LAMMPS data file via write_data, version 2 Aug 2023, timestep = 916, units = metal 24 atoms 4 atom types 12 bonds 2 bond types 0.07466879074489015 5.899267315514179 xlo xhi 0.044694831313396556 3.5691444703147535 ylo yhi 0.10466254313543863 6.9188561237431285 zlo zhi 7.904163261800276e-15 1.217677272562627e-07 -3.0393777804350877e-16 xy xz yz Atom Type Labels 1 CaC 2 CaS 3 FC 4 FS Bond Type Labels 1 FC-FS 2 CaC-CaS Masses 1 36.072 2 4.008 3 17.098562844 4 1.899840316 Pair Coeffs # born/coul/long/cs 1 0 1 0 0 0 2 0 1 0 0 0 3 0 1 0 0 0 4 1801.01 0.293 0 109.1 0 Bond Coeffs # harmonic 1 101.2 0 2 309.9 0 Atoms # full 1 0 1 -3.24 4.453992585186319 0.9258072410637954 6.166661897800907 0 0 0 2 0 1 -3.24 4.43224284084096 2.6880320605645975 2.7595650460716654 0 0 0 3 0 1 -3.24 1.5199436141702776 2.688032060564496 0.856856952072299 0 0 0 4 0 1 -3.24 1.5416931689567765 0.9258072410638619 4.263953758730058 0 0 0 5 0 3 1.38 0.9269030091074065 0.925807241063823 6.407540558905704 0 0 0 6 0 3 1.38 2.134733940715551 2.6880320605645123 3.0004437118753016 0 0 0 7 0 3 1.38 5.047033148906173 2.6880320605645007 0.6159782363209574 0 0 0 8 0 3 1.38 3.8392022083788615 0.9258072410639022 4.0230751153612605 0 0 0 9 0 3 1.38 3.1063672633889237 0.9258072410638094 1.2535321482173658 0 0 0 10 0 3 1.38 5.779868212493348 2.688032060564628 4.6606288559558235 0 0 0 11 0 3 1.38 2.867568899278135 2.6880320605643746 5.769986729904761 0 0 0 12 0 3 1.38 0.19406792674757573 0.9258072410639172 2.3628899220174997 0 0 0 13 0 2 5.24 4.454225533019858 0.9258072410637959 6.169018086303884 0 0 0 14 0 2 5.24 4.432009881736857 2.6880320605645975 2.7619212535808058 0 0 0 15 0 2 5.24 1.5197106752093774 2.688032060564495 0.8545007585598419 0 0 0 16 0 2 5.24 1.5419261159195126 0.9258072410638619 4.261597568095968 0 0 0 17 0 4 -2.38 0.9270564049177115 0.9258072410638231 6.407876164792615 0 0 0 18 0 4 -2.38 2.1345805437953635 2.6880320605645136 3.000779315388822 0 0 0 19 0 4 -2.38 5.046879750749525 2.688032060564502 0.6156426266448114 0 0 0 20 0 4 -2.38 3.839355604974673 0.9258072410639003 4.022739507346707 0 0 0 21 0 4 -2.38 3.104625037194814 0.925807241063809 1.2448753176526346 0 0 0 22 0 4 -2.38 5.7816104403096675 2.6880320605646273 4.6519720247124035 0 0 0 23 0 4 -2.38 2.869311113928998 2.6880320605643764 5.778643572396519 0 0 0 24 0 4 -2.38 0.1923257065437085 0.9258072410639167 2.3715467479327814 0 0 0 Velocities 1 -0.002781766826707606 -3.1506953470286066e-13 -0.05428111659716706 2 0.002803882662858082 -4.114948656088974e-12 -0.05428787075831063 3 0.002776488804514439 -1.1049069660955496e-14 0.05428599931493439 4 -0.002803688471658204 -5.484281098338179e-13 0.054282574819158665 5 0.009600629906675418 -2.622552729750608e-13 0.013501901667444414 6 -0.009583386812123874 3.678169083915028e-12 0.013497076182559888 7 -0.009589979051823209 -5.191839389512527e-13 -0.013501699850509453 8 0.00960286901497502 -1.9282841336323218e-14 -0.013519238656033798 9 0.023486782015810108 1.1687046483171442e-12 0.003106929009298567 10 -0.023491728831340982 -3.993259666554199e-12 0.003101425522380175 11 -0.02348848981059175 7.0043058339854094e-12 -0.0031099722413332237 12 0.02348948249258591 -1.2655260868232488e-12 -0.0031100392565403825 13 -0.002693623097614617 -7.232452059853291e-14 -0.05587549356273187 14 0.0026710028371099196 -3.013725480228888e-12 -0.05584881009801223 15 0.0027015750869181197 -3.80341852291081e-13 0.05588008845840245 16 -0.0027111841814344765 -4.902538975069362e-13 0.055868320542901126 17 0.01000608134002658 -2.3254854375481407e-13 0.012658337090034298 18 -0.009998283770513292 3.2391225731392692e-12 0.012659760097730998 19 -0.009987630344739179 -6.131939187456977e-13 -0.012661024139315628 20 0.010002643611281685 1.634317038302865e-13 -0.012658333959464113 21 0.024131895535813425 9.194856815552138e-13 0.0051210265681500165 22 -0.024139289474502685 -4.539230225480883e-12 0.005132914842293349 23 -0.024147174474025628 7.548491314309815e-12 -0.005106041637086032 24 0.024141416248059832 -1.7037114538613411e-12 -0.005133652107280468 Bonds 1 2 1 13 2 2 2 14 3 2 3 15 4 2 4 16 5 1 5 17 6 1 6 18 7 1 7 19 8 1 8 20 9 1 9 21 10 1 10 22 11 1 11 23 12 1 12 24