108 Lattice="10.256142107053604 0.0 0.0 0.0 10.256142107053604 0.0 0.0 0.0 10.256142107053604" Properties=species:S:1:pos:R:3:forces:R:3 energy=-306.7996624816881 stress="67.95274221210889 6.269833619037214 33.975379639985384 6.269833619037214 55.633769657014525 -22.21942620001398 33.975379639985384 -22.21942620001398 120.87598320185482" free_energy=-306.7996624816881 pbc="F F F" Ni 0.01676331 0.01878092 0.00867389 -144.72391108 -144.15033085 -1.56408420 Ni 1.67407115 1.67034369 0.04856402 0.38737694 0.64574892 -1.11919410 Ni 1.72805306 0.02653736 1.70130533 -0.21608160 -1.32013889 0.24060382 Ni 0.02156171 1.70001655 1.75959271 5.42930590 -0.11615569 -7.96516481 Ni 3.41804425 0.03818466 0.04642111 -0.03609745 -0.31954571 -0.21782512 Ni 5.10296603 1.68777829 0.02185076 4637.19986817 -5522.63363355 -771.66657594 Ni 5.17956657 0.00690438 1.70117586 -0.62137186 -0.86162269 0.19971299 Ni 3.39059780 1.70480131 1.75614448 -6016.59522091 6125.57035645 -85.02916942 Ni 6.81425363 0.03479921 0.02850056 0.32088621 -0.13063372 -0.12640319 Ni 8.53261770 1.73261436 0.02327517 0.12571966 -0.23945802 -0.17392103 Ni 8.56276555 0.04842303 1.74836287 -0.10855149 0.01893936 0.00686658 Ni 6.85756808 1.70720769 1.70421855 -17.64790245 -4571.67999511 -4539.76150698 Ni 0.02455734 3.46460067 0.02510097 -0.25846299 -0.41125387 -0.28038910 Ni 1.71161345 5.13927606 0.01812128 -4736.58295197 4820.83348580 -6.31952407 Ni 1.66167004 3.41390268 1.70325145 0.82635928 0.34424479 0.19245980 Ni 0.00191723 5.15443559 1.70848184 6033.51288975 -6125.38480178 102.26682502 Ni 3.44181634 3.42958992 0.05270626 144.05132878 143.83633082 0.52933139 Ni 5.14545378 5.09498700 0.02906080 -0.14381824 0.62869657 -1.28532163 Ni 5.07603268 3.44201363 1.67129490 0.63914309 -0.52497133 0.97650373 Ni 3.39868854 5.16089101 1.68234601 -83.16132393 2.20163571 89.70292987 Ni 6.84676409 3.42734293 0.01542380 -45.13828329 5667.47989347 5629.69841119 Ni 8.55887552 5.12575347 0.01045156 -70.02825912 5463.17079521 5551.59320463 Ni 8.52236217 3.40466513 1.67549011 94.82063871 397.18139836 -512.76022221 Ni 6.83243768 5.12113699 1.72468685 4553.42163237 -4532.24393914 -9.85321733 Ni 0.00613315 6.81346871 0.01959174 7101.83056453 -1631.27100830 8598.33017579 Ni 1.67664581 8.50258879 0.00991828 0.36895974 0.11473345 -0.13108440 Ni 1.72517084 6.86292495 1.75160749 -0.20895565 -0.48027989 -0.38412085 Ni 0.03397605 8.56293750 1.65957502 -0.16169560 -0.15163814 0.44062495 Ni 3.40618653 6.85645365 0.01079819 -0.03631549 -0.12180493 -1.01064389 Ni 5.07999682 8.53929202 0.02379512 0.35846058 0.20965319 -0.14730790 Ni 5.13717606 6.85309072 1.66371533 -444.96600257 102.72196393 -353.82748552 Ni 3.40304027 8.53491240 1.73206924 -2990.43086819 4531.99749580 1559.14336301 Ni 6.80715772 6.81165723 0.02834893 0.20054632 0.29495169 -0.92570534 Ni 8.55607918 8.49211004 0.02751420 -0.48208686 -0.25126012 0.24411365 Ni 8.54019541 6.82952751 1.69226900 -39.46131709 -7409.70826387 7389.75269255 Ni 6.82834236 8.56410854 1.72732960 -10.05979286 -1.87889358 -8.13038483 Ni 0.02606944 0.00399924 3.41376499 11.19399604 -3248.57967090 -3312.66883293 Ni 1.70329549 1.76070314 3.37671637 0.30244459 -0.50452652 0.68530401 Ni 1.66152513 0.00823157 5.10140827 0.62087356 -0.81688717 0.24687082 Ni 0.02503448 1.67435708 5.13493511 23.33499082 6941.86239941 6940.33113251 Ni 3.38666336 0.03975583 3.40821106 0.12372988 -1.21341606 -0.08219953 Ni 5.13554925 1.73306093 3.41079579 1587.07926119 -1564.91718200 -18.95523013 Ni 5.09148059 0.01163877 5.08893598 0.51457294 -1.05037509 0.41980223 Ni 3.43955319 1.68495399 5.11870821 2873.25787269 -4342.20652565 -1528.07914636 Ni 6.78889715 0.03877035 3.38650603 0.70671693 -1.05522431 0.35011048 Ni 8.52649684 1.77029625 3.43168015 912.29012551 18.94765090 -719.32261216 Ni 8.55982195 0.03903695 5.14521458 5.40111641 -498.14536827 512.91718768 Ni 6.79419551 1.72774174 5.07638370 0.11240616 -0.02670128 0.66619868 Ni 0.03555519 3.41431171 3.45787585 -15.04446823 1588.23119939 -1606.50408021 Ni 1.69352288 5.12737801 3.45096366 -1586.62742724 1565.20066962 18.02316205 Ni 1.71676495 3.40426717 5.09933638 4711.99127763 -7017.21765363 12014.59152883 Ni 0.03080646 5.14417319 5.14858534 85.09631296 7.56656158 -81.22523275 Ni 3.42490227 3.41985599 3.44096100 -7617.70259322 -30.49275214 7686.61134623 Ni 5.13762143 5.14606408 3.39931030 6.99545120 699.92317616 683.62852724 Ni 5.08940368 3.42726774 5.13683433 -115.72043263 -116.02354545 0.09762241 Ni 3.45254689 5.13001354 5.09055858 -18.10744240 0.40313563 -16.90554024 Ni 6.81930492 3.46172458 3.36677418 -0.37224690 -0.46719055 0.32287287 Ni 8.55959938 5.11094597 3.40832937 0.77833815 0.24999231 -0.16638248 Ni 8.52157687 3.40568534 5.10672882 1573.70192176 9877.68378511 -11574.95386498 Ni 6.84895286 5.12859569 5.12318345 1875.98578440 4579.95550600 2684.78997061 Ni 0.03298915 6.81438323 3.44390202 -1.13221543 0.42560044 -0.19961825 Ni 1.71252508 8.51855469 3.39245100 -1.64717977 -562.34247377 563.22372543 Ni 1.70538237 6.82810169 5.15727242 0.75621871 0.33291213 -0.33687911 Ni 0.02006374 8.57414430 5.10734051 0.00219803 0.04706303 0.03201223 Ni 3.44856942 6.79241679 3.41541233 -7088.34280015 43.89639741 -6992.04469303 Ni 5.18436248 8.53769245 3.39385569 0.01245955 59.90369158 -58.47557623 Ni 5.13786246 6.85811190 5.16509732 -1568.76721269 1600.10376838 26.71503414 Ni 3.47667199 8.54689757 5.14713087 -0.73873944 0.60289098 -0.22972041 Ni 6.81954743 6.85787272 3.42371607 13.71859415 -5699.99784443 -5631.14590198 Ni 8.51536153 8.51705391 3.45686112 70.38418112 -5462.63574715 -5552.14949768 Ni 8.51691783 6.83375499 5.12422922 463.69177109 113.88869237 353.80519592 Ni 6.84000706 8.53122326 5.13973234 -1562.84185641 2.85496831 -1549.36100341 Ni 0.01099513 0.05737358 6.83720231 -0.05709635 -0.21776031 0.04666139 Ni 1.68135924 1.71579704 6.84828807 0.94795128 0.04173141 -0.13505166 Ni 1.65732860 0.02984950 8.56238734 123.74811770 6995.74140707 -7179.54409382 Ni 0.00188496 1.69320876 8.55942358 319.02065844 317.10972664 -1.16535609 Ni 3.41418446 0.02239018 6.82264032 -0.50381082 -0.85447586 0.14519537 Ni 5.09323682 1.69802807 6.83403748 -818.10353156 -17.02232368 811.26612533 Ni 5.12202431 0.01298293 8.48831617 0.07028208 -0.23282652 0.14401504 Ni 3.44357440 1.74047887 8.54776037 -2.12279599 -0.23762380 -1.07287171 Ni 6.87461826 0.01880899 6.81749471 -0.61302839 -0.64955565 -0.27791462 Ni 8.54981420 1.65512964 6.80986306 0.56025398 0.75156319 0.03511043 Ni 8.55192765 0.02328042 8.56412306 36.48686849 -4068.73202310 4158.78063303 Ni 6.84415910 1.68968915 8.55528669 -2836.49683305 -3.61228050 -2862.03837066 Ni 0.01425330 3.39202034 6.86877250 7636.39395911 3310.77411252 -4375.26106410 Ni 1.74547122 5.11707063 6.83158330 -5.55315298 563.42561411 -570.05969872 Ni 1.70503748 3.39989804 8.53190324 1062.39568973 1079.20095454 10.51145370 Ni 0.03636054 5.09435843 8.55363010 -23.50769096 -6941.14116253 -6938.39576156 Ni 3.44964792 3.44555563 6.80369515 -2868.79215105 2853.92058132 -10.82021182 Ni 5.15136180 5.10963035 6.79931019 -0.54976194 -58.30307364 58.87391165 Ni 5.10110150 3.45767905 8.55223086 -4834.09791966 -77.04849461 -4931.47129475 Ni 3.43247664 5.10003576 8.54610957 -2216.19695283 4014.48259212 6256.32630327 Ni 6.82309822 3.38635449 6.85486831 -3036.14941800 3030.80756759 -3.75637788 Ni 8.54270306 5.13344072 6.80086100 0.65994030 -0.09098243 0.36861951 Ni 8.55955528 3.42656293 8.51509239 -0.02859305 -0.06641875 -0.12027178 Ni 6.80300925 5.11020849 8.50329456 0.38785246 0.46010134 0.86556749 Ni 0.02091020 6.85832359 6.79061836 2866.66835129 -2854.64577702 11.43137720 Ni 1.68428456 8.53519996 6.84979195 0.59187277 0.81338714 -0.10260671 Ni 1.69899835 6.81496571 8.52250513 -0.19339518 97.99411195 98.83692141 Ni 0.02771103 8.54692999 8.54668402 0.36303204 -0.35688801 -0.32757575 Ni 3.39943757 6.80407040 6.85106089 3036.48472777 -3030.69257678 3.23217920 Ni 5.13197525 8.50309161 6.80415309 7.28354021 1.09431279 7.87780301 Ni 5.09918903 6.84975282 8.56288306 -1061.57631032 -1079.59445215 -9.40273254 Ni 3.46322305 8.56073427 8.53579525 -0.38443706 -0.11482937 -0.15530833 Ni 6.86385777 6.87870297 6.85485980 -0.42464985 -0.69116730 0.00736768 Ni 8.54125176 8.56841632 6.82541721 0.10166959 -0.01098590 -0.11750626 Ni 8.54836417 6.83778912 8.49987225 0.15498159 -0.07173813 0.07177029 Ni 6.87424273 8.53514086 8.51173432 -0.40063012 0.01198160 0.11289418