# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = CaZn3 # 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 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 4.264217896e+02 nan nan 1.06 3.923394979e+02 nan nan 1.08 3.609524494e+02 nan nan 1.10 3.320477509e+02 nan nan 1.12 3.054293208e+02 3.690285943e+02 nan 1.14 2.809165649e+02 3.420805378e+02 nan 1.16 2.583431541e+02 3.170650929e+02 4.299434259e+02 1.18 2.375558997e+02 2.938448943e+02 3.994716238e+02 1.20 2.184137162e+02 2.722922694e+02 3.711140430e+02 1.22 2.007866667e+02 2.522885592e+02 3.447257600e+02 1.24 1.845550823e+02 2.337234871e+02 3.201716822e+02 1.26 1.696087509e+02 2.164945703e+02 2.973258879e+02 1.28 1.558461713e+02 2.005065739e+02 2.760710107e+02 1.30 1.431738642e+02 1.856710014e+02 2.562976638e+02 1.32 1.315057385e+02 1.719056217e+02 2.379039037e+02 1.34 1.207625074e+02 1.591340285e+02 2.207947286e+02 1.36 1.108711506e+02 1.472852312e+02 2.048816110e+02 1.38 1.017644189e+02 1.362932732e+02 1.900820608e+02 1.40 9.338037746e+01 1.260968777e+02 1.763192179e+02 1.42 8.566198596e+01 1.166391182e+02 1.635214720e+02 1.44 7.855671138e+01 1.078671118e+02 1.516221077e+02 1.46 7.201617121e+01 9.973173386e+01 1.405589734e+02 1.48 6.599580534e+01 9.218735289e+01 1.302741722e+02 1.50 6.045457364e+01 8.519158392e+01 1.207137736e+02 1.52 5.535467733e+01 7.870505916e+01 1.118275446e+02 1.54 5.066130263e+01 7.269121462e+01 1.035686991e+02 1.56 4.634238452e+01 6.711609194e+01 9.589366295e+01 1.58 4.236838934e+01 6.194815384e+01 8.876185654e+01 1.60 3.871211438e+01 5.715811284e+01 8.213549057e+01 1.62 3.534850352e+01 5.271877171e+01 7.597937629e+01 1.64 3.225447749e+01 4.860487544e+01 7.026074825e+01 1.66 2.940877735e+01 4.479297336e+01 6.494909914e+01 1.68 2.679182056e+01 4.126129118e+01 6.001602567e+01 1.70 2.438556846e+01 3.798961191e+01 5.543508491e+01 1.72 2.217340408e+01 3.495916522e+01 5.118166029e+01 1.74 2.014001980e+01 3.215252461e+01 4.723283677e+01 1.76 1.827131381e+01 2.955351185e+01 4.356728427e+01 1.78 1.655429483e+01 2.714710812e+01 4.016514923e+01 1.80 1.497699437e+01 2.491937149e+01 3.700795331e+01 1.82 1.352838585e+01 2.285736016e+01 3.407849908e+01 1.84 1.219831031e+01 2.094906122e+01 3.136078212e+01 1.86 1.097740786e+01 1.918332438e+01 2.883990899e+01 1.88 9.857054551e+00 1.754980044e+01 2.650202093e+01 1.90 8.829304411e+00 1.603888409e+01 2.433422261e+01 1.92 7.886835870e+00 1.464166076e+01 2.232451581e+01 1.94 7.022902559e+00 1.334985730e+01 2.046173762e+01 1.96 6.231287959e+00 1.215579610e+01 1.873550286e+01 1.98 5.506263653e+00 1.105235246e+01 1.713615034e+01 2.00 4.842550883e+00 1.003291508e+01 1.565469297e+01 2.02 4.235285124e+00 9.091349258e+00 1.428277109e+01 2.04 3.679983509e+00 8.221962747e+00 1.301260913e+01 2.06 3.172514796e+00 7.419474063e+00 1.183697519e+01 2.08 2.709071705e+00 6.678983023e+00 1.074914335e+01 2.10 2.286145477e+00 5.995943386e+00 9.742858682e+00 2.12 1.900502413e+00 5.366137460e+00 8.812304511e+00 2.14 1.549162274e+00 4.785652502e+00 7.952072056e+00 2.16 1.229378396e+00 4.250858820e+00 7.157132084e+00 2.18 9.386193613e-01 3.758389422e+00 6.422808543e+00 2.20 6.745521328e-01 3.305121139e+00 5.744754001e+00 2.22 4.350265006e-01 2.888157078e+00 5.118926784e+00 2.24 2.180607631e-01 2.504810343e+00 4.541569685e+00 2.26 2.182854858e-02 2.152588919e+00 4.009190146e+00 2.28 -1.553533525e-01 1.829181636e+00 3.518541804e+00 2.30 -3.150361723e-01 1.532445137e+00 3.066607320e+00 2.32 -4.586494806e-01 1.260391786e+00 2.650582392e+00 2.34 -5.875106931e-01 1.011178440e+00 2.267860866e+00 2.36 -7.028338205e-01 7.830960244e-01 1.916020896e+00 2.38 -8.057375442e-01 5.745598588e-01 1.592812046e+00 2.40 -8.972526467e-01 3.841006798e-01 1.296143297e+00 2.42 -9.783288642e-01 2.103563045e-01 1.024071882e+00 2.44 -1.049841207e+00 5.206389592e-02 7.747928982e-01 2.46 -1.112595770e+00 -9.194721662e-02 5.466296396e-01 2.48 -1.167335109e+00 -2.227621996e-01 3.380246038e-01 2.50 -1.214743177e+00 -3.413868992e-01 1.475311225e-01 2.52 -1.255449885e+00 -4.487535790e-01 -2.619442336e-02 2.54 -1.290035310e+00 -5.457262451e-01 -1.843998473e-01 2.56 -1.319033562e+00 -6.331055866e-01 -3.282438952e-01 2.58 -1.342936360e+00 -7.116335619e-01 -4.588025135e-01 2.60 -1.362196328e+00 -7.819976519e-01 -5.770746798e-01 2.62 -1.377230028e+00 -8.448348082e-01 -6.839878260e-01 2.64 -1.388420765e+00 -9.007351160e-01 -7.804028824e-01 2.66 -1.396121169e+00 -9.502451924e-01 -8.671189695e-01 2.68 -1.400655578e+00 -9.938713392e-01 -9.448777610e-01 2.70 -1.402322235e+00 -1.032082469e+00 -1.014367541e+00 2.72 -1.401395317e+00 -1.065312818e+00 -1.076226979e+00 2.74 -1.398126802e+00 -1.093964466e+00 -1.131048637e+00 2.76 -1.392748199e+00 -1.118409670e+00 -1.179382234e+00 2.78 -1.385472135e+00 -1.138993033e+00 -1.221737677e+00 2.80 -1.376493827e+00 -1.156033515e+00 -1.258587886e+00 2.82 -1.365992435e+00 -1.169826293e+00 -1.290371414e+00 2.84 -1.354132313e+00 -1.180644500e+00 -1.317494888e+00 2.86 -1.341064164e+00 -1.188740820e+00 -1.340335272e+00 2.88 -1.326926104e+00 -1.194348985e+00 -1.359241979e+00 2.90 -1.311844645e+00 -1.197685149e+00 -1.374538825e+00 2.92 -1.295935601e+00 -1.198949177e+00 -1.386525857e+00 2.94 -1.279304928e+00 -1.198325823e+00 -1.395481040e+00 2.96 -1.262049493e+00 -1.195985843e+00 -1.401661835e+00 2.98 -1.244257791e+00 -1.192087007e+00 -1.405306658e+00 3.00 -1.226010600e+00 -1.186775056e+00 -1.406636241e+00 3.02 -1.207381593e+00 -1.180184575e+00 -1.405854899e+00 3.04 -1.188437893e+00 -1.172439815e+00 -1.403151698e+00 3.06 -1.169240599e+00 -1.163655444e+00 -1.398701550e+00 3.08 -1.149845256e+00 -1.153937250e+00 -1.392666231e+00 3.10 -1.130302301e+00 -1.143382796e+00 -1.385195314e+00 3.12 -1.110657472e+00 -1.132082019e+00 -1.376427056e+00 3.14 -1.090952178e+00 -1.120117791e+00 -1.366489204e+00 3.16 -1.071223853e+00 -1.107566442e+00 -1.355499755e+00 3.18 -1.051506273e+00 -1.094498237e+00 -1.343567658e+00 3.20 -1.031829853e+00 -1.080977825e+00 -1.330793467e+00 3.22 -1.012221917e+00 -1.067064652e+00 -1.317269951e+00 3.24 -9.927069569e-01 -1.052813350e+00 -1.303082650e+00 3.26 -9.733068590e-01 -1.038274087e+00 -1.288310410e+00 3.28 -9.540411214e-01 -1.023492900e+00 -1.273025858e+00 3.30 -9.349270521e-01 -1.008512003e+00 -1.257295864e+00 3.32 -9.159799520e-01 -9.933700719e-01 -1.241181956e+00 3.34 -8.972132830e-01 -9.781025044e-01 -1.224740711e+00 3.36 -8.786388248e-01 -9.627416678e-01 -1.208024119e+00 3.38 -8.602668178e-01 -9.473171250e-01 -1.191079918e+00 3.40 -8.421060963e-01 -9.318558444e-01 -1.173951909e+00 3.42 -8.241642103e-01 -9.163823956e-01 -1.156680245e+00 3.44 -8.064475389e-01 -9.009191297e-01 -1.139301702e+00 3.46 -7.889613939e-01 -8.854863475e-01 -1.121849929e+00 3.48 -7.717101158e-01 -8.701024549e-01 -1.104355683e+00 3.50 -7.546971627e-01 -8.547841071e-01 -1.086847043e+00 3.52 -7.379251916e-01 -8.395463425e-01 -1.069349613e+00 3.54 -7.213961333e-01 -8.244027065e-01 -1.051886705e+00 3.56 -7.051112627e-01 -8.093653670e-01 -1.034479520e+00 3.58 -6.890712617e-01 -7.944452204e-01 -1.017147300e+00 3.60 -6.732762787e-01 -7.796519911e-01 -9.999074847e-01 3.62 -6.577259831e-01 -7.649943228e-01 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