| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.63598758549 pbc="F F F" |
| C 2.03112297 -1.10783801 -0.35158800 2.72979276 -1.55877755 -0.63202814 |
| C 0.68817554 0.94896126 -1.72487641 -0.92555477 -0.52119051 2.26082812 |
| C 2.47575017 -0.65064361 -1.63039847 1.67313734 -3.78441218 1.72467687 |
| C 1.77067386 0.27919790 -2.26194297 -0.72669322 2.55081958 -2.26729033 |
| C -2.96651061 1.56078315 0.74845233 -1.04047717 2.12921468 -0.39180580 |
| C 1.01514565 -0.46887079 0.28137106 -3.26879115 1.28027044 1.64373840 |
| C 0.36989727 0.63499820 -0.34026285 0.58738719 0.02652552 -3.00267219 |
| O 1.07327822 -1.61261037 2.39526150 -0.12089770 -0.04683123 0.41628462 |
| O -2.10584446 0.33701855 -1.18387856 -0.10680342 2.76053618 3.59579582 |
| O -0.99337762 -1.09717880 1.55777402 0.42867441 1.16146336 -1.62061307 |
| C 0.38302337 -1.06937934 1.56213809 0.36110502 -0.64895465 -0.14302524 |
| C -1.94524343 1.06316487 -0.14420612 1.73036014 -3.53992274 -4.54013801 |
| O -0.62234091 1.32233264 0.28012007 -1.63345846 0.32501422 0.77613124 |
| H -1.52429543 -1.48738262 2.26652175 0.78225746 -0.45130275 0.82320250 |
| H 2.52341028 -1.97959007 0.18821491 -0.45849716 0.76424034 -0.64257635 |
| H -0.00706964 1.48344550 -2.38974697 0.18724607 0.56311607 0.41407069 |
| H 3.21610331 -1.21808953 -2.26929212 -0.18277055 0.40010358 1.04352125 |
| H 2.13525289 0.55667132 -3.25108342 -0.26353120 0.08731095 -0.62536806 |
| H -3.81785436 2.06785085 0.24485954 0.13093158 -0.38197462 -0.36572570 |
| H -3.37546128 0.79255483 1.33722737 -0.82802255 -1.93621684 0.89187711 |
| H -2.65375511 2.27891330 1.48261166 0.94460537 0.82096816 0.64111622 |
| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.705325999155 pbc="F F F" |
| C 2.05973147 -1.19204492 -0.37200366 -2.50792173 -0.44479092 -0.80587927 |
| C 0.62299693 0.91065173 -1.41447582 -1.17909486 2.04779598 -0.85599477 |
| C 2.39682744 -0.71189651 -1.66922877 -0.58372424 -0.42954056 3.33997094 |
| C 1.73688673 0.42973191 -2.05732334 1.17469030 0.62228052 -1.65335541 |
| C -3.24519382 1.73723135 0.31001841 0.12590158 0.87299944 1.48807701 |
| C 0.79946104 -0.78076116 0.22157251 1.68851583 -0.88582534 1.73714076 |
| C 0.00951660 0.27651577 -0.31143473 1.73391413 0.03758672 0.32174588 |
| O 1.26012343 -2.41218217 2.08652809 -0.12074184 1.40286460 -0.87403663 |
| O -1.94193205 1.74355204 -1.60185564 0.82004559 0.05199123 -1.14303564 |
| O -0.33505377 -0.86699138 2.35229688 0.58969697 -0.95350483 1.79733720 |
| C 0.65637204 -1.42444240 1.63473406 -0.56823879 -0.63769002 -1.31955110 |
| C -2.05921949 1.45983172 -0.45017376 0.98580546 -1.44570465 -0.04415260 |
| O -1.06790642 0.76697459 0.37792260 -0.92946279 0.55353659 -1.67561171 |
| H -0.18027761 -1.43610195 3.19462599 -0.79434715 1.02995610 -0.92028858 |
| H 2.43838003 -2.05892224 0.20859665 0.66530126 0.24911018 -0.51230246 |
| H 0.29984561 1.88286754 -1.88278620 -0.32341268 -0.81372351 0.85830712 |
| H 3.26048434 -1.04758391 -2.15123990 1.76598685 -0.75228733 -1.10851316 |
| H 2.22832120 1.03151996 -2.88174932 -0.80174561 -0.42722744 0.46371805 |
| H -3.74836964 0.83196411 0.62678402 -0.16831148 -0.63895089 0.71093585 |
| H -2.76011419 2.31511228 1.14451251 -1.21795340 -0.09970244 0.23620468 |
| H -3.92184187 2.28847392 -0.33500249 -0.35490341 0.66082646 -0.04071611 |
| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.51110517161 pbc="F F F" |
| C 1.98317363 -1.28034932 -0.30777853 2.01071212 1.14348193 -0.12360569 |
| C 0.59789017 0.76360108 -1.66548963 -0.92582401 2.68358467 0.28104227 |
| C 2.51291686 -0.72632620 -1.51644304 0.22169234 -0.12179604 -0.13915835 |
| C 1.80542009 0.34328117 -2.10196534 2.40815512 -2.64177224 -1.46034014 |
| C -3.32609698 1.29962118 0.25375108 -1.75558237 -0.57638569 1.88329848 |
| C 0.92320260 -0.60883966 0.33041552 -0.50478414 0.24345010 -0.76271856 |
| C 0.23612053 0.48618513 -0.37133527 0.46570921 -3.54004554 1.98319452 |
| O -0.55402774 -1.72782108 1.97752771 0.70342066 0.74644629 -0.63732220 |
| O -1.99020202 0.99551550 -1.64854624 -0.55670466 -0.04565464 -2.52086097 |
| O 1.22933514 -0.52749410 2.62371999 1.67978616 1.31969231 0.24673345 |
| C 0.42100551 -1.03003891 1.70753265 -1.44348260 -1.00491057 -0.26027402 |
| C -2.06106533 1.05526226 -0.47032056 1.21860152 0.05517806 1.85133682 |
| O -0.87766131 0.87054344 0.30828825 -1.92225631 1.05631589 0.03386021 |
| H 0.87887120 -0.44728115 3.52198050 -0.60850680 -0.61951879 0.39958041 |
| H 2.71260722 -1.94624367 0.21169933 -0.94479774 -0.26889216 0.09943453 |
| H 0.07520345 1.54422355 -2.21853768 -0.16109789 0.01830673 -0.18965442 |
| H 3.47644536 -1.08151822 -2.06947183 -1.49743835 0.26754551 1.20224688 |
| H 2.19214479 0.56607162 -3.08919232 -0.04268455 0.83400726 -0.60604590 |
| H -3.83828900 2.25398208 0.02141981 0.60140860 0.36521986 -0.00769624 |
| H -4.08566790 0.60945366 -0.15590578 0.14240935 -0.38043026 -0.42054643 |
| H -3.45653470 1.08171549 1.36704253 0.91126431 0.46617731 -0.85250465 |
| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.69354272845 pbc="F F F" |
| C 2.25583130 0.03293151 0.61093587 -0.23797463 -1.10917995 1.93887691 |
| C 1.08615196 1.54538609 -1.36510942 -3.20486866 -0.09393581 -3.64397178 |
| C 2.94537613 1.10296263 0.09676192 0.98609867 -0.67900391 0.41944949 |
| C 2.32516585 1.81240267 -0.88775726 1.63004223 2.38937439 -1.81403406 |
| C -3.19710245 -0.46835070 -1.00269773 -1.05407532 1.01271171 -2.27563881 |
| C 0.93565968 -0.28089345 0.19313275 -1.45207780 -0.23593626 1.20779754 |
| C 0.32223454 0.48100810 -0.82738979 0.17995123 -0.34819077 -0.46307656 |
| O 0.52204937 -1.57436050 2.20068685 -0.64799393 0.89674755 -0.91747980 |
| O -2.00177367 0.76149703 0.67028702 0.62553523 -0.47168698 -1.91941154 |
| O -1.03838279 -1.77183368 0.61209460 1.62510921 1.74160044 -2.94980663 |
| C 0.08799223 -1.19922660 1.10287106 2.62450131 -1.22159316 0.62044141 |
| C -2.00209564 0.19410943 -0.42156441 0.01392490 -0.05081330 0.56505201 |
| O -0.93921372 0.06845674 -1.34788319 0.86102853 1.39873654 1.63725912 |
| H -1.40878708 -2.13140020 1.37212053 -1.63224788 -1.76514230 2.89422882 |
| H 2.73842622 -0.49480202 1.48953474 -0.77519273 0.02025665 -0.82210309 |
| H 0.76855129 2.06288197 -2.42706778 0.32633335 -1.03016683 2.72942674 |
| H 3.99017588 1.27582983 0.38642049 -0.02527612 0.22191741 0.10832644 |
| H 2.85461205 2.60268825 -1.47161186 0.08505979 -0.17900368 0.55668044 |
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|
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