# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Mendelev-M-I-Han-S-Srolovitz-D-J-et-al--Fe-2 # implementation = 2003--Mendelev-M-I--Fe-2--LAMMPS--ipr2 # composition = Fe # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 5.498493304e+06 nan 0.70 nan nan nan nan nan nan nan nan 4.591341043e+06 nan 0.72 nan nan nan nan nan nan nan nan 3.842042276e+06 nan 0.74 nan nan nan nan nan 3.186226932e+06 nan nan 3.222068980e+06 nan 0.76 nan nan nan nan nan 2.692271160e+06 nan nan 2.708174312e+06 nan 0.78 nan nan nan nan nan 2.280899010e+06 nan nan 2.281393756e+06 nan 0.80 nan nan nan nan nan 1.937381810e+06 nan nan 1.926266761e+06 nan 0.82 nan nan nan nan nan 1.649721048e+06 nan nan 1.630067109e+06 nan 0.84 nan nan nan 4.214960970e+06 4.215246529e+06 1.408171651e+06 nan nan 1.381537439e+06 2.330598790e+06 0.86 nan 1.707074574e+06 nan 3.612368296e+06 3.612607063e+06 1.204793884e+06 1.920424417e+06 nan 1.172515397e+06 1.985275364e+06 0.88 nan 1.451453314e+06 nan 3.101793838e+06 3.101985426e+06 1.033095734e+06 1.636124758e+06 nan 9.965415467e+05 1.694283921e+06 0.90 nan 1.235038989e+06 nan 2.668268246e+06 2.668417737e+06 8.877571639e+05 1.395976386e+06 nan 8.482365333e+05 1.448687293e+06 0.92 nan 1.050134629e+06 nan 2.299386124e+06 2.299506793e+06 7.644174165e+05 1.192886532e+06 nan 7.231107492e+05 1.241031787e+06 0.94 nan 8.918740910e+05 nan 1.984880737e+06 1.984983451e+06 6.594893842e+05 1.020917323e+06 nan 6.174137712e+05 1.065146371e+06 0.96 1.716131174e+06 7.566937249e+05 1.412379390e+06 1.716220986e+06 1.716310797e+06 5.700151833e+05 8.748415947e+05 1.498795935e+06 5.280187967e+05 9.159072073e+05 0.98 1.486216732e+06 6.414479347e+05 1.216784597e+06 1.486294531e+06 1.486372731e+06 4.935465780e+05 7.502399875e+05 1.295927357e+06 4.523122671e+05 7.890485200e+05 1.00 1.289093878e+06 5.433699739e+05 1.049289861e+06 1.289159886e+06 1.289226317e+06 4.280513656e+05 6.439062607e+05 1.120041541e+06 3.881100149e+05 6.810138917e+05 1.02 1.117826823e+06 4.597890867e+05 9.044532896e+05 1.117883671e+06 1.117940754e+06 3.711886486e+05 5.524743878e+05 9.667184845e+05 3.330979682e+05 5.878533813e+05 1.04 9.674002119e+05 3.884873692e+05 7.781998674e+05 9.674516312e+05 9.675031442e+05 3.212688753e+05 4.733521430e+05 8.327563849e+05 2.855377563e+05 5.066671139e+05 1.06 8.356311710e+05 3.277980157e+05 6.684136821e+05 8.356771274e+05 8.357230944e+05 2.775473274e+05 4.050076991e+05 7.160241633e+05 2.444773214e+05 4.360475266e+05 1.08 7.205060287e+05 2.762484650e+05 5.731651414e+05 7.205425331e+05 7.205789670e+05 2.393412513e+05 3.460791324e+05 6.145694233e+05 2.090800332e+05 3.747341902e+05 1.10 6.201759020e+05 2.325398086e+05 4.907287128e+05 6.202014140e+05 6.202267972e+05 2.060389478e+05 2.953587585e+05 5.266114412e+05 1.786102123e+05 3.215999906e+05 1.12 5.329512741e+05 1.955479860e+05 4.195448658e+05 5.329661345e+05 5.329808406e+05 1.770820948e+05 2.517779509e+05 4.505339518e+05 1.524207575e+05 2.756384262e+05 1.14 4.572945557e+05 1.642912933e+05 3.582101745e+05 4.573007524e+05 4.573067831e+05 1.519630737e+05 2.143941787e+05 3.848753179e+05 1.299410916e+05 2.359515532e+05 1.16 3.918142514e+05 1.379237120e+05 3.054691130e+05 3.918147673e+05 3.918151351e+05 1.302224698e+05 1.823774964e+05 3.283257867e+05 1.106731595e+05 2.017408625e+05 1.18 3.352445714e+05 1.157133370e+05 2.602020949e+05 3.352438330e+05 3.352430185e+05 1.114452143e+05 1.549987041e+05 2.797163814e+05 9.418093796e+04 1.722943856e+05 1.20 2.864708911e+05 9.703028536e+04 2.214162662e+05 2.864716563e+05 2.864724515e+05 9.525855674e+04 1.316193364e+05 2.380189239e+05 8.008323714e+04 1.469895621e+05 1.22 2.445044366e+05 8.133281455e+04 1.882369118e+05 2.445075432e+05 2.445107913e+05 8.133066258e+04 1.116821516e+05 2.023205691e+05 6.804772082e+04 1.252794846e+05 1.24 2.084644733e+05 6.815722823e+04 1.598937207e+05 2.084695032e+05 2.084747450e+05 6.936422046e+04 9.470022371e+04 1.718138685e+05 5.778380228e+04 1.066825393e+05 1.26 1.775697303e+05 5.710785373e+04 1.357107491e+05 1.775753725e+05 1.775812198e+05 5.909459627e+04 8.025169949e+04 1.457870684e+05 4.903702976e+04 9.077583422e+04 1.28 1.511299299e+05 4.784837370e+04 1.151068118e+05 1.511350546e+05 1.511403083e+05 5.029724788e+04 6.797316969e+04 1.236155734e+05 4.159162988e+04 7.718908406e+04 1.30 1.285360630e+05 4.009346645e+04 9.757581854e+04 1.285400468e+05 1.285440524e+05 4.277435995e+04 5.755016497e+04 1.047530149e+05 3.526107518e+04 6.559839932e+04 1.32 1.092534208e+05 3.360192814e+04 8.267787402e+04 1.092561938e+05 1.092588882e+05 3.635182646e+04 4.871112198e+04 8.872463926e+04 2.988415402e+04 5.572143335e+04 1.34 9.281593557e+04 2.817014626e+04 7.003164348e+04 9.281771616e+04 9.281935663e+04 3.087691269e+04 4.122208559e+04 7.511932447e+04 2.532167705e+04 4.731331162e+04 1.36 7.881913264e+04 2.362639347e+04 5.930750258e+04 7.882021183e+04 7.882114193e+04 2.621613579e+04 3.488187702e+04 6.358136457e+04 2.145112507e+04 4.016223779e+04 1.38 6.691268104e+04 1.982608148e+04 5.022068339e+04 6.691329079e+04 6.691379022e+04 2.225258338e+04 2.951628225e+04 5.380538275e+04 1.816866953e+04 3.408548549e+04 1.40 5.679351984e+04 1.664776467e+04 4.252626459e+04 5.679385357e+04 5.679414095e+04 1.888465131e+04 2.497421101e+04 4.552917825e+04 1.538713263e+04 2.892568036e+04 1.42 4.820016670e+04 1.398958679e+04 3.601442078e+04 4.820036418e+04 4.820057397e+04 1.602475210e+04 2.113159344e+04 3.852764178e+04 1.303171493e+04 2.454716205e+04 1.44 4.090502306e+04 1.176619412e+04 3.050593877e+04 4.090516723e+04 4.090536043e+04 1.359778652e+04 1.788282542e+04 3.260621573e+04 1.103845331e+04 2.082830595e+04 1.46 3.471539816e+04 9.906087750e+03 2.584798723e+04 3.471553791e+04 3.471573810e+04 1.153942967e+04 1.513774999e+04 2.760047085e+04 9.352752444e+03 1.767064834e+04 1.48 2.946687298e+04 8.349440800e+03 2.191024424e+04 2.946705156e+04 2.946728415e+04 9.794517455e+03 1.281948076e+04 2.337079046e+04 7.927973713e+03 1.499181655e+04 1.50 2.501852062e+04 7.046228807e+03 1.858189675e+04 2.501878643e+04 2.501909212e+04 8.315924505e+03 1.086256438e+04 1.979802807e+04 6.724123477e+03 1.272101090e+04 1.52 2.124982334e+04 5.954651363e+03 1.576893138e+04 2.125022158e+04 2.125064231e+04 7.063444116e+03 9.211252745e+03 1.678090796e+04 5.706912048e+03 1.079750623e+04 1.54 1.805801205e+04 5.039809520e+03 1.339155858e+04 1.805855194e+04 1.805909715e+04 6.002749596e+03 7.817738733e+03 1.423347648e+04 4.847234576e+03 9.169349150e+03 1.56 1.535555047e+04 4.272566835e+03 1.138209219e+04 1.535619618e+04 1.535683345e+04 5.104535168e+03 6.641370142e+03 1.208280213e+04 4.120463358e+03 7.792113180e+03 1.58 1.306770646e+04 3.628597087e+03 9.683186757e+03 1.306838703e+04 1.306905137e+04 4.343829288e+03 5.647819520e+03 1.026697571e+04 3.505869573e+03 6.627535829e+03 1.60 1.113060668e+04 3.087592964e+03 8.246375709e+03 1.113124245e+04 1.113186140e+04 3.699447430e+03 4.808248290e+03 8.733401969e+03 2.985949557e+03 5.642450242e+03 1.62 9.490012298e+03 2.632614715e+03 7.030778110e+03 9.490539354e+03 9.491053811e+03 3.153485312e+03 4.097362940e+03 7.437633892e+03 2.545935189e+03 4.808702529e+03 1.64 8.099966586e+03 2.249326730e+03 6.001928793e+03 8.100349339e+03 8.100725061e+03 2.690825186e+03 3.494284657e+03 6.342185726e+03 2.172992953e+03 4.102507171e+03 1.66 6.921658316e+03 1.923813333e+03 5.130725039e+03 6.921888672e+03 6.922116623e+03 2.298655922e+03 2.982613233e+03 5.415513388e+03 1.855782853e+03 3.503964488e+03 1.68 5.922298012e+03 1.646705341e+03 4.392590013e+03 5.922389881e+03 5.922481871e+03 1.966114242e+03 2.548496665e+03 4.631068780e+03 1.585959889e+03 2.996362787e+03 1.70 5.074166997e+03 1.410840141e+03 3.766775304e+03 5.074145526e+03 5.074125000e+03 1.683991610e+03 2.180188754e+03 3.966489432e+03 1.356474844e+03 2.565584794e+03 1.72 4.353859790e+03 1.210166476e+03 3.235780854e+03 4.353754635e+03 4.353650554e+03 1.444496707e+03 1.867717954e+03 3.402960030e+03 1.161314247e+03 2.199737140e+03 1.74 3.741643931e+03 1.039553339e+03 2.784605481e+03 3.741485340e+03 3.741327778e+03 1.241043956e+03 1.602595301e+03 2.924677730e+03 9.953669882e+02 1.888843263e+03 1.76 3.220867434e+03 8.946351152e+02 2.398871193e+03 3.220683152e+03 3.220499764e+03 1.068069613e+03 1.377600191e+03 2.518361702e+03 8.542940911e+02 1.624477454e+03 1.78 2.777483818e+03 7.716867013e+02 2.068529025e+03 2.777296755e+03 2.777110393e+03 9.208742403e+02 1.186574094e+03 2.172842570e+03 7.344237255e+02 1.399517029e+03 1.80 2.399623047e+03 6.670709282e+02 1.785595478e+03 2.399450105e+03 2.399277650e+03 7.954893464e+02 1.024178383e+03 1.878702016e+03 6.326202822e+02 1.207904324e+03 1.82 2.077257308e+03 5.762317117e+02 1.543273588e+03 2.077109924e+03 2.076962846e+03 6.885639187e+02 8.859192619e+02 1.627998726e+03 5.461180577e+02 1.044501969e+03 1.84 1.801923642e+03 4.972003083e+02 1.335764679e+03 1.801809272e+03 1.801695078e+03 5.972684363e+02 7.680184519e+02 1.414045569e+03 4.725008135e+02 9.049798662e+02 1.86 1.566482292e+03 4.285193050e+02 1.158113013e+03 1.566406001e+03 1.566329808e+03 5.192152685e+02 6.673074814e+02 1.231213614e+03 4.097282430e+02 7.857022872e+02 1.88 1.364921490e+03 3.689189891e+02 1.006082433e+03 1.364886379e+03 1.364851333e+03 4.523941403e+02 5.811644935e+02 1.074772567e+03 3.560865081e+02 6.836405221e+02 1.90 1.192159460e+03 3.173139246e+02 8.760458351e+02 1.192166236e+03 1.192173065e+03 3.951105936e+02 5.071658209e+02 9.407343625e+02 3.101637428e+02 5.962338396e+02 1.92 1.043891493e+03 2.728130435e+02 7.648707414e+02 1.043938514e+03 1.043985581e+03 3.459336926e+02 4.429932151e+02 8.257318298e+02 2.707944234e+02 5.213048584e+02 1.94 9.164712192e+02 2.346220204e+02 6.697042082e+02 9.165534755e+02 9.166357683e+02 3.036528373e+02 3.873013736e+02 7.269217459e+02 2.369921931e+02 4.569989792e+02 1.96 8.068141769e+02 2.020178904e+02 5.880472806e+02 8.069236620e+02 8.070331740e+02 2.672453178e+02 3.389883424e+02 6.403744882e+02 2.079222804e+02 4.017405418e+02 1.98 7.123130032e+02 1.743398095e+02 5.177984785e+02 7.124406078e+02 7.125682303e+02 2.358487701e+02 2.971058901e+02 5.631529852e+02 1.828857004e+02 3.541956082e+02 2.00 6.307614986e+02 1.508789445e+02 4.571876452e+02 6.308974817e+02 6.310334755e+02 2.087326402e+02 2.608310974e+02 4.944607373e+02 1.612976361e+02 3.132344846e+02 2.02 5.580655823e+02 1.306552300e+02 4.032796675e+02 5.582000277e+02 5.583344787e+02 1.845355614e+02 2.287028619e+02 4.328330423e+02 1.421037392e+02 2.767872426e+02 2.04 4.914010881e+02 1.129165369e+02 3.540706165e+02 4.915244894e+02 4.916478933e+02 1.623196228e+02 1.996706098e+02 3.771920886e+02 1.245713476e+02 2.434208024e+02 2.06 4.306860650e+02 9.731132192e+01 3.094076179e+02 4.307900214e+02 4.308939788e+02 1.420624414e+02 1.736010616e+02 3.273409835e+02 1.086538884e+02 2.130750907e+02 2.08 3.757850703e+02 8.354370288e+01 2.691207041e+02 3.758630650e+02 3.759410600e+02 1.237265970e+02 1.503530051e+02 2.830379952e+02 9.429239056e+01 1.856656070e+02 2.10 3.265129109e+02 7.141036211e+01 2.330297875e+02 3.265609648e+02 3.266090188e+02 1.072602075e+02 1.297579141e+02 2.440052314e+02 8.142387188e+01 1.610856709e+02 2.12 2.826395293e+02 6.073879032e+01 2.009562951e+02 2.826567039e+02 2.826738786e+02 9.259750238e+01 1.116165530e+02 2.099343808e+02 6.998060102e+01 1.392091969e+02 2.14 2.438962545e+02 5.137631253e+01 1.727017276e+02 2.438850140e+02 2.438737734e+02 7.965981789e+01 9.573530543e+01 1.804969651e+02 5.989336429e+01 1.198944228e+02 2.16 2.099888934e+02 4.320011000e+01 1.480469676e+02 2.099545177e+02 2.099201420e+02 6.835704354e+01 8.192638905e+01 1.552679295e+02 5.109177512e+01 1.029915493e+02 2.18 1.806108511e+02 3.611723850e+01 1.267553607e+02 1.805599147e+02 1.805089784e+02 5.858954246e+01 7.000747434e+01 1.336944542e+02 4.349789044e+01 8.834714351e+01 2.20 1.554448961e+02 3.004584124e+01 1.085679419e+02 1.553843726e+02 1.553238492e+02 5.025055829e+01 5.981311499e+01 1.152723354e+02 3.702737577e+01 7.580426005e+01 2.22 1.341066457e+02 2.489496409e+01 9.317664460e+01 1.340430097e+02 1.339793738e+02 4.320762307e+01 5.117071045e+01 9.953639629e+01 3.157583688e+01 6.517329922e+01 2.24 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