500 Lattice="17.4312488001539 0.0 0.0 0.0 17.4312488001539 0.0 0.0 0.0 17.4312488001539" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1549.1028240929836 stress="-0.01511092376989428 0.0017361358664086447 -6.241504675600627e-05 0.0017361358664086447 -0.015679355641102493 0.0009082619035700122 -6.241504675600627e-05 0.0009082619035700122 -0.014978417942909184" free_energy=-1549.1028240929836 pbc="F F F" Fe 0.01491332 0.01190397 0.01806331 0.22432023 0.88755560 -0.00636904 Fe 1.77416028 1.76908627 0.04431353 -0.59450363 -0.32941442 -0.49327214 C 1.72973578 0.02348691 1.72858981 0.54110068 -1.22743732 -0.38451074 C 0.02494819 1.76552360 1.75385756 -1.76630825 -0.82366236 -1.39958319 C 3.47409828 0.00753478 0.00964674 0.87832022 0.11293061 -0.77061410 Fe 5.21841260 1.76461070 0.03479259 1.20940203 -0.48469678 0.23371466 Fe 5.19657261 0.00356905 1.75223844 2.24021130 0.72464492 -1.10449450 Fe 3.50373542 1.71625756 1.73924576 -0.78309905 0.90775297 1.34288880 C 6.96643514 0.00520178 0.01542240 -0.47646786 -0.03177945 0.07447126 Fe 8.72419659 1.72125451 0.00177522 -0.81751489 0.59204672 0.82249600 Fe 8.68990136 0.00047076 1.77754910 0.95898037 0.49468953 -1.27226601 C 6.99996923 1.75337130 1.75246313 -0.71633565 -0.58227528 -1.27259788 C 10.46478215 0.02461146 0.00114553 -0.93863718 -0.71089374 -0.45468614 Fe 12.20925236 1.74776887 0.03805141 -0.38627919 0.28263495 -0.82268245 C 12.18732779 0.03011470 1.74729172 0.07659891 -1.38486236 0.52960026 C 10.45121283 1.71289647 1.74677223 -1.10160148 2.51010525 0.57798845 C 13.97625149 0.01856726 0.01249892 -0.37158427 -0.33451411 -1.56676499 Fe 15.64349595 1.79906877 0.02935522 0.62468110 -0.42237912 -0.75942905 Fe 15.69709098 0.01984789 1.71056190 -0.60721175 0.64155218 1.47725656 C 13.94422552 1.73558616 1.71039702 0.07440989 -0.49040064 1.88206479 C 0.00362482 3.46456257 0.04245482 0.54005333 1.41378515 -0.47835585 Fe 1.75924850 5.24313000 0.01089084 -0.81086766 -0.56061996 -0.85456477 Fe 1.74550393 3.45422733 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0.81499451 0.82685357 -0.57430709 C 15.70280405 5.22470754 0.00035969 0.47109116 -0.01281592 -0.44924930 C 15.69521203 3.50117660 1.73872691 1.51841413 -0.75324012 -0.14026244 C 13.99766862 5.20028868 1.75338665 -0.49450516 0.83561793 -1.08021649 Fe 0.02498869 6.92017487 0.04786700 -0.45578881 0.20983908 -0.31651817 Fe 1.71131995 8.73520278 0.02828946 1.33969555 -0.94730253 -0.22630714 Fe 1.70960647 6.95727519 1.76572399 2.78062751 1.01457303 -1.36340447 Fe 0.02760069 8.73823319 1.72890321 -1.03432151 -0.75064575 0.43930025 C 3.48853376 6.99705018 0.00662750 -0.60075385 -0.62022606 -0.08750740 Fe 5.23311185 8.68375958 0.02940028 1.01604987 1.08486446 -0.52491951 Fe 5.24677096 6.99234252 1.75690637 -0.68952922 -1.66498359 -0.23049606 C 3.50472022 8.71011149 1.73267140 -1.69184221 -1.20173321 3.11022555 Fe 6.95404602 6.96850753 0.02328406 1.11299010 0.06900901 0.34694843 C 8.74366408 8.71592867 0.00476959 -1.19399094 -0.36731220 -0.68484811 C 8.70224548 6.94741792 1.75162894 1.44276121 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