108 Lattice="13.459590661843876 0.0 0.0 0.0 13.459590661843876 0.0 0.0 0.0 13.459590661843876" Properties=species:S:1:pos:R:3:forces:R:3 energy=-117.25750012532991 stress="-0.009410190475518377 0.0021202934917206946 -0.004564445578366103 0.0021202934917206946 -0.011865972536976507 0.0006630423030886194 -0.004564445578366103 0.0006630423030886194 -0.011471911326697663" free_energy=-117.25750012532991 pbc="F F F" Se 0.01443414 0.04197625 0.02713063 0.31387992 0.09914488 0.51958275 Te 2.23097119 2.29439517 0.03662910 1.75670845 -0.54017512 -1.32032816 S 2.25401194 0.02638142 2.22204133 1.97340683 0.45438067 0.21357629 Cd 0.02061171 2.20719479 2.20043584 -1.87907103 -0.93691300 0.64651465 S 4.52817036 0.00768853 0.01173885 -0.16824272 1.61583859 1.89216652 Cd 6.68896496 2.22399598 0.01847891 -0.32115349 -0.09968231 -0.22584262 Se 6.71134834 0.04293866 2.30062848 -1.93850063 1.05218332 -0.02888184 Zn 4.51120137 2.24635179 2.24126480 0.18947990 -2.25461704 0.04801870 Zn 8.97939721 0.00693602 0.01150547 -0.03677628 0.38363805 0.35877668 Te 11.19718512 2.27313973 0.02305973 0.11814093 -1.66049948 -1.54016526 Hg 11.19287400 0.02022488 2.27565082 0.53840584 -0.45023076 -0.65387291 Cd 8.94575069 2.29346076 2.24265474 -1.55029780 0.02370860 -0.53414302 Zn 0.02884236 4.50731170 0.07193503 -0.39758754 1.23530193 0.11069964 Hg 2.21227412 6.75852700 0.00101705 -0.71728236 0.36038592 -0.64066485 Cd 2.24484369 4.51631160 2.22281188 -1.20365368 1.05653362 -0.20382960 S 0.05220454 6.69313824 2.21043327 0.10906332 -1.22700865 -1.11970931 Zn 4.46864540 4.47754753 0.02324900 0.46088603 0.10031197 0.42406246 Hg 6.77585829 6.73677061 0.01674112 -0.11971991 -1.26342089 0.52893019 Zn 6.78739566 4.48208799 2.27184018 0.17654890 1.55672899 0.17152324 Se 4.46472620 6.69158030 2.22456144 3.84802025 -1.82698717 -1.67649137 S 8.93978802 4.51884604 0.00590197 -1.35696745 1.16513630 0.57058152 Zn 11.19139005 6.75582787 0.03897230 -1.28420886 -0.62661612 1.87308582 Te 11.20534240 4.51723510 2.23431456 1.36356946 2.92754145 0.53337830 S 8.94163693 6.73781043 2.23467243 -1.20088716 -1.45313270 -0.39915058 S 0.03778440 8.99343193 0.02970731 0.38159231 -0.51343200 0.66094605 Se 2.19225547 11.21935864 0.01228844 -0.13156505 0.15233468 0.06446291 Te 2.26361684 8.96714008 2.20473091 1.23676919 0.04073896 -1.64828131 Cd 0.04410700 11.20579231 2.25249677 -1.05114119 1.20554524 -1.64922658 Se 4.47253361 8.95375869 0.00225769 1.50363565 0.86125538 -0.79674873 Hg 6.73275344 11.16221951 0.02505209 -1.59734148 0.18170399 0.33587281 Hg 6.72224990 8.99134056 2.26899728 -1.65073823 -0.86242783 -0.11265010 S 4.50678432 11.19955906 2.21841518 0.84076922 -0.79735765 -0.25630251 Hg 8.91752547 8.95224646 0.01392758 0.44415356 -1.08613858 -0.95985834 Te 11.16547549 11.21607119 0.00651386 0.40350912 1.19441787 -1.23080334 Te 11.21017662 8.97393626 2.24133257 3.26276239 -2.99860449 -0.71058904 Cd 8.96290991 11.24701166 2.20987852 -0.80531713 2.94048052 -0.47310915 Te 0.01185647 0.02953980 4.51449580 -1.14369683 -0.00469020 -0.86411832 Se 2.22755236 2.32776234 4.48078840 -1.11385018 -0.53889250 -1.22682453 Te 2.26730478 0.04007139 6.70799263 -0.23239689 -2.09108405 0.42642153 Zn 0.01859748 2.24465653 6.77012404 0.91401919 0.45727730 0.65095635 Zn 4.44910803 0.01291320 4.52081339 -0.48535026 1.41325718 -0.77439070 Zn 6.78514720 2.26785921 4.43639370 -0.41103996 -0.72205543 0.29538241 Zn 6.80057047 0.01832262 6.73393992 0.00253572 0.80495459 -0.98588183 Se 4.50339628 2.26795057 6.70315017 2.83369259 -3.54833395 -2.15106619 Te 8.99587816 0.02499515 4.46373721 -2.27933202 -2.63670118 -0.43843611 Cd 11.19867837 2.27479489 4.54431682 2.45525509 1.12444440 -0.07621683 Te 11.19891328 0.04322122 6.76497861 1.65574496 -0.90055661 2.25581097 Se 8.94122566 2.25843123 6.67452347 -1.06111590 1.60012438 0.12464838 Zn 0.00416254 4.52473950 4.52291029 0.54738517 0.70314784 0.17528459 Se 2.19980145 6.76654944 4.46652575 -1.10838917 -2.02050703 1.38398617 Hg 2.26270872 4.42944909 6.70698192 -2.07673138 0.74382846 1.38778613 Te 0.00147563 6.72652212 6.69632310 -1.01675926 -2.02737477 2.24265113 Te 4.48636244 4.42905003 4.48174332 1.13311941 0.07147785 -2.99141186 Zn 6.73333391 6.71590689 4.52504514 0.98154273 1.12252665 -0.51334303 Te 6.68922042 4.45684373 6.68539709 3.45198118 1.57163879 0.65316529 Hg 4.43161801 6.74934833 6.69778155 0.67359724 1.00376579 0.94279276 Zn 8.99490327 4.49321087 4.47214955 -0.73506257 2.14800824 0.84673932 S 11.24143505 6.70751118 4.49720231 -0.90585632 -1.57800395 0.16809374 Hg 11.23360813 4.48765599 6.73039974 -0.96529273 0.06660944 0.45889897 S 9.01155955 6.72011639 6.70159435 0.18956015 -1.95892804 -1.31128947 Te 0.02141512 9.00861288 4.51876075 -4.89628736 -0.53528457 -1.10687498 Hg 2.22037703 11.19436232 4.47682342 2.44491987 2.64633317 0.19111200 Hg 2.23858230 8.94448290 6.71395712 1.35945838 0.13496350 2.26797579 Te 0.00875914 11.25674704 6.72827139 0.03781511 0.88255489 2.55675872 Se 4.48142714 9.03309534 4.48698098 1.57741534 -0.28012884 0.38909319 Cd 6.69076711 11.19590506 4.48746414 -1.09434000 1.64586856 -0.12124978 S 6.77391188 9.01602913 6.74153206 -1.83251064 -1.75425399 0.07211098 Se 4.52129662 11.21114997 6.77434859 -0.77760171 0.24061912 1.60714668 Te 8.93803315 8.99583095 4.47010236 -2.12672532 -2.44144148 0.81579643 Se 11.18144280 11.17888652 4.52110805 1.37880855 1.29020427 -0.25187656 Cd 11.17392829 8.95503817 6.72544645 2.28360564 -0.50810291 0.23902743 Se 8.97032515 11.19389260 6.77804506 -1.32374308 2.53225979 0.07335452 Zn 0.02895779 0.04264774 8.97495612 1.95877800 1.61906213 0.66322208 Se 2.27344760 2.22072099 8.94906649 -5.45453983 -0.11196428 0.83332526 S 2.20051619 0.00646417 11.25721540 -0.84067752 1.54339099 -1.49916579 S 0.00272973 2.28338203 11.22997005 1.77288596 -0.53027043 -1.57927928 Cd 4.40957841 0.00866252 8.98292162 0.25668854 -1.80823467 1.24172981 Cd 6.75791375 2.16960208 9.00671395 0.49718820 0.20304887 0.75955417 Hg 6.75990925 0.06180893 11.24150196 -0.74706186 -0.23482835 0.37510359 Se 4.48159965 2.24647681 11.19181766 1.17639361 -0.39336424 1.97520020 Cd 8.95072965 0.01301333 9.03136166 1.20352888 -0.25162889 -0.12042131 S 11.23118359 2.26615001 8.96325189 -1.71684728 0.41648850 0.66797183 Zn 11.22109118 0.02835013 11.19278890 -0.35185834 0.97246306 -0.93333395 Hg 8.95478230 2.25949535 11.20021462 1.12126350 0.78176454 -0.46240180 S 0.03807811 4.42907055 8.98641970 1.73375484 -0.00382694 0.36007367 S 2.28393697 6.77533730 8.94135442 -0.55050603 -0.26910772 -0.37205075 Hg 2.26469776 4.53069826 11.22863372 -0.95521492 -0.56921173 -0.74262623 Cd 0.02956132 6.77777194 11.19546554 0.90321105 -0.29736893 -1.08224267 Se 4.45985429 4.49229035 8.96610852 0.62473058 3.87201664 1.26893899 S 6.69996502 6.75450516 9.03473490 -2.37869046 -1.24729486 -0.44114839 Zn 6.77125477 4.45121800 11.23258352 0.26164750 0.64659582 -1.31568061 Cd 4.47345618 6.75312025 11.19050318 -0.61384873 -0.15278187 0.10791013 S 8.92859992 4.48222900 8.97269711 1.48738241 -1.38152203 1.15991741 Cd 11.24386547 6.70115470 8.96180694 -0.71483451 -0.19352484 0.40546551 Hg 11.18676936 4.51535093 11.23054787 -0.92755199 0.09623451 -1.10567889 S 8.93081670 6.71200888 11.18554650 1.37479438 -0.92099300 0.11457362 Zn 0.02375014 9.04451541 8.96733527 1.26978390 -0.06025780 -0.19753805 Zn 2.27237753 11.19193937 8.94997081 0.27376004 -0.80024474 0.13429399 Se 2.20875506 8.90244762 11.22271179 -0.67412940 0.56790431 -1.65076802 Hg 0.01745836 11.17377475 11.22705332 0.82759579 -0.80168439 -0.43569239 Hg 4.49804956 8.95068695 8.93039033 -1.03965832 -0.46835406 -1.17348144 Cd 6.76493733 11.17961285 9.01435819 -0.67432352 2.61414644 -2.25396068 Te 6.72150906 9.01543780 11.18825895 1.28702649 -1.84171966 3.32627487 Te 4.51050437 11.19948618 11.25637825 -2.93184992 1.39582995 0.22002049 Cd 8.93090284 8.96568284 8.93541115 1.75641089 -0.97893913 0.46217189 Se 11.20749389 11.19310821 8.96534008 0.12017789 -0.39523920 1.57140827 Hg 11.16465410 8.99448790 11.24751112 -0.53799300 -0.22340823 -0.52564672 Cd 8.97965949 11.21549961 11.23126913 1.35735912 0.53923242 0.06041800