108 Lattice="17.601613761370924 0.0 0.0 0.0 17.601613761370924 0.0 0.0 0.0 17.601613761370924" Properties=species:S:1:pos:R:3:forces:R:3 energy=-114.03801261863222 stress="-0.0004000076470442897 -2.8587741411381578e-05 -3.1819173924803245e-05 -2.8587741411381578e-05 -0.0004237882445920748 9.267769219558341e-05 -3.1819173924803245e-05 9.267769219558341e-05 -0.00041037929085463546" free_energy=-114.03801261863222 pbc="F F F" Ca 0.04285153 0.02279307 0.02128939 -0.11085581 -0.09137611 -0.11267013 Ca 2.88215833 2.98166280 0.05654912 0.24791895 0.10968094 -0.22527191 Ca 2.90461141 0.01815338 2.89813616 0.21194841 -0.22426528 0.23354650 Ca 0.03402758 2.90786081 2.95089183 -0.27423494 0.18643404 0.13793473 Ca 5.85398135 0.04334331 0.02334001 0.02370690 -0.09624331 -0.11096772 Ca 8.77504084 2.98533380 0.05291939 0.00426315 0.14431538 -0.14677272 Ca 8.85071466 0.02995525 2.93432320 -0.09993965 -0.14473547 0.12615727 Ca 5.83074061 2.90782140 2.97745938 0.11541723 0.24263671 0.16278649 Ca 11.72630238 0.02255253 0.01678340 -0.11033608 -0.14753855 -0.14191904 Ca 14.66222536 2.89567103 0.01963098 0.14782837 0.16012158 -0.15910623 Ca 14.72423438 0.05148375 2.97011618 0.11783199 -0.15775247 0.11076348 Ca 11.75772020 2.92513185 2.90559779 -0.20202844 0.25081876 0.26386296 Ca 0.05235354 5.84780856 0.04034794 -0.13548287 0.04701521 -0.13720062 Ca 2.95465229 8.85835934 0.05348534 0.15447771 -0.10108217 -0.18280287 Ca 2.94318712 5.83934141 2.98258629 0.21997051 0.12319228 0.13690962 Ca 0.01095951 8.76231247 2.88589765 -0.14315327 0.04640359 0.23343409 Ca 5.84499844 5.85508439 0.00678100 0.04310277 0.05649783 -0.06124056 Ca 8.84669294 8.83733526 0.01798265 -0.08690037 -0.06939072 -0.11149354 Ca 8.83594232 5.86191821 2.97132410 -0.12784806 0.06703217 0.22994844 Ca 5.83115161 8.80986240 2.89366046 0.16111629 -0.13430688 0.30833701 Ca 11.76368583 5.90395037 0.05252339 -0.24629819 -0.07603661 -0.23212247 Ca 14.61953589 8.77684189 0.04789804 0.17845699 0.05858422 -0.20563634 Ca 14.61522648 5.91621579 2.87519644 0.21634650 -0.06295712 0.30065720 Ca 11.73776788 8.79986152 2.88232297 -0.25639210 0.08185575 0.38369304 Ca 0.04202851 11.72475833 0.00386057 -0.11881401 -0.07066988 -0.12169138 Ca 2.99175454 14.71192141 0.01252531 0.07504587 0.09914771 -0.10747055 Ca 2.97380194 11.73064182 2.96322670 0.12348295 -0.15215505 0.13289728 Ca 0.03475785 14.61717619 2.97833340 -0.13071520 0.16922385 0.03915348 Ca 5.88687140 11.75399282 0.03197702 0.01303331 -0.16069685 -0.18299989 Ca 8.80644199 14.66019269 0.00720118 -0.03657687 0.10317575 -0.08104777 Ca 8.74495151 11.70375541 2.96367752 0.09856006 -0.17290096 0.21992244 Ca 5.84123287 14.62636513 2.97996751 0.08469337 0.19786989 0.15219974 Ca 11.76546762 11.77604314 0.00035204 -0.16237722 -0.15061781 -0.13140297 Ca 14.69462181 14.66969650 0.03900505 0.06439044 0.06500738 -0.03796920 Ca 14.72666487 11.68470233 2.95549565 0.11770465 -0.11281704 0.16426387 Ca 11.70014794 14.68185583 2.95056811 -0.13906530 0.10899212 0.14226453 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