108 Lattice="11.943228070308939 0.0 0.0 0.0 11.943228070308939 0.0 0.0 0.0 11.943228070308939" Properties=species:S:1:pos:R:3:forces:R:3 energy=-505.80111324749635 stress="-0.0001230641851062435 0.00038808682217459414 -0.005087143780483337 0.00038808682217459414 -0.0022663727913764652 -0.0035502817963933356 -0.005087143780483337 -0.0035502817963933356 -0.007198449929374895" free_energy=-505.80111324749635 pbc="F F F" Zr 0.06095984 0.04657540 0.01975601 0.00655237 -0.21795118 -0.94116199 Ni 1.96395977 2.00396957 0.02361929 0.15571293 0.38241551 0.81490472 Zr 2.03269308 0.01325191 1.98311237 -0.11556701 -1.12938799 -0.03712062 Zr 0.00599723 1.96678433 1.95796378 -0.92958425 1.08097795 -0.72576418 Zr 3.97234771 0.01763473 0.05949681 0.86306479 0.97802336 -0.09426016 Ni 5.97154071 2.05788987 0.00384659 -0.22321457 -0.02980839 0.68919634 Ni 5.92532057 0.01064981 2.00258063 -0.24337586 0.74540112 -0.00474207 Ni 3.99396879 1.98901383 1.99089748 0.39176894 0.19783198 -0.55790674 Zr 7.93914201 0.00848335 0.02977558 -0.96622743 -0.91517222 -0.01275724 Zr 9.91908600 1.96654287 0.03429752 1.97394046 -0.82384998 -1.15523633 Ni 9.95764025 0.00331156 1.99261038 -0.62974452 0.66268340 0.17563866 Zr 7.93335306 1.96899356 1.95495276 -2.86164677 -1.73083635 1.26629735 Ni 0.02970394 4.03626219 0.02355565 0.64287230 -0.26599820 0.91522027 Zr 1.95603101 5.98840837 0.01496296 -0.64240134 -1.07582154 -1.07396845 Ni 1.97435706 3.99149609 1.95502600 -0.16525214 -0.12463903 -0.42296085 Ni 0.00812508 5.92464102 1.96541705 0.75403264 -0.18382859 0.14073077 Ni 4.04453942 3.96591580 0.01533223 -0.11920703 -0.45124557 0.68999462 Zr 5.95868123 5.94833025 0.01847285 0.37317858 1.10437964 -0.05234794 Ni 5.92788073 3.95022347 1.95514705 0.28564902 -0.23693421 -0.13768625 Zr 3.97965813 5.99877330 1.98565353 1.15465705 -1.37735486 -0.32693673 Zr 7.96538930 4.00253339 0.03421878 -0.92150236 0.94172261 -1.26315257 Ni 9.93397789 5.95895533 0.02723797 -0.90126631 0.49442285 0.74165974 Zr 9.92177182 3.98285439 1.96253829 2.04375245 2.65032927 0.24748683 Ni 7.95417168 5.94178007 2.04912128 0.14346475 0.30281113 -0.35898973 Ni 0.03393899 7.94729774 0.02484044 0.33146073 0.10364270 0.60647008 Zr 1.99693485 9.88773824 0.03245256 -0.66328491 0.06600892 -0.96928291 Zr 2.01549255 7.92969157 2.01192529 -3.27567145 0.21333219 0.77622940 Ni 0.02177548 9.96400646 1.99865129 0.87517733 -0.76169050 0.01424634 Ni 4.02763686 7.95109038 0.03090115 0.10941876 0.39187540 0.39987984 Ni 5.92184515 9.91342250 0.03658529 0.11914490 -0.95237820 0.68845250 Ni 5.97981888 8.00300469 2.01787103 0.06058287 0.16727358 -0.65749860 Zr 3.95132417 9.92714124 1.99532887 1.97182556 1.39187355 -0.16030460 Ni 7.95515938 7.96908818 0.03121235 0.21739379 -0.06032244 1.08846933 Zr 9.98373058 9.92088071 0.00723997 -0.25137511 -1.06900854 0.33945111 Ni 9.98495070 7.93332756 1.97399020 -0.94634515 -0.20033319 -0.16029845 Zr 7.96341150 9.97407104 2.02053088 -0.78844472 -0.03513508 -0.34064590 Ni 0.00064938 0.01097387 3.99658575 0.62538671 0.57137382 0.22827879 Zr 2.02375792 1.97080792 3.98197409 -1.45050279 0.01616827 0.56142242 Ni 2.01243444 0.00866537 5.96576051 -0.40800474 0.43234880 0.27553272 Ni 0.03708365 1.96081089 5.93303243 0.77810986 -0.13933516 0.14836915 Zr 3.95098019 0.03495452 4.00940899 1.14589612 -1.55718581 -1.11307645 Ni 5.91205018 1.97547890 3.98726038 0.30557395 -0.63243276 -0.69216353 Zr 5.94067254 0.05768951 6.04045100 1.11597717 -0.38948579 -0.13611851 Zr 3.96150391 1.98604722 5.94564036 -1.05308884 -1.00278295 2.32294524 Ni 8.02304675 0.03924814 3.95261100 -0.25016593 0.53516170 0.16947288 Zr 9.92927202 1.97168407 4.00581550 1.19049795 -0.78824471 0.61061063 Zr 9.97022857 0.02517939 5.97966678 0.04533290 -0.82273884 -0.69556218 Ni 7.98825458 1.98987820 5.96766230 0.03271197 -0.12614465 0.15518275 Zr 0.03110725 3.95764884 3.99780552 -0.16794131 0.90682441 -0.15802308 Ni 2.01559598 5.98267182 3.93498958 -1.03140537 -0.27896413 0.22451734 Ni 2.01837201 4.03193494 5.94300196 -0.68206032 -0.03208884 0.57967775 Zr 0.03916981 5.99466234 5.97791860 0.79413527 1.76295294 -0.07572383 Zr 3.99389489 3.96993272 3.94437783 -0.18372874 0.17156338 -2.20437793 Ni 5.98062793 6.00586213 4.01733601 0.48628922 -0.14111177 -1.40974584 Zr 5.98719372 3.97264369 5.93391214 1.76358461 -2.24236756 0.33374283 Zr 3.97313041 5.99814262 5.97690938 -3.18712031 0.81416810 0.28593073 Zr 7.92620498 3.96281497 4.02701771 -0.36075697 0.60827525 -0.39583262 Ni 9.98480827 5.95328481 3.95852523 -0.43809320 0.01807747 -0.06218853 Ni 9.97637310 3.91238518 5.98622129 -0.63671926 0.20749781 0.22711471 Zr 7.95581957 5.94453906 6.01166019 2.76189087 -1.79467614 -0.20184383 Ni 0.03672081 7.99216148 3.98963176 0.95859770 0.25549802 0.06006129 Ni 1.99909721 9.92174208 3.95735109 -0.70056021 -0.54820500 0.19493312 Ni 1.97652460 7.94293880 5.98196437 -0.53983950 0.63744153 0.01466108 Ni 0.03964196 9.97962951 5.89630559 1.19565198 -1.29436131 0.21208675 Zr 3.99279002 7.93540248 3.94214654 -0.12729367 0.65557214 0.35916310 Ni 5.95362128 9.92801559 3.96108584 0.18443429 -0.22159145 0.18071535 Zr 5.94565256 7.93069760 5.94677307 0.17640747 1.88619535 -0.73795970 Zr 3.95295150 9.95942088 5.98452137 -1.84108448 0.95186203 0.00789215 Zr 7.97631835 7.94395109 3.94916051 0.30296251 0.16607210 -1.89803331 Ni 9.92606424 9.96778415 3.94036304 -0.48115822 -0.69611859 -0.16604617 Zr 9.95928903 7.95603386 5.98904331 1.79912944 1.00722019 -0.10123442 Ni 7.93891493 9.96584488 5.97393982 0.31256995 -0.38689621 -0.16882601 Zr 0.01503421 0.02441932 7.93070676 0.21232849 0.23535367 -1.72655116 Ni 2.02164916 1.95648293 7.96522673 -0.47978868 -0.31950106 -0.40740853 Zr 1.97641430 0.01230298 9.94260322 0.96966834 -0.80012758 0.02615821 Zr 0.00229923 2.01334767 9.95931146 -0.86636805 -0.05102812 0.84291879 Ni 3.98235350 0.02554322 8.00036452 -0.24664148 0.62444903 -0.16919917 Ni 5.98555055 1.96365108 7.97314592 0.56901116 0.15548570 0.53769324 Zr 5.95196358 0.01126009 9.93217982 0.13424024 -0.08493615 -0.02410829 Zr 4.00822848 2.00103122 9.93254371 0.74112748 -0.17615647 0.35234267 Zr 7.99843411 0.00992715 7.97812663 -0.92524992 -0.10822223 -0.06819334 Zr 9.96990011 2.02445159 7.99370806 -0.09375133 1.68397410 -1.02407261 Zr 9.90517644 0.06585864 9.94174936 0.16827845 -0.15602386 1.02222581 Ni 7.91809012 1.96179247 9.94940400 -0.14063135 0.34015900 -0.65229129 Zr 0.00221734 4.01501372 7.96019512 -0.16416629 -0.44004984 -0.96845357 Ni 2.02969183 5.94426454 7.97809459 -0.30115658 0.69694424 0.32762666 Zr 1.98167038 4.00318165 9.91331203 -0.02513472 1.54736448 1.12837691 Ni 0.02160405 5.95866823 9.91603538 0.61592153 0.36839065 -0.86005605 Zr 4.01242046 3.97309679 7.96679041 -0.92663184 -0.16218314 1.11682498 Zr 6.01236838 5.94840000 7.95160592 -0.29336041 -0.94735203 3.36256242 Ni 5.99703680 3.94862797 9.97408362 0.50184928 0.05657051 -0.55525895 Ni 3.97368242 5.91893554 9.96758582 -0.06466946 0.22661882 -0.47275749 Ni 7.93446307 3.97719671 7.92251178 0.44350075 -0.61118991 0.66034413 Ni 9.99045399 6.00848223 7.96626702 -0.64764220 -0.44769213 0.45855310 Zr 9.98604964 3.97668524 9.96212748 -1.22856496 0.78306064 -0.27500569 Ni 7.98227692 5.98739436 9.95055223 0.47068947 -0.20964187 -0.65327760 Ni 0.03031350 8.00860067 7.94965794 1.05623478 0.17760720 0.22144212 Ni 1.96291357 9.97057669 7.95644259 -0.20629321 -1.13156951 0.04520007 Ni 1.98452555 7.89854321 9.92305596 -0.05052794 -0.09928440 -1.11535560 Zr 0.01125746 9.95224853 9.93634280 1.19882354 -1.01293550 -1.01604256 Ni 3.94692365 7.95774918 7.94977102 -0.84813186 0.13286385 0.61393547 Zr 5.94391376 9.94902380 7.94194715 0.10221358 1.92661408 -0.68252878 Zr 5.93348299 7.93250286 9.91577965 -0.93515430 -1.45412607 1.98044359 Zr 3.95217714 9.94238384 9.95823641 -1.72826178 0.01888528 -0.11215238 Zr 7.96578963 7.93069328 7.99396487 2.84072321 0.55488401 1.07387894 Ni 9.92170367 9.95451798 7.96349725 -0.65397494 -0.53033645 0.02217537 Ni 9.93031992 7.93895881 9.97602550 -0.76282093 -0.23627138 -0.84314197 Zr 7.97144912 9.97294061 9.93710253 1.29915653 0.70655171 0.75629210