| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.692196977838 pbc="F F F" |
| C 2.36870557 -0.45826740 0.20458839 -1.15690027 -1.98600309 -0.63312595 |
| C 0.75512904 1.85090566 0.35212105 1.85644607 2.41096956 0.82807304 |
| C 2.94016524 0.76042253 0.31471217 -1.72646507 2.01031062 0.00842129 |
| C 2.18840517 1.94939054 0.36560493 -0.08091265 1.31635871 0.88165995 |
| C -3.44228110 1.08114689 0.43412321 0.69180812 -2.06475211 2.96464705 |
| C 0.97176649 -0.56196717 0.18248794 0.04265987 0.77686472 -0.41414150 |
| C 0.19041600 0.61884805 0.26003302 -1.54104078 -2.07571679 0.30361718 |
| O -0.82808649 -2.13081710 0.34980740 1.34185291 -0.35733331 -0.47264518 |
| O -2.10496612 0.89744006 -1.55916382 0.54050999 -0.28185253 -1.67078251 |
| O 1.10773842 -2.67034782 -0.80377227 -1.43143348 0.17274746 1.30689463 |
| C 0.31125675 -1.83191539 -0.01907298 -0.73370431 -0.54789888 -0.47177234 |
| C -2.19762483 0.75487923 -0.38481458 -0.32614216 1.47860686 2.46798390 |
| O -1.17710881 0.46865400 0.50949569 0.46272977 0.28404213 -0.16823029 |
| H 0.48454431 -3.41912117 -0.70420968 0.28077873 -0.97475465 -0.67932921 |
| H 3.01138128 -1.36122635 0.11119996 -0.41134265 0.22999783 0.21870975 |
| H 0.15260475 2.72377595 0.72018825 0.21735072 -0.44860654 -0.76715597 |
| H 3.91752367 0.66770382 0.58124502 3.77260557 0.69936860 0.37937328 |
| H 2.70538790 2.97970300 0.62496937 -0.96131569 -1.86983982 -0.63028277 |
| H -3.92645168 0.08257638 0.70755583 -0.06782820 0.82613721 -0.66500476 |
| H -3.29711506 1.48467746 1.52244505 0.47455042 -0.34908984 -1.67692930 |
| H -4.07487645 1.76108306 -0.06974252 -1.24420684 0.75044380 -1.10998029 |
| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.965931724546 pbc="F F F" |
| C 1.64871295 -1.32016689 -0.69572445 -0.85312146 -0.38287523 0.81933618 |
| C 1.60205199 1.46535510 -0.22395067 0.90803948 -4.03478653 -2.00873582 |
| C 2.75060012 -0.60820718 -1.03249304 -0.34703876 4.31891011 0.76261206 |
| C 2.74902763 0.82842602 -0.79318800 -1.26849262 -1.19727781 0.60597288 |
| C -2.93595644 1.49677097 0.59758274 1.32724693 0.59461168 0.81273594 |
| C 0.53967020 -0.77281841 -0.03374494 -0.85653717 1.64989476 -0.52077270 |
| C 0.47207874 0.65843442 0.00596993 0.73781145 -0.52012180 1.96277990 |
| O -1.68291826 -1.45703670 0.89523247 1.30271602 0.08363283 -0.56707521 |
| O -1.45476903 1.69165679 -1.37944750 -0.65765747 -0.22527075 -0.36669460 |
| O 0.21282070 -2.76277789 1.09471888 -0.80538336 0.63081047 -0.65726944 |
| C -0.48951914 -1.62238472 0.64535984 0.28333035 -1.19252292 0.66664827 |
| C -1.69773009 1.45168173 -0.22728322 0.77918175 0.37749535 0.43541893 |
| O -0.58612614 1.23286683 0.67303914 -1.17038303 -0.19704080 -0.86594649 |
| H -0.45726838 -3.43763813 1.32870146 -0.17159293 0.13220449 0.23686103 |
| H 1.62561813 -2.35645513 -0.87683356 0.09077407 -1.90465931 -0.13170096 |
| H 1.48391843 2.48515803 -0.23933565 -0.14439851 3.05233389 0.43227786 |
| H 3.64765942 -1.00396101 -1.38995929 1.63117439 -1.19522756 -1.01931153 |
| H 3.63137218 1.41253870 -1.02657690 0.48888700 0.33528743 -0.17045558 |
| H -3.81175999 1.99063635 0.23094385 -0.86841208 0.20037536 -0.96792873 |
| H -3.10485972 0.56638637 1.12120934 -0.29021576 -0.99282977 -0.04717915 |
| H -2.55853548 2.11619132 1.41974823 -0.11592847 0.46705611 0.58842725 |
| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.63716176216 pbc="F F F" |
| C 2.14330800 -0.86036494 -0.32896767 3.04236927 -1.78696573 -0.93823628 |
| C 0.35150492 0.87769102 -1.62535853 0.20815316 -1.97483020 2.33669287 |
| C 2.42170597 -0.53694290 -1.66988382 -2.04205162 1.37559295 1.60844316 |
| C 1.47358912 0.36779378 -2.25632808 1.37895379 0.42316459 -1.47198910 |
| C -3.08262927 1.73747427 0.23063795 -2.51965440 1.74660644 -2.48010943 |
| C 1.07419859 -0.37942425 0.37572545 -0.97932916 -1.19026477 1.97207315 |
| C 0.13291884 0.35835867 -0.25071286 -2.21856508 3.57530592 -2.60752997 |
| O 0.58096117 -2.25566031 1.78815673 0.18050520 0.93421276 0.18591537 |
| O -2.19479032 0.23637830 -1.46585486 -0.92288524 -2.57763754 -4.96451466 |
| O 0.51105214 -0.12989650 2.69096361 0.51656252 0.35284889 -1.68757789 |
| C 0.70641406 -1.04376138 1.67462718 -0.23658860 -0.33760492 1.16695971 |
| C -2.13590209 0.84049747 -0.49099245 -0.43960263 2.13352524 6.01505245 |
| O -1.06910233 0.78614019 0.40718620 2.36640116 -0.87094369 -1.04206894 |
| H 0.21646276 -0.52200581 3.51646948 -0.27386087 -0.93147582 0.56500850 |
| H 2.83063485 -1.59458364 0.19943252 -0.57512672 0.70345470 -0.41247347 |
| H -0.41444343 1.43442021 -2.18375585 0.32697063 0.19572521 0.20429177 |
| H 3.35145447 -0.85897472 -2.09949223 0.53079790 -0.28172803 -0.75881500 |
| H 1.67113027 0.78689489 -3.27642638 -0.01950697 -0.46924592 0.31942438 |
| H -2.57358519 2.70345830 0.31573507 0.20499955 0.57835022 -0.18974359 |
| H -4.11495701 1.95071366 -0.28976847 1.67460220 -0.62072875 0.63964905 |
| H -3.25124208 1.51943735 1.25432801 -0.20314408 -0.97736144 1.53954790 |
| 21 |
| Properties=species:S:1:pos:R:3:forces:R:3 energy=-17617.769743558147 pbc="F F F" |
| C 2.31376095 -0.42516792 0.02297171 0.12521391 -1.62544741 -1.12265100 |
| C 0.74277033 1.91726224 0.11490514 -0.79627820 0.29586571 1.61010718 |
| C 2.92253493 0.80973326 -0.20003300 -0.77054227 1.53982265 1.67258604 |
| C 2.10949099 2.00773048 -0.05875217 1.08594576 -1.68958880 -0.32553004 |
| C -3.40161796 0.32927244 0.16205797 1.47271256 -0.97892225 0.89854269 |
| C 0.86674520 -0.54712426 0.15004655 2.63174144 -0.04846820 0.39623792 |
| C 0.19483217 0.67499491 0.41832747 0.33805044 -1.83248579 -2.37466752 |
| O -0.99893218 -2.12392434 0.10360543 0.75070610 0.38863265 -0.47409209 |
| O -1.86098558 1.57790795 -1.22667664 0.39255446 0.15003042 0.55540054 |
| O 1.11150404 -2.95346965 0.03575627 -1.19719353 -0.32004001 -0.73016277 |
| C 0.20964997 -1.88915105 0.05690924 -0.44459726 -1.04920252 1.16402125 |
| C -2.08206383 0.93795636 -0.22088714 -0.70932819 -0.33619827 -2.04271666 |
| O -1.10103016 0.50379210 0.66936693 -2.30801303 0.63787982 0.82205681 |
| H 0.53811893 -3.78489057 -0.15038230 0.87077230 1.60318052 0.48142792 |
| H 2.98824664 -1.36369581 -0.03634664 -1.19326854 1.13345843 0.12280993 |
| H 0.00600009 2.71299005 0.35221791 0.76594853 0.40605738 -0.38395622 |
| H 4.02612472 0.94968037 -0.12229754 -0.41802916 -0.27747934 -0.44372771 |
| H 2.62230836 2.93957564 0.06412157 0.41091939 1.13309102 -0.41428348 |
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| H -4.34053880 0.36380454 -0.37901223 0.14649000 -0.18188614 -1.51368135 |
|
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