 0.176571895 2.0000000 1.0000 0.0000 Ca core 0.652567204 0.128093822 0.258995691 2.0000000 1.0000 0.0000 Ca core 0.580643780 0.564270595 0.667271524 2.0000000 1.0000 0.0000 Ca core 0.601180763 0.082579674 0.671770864 2.0000000 1.0000 0.0000 Ca core 0.666744711 0.641963904 0.265795768 2.0000000 1.0000 0.0000 Ca core 0.008462460 0.237639376 0.165168067 2.0000000 1.0000 0.0000 Ca core 0.882944277 0.621939799 0.761519402 2.0000000 1.0000 0.0000 Ca core 0.105193258 0.096831674 0.671644540 2.0000000 1.0000 0.0000 Ca core 0.167156114 0.645050748 0.262736581 2.0000000 1.0000 0.0000 Ca core 0.502167177 0.229459296 0.173213962 2.0000000 1.0000 0.0000 Ca core 0.384325831 0.621474658 0.757427139 2.0000000 1.0000 0.0000 Ca core 0.822299849 0.068105309 0.462214014 2.0000000 1.0000 0.0000 Ca core 0.172228373 0.188223101 0.964345102 2.0000000 1.0000 0.0000 Ca core 0.306765802 0.526722513 0.466989599 2.0000000 1.0000 0.0000 Ca core 0.669135687 0.672682270 0.969275771 2.0000000 1.0000 0.0000 Si core 0.850285629 0.046117017 0.638915638 4.0000000 1.0000 0.0000 Si core 0.899322508 0.581982359 0.295597681 4.0000000 1.0000 0.0000 Si core 0.258628953 0.195369855 0.138837239 4.0000000 1.0000 0.0000 Si core 0.121681551 0.569258542 0.792301284 4.0000000 1.0000 0.0000 Si core 0.346203503 0.039629424 0.629261530 4.0000000 1.0000 0.0000 Si core 0.397452115 0.585553400 0.292328749 4.0000000 1.0000 0.0000 Si core 0.744601967 0.181066356 0.136925701 4.0000000 1.0000 0.0000 Si core 0.615579442 0.565579845 0.785741938 4.0000000 1.0000 0.0000 Si core 0.931672819 0.413044704 0.559678908 4.0000000 1.0000 0.0000 Si core 0.954103854 0.924600239 0.368100428 4.0000000 1.0000 0.0000 Si core 0.292460282 0.525549942 0.059684929 4.0000000 1.0000 0.0000 Si core 0.165074369 0.900857928 0.866819082 4.0000000 1.0000 0.0000 Si core 0.437550839 0.426662508 0.558339982 4.0000000 1.0000 0.0000 Si core 0.448726649 0.915889917 0.371170322 4.0000000 1.0000 0.0000 Si core 0.774236344 0.498712651 0.058281195 4.0000000 1.0000 0.0000 Si core 0.633971808 0.858849199 0.864965795 4.0000000 1.0000 0.0000 Si core 0.846932523 0.616087948 0.638453467 4.0000000 1.0000 0.0000 Si core 0.905652927 0.161657836 0.284822388 4.0000000 1.0000 0.0000 Si core 0.250722500 0.766123287 0.141828309 4.0000000 1.0000 0.0000 Si core 0.123645334 0.145630699 0.787511734 4.0000000 1.0000 0.0000 Si core 0.346328870 0.617994347 0.639117168 4.0000000 1.0000 0.0000 Si core 0.400297279 0.161932944 0.295099429 4.0000000 1.0000 0.0000 Si core 0.750762033 0.759771279 0.143506091 4.0000000 1.0000 0.0000 Si core 0.619762825 0.150036396 0.792014655 4.0000000 1.0000 0.0000 O core 0.877541457 0.180022848 0.588173645 0.8480000 1.0000 0.0000 O core 0.903135131 0.679422764 0.349032947 0.8480000 1.0000 0.0000 O core 0.258669578 0.299783249 0.087418001 0.8480000 1.0000 0.0000 O core 0.102762439 0.655920527 0.845314337 0.8480000 1.0000 0.0000 O core 0.386027058 0.175477276 0.576776160 0.8480000 1.0000 0.0000 O core 0.396765329 0.693948546 0.343004563 0.8480000 1.0000 0.0000 O core 0.722664192 0.257875303 0.084735247 0.8480000 1.0000 0.0000 O core 0.568497078 0.654314355 0.830336754 0.8480000 1.0000 0.0000 O core 0.869596127 0.851959858 0.619566299 0.8480000 1.0000 0.0000 O core 0.912796755 0.375830169 0.307951633 0.8480000 1.0000 0.0000 O core 0.263284135 0.986868551 0.118942548 0.8480000 1.0000 0.0000 O core 0.114455393 0.346406166 0.809357987 0.8480000 1.0000 0.0000 O core 0.360609881 0.836077780 0.614095476 0.8480000 1.0000 0.0000 O core 0.407377672 0.384247864 0.311950815 0.8480000 1.0000 0.0000 O core 0.730761613 0.949751548 0.123037266 0.8480000 1.0000 0.0000 O core 0.605741110 0.350782384 0.810548223 0.8480000 1.0000 0.0000 O core 0.948764347 0.187942390 0.674472101 0.8480000 1.0000 0.0000 O core 0.011193412 0.748943697 0.259734826 0.8480000 1.0000 0.0000 O core 0.373037733 0.349209897 0.165357886 0.8480000 1.0000 0.0000 O core 0.244976765 0.736175904 0.764015176 0.8480000 1.0000 0.0000 O core 0.436480442 0.175129821 0.667938891 0.8480000 1.0000 0.0000 O core 0.513768220 0.746108321 0.258011389 0.8480000 1.0000 0.0000 O core 0.872255064 0.354139861 0.152054184 0.8480000 1.0000 0.0000 O core 0.747128162 0.735466837 0.765197677 0.8480000 1.0000 0.0000 O core 0.719530191 0.945576753 0.661761739 0.8480000 1.0000 0.0000 O core 0.777094183 0.493823144 0.273900448 0.8480000 1.0000 0.0000 O core 0.137318271 0.108253803 0.171273777 0.8480000 1.0000 0.0000 O core 0.014265841 0.501678925 0.760547377 0.8480000 1.0000 0.0000 O core 0.211318224 0.943008844 0.647304013 0.8480000 1.0000 0.0000 O core 0.277684746 0.496340418 0.268927264 0.8480000 1.0000 0.0000 O core 0.635713335 0.117336291 0.175086565 0.8480000 1.0000 0.0000 O core 0.517665006 0.486623024 0.748625108 0.8480000 1.0000 0.0000 O core 0.910159057 0.926808919 0.420123401 0.8480000 1.0000 0.0000 O core 0.903014284 0.374757583 0.506954409 0.8480000 1.0000 0.0000 O core 0.135584223 0.899248920 0.921175507 0.8480000 1.0000 0.0000 O core 0.237898546 0.476931523 0.011024817 0.8480000 1.0000 0.0000 O core 0.406253961 0.856755770 0.424926443 0.8480000 1.0000 0.0000 O core 0.425651069 0.456510655 0.504882759 0.8480000 1.0000 0.0000 O core 0.593620726 0.785697907 0.917887008 0.8480000 1.0000 0.0000 O core 0.722877431 0.480297379 0.009968872 0.8480000 1.0000 0.0000 O core 0.872746929 0.537052406 0.586335019 0.8480000 1.0000 0.0000 O core 0.920861955 0.046955386 0.330815397 0.8480000 1.0000 0.0000 O core 0.230216564 0.621008034 0.094867461 0.8480000 1.0000 0.0000 O core 0.113444950 0.021515140 0.837717673 0.8480000 1.0000 0.0000 O core 0.366030863 0.504771303 0.592546278 0.8480000 1.0000 0.0000 O core 0.408474629 0.065637494 0.347219827 0.8480000 1.0000 0.0000 O core 0.740852858 0.633574333 0.094478164 0.8480000 1.0000 0.0000 O core 0.609174119 0.036608797 0.844422061 0.8480000 1.0000 0.0000 O core 0.713968349 0.455003727 0.658144192 0.8480000 1.0000 0.0000 O core 0.782057220 0.013911758 0.264138469 0.8480000 1.0000 0.0000 O core 0.132404845 0.631872969 0.176852405 0.8480000 1.0000 0.0000 O core 0.012648218 0.001908320 0.757506249 0.8480000 1.0000 0.0000 O core 0.216823525 0.466032888 0.663924297 0.8480000 1.0000 0.0000 O core 0.279599800 0.009674462 0.272679876 0.8480000 1.0000 0.0000 O core 0.638864987 0.607345400 0.180283244 0.8480000 1.0000 0.0000 O core 0.515189244 0.004519818 0.758967542 0.8480000 1.0000 0.0000 O core 0.944420888 0.667094973 0.674125063 0.8480000 1.0000 0.0000 O core 0.020400558 0.249067882 0.248345515 0.8480000 1.0000 0.0000 O core 0.368885817 0.837983188 0.165104402 0.8480000 1.0000 0.0000 O core 0.243708039 0.229153118 0.755689900 0.8480000 1.0000 0.0000 O core 0.448871129 0.691460392 0.673936398 0.8480000 1.0000 0.0000 O core 0.515908335 0.233216994 0.260129430 0.8480000 1.0000 0.0000 O core 0.876274090 0.859404874 0.162608120 0.8480000 1.0000 0.0000 O core 0.744838797 0.239127359 0.763789193 0.8480000 1.0000 0.0000 Ow core 0.607929789 0.150893999 0.591265725 -0.8200000 1.0000 0.0000 Hw core 0.680196104 0.302990034 0.582233957 0.4100000 1.0000 0.0000 Hw core 0.546341664 0.110723435 0.567429976 0.4100000 1.0000 0.0000 Ow core 0.637815540 0.714006321 0.344851691 -0.8200000 1.0000 0.0000 Hw core 0.642836768 0.660977251 0.377602554 0.4100000 1.0000 0.0000 Hw core 0.619666837 0.833583755 0.350571554 0.4100000 1.0000 0.0000 Ow core 0.009361026 0.329752701 0.085270706 -0.8200000 1.0000 0.0000 Hw core 0.949716272 0.376950379 0.089204572 0.4100000 1.0000 0.0000 Hw core 0.083174271 0.456553593 0.066501430 0.4100000 1.0000 0.0000 Ow core 0.868401606 0.571225852 0.843612448 -0.8200000 1.0000 0.0000 Hw core 0.799500621 0.518577349 0.869582450 0.4100000 1.0000 0.0000 Hw core 0.932260192 0.557547622 0.857960840 0.4100000 1.0000 0.0000 Ow core 0.094548424 0.024979459 0.590167637 -0.8200000 1.0000 0.0000 Hw core 0.135693597 0.940336973 0.592141060 0.4100000 1.0000 0.0000 Hw core 0.009309239 0.923622221 0.581451685 0.4100000 1.0000 0.0000 Ow core 0.134621354 0.682233771 0.343848087 -0.8200000 1.0000 0.0000 Hw core 0.146429287 0.634167058 0.376024641 0.4100000 1.0000 0.0000 Hw core 0.118542200 0.803652141 0.349951428 0.4100000 1.0000 0.0000 Ow core 0.502003322 0.174076580 0.091441486 -0.8200000 1.0000 0.0000 Hw core 0.416958280 0.080422791 0.082037749 0.4100000 1.0000 0.0000 Hw core 0.551841424 0.114386769 0.078291869 0.4100000 1.0000 0.0000 Ow core 0.346383441 0.526511589 0.837088427 -0.8200000 1.0000 0.0000 Hw core 0.276962675 0.483582353 0.862032590 0.4100000 1.0000 0.0000 Hw core 0.408487044 0.512153698 0.852769189 0.4100000 1.0000 0.0000 Ow core 0.344481870 0.347800804 0.406195720 -0.8200000 1.0000 0.0000 Hw core 0.361055405 0.227618575 0.400282012 0.4100000 1.0000 0.0000 Hw core 0.381783099 0.443480832 0.375374495 0.4100000 1.0000 0.0000 Ow core 0.326815662 0.771467906 0.524808483 -0.8200000 1.0000 0.0000 Hw core 0.348727136 0.929396989 0.525941961 0.4100000 1.0000 0.0000 Hw core 0.354416313 0.747921606 0.555829416 0.4100000 1.0000 0.0000 Ow core 0.663829990 0.439708886 0.908095820 -0.8200000 1.0000 0.0000 Hw core 0.650829026 0.296699715 0.921220128 0.4100000 1.0000 0.0000 Hw core 0.623005867 0.402641382 0.876900997 0.4100000 1.0000 0.0000 Ow core 0.672269228 0.879628385 0.033667258 -0.8200000 1.0000 0.0000 Hw core 0.696450628 0.037527890 0.038044903 0.4100000 1.0000 0.0000 Hw core 0.697480492 0.841335093 0.063693362 0.4100000 1.0000 0.0000 Ow core 0.874570612 0.319683694 0.399627241 -0.8200000 1.0000 0.0000 Hw core 0.872886672 0.457481188 0.395105652 0.4100000 1.0000 0.0000 Hw core 0.917277650 0.316549749 0.368270625 0.4100000 1.0000 0.0000 Ow core 0.827865829 0.862270583 0.524379457 -0.8200000 1.0000 0.0000 Hw core 0.840283122 0.737770531 0.530406641 0.4100000 1.0000 0.0000 Hw core 0.855621487 0.954058575 0.553717077 0.4100000 1.0000 0.0000 Ow core 0.119444621 0.324436221 0.902571960 -0.8200000 1.0000 0.0000 Hw core 0.103015749 0.440421916 0.892525736 0.4100000 1.0000 0.0000 Hw core 0.094084720 0.223457209 0.874554704 0.4100000 1.0000 0.0000 Ow core 0.261728592 0.070759226 0.014730086 -0.8200000 1.0000 0.0000 Hw core 0.256586369 0.094827820 0.050505123 0.4100000 1.0000 0.0000 Hw core 0.215077585 0.903427556 0.011558965 0.4100000 1.0000 0.0000 Ow core 0.015928069 0.030608706 0.022510973 -0.8200000 1.0000 0.0000 Hw core 0.003026806 0.124803516 0.046363873 0.4100000 1.0000 0.0000 Hw core 0.970734159 0.871452862 0.036682980 0.4100000 1.0000 0.0000 Ow core 0.511160484 0.219702386 0.472931396 -0.8200000 1.0000 0.0000 Hw core 0.465171139 0.295268981 0.475157464 0.4100000 1.0000 0.0000 Hw core 0.460148727 0.070874247 0.458878644 0.4100000 1.0000 0.0000 Ow core 0.834876100 0.011539803 0.942491885 -0.8200000 1.0000 0.0000 Hw core 0.858839854 0.167971469 0.950551335 0.4100000 1.0000 0.0000 Hw core 0.819411901 0.005093633 0.906640838 0.4100000 1.0000 0.0000 Ow core 0.022105458 0.775228525 0.466961465 -0.8200000 1.0000 0.0000 Hw core 0.968751635 0.821400873 0.454096682 0.4100000 1.0000 0.0000 Hw core 0.968500830 0.612316208 0.476192963 0.4100000 1.0000 0.0000 Ow core 0.501264958 0.365205637 0.002422654 -0.8200000 1.0000 0.0000 Hw core 0.536372616 0.319271408 0.027609155 0.4100000 1.0000 0.0000 Hw core 0.410823930 0.254649604 0.004434477 0.4100000 1.0000 0.0000 Ow core 0.702349034 0.205842024 0.481986727 -0.8200000 1.0000 0.0000 Hw core 0.631852179 0.225744793 0.478665184 0.4100000 1.0000 0.0000 Hw core 0.769490248 0.340771793 0.496456846 0.4100000 1.0000 0.0000 Ow core 0.112750859 0.657446277 0.995581547 -0.8200000 1.0000 0.0000 Hw core 0.160239192 0.584850485 0.997075288 0.4100000 1.0000 0.0000 Hw core 0.125904932 0.722631272 0.961678961 0.4100000 1.0000 0.0000 Ow core 0.184534241 0.643395806 0.440363746 -0.8200000 1.0000 0.0000 Hw core 0.119158369 0.668365329 0.453760544 0.4100000 1.0000 0.0000 Hw core 0.260737672 0.794322185 0.433456762 0.4100000 1.0000 0.0000 Ow core 0.872905878 0.418736917 0.948296465 -0.8200000 1.0000 0.0000 Hw core 0.953279458 0.558428351 0.951165104 0.4100000 1.0000 0.0000 Hw core 0.809575381 0.431820798 0.967821292 0.4100000 1.0000 0.0000 Ow core 0.622626813 0.782618982 0.452597263 -0.8200000 1.0000 0.0000 Hw core 0.575218906 0.854841372 0.450188092 0.4100000 1.0000 0.0000 Hw core 0.566577234 0.637240378 0.471657264 0.4100000 1.0000 0.0000 Ow core 0.151117954 0.193766873 0.498350573 -0.8200000 1.0000 0.0000 Hw core 0.106557196 0.044124306 0.483000557 0.4100000 1.0000 0.0000 Hw core 0.138033443 0.156895417 0.534644239 0.4100000 1.0000 0.0000 Ow core 0.359557956 0.493572471 0.940075732 -0.8200000 1.0000 0.0000 Hw core 0.447896301 0.590664911 0.928600572 0.4100000 1.0000 0.0000 Hw core 0.346450562 0.583452555 0.964862072 0.4100000 1.0000 0.0000 Oh core 0.578294761 0.573437894 0.570426375 0.9000000 1.0000 0.0000 Hh core 0.649311103 0.659527980 0.562786921 0.4000000 1.0000 0.0000 Oh core 0.596815752 0.045088068 0.361620304 0.9000000 1.0000 0.0000 Hh core 0.665125723 0.137976803 0.367618540 0.4000000 1.0000 0.0000 Oh core 0.920991595 0.620825040 0.050707475 0.9000000 1.0000 0.0000 Hh core 0.981827878 0.633508681 0.037713560 0.4000000 1.0000 0.0000 Oh core 0.780142841 0.952831295 0.855014777 0.9000000 1.0000 0.0000 Hh core 0.836254325 0.934801270 0.848731642 0.4000000 1.0000 0.0000 Oh core 0.074302312 0.561237256 0.566816862 0.9000000 1.0000 0.0000 Hh core 0.145715750 0.626998474 0.561376586 0.4000000 1.0000 0.0000 Oh core 0.101420883 0.046227784 0.360130839 0.9000000 1.0000 0.0000 Hh core 0.170314944 0.125063518 0.366904309 0.4000000 1.0000 0.0000 Oh core 0.436057898 0.692609526 0.055661059 0.9000000 1.0000 0.0000 Hh core 0.506143522 0.754158518 0.048327466 0.4000000 1.0000 0.0000 Oh core 0.309431659 0.030163391 0.853001409 0.9000000 1.0000 0.0000 Hh core 0.378707672 0.081067353 0.857457336 0.4000000 1.0000 0.0000 O shel 0.880212119 0.189014022 0.590062909 -2.8479999 1.0000 0.0000 O shel 0.907484476 0.692718461 0.346282176 -2.8479999 1.0000 0.0000 O shel 0.261818103 0.310413360 0.089466379 -2.8479999 1.0000 0.0000 O shel 0.109403385 0.669723058 0.843022004 -2.8479999 1.0000 0.0000 O shel 0.387453365 0.186675323 0.579466647 -2.8479999 1.0000 0.0000 O shel 0.402083520 0.705443884 0.341151031 -2.8479999 1.0000 0.0000 O shel 0.728530431 0.271672411 0.086554346 -2.8479999 1.0000 0.0000 O shel 0.578154029 0.664977124 0.829602974 -2.8479999 1.0000 0.0000 O shel 0.866479255 0.848955100 0.622628842 -2.8479999 1.0000 0.0000 O shel 0.911163504 0.375257997 0.305040259 -2.8479999 1.0000 0.0000 O shel 0.262101476 0.986105528 0.122507326 -2.8479999 1.0000 0.0000 O shel 0.115769359 0.348430735 0.806060010 -2.8479999 1.0000 0.0000 O shel 0.358120098 0.834431567 0.617355563 -2.8479999 1.0000 0.0000 O shel 0.405897284 0.382704349 0.308829721 -2.8479999 1.0000 0.0000 O shel 0.733237455 0.953357693 0.125856219 -2.8479999 1.0000 0.0000 O shel 0.607752482 0.352202308 0.806954424 -2.8479999 1.0000 0.0000 O shel 0.940514376 0.176247602 0.671642680 -2.8479999 1.0000 0.0000 O shel 0.002226443 0.735599399 0.262483687 -2.8479999 1.0000 0.0000 O shel 0.363897869 0.336851908 0.162835777 -2.8479999 1.0000 0.0000 O shel 0.234652463 0.722446539 0.766696079 -2.8479999 1.0000 0.0000 O shel 0.428784878 0.163742856 0.664830389 -2.8479999 1.0000 0.0000 O shel 0.504090755 0.732953477 0.260652678 -2.8479999 1.0000 0.0000 O shel 0.861252410 0.339243995 0.150726734 -2.8479999 1.0000 0.0000 O shel 0.735855751 0.720876486 0.767231540 -2.8479999 1.0000 0.0000 O shel 0.730838873 0.954433317 0.659547816 -2.8479999 1.0000 0.0000 O shel 0.787255182 0.500975321 0.275873571 -2.8479999 1.0000 0.0000 O shel 0.147257906 0.115573089 0.168707841 -2.8479999 1.0000 0.0000 O shel 0.023037628 0.507353038 0.763089829 -2.8479999 1.0000 0.0000 O shel 0.222495452 0.950996333 0.645936742 -2.8479999 1.0000 0.0000 O shel 0.287808547 0.503695530 0.271210401 -2.8479999 1.0000 0.0000 O shel 0.644499127 0.122641451 0.172012493 -2.8479999 1.0000 0.0000 O shel 0.525841739 0.493047348 0.751602805 -2.8479999 1.0000 0.0000 O shel 0.914492685 0.928335686 0.414664932 -2.8479999 1.0000 0.0000 O shel 0.905283784 0.377014479 0.512396344 -2.8479999 1.0000 0.0000 O shel 0.139491027 0.902330379 0.915676964 -2.8479999 1.0000 0.0000 O shel 0.243332212 0.479901469 0.015739134 -2.8479999 1.0000 0.0000 O shel 0.409810568 0.860611189 0.419411052 -2.8479999 1.0000 0.0000 O shel 0.426136776 0.454205289 0.510269891 -2.8479999 1.0000 0.0000 O shel 0.599035937 0.791625658 0.912280017 -2.8479999 1.0000 0.0000 O shel 0.728592569 0.485239155 0.014979107 -2.8479999 1.0000 0.0000 O shel 0.875896923 0.532663711 0.588318746 -2.8479999 1.0000 0.0000 O shel 0.922970503 0.045780126 0.330121968 -2.8479999 1.0000 0.0000 O shel 0.237489228 0.624722295 0.095842760 -2.8479999 1.0000 0.0000 O shel 0.119233100 0.022224568 0.835872108 -2.8479999 1.0000 0.0000 O shel 0.371281410 0.508039906 0.593587201 -2.8479999 1.0000 0.0000 O shel 0.411783489 0.059439192 0.345212338 -2.8479999 1.0000 0.0000 O shel 0.745078586 0.632213458 0.095446593 -2.8479999 1.0000 0.0000 O shel 0.612654996 0.029171959 0.841824737 -2.8479999 1.0000 0.0000 O shel 0.725515114 0.469349990 0.656278744 -2.8479999 1.0000 0.0000 O shel 0.792406664 0.026709570 0.266313782 -2.8479999 1.0000 0.0000 O shel 0.142084840 0.643251809 0.173832320 -2.8479999 1.0000 0.0000 O shel 0.021918201 0.013642975 0.760036305 -2.8479999 1.0000 0.0000 O shel 0.227552264 0.478820660 0.661525694 -2.8479999 1.0000 0.0000 O shel 0.289841247 0.022758273 0.274749775 -2.8479999 1.0000 0.0000 O shel 0.648129978 0.619846240 0.177120320 -2.8479999 1.0000 0.0000 O shel 0.523608695 0.016351625 0.761618933 -2.8479999 1.0000 0.0000 O shel 0.936453352 0.662309133 0.671070725 -2.8479999 1.0000 0.0000 O shel 0.010887310 0.241487042 0.251375128 -2.8479999 1.0000 0.0000 O shel 0.358943772 0.831342659 0.162858139 -2.8479999 1.0000 0.0000 O shel 0.233535524 0.221459834 0.758847661 -2.8479999 1.0000 0.0000 O shel 0.440515836 0.685424744 0.671125776 -2.8479999 1.0000 0.0000 O shel 0.506670630 0.227172459 0.262997581 -2.8479999 1.0000 0.0000 O shel 0.865548033 0.850292663 0.160743818 -2.8479999 1.0000 0.0000 O shel 0.734476766 0.231435144 0.766541858 -2.8479999 1.0000 0.0000 Oh shel 0.565147525 0.559353814 0.569987659 -2.2999999 1.0000 0.0000 Oh shel 0.584015925 0.032269456 0.361934878 -2.2999999 1.0000 0.0000 Oh shel 0.907900615 0.612045624 0.051612491 -2.2999999 1.0000 0.0000 Oh shel 0.768702766 0.946755302 0.856108898 -2.2999999 1.0000 0.0000 Oh shel 0.060373457 0.547080882 0.566540590 -2.2999999 1.0000 0.0000 Oh shel 0.088431883 0.034545531 0.360337078 -2.2999999 1.0000 0.0000 Oh shel 0.421459194 0.676169996 0.056298811 -2.2999999 1.0000 0.0000 Oh shel 0.295753066 0.018281300 0.853821401 -2.2999999 1.0000 0.0000 temperature 300.000 ensemble NPT 0.500000 0.10000 integrator leapfrog verlet timestep 0.0001 ps #tscale 1.0000 0.0002 ps equilibriate 1.0000 ps production 3.0000 ps sample 0.1000 ps write_MD 0.1000 ps species 9 Ca core 2.000000 Si core 4.000000 O core 0.848000 O shel -2.848000 Oh core 0.900000 Oh shel -2.300000 Hh core 0.400000 Ow core -0.820000 Hw core 0.410000 output pressure pressure buck inter Ca core O shel 1090.40000 0.343700 0.000000 0.00 11.00 buck inter Ca core Oh shel 2170.00000 0.297000 0.000000 0.00 11.00 lennard inter Ca core Ow core 7591.3896 5.3709660 0.000 11.000 buck inter Si core O shel 1283.90700 0.320520 10.66200 0.00 11.00 buck inter Si core Oh shel 983.556000 0.320530 10.66160 0.00 11.00 buck inter Si core Ow core 1283.90700 0.320520 10.66200 0.00 11.00 buck inter O shel O shel 22764.0000 0.149000 27.88000 0.00 11.00 buck inter Hh core O shel 311.970000 0.250000 0.000000 0.00 11.00 buck inter Hw core O shel 311.970000 0.250000 0.000000 0.00 11.00 buck inter O shel Oh shel 22764.0000 0.149000 13.94000 0.00 11.00 buck inter Ow core O shel 22764.0000 0.149000 15.46000 0.00 11.00 buck inter Oh shel Oh shel 22764.0000 0.149000 6.970000 0.00 11.00 buck inter Hh core Oh shel 436.760000 0.250000 2.500000 0.00 11.00 #buck inter #Oh shel Ow core 22764.00 0.14900 15.4600 0.000 9.0000 #buck inter #Ow core Hh core 396.2700 0.25000 10.0000 0.000 9.0000 #buck inter #Oh shel Hw core 436.7600 0.25000 2.50000 0.000 9.0000 lennard inter Ow core Oh shel 27290.8535 27.12246 0.00 11.00 lennard inter Ow core Ow core 27277.653 27.111883 0.000 11.000 harmonic intra bond Ow core Hw core 45.9296 1.012 morse intra Oh shel Hh core 7.0525 3.1749 0.9485 0.000 0.000 1.20000 spring O 74.920380 spring Oh 74.920000 three inter Si core O shel O shel 2.09724 109.47 0.0 1.8 0.0 1.8 0.0 3.2 three inter Si core Oh shel Oh shel 2.09724 109.47 0.0 1.8 0.0 1.8 0.0 3.2 three inter Si core Oh shel O shel 2.09724 109.47 0.0 1.8 0.0 1.8 0.0 3.2 three intra bond Ow core Hw core Hw core 3.2913 113.24 cutp 11.00000 1.00000 cutd 3.6000 shellmass O 0.012500 Oh 0.012500 accuracy 5 #switch_min rfo gnorm 0.05 dump tob.restart output cif Tobermorite341.cif