# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = Al3Cr # 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 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 1.121294738e+08 nan nan 1.02 9.752773314e+07 nan nan 1.04 8.402808687e+07 nan nan 1.06 7.152858505e+07 nan nan 1.08 5.993820086e+07 nan nan 1.10 4.917551169e+07 1.060218691e+08 nan 1.12 3.916767306e+07 9.302048474e+07 1.136298683e+08 1.14 2.985369313e+07 8.091557015e+07 1.004489741e+08 1.16 2.222502903e+07 6.963093893e+07 8.816138606e+07 1.18 1.660096427e+07 5.909810445e+07 7.669261906e+07 1.20 1.243975087e+07 4.925551589e+07 6.597550748e+07 1.22 9.350212602e+06 4.004772686e+07 5.594951402e+07 1.24 7.048702581e+06 3.142449957e+07 4.655996196e+07 1.26 5.328709059e+06 2.397025149e+07 3.775728369e+07 1.28 4.039273574e+06 1.832830854e+07 2.950749542e+07 1.30 3.069620633e+06 1.405267120e+07 2.267486425e+07 1.32 2.338195459e+06 1.080280380e+07 1.747073784e+07 1.34 1.784762013e+06 8.325529662e+06 1.349547300e+07 1.36 1.364692190e+06 6.431932818e+06 1.045039643e+07 1.38 1.044822361e+06 4.980574282e+06 8.111557611e+06 1.40 8.004337645e+05 3.865237467e+06 6.310476193e+06 1.42 6.130499975e+05 3.005915112e+06 4.919992635e+06 1.44 4.688243137e+05 2.342153910e+06 3.843851685e+06 1.46 3.573519427e+05 1.828134208e+06 3.008976719e+06 1.48 2.711064342e+05 1.429038026e+06 2.359719235e+06 1.50 2.054839971e+05 1.118344062e+06 1.853590637e+06 1.52 1.556760182e+05 8.758025302e+05 1.458073507e+06 1.54 1.178633335e+05 6.859141430e+05 1.148222357e+06 1.56 8.915638641e+04 5.367857683e+05 9.048529894e+05 1.58 6.736617650e+04 4.192721847e+05 7.131790087e+05 1.60 5.083254234e+04 3.263281843e+05 5.617808856e+05 1.62 3.829507444e+04 2.531493141e+05 4.418219522e+05 1.64 2.879583134e+04 1.963190372e+05 3.464506563e+05 1.66 2.160625082e+04 1.521839765e+05 2.705912971e+05 1.68 1.617194445e+04 1.179025853e+05 2.111718276e+05 1.70 1.207090738e+04 9.127450707e+04 1.647363640e+05 1.72 8.981848987e+03 7.059401893e+04 1.284424744e+05 1.74 6.660148411e+03 5.453756547e+04 1.000754707e+05 1.76 4.919560511e+03 4.207722185e+04 7.790767269e+04 1.78 3.618334523e+03 3.241402629e+04 6.058950518e+04 1.80 2.648667299e+03 2.492654482e+04 4.706584385e+04 1.82 1.928678830e+03 1.913110918e+04 3.651130729e+04 1.84 1.396223087e+03 1.465108137e+04 2.827995272e+04 1.86 1.004209946e+03 1.119305188e+04 2.186609973e+04 1.88 7.170402589e+02 8.528379132e+03 1.687374231e+04 1.90 5.078511127e+02 6.478933961e+03 1.299270424e+04 1.92 3.564134140e+02 4.906013343e+03 9.979997254e+03 1.94 2.475396867e+02 3.701683280e+03 7.645234940e+03 1.96 1.698672414e+02 2.782004603e+03 5.839268313e+03 1.98 1.149282024e+02 2.081764591e+03 4.445296481e+03 2.00 7.643985372e+01 1.550351396e+03 3.371894325e+03 2.02 4.976387109e+01 1.148531989e+03 2.547543244e+03 2.04 3.149499510e+01 8.459300085e+02 1.916340003e+03 2.06 1.914884149e+01 6.190628517e+02 1.434627942e+03 2.08 1.092568526e+01 4.498113108e+02 1.068352148e+03 2.10 5.532450254e+00 3.242251313e+02 7.909823632e+02 2.12 2.049214865e+00 2.315905823e+02 5.818806366e+02 2.14 -1.702253413e-01 1.637040873e+02 4.250210036e+02 2.16 -1.572625146e+00 1.143063487e+02 3.079866826e+02 2.18 -2.460078983e+00 7.864012470e+01 2.211821538e+02 2.20 -3.029210131e+00 5.310600062e+01 1.572146074e+02 2.22 -3.401007354e+00 3.500291029e+01 1.104213456e+02 2.24 -3.652719294e+00 2.230662189e+01 7.646981437e+01 2.26 -3.835153311e+00 1.350278318e+01 5.205139715e+01 2.28 -3.978728057e+00 7.472892438e+00 3.465927819e+01 2.30 -4.100647154e+00 3.397535846e+00 2.240208303e+01 2.32 -4.209827615e+00 6.819580860e-01 1.386133342e+01 2.34 -4.310363270e+00 -1.101141399e+00 7.980861627e+00 2.36 -4.403973471e+00 -2.255338655e+00 3.980883342e+00 2.38 -4.491262397e+00 -2.993522252e+00 1.291303438e+00 2.40 -4.571887244e+00 -3.462521679e+00 -5.000412203e-01 2.42 -4.644690131e+00 -3.761529441e+00 -1.687321419e+00 2.44 -4.707884974e+00 -3.955893822e+00 -2.477127979e+00 2.46 -4.759296840e+00 -4.087409186e+00 -3.011449161e+00 2.48 -4.796658774e+00 -4.181918336e+00 -3.385000100e+00 2.50 -4.817921253e+00 -4.254706040e+00 -3.658815971e+00 2.52 -4.821581955e+00 -4.314354791e+00 -3.870545943e+00 2.54 -4.806960301e+00 -4.366182749e+00 -4.042029655e+00 2.56 -4.774440757e+00 -4.414113019e+00 -4.184888149e+00 2.58 -4.725753156e+00 -4.461013148e+00 -4.304586563e+00 2.60 -4.664037167e+00 -4.508173168e+00 -4.403321803e+00 2.62 -4.593496843e+00 -4.554320772e+00 -4.482011895e+00 2.64 -4.518336970e+00 -4.595836439e+00 -4.541568445e+00 2.66 -4.442443776e+00 -4.629911923e+00 -4.583389655e+00 2.68 -4.369279565e+00 -4.655389795e+00 -4.609330146e+00 2.70 -4.301643263e+00 -4.672255060e+00 -4.621624901e+00 2.72 -4.241533862e+00 -4.681200865e+00 -4.622791648e+00 2.74 -4.189984366e+00 -4.683291397e+00 -4.615505843e+00 2.76 -4.146882197e+00 -4.679674973e+00 -4.602468582e+00 2.78 -4.110776563e+00 -4.671333740e+00 -4.586274421e+00 2.80 -4.079022133e+00 -4.658966465e+00 -4.569250249e+00 2.82 -4.049200519e+00 -4.643091301e+00 -4.553221284e+00 2.84 -4.019701280e+00 -4.624063031e+00 -4.539352739e+00 2.86 -3.989575440e+00 -4.602113826e+00 -4.527988996e+00 2.88 -3.958390509e+00 -4.577452762e+00 -4.518446036e+00 2.90 -3.926104447e+00 -4.550384113e+00 -4.508729665e+00 2.92 -3.892953458e+00 -4.521346680e+00 -4.496314441e+00 2.94 -3.859335811e+00 -4.490682331e+00 -4.479899254e+00 2.96 -3.825395006e+00 -4.458413586e+00 -4.459212954e+00 2.98 -3.790645197e+00 -4.424299926e+00 -4.434650095e+00 3.00 -3.754069289e+00 -4.387946323e+00 -4.406894704e+00 3.02 -3.714228642e+00 -4.348919645e+00 -4.376654781e+00 3.04 -3.669468320e+00 -4.306859062e+00 -4.344604622e+00 3.06 -3.618620015e+00 -4.261627629e+00 -4.311429680e+00 3.08 -3.561387873e+00 -4.213363325e+00 -4.277788775e+00 3.10 -3.498149418e+00 -4.162454632e+00 -4.244276882e+00 3.12 -3.429755316e+00 -4.109501115e+00 -4.211426416e+00 3.14 -3.357370206e+00 -4.055263021e+00 -4.179756835e+00 3.16 -3.282297029e+00 -4.000602403e+00 -4.149737317e+00 3.18 -3.205619678e+00 -3.946415280e+00 -4.121714633e+00 3.20 -3.128065871e+00 -3.893532523e+00 -4.095835179e+00 3.22 -3.050065047e+00 -3.842403654e+00 -4.071970859e+00 3.24 -2.971839476e+00 -3.792818756e+00 -4.049801670e+00 3.26 -2.893495822e+00 -3.744057725e+00 -4.028953878e+00 3.28 -2.815078407e+00 -3.695022093e+00 -4.009019544e+00 3.30 -2.736622977e+00 -3.644364936e+00 -3.989431265e+00 3.32 -2.658219276e+00 -3.590798084e+00 -3.969218908e+00 3.34 -2.580048418e+00 -3.533632758e+00 -3.947085321e+00 3.36 -2.502380524e+00 -3.472785753e+00 -3.921538630e+00 3.38 -2.425562584e+00 -3.408613013e+00 -3.890998077e+00 3.40 -2.349998621e+00 -3.341768634e+00 -3.853943535e+00 3.42 -2.276121307e+00 -3.273092812e+00 -3.809360638e+00 3.44 -2.204354191e+00 -3.203501317e+00 -3.756901521e+00 3.46 -2.135063739e+00 -3.133734129e+00 -3.696760672e+00 3.48 -2.068502635e+00 -3.064281831e+00 -3.629558365e+00 3.50 -2.004798738e+00 -2.995444192e+00 -3.556238214e+00 3.52 -1.944026520e+00 -2.927385095e+00 -3.477973842e+00 3.54 -1.886233336e+00 -2.860179235e+00 -3.395995402e+00 3.56 -1.831438345e+00 -2.793850260e+00 -3.311369915e+00 3.58 -1.779631484e+00 -2.728400036e+00 -3.224981898e+00 3.60 -1.730772964e+00 -2.663839335e+00 -3.137558379e+00 3.62 -1.684793207e+00 -2.600218808e+00 -3.049693888e+00 3.64 -1.641593248e+00 -2.537620224e+00 -2.961878641e+00 3.66 -1.601045614e+00 -2.476127715e+00 -2.874531632e+00 3.68 -1.562995674e+00 -2.415785954e+00 -2.788023986e+00 3.70 -1.527263468e+00 -2.356562232e+00 -2.702694695e+00 3.72 -1.493646021e+00 -2.298389229e+00 -2.618871218e+00 3.74 -1.461920136e+00 -2.241202944e+00 -2.536863821e+00 3.76 -1.431845659e+00 -2.184945827e+00 -2.456951845e+00 3.78 -1.403169220e+00 -2.129568414e+00 -2.379373824e+00 3.80 -1.375628430e+00 -2.075030841e+00 -2.304336012e+00 3.82 -1.348956534e+00 -2.021304165e+00 -2.232016507e+00 3.84 -1.322887505e+00 -1.968371413e+00 -2.162562814e+00 3.86 -1.297161555e+00 -1.916228268e+00 -2.096090064e+00 3.88 -1.271531061e+00 -1.864883296e+00 -2.032680109e+00 3.90 -1.245766873e+00 -1.814357625e+00 -1.972381488e+00 3.92 -1.219664992e+00 -1.764683958e+00 -1.915210240e+00 3.94 -1.193052149e+00 -1.715904806e+00 -1.861151492e+00 3.96 -1.165778745e+00 -1.668069838e+00 -1.810161771e+00 3.98 -1.137711862e+00 -1.621232199e+00 -1.762171917e+00 4.00 -1.108739229e+00 -1.575444474e+00 -1.717090496e+00 4.02 -1.078773810e+00 -1.530762750e+00 -1.674807565e+00 4.04 -1.047757913e+00 -1.487253924e+00 -1.635198622e+00 4.06 -1.015666790e+00 -1.444995875e+00 -1.598128567e+00 4.08 -9.825116035e-01 -1.404076345e+00 -1.563455450e+00 4.10 -9.483417285e-01 -1.364591284e+00 -1.531033789e+00 4.12 -9.132462823e-01 -1.326642599e+00 -1.500717204e+00 4.14 -8.773547916e-01 -1.290335224e+00 -1.472360095e+00 4.16 -8.408369233e-01 -1.255773458e+00 -1.445818059e+00 4.18 -8.039011780e-01 -1.223055625e+00 -1.420946743e+00 4.20 -7.667924513e-01 -1.192262418e+00 -1.397598785e+00 4.22 -7.297883515e-01 -1.163445479e+00 -1.375618480e+00 4.24 -6.931941829e-01 -1.136618678e+00 -1.354833796e+00 4.26 -6.573364821e-01 -1.111748282e+00 -1.335046391e+00 4.28 -6.225549742e-01 -1.088741680e+00 -1.316036687e+00 4.30 -5.891928480e-01 -1.067434547e+00 -1.297582741e+00 4.32 -5.575852351e-01 -1.047576351e+00 -1.279465390e+00 4.34 -5.280458540e-01 -1.028814648e+00 -1.261470887e+00 4.36 -5.008514329e-01 -1.010720472e+00 -1.243393517e+00 4.38 -4.762238629e-01 -9.929052032e-01 -1.225038189e+00 4.40 -4.543107389e-01 -9.750538734e-01 -1.206222938e+00 4.42 -4.351620875e-01 -9.569165001e-01 -1.186781339e+00 4.44 -4.187060379e-01 -9.382999307e-01 -1.166564764e+00 4.46 -4.047205181e-01 -9.190606931e-01 -1.145444471e+00 4.48 -3.928031672e-01 -8.990987731e-01 -1.123313460e+00 4.50 -3.823965272e-01 -8.783522202e-01 -1.100088078e+00 4.52 -3.729895176e-01 -8.567925057e-01 -1.075709317e+00 4.54 -3.641871547e-01 -8.344205361e-01 -1.050143754e+00 4.56 -3.557020344e-01 -8.112632423e-01 -1.023384100e+00 4.58 -3.473266105e-01 -7.873706583e-01 -9.954493011e-01 4.60 -3.389241342e-01 -7.628134086e-01 -9.663841460e-01 4.62 -3.304241666e-01 -7.376805278e-01 -9.362587954e-01 4.64 -3.217706497e-01 -7.120775488e-01 -9.051706840e-01 4.66 -3.129158748e-01 -6.861247164e-01 -8.732457946e-01 4.68 -3.039811734e-01 -6.599552812e-01 -8.406378716e-01 4.70 -2.950834702e-01 -6.337139599e-01 -8.075270330e-01 4.72 -2.863304308e-01 -6.075551905e-01 -7.741178250e-01 4.74 -2.778452132e-01 -5.816411572e-01 -7.406366815e-01 4.76 -2.694921724e-01 -5.561401688e-01 -7.073287464e-01 4.78 -2.611559288e-01 -5.312237778e-01 -6.744539526e-01 4.80 -2.527977810e-01 -5.070648746e-01 -6.422824005e-01 4.82 -2.444288582e-01 -4.838335076e-01 -6.110884680e-01 4.84 -2.360931340e-01 -4.616903600e-01 -5.811384288e-01 4.86 -2.278370315e-01 -4.407769391e-01 -5.526766203e-01 4.88 -2.197518272e-01 -4.212120605e-01 -5.259162001e-01 4.90 -2.119888817e-01 -4.030829802e-01 -5.010283360e-01 4.92 -2.046442043e-01 -3.864415348e-01 -4.781313221e-01 4.94 -1.977745160e-01 -3.712950366e-01 -4.572771593e-01 4.96 -1.914005962e-01 -3.575951338e-01 -4.384380184e-01 4.98 -1.855121087e-01 -3.452339724e-01 -4.214897383e-01 5.00 -1.800877949e-01 -3.340294883e-01 -4.061962068e-01 5.02 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