64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=489.5978539596821 stress="-0.00326753115320766 -0.0003485159397125933 -0.001097296682466385 -0.0003485159397125933 -0.0033782409079465025 0.00021788118791800314 -0.001097296682466385 0.00021788118791800314 -0.0031317716544731885" free_energy=489.5978539596821 pbc="F F F" Cd 35.22086729 34.98310996 34.77096654 -11.04978132 -7.61180402 -9.78893167 Cd 36.59933616 35.93572417 35.98055861 -24.43028570 -39.04866230 23.57861354 Cd 37.14715992 37.22516294 35.23402360 -4.60348953 19.07787285 -71.94746326 Cd 37.93229823 38.31172061 36.19084223 10.07426356 48.28910035 9.21283733 Cd 37.29465675 34.93158033 37.44481085 5.90016110 -17.41464846 17.83574561 Cd 38.85840215 35.98056936 38.89217898 -2.17589121 6.06211966 -8.27548916 Cd 35.14633790 38.18034815 37.73408865 -12.79596402 -6.82954903 -10.17477161 Cd 36.55604684 39.07636534 38.99475015 -54.67484153 137.27731188 -66.64232547 Cd 40.57145570 35.62693260 34.97272797 -27.27543374 -30.24088140 -39.00006669 Cd 41.39037000 36.49879227 36.11441795 20.78538936 19.31710706 46.60247505 Cd 42.37259861 37.92571855 34.86420263 -39.91647402 -11.81282139 -37.65529303 Cd 43.67982227 38.53498954 35.63512116 48.16524738 20.36678758 26.48809286 Cd 42.81964364 35.29825864 38.27050804 -71.41370478 -64.19122615 -17.92389165 Cd 43.94092265 36.25441176 38.50208346 80.25645213 55.10341464 3.38397946 Cd 39.16411852 37.43584541 37.27535242 22.64739787 -8.44915317 11.80725737 Cd 41.36388939 38.19992824 39.12278255 -7.87163181 6.40490916 -5.91712616 Cd 35.10684061 39.87560386 35.59874332 -39.74645299 -29.67041585 -13.38176384 Cd 36.40759836 40.86482853 36.00231045 35.28018262 27.14791492 13.48671223 Cd 37.19652054 42.63772667 34.73115717 -2.45314228 2.43707857 -9.71267326 Cd 38.61643991 43.32327578 36.40123177 -87.49583617 59.54693840 -55.81583027 Cd 37.95366604 39.88968876 37.71888199 -26.35313958 -15.58790327 -24.70287193 Cd 39.18297782 40.79320854 38.39174556 38.71193476 24.54677088 15.48522608 Cd 35.00000108 42.71371606 37.63905551 -9.15013643 -8.73536571 -14.29787004 Cd 35.88586131 43.66349090 39.11824152 5.85339912 12.18059355 12.07768168 Cd 40.07691087 40.37610830 35.02429146 -6.57954775 -4.22243002 -6.36910923 Cd 41.60365422 41.12475624 36.46651109 -26.55791537 17.10098191 -7.96150341 Cd 41.81572304 42.57418108 35.19237007 3.08215219 18.10753976 -16.84491842 Cd 43.77998887 43.84689383 36.36417419 1.10092322 0.70124418 0.60820090 Cd 42.58087455 40.09122498 37.35935114 24.92611805 -39.94055394 22.23149733 Cd 43.69199418 41.33668068 38.69436414 12.86902442 1.46143692 3.57105733 Cd 39.66448343 42.68403127 37.11226018 86.42282255 -50.46542858 52.06885088 Cd 40.97555741 43.31914392 38.89352680 -37.92286924 20.45673598 -19.57499789 Cd 34.98459340 35.50264861 39.06085604 -1.22927961 -0.32310617 -1.21383401 Cd 36.55186468 35.73647203 41.18239746 -1.44735619 14.64378298 -30.93332407 Cd 37.00297454 37.99791377 39.62151619 54.95266559 -143.69344284 72.78024882 Cd 38.20524683 38.51894432 41.34725891 1.32744963 -4.99298824 7.00288256 Cd 36.63101002 34.97057427 42.79255186 0.46962995 -16.48700870 32.97477902 Cd 39.08450338 35.75571598 43.58475277 -8.33026569 -15.52169967 16.74007143 Cd 34.99655912 37.96978731 42.51668654 -20.13755830 -16.18910544 -15.35727538 Cd 36.22422232 38.91950201 43.54655608 -18.19567709 -18.40563190 40.33966711 Cd 39.28915016 34.98785805 40.51844656 3.21614161 -12.96691062 16.40494938 Cd 41.48837336 36.00831489 41.43404765 -42.84499041 62.32553502 -38.04795473 Cd 42.84911873 37.00221518 40.11836827 -1.57441686 -11.01596772 -1.32442186 Cd 43.60556472 38.49425818 41.03735392 10.98292161 20.29441855 12.60421331 Cd 42.20384740 34.85081933 42.03810700 43.66330063 -79.52581351 34.24167967 Cd 43.15722496 35.78614406 43.84807215 3.96060235 3.39080785 7.44503948 Cd 39.82025233 37.00409575 42.32467804 0.78318543 19.76548539 -6.63441167 Cd 41.14102933 38.65792188 44.04517290 0.50936235 0.70575449 0.48554789 Cd 34.83286624 39.38982713 40.34912361 -10.24936251 4.14210491 5.28928637 Cd 36.31885329 41.93055363 41.19322972 10.60172488 -14.88088897 0.15404594 Cd 37.82350393 42.21827495 39.80335328 -10.28329624 -24.21153482 -36.79556635 Cd 38.63834321 43.28337470 40.87827378 20.40692764 32.06301099 27.21656387 Cd 37.36102597 39.94186987 42.87644269 32.89659766 37.89839558 -18.07283130 Cd 39.42120846 41.01441309 43.95223827 -0.55831535 -2.62623623 6.69950216 Cd 34.72006559 42.56086790 41.95624253 -25.60353946 9.64777646 11.64813445 Cd 36.86909974 43.89192837 42.93209409 0.67467668 1.60945112 1.64717518 Cd 39.64663765 39.85817815 40.37961080 -4.92553829 -12.55932529 -4.06755908 Cd 40.89974943 41.22892384 41.12165250 40.74075147 -56.22711902 -84.55934847 Cd 42.34497277 42.80178516 39.71375535 38.71572459 -9.36666159 27.25151153 Cd 43.84947997 43.91585207 41.75724536 0.21828073 0.47554520 0.98763832 Cd 42.43376557 40.85345170 42.38498733 12.14813322 -11.46391554 3.55320604 Cd 43.66153064 41.54291660 43.96495890 7.08666604 4.54470123 9.08484711 Cd 40.39757659 42.11536967 42.13716159 -42.56354395 74.88431561 77.81182948 Cd 40.86157597 44.04079721 43.69789396 0.97946702 2.70125595 2.19237715