256 Lattice="12.960315576833132 0.0 0.0 0.0 12.960315576833132 0.0 0.0 0.0 12.960315576833132" Properties=species:S:1:pos:R:3:forces:R:3 energy=-612.6215110183128 stress="-0.004576102955639899 0.00633692985743754 -0.0037603609479527947 0.00633692985743754 0.0011661715108640936 0.0016947405510583714 -0.0037603609479527947 0.0016947405510583714 -0.006028022129929817" free_energy=-612.6215110183128 pbc="F F F" H 0.01384050 0.01309412 0.01120455 0.57129334 0.57413748 0.49818652 H 1.59856124 1.59208042 0.00858740 0.00361833 -0.02816778 -0.05427822 H 1.63160156 0.01353252 1.65060449 0.04002129 -0.14587330 -0.08950448 H 0.01512061 1.62297402 1.61684159 -0.14157505 0.06715916 -0.10583745 Ni 3.24892026 0.00397572 0.03102733 -0.63127438 0.59378647 0.06410927 H 4.84194608 1.61640491 0.01518844 -0.09635168 -0.08729905 0.26486172 Ni 4.85105916 0.02191605 1.56956442 0.61950755 -0.06714872 0.44362015 Ni 3.25058558 1.61332213 1.64235497 -0.59489702 -0.84622143 -0.10898744 H 6.46777044 0.02198327 0.04043277 0.12813320 -0.02585708 0.15218652 Ni 8.10112308 1.62287540 0.02366726 0.17488429 0.01886228 -2.00477240 Ni 8.04446477 0.02802972 1.61729013 0.45263622 -1.01851101 0.67145081 Ni 6.47765818 1.64432836 1.62179236 -1.08373020 -0.23470850 1.28087159 Ni 9.69933339 0.01538298 0.00908935 0.65923720 -0.13453839 -0.00166376 H 11.35527890 1.65532736 0.02876745 -0.32081376 -0.24706621 0.08837564 H 11.33028695 0.01073599 1.65461494 -0.21669544 0.27432493 0.00826883 Ni 9.72798835 1.63086578 1.60942167 1.16683030 0.53477227 0.79267337 Ni 0.00772835 3.25528005 0.00799041 0.27618153 -0.58481516 0.49612215 Ni 1.59729344 4.85721885 0.00171362 -0.48820154 1.12259132 -0.08592550 Ni 1.65083819 3.26843942 1.60139128 -1.79722952 -2.16966676 -0.51467863 H 0.01776791 4.86695748 1.57555537 0.03216851 -0.26023169 -0.11576806 H 3.22057934 3.22964910 0.04549536 -0.17116385 0.13234111 0.24520837 H 4.88216138 4.87088079 0.01296484 0.10602763 0.17994948 0.06685354 Ni 4.86059671 3.24894805 1.61524173 0.92166022 0.73995766 -0.09254681 Ni 3.22175547 4.85535332 1.64437222 1.43293476 1.95278991 -0.61005631 Ni 6.49286845 3.24033963 0.01049031 -0.53823204 1.52188839 -0.85531223 H 8.08181417 4.88537326 0.01680571 -0.04184474 0.06983028 -0.05354493 Ni 8.11443464 3.23966019 1.62734485 -0.01491704 1.23054569 1.36315606 H 6.47732642 4.81484020 1.62180943 -0.12363001 -0.03860865 -0.22678434 H 9.72743691 3.25211406 0.00491309 -0.04155636 0.05009356 0.12476238 Ni 11.32154789 4.89324098 0.01077664 -0.27910152 0.20420870 0.45296846 H 11.33728544 3.24708975 1.57078040 0.04279567 0.03106380 -0.00127429 Ni 9.73246237 4.86649920 1.63789571 0.01075763 0.37308609 1.09819028 H 0.01703914 6.52167176 0.02453123 -0.01838679 0.13919730 -0.15202809 Ni 1.60485087 8.08797903 0.00041499 -0.60334431 -1.61260485 -1.35367372 H 1.64008664 6.46717514 1.63144715 0.10818373 0.12215373 -0.05378530 Ni 0.00443515 8.09901505 1.61251456 -1.05385432 -1.32464770 -0.52652831 Ni 3.24138459 6.50371927 0.00423674 0.54812459 -0.25760045 -1.02788630 H 4.88029801 8.12600295 0.04495361 -0.05546769 -0.18590683 -0.05644885 Ni 4.86946288 6.52230668 1.60872403 0.76307941 -0.20844403 0.71866563 Ni 3.23777739 8.10250147 1.60375657 1.47761784 -0.86329258 1.18631982 Ni 6.48017901 6.48859295 0.00000765 0.56749189 0.17265250 1.19905502 H 8.10839976 8.08697422 0.02367095 0.10228555 0.06760092 -0.06080882 H 8.04412387 6.47805846 1.67437652 0.07885958 0.14069265 -0.00493908 H 6.47133314 8.08595882 1.56941201 0.09972083 -0.09186120 0.04852019 Ni 9.69525422 6.51241610 0.02627669 -1.18704593 -0.12534491 -0.49331999 Ni 11.35397533 8.08819160 0.00449641 0.58955883 -0.32291302 0.47071739 H 11.33178823 6.49217253 1.58922108 -0.15166167 0.08940174 -0.41586111 Ni 9.70427820 8.08589512 1.60445366 -0.05122480 -0.52599467 1.02381853 Ni 0.02193936 9.68934299 0.01797323 -0.88196746 0.92004719 -0.58577704 Ni 1.64217247 11.35453108 0.02633368 -0.68773727 0.65783484 -0.62384532 Ni 1.62070313 9.73528924 1.59281149 -1.20018449 1.56659065 1.35802108 H 0.03944641 11.35991242 1.55962674 -0.01498001 -0.09649581 -0.21950533 Ni 3.23118411 9.70860215 0.01599416 2.03653199 -0.02256826 -1.29214682 H 4.88398455 11.33365791 0.01633076 -0.10489422 -0.09143274 -0.12676643 H 4.87979270 9.69572530 1.64797274 -0.25473727 0.22409012 0.08261307 Ni 3.21814587 11.32058932 1.66725838 0.57624588 1.12208045 0.08758055 Ni 6.49465127 9.70985070 0.02837281 -1.10297209 -1.08598261 0.77116252 Ni 8.12429896 11.33040621 0.03082761 -0.55189892 1.11629490 -0.78497828 Ni 8.10817641 9.75896124 1.60592287 -0.46053708 -0.60630927 1.24003081 H 6.51578523 11.31435467 1.59305906 0.19380895 -0.11701440 -0.16709141 Ni 9.73987996 9.73028351 0.01092202 0.67548523 -0.20537134 -1.01055332 H 11.35387572 11.31906469 0.00654215 -0.41110707 -0.16105875 0.13432468 H 11.35886961 9.71430147 1.62065927 -0.06011084 -0.09603985 0.00131499 Ni 9.70844673 11.34623922 1.64534428 0.99966023 -0.11165402 0.99402153 Ni 0.02597296 0.00228996 3.26000203 1.03252461 0.95895112 0.15082550 H 1.60800148 1.61415183 3.26024009 0.16415923 0.12460303 -0.05738005 H 1.61665476 0.03124349 4.88961864 -0.12520106 -0.08491766 0.21726043 H 0.01711084 1.59928226 4.83605434 -0.15936080 -0.22859655 0.05517957 H 3.25442135 0.05120246 3.26971019 0.22934292 -0.10499867 -0.03095173 H 4.83209370 1.56576771 3.22373319 -0.00675081 -0.21221549 -0.24353815 Ni 4.80297485 0.01849095 4.88780393 0.56147729 -1.78092491 -2.13206540 Ni 3.18842935 1.58995363 4.84228933 0.12456588 -0.53912592 -3.04037472 Ni 6.50138662 0.00182667 3.24298260 -0.67932804 -0.41817311 0.16238110 H 8.07862515 1.64381385 3.25959552 -0.31010858 -0.36793991 -0.28564895 Ni 8.11328686 0.03300943 4.84368017 1.67180562 -0.39388704 -0.85879060 Ni 6.46226952 1.59310986 4.88216470 -0.27948740 3.38319139 -2.13846941 H 9.68290462 0.04660716 3.23902660 0.01992919 -0.00986768 -0.04412555 Ni 11.33331690 1.65535925 3.25655037 -1.09919342 -0.22372031 0.22417173 H 11.30696443 0.00962816 4.89143170 -0.11796573 0.54308251 -0.39731614 H 9.70694525 1.65583047 4.88309742 0.01060316 -0.24762634 -0.02763196 H 0.04749933 3.25946505 3.26993735 -0.01385406 0.10361699 0.00267620 Ni 1.63222358 4.86413042 3.22002246 -2.03246255 1.20838000 -1.11611760 Ni 1.59486619 3.27114220 4.88694268 -3.32122032 -1.15347625 -1.40477291 H 0.00712987 4.86191423 4.83193518 0.14086398 0.28833424 0.00469404 Ni 3.26294862 3.22561571 3.21687396 1.92855211 -1.10361972 1.64639670 H 4.85471204 4.88137886 3.23466857 -0.01408793 0.06207202 -0.12519729 H 4.84549972 3.23422347 4.86246725 -0.23030468 -0.06859846 0.20048849 Ni 3.21463611 4.86816538 4.84820626 4.38502066 0.68682552 -1.46755420 H 6.46555931 3.21843222 3.24168823 0.04389367 -0.05953051 -0.11742814 H 8.12145227 4.89269904 3.24760518 -0.00988767 -0.05324610 0.01770671 H 8.10162727 3.20532307 4.89474595 -0.16790691 0.18090313 0.30217386 Ni 6.47137893 4.86626672 4.85283958 -0.42802036 -0.98847288 -0.20002439 H 9.69638060 3.24210749 3.28621777 0.12918740 0.00352667 -0.27632527 H 11.30256239 4.89468425 3.23051357 0.00646049 0.09907120 0.15581168 H 11.35109164 3.27083181 4.90555647 0.12530554 0.16244528 0.00055338 Ni 9.74439433 4.87985387 4.86237027 -0.93422000 -0.74991630 -1.75178917 Ni 0.03080538 6.49046122 3.22216811 -1.05285636 -0.58059189 -0.07085493 Ni 1.58851428 8.09617805 3.25409861 1.11175962 -0.48077039 1.39047775 Ni 1.65409579 6.46198934 4.83999937 -0.32072033 1.58651311 -0.80613069 H 0.01420951 8.09964700 4.86982253 0.07669610 -0.30135629 -0.08964070 H 3.19249405 6.52356633 3.23348160 -0.30122382 -0.14008680 -0.13214836 H 4.87941969 8.07871833 3.20824416 0.08469933 0.00442029 -0.16107713 H 4.86990138 6.46809246 4.85567665 0.16694858 -0.33620535 0.02045785 H 3.26729953 8.07044472 4.82817718 -0.26832858 0.01942552 0.05923548 Ni 6.45877357 6.49581741 3.26438708 0.00479768 0.11961150 -0.40432805 Ni 8.08447654 8.06886506 3.24630987 0.69893143 -1.57040971 -0.03183444 H 8.12119421 6.50425148 4.84394091 0.08419224 -0.22381731 -0.00489214 H 6.47872031 8.09893187 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3.20922511 6.45131530 6.50201207 2.98208952 0.95001528 1.22229176 H 4.86315161 8.06492141 6.46646923 0.13231547 0.16991229 0.13202161 H 4.80548499 6.49231401 8.08112045 -0.00956978 -0.05067871 0.29173969 H 3.24767017 8.13633370 8.08230934 -0.15972664 -0.12642453 0.01424743 H 6.51065345 6.50837247 6.49059334 0.11616455 -0.22969922 0.02301391 H 8.06239978 8.07814212 6.47342949 0.14483748 0.39473854 0.06059529 H 8.16407503 6.44175007 8.13715276 0.07270462 -0.02426091 0.02575097 Ni 6.51581930 8.12527485 8.06318422 -0.00165377 -2.22781521 -0.15328991 Ni 9.74203464 6.49493418 6.50040287 -0.64174939 1.33416151 1.89337541 H 11.29781157 8.05889247 6.43726871 -0.10764546 -0.02838446 -0.16152527 H 11.29772605 6.46203999 8.07621388 -0.03235899 -0.20484505 -0.11131943 H 9.74447270 8.13678564 8.11294650 0.11662144 0.23595811 0.06178110 H 0.00408262 9.67445878 6.50751098 0.03442610 0.20870980 -0.11554527 Ni 1.63405676 11.35499658 6.46121240 0.28217465 -1.23742077 0.32619296 H 1.65216450 9.74812190 8.12831362 -0.07475649 0.10261474 -0.01685750 H 0.03751328 11.34359867 8.10823418 0.14960328 -0.13010041 -0.02442250 H 3.23417150 9.71749055 6.47763194 0.06128634 0.34961182 -0.13737340 Ni 4.86027699 11.31961362 6.44973600 -1.69080280 1.85298021 0.74435664 Ni 4.84712031 9.73394340 8.11671732 -2.28412158 -1.08420138 0.02428960 H 3.21725629 11.32093730 8.10680631 0.04243024 0.05454792 -0.09578354 Ni 6.48590494 9.74599921 6.49828283 -0.16835998 -2.61170386 -1.19177717 Ni 8.12040165 11.31358391 6.49953858 1.06860039 2.96120269 0.32077554 Ni 8.07947866 9.74155132 8.07371059 2.80394449 -1.95301716 0.42914948 Ni 6.45265250 11.36781426 8.14922372 -0.93121920 2.80493590 0.01194241 Ni 9.74262574 9.76079360 6.45394994 1.45848221 -0.08938045 0.57957296 H 11.36378068 11.32681775 6.49219190 -0.02755131 -0.27804369 0.25008414 Ni 11.32693849 9.76147062 8.07650923 -0.17257238 -0.28152953 -0.08984110 H 9.70206203 11.32262270 8.14468336 -0.03478113 -0.34419320 0.12750842 H 0.02924344 0.03768682 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2.24187123 Ni 8.08516096 11.37087752 9.68681356 1.24685114 1.86345559 0.33470322 Ni 8.07486682 9.72922740 11.36468183 -0.18122708 -0.85416605 0.34740613 H 6.46096386 11.31351903 11.33729620 0.08071995 -0.20111948 0.04110158 Ni 9.73534642 9.71974114 9.70500126 -0.41505504 -2.00488238 -0.61065310 Ni 11.32810312 11.36494769 9.72928339 0.00836519 0.84410532 -0.60878605 Ni 11.36687950 9.75081493 11.33527600 -0.06653644 -0.67415276 0.02413940 Ni 9.71726720 11.35727398 11.35552000 -0.05205405 0.76934239 0.72996219