108 Lattice="17.639433822160218 0.0 0.0 0.0 17.639433822160218 0.0 0.0 0.0 17.639433822160218" Properties=species:S:1:pos:R:3:forces:R:3 energy=-108.69212360589417 stress="-0.00045101138236523715 0.00016628862246308767 -2.5481484624085625e-05 0.00016628862246308767 -0.0004583878545287394 -9.523944051479099e-05 -2.5481484624085625e-05 -9.523944051479099e-05 -0.00047331386344942356" free_energy=-108.69212360589417 pbc="F F F" Ca 0.00659589 0.02646031 0.03796581 -0.07448405 -0.11814399 -0.11513067 Ca 2.90543668 2.97403902 0.00588717 0.17733145 0.10999533 -0.24542181 Ca 2.90613864 0.04966705 2.97838278 0.23329629 -0.24342448 0.08673933 Ca 0.03574596 2.88423233 2.88795380 -0.25261779 0.29892713 0.22187887 Ca 5.87649473 0.03971938 0.05773374 -0.01017734 -0.14452971 -0.12353514 Ca 8.77757921 2.95742623 0.05535654 0.10490962 0.14829544 -0.16659913 Ca 8.86061688 0.04757392 2.96490004 -0.12574683 -0.15323301 0.17283913 Ca 5.83869682 2.93487803 2.88793774 0.05435064 0.16830874 0.35746004 Ca 11.72491037 0.02650308 0.03823784 -0.11312164 -0.13858341 -0.13718517 Ca 14.64887854 2.91000293 0.01447774 0.13034980 0.17687110 -0.15614377 Ca 14.75803961 0.05289949 2.90710955 0.10573869 -0.15346136 0.17477830 Ca 11.78720810 2.93536338 2.99803957 -0.21054919 0.29525355 0.09976674 Ca 0.01577492 5.93405705 0.04525023 -0.15067635 -0.04629535 -0.14490573 Ca 2.94020164 8.78643679 0.03628622 0.22934122 0.00902951 -0.19893229 Ca 2.96814131 5.82587648 2.90304012 0.16499502 0.09359140 0.31190702 Ca 0.04647053 8.79185728 2.90754475 -0.14392769 0.01020740 0.27237632 Ca 5.92272072 5.83418973 0.03403059 -0.04194786 0.09348366 -0.17024331 Ca 8.84720847 8.78447193 0.01503105 -0.07155084 0.03770204 -0.07856924 Ca 8.77124516 5.84576237 2.94490663 0.07768210 0.10318521 0.23568804 Ca 5.85178928 8.80144563 2.90674451 0.10708074 0.01237576 0.30183797 Ca 11.77818735 5.93224082 0.01479977 -0.18169154 -0.08064236 -0.11376452 Ca 14.74761714 8.81418128 0.03955635 0.08261105 0.03761999 -0.16490981 Ca 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5.89370973 11.79634602 5.92740610 0.05509725 -0.24850305 -0.04171956 Ca 8.87228833 14.73994856 5.82570335 -0.09393388 0.05001497 0.06839643 Ca 8.77525962 11.79857626 8.86970039 0.04171369 -0.23465418 -0.14313563 Ca 5.84061791 14.74410264 8.86238337 0.08562205 0.09240831 -0.07602153 Ca 11.81453155 11.74666326 5.90546889 -0.23809035 -0.21243483 -0.03063303 Ca 14.70610668 14.71057302 5.80140388 0.10545496 0.07775257 0.03750093 Ca 14.69830451 11.77317766 8.86580375 0.13580397 -0.17340949 -0.08093015 Ca 11.78255348 14.66954788 8.76844648 -0.17995241 0.13329907 0.04270613 Ca 0.04841532 0.03086998 11.76737854 -0.16382245 -0.11917421 -0.14659364 Ca 2.93926580 2.92895317 11.72391346 0.19217176 0.30456542 -0.19578904 Ca 2.88972288 0.01280079 14.70435924 0.13789867 -0.14345184 0.15500993 Ca 0.03468755 2.96785255 14.73587222 -0.11945744 0.14242454 0.10797243 Ca 5.84588418 0.03577891 11.81154855 0.00573283 -0.17646342 -0.20921780 Ca 8.81324852 2.96426418 11.74368809 -0.05659848 0.24438273 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