500 Lattice="19.831729816453134 0.0 0.0 0.0 19.831729816453134 0.0 0.0 0.0 19.831729816453134" Properties=species:S:1:pos:R:3:forces:R:3 energy=-917.6711351954618 stress="-0.001873877374247129 0.0029872809038024406 0.0015924912694153187 0.0029872809038024406 -0.0022887283967225626 -0.001967988481685389 0.0015924912694153187 -0.001967988481685389 -0.010572367518242124" free_energy=-917.6711351954618 pbc="F F F" Fe 0.00084142 0.01743841 0.00555696 1.07514461 1.08504493 1.06963395 P 2.01622845 1.98041729 0.00547509 0.04128560 -1.62845318 -0.09515096 Fe 1.97613294 0.00291863 1.97613537 0.01380874 1.42384399 0.14085181 Fe 0.03901624 1.97893939 1.96404415 1.36265280 0.03792687 0.06986595 Fe 3.99492973 0.03084680 0.00569846 -0.13609683 1.13812079 1.18488259 Fe 5.93434740 1.92105515 0.02160096 0.01708646 0.37748643 1.27685926 Fe 5.92149535 0.03841818 1.99874734 -0.09467408 1.14078555 0.18388108 Fe 3.97523680 2.00673940 1.99017760 -0.18706108 0.00792827 0.38600288 Fe 7.92822547 0.01292504 0.01240435 0.05294874 1.14141547 1.13598567 Fe 9.89222841 2.01334446 0.00459208 0.15378480 0.03446542 1.27001589 Fe 9.89080417 0.02042996 1.95115453 0.21982637 1.28012387 0.15650274 P 7.91448624 1.99527896 1.97635050 -3.04992451 -1.41079004 -1.60756682 Fe 11.88409356 0.01955165 0.01365322 0.00440438 1.27232155 1.31044375 P 13.89487978 2.00748563 0.04646784 -1.87673334 -0.03941792 -0.04531043 P 13.87296447 0.02083602 2.01019255 -1.77850635 -1.84365111 -1.87905383 Fe 11.90348270 2.00334698 1.98619018 -0.04648051 -0.07066319 0.10516358 Fe 15.89003749 0.03544300 0.03944123 -0.03359644 1.17316511 1.25516853 Fe 17.87726852 1.96249118 0.01122212 -1.39757805 -0.01896900 1.29264180 P 17.82014050 0.01466354 1.94818691 0.24022454 1.52628939 -1.61489557 Fe 15.90630045 1.96914328 1.92214383 0.01134178 -0.08524584 0.09382593 Fe 0.03415462 3.92921644 0.01131014 1.28437758 0.15122736 1.32710424 Fe 2.00888687 6.02057323 0.02061965 -0.19896855 -0.01281516 1.41409275 P 1.96981067 3.94409241 1.99323099 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