16 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.16778154272534 stress="0.00025330334743993053 3.3854472255904158e-06 9.495522149467052e-06 3.3854472255904158e-06 0.000256558260261403 2.2981209549185708e-05 9.495522149467052e-06 2.2981209549185708e-05 0.00027758540640042986" free_energy=-40.16778154272534 pbc="F F F" Fe 20.81668137 20.91986395 20.74396547 0.77702445 0.88211746 0.83479372 Fe 22.59073906 22.77219963 22.43381326 -0.62507148 -2.20394313 -0.44190022 Fe 24.13132919 21.25978669 20.72592512 -0.57364200 1.10044250 1.28811587 Fe 25.28504734 22.68365717 22.70288723 -0.07433399 0.84675974 -0.80679408 Fe 21.08343331 23.56876375 20.94809454 0.03718341 0.42629245 0.08611682 Fe 22.60184678 25.73171545 22.54326986 0.27471059 -2.03104696 0.36398425 Fe 23.88019032 24.21219253 20.92485375 -0.23912828 -0.53053524 1.81522492 Fe 25.62990665 25.28220450 22.78278197 -1.40556368 -0.93323579 0.26571405 Fe 21.06210000 21.13362859 23.82702941 1.12207882 1.25682154 -0.42964839 Fe 22.57034430 22.54852473 25.55473499 0.25692951 0.29491731 -1.98579765 Fe 23.91561068 21.13661615 23.65125670 -1.14496246 0.63032458 0.70851268 Fe 25.37719504 22.29869006 25.61041876 -1.27624937 0.76826546 -1.26633233 Fe 20.76735611 23.83533445 23.72342066 2.10422980 -0.35541399 -0.15852274 Fe 22.58611608 25.53369179 25.52598936 0.46402070 -1.11563847 -1.07918649 Fe 23.72329650 23.96375436 23.90583543 1.20433144 1.79310530 1.69955045 Fe 25.25559716 25.20178472 25.79874826 -0.90155746 -0.82923276 -0.89383086