108 Lattice="12.045628806111498 0.0 0.0 0.0 12.045628806111498 0.0 0.0 0.0 12.045628806111498" Properties=species:S:1:pos:R:3:forces:R:3 energy=-446.55442101368124 stress="-0.007101450701928612 -0.0013293872758645695 0.00043474541075405344 -0.0013293872758645695 -0.0043572841095701614 -0.0006706761047285075 0.00043474541075405344 -0.0006706761047285075 -0.004600940470694144" free_energy=-446.55442101368124 pbc="F F F" Zr 0.01625009 0.00369916 0.03610503 -0.56577972 -0.75678232 -0.71236070 Zr 2.01743652 2.01324656 0.02693656 0.73447447 1.98369077 -1.34477907 Zr 2.04468997 0.02935372 2.00656628 -0.23903033 -2.20243927 0.69346322 Zr 0.00572872 2.02291289 1.98634731 -1.62971689 1.39695492 0.78875097 Zr 4.04989361 0.00146036 0.02689718 0.39639102 -0.22976914 -0.91123409 Cu 6.00910061 2.02728211 0.01964657 -0.19390342 0.14463710 0.29392873 Zr 6.02087825 0.02646034 1.95774436 0.70655399 -0.41747220 0.37228620 Cu 4.02652652 1.99333148 2.03955092 -0.25939550 0.86333323 -0.54668552 Zr 8.05528857 0.01700031 0.01330794 -0.08625762 0.23870915 -0.04011778 Zr 10.07164815 2.04291353 0.06366005 0.70700366 -0.79750984 -0.10054310 Cu 10.06629669 0.03384648 2.01396541 -0.78608202 0.51646171 -0.08107684 Cu 8.01857925 1.97504977 1.99010820 0.37090019 -0.58608763 -0.00659511 Cu 0.01913749 4.01878724 0.01348679 0.55578524 0.08672707 0.53318434 Zr 1.97684351 6.05412135 0.00571810 -0.50768751 -0.58148291 0.50367558 Cu 2.05450250 4.08232595 1.94615459 -0.14985879 -0.19819176 0.02465182 Cu 0.01706043 5.98231775 1.99860039 0.64782482 0.26184856 0.06548446 Cu 4.01285335 4.06388308 0.01516401 0.04850618 -0.19458688 0.50162133 Zr 6.04206856 5.96795312 0.03907532 -1.48042761 0.35783474 -1.58985212 Zr 6.05273178 4.01415654 2.01000511 -2.37181306 -1.55445515 -0.71862574 Cu 4.01160533 5.98975098 2.03912136 -0.37803828 0.36854607 -0.11242379 Zr 8.03231450 3.98175628 0.00590974 0.17740086 -0.82030996 -2.00784056 Cu 10.03702863 6.02417302 0.05916288 -0.21328485 0.16473312 0.15945592 Zr 10.04606411 4.02366782 2.00978027 1.88664818 0.84227889 0.20580111 Zr 8.03924310 6.01577555 1.98358715 1.71843898 1.62599334 0.01618284 Cu 0.01681266 8.03485496 0.01093870 0.95222857 0.25003448 0.95655538 Cu 1.97320404 10.05730949 0.03221977 -0.02298303 -1.11582858 1.03663701 Cu 2.03558674 8.06062769 2.04251366 -0.38234426 0.39662095 -0.07780719 Zr 0.02936766 10.01570544 2.03705252 1.22992952 -1.17388149 -0.00946193 Zr 4.05864825 8.02965340 0.02989486 -0.21713629 1.30400777 0.52574683 Cu 5.95064902 10.03134765 0.00363822 0.12348556 -0.65684507 0.77567805 Cu 6.01246322 7.99350931 2.03973687 -1.05322687 0.63910747 -0.31038643 Cu 4.03583708 10.04112072 2.04671375 -0.38715350 -0.76664369 -0.14833483 Zr 8.05991299 8.01573884 0.01015287 -0.27171054 -0.03363589 -1.23434434 Zr 10.03325659 9.98591578 0.06028985 0.80695321 0.12228967 0.03622112 Cu 10.02997536 8.05304640 2.00744599 0.41847805 -0.38581261 -0.15857969 Zr 8.03543443 10.00177410 1.96773209 -0.86230566 1.36803044 -0.63387511 Cu 0.00012507 0.01849730 3.98107058 0.56934452 0.32352477 0.11736943 Zr 1.99203812 1.99446293 4.00647959 0.64397422 1.14112735 0.68993591 Cu 2.03355202 0.03872718 6.05553951 0.02896683 0.58837970 0.35247723 Zr 0.03489812 2.00728233 6.01511612 -0.18137936 -0.02801124 0.72105868 Zr 4.05391032 0.00552450 4.03794924 -1.08373580 -1.35133441 0.53117533 Zr 5.99574070 2.03405865 4.05006225 -0.39604809 0.53368653 -0.17105709 Zr 5.98225604 0.02842310 6.02749697 -0.16171967 -1.25639516 0.98657079 Cu 3.99418773 2.00751087 6.06005002 -0.39714425 0.27623434 0.67180438 Cu 7.99847618 0.00441119 3.95763768 0.33097958 0.18163661 -0.04076064 Zr 10.00279343 1.99331976 4.00570474 1.12045639 -2.04765693 -0.79391953 Cu 10.00241642 0.02296301 6.02874192 -0.35026000 0.17523920 -0.25787382 Zr 8.04762975 1.98742780 5.96517665 -0.81090376 -0.62641269 0.28840351 Cu 0.02649563 4.04552588 4.03172989 0.34962575 -0.01856452 -0.25265232 Zr 2.00647702 5.96776588 3.98307352 0.48394124 0.44694424 -0.40786647 Cu 1.98121294 3.96127696 6.00646959 0.53376339 0.04767625 0.51440680 Zr 0.01175162 6.01029141 6.00035861 -1.05664030 -0.54656574 -0.38454872 Cu 3.98414911 4.02228255 3.98621512 0.03657727 -0.06600300 0.41419410 Zr 6.03845509 6.05915905 4.04397086 -2.71019987 -0.34401248 -0.11059844 Cu 6.00275686 4.00140427 6.04995583 -0.91456918 0.12815072 0.56346801 Cu 4.04284317 5.99280826 6.02795830 -0.37299702 0.06881003 0.33620269 Zr 8.02835939 4.06009843 3.98528721 0.18730300 -0.21190085 0.40061489 Cu 10.03992712 6.03367773 4.02740985 0.26749760 0.43537159 0.04311762 Zr 10.03913546 4.03252449 6.02647012 2.78440226 0.30492758 -0.80552606 Zr 8.06919096 6.02337763 6.04507717 -0.42724022 0.67778131 0.48147292 Cu 0.03548187 8.00272329 3.99963705 0.83143606 0.51730694 0.00977605 Cu 2.08364883 10.05151091 4.05878926 -0.23656499 -1.21988817 -0.22216748 Cu 1.99105588 8.05909330 6.05082281 0.51859691 0.58828907 -0.30451304 Cu 0.03969440 10.03399787 6.02624866 0.88489270 -0.91827949 -0.07285562 Cu 4.03755578 7.99336722 4.01766710 -0.67405203 0.63677634 -0.22913354 Zr 6.05441582 10.04433953 4.04752661 -2.19316568 1.40027329 -0.99127551 Zr 6.04640844 8.08245420 5.98916752 -2.28312217 -0.26042391 2.48675776 Cu 4.00121552 10.05869774 5.95357116 -0.15627759 -0.82508053 0.38495552 Zr 8.03292685 8.06362165 3.97694759 1.84921248 -1.09510759 -0.53673574 Zr 10.02329287 10.03593656 4.04888016 1.37938578 0.22320359 -0.34821508 Cu 10.00376765 7.98274293 6.02108314 0.01015982 0.31306121 0.39284522 Zr 8.02686512 10.02775455 6.00476738 0.94683066 1.23188856 2.60393641 Cu 0.03220416 0.00964990 8.04330809 0.78134523 0.63473032 0.05062717 Cu 1.96808280 2.02961722 8.04815933 0.45645557 -0.25437595 -0.36672343 Zr 2.03101690 0.03277149 10.06196980 0.47842968 0.44439907 -0.89283569 Zr 0.00818404 2.02114828 10.05897440 -0.53389155 0.04775584 -0.73086523 Cu 4.00425420 0.00353093 8.05022480 0.04985304 0.87467055 0.07296522 Cu 6.02102151 2.02916280 8.08044927 -0.93162543 -0.39502273 -0.22380221 Cu 6.04350713 0.03939621 10.05697591 -0.45281418 0.74733775 -0.83333634 Cu 4.03272475 1.94532556 10.02528508 -0.04289635 -0.07439433 -0.87924372 Zr 8.09774154 0.00899904 8.03188298 -0.34719008 -1.67620978 0.63845159 Zr 10.01488112 1.97286216 8.01663700 2.78956208 -0.97343870 0.07342835 Cu 10.05926641 0.00280513 10.06597771 -0.42938334 0.51989882 -0.42182664 Zr 8.03880313 1.99350251 10.03188640 -0.64429857 -1.42037792 1.92851108 Cu 0.00465271 4.01207650 8.04885961 0.36173406 -0.15604337 -0.09302097 Zr 1.97125081 6.00434504 8.04522513 2.24189470 0.11767196 -0.49334039 Zr 2.02032694 3.98569332 10.05118764 1.40816808 -0.80112686 0.29580287 Zr 0.03900948 6.01142979 10.07127320 -0.85797570 0.23213809 0.74729256 Cu 4.06011380 4.00529908 8.03422106 -0.02656520 -0.09160069 -0.05707906 Cu 6.03307830 6.04548635 8.06364730 -0.80436969 0.08024065 -0.18203070 Zr 6.04456032 4.02137747 10.00823537 -1.52595987 0.70165967 0.56053623 Cu 3.98238905 6.02804245 10.03794223 -0.00737713 0.19034502 -0.82837750 Zr 8.03263654 4.02205709 8.06637223 -2.04204423 0.55573563 -0.39568289 Zr 10.04697159 6.01879979 7.99790495 1.31743059 1.44000371 0.48812675 Zr 10.01423228 4.04430246 10.04845767 0.99757556 0.57986275 1.39971834 Cu 7.98911273 6.01406812 10.01600835 0.03450192 0.54375544 -0.28356916 Zr 0.00809189 8.06355052 8.03711760 -0.31240525 1.28364746 -0.56539259 Cu 1.99511574 10.06269184 8.06655924 0.12377735 -1.06074657 -0.08200705 Cu 1.99804928 8.01880904 10.01523570 0.52788916 0.34286630 -0.63921445 Zr 0.01723027 10.03720076 10.01696558 0.79800332 -0.46949743 -0.12131269 Cu 4.04019460 8.05072169 8.07750159 -0.50342746 0.31042272 -0.01648097 Cu 6.00544011 10.01267296 8.00797717 -0.39747435 -0.50252846 0.05307165 Zr 6.02927654 8.06766226 9.99889281 -0.65470464 -0.77275364 -0.54956724 Cu 3.97847554 10.04102503 10.03999628 -0.00787547 -0.87402621 -0.92286684 Cu 8.06929081 8.01527325 7.99269966 -0.08345310 0.34860827 0.45016619 Cu 10.05007314 10.02490401 8.04096566 -0.58077848 -0.72543160 -0.11783183 Zr 10.00771529 8.06439678 10.02447688 -0.09069919 -0.26362410 -0.05748516 Zr 7.98087876 10.01729048 9.99957773 0.13639571 0.63069074 -0.81005037