| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6320079006778 pbc="T T T" |
| C 0.00496707 -0.00138270 0.00647689 0.13451452 -0.23467138 -0.25516025 |
| C 0.90698047 0.88940845 0.88940871 -0.45467434 0.15231016 -0.21187005 |
| C 5.36629273 5.35817487 7.12930598 -0.60456690 -0.14667842 -0.01645173 |
| C 2.68067595 2.67061620 0.88709278 -0.10416032 0.35348596 0.42677863 |
| C 1.78591982 -0.01913278 1.76625106 -0.11201016 0.70736350 0.52458910 |
| C 2.66962748 0.88162176 2.67839281 0.19227849 -0.24536126 -0.06235519 |
| C 3.55792009 1.76937714 1.79815677 0.16580229 0.39662935 -0.62867203 |
| C 4.45649264 2.67592554 2.66100290 0.05111073 -0.28115360 0.46974487 |
| C -0.00544377 1.78460951 1.77199019 0.49125524 0.03246045 0.24192729 |
| C 0.89550700 2.66924385 2.67233335 -0.15334169 0.14122922 -0.00916882 |
| C 1.77748314 3.58552309 1.78336528 0.10715797 -0.99771137 -0.11992993 |
| C 2.66467303 4.46697587 2.66304189 0.57204860 -0.11848780 0.22367528 |
| C 1.78558890 1.76390335 3.55371853 -0.30143036 0.67638838 0.64306507 |
| C 2.67721895 2.68263498 4.46046417 0.05408858 -0.76169402 -0.88244054 |
| C 3.56584374 3.56398938 3.55221502 -0.06089198 0.25301029 0.35774782 |
| C 4.45155206 4.45414392 4.46932156 0.02281932 0.07288078 -0.70147902 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.608100384893 pbc="T T T" |
| C 0.00343606 -0.01763053 0.00324084 -0.24230858 0.89408481 -0.10004013 |
| C 0.88789914 0.88498090 0.89786682 0.29681651 0.22934508 -0.75237763 |
| C 5.36081062 5.35981332 7.12560861 -0.49837463 -0.42399490 0.47830022 |
| C 2.67215806 2.67856281 0.90150542 0.33954363 -0.39203607 -0.40279331 |
| C 1.77870845 -0.00185663 1.77243688 0.10908887 0.19312079 0.87851549 |
| C 2.66328831 0.89987529 2.68881273 0.51697297 -0.54297969 -0.57429651 |
| C 3.56628034 1.79353550 1.78711663 -0.12644434 -0.56805387 0.22932991 |
| C 4.45229915 2.67886421 2.69063051 0.33742453 0.01609794 -0.84445221 |
| C -0.00035816 1.79914650 1.75730262 0.23479093 -0.71603661 1.07590611 |
| C 0.89996912 2.67612076 2.67226021 -0.41265016 -0.20882098 0.04579908 |
| C 1.78441782 3.54712461 1.78130334 -0.02379814 1.18922522 0.09087491 |
| C 2.67882134 4.47352943 2.67006762 -0.12431289 -0.36519323 -0.27080130 |
| C 1.77541515 1.77848271 3.57615445 0.31086554 0.11930618 -0.37317316 |
| C 2.67853784 2.66995260 4.46388309 -0.38223631 0.61526500 -0.56074397 |
| C 3.56797101 3.57668690 3.55997976 -0.26252775 -0.14026685 0.15701246 |
| C 4.45547390 4.45482947 4.44411520 -0.07284967 0.10093718 0.92294006 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5912565368067 pbc="T T T" |
| C 0.00296112 0.00261053 0.00005120 -0.48679026 0.10067725 0.40428764 |
| C 0.88940417 0.87759625 0.88754376 0.43930762 0.69839061 0.31477464 |
| C 5.34707344 5.34247764 7.13238791 0.11113753 0.42312664 0.03394526 |
| C 2.67929073 2.69411223 0.89349576 -0.36562877 -1.21039261 0.03043365 |
| C 1.78607569 -0.00074457 1.76431246 0.14255616 -0.16661090 0.99373079 |
| C 2.67498525 0.89235242 2.69988263 -0.19558725 0.20457326 -1.55752511 |
| C 3.56507673 1.78651557 1.78315316 0.06349188 -0.08061183 0.25226030 |
| C 4.44706371 2.68667840 2.68276967 0.76338632 -0.79559275 -0.70305922 |
| C 0.00791028 1.77440625 1.79752822 -0.46880436 -0.03592913 -0.38527381 |
| C 0.87773170 2.68111885 2.69715482 0.43485524 -0.47478912 -0.97527514 |
| C 1.77359484 3.56133749 1.78449676 0.42047326 0.08705528 0.18489351 |
| C 2.67021542 4.44324376 2.67593588 0.13511616 0.47361413 0.19251915 |
| C 1.77287701 1.78823600 3.55780609 0.59801804 -0.37050282 0.85583912 |
| C 2.69074956 2.66741774 4.45552990 -0.53724562 -0.01447326 0.29058055 |
| C 3.57513546 3.55469161 3.56927501 -0.29289506 0.36181943 0.04131610 |
| C 4.47182187 4.44267550 4.46059685 -0.76139089 0.79964558 0.02655282 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5960556729424 pbc="T T T" |
| C 0.00259893 0.00781822 -0.01236962 -0.06145351 -0.57600578 0.70206214 |
| C 0.87854563 0.89696940 0.89471981 0.84371765 -0.20107501 -0.35856595 |
| C 5.35300552 5.35396498 7.12720040 0.02257327 0.04863732 0.75499270 |
| C 2.67757282 2.67818094 0.88460659 0.04423456 -0.02915401 0.50248917 |
| C 1.80215781 0.00473830 1.77158713 -0.81750755 -0.17991174 0.58474934 |
| C 2.68181575 0.88200338 2.68312102 -0.11019187 0.51817316 -0.62254997 |
| C 3.57858640 1.77529333 1.79313396 -0.47151739 0.59902771 -0.22337343 |
| C 4.46287822 2.68347085 2.69421816 0.31096710 -0.34077879 -1.16729036 |
| C -0.00245390 1.77596273 1.77460500 0.09054401 0.32709435 0.75705575 |
| C 0.88359189 2.67447928 2.67866168 0.66932736 -0.04385198 -0.46841921 |
| C 1.78626713 3.57527217 1.78363012 -0.04455518 -0.46409307 0.20728269 |
| C 2.68978556 4.45610396 2.70245205 -0.73148020 0.12574011 -1.38400437 |
| C 1.78975692 1.77492861 3.55629148 -0.49617042 0.28275643 0.65656337 |
| C 2.68007489 2.67301562 4.46589054 -0.21535724 -0.18640095 -0.64568554 |
| C 3.57173269 3.56627202 3.55853250 -0.03900468 -0.10293982 0.95206733 |
| C 4.44360192 4.45428517 4.46731435 1.00587411 0.22278207 -0.24737340 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.585583915173 pbc="T T T" |
| C 0.00214089 -0.01245739 0.00173178 0.04253481 0.75882416 0.13555273 |
| C 0.89560335 0.88291139 0.89328742 -0.11635250 0.08364651 0.12519530 |
| C 5.35108255 5.33907084 7.13757845 0.34871759 0.22265326 0.04591015 |
| C 2.68085805 2.68608088 0.90228807 0.00807918 -1.06237439 -0.41490553 |
| C 1.76972344 -0.00937823 1.78865041 1.07837643 0.41351893 0.07916147 |
| C 2.68038816 0.89690055 2.71377745 -0.38646783 -0.15532195 -1.54793875 |
| C 3.57270931 1.79485590 1.79304013 -0.20344711 -0.74492348 0.16693692 |
| C 4.46526427 2.67209752 2.68284004 0.07412519 -0.06892642 -0.28313849 |
| C -0.00772817 1.78113208 1.77864666 0.37450037 0.32456130 -0.31508755 |
| C 0.89256883 2.69839677 2.65657761 -0.18245019 -1.31925650 0.58564897 |
| C 1.79036276 3.55087318 1.77878084 -0.08692209 1.08753804 0.01221712 |
| C 2.68613965 4.45939323 2.66447276 -0.23752736 -0.07535290 0.36143607 |
| C 1.77634712 1.79029617 3.55969677 0.23989637 -0.01801290 0.55207446 |
| C 2.67741493 2.67570585 4.45223432 -0.19834399 0.20899736 -0.01744134 |
| C 3.58843982 3.57333962 3.54674880 -0.76554862 -0.20392765 0.99091800 |
| C 4.46061501 4.45213268 4.46727475 0.01082923 0.54835639 -0.47653901 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5807057299608 pbc="T T T" |
| C -0.00792516 -0.00114737 0.00504980 0.19529594 -0.01570919 -0.31278204 |
| C 0.90040774 0.87974723 0.88840510 -0.52810123 0.29743435 0.37563474 |
| C 5.34575102 5.34396729 7.15165513 0.26244444 -0.27629653 -0.86317242 |
| C 2.67930006 2.66264135 0.90092883 -0.32080106 0.64772262 -0.35115140 |
| C 1.80472168 0.01032458 1.76830644 -0.88214666 -0.72927805 0.71014698 |
| C 2.67040787 0.90441912 2.66817366 0.24153262 -0.46666546 0.34721272 |
| C 3.57143860 1.79124656 1.77423095 -0.19783439 -0.62874376 0.46067196 |
| C 4.45815505 2.64283766 2.66500647 0.56344414 1.48553959 0.65303658 |
| C -0.00252578 1.77102240 1.79982423 -0.01855643 0.15093771 -0.50113651 |
| C 0.87744870 2.67084977 2.67655762 0.56236813 -0.07849299 0.24970719 |
| C 1.79791287 3.55264178 1.79513183 -0.86395070 0.38825963 -0.13546634 |
| C 2.67535249 4.44893522 2.67987135 0.22177934 -0.16492991 0.48096723 |
| C 1.78549078 1.77749802 3.56769835 -0.51692206 0.29592382 0.10853943 |
| C 2.67139709 2.67638535 4.46537172 0.51637365 -0.45098661 -0.14152618 |
| C 3.58286061 3.55462225 3.58833061 -0.62247438 -0.07794920 -0.96737131 |
| C 4.43922960 4.45723267 4.46463371 1.38754838 -0.37676628 -0.11331037 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6543431425657 pbc="T T T" |
| C 0.00281004 -0.00622693 -0.00208111 -0.13408412 0.36372127 0.21509216 |
| C 0.88682012 0.88585637 0.90024606 0.20586524 0.19342418 -0.03658913 |
| C 5.35407066 5.34357154 7.14299675 -0.06746192 0.12896479 0.19546101 |
| C 2.67832319 2.68337879 0.89804640 0.02377706 -0.50585706 -0.09269345 |
| C 1.77521034 -0.00560192 1.79097315 0.44607966 0.21405575 -0.06441388 |
| C 2.68135393 0.89154102 2.67642343 -0.38272353 -0.16485715 0.16548707 |
| C 3.57977690 1.77758454 1.78897124 -0.64564594 0.39290433 0.00840828 |
| C 4.45672847 2.67307338 2.68623801 0.34102536 -0.27177678 -0.19064738 |
| C 0.00825406 1.79163524 1.79655489 -0.36649755 -0.41182869 -0.25745522 |
| C 0.89196022 2.68206974 2.67214772 0.24294339 -0.37482947 0.34540858 |
| C 1.78674182 3.56569897 1.78447003 0.01917915 0.27941270 0.13741627 |
| C 2.68120184 4.45056813 2.69617417 -0.20217082 0.36449235 -0.70851716 |
| C 1.77343998 1.77135836 3.57858136 0.67231549 0.71213290 -0.46300832 |
| C 2.68316692 2.68149139 4.46503399 -0.54153190 -0.55166643 0.13748415 |
| C 3.56687787 3.55802779 3.56775838 -0.00765032 0.28256745 0.34335350 |
| C 4.45197882 4.46850158 4.45727983 0.39658076 -0.65085963 0.26521352 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.625123147844 pbc="T T T" |
| C -0.00825507 -0.00321385 0.00412943 0.46685212 0.04863115 -0.32468831 |
| C 0.88611288 0.88352783 0.89418686 0.02862230 0.44165196 -0.01760358 |
| C 5.35295028 5.34543120 7.12929034 -0.29450663 -0.11468719 0.10496122 |
| C 2.67757081 2.66076934 0.87767545 -0.18959863 0.35627484 0.58752356 |
| C 1.77631585 -0.00213458 1.78660915 0.33316961 0.43828098 -0.09962721 |
| C 2.69000373 0.90032677 2.67365098 -0.76582939 -0.30183916 0.41505311 |
| C 3.56681027 1.77347478 1.78331509 0.09290711 0.14590631 -0.37075607 |
| C 4.45586384 2.67847755 2.66697786 0.31347444 -0.51057298 0.11945325 |
| C 0.00519357 1.79882769 1.78241263 -0.29120225 -0.56443556 0.17773556 |
| C 0.89576730 2.68215172 2.67123794 0.06313372 -0.22941270 0.43497788 |
| C 1.78574099 3.56712631 1.78447684 0.03121603 -0.27465410 -0.15571019 |
| C 2.66752014 4.45899547 2.68023027 0.67194166 0.04554763 -0.44517874 |
| C 1.79801149 1.79309285 3.58853214 -0.61229384 -0.42259982 -0.96542447 |
| C 2.66757689 2.68397354 4.46058373 0.63578293 -0.16723619 0.12851922 |
| C 3.58889837 3.55891739 3.55860312 -1.18951987 0.29386900 0.14846430 |
| C 4.45275643 4.43751145 4.45349293 0.70585067 0.81527584 0.26230021 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.564473049609 pbc="T T T" |
| C -0.00759122 0.00150402 0.00341765 0.68730478 -0.00815683 -0.10856591 |
| C 0.91051187 0.90125420 0.88598097 -1.01255821 -0.06077859 0.12998321 |
| C 5.34151641 5.35541981 7.12079843 0.83804039 0.16570870 0.49060990 |
| C 2.69356490 2.68704463 0.88705822 -1.02184607 -0.39086802 0.49640054 |
| C 1.76636885 0.01353868 1.78235487 0.92546900 -0.60091361 0.15340957 |
| C 2.68762853 0.87580571 2.66925646 -0.59556495 1.04214880 0.16299079 |
| C 3.56705266 1.78396987 1.77899952 0.24025119 -0.33455389 -0.22606769 |
| C 4.46497900 2.66457415 2.67382652 -0.72448243 0.67263585 -0.13060644 |
| C 0.00120286 1.78864460 1.79061625 0.14311435 -0.18679150 -0.17990814 |
| C 0.88050365 2.65990900 2.68802705 0.87511957 0.74474350 -0.25871994 |
| C 1.78682329 3.55951542 1.79901181 -0.37427565 0.30268711 -0.77089318 |
| C 2.67640704 4.47054334 2.67592554 -0.29466835 -0.58087777 -0.06705723 |
| C 1.80410776 1.80105357 3.56451073 -0.73212349 -1.11802491 0.23802410 |
| C 2.68496604 2.68170402 4.47243679 -0.54447633 0.05001466 -0.36404343 |
| C 3.55735107 3.57386097 3.57758456 0.34156812 -0.33865532 -0.58084280 |
| C 4.44116316 4.44691793 4.43835817 1.24912809 0.64168259 1.01528667 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5716631141977 pbc="T T T" |
| C -0.00269402 0.00717530 0.01502353 -0.26939260 -0.26553337 -0.86653337 |
| C 0.89249115 0.90803628 0.87794912 -0.48330410 -0.68608582 0.78540680 |
| C 5.33346665 5.34994502 7.13784127 0.93020831 0.03574195 -0.53326735 |
| C 2.67492320 2.65457596 0.89085900 -0.38268265 1.23333688 0.10432384 |
| C 1.77045540 0.00669683 1.78716606 0.42742835 -0.35531402 -0.38922920 |
| C 2.66585142 0.88661153 2.66465815 0.21756170 0.28138320 0.54564721 |
| C 3.56637367 1.79305148 1.77364302 -0.17632942 -0.41416891 0.53027715 |
| C 4.46379102 2.66994781 2.66732164 -0.57115077 0.63117500 0.49935062 |
| C -0.00107019 1.77314765 1.77796363 -0.41795563 0.76737796 0.49451720 |
| C 0.87977119 2.69489740 2.67560295 0.26426273 -0.70085835 -0.04857947 |
| C 1.77650300 3.56914007 1.78237681 0.27988836 0.19769761 0.30146249 |
| C 2.67304059 4.46489199 2.68282541 0.25676230 -0.71121810 -0.17033900 |
| C 1.77819517 1.77774193 3.56424993 -0.04074429 0.66126540 -0.07634920 |
| C 2.65223102 2.66009842 4.47241914 1.01004959 0.62945544 -0.68042630 |
| C 3.58345006 3.56450998 3.57276581 -0.95839044 0.16763806 0.15654837 |
| C 4.46186301 4.48953916 4.46994607 -0.08621093 -1.47189294 -0.65281007 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.627998030801 pbc="T T T" |
| C -0.00127929 -0.00955529 -0.01606446 0.17726016 0.03129342 0.65540123 |
| C 0.89378481 0.88418664 0.87752765 -0.26330602 -0.24139173 0.82716282 |
| C 5.34403488 5.33968501 7.15087222 0.52070493 0.29685096 -0.36466410 |
| C 2.68406661 2.67517063 0.90654941 -0.34397056 -0.25896908 -0.42988864 |
| C 1.78427380 -0.00861273 1.79873134 0.11382793 -0.17592293 -0.79532947 |
| C 2.68063937 0.88137761 2.67334679 -0.49074822 0.12611935 0.24480075 |
| C 3.55824420 1.76967224 1.79276193 0.63386592 0.32966957 -0.22768774 |
| C 4.47784450 2.66126446 2.68088000 -0.93187465 0.30224334 0.06061378 |
| C -0.00650640 1.77862900 1.77757621 0.27992744 -0.22225037 0.17235758 |
| C 0.88311014 2.67573536 2.66694078 0.53604877 -0.50556961 0.12601676 |
| C 1.78620483 3.56649801 1.78111064 -0.37988118 -0.16259304 0.15265238 |
| C 2.66617452 4.45298268 2.68280422 0.20930717 0.17850046 -0.32049587 |
| C 1.78850941 1.77372474 3.56799371 -0.48577416 0.09744691 0.03142095 |
| C 2.68276412 2.65855632 4.46418399 -0.49351679 0.49028285 -0.33020436 |
| C 3.56037399 3.57270628 3.55936787 0.23211081 -0.83926347 0.34862220 |
| C 4.44070159 4.44247498 4.45923130 0.68601871 0.55355362 -0.15077830 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.614360364299 pbc="T T T" |
| C 0.00259716 -0.00904328 0.00638583 -0.11865775 0.08547585 -0.35471701 |
| C 0.87513479 0.89108928 0.87964003 1.09346701 -0.10076801 0.53237929 |
| C 5.34398217 5.35097460 7.12539649 0.20882149 0.06896833 0.19372911 |
| C 2.67140466 2.68531310 0.88598122 -0.06714053 -0.72109037 0.44055050 |
| C 1.79185719 -0.01129716 1.78879821 -0.53821081 0.05071812 -0.59569247 |
| C 2.68966600 0.86703357 2.66728129 -0.28343700 0.71528559 0.00118605 |
| C 3.57277110 1.78146981 1.78721171 -0.19364786 0.03976650 -0.56378404 |
| C 4.45271053 2.67611622 2.67369360 0.22030070 0.03317830 0.09354115 |
| C 0.01167777 1.78604442 1.78687626 -0.50965818 -0.20218059 -0.51799036 |
| C 0.88763128 2.67037432 2.67092468 0.67430707 0.21511993 0.01661730 |
| C 1.78744477 3.56279056 1.78639804 -0.07232105 0.52806574 -0.41617000 |
| C 2.69600417 4.46746165 2.67199007 -0.95817216 -0.27825082 0.11367238 |
| C 1.79551219 1.77941947 3.54661915 -0.33220005 -0.26618206 0.37193004 |
| C 2.66516941 2.65654230 4.45523530 0.55107224 0.80272730 -0.01678520 |
| C 3.56718457 3.58376483 3.57026953 -0.09111788 -0.76578285 -0.20031525 |
| C 4.45655948 4.46704447 4.43663900 0.41659449 -0.20505045 0.90184800 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6060998037765 pbc="T T T" |
| C 0.00235603 0.00770875 -0.01478593 0.21649675 -0.10846949 0.66140656 |
| C 0.90318751 0.89513497 0.88759723 -0.19318352 -0.04018816 0.15897858 |
| C 5.35682824 5.37320748 7.13581944 -0.07087609 -1.09633713 -0.24419860 |
| C 2.67773248 2.67065656 0.88325164 0.14899884 0.49999417 0.12265787 |
| C 1.79180347 -0.00856077 1.78421579 -0.39966505 0.42008939 -0.02068119 |
| C 2.67047370 0.89653986 2.67858677 0.26971321 -0.34165168 -0.13114072 |
| C 3.57737572 1.77839998 1.78080142 -0.70184488 0.39055563 0.32162201 |
| C 4.44896271 2.67080739 2.67902337 0.59036360 0.40656127 -0.18951558 |
| C 0.00756978 1.77427862 1.79219619 0.23423377 0.45736012 -0.16593316 |
| C 0.90530645 2.67938456 2.69401815 -0.38127317 -0.33891963 -0.75787568 |
| C 1.77576221 3.55455390 1.76571306 0.70610135 0.56551568 1.04679684 |
| C 2.69021081 4.46529403 2.67469443 -0.61784639 -0.34099322 -0.16968877 |
| C 1.78629992 1.77224519 3.59145795 0.18519973 0.81311945 -0.66271782 |
| C 2.67654248 2.67634423 4.46600808 0.44186947 -0.17682538 0.02758564 |
| C 3.57181038 3.56923920 3.55909571 -0.28214116 0.13930603 0.49104261 |
| C 4.46346515 4.47757058 4.47220474 -0.14614620 -1.24911729 -0.48833910 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.575450530992 pbc="T T T" |
| C 0.01593179 -0.00511210 -0.00989605 -0.56564989 0.11977669 0.44225771 |
| C 0.89049227 0.89230728 0.90269188 -0.04196017 -0.00185814 -0.36416247 |
| C 5.33357587 5.36579610 7.13242070 0.44586137 -0.94034669 0.18914637 |
| C 2.67098143 2.66512930 0.87520163 0.58302618 0.39307403 0.55615737 |
| C 1.79173184 0.00073322 1.77060068 -0.46416917 -0.37171046 0.68462080 |
| C 2.66229959 0.88839224 2.69194057 0.76553165 -0.30504507 -0.93415984 |
| C 3.56440455 1.76846862 1.78104279 -0.08957290 0.18647063 -0.15617170 |
| C 4.45602325 2.64828143 2.67470729 -0.28242501 1.32362970 -0.61071492 |
| C -0.00230937 1.79046214 1.80198983 0.09556538 -0.21136714 -0.91614437 |
| C 0.90301574 2.67256136 2.66418497 -0.07290572 0.37297185 0.30703048 |
| C 1.80923373 3.56759242 1.78363945 -0.82164909 -0.00798071 -0.68578962 |
| C 2.67500896 4.46073128 2.67380660 -0.07965307 0.21919898 0.05856281 |
| C 1.77776362 1.77803148 3.56667281 0.39286731 0.39300692 -0.05470950 |
| C 2.66981589 2.66812170 4.45981470 0.44221503 0.61876351 -0.26695879 |
| C 3.56445045 3.58204037 3.54049059 0.24950202 -0.90433298 0.97688414 |
| C 4.46966560 4.47121123 4.43801665 -0.55658340 -0.88425085 0.77415128 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6079477290164 pbc="T T T" |
| C -0.00342698 -0.00371452 -0.01407516 -0.18356528 0.33609861 0.73958098 |
| C 0.88397200 0.88064439 0.90927269 0.15916241 0.51254245 -0.91555765 |
| C 5.35985721 5.36321609 7.14121730 -0.65928540 -0.87638147 -0.17950987 |
| C 2.66395973 2.67000506 0.89664378 0.49943290 0.30819596 -0.49848519 |
| C 1.77127891 0.00712990 1.78109702 0.67563299 -0.30777301 0.29739012 |
| C 2.67150202 0.89885958 2.67969277 -0.10911432 0.09428471 -0.34424001 |
| C 3.56339060 1.79509349 1.77268961 0.14658817 -0.51614662 0.70487210 |
| C 4.46490989 2.68118115 2.67215478 -0.28939553 -0.07880255 0.16327001 |
| C 0.00326127 1.77098911 1.79274049 -0.41732854 0.15687439 -0.04353882 |
| C 0.88990105 2.67002297 2.68574037 -0.28702446 0.23353675 -0.70217270 |
| C 1.77645684 3.55291570 1.76793390 0.20705154 0.53810694 0.99404292 |
| C 2.68131029 4.44594610 2.69279813 -0.48354502 0.48710394 -0.69625248 |
| C 1.76268081 1.80046463 3.56911056 1.05153153 -0.76037736 0.19886952 |
| C 2.67428305 2.66980101 4.46274177 -0.07179552 0.31623375 0.07052205 |
| C 3.56662387 3.57803327 3.56814252 0.07724909 -0.80396478 0.18434149 |
| C 4.46025357 4.45511423 4.45818103 -0.31559431 0.36046908 0.02686727 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5941355014716 pbc="T T T" |
| C 0.00307790 -0.01710161 -0.01348193 -0.05322854 0.89274732 0.44939767 |
| C 0.89918268 0.89345868 0.88991013 -0.11213614 -0.59934395 0.09885896 |
| C 5.35068479 5.35397633 7.12860303 -0.01888219 -0.52413838 0.27004154 |
| C 2.66746718 2.67720861 0.88196630 0.35550556 -0.08857249 -0.01115705 |
| C 1.78758274 -0.01702595 1.79379176 0.03808268 0.75807468 -0.40654173 |
| C 2.67997628 0.89431045 2.68507727 -0.00274208 -0.27814412 -0.66094427 |
| C 3.58365512 1.79364396 1.76509133 -1.17222173 -0.40585936 0.88331677 |
| C 4.44595468 2.66900196 2.67551114 0.92942541 0.24246336 -0.13085173 |
| C 0.00517667 1.77624270 1.78536795 -0.26312450 -0.30608123 -0.11551740 |
| C 0.88419622 2.66913514 2.66118375 0.41474484 -0.14420373 0.32526938 |
| C 1.77426778 3.55348346 1.77374139 0.56568871 0.55655075 0.72180462 |
| C 2.68578678 4.44925656 2.70157405 -0.27660840 0.07038707 -1.06760453 |
| C 1.78843324 1.78534853 3.55841672 -0.04127162 -0.13935488 0.40820060 |
| C 2.68225336 2.66949380 4.45997057 -0.11398888 -0.02274785 0.13070620 |
| C 3.59260129 3.56603972 3.57849308 -1.15719723 -0.12731671 -0.02524439 |
| C 4.45171878 4.45840047 4.47645852 0.90795412 0.11553926 -0.86973465 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.61878371119 pbc="T T T" |
| C -0.00626956 0.01812439 0.00707743 0.30873203 -0.81752221 0.00050959 |
| C 0.88612549 0.89807415 0.90147566 0.46796798 -0.48414717 -0.41667522 |
| C 5.35671852 5.33479815 7.12672925 -0.44851989 0.82268216 0.43829924 |
| C 2.67277500 2.67450602 0.89795686 0.05863995 0.07549302 -0.28530362 |
| C 1.78527715 -0.01335355 1.78730226 -0.21241692 0.75467876 0.15890273 |
| C 2.68135620 0.89734799 2.68605818 -0.22030327 -0.24600917 -0.51904682 |
| C 3.57533951 1.78809198 1.78279853 -0.48893148 -0.03882316 -0.00681111 |
| C 4.44214078 2.67954648 2.67732716 0.88430330 -0.39904644 0.08538766 |
| C 0.00271571 1.77073259 1.77268961 -0.13956674 0.88360473 0.60375571 |
| C 0.90228151 2.67485459 2.68206520 -0.74490445 0.14595594 -0.25525229 |
| C 1.78378347 3.56729782 1.79288299 -0.07798802 -0.08799939 -0.46328831 |
| C 2.67008981 4.45971154 2.67062755 0.32122580 -0.21209914 0.13846759 |
| C 1.77915514 1.78040845 3.56922179 0.30360294 0.40435603 -0.29055921 |
| C 2.67046285 2.68780786 4.44980439 0.13419725 -0.77224224 0.65396424 |
| C 3.56513171 3.56260316 3.58147009 -0.07526754 0.46656107 -0.78781747 |
| C 4.46071590 4.46906883 4.44389476 -0.07077119 -0.49544254 0.94546756 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6137304207073 pbc="T T T" |
| C 0.00267056 0.00889623 0.00082276 0.13760113 -0.20437811 -0.13767338 |
| C 0.90240485 0.88657723 0.90584344 -0.23012258 0.61510431 -0.99484562 |
| C 5.37348947 5.34687216 7.12954559 -0.82112587 0.48182958 0.26227167 |
| C 2.68978404 2.69104593 0.88652149 -0.46947362 -0.37875735 0.19633852 |
| C 1.77929841 -0.00281786 1.77005562 0.03257718 -0.06011782 0.78117734 |
| C 2.66606380 0.88170878 2.66757235 0.13597002 0.58076438 0.59955299 |
| C 3.56665338 1.78584238 1.79900525 -0.40586476 0.31041971 -0.34692733 |
| C 4.44876699 2.68509342 2.67311046 0.55553774 -0.42258285 0.47132687 |
| C -0.00049461 1.79024825 1.77227293 0.30750973 -0.33702138 0.70455174 |
| C 0.89557410 2.67691477 2.68017478 -0.10890427 0.35323965 -0.30486972 |
| C 1.78639198 3.59155329 1.77712271 -0.24555692 -0.97407649 0.19577211 |
| C 2.66994024 4.45251909 2.66969558 0.45240354 0.59011600 0.10511163 |
| C 1.77712624 1.79539036 3.58120551 -0.06116503 -0.59852094 -0.61597129 |
| C 2.66954274 2.66692666 4.46346464 0.25790979 0.44397778 -0.38265051 |
| C 3.56147823 3.57332978 3.56902960 0.05903615 -0.14775185 0.05914337 |
| C 4.44359310 4.47422557 4.47670923 0.40366800 -0.25224462 -0.59230890 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6097640890484 pbc="T T T" |
| C -0.00612781 -0.00387695 0.00285872 0.26060482 0.54915189 0.33236923 |
| C 0.89509462 0.89833545 0.91185219 -0.25042222 -0.29281279 -0.93250765 |
| C 5.34873106 5.34251750 7.12020746 0.03731418 0.47974621 0.85824799 |
| C 2.66794085 2.67491891 0.90969567 0.36722903 -0.04143566 -0.99276662 |
| C 1.77832406 0.00223799 1.78333602 0.69140440 0.27916896 0.07597665 |
| C 2.68713417 0.91701953 2.66994150 -0.42418387 -1.08955662 0.36380715 |
| C 3.56210602 1.79394183 1.79031913 0.80459984 -0.13218407 -0.29859031 |
| C 4.47721746 2.68108960 2.67165739 -0.95824106 0.02433113 0.30755036 |
| C 0.00590661 1.79458728 1.79170510 0.13632741 0.00593488 -0.12965385 |
| C 0.89682286 2.68591693 2.68694323 -0.07307567 -0.13820740 -0.12645359 |
| C 1.79732165 3.57348742 1.78182898 -0.50696675 -0.12845186 0.28562706 |
| C 2.67671728 4.47081549 2.66708102 0.16686236 -0.29638945 0.44486275 |
| C 1.78718700 1.77956677 3.56728773 0.21953451 0.44401660 0.10059934 |
| C 2.68803486 2.67716119 4.45921490 -0.54768841 0.14975783 0.07017906 |
| C 3.55340173 3.57446278 3.57345514 1.07362168 -0.09051573 -0.28475392 |
| C 4.48038289 4.45567266 4.46094189 -0.99692076 0.27744632 -0.07449338 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6194520228364 pbc="T T T" |
| C 0.00249375 0.01577466 -0.00095291 -0.17016905 -0.35443161 0.02766303 |
| C 0.89454022 0.89782899 0.89361607 -0.00456165 -0.27976932 0.10847849 |
| C 5.34603629 5.35244154 7.14473710 -0.30088991 -0.03464563 -0.70693567 |
| C 2.66498503 2.67658007 0.88474885 0.30356771 0.42205449 0.12299546 |
| C 1.79545064 -0.01523187 1.77791092 -0.61091290 0.77969201 0.49516332 |
| C 2.67902236 0.90740521 2.67459278 -0.08521308 -0.53965191 -0.29483162 |
| C 3.56144847 1.80231167 1.76901999 0.04724250 -0.52525013 0.40644043 |
| C 4.43676234 2.67965040 2.67022980 0.90626542 0.07966747 0.23000893 |
| C -0.01021234 1.79058371 1.78593823 0.44415853 -0.72988278 0.17175594 |
| C 0.88610935 2.66244714 2.68397480 0.04365581 0.76020638 -0.09601918 |
| C 1.79000208 3.56600870 1.80196663 -0.67455184 -0.26057859 -0.79772856 |
| C 2.66454944 4.44349523 2.66833130 0.34060447 0.83637303 0.77287396 |
| C 1.78304420 1.78593369 3.56458791 0.06981628 -0.25149025 0.30510112 |
| C 2.67877089 2.66273493 4.47318817 -0.12294069 0.65215187 -0.70849762 |
| C 3.56617895 3.57817326 3.57042768 -0.03288108 -0.46679864 0.02959058 |
| C 4.46331785 4.46444807 4.46322755 -0.15318999 -0.08764637 -0.06605887 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.7639733870747 pbc="T T T" |
| C 0.01928159 0.03987450 0.00589576 -0.75689814 -1.35967992 -0.64980162 |
| C 0.91302025 0.88905811 0.93495348 -1.31053172 0.58864045 -1.77532644 |
| C 5.33020866 5.40452878 7.13279601 0.64976511 -3.36635819 0.03984389 |
| C 2.63232693 2.67909349 0.87131862 2.36870826 0.64500188 0.17991765 |
| C 1.80871945 -0.01957871 1.77011464 -1.86124992 0.20322368 0.24119761 |
| C 2.61856402 0.87818091 2.60253386 3.17955460 1.22626815 3.63519594 |
| C 3.51948327 1.80631271 1.80707418 1.54918291 -1.15848792 -2.05527445 |
| C 4.47151415 2.64624093 2.67381896 -1.70071094 1.51189392 0.21453706 |
| C -0.00010795 1.74874917 1.82860209 0.25824455 1.00524265 -0.69725366 |
| C 0.91807105 2.66862136 2.67605695 -1.04520944 -0.10735852 0.96609527 |
| C 1.78975162 3.50574836 1.77608481 -0.97899579 3.03577099 0.13433634 |
| C 2.65479085 4.42870173 2.66681719 0.66237612 0.32500250 1.05104764 |
| C 1.83743072 1.80272557 3.54986504 -2.22693449 -0.60915786 1.06786035 |
| C 2.69242787 2.71723092 4.48648951 0.86294077 -2.87149260 -1.20046223 |
| C 3.56878923 3.54759224 3.58794698 0.70494229 1.73574995 -0.39591201 |
| C 4.47055494 4.48560622 4.47780565 -0.35518418 -0.80425917 -0.75600083 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.7837144314544 pbc="T T T" |
| C 0.03148651 -0.01605715 0.03952189 -0.35819982 1.09453659 -1.62417353 |
| C 0.89767816 0.95400782 0.87107447 0.63385820 -2.64471888 0.46964871 |
| C 5.40257933 5.35643779 7.11445825 -2.80519487 1.08580486 0.52882628 |
| C 2.66073378 2.66563981 0.90447512 1.41765884 1.27046851 -0.03830585 |
| C 1.79918534 -0.01721108 1.78276953 -1.32141495 3.08915715 1.15593533 |
| C 2.73951828 0.94357630 2.68834006 -2.13154652 -2.77094185 1.07575878 |
| C 3.56814050 1.78710099 1.80190584 0.15291026 -0.24790716 -1.64443512 |
| C 4.42806663 2.66752897 2.62519275 1.68223370 1.23466512 2.28892021 |
| C 0.01197665 1.80291600 1.76900460 -0.39083254 0.02824589 0.05463854 |
| C 0.93896966 2.63847719 2.63131904 -1.69982956 1.96507883 2.64601935 |
| C 1.79023362 3.59841331 1.83401812 -0.15826587 -1.29587051 -2.68012376 |
| C 2.66148364 4.49111078 2.67409489 1.79608220 -0.80881105 0.19138992 |
| C 1.77832129 1.81001008 3.58657008 0.97844814 -1.18888969 -0.80359608 |
| C 2.62795840 2.71954660 4.50015329 2.15806309 -1.38990428 -1.89624959 |
| C 3.54823339 3.57887444 3.58182119 0.35171627 -0.27893705 -0.82945496 |
| C 4.46657054 4.44224117 4.43860182 -0.30568682 0.85802353 1.10520153 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.3894859357356 pbc="T T T" |
| C -0.00076651 0.03518186 0.01630811 -0.18219411 -2.17090550 -1.89700833 |
| C 0.88063178 0.91490109 0.80629375 0.02491734 -0.89240151 3.89988110 |
| C 5.38496343 5.29830901 7.12312747 -1.69618708 2.89124665 -0.10747962 |
| C 2.64166027 2.63640970 0.92657482 1.76654535 1.71172221 -2.02981949 |
| C 1.76946920 0.01039520 1.78209256 0.30912387 0.04737748 -1.03046081 |
| C 2.68956158 0.89405469 2.63676055 -0.47537430 -0.47042339 1.28453271 |
| C 3.59688835 1.76868755 1.73680278 -2.87328440 2.61401784 3.64123752 |
| C 4.44590701 2.72027300 2.70075684 1.76761724 -1.69207537 -1.54705917 |
| C -0.01045952 1.77302254 1.77385110 1.18784659 1.27755576 -0.36604092 |
| C 0.95405246 2.68670841 2.68815139 -2.46094663 -0.09844656 -0.58609711 |
| C 1.81440863 3.57416414 1.77572892 -1.86593087 -0.36953634 0.75502304 |
| C 2.66935987 4.45660236 2.67413348 1.44052007 -0.20865823 -1.02026715 |
| C 1.80532904 1.78505847 3.58897959 -0.89549455 0.23812797 -2.19841117 |
| C 2.67282872 2.67760940 4.39880449 0.29094385 0.02268382 3.63754798 |
| C 3.59449020 3.57739489 3.59694056 -1.87602914 0.03733115 -1.62035493 |
| C 4.37186282 4.52140174 4.45456287 5.53792600 -2.93761651 -0.81522390 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.869952076461 pbc="T T T" |
| C 0.03324553 -0.03119721 0.01838317 -1.44302227 1.85454088 1.07117399 |
| C 0.86014758 0.87303703 0.94917115 2.35090208 0.62479892 -1.35033550 |
| C 5.34477995 5.35702346 7.16010265 -0.77423536 0.22495080 0.03862801 |
| C 2.69012077 2.67976289 0.90269895 -0.65617076 -0.71531516 0.78918221 |
| C 1.85560253 -0.00172850 1.78953319 -3.09951972 0.65418690 1.05559541 |
| C 2.70676989 0.92491594 2.71086123 -0.57273251 -1.62739410 -0.39529238 |
| C 3.58616223 1.74920998 1.83250300 -0.48747392 1.38987677 -2.65984289 |
| C 4.42436018 2.68432943 2.65262197 2.26208585 -0.65590748 1.77795745 |
| C -0.00192422 1.79336298 1.79314077 -0.19252635 -0.57927134 0.90886583 |
| C 0.90440777 2.72366165 2.68885636 -0.28101347 -1.58119958 -0.63723021 |
| C 1.77617536 3.59592309 1.81918426 0.45988931 -0.37596307 -2.18166737 |
| C 2.63842195 4.47667241 2.69628540 0.78531964 -0.04322386 0.36743935 |
| C 1.77457322 1.82477130 3.56249873 0.12669939 -1.73224245 0.05119069 |
| C 2.67901757 2.67005803 4.45921768 -0.35687828 -0.40577605 1.09665544 |
| C 3.53411207 3.52379884 3.61483542 0.88017822 1.74289762 -3.24396616 |
| C 4.43334166 4.42900869 4.39414867 0.99849761 1.22504070 3.31164611 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.627364064704 pbc="T T T" |
| C -0.01916885 -0.03969265 0.04926055 2.69955514 2.18002726 -1.57133914 |
| C 0.92204461 0.87110549 0.95932321 -1.21190107 1.70174915 -2.79392984 |
| C 5.37995349 5.34075545 7.05901843 -0.73349749 -0.78457377 2.68474172 |
| C 2.74397862 2.63356309 0.84238816 -3.44326249 -0.08884091 1.86701434 |
| C 1.81417734 0.07319267 1.82502832 -1.11624879 -3.29467605 -0.57113380 |
| C 2.69216757 0.90959276 2.70085269 0.42797600 -0.43428189 0.22987961 |
| C 3.58976829 1.79193589 1.78662630 0.31216832 -0.80482790 0.05919865 |
| C 4.45687274 2.65263130 2.66683006 0.42937211 2.01768439 0.83701195 |
| C -0.05078879 1.78054995 1.75384235 2.45279263 -0.07153686 1.75086418 |
| C 0.85864230 2.68064719 2.71701022 1.32537470 -1.08905628 -2.11558022 |
| C 1.81104975 3.51988532 1.75381132 -0.94422597 0.52046350 1.30245485 |
| C 2.70347331 4.42927580 2.66851139 -1.70445267 0.30391301 -1.33725681 |
| C 1.80000179 1.75444996 3.57016158 -1.77726917 1.44051955 0.68673810 |
| C 2.63522954 2.65720918 4.46834394 1.01827095 1.50864688 -0.37622455 |
| C 3.51921062 3.58021452 3.56641125 2.38092307 -1.45173780 0.97951669 |
| C 4.47532502 4.46546781 4.49967457 -0.11557500 -1.65347230 -1.63195601 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.593041935061 pbc="T T T" |
| C 0.00375664 -0.01288214 0.00366887 0.44366102 0.69679704 0.41319703 |
| C 0.90804914 0.89321579 0.89296785 -0.80150140 0.43587726 -0.15061143 |
| C 5.32944089 5.33061348 7.09192245 2.04582281 0.02242209 1.49660022 |
| C 2.72773760 2.63793440 0.87096299 -4.09691511 2.09189752 -0.13611503 |
| C 1.76194785 0.02684784 1.77465167 2.05115400 -1.00648604 0.58611999 |
| C 2.71268254 0.87154537 2.68362017 -1.55100325 1.43907974 -0.89766816 |
| C 3.54193987 1.84785468 1.74787218 2.28075773 -3.69009827 1.75706877 |
| C 4.46804505 2.69426356 2.68766435 -0.25996333 -0.60047087 -1.82007446 |
| C -0.00555853 1.77960562 1.78481457 1.51222894 0.09481333 1.19807727 |
| C 0.88733996 2.70416667 2.74156584 1.61768972 -2.01362745 -2.84393396 |
| C 1.76677543 3.52590618 1.78085161 0.77105361 1.45341596 0.30389424 |
| C 2.75264154 4.43464012 2.72442387 -4.28798287 0.61106948 -3.54572305 |
| C 1.83383122 1.76689247 3.58406977 -1.68920319 0.09817608 -0.20111332 |
| C 2.72410228 2.66387650 4.45264293 -2.32377153 -0.20716390 0.88418297 |
| C 3.54955001 3.53655764 3.54752212 2.05016978 0.84013559 1.65658436 |
| C 4.42203215 4.45977283 4.43565129 2.23780357 -0.26583779 1.29951428 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.7699269662717 pbc="T T T" |
| C 0.00701362 -0.04667676 0.00992632 -0.37685344 2.39412363 -0.06292983 |
| C 0.91675595 0.83193798 0.90297185 -1.34033005 1.80171240 0.71143536 |
| C 5.38733057 5.31421129 7.18417778 -2.13406491 1.33437820 -1.25589395 |
| C 2.68782073 2.65410001 0.89007710 0.04031929 -0.10408653 0.76608624 |
| C 1.80024998 0.00228011 1.79966280 -0.17267922 -1.80454447 -1.61879530 |
| C 2.64762993 0.89683093 2.63283870 1.66354228 -0.82253792 1.13759024 |
| C 3.56366351 1.75638301 1.76143432 1.18359321 1.57648649 1.39423633 |
| C 4.49583318 2.70798965 2.69352429 -1.08898403 -1.39157395 -0.04313002 |
| C -0.03276933 1.77400799 1.81989301 1.54195142 0.85858377 -2.28033684 |
| C 0.89600162 2.74483014 2.68704967 -0.64957356 -3.78848132 -1.11079831 |
| C 1.78926155 3.55772689 1.78750631 0.37951916 0.87638636 -0.04132870 |
| C 2.67067623 4.47999371 2.70395127 0.33815627 -0.46235320 -0.89863052 |
| C 1.75992046 1.74356317 3.51191425 1.28189553 2.31546892 1.32240456 |
| C 2.69049002 2.64214933 4.39416380 -0.20414491 0.83077831 2.08243200 |
| C 3.57865778 3.64179046 3.56681834 0.26630933 -3.69321059 -0.09831234 |
| C 4.48390521 4.46120521 4.45578364 -0.72865636 0.07886991 -0.00402892 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.1526979717546 pbc="T T T" |
| C 0.02757223 -0.00870832 0.00802176 -1.02250839 0.43586312 -0.41077891 |
| C 0.90140100 0.87170730 0.92151140 -0.03989968 0.23662336 -0.81768702 |
| C 5.34525162 5.32782816 7.15009588 -0.34805296 1.15814802 -0.36688784 |
| C 2.64829631 2.67609579 0.89147645 1.18619131 -0.26613475 -0.68936372 |
| C 1.81607710 0.01424088 1.78274935 -0.99612500 -0.80119261 1.14549125 |
| C 2.69978325 0.93345627 2.69198446 -0.55057422 -1.81705341 -0.13463536 |
| C 3.56731094 1.74414505 1.75154685 -0.41521072 2.53606119 1.97013182 |
| C 4.44959378 2.65696478 2.66964110 0.48249678 0.71863265 0.10545899 |
| C 0.00169949 1.79939090 1.78138532 -0.11248170 -0.97368594 -0.01603829 |
| C 0.90634511 2.67718440 2.61598628 -0.70017521 0.58934107 2.29787563 |
| C 1.75532013 3.56267781 1.74720933 1.84887751 0.87476399 1.50576338 |
| C 2.69324810 4.50467291 2.71181313 -0.71376658 -1.89434415 -1.32461057 |
| C 1.77709699 1.82822199 3.57146029 0.24024244 -1.62665182 -0.69524872 |
| C 2.66513763 2.65684825 4.44967626 0.57771968 1.77265584 0.43714430 |
| C 3.55535497 3.57211280 3.57181744 0.68015299 -0.24243894 -0.35367185 |
| C 4.45884186 4.47185869 4.49446991 -0.11688626 -0.70058787 -2.65294256 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.8226533809448 pbc="T T T" |
| C 0.02848655 -0.04454697 -0.07661764 -0.06817155 0.18919960 1.41070246 |
| C 0.91977963 0.85074362 0.88500713 -2.68680143 0.78158769 -0.82366715 |
| C 5.31539700 5.29644103 7.15024469 1.91549431 2.03798892 -1.27969955 |
| C 2.69802499 2.65795501 0.81401890 -0.56205240 -0.19513345 2.44468003 |
| C 1.76711291 0.01175419 1.73913283 1.02754647 -0.94662996 2.42891761 |
| C 2.68075111 0.89129081 2.69262889 -0.01011370 -0.60164612 -0.49767709 |
| C 3.57058784 1.75430820 1.81939739 -0.57700003 1.45451947 -2.07383114 |
| C 4.45399460 2.67443111 2.64725210 0.21714647 -0.32555888 1.08464812 |
| C -0.01329856 1.75695606 1.77831170 1.04946436 0.47320455 0.23109703 |
| C 0.94310136 2.63409327 2.62684331 -0.68332625 0.59275293 0.59500830 |
| C 1.82763531 3.56072055 1.76342790 -0.35956688 -0.68763439 -0.26022352 |
| C 2.70644729 4.44058203 2.73003058 -1.39284691 0.54466814 -2.81328999 |
| C 1.80383788 1.76886285 3.63171962 -0.38335294 0.69135684 -2.88124891 |
| C 2.65707878 2.69751323 4.46772926 1.62569280 -0.86660073 -0.01340240 |
| C 3.60605270 3.61384569 3.56796041 -1.23672766 -2.62918067 -0.04449065 |
| C 4.43614792 4.47254954 4.43841895 2.12461559 -0.51289366 2.49247685 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.828932544378 pbc="T T T" |
| C 0.06040159 0.00409613 -0.01095968 -2.47261996 0.07593808 0.56953226 |
| C 0.89729049 0.85133635 0.86260173 1.06051651 1.96267741 1.77230180 |
| C 5.38651285 5.33079357 7.10259333 -1.38967828 1.47085987 2.49632837 |
| C 2.69134986 2.71082138 0.91331863 0.99545883 -1.94543790 -1.15234247 |
| C 1.81338157 -0.02270378 1.74084595 -0.00955937 0.88818773 1.66687392 |
| C 2.72029016 0.88206972 2.66772520 -0.94536600 0.58156143 -0.33239674 |
| C 3.60684620 1.80018718 1.79717687 -0.30169724 -0.25512605 0.18963051 |
| C 4.52370052 2.65594478 2.70308538 -2.03363758 1.50166478 -1.40199258 |
| C 0.00171034 1.79155806 1.82935423 0.23856197 0.15251097 -2.47251583 |
| C 0.90698526 2.69139904 2.70742542 0.10996922 -1.63017346 -1.40977480 |
| C 1.77255164 3.54182410 1.75215597 0.64125938 1.57103678 1.40370443 |
| C 2.61625944 4.52043673 2.64215413 3.36438409 -3.30441231 0.40043484 |
| C 1.77686267 1.77519571 3.57622255 2.03070858 0.23942149 -0.40158412 |
| C 2.69972247 2.70106456 4.44125800 0.06363766 -1.27604755 0.28139194 |
| C 3.56198672 3.57547773 3.55953963 1.08074416 0.52799427 -0.19778734 |
| C 4.50697068 4.47347974 4.48079679 -2.43268222 -0.56065552 -1.41180392 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.300025161231 pbc="T T T" |
| C 0.03314413 0.05867359 0.00905109 -2.74143354 -2.59256815 -0.56099825 |
| C 0.82690836 0.91173440 0.85918231 2.35224060 2.13625447 3.07472785 |
| C 5.32406976 5.37981880 7.19591482 0.54718602 -0.90436614 -2.12865325 |
| C 2.67631372 2.69069180 0.97686092 1.89503115 -1.07055178 -3.93510934 |
| C 1.79553791 0.13008429 1.81177566 -2.54837780 -4.81572362 -3.03383624 |
| C 2.58721220 0.92941714 2.69430820 5.75791457 0.07531613 -0.75094784 |
| C 3.63148808 1.81715915 1.77657740 -3.02815152 -2.61340155 -1.18572055 |
| C 4.39753555 2.66479914 2.63272419 4.98195452 1.50890939 2.31371980 |
| C -0.02902605 1.81292908 1.86699553 -0.91399287 -1.19830327 -3.05445238 |
| C 0.91148369 2.61545611 2.69748044 -1.68298215 4.07152519 -1.08697034 |
| C 1.84333178 3.53651123 1.77679936 -2.21370667 1.19917102 1.65061991 |
| C 2.67598456 4.41950561 2.70766428 0.07447975 2.14697700 0.55384569 |
| C 1.77745288 1.80447677 3.52262574 0.45967848 -0.46817624 3.06008901 |
| C 2.65337738 2.71136921 4.44010886 1.15303512 0.25120795 2.36482435 |
| C 3.65334867 3.54701842 3.57823455 -4.67210842 -0.70441522 -1.47427815 |
| C 4.50537990 4.38783220 4.37070990 0.57923252 2.97814535 4.19313946 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.071053591095 pbc="T T T" |
| C -0.07628293 0.06312915 -0.02759291 4.58678967 -1.37931339 1.33207012 |
| C 1.01965997 0.86353773 0.90097776 -4.33371098 2.06311400 -0.59212198 |
| C 5.42760611 5.45080526 7.23707592 -0.72430862 -4.07384819 -3.18522954 |
| C 2.73566857 2.72645327 0.92137646 -1.55530522 1.19112886 0.90445793 |
| C 1.82241829 -0.02755937 1.74259033 1.07990546 0.00338692 1.59214580 |
| C 2.67508160 0.88324080 2.65258893 -0.76235891 2.42462721 0.06804633 |
| C 3.60181961 1.83126534 1.78792047 -0.56859946 -2.47904206 -0.47239079 |
| C 4.53262701 2.61816576 2.66556716 -0.65716526 1.91960628 0.91239262 |
| C -0.03584117 1.69017344 1.77936626 4.62838345 3.45126813 -0.59448303 |
| C 0.88566266 2.75092263 2.70679082 -1.24722830 -2.12876047 -0.13904841 |
| C 1.73229073 3.65970499 1.84455179 1.13015281 -2.65082603 -2.15829320 |
| C 2.70435508 4.44742616 2.62727840 -1.01989563 0.14688179 3.81718050 |
| C 1.76488980 1.83793770 3.66122969 0.06086704 -1.43849121 -5.61849181 |
| C 2.75241252 2.65080771 4.40276947 -2.53748815 -1.63418516 3.85066348 |
| C 3.57404459 3.47857843 3.58315874 2.07520539 3.12544263 -3.69695746 |
| C 4.45137020 4.43544850 4.37901517 -0.15524328 1.45901042 3.98005944 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.5231701524904 pbc="T T T" |
| C 0.02568004 -0.02663496 -0.05849577 -1.10752092 -0.07902855 2.23091584 |
| C 0.74813697 0.89037422 0.98036256 8.86464804 -3.89654998 -7.90924136 |
| C 5.43356341 5.32764580 7.10389002 -4.31729474 1.93768911 0.93592388 |
| C 2.69868885 2.62533097 0.90683973 -0.12770881 0.85599930 -2.20516855 |
| C 1.82180412 0.06134667 1.77849255 -3.98139359 -3.32426201 -0.18580831 |
| C 2.66506650 0.84785085 2.63390612 1.74437343 2.19752722 2.42138942 |
| C 3.55567630 1.80186851 1.82917943 1.49332335 -0.80105249 -1.63080570 |
| C 4.41859154 2.74988473 2.66169400 2.24380170 -2.73817415 1.22894004 |
| C -0.00106843 1.74613965 1.66228820 -2.04096754 3.79475353 8.43095571 |
| C 0.93595229 2.71209234 2.66118400 -0.18502669 -2.06913990 -0.50740024 |
| C 1.78684977 3.59279726 1.70537277 1.47230097 -2.49582135 3.22206344 |
| C 2.64879773 4.49846364 2.61253585 1.17082408 -2.32548980 1.58763943 |
| C 1.79817795 1.71567112 3.59032193 -0.47521850 1.82777054 -1.46414415 |
| C 2.67346811 2.59449369 4.51698730 -1.37026130 3.61174489 -4.28471216 |
| C 3.53027068 3.52648781 3.57702891 0.84837572 1.50042937 -0.49195536 |
| C 4.51618219 4.40795925 4.46183451 -4.23225572 2.00360425 -1.37859219 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.3122940181506 pbc="T T T" |
| C 0.02144089 0.03465521 0.00882207 -2.48651395 -4.14883830 -0.16163144 |
| C 0.87339872 0.85037058 0.89605736 -0.24733458 1.33624276 1.52775198 |
| C 5.29689352 5.20443288 7.15582870 1.23722439 6.67412682 -0.33159969 |
| C 2.72044704 2.55710360 0.84126349 -2.51301561 3.70668909 1.79869804 |
| C 1.81445782 0.10287476 1.78453989 -2.46311947 -4.65885129 2.55221775 |
| C 2.63885023 0.88260519 2.74399401 1.95951933 1.13430206 -2.17694322 |
| C 3.53470202 1.74354047 1.75936305 1.42273908 2.11269775 1.97180252 |
| C 4.41108407 2.68138369 2.75648419 0.73530704 -0.95736920 -2.99711547 |
| C 0.01615400 1.77088241 1.76890951 -1.95430410 2.61788607 1.64256104 |
| C 0.81359062 2.71940585 2.67135850 3.74038753 -0.87211987 -0.78229191 |
| C 1.77447612 3.72665585 1.79843775 -0.21120131 -7.85548805 -0.77388260 |
| C 2.63766074 4.43743250 2.73267264 1.28476668 1.52467951 -3.07390098 |
| C 1.78916368 1.71158633 3.61296190 -0.18783768 6.54095647 -1.82298829 |
| C 2.64184313 2.76891510 4.51275294 1.59981746 -3.34312800 -1.41520832 |
| C 3.54463414 3.63105122 3.57039313 0.77922870 -3.30730866 1.04717145 |
| C 4.50138920 4.48298711 4.41643250 -2.69566377 -0.50447741 2.99535889 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.9282927266927 pbc="T T T" |
| C -0.03217761 0.05149804 -0.01673866 2.63301084 -2.50390181 3.06007796 |
| C 0.87156757 0.84399383 0.91292995 1.36766654 3.64724722 -1.19036910 |
| C 5.45362665 5.29712380 7.13521157 -2.69235579 1.24501612 0.10797867 |
| C 2.74586123 2.67126821 0.91436864 -3.20186690 -0.73256444 -0.91098185 |
| C 1.73038037 0.02141542 1.77414293 1.95634710 -1.11826711 1.39450116 |
| C 2.72453687 0.95111934 2.80472853 -1.90566960 -0.98757145 -6.96016911 |
| C 3.59598211 1.79978992 1.79321946 0.29255645 0.26923447 0.48143080 |
| C 4.44109203 2.69217438 2.66048029 2.94909367 -0.86006113 1.57641321 |
| C 0.00842305 1.84938014 1.73317301 -0.41082519 -3.20856437 1.72336674 |
| C 0.94874414 2.74110603 2.66934676 -5.56596646 -3.89611880 1.63501280 |
| C 1.67740732 3.53660935 1.84834980 7.81747196 3.91963849 -4.77307929 |
| C 2.67410675 4.40878529 2.65001144 1.42816617 1.79166710 1.46655507 |
| C 1.82553125 1.81083687 3.55505381 -1.07448892 0.51100904 0.60787051 |
| C 2.65690904 2.65566229 4.41262995 1.90651601 3.05589194 3.01709860 |
| C 3.64776920 3.55088428 3.62785831 -2.49994951 0.87866667 -3.25968255 |
| C 4.53481633 4.50866589 4.43716943 -2.99970637 -2.01132219 2.02397640 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2618.3123155327976 pbc="T T T" |
| C 0.02018658 -0.00120967 -0.04518510 1.94156402 -1.02975993 1.35345631 |
| C 0.90796793 0.83279806 0.95113397 -0.32021973 1.79459584 -2.06480965 |
| C 5.32726974 5.36055839 7.14816509 1.31113284 -1.65387133 0.64578838 |
| C 2.66230489 2.70458486 0.86800489 2.59377374 -2.54469675 -1.43081209 |
| C 1.82706503 -0.06729893 1.78981922 -0.65031327 2.67243847 0.54852325 |
| C 2.77219680 0.84173364 2.64136290 -2.69483510 2.06517295 1.02996562 |
| C 3.59269562 1.79247918 1.80103163 0.27874756 -0.22182280 -0.48792901 |
| C 4.48320983 2.70698630 2.73073530 -0.17165695 -2.16413321 -2.17373500 |
| C 0.02049101 1.77143731 1.81712888 0.59191706 0.13594765 -1.40042627 |
| C 0.98674411 2.66861858 2.62652374 -2.32160589 -0.43234919 1.33854647 |
| C 1.83885428 3.56098135 1.67486666 -0.43974111 0.13059102 4.96331144 |
| C 2.71762136 4.43198394 2.67072365 -1.18574780 2.08775444 -0.51061026 |
| C 1.80009915 1.79302525 3.60247287 1.11374737 -0.84111621 -2.08060703 |
| C 2.65347600 2.70090565 4.44577308 2.63748842 -2.08398983 0.07838243 |
| C 3.60394082 3.59776862 3.52022834 -0.89601802 -0.66058149 3.00887364 |
| C 4.51304956 4.43195215 4.49915322 -1.78823261 2.74581985 -2.81791824 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2616.2945346429738 pbc="T T T" |
| C 0.01836425 0.09190928 -0.01117332 0.05641954 -5.39119128 1.31410890 |
| C 0.87428429 0.89077905 0.87659114 1.58344544 -0.63995275 0.91849642 |
| C 5.39049750 5.26968500 7.08131664 -0.77835324 3.10084307 3.98529524 |
| C 2.62186010 2.72276574 0.97728087 3.84906554 -1.69590734 -2.99631663 |
| C 1.77827765 -0.00844096 1.78700287 0.92603027 -1.02784908 0.81437441 |
| C 2.73334406 0.84538233 2.68716872 -2.49417455 2.76271046 -1.12705977 |
| C 3.61576033 1.80855500 1.79297934 -2.32551500 -1.88306523 -0.48784313 |
| C 4.50880285 2.54008875 2.70914408 -1.11659255 5.48828466 -1.84710396 |
| C -0.03270375 1.69196852 1.80906020 4.43088356 6.76829094 -3.00819204 |
| C 0.96043300 2.66837771 2.72289387 -2.01877505 0.04038228 0.40406113 |
| C 1.86411411 3.63274618 1.86549832 -5.12126286 -5.21228278 -4.15994701 |
| C 2.71235667 4.46252208 2.59515199 0.10654553 -0.25021087 5.62633316 |
| C 1.77119694 1.74133779 3.67554750 2.31333465 2.27811463 -4.72993410 |
| C 2.66645601 2.68141043 4.48632481 0.33733017 -0.14610994 -0.10810877 |
| C 3.56918043 3.65175284 3.53586781 0.67253687 -5.96186613 0.99196290 |
| C 4.46848089 4.42162682 4.39274933 -0.42091883 1.76980885 4.40987275 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.045125901995 pbc="T T T" |
| C -0.03058834 -0.00185184 -0.02146511 -0.21521403 -2.70664084 -0.32370743 |
| C 0.85712895 0.82143432 0.88759470 1.32250072 2.93098769 -2.28103181 |
| C 5.27526447 5.38850341 7.13812275 2.01609031 -1.91764941 -1.82833670 |
| C 2.60237269 2.65978970 0.85414235 2.12995835 0.05411378 0.80428951 |
| C 1.79945900 0.06702249 1.68974163 -0.26535776 -4.02527566 3.93045333 |
| C 2.68100157 0.88374348 2.70881720 0.53966862 0.73695049 -3.25321623 |
| C 3.57766023 1.74590180 1.76754750 -0.73535614 1.78131737 0.01728219 |
| C 4.41894920 2.72905069 2.67631573 1.37796433 -2.46236485 -2.03059751 |
| C 0.09505957 1.78046722 1.74807976 -6.20765882 -3.91731576 -0.48002723 |
| C 0.81606445 2.58509326 2.59604336 5.46641844 6.01869602 3.49276010 |
| C 1.79685655 3.59243658 1.70444054 -0.69930129 -1.09401440 2.50720363 |
| C 2.72000211 4.43459749 2.68258983 -2.45610473 0.76657809 -0.89946073 |
| C 1.86411134 1.82834205 3.55357375 -5.94853547 -4.46389911 -2.67839109 |
| C 2.63069075 2.56765947 4.42279286 4.01926364 5.95950252 2.57494451 |
| C 3.55644382 3.51764127 3.56043755 -0.40358959 1.95371043 -0.11116169 |
| C 4.46259295 4.44750763 4.42625036 0.05925316 0.38530338 0.55899664 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.6398405445 pbc="T T T" |
| C 0.00843264 0.02209693 -0.05451995 0.64661088 -1.21962416 1.44831977 |
| C 0.96229669 0.88682063 0.89269268 -4.19818448 1.53556145 -1.28915453 |
| C 5.38591130 5.36216128 7.18165755 -1.03301058 0.10893460 -2.14890276 |
| C 2.68960648 2.64462845 0.90982531 0.35090226 2.41022774 -0.89067681 |
| C 1.72631375 0.00542788 1.78183856 2.25388455 0.07850816 -1.48127516 |
| C 2.66484454 0.88532317 2.58115779 0.34445984 0.01767917 4.24594840 |
| C 3.53956417 1.78814242 1.79149298 1.26854224 -0.72531855 -1.49138448 |
| C 4.40736677 2.73853561 2.63194153 1.77624561 -2.90097288 1.74590684 |
| C 0.04847286 1.80485990 1.75118869 -1.56702894 -0.19200081 0.54947122 |
| C 0.98051566 2.61556835 2.72120800 -4.31196176 2.96104776 -2.57402714 |
| C 1.83352931 3.53346940 1.85312341 -1.27226700 0.46899899 -2.26893939 |
| C 2.66274805 4.47318514 2.68826641 2.01113142 1.48845754 -1.25579111 |
| C 1.77678473 1.82404060 3.60667468 0.48345734 -3.85731698 -1.19823231 |
| C 2.58782360 2.74046740 4.37562577 4.71847674 -1.31002650 3.39217953 |
| C 3.61862763 3.62333566 3.51245200 -3.63287346 -1.22836385 1.26503397 |
| C 4.43820961 4.40346511 4.44800426 2.16161507 2.36420857 1.95152319 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2617.2631681549024 pbc="T T T" |
| C -0.01540162 0.03898314 0.06551545 1.16840339 -1.65146786 -3.40472729 |
| C 0.96153422 0.86364165 0.88128908 -4.02676870 1.20265152 1.63142045 |
| C 5.26632864 5.31020697 7.18224321 4.76709556 1.91189219 -3.56964640 |
| C 2.75602943 2.61353289 0.86212679 -3.71203442 1.80790156 1.05883835 |
| C 1.78217983 0.01400807 1.74301987 2.20381126 -0.93649363 2.94650122 |
| C 2.69645338 0.86805811 2.67452771 -1.74560808 1.87989763 1.11418085 |
| C 3.59431465 1.78382131 1.76168099 -0.65510889 -1.42434114 1.20990255 |
| C 4.45326996 2.67083211 2.65674963 0.00336609 -0.46140344 0.35760564 |
| C -0.01293990 1.86343260 1.81154613 2.23714948 -3.30801160 0.16360014 |
| C 0.87697603 2.71009800 2.65855934 1.52388607 -0.10253770 2.34775119 |
| C 1.84215641 3.58548249 1.77813515 -2.67021730 -2.52345223 -1.70614625 |
| C 2.69763606 4.38020668 2.61891184 -1.65721994 4.30033445 1.63497012 |
| C 1.72380386 1.79064727 3.65362612 2.64382002 0.28571834 -3.95815029 |
| C 2.78681526 2.70715276 4.48379272 -6.49967533 -1.48539664 -0.69839421 |
| C 3.47694754 3.53986658 3.52761122 5.12957318 0.82399497 0.07220278 |
| C 4.42770796 4.45034314 4.43514583 1.28952785 -0.31928616 0.80009115 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2610.798284969727 pbc="T T T" |
| C -0.15834409 0.05983282 -0.08581956 4.72442397 -1.70328564 4.22872380 |
| C 0.91088995 1.05767684 0.81819928 -10.42603392 -12.47057812 11.16477184 |
| C 5.14807749 5.32762008 7.22207736 14.74645204 7.70043170 -9.26002398 |
| C 2.83191814 2.57688636 0.93148614 -7.27588170 5.13860419 -2.75960045 |
| C 1.74627534 -0.00847577 1.99504765 2.03265233 1.91735424 -8.66931996 |
| C 2.55501265 0.91204918 2.71266565 1.42096631 2.96099505 0.63791052 |
| C 3.65386321 1.79133887 1.80814412 -4.46403872 -1.53572935 -0.15480670 |
| C 4.42741866 2.69678051 2.64779489 -0.30403257 -0.74822221 4.76408171 |
| C 0.04972566 1.75393138 1.81366810 -3.28588519 1.86439901 0.20452595 |
| C 0.88940896 2.76533426 2.67113881 -4.35670077 1.12716699 -2.13668898 |
| C 1.64165745 3.66795401 1.71104153 8.91820466 -5.50658809 6.11083257 |
| C 2.62294896 4.41109743 2.78520531 -0.26854927 2.61880832 -3.83854766 |
| C 1.61264628 2.03452011 3.65148498 5.97475996 -6.12655230 -0.81680976 |
| C 2.69310938 2.67085885 4.48159483 -0.71260264 1.86742134 2.82422439 |
| C 3.60869021 3.61861754 3.61144880 -4.71880765 -2.65811048 -1.31237546 |
| C 4.46591678 4.44296329 4.44664855 -2.00492683 5.55388510 -0.98689808 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2614.48341974181 pbc="T T T" |
| C -0.01559255 0.09070163 0.04748464 -2.21432965 -3.39111329 -3.72143000 |
| C 0.65651901 0.94422225 0.90732904 10.56608403 -1.24912141 0.14366071 |
| C 5.34900371 5.31941898 7.22392970 -0.53119169 0.24716257 -3.00650103 |
| C 2.75105227 2.61342015 0.92431438 -3.65931804 2.94712163 -2.55474669 |
| C 1.70576750 -0.11036938 1.73336268 0.43280864 7.09282627 4.18614168 |
| C 2.74424170 0.96800000 2.71629718 -3.92757343 -1.58807343 -1.69536073 |
| C 3.62500791 1.82479450 1.73218177 -1.17905316 -1.41122311 5.28303726 |
| C 4.49330412 2.73928295 2.73559366 -0.92486941 -3.54015867 -0.99411388 |
| C 0.09511304 1.84016459 1.81161600 -7.60668898 -0.43876821 0.66830560 |
| C 0.97736209 2.67312862 2.60470022 -3.24039799 1.67108513 3.05346482 |
| C 1.77045489 3.50740825 1.72948598 1.84130304 3.09873888 0.02382154 |
| C 2.66368884 4.39535683 2.65061325 -1.55557827 2.39456149 0.70033796 |
| C 1.63201111 1.80056375 3.56709680 6.64968101 -0.57600501 -0.16223154 |
| C 2.60988320 2.72798983 4.53375597 1.15222188 -3.27311657 -3.67032571 |
| C 3.43839545 3.50598242 3.50546889 2.94723604 2.34848987 2.98730593 |
| C 4.38355825 4.52510844 4.44324427 1.24966597 -4.33240666 -1.24136618 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2611.4892106384677 pbc="T T T" |
| C -0.02116117 -0.16030892 0.05083343 0.74112545 8.30013586 -0.96304311 |
| C 0.79260929 0.89654466 0.91394036 4.88005188 -2.38220630 -3.49183810 |
| C 5.45935317 5.24579475 6.89243970 -9.43702574 6.97323238 10.55866048 |
| C 2.68995833 2.81929125 0.99086571 -0.16805663 -6.87874815 -3.74606710 |
| C 1.80027293 -0.03933096 1.84807008 -1.44608548 3.76391493 -3.26224594 |
| C 2.59736653 0.92985879 2.71568781 4.28108896 -2.95080654 -2.31849948 |
| C 3.65181716 2.00427303 1.81489341 -10.04399096 -11.83125890 -6.98851837 |
| C 4.41803337 2.67320429 2.53372411 8.68673276 5.56884610 12.32999400 |
| C -0.05557703 1.75075763 1.74157311 2.55876738 1.73731035 0.25156173 |
| C 0.90393838 2.60945668 2.76493272 -3.04553965 3.16167951 -5.75853343 |
| C 1.78351662 3.56625638 1.75726857 -2.26554579 1.99712481 2.12506425 |
| C 2.68766561 4.52475835 2.60587988 3.15969771 -7.73200383 -0.75443605 |
| C 1.73085077 1.75920213 3.45933063 2.10078711 -0.86193392 7.05752732 |
| C 2.60970967 2.63715250 4.52870163 2.11282554 2.23556080 -3.56746559 |
| C 3.58800524 3.58248757 3.63507219 -1.80974787 -0.85494643 -1.92068640 |
| C 4.44776061 4.48998762 4.45049271 -0.30508467 -0.24590093 0.44852555 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2612.873572634502 pbc="T T T" |
| C 0.02122902 -0.04662077 -0.19510538 -0.14335938 2.73748355 8.89927773 |
| C 0.88100785 1.00556993 0.96584726 1.57632888 -2.38270047 -3.38787884 |
| C 5.42773222 5.44939104 7.14109321 -7.00541386 -4.06897826 -1.21141179 |
| C 2.69103559 2.62583819 0.86646430 2.49138568 1.76773783 0.31226627 |
| C 1.83276179 0.09631086 1.77234456 -4.70504658 -4.46648384 0.36636360 |
| C 2.63923513 0.89179223 2.72334687 1.65026870 -3.41760235 -3.85221951 |
| C 3.45149198 1.59980575 1.73945720 5.51156447 6.65723183 0.31318416 |
| C 4.36109332 2.63459898 2.66342779 2.46554479 1.73233064 -0.61575326 |
| C -0.03625987 1.89969751 1.80963981 5.72775551 -8.50708868 2.79216966 |
| C 0.91578791 2.72502694 2.58414363 0.82018716 -2.59310551 2.81276857 |
| C 1.86662905 3.56093923 1.83713865 -2.96495995 -1.58137879 -5.56071832 |
| C 2.58950165 4.33444978 2.74068154 2.52539727 7.71588429 0.53130071 |
| C 1.81361286 1.71133612 3.49742720 -2.11240670 3.71154617 5.51907106 |
| C 2.76528508 2.58009719 4.59016433 -8.48300874 8.34084673 -8.72051579 |
| C 3.49495061 3.61807172 3.54071078 4.71389889 -5.95090089 2.55696452 |
| C 4.50700549 4.41522131 4.44572692 -2.06813614 0.30517774 -0.75486903 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2612.522666570484 pbc="T T T" |
| C 0.00327363 -0.08017502 0.05926607 -0.81074529 2.97512018 -3.91654725 |
| C 0.85069292 0.87346203 0.81220213 -1.20351773 -2.76655015 6.25339671 |
| C 5.14551387 5.33521836 7.32701003 10.38299723 5.15907224 -10.20342745 |
| C 2.73801855 2.67370949 0.87071883 -5.84030843 -2.40045060 3.87596700 |
| C 1.78529733 0.04376962 1.68903515 1.90480546 -1.93938887 3.73606499 |
| C 2.76439599 0.94898047 2.73270518 -3.81537379 -3.77546485 -2.03729575 |
| C 3.60207839 1.78506957 1.83732908 -0.40788744 1.58382597 -1.41418013 |
| C 4.50609546 2.64692698 2.62936203 -0.77998692 1.48557610 2.94164441 |
| C 0.00814838 1.90742190 1.68437151 1.48430932 -7.60074150 6.65473375 |
| C 0.77434794 2.68843111 2.67932125 6.51049968 -1.30936907 -1.19133301 |
| C 1.79736755 3.58651661 1.76564395 -0.25322806 -0.02211047 0.98619977 |
| C 2.79443927 4.33067801 2.60897039 -5.62265777 4.35447548 -0.16946637 |
| C 1.77523985 1.65204509 3.55293209 -0.39927296 5.58493401 0.66075144 |
| C 2.80816787 2.67692107 4.47720662 -9.39921996 2.54198475 -4.06188458 |
| C 3.46618712 3.51769147 3.53698466 6.42606847 1.88822903 -0.38163261 |
| C 4.43333334 4.56128204 4.50336563 1.82351845 -5.75914227 -1.73299064 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2611.928959973782 pbc="T T T" |
| C -0.08891663 0.01972046 0.03985786 6.77450196 -2.61958891 1.24569258 |
| C 0.98296199 1.01819329 0.81054249 -8.80826552 -6.85188217 7.90351346 |
| C 5.28563193 5.24989417 7.11527899 6.97312696 8.49119745 -2.53402770 |
| C 2.71255895 2.75423712 0.88567401 -2.77915807 -3.57876148 3.80190608 |
| C 1.75791225 0.01214060 1.71668884 1.85115551 2.12317166 2.71224354 |
| C 2.84241347 0.76313730 2.69002946 -7.52041557 7.24238535 -4.73919522 |
| C 3.72888880 1.78404427 1.76829711 -6.92575077 2.03701421 1.79701319 |
| C 4.43015480 2.66081903 2.78507819 4.75542557 -2.30961323 -7.48398045 |
| C -0.17694896 1.90617490 1.66958355 6.61927771 -4.39657731 4.91706961 |
| C 0.87041793 2.64091066 2.72233444 -2.11724552 0.57676477 -1.00820919 |
| C 1.65565014 3.60397411 1.94544508 3.05814654 -1.30121095 -6.77000818 |
| C 2.56619631 4.47392694 2.62229166 3.65558737 -0.19053168 0.76090058 |
| C 1.81757103 1.78503199 3.51568148 0.51597667 -0.43473414 1.00368122 |
| C 2.71428014 2.81959821 4.44347808 -3.68835069 -2.77485610 -3.06503376 |
| C 3.62458089 3.46353850 3.49048547 -4.47827415 9.12383952 4.28207113 |
| C 4.49654295 4.57747968 4.48719952 2.11426150 -5.13661698 -2.82363663 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.3194356880213 pbc="T T T" |
| C -0.02504468 -0.00005675 -0.10003269 3.85217220 -0.06970829 4.24293043 |
| C 0.94011123 0.96233680 0.85558281 -3.14727799 -2.95453849 0.65569356 |
| C 5.31289720 5.37177081 7.09906319 4.44415149 0.41204569 2.87194614 |
| C 2.66995966 2.84322791 0.87198803 1.77182717 -6.35464371 -0.18043599 |
| C 1.75483283 -0.05180323 1.84303542 -0.09606340 3.08347655 -0.85067017 |
| C 2.66075244 0.83980033 2.78095456 1.72335465 1.53793407 -7.85530191 |
| C 3.68056854 1.73546624 1.63417696 -4.36060731 3.35420946 5.46288729 |
| C 4.53935158 2.62047993 2.73850030 -6.46942475 3.38169482 -5.17198072 |
| C -0.15760835 1.85490790 1.68660647 10.06667093 -0.41346751 0.36471937 |
| C 0.95021133 2.67639216 2.59893512 -2.34603292 -0.07746737 1.92695218 |
| C 1.75093722 3.62190580 1.79197170 2.97497646 -1.32874748 -1.08223231 |
| C 2.72200327 4.61686563 2.55011091 -3.92683630 -5.57483111 5.68959081 |
| C 1.91287728 1.79184862 3.49509765 -5.57147094 0.80995571 2.53823840 |
| C 2.56882525 2.66012062 4.53248249 0.83518750 4.05575738 -6.42760239 |
| C 3.55679643 3.68789265 3.45090632 0.94764246 -3.76158834 2.87015717 |
| C 4.45778328 4.35855896 4.48784093 -0.69826976 3.89991838 -5.05489186 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.114924569039 pbc="T T T" |
| C 0.07095090 -0.03366094 -0.20833710 -3.51476927 2.68739639 10.63449777 |
| C 0.90766601 0.92668908 0.92409368 -0.79583083 -2.70522468 -1.68434457 |
| C 5.44936304 5.26481630 7.18841794 -3.64677439 3.85031612 0.75357705 |
| C 2.77065092 2.53296314 0.91732220 -3.62130606 5.51532188 -1.35216150 |
| C 1.74316566 -0.00652178 1.81131434 -1.10454410 -0.20190085 -0.52139450 |
| C 2.63627199 0.83769350 2.67798244 -0.00994555 -0.06823017 -0.14047974 |
| C 3.48002065 1.69663418 1.83784992 4.12328564 1.79285340 -0.85265507 |
| C 4.36684683 2.72855532 2.71225755 4.22436192 -5.17264587 -1.35283975 |
| C -0.13806444 1.72929505 1.87902893 9.01425469 5.75543731 -6.83192217 |
| C 0.81325693 2.63809784 2.71221517 7.41565567 -2.19060453 -5.23785010 |
| C 1.84617133 3.54687718 1.73569930 -1.27028185 -0.33801948 1.43742780 |
| C 2.78903988 4.59786249 2.75355889 -7.45202111 -11.99054549 2.45112424 |
| C 1.79032568 1.71883881 3.50056488 -2.49769337 2.06703751 4.71381250 |
| C 2.71705133 2.70872211 4.57087845 -3.99291934 -3.23252629 -3.04580936 |
| C 3.61903623 3.44675394 3.65115608 -2.38148408 5.32578418 0.46562082 |
| C 4.37890545 4.42803283 4.47876638 5.51001178 -1.09444917 0.56339632 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.2472487783607 pbc="T T T" |
| C 0.15965339 0.24879349 0.04853793 -7.69224453 -9.12436634 -4.48777670 |
| C 0.87709432 0.93451057 0.96276255 5.85726050 2.04401353 -0.79076421 |
| C 5.32484712 5.49411734 7.15240626 4.26251402 -5.03174112 0.93345665 |
| C 2.71506960 2.72852429 0.92547714 -0.07599773 3.05595005 -1.26411634 |
| C 1.85061553 -0.04938036 1.73883597 -2.49559458 1.79980721 3.98814017 |
| C 2.58723793 0.92691028 2.73756530 6.02959468 -0.70124093 -2.00429511 |
| C 3.60362226 1.91745970 1.78305252 -2.49292063 -4.94991290 -0.62618140 |
| C 4.51224975 2.58791415 2.64428240 -2.08674965 6.79526080 1.99364945 |
| C 0.05564311 1.85142846 1.75998276 -2.22833188 -5.63797178 3.12931240 |
| C 0.88602208 2.55382039 2.64668787 3.90625924 9.05099371 3.57739674 |
| C 1.85473084 3.61301663 1.82355356 -3.32903372 -1.52874880 -2.21086329 |
| C 2.67923221 4.45931554 2.62242458 1.18707217 0.34070243 5.27046687 |
| C 1.83940640 1.81717806 3.60636193 -5.81429323 -3.81225735 -1.61879838 |
| C 2.63316735 2.50298292 4.54652259 2.96261382 8.65591756 -3.31909923 |
| C 3.52869327 3.49797831 3.62247860 1.52803043 2.94064322 -1.62147850 |
| C 4.42738940 4.54354533 4.50811099 0.48182135 -3.89704903 -0.94904885 |
| 16 |
| Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.802795351503 pbc="T T T" |
| C 0.05468566 -0.10927649 0.09695555 -3.74856184 -0.11723464 -2.75049437 |
| C 0.91265023 0.86220800 0.90322105 -4.26474805 1.01376175 -3.34171364 |
| C 5.20840164 5.38319282 7.05165094 6.44420016 -3.66306748 4.61400609 |
| C 2.56703672 2.55346147 0.98076511 4.19682873 2.43403051 -2.82553796 |
| C 1.73315914 0.12269814 1.74063610 3.27666855 -6.86502463 3.38098134 |
| C 2.53866166 0.80242815 2.77411523 7.30888902 1.03532586 -3.24520826 |
| C 3.55452842 1.73963728 1.79630165 -1.40768964 -0.43289169 1.03607405 |
| C 4.49889318 2.76464216 2.79113033 -2.59827471 -2.38641083 -8.84820120 |
| C -0.02878140 1.67741640 1.75042293 -0.52184650 2.74885478 -0.25893874 |
| C 0.91257255 2.59814944 2.59867810 -2.16650557 3.08557431 1.64640510 |
| C 1.81100309 3.56310811 1.78612387 -4.20450605 -0.77390548 -2.38226673 |
| C 2.61457055 4.44031846 2.60131158 1.41105598 -0.54973141 2.58652374 |
| C 1.85471596 1.86632007 3.41930530 -5.13401914 -4.89448092 4.54871213 |
| C 2.60088936 2.55552795 4.40674857 3.47681720 4.69172955 1.20263687 |
| C 3.56032531 3.45102865 3.49325162 -3.68135446 6.35424005 5.54056986 |
| C 4.37843379 4.47533183 4.46429800 1.61304579 -1.68076945 -0.90354879 |
|
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