# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = Al3C # 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 5.362750417e+02 nan nan 0.80 4.887051956e+02 nan nan 0.82 4.463175507e+02 nan nan 0.84 4.085348543e+02 nan nan 0.86 3.741338292e+02 5.171254414e+02 nan 0.88 3.428323482e+02 4.749421030e+02 5.291855894e+02 0.90 3.142183145e+02 4.367705670e+02 4.867687446e+02 0.92 2.881017312e+02 4.022375543e+02 4.482607757e+02 0.94 2.642732235e+02 3.706994066e+02 4.132526127e+02 0.96 2.425330479e+02 3.416989384e+02 3.812915274e+02 0.98 2.227742438e+02 3.150912960e+02 3.520143049e+02 1.00 2.048013200e+02 2.907746432e+02 3.252306436e+02 1.02 1.884061316e+02 2.685443662e+02 3.007168734e+02 1.04 1.733769485e+02 2.482055972e+02 2.782766155e+02 1.06 1.594713981e+02 2.297688797e+02 2.577106885e+02 1.08 1.467500331e+02 2.130576789e+02 2.388173598e+02 1.10 1.350939215e+02 1.978116820e+02 2.214550469e+02 1.12 1.243941859e+02 1.838506761e+02 2.054670902e+02 1.14 1.144684482e+02 1.710126847e+02 1.907612711e+02 1.16 1.052378412e+02 1.591148779e+02 1.772158363e+02 1.18 9.667709423e+01 1.480120553e+02 1.647222592e+02 1.20 8.881276089e+01 1.374627111e+02 1.532116513e+02 1.22 8.164064185e+01 1.273583554e+02 1.426869465e+02 1.24 7.519368407e+01 1.176722847e+02 1.330631697e+02 1.26 6.937214062e+01 1.083784356e+02 1.241642875e+02 1.28 6.388408777e+01 9.954627949e+01 1.159559409e+02 1.30 5.872101701e+01 9.134654018e+01 1.083637424e+02 1.32 5.390362228e+01 8.404777611e+01 1.011959557e+02 1.34 4.938693864e+01 7.751105707e+01 9.427147494e+01 1.36 4.517073680e+01 7.153168714e+01 8.761119424e+01 1.38 4.124663326e+01 6.604640898e+01 8.119800470e+01 1.40 3.762847207e+01 6.099423849e+01 7.506271841e+01 1.42 3.432818551e+01 5.638215921e+01 6.922732281e+01 1.44 3.134471380e+01 5.221483790e+01 6.369250852e+01 1.46 2.864587711e+01 4.833839253e+01 5.847343198e+01 1.48 2.621704912e+01 4.469800551e+01 5.361810756e+01 1.50 2.399392376e+01 4.130204643e+01 4.920876762e+01 1.52 2.195193425e+01 3.814316159e+01 4.535087883e+01 1.54 2.007049581e+01 3.522401816e+01 4.198301561e+01 1.56 1.829416451e+01 3.254709668e+01 3.889976638e+01 1.58 1.660774006e+01 3.009550026e+01 3.606443618e+01 1.60 1.501360582e+01 2.782974502e+01 3.345704297e+01 1.62 1.351404353e+01 2.573039510e+01 3.100080854e+01 1.64 1.211098475e+01 2.376137718e+01 2.868804617e+01 1.66 1.080583562e+01 2.191659977e+01 2.651690005e+01 1.68 9.599264130e+00 2.019149908e+01 2.447268229e+01 1.70 8.490940282e+00 1.858112221e+01 2.255391083e+01 1.72 7.479254386e+00 1.708006559e+01 2.076097548e+01 1.74 6.551340533e+00 1.567847026e+01 1.908376715e+01 1.76 5.687239858e+00 1.436217185e+01 1.750471955e+01 1.78 4.885622974e+00 1.311839627e+01 1.602499148e+01 1.80 4.145037729e+00 1.194332769e+01 1.464506814e+01 1.82 3.460736784e+00 1.082049882e+01 1.335752901e+01 1.84 2.821198147e+00 9.736584543e+00 1.213815887e+01 1.86 2.215320011e+00 8.694895400e+00 1.098548703e+01 1.88 1.629679054e+00 7.698531614e+00 9.900095334e+00 1.90 1.067075446e+00 6.750333396e+00 8.882366261e+00 1.92 5.302032241e-01 5.852879074e+00 7.932389373e+00 1.94 2.146483382e-02 5.008503819e+00 7.049844801e+00 1.96 -4.569624688e-01 4.218540899e+00 6.233871496e+00 1.98 -9.030424502e-01 3.481125384e+00 5.482938830e+00 2.00 -1.314811099e+00 2.798490140e+00 4.791788468e+00 2.02 -1.690179331e+00 2.172821125e+00 4.140411257e+00 2.04 -2.027766562e+00 1.601940236e+00 3.517726071e+00 2.06 -2.327112708e+00 1.082743865e+00 2.915989189e+00 2.08 -2.584838259e+00 6.153429709e-01 2.336978750e+00 2.10 -2.798243911e+00 1.989566102e-01 1.782371377e+00 2.12 -2.965435522e+00 -1.719549873e-01 1.253733183e+00 2.14 -3.085459845e+00 -5.243135503e-01 7.525350691e-01 2.16 -3.158442155e+00 -8.625289013e-01 2.801741625e-01 2.18 -3.195749256e+00 -1.186242641e+00 -1.620116827e-01 2.20 -3.209239608e+00 -1.495245781e+00 -5.727499142e-01 2.22 -3.200688073e+00 -1.789397648e+00 -9.508715445e-01 2.24 -3.172134500e+00 -2.068510424e+00 -1.295388278e+00 2.26 -3.125806697e+00 -2.331641876e+00 -1.605647161e+00 2.28 -3.064054148e+00 -2.573032092e+00 -1.881010889e+00 2.30 -2.989319107e+00 -2.789206806e+00 -2.119938678e+00 2.32 -2.904183217e+00 -2.977535693e+00 -2.321395835e+00 2.34 -2.811534963e+00 -3.135480295e+00 -2.486035638e+00 2.36 -2.714890852e+00 -3.260860644e+00 -2.625470393e+00 2.38 -2.618841196e+00 -3.352261110e+00 -2.742659321e+00 2.40 -2.529442821e+00 -3.411782752e+00 -2.837260956e+00 2.42 -2.454157640e+00 -3.443607237e+00 -2.909209482e+00 2.44 -2.400824328e+00 -3.448051253e+00 -2.958755046e+00 2.46 -2.375550032e+00 -3.425905806e+00 -2.988315797e+00 2.48 -2.365838060e+00 -3.378999861e+00 -2.999417491e+00 2.50 -2.353671255e+00 -3.317489129e+00 -2.992582935e+00 2.52 -2.339207985e+00 -3.246381353e+00 -2.968699553e+00 2.54 -2.322642225e+00 -3.167525907e+00 -2.929023878e+00 2.56 -2.304156116e+00 -3.082854996e+00 -2.875188312e+00 2.58 -2.283920612e+00 -2.994382301e+00 -2.809220365e+00 2.60 -2.262096094e+00 -2.904217205e+00 -2.733588571e+00 2.62 -2.238832957e+00 -2.814593730e+00 -2.651290232e+00 2.64 -2.214272154e+00 -2.727904258e+00 -2.565987423e+00 2.66 -2.188545726e+00 -2.646714535e+00 -2.482166868e+00 2.68 -2.161777296e+00 -2.573722492e+00 -2.405233477e+00 2.70 -2.134082533e+00 -2.511619662e+00 -2.341354048e+00 2.72 -2.105569607e+00 -2.462835507e+00 -2.296816669e+00 2.74 -2.076339599e+00 -2.429198710e+00 -2.276810638e+00 2.76 -2.046486909e+00 -2.410033889e+00 -2.281153550e+00 2.78 -2.016099627e+00 -2.392227296e+00 -2.286429513e+00 2.80 -1.985259897e+00 -2.372915654e+00 -2.287142832e+00 2.82 -1.953810455e+00 -2.352224944e+00 -2.283190897e+00 2.84 -1.917525895e+00 -2.330274022e+00 -2.274586162e+00 2.86 -1.875073366e+00 -2.307174977e+00 -2.261495962e+00 2.88 -1.826823301e+00 -2.283033467e+00 -2.245857277e+00 2.90 -1.773184879e+00 -2.257949047e+00 -2.228881208e+00 2.92 -1.714611458e+00 -2.232015475e+00 -2.210673917e+00 2.94 -1.651605614e+00 -2.205321004e+00 -2.191335861e+00 2.96 -1.584723524e+00 -2.177948664e+00 -2.170962060e+00 2.98 -1.514578413e+00 -2.149976525e+00 -2.149642357e+00 3.00 -1.441842851e+00 -2.120919172e+00 -2.127461663e+00 3.02 -1.367249552e+00 -2.089456809e+00 -2.104500194e+00 3.04 -1.291590336e+00 -2.055683284e+00 -2.080833699e+00 3.06 -1.215712718e+00 -2.019797488e+00 -2.056533669e+00 3.08 -1.140513520e+00 -1.982028862e+00 -2.031667547e+00 3.10 -1.066928696e+00 -1.942634283e+00 -2.006298924e+00 3.12 -9.959185187e-01 -1.901894453e+00 -1.980487722e+00 3.14 -9.284472690e-01 -1.860109651e+00 -1.954290379e+00 3.16 -8.654568045e-01 -1.817594758e+00 -1.927760012e+00 3.18 -8.078339196e-01 -1.774673442e+00 -1.900946588e+00 3.20 -7.563723056e-01 -1.731671476e+00 -1.873897074e+00 3.22 -7.117311748e-01 -1.688909187e+00 -1.846655586e+00 3.24 -6.743940498e-01 -1.646693173e+00 -1.819263532e+00 3.26 -6.446324997e-01 -1.605307498e+00 -1.791759746e+00 3.28 -6.224802532e-01 -1.565004797e+00 -1.764180618e+00 3.30 -6.077210364e-01 -1.525997836e+00 -1.736560216e+00 3.32 -5.964339306e-01 -1.488452322e+00 -1.708930402e+00 3.34 -5.852624183e-01 -1.452481828e+00 -1.681320948e+00 3.36 -5.742106575e-01 -1.418145786e+00 -1.653759636e+00 3.38 -5.632824055e-01 -1.385451341e+00 -1.626272369e+00 3.40 -5.524810412e-01 -1.354359498e+00 -1.598883257e+00 3.42 -5.418095868e-01 -1.324795415e+00 -1.571614720e+00 3.44 -5.312707279e-01 -1.296661902e+00 -1.544487570e+00 3.46 -5.203304108e-01 -1.268629002e+00 -1.516366342e+00 3.48 -5.071882722e-01 -1.236436440e+00 -1.483338032e+00 3.50 -4.918470322e-01 -1.199971852e+00 -1.445297053e+00 3.52 -4.744866341e-01 -1.159193363e+00 -1.402496648e+00 3.54 -4.552986533e-01 -1.114113509e+00 -1.355200715e+00 3.56 -4.344849735e-01 -1.065172459e+00 -1.303687166e+00 3.58 -4.122564966e-01 -1.012830604e+00 -1.248251326e+00 3.60 -3.888318531e-01 -9.575660541e-01 -1.189209337e+00 3.62 -3.644360817e-01 -8.998721272e-01 -1.126901519e+00 3.64 -3.392992487e-01 -8.402548173e-01 -1.061695673e+00 3.66 -3.136549773e-01 -7.792302258e-01 -9.939902903e-01 3.68 -2.877388622e-01 -7.173219356e-01 -9.242176291e-01 3.70 -2.617867475e-01 -6.550583066e-01 -8.528465767e-01 3.72 -2.360328504e-01 -5.929696586e-01 -7.803851889e-01 3.74 -2.107077212e-01 -5.315852933e-01 -7.073827130e-01 3.76 -1.860360376e-01 -4.714302873e-01 -6.344308236e-01 3.78 -1.622342398e-01 -4.130219609e-01 -5.621636840e-01 3.80 -1.395080301e-01 -3.568659029e-01 -4.912563217e-01 3.82 -1.180497682e-01 -3.034514026e-01 -4.224206747e-01 3.84 -9.803581367e-02 -2.532461270e-01 -3.563985597e-01 3.86 -7.962387993e-02 -2.066898868e-01 -2.939507664e-01 3.88 -6.295047987e-02 -1.641873739e-01 -2.358415491e-01 3.90 -4.812855599e-02 -1.260998429e-01 -1.828180322e-01 3.92 -3.524539631e-02 -9.273586109e-02 -1.355845146e-01 3.94 -2.436094139e-02 -6.434145583e-02 -9.477238610e-02 3.96 -1.550658368e-02 -4.109024222e-02 -6.090729392e-02 3.98 -8.684549357e-03 -2.307436071e-02 -3.437620785e-02 4.00 -3.867932745e-03 -1.029724360e-02 -1.539788283e-02 4.02 -1.001426444e-03 -2.669284592e-03 -4.000630123e-03 4.04 -2.756703593e-06 -7.351200394e-06 -1.102677506e-05 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 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