500 Lattice="13.551872482144386 0.0 0.0 0.0 13.551872482144386 0.0 0.0 0.0 13.551872482144386" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1363.994043117813 stress="-0.07889240806248653 0.0008955503112032756 -0.002492429067307983 0.0008955503112032756 -0.0857388434970665 -0.003455021906632973 -0.002492429067307983 -0.003455021906632973 -0.07775007237101793" free_energy=-1363.994043117813 pbc="F F F" C 0.02201905 0.01745620 0.02399909 3.37192784 3.30553780 3.46749778 C 1.34125135 1.36399364 0.00293728 1.11786038 0.41203404 -4.43402153 C 1.35935660 0.02624444 1.33362805 -0.42674227 -3.92379952 0.75922369 C 0.00396678 1.37952499 1.36532075 -5.14634119 -1.37610412 1.20086805 C 2.72556786 0.00853173 0.01615212 -1.59201075 1.59421643 1.64508300 C 4.04942728 1.36664830 0.01968783 1.62538790 0.55697862 -4.57130966 C 4.05225734 0.00946097 1.32366582 3.05453721 -4.05153542 1.38511513 C 2.73413921 1.33752422 1.34871341 -2.11173363 1.68530547 1.85854356 C 5.43137023 0.01153752 0.01667727 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