108 Lattice="7.675558098593657 0.0 0.0 0.0 7.675558098593657 0.0 0.0 0.0 7.675558098593657" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3376.5751068089558 stress="-4.611156919934947 -0.08677006507925555 0.0508144622427514 -0.08677006507925555 -4.789264634461664 0.30387441951822397 0.0508144622427514 0.30387441951822397 -4.519474617923707" free_energy=-3376.5751068089558 pbc="F F F" Ni 0.00949347 0.02649671 0.01271918 18.69115756 20.29118701 21.95716828 Ni 1.26356782 1.26101922 0.01227803 79.76174611 88.17809823 -123.81903422 Ni 1.25540050 0.01110884 1.29938456 102.88227792 -122.33319528 88.92906848 Ni 0.01912303 1.26529021 1.26578108 -126.42191473 87.17303251 72.46485500 Ni 2.55227982 0.01488825 0.03430244 14.82005575 -46.80612429 -41.65422848 Ni 3.83094732 1.27439326 0.01274379 27.18284028 92.61253710 -81.95726671 Ni 3.84294437 0.00593813 1.29657643 23.06298456 -80.62856322 92.15708871 Ni 2.58052536 1.30926508 1.28940030 -82.49392539 -13.27952946 46.49172284 Ni 5.13618948 0.01903747 0.02811148 -73.14649340 -23.37361764 -25.85202701 Ni 6.38366375 1.30022965 0.03520665 16.74374815 80.56590362 -24.07679464 Ni 6.37219853 0.02091842 1.25800467 22.70008188 -25.05243265 79.81790200 Ni 5.13384087 1.27222631 1.27523349 -63.38609898 76.14699674 55.14943503 Ni 0.01728362 2.59796205 0.00022172 -41.98669529 12.74831731 -39.16443140 Ni 1.26577430 3.83793263 0.00348312 103.18108394 10.87137336 -80.52309596 Ni 1.28552970 2.53132259 1.27708840 50.87290253 40.46821820 60.64495640 Ni 0.01927479 3.85247078 1.26991225 -77.68818008 2.06127295 108.25623534 Ni 2.56668658 2.55819298 0.00620844 -42.71642685 -7.48491203 -124.17256384 Ni 3.84656982 3.81901142 0.01198476 7.03250770 46.65963368 -124.01070406 Ni 3.82802940 2.56798453 1.29185797 146.83734212 -107.75133683 -88.40990723 Ni 2.55393440 3.84098271 1.29908179 -30.57017949 66.17183854 -69.77533117 Ni 5.09186857 2.57452884 0.01187152 -75.23071326 -28.14600660 -69.99738236 Ni 6.37731572 3.84417735 0.03139708 47.98313849 -26.16270989 -44.72392412 Ni 6.41994773 2.57889676 1.30116398 69.13725367 -20.90734953 83.31361083 Ni 5.10801564 3.81765963 1.25400015 -36.61664201 75.16596306 103.76534888 Ni 0.02717372 5.11373098 0.03668940 -28.31980782 -69.00751308 -27.42266976 Ni 1.27373051 6.36443867 0.02542853 71.96087874 27.15590391 -25.81121671 Ni 1.29634786 5.10369147 1.27657237 44.12776079 -36.52110173 61.99101602 Ni 0.03352549 6.41365142 1.28863553 -21.20816359 22.16162466 75.05165563 Ni 2.56951597 5.12197536 0.01514622 -13.35710543 -101.00905704 -80.32932978 Ni 3.83395433 6.41070748 0.02104348 -15.61660454 37.02135966 -36.99845429 Ni 3.85211284 5.11324118 1.27149165 8.75777349 -55.93060671 75.00421528 Ni 2.55991811 6.38543124 1.29180264 3.29245564 70.94038284 97.21394721 Ni 5.10946912 5.10134906 0.02352066 -83.95341004 -70.94605247 -104.64857825 Ni 6.38096965 6.40066577 0.01642316 -27.46148324 -27.47770895 24.98648567 Ni 6.40149877 5.10465493 1.26435945 102.09941758 -69.23617101 96.65940710 Ni 5.11310558 6.39572218 1.27567243 -79.78481873 103.74084413 83.94793168 Ni 0.04002848 0.00001222 2.57133189 -34.00907257 -48.12082513 21.94811362 Ni 1.27794370 1.26140084 2.53415620 54.90333205 76.40724434 48.84224161 Ni 1.29795039 0.00743617 3.86168496 82.23600921 -76.34748469 3.06812934 Ni 0.01754237 1.25505197 3.85869542 -60.04495028 108.36016296 18.35471861 Ni 2.53051882 0.02063981 2.56661703 -7.77439502 -108.93667881 -32.69293043 Ni 3.84867899 1.29503510 2.55135862 30.18482966 -69.29421511 -70.75791526 Ni 3.83197045 0.00111254 3.80915823 38.01993080 -110.77210725 35.54320702 Ni 2.53429846 1.25807492 3.81299629 -14.16086973 115.95617443 163.04940118 Ni 5.12873747 0.02389245 2.55530382 -100.02377321 -68.36154200 -4.66799216 Ni 6.40110913 1.30403025 2.54597932 68.60070307 90.27194067 -5.17487949 Ni 6.39043768 0.00556801 3.81631952 29.66981990 -25.60194363 -22.34743562 Ni 5.13833316 1.25563395 3.83248856 -80.02309118 108.89074230 45.53775120 Ni 0.01359732 2.51748012 2.53385100 -114.08320945 -12.12788684 -14.28119000 Ni 1.29070685 3.83712063 2.57260063 -56.33147119 75.75448735 -146.98296994 Ni 1.26030056 2.55520541 3.83373192 64.21663584 -75.67025213 74.09590703 Ni 0.02003612 3.82093164 3.82429396 -119.87756973 37.81066916 49.10207731 Ni 2.56492859 2.57745469 2.56245914 -260.28554397 -346.57416388 -226.04153907 Ni 3.83676030 3.82817095 2.53549012 141.75456126 243.91703228 -36.14174941 Ni 3.82730317 2.54892303 3.84133775 249.33951902 -72.03454951 114.28743477 Ni 2.55355410 3.83833615 3.81655178 -158.09168585 214.08145022 406.80224589 Ni 5.09569650 2.55573068 2.52645252 103.51234348 -86.65614239 11.52592710 Ni 6.37677791 3.85722125 2.58779693 93.63199107 23.03505099 -49.67321003 Ni 6.38814309 2.57022003 3.83325023 97.35855332 -47.15034231 36.45542425 Ni 5.10942405 3.85112264 3.84650498 -41.82753068 26.39619211 96.66310603 Ni 0.00276259 5.10262756 2.52986499 -75.11008347 -89.90904849 2.78551129 Ni 1.26390150 6.40084925 2.51662831 105.91660435 54.87952058 10.39644842 Ni 1.26664826 5.13888826 3.82564632 98.31354492 -86.31646421 51.29760815 Ni 0.02494748 6.39107531 3.87842881 -36.43429986 30.29465384 -25.72652263 Ni 2.57021151 5.09699005 2.56791959 -155.10469422 106.67824934 -123.61187615 Ni 3.83046323 6.38251436 2.56573213 12.34730128 103.23410684 -28.04156539 Ni 3.82618019 5.10167953 3.85577035 94.28565034 60.84731226 29.09487157 Ni 2.54934983 6.41381406 3.82096098 -26.31881689 95.62580828 37.78358005 Ni 5.07934804 5.12961457 2.56875655 33.22056736 -84.30147080 -66.07585316 Ni 6.40345909 6.39254480 2.57093120 18.31284935 26.34099156 15.21186473 Ni 6.41635951 5.11049731 3.85415288 71.46137809 -78.49312099 19.63271005 Ni 5.13693779 6.38324702 3.81136183 -100.64870453 69.22678021 29.15404979 Ni 0.00350470 0.02822449 5.09333226 -22.61551593 -26.10634006 -74.13217179 Ni 1.28369149 1.28795580 5.10941704 46.90322830 26.50954762 -61.60920105 Ni 1.28920078 0.00689651 6.39272018 79.28915926 -10.79377282 9.60632457 Ni 0.03567423 1.26297479 6.35920970 -24.07246982 71.84577300 26.14521381 Ni 2.52857855 0.00389503 5.09503269 -1.28059543 -47.25316718 -85.87264506 Ni 3.87725703 1.31868890 5.10059942 -61.24487890 -43.01837140 -32.14017625 Ni 3.80678719 0.00172803 6.40787870 -24.88055077 -12.52540628 6.18334890 Ni 2.52308784 1.30172590 6.39814584 4.53061871 90.70731444 53.82741924 Ni 5.11635903 0.01693163 5.13995470 -91.72862119 -91.55908029 -96.82451700 Ni 6.41998081 1.26146623 5.14248214 103.19819455 91.77622990 -111.79115519 Ni 6.39760592 0.03639549 6.38972729 -18.43822159 22.26844872 -17.94487341 Ni 5.14087140 1.25535476 6.40088660 -95.22154688 94.33621821 112.63436860 Ni 0.01305882 2.57809534 5.13935827 -79.71434592 -13.35592794 -118.89077277 Ni 1.27795208 3.84585930 5.13917604 69.71402700 7.38881555 -102.55514160 Ni 1.26180841 2.52642875 6.37211610 126.31730906 8.97016492 64.20643489 Ni 0.00154563 3.80365587 6.37632989 -29.19578456 -14.13142817 37.53818846 Ni 2.55133701 2.57035181 5.10507125 -74.18265007 -139.83048633 46.72378224 Ni 3.81835702 3.84693575 5.14249186 147.79332671 24.55203002 -76.08093171 Ni 3.84809806 2.51483329 6.37663701 28.70992443 11.37076677 86.71457964 Ni 2.60094366 3.81807265 6.40377883 -49.24733399 31.37263361 98.05217959 Ni 5.13868174 2.55323580 5.11966162 -88.06301463 -34.94895099 -54.45353329 Ni 6.39924970 3.83730697 5.11735346 61.33758779 16.29389265 -91.25201561 Ni 6.38114610 2.54494662 6.37819622 30.61647631 20.78302702 29.11478272 Ni 5.13936811 3.82119772 6.40369159 -122.41726876 4.41946240 58.38948425 Ni 0.00575439 5.14239595 5.11247868 -111.10705412 -91.74259587 -77.18465754 Ni 1.26860157 6.38071031 5.11740402 102.47175151 101.81150902 -90.20297507 Ni 1.26096234 5.11937080 6.39678063 94.66302419 -96.28348062 102.10936585 Ni 0.00006389 6.39937437 6.38443327 26.15647424 -21.46572116 -27.67174388 Ni 2.57686505 5.12318642 5.14162933 -71.63498646 -79.56470887 -102.90542907 Ni 3.82750918 6.37134446 5.09163832 15.39662018 56.24875487 -84.23334842 Ni 3.85795521 5.09623843 6.39294754 10.41247042 -96.25250627 65.62229331 Ni 2.55811921 6.37861114 6.39624621 20.30070236 30.41960676 28.61745623 Ni 5.09221802 5.09311441 5.11814518 -28.82245333 -43.14279258 -45.00182116 Ni 6.40155994 6.39501414 5.12904503 -0.91283834 3.86075697 -74.38200061 Ni 6.38180695 5.11645665 6.37735310 14.24622354 -70.99375294 10.13492318 Ni 5.11408920 6.39128183 6.41000246 -75.58209450 8.61270668 6.63915435