# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Mendelev-M-I--Fe-Ni-Cr # implementation = 2019--Mendelev-M-I--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 6.803831302e+05 nan nan 0.96 6.284293968e+05 nan nan 0.98 5.806502285e+05 nan nan 1.00 5.366361591e+05 nan nan 1.02 4.960251506e+05 nan nan 1.04 4.584958925e+05 6.456929829e+05 nan 1.06 4.237629842e+05 6.004819090e+05 6.686897931e+05 1.08 3.915725880e+05 5.585754489e+05 6.230421505e+05 1.10 3.616982269e+05 5.196776067e+05 5.806701649e+05 1.12 3.339364776e+05 4.835235585e+05 5.412857552e+05 1.14 3.081050835e+05 4.498763844e+05 5.046305537e+05 1.16 2.840403827e+05 4.185239148e+05 4.704732220e+05 1.18 2.615949852e+05 3.892752575e+05 4.386064237e+05 1.20 2.406358422e+05 3.619581153e+05 4.088428640e+05 1.22 2.210429332e+05 3.364170049e+05 3.810132402e+05 1.24 2.027077418e+05 3.125113292e+05 3.549641389e+05 1.26 1.855319942e+05 2.901134374e+05 3.305561448e+05 1.28 1.694264560e+05 2.691070514e+05 3.076626779e+05 1.30 1.543100061e+05 2.493863869e+05 2.861686537e+05 1.32 1.401089903e+05 2.308549704e+05 2.659693896e+05 1.34 1.267562721e+05 2.134248735e+05 2.469695290e+05 1.36 1.141904768e+05 1.970160694e+05 2.290820288e+05 1.38 1.023554683e+05 1.815557596e+05 2.122274729e+05 1.40 9.119973288e+04 1.669774230e+05 1.963333877e+05 1.42 8.067590620e+04 1.532200713e+05 1.813333716e+05 1.44 7.074047220e+04 1.402276382e+05 1.671664585e+05 1.46 6.135349133e+04 1.279486270e+05 1.537764328e+05 1.48 5.247865147e+04 1.163357057e+05 1.411115064e+05 1.50 4.408813943e+04 1.053451295e+05 1.291238914e+05 1.52 3.615121794e+04 9.493636789e+04 1.177694334e+05 1.54 2.863739311e+04 8.507188443e+04 1.070073440e+05 1.56 2.151879992e+04 7.571694190e+04 9.679994921e+04 1.58 1.555240972e+04 6.683944194e+04 8.711242551e+04 1.60 1.119080609e+04 5.840973208e+04 7.791246003e+04 1.62 8.012265806e+03 5.040160011e+04 6.917006498e+04 1.64 5.704242949e+03 4.279458051e+04 6.085748080e+04 1.66 4.035368355e+03 3.556410345e+04 5.294935362e+04 1.68 2.834400294e+03 2.868688478e+04 4.542683901e+04 1.70 1.974829370e+03 2.214148692e+04 3.826847202e+04 1.72 1.363402517e+03 1.645328838e+04 3.145240831e+04 1.74 9.315478623e+02 1.217675275e+04 2.495843735e+04 1.76 6.289827576e+02 8.975058239e+03 1.889945144e+04 1.78 4.189511120e+02 6.585169458e+03 1.413237308e+04 1.80 2.746747702e+02 4.807224751e+03 1.052955297e+04 1.82 1.767382098e+02 3.489518000e+03 7.813586378e+03 1.84 1.111582123e+02 2.517053102e+03 5.772093383e+03 1.86 6.793199054e+01 1.802797036e+03 4.242593843e+03 1.88 3.995871255e+01 1.280996245e+03 3.100911648e+03 1.90 2.224268883e+01 9.020834383e+02 2.252259734e+03 1.92 1.130637848e+01 6.287884167e+02 1.624386655e+03 1.94 4.759283452e+00 4.331687283e+02 1.162307898e+03 1.96 9.822051175e-01 2.943564261e+02 8.242635177e+02 1.98 -1.104789134e+00 1.968243322e+02 5.786146757e+02 2.00 -2.209149967e+00 1.290686632e+02 4.014576211e+02 2.02 -2.759344221e+00 8.263493489e+01 2.748294380e+02 2.04 -3.015876235e+00 5.131686407e+01 1.852359526e+02 2.06 -3.136935640e+00 3.056989030e+01 1.225545366e+02 2.08 -3.207993331e+00 1.711315084e+01 7.926194903e+01 2.10 -3.273349261e+00 8.601135487e+00 4.980013177e+01 2.12 -3.355287235e+00 3.375938370e+00 3.009076484e+01 2.14 -3.458676866e+00 2.812295494e-01 1.716432051e+01 2.16 -3.576278023e+00 -1.476046750e+00 8.877351930e+00 2.18 -3.696652722e+00 -2.427896153e+00 3.700499189e+00 2.20 -3.809535761e+00 -2.921091271e+00 5.612148476e-01 2.22 -3.907803862e+00 -3.176164648e+00 -1.283733328e+00 2.24 -3.987421186e+00 -3.323483727e+00 -2.334620810e+00 2.26 -4.046571838e+00 -3.430791417e+00 -2.915559647e+00 2.28 -4.084946162e+00 -3.528658628e+00 -3.232565374e+00 2.30 -4.103197202e+00 -3.625736522e+00 -3.411334506e+00 2.32 -4.103351435e+00 -3.719443772e+00 -3.523865712e+00 2.34 -4.089190001e+00 -3.803264870e+00 -3.607734503e+00 2.36 -4.065116278e+00 -3.871282355e+00 -3.679702988e+00 2.38 -4.034151624e+00 -3.920305022e+00 -3.744973260e+00 2.40 -3.997799785e+00 -3.950254802e+00 -3.803244707e+00 2.42 -3.956717585e+00 -3.963537373e+00 -3.852523385e+00 2.44 -3.912120563e+00 -3.963040593e+00 -3.891708020e+00 2.46 -3.866054670e+00 -3.951002953e+00 -3.921402976e+00 2.48 -3.820770669e+00 -3.929890069e+00 -3.943322174e+00 2.50 -3.777892344e+00 -3.902977052e+00 -3.959510526e+00 2.52 -3.737493072e+00 -3.875367661e+00 -3.971731129e+00 2.54 -3.698044076e+00 -3.853146390e+00 -3.981059606e+00 2.56 -3.657285324e+00 -3.840292862e+00 -3.987670185e+00 2.58 -3.612480265e+00 -3.837618367e+00 -3.991107786e+00 2.60 -3.561151665e+00 -3.842922465e+00 -3.990966812e+00 2.62 -3.502377687e+00 -3.852126614e+00 -3.986986243e+00 2.64 -3.436734548e+00 -3.860525466e+00 -3.978741001e+00 2.66 -3.366081930e+00 -3.864107372e+00 -3.964845364e+00 2.68 -3.293594213e+00 -3.859991163e+00 -3.943325619e+00 2.70 -3.222668533e+00 -3.846534412e+00 -3.912418166e+00 2.72 -3.155476547e+00 -3.823284731e+00 -3.871540129e+00 2.74 -3.093072131e+00 -3.790794026e+00 -3.821888578e+00 2.76 -3.035753118e+00 -3.750449176e+00 -3.766451559e+00 2.78 -2.983377456e+00 -3.704161573e+00 -3.709859321e+00 2.80 -2.935520666e+00 -3.653899031e+00 -3.657341706e+00 2.82 -2.891349153e+00 -3.601105200e+00 -3.611983012e+00 2.84 -2.849748791e+00 -3.546756806e+00 -3.574574554e+00 2.86 -2.809577905e+00 -3.491779742e+00 -3.544773438e+00 2.88 -2.769812325e+00 -3.437010201e+00 -3.521500004e+00 2.90 -2.729636993e+00 -3.383110327e+00 -3.503177176e+00 2.92 -2.688497923e+00 -3.330513183e+00 -3.487949873e+00 2.94 -2.646121482e+00 -3.279378389e+00 -3.473878219e+00 2.96 -2.602508447e+00 -3.229563231e+00 -3.459090698e+00 2.98 -2.557910693e+00 -3.180848269e+00 -3.441910298e+00 3.00 -2.512798847e+00 -3.133130464e+00 -3.420981030e+00 3.02 -2.467825516e+00 -3.086384989e+00 -3.395380160e+00 3.04 -2.423746066e+00 -3.040596618e+00 -3.364614028e+00 3.06 -2.381311202e+00 -2.995709755e+00 -3.328541986e+00 3.08 -2.341186152e+00 -2.951635272e+00 -3.287333380e+00 3.10 -2.303881879e+00 -2.908279077e+00 -3.241420231e+00 3.12 -2.269701592e+00 -2.865581070e+00 -3.191442428e+00 3.14 -2.238709071e+00 -2.823556708e+00 -3.138187434e+00 3.16 -2.210725453e+00 -2.782307746e+00 -3.082532074e+00 3.18 -2.185361310e+00 -2.741928741e+00 -3.025387950e+00 3.20 -2.162090960e+00 -2.702459657e+00 -2.967650922e+00 3.22 -2.140374101e+00 -2.663892132e+00 -2.910156441e+00 3.24 -2.119745734e+00 -2.626179388e+00 -2.853642175e+00 3.26 -2.099767976e+00 -2.589247237e+00 -2.798718932e+00 3.28 -2.080032101e+00 -2.553005330e+00 -2.745850549e+00 3.30 -2.060180986e+00 -2.517357931e+00 -2.695342959e+00 3.32 -2.039917990e+00 -2.482213616e+00 -2.647342279e+00 3.34 -2.018996166e+00 -2.447493400e+00 -2.601841379e+00 3.36 -1.997196042e+00 -2.413136935e+00 -2.558693955e+00 3.38 -1.974328459e+00 -2.379106527e+00 -2.517634767e+00 3.40 -1.950243287e+00 -2.345388837e+00 -2.478304344e+00 3.42 -1.924832682e+00 -2.311994254e+00 -2.440294956e+00 3.44 -1.898030346e+00 -2.278954053e+00 -2.403268500e+00 3.46 -1.869805685e+00 -2.246315552e+00 -2.367019522e+00 3.48 -1.840152225e+00 -2.214135619e+00 -2.331483176e+00 3.50 -1.809082670e+00 -2.182472983e+00 -2.296691714e+00 3.52 -1.776638595e+00 -2.151379936e+00 -2.262695872e+00 3.54 -1.742892457e+00 -2.120894115e+00 -2.229543842e+00 3.56 -1.707946885e+00 -2.091031192e+00 -2.197273981e+00 3.58 -1.671933395e+00 -2.061779385e+00 -2.165909838e+00 3.60 -1.635010497e+00 -2.033096876e+00 -2.135457162e+00 3.62 -1.597361178e+00 -2.004913271e+00 -2.105902588e+00 3.64 -1.559189721e+00 -1.977136420e+00 -2.077213720e+00 3.66 -1.520717850e+00 -1.949665984e+00 -2.049340327e+00 3.68 -1.482180172e+00 -1.922415270e+00 -2.022216432e+00 3.70 -1.443818883e+00 -1.895332883e+00 -1.995763034e+00 3.72 -1.405877739e+00 -1.868382897e+00 -1.969891284e+00 3.74 -1.368595244e+00 -1.841526365e+00 -1.944505898e+00 3.76 -1.332197056e+00 -1.814720632e+00 -1.919508663e+00 3.78 -1.296887585e+00 -1.787919504e+00 -1.894801860e+00 3.80 -1.262840761e+00 -1.761073521e+00 -1.870291494e+00 3.82 -1.230189955e+00 -1.734130372e+00 -1.845890202e+00 3.84 -1.199017051e+00 -1.707035483e+00 -1.821519755e+00 3.86 -1.169340626e+00 -1.679732796e+00 -1.797113078e+00 3.88 -1.141103254e+00 -1.652165781e+00 -1.772615732e+00 3.90 -1.114157898e+00 -1.624278708e+00 -1.747986824e+00 3.92 -1.088253387e+00 -1.596018217e+00 -1.723199327e+00 3.94 -1.063031863e+00 -1.567335224e+00 -1.698239818e+00 3.96 -1.038136418e+00 -1.538187195e+00 -1.673107648e+00 3.98 -1.013300280e+00 -1.508540842e+00 -1.647813596e+00 4.00 -9.883296992e-01 -1.478375269e+00 -1.622378056e+00 4.02 -9.630823229e-01 -1.447685627e+00 -1.596828849e+00 4.04 -9.374503375e-01 -1.416487305e+00 -1.571198756e+00 4.06 -9.113481346e-01 -1.384820735e+00 -1.545522877e+00 4.08 -8.847042527e-01 -1.352756827e+00 -1.519835981e+00 4.10 -8.574573778e-01 -1.320403112e+00 -1.494169978e+00 4.12 -8.295561974e-01 -1.287910640e+00 -1.468551704e+00 4.14 -8.009629155e-01 -1.255481677e+00 -1.443001214e+00 4.16 -7.716602697e-01 -1.223378278e+00 -1.417530785e+00 4.18 -7.416618820e-01 -1.191917133e+00 -1.392144887e+00 4.20 -7.110258175e-01 -1.161376717e+00 -1.366841349e+00 4.22 -6.798712357e-01 -1.131939109e+00 -1.341614015e+00 4.24 -6.483980015e-01 -1.103702886e+00 -1.316457164e+00 4.26 -6.169092196e-01 -1.076698412e+00 -1.291371459e+00 4.28 -5.858365851e-01 -1.050901354e+00 -1.266362392e+00 4.30 -5.557681968e-01 -1.026244542e+00 -1.241431381e+00 4.32 -5.274100711e-01 -1.002628318e+00 -1.216573947e+00 4.34 -5.013156886e-01 -9.799294977e-01 -1.191779325e+00 4.36 -4.777901300e-01 -9.580090564e-01 -1.167030192e+00 4.38 -4.569366592e-01 -9.367186869e-01 -1.142302549e+00 4.40 -4.387018465e-01 -9.159063218e-01 -1.117565769e+00 4.42 -4.229151934e-01 -8.954207488e-01 -1.092782828e+00 4.44 -4.093235457e-01 -8.751154261e-01 -1.067910756e+00 4.46 -3.976206311e-01 -8.548516053e-01 -1.042901319e+00 4.48 -3.874722906e-01 -8.345008674e-01 -1.017701954e+00 4.50 -3.785366601e-01 -8.139471754e-01 -9.922569968e-01 4.52 -3.704809856e-01 -7.930885359e-01 -9.665092111e-01 4.54 -3.629956205e-01 -7.718383659e-01 -9.404016552e-01 4.56 -3.558006455e-01 -7.501266713e-01 -9.138799146e-01 4.58 -3.486589991e-01 -7.279010826e-01 -8.868947181e-01 4.60 -3.413678577e-01 -7.051279026e-01 -8.594049819e-01 4.62 -3.337788582e-01 -6.817931642e-01 -8.313812984e-01 4.64 -3.257614384e-01 -6.579038512e-01 -8.028099077e-01 4.66 -3.172064420e-01 -6.334892970e-01 -7.736971780e-01 4.68 -3.082035096e-01 -6.086029036e-01 -7.440746306e-01 4.70 -2.988412350e-01 -5.833241468e-01 -7.140045526e-01 4.72 -2.892083710e-01 -5.577610272e-01 -6.835862087e-01 4.74 -2.790803461e-01 -5.320529953e-01 -6.529626853e-01 4.76 -2.682988331e-01 -5.063743912e-01 -6.223284846e-01 4.78 -2.568241392e-01 -4.809384679e-01 -5.919377190e-01 4.80 -2.447101611e-01 -4.560020639e-01 -5.621131848e-01 4.82 -2.320551840e-01 -4.318647723e-01 -5.332468373e-01 4.84 -2.190623173e-01 -4.088072832e-01 -5.057088545e-01 4.86 -2.058464070e-01 -3.870329495e-01 -4.797615407e-01 4.88 -1.927229937e-01 -3.666731661e-01 -4.555677977e-01 4.90 -1.799549440e-01 -3.477979518e-01 -4.332074001e-01 4.92 -1.677437555e-01 -3.304241723e-01 -4.126916895e-01 4.94 -1.562951924e-01 -3.145267869e-01 -3.939766980e-01 4.96 -1.456839593e-01 -3.000440065e-01 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