# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = Cr3Mn # 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 2025-07-01 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 4.443745148e+02 nan nan 0.92 4.103761998e+02 nan nan 0.94 3.822868089e+02 nan nan 0.96 3.586535973e+02 nan nan 0.98 3.380787874e+02 4.720213024e+02 nan 1.00 3.195571318e+02 4.409624701e+02 nan 1.02 3.023870164e+02 4.119625681e+02 4.124901398e+02 1.04 2.860979016e+02 3.861096079e+02 3.848286058e+02 1.06 2.703934773e+02 3.632349743e+02 3.614389791e+02 1.08 2.551727668e+02 3.427555578e+02 3.414884388e+02 1.10 2.403553943e+02 3.241084671e+02 3.242006607e+02 1.12 2.258789648e+02 3.067767851e+02 3.087676117e+02 1.14 2.117315788e+02 2.903988569e+02 2.945206805e+02 1.16 1.979326098e+02 2.747309134e+02 2.810148354e+02 1.18 1.845187120e+02 2.596173023e+02 2.679651226e+02 1.20 1.715338702e+02 2.449667011e+02 2.551999993e+02 1.22 1.590225677e+02 2.307333740e+02 2.426272500e+02 1.24 1.470252849e+02 2.169026357e+02 2.302090775e+02 1.26 1.355757862e+02 2.034797508e+02 2.179438765e+02 1.28 1.246997195e+02 1.904816370e+02 2.058529313e+02 1.30 1.144141508e+02 1.779307945e+02 1.939707799e+02 1.32 1.047277521e+02 1.658509988e+02 1.823383062e+02 1.34 9.564141836e+01 1.542643710e+02 1.709978830e+02 1.36 8.714915908e+01 1.431894979e+02 1.599900570e+02 1.38 7.923904688e+01 1.326403569e+02 1.493513698e+02 1.40 7.189420844e+01 1.226258266e+02 1.391130412e+02 1.42 6.509384179e+01 1.131496156e+02 1.293002901e+02 1.44 5.881416697e+01 1.042104839e+02 1.199321097e+02 1.46 5.302927963e+01 9.580264590e+01 1.110214002e+02 1.48 4.771190468e+01 8.791629000e+01 1.025753229e+02 1.50 4.283404273e+01 8.053815615e+01 9.459579339e+01 1.52 3.836751218e+01 7.365212667e+01 8.708005951e+01 1.54 3.428439217e+01 6.723981389e+01 8.002131860e+01 1.56 3.055735048e+01 6.128110253e+01 7.340932516e+01 1.58 2.715994582e+01 5.575462602e+01 6.723099431e+01 1.60 2.406689364e+01 5.063821055e+01 6.147098531e+01 1.62 2.125418732e+01 4.590926524e+01 5.611222966e+01 1.64 1.869915826e+01 4.154511654e+01 5.113641256e+01 1.66 1.638053352e+01 3.752328944e+01 4.652440938e+01 1.68 1.427844077e+01 3.382173829e+01 4.225662804e+01 1.70 1.237437602e+01 3.041903167e+01 3.831331403e+01 1.72 1.065117154e+01 2.729449640e+01 3.467481245e+01 1.74 9.092953611e+00 2.442832572e+01 3.132178306e+01 1.76 7.685089470e+00 2.180165757e+01 2.823537510e+01 1.78 6.414131149e+00 1.939663386e+01 2.539738171e+01 1.80 5.267776681e+00 1.719641440e+01 2.279033959e+01 1.82 4.234775130e+00 1.518515992e+01 2.039757626e+01 1.84 3.304841541e+00 1.334801929e+01 1.820325454e+01 1.86 2.468586640e+00 1.167111232e+01 1.619240436e+01 1.88 1.717443840e+00 1.014150416e+01 1.435093673e+01 1.90 1.043597350e+00 8.747172861e+00 1.266562987e+01 1.92 4.399197103e-01 7.476972499e+00 1.112412010e+01 1.94 -1.000815981e-01 6.320593351e+00 9.714899845e+00 1.96 -5.823175914e-01 5.268519259e+00 8.427290238e+00 1.98 -1.012167187e+00 4.311983633e+00 7.251407460e+00 2.00 -1.394522609e+00 3.442925045e+00 6.178125654e+00 2.02 -1.733831088e+00 2.653943104e+00 5.199037715e+00 2.04 -2.034133636e+00 1.938253838e+00 4.306412960e+00 2.06 -2.299114926e+00 1.289639690e+00 3.493144555e+00 2.08 -2.532152302e+00 7.024014245e-01 2.752697849e+00 2.10 -2.736313930e+00 1.713154060e-01 2.079064949e+00 2.12 -2.914381762e+00 -3.084055714e-01 1.466722967e+00 2.14 -3.068877695e+00 -7.411482996e-01 9.105954947e-01 2.16 -3.202087372e+00 -1.130932255e+00 4.060170634e-01 2.18 -3.316080716e+00 -1.481439831e+00 -5.129499818e-02 2.20 -3.412728238e+00 -1.796043813e+00 -4.652571532e-01 2.22 -3.493723526e+00 -2.077824003e+00 -8.394656766e-01 2.24 -3.560600895e+00 -2.329555628e+00 -1.177227695e+00 2.26 -3.614749965e+00 -2.553773020e+00 -1.481583958e+00 2.28 -3.657428211e+00 -2.752804977e+00 -1.755329814e+00 2.30 -3.689726873e+00 -2.928790990e+00 -2.001034538e+00 2.32 -3.712563744e+00 -3.083696132e+00 -2.221059165e+00 2.34 -3.726774615e+00 -3.219324730e+00 -2.417572896e+00 2.36 -3.733126941e+00 -3.337332938e+00 -2.592568216e+00 2.38 -3.732324705e+00 -3.439240333e+00 -2.747874822e+00 2.40 -3.725012787e+00 -3.526440621e+00 -2.885172420e+00 2.42 -3.711780906e+00 -3.600211584e+00 -3.006002522e+00 2.44 -3.693167201e+00 -3.661724343e+00 -3.111779282e+00 2.46 -3.669661520e+00 -3.712051973e+00 -3.203799446e+00 2.48 -3.641708129e+00 -3.752177548e+00 -3.283251506e+00 2.50 -3.609709130e+00 -3.783001634e+00 -3.351224152e+00 2.52 -3.574031650e+00 -3.805354726e+00 -3.408722341e+00 2.54 -3.535006473e+00 -3.820007218e+00 -3.456679888e+00 2.56 -3.492931034e+00 -3.827656293e+00 -3.495937719e+00 2.58 -3.448070346e+00 -3.828898095e+00 -3.527200329e+00 2.60 -3.400659517e+00 -3.824267107e+00 -3.551093301e+00 2.62 -3.350906079e+00 -3.814255647e+00 -3.568191191e+00 2.64 -3.298992140e+00 -3.799316535e+00 -3.579020319e+00 2.66 -3.245076470e+00 -3.779865458e+00 -3.584061164e+00 2.68 -3.189296713e+00 -3.756283075e+00 -3.583750374e+00 2.70 -3.131772024e+00 -3.728916917e+00 -3.578482423e+00 2.72 -3.072606511e+00 -3.698083096e+00 -3.568610883e+00 2.74 -3.011893986e+00 -3.664067873e+00 -3.554449349e+00 2.76 -2.949724613e+00 -3.627129107e+00 -3.536272007e+00 2.78 -2.886194045e+00 -3.587497629e+00 -3.514313874e+00 2.80 -2.821415544e+00 -3.545378597e+00 -3.488770740e+00 2.82 -2.755535238e+00 -3.500952904e+00 -3.459798896e+00 2.84 -2.688749148e+00 -3.454378737e+00 -3.427514793e+00 2.86 -2.621283593e+00 -3.405793434e+00 -3.391994910e+00 2.88 -2.553407089e+00 -3.355315845e+00 -3.353276376e+00 2.90 -2.485828560e+00 -3.303049484e+00 -3.311359198e+00 2.92 -2.418964271e+00 -3.249086861e+00 -3.266211552e+00 2.94 -2.353357382e+00 -3.193515486e+00 -3.217780201e+00 2.96 -2.289592053e+00 -3.136426054e+00 -3.166008902e+00 2.98 -2.228188813e+00 -3.077923259e+00 -3.110868067e+00 3.00 -2.169534455e+00 -3.018139345e+00 -3.052398483e+00 3.02 -2.113828004e+00 -2.957246547e+00 -2.990769457e+00 3.04 -2.061059441e+00 -2.895442618e+00 -2.926346131e+00 3.06 -2.011028452e+00 -2.833028026e+00 -2.859751580e+00 3.08 -1.963397577e+00 -2.770529187e+00 -2.791898823e+00 3.10 -1.917763632e+00 -2.708300378e+00 -2.723962171e+00 3.12 -1.873727586e+00 -2.646831211e+00 -2.657265649e+00 3.14 -1.830946781e+00 -2.586609543e+00 -2.593093768e+00 3.16 -1.789161708e+00 -2.528064063e+00 -2.532469273e+00 3.18 -1.748198551e+00 -2.471510181e+00 -2.475971034e+00 3.20 -1.707955041e+00 -2.417112189e+00 -2.423659748e+00 3.22 -1.668379300e+00 -2.364872944e+00 -2.375136826e+00 3.24 -1.629449653e+00 -2.314653770e+00 -2.329706588e+00 3.26 -1.591159662e+00 -2.266217703e+00 -2.286575543e+00 3.28 -1.553509106e+00 -2.219282896e+00 -2.245021344e+00 3.30 -1.516499497e+00 -2.173572167e+00 -2.204491001e+00 3.32 -1.480132257e+00 -2.128848548e+00 -2.164623753e+00 3.34 -1.444408149e+00 -2.084932896e+00 -2.125220813e+00 3.36 -1.409327151e+00 -2.041705313e+00 -2.086193444e+00 3.38 -1.374888479e+00 -1.999095719e+00 -2.047514459e+00 3.40 -1.341090634e+00 -1.957069826e+00 -2.009184830e+00 3.42 -1.307931450e+00 -1.915615514e+00 -1.971215647e+00 3.44 -1.275408141e+00 -1.874732362e+00 -1.933620338e+00 3.46 -1.243517351e+00 -1.834424970e+00 -1.896412023e+00 3.48 -1.212255191e+00 -1.794699359e+00 -1.859587682e+00 3.50 -1.181617284e+00 -1.755561352e+00 -1.822798398e+00 3.52 -1.151598802e+00 -1.717015983e+00 -1.785254953e+00 3.54 -1.122194500e+00 -1.679067344e+00 -1.748560205e+00 3.56 -1.093398754e+00 -1.641718598e+00 -1.713587641e+00 3.58 -1.065205589e+00 -1.604972020e+00 -1.679053345e+00 3.60 -1.037608712e+00 -1.568829059e+00 -1.644963912e+00 3.62 -1.010601542e+00 -1.533290392e+00 -1.611325127e+00 3.64 -9.841772323e-01 -1.498355976e+00 -1.578142017e+00 3.66 -9.583287007e-01 -1.464025097e+00 -1.545418884e+00 3.68 -9.330486515e-01 -1.430296421e+00 -1.513159352e+00 3.70 -9.083295981e-01 -1.397168030e+00 -1.481366402e+00 3.72 -8.841638852e-01 -1.364637472e+00 -1.450042409e+00 3.74 -8.605437082e-01 -1.332701797e+00 -1.419189174e+00 3.76 -8.374611328e-01 -1.301357590e+00 -1.388807961e+00 3.78 -8.149081121e-01 -1.270601012e+00 -1.358899524e+00 3.80 -7.928765042e-01 -1.240427830e+00 -1.329464137e+00 3.82 -7.713580873e-01 -1.210833448e+00 -1.300501626e+00 3.84 -7.503445750e-01 -1.181812936e+00 -1.272011391e+00 3.86 -7.298276299e-01 -1.153361059e+00 -1.243992437e+00 3.88 -7.097988768e-01 -1.125472302e+00 -1.216443391e+00 3.90 -6.902499151e-01 -1.098140894e+00 -1.189362531e+00 3.92 -6.711723298e-01 -1.071360832e+00 -1.162747808e+00 3.94 -6.525577025e-01 -1.045125902e+00 -1.136596864e+00 3.96 -6.343976218e-01 -1.019429700e+00 -1.110907052e+00 3.98 -6.166836917e-01 -9.942656539e-01 -1.085675459e+00 4.00 -5.994075415e-01 -9.696270354e-01 -1.060898921e+00 4.02 -5.818129985e-01 -9.455069830e-01 -1.036574041e+00 4.04 -5.538617265e-01 -9.218985159e-01 -1.012697204e+00 4.06 -4.954869523e-01 -8.987945490e-01 -9.892645968e-01 4.08 -4.251006943e-01 -8.761879079e-01 -9.662722191e-01 4.10 -4.122663433e-01 -8.540713420e-01 -9.437158990e-01 4.12 -4.011923733e-01 -8.324375369e-01 -9.215913070e-01 4.14 -3.903768266e-01 -8.112791269e-01 -8.998939683e-01 4.16 -3.798153208e-01 -7.905887055e-01 -8.786192754e-01 4.18 -3.695034707e-01 -7.703588365e-01 -8.577624996e-01 4.20 -3.594368932e-01 -7.505820630e-01 -8.373188026e-01 4.22 -3.496112119e-01 -7.312509176e-01 -8.172832464e-01 4.24 -3.400220613e-01 -7.123579300e-01 -7.976508036e-01 4.26 -3.306650910e-01 -6.934749324e-01 -7.784163675e-01 4.28 -3.215359694e-01 -6.662066815e-01 -7.595747601e-01 4.30 -3.126303870e-01 -6.085556307e-01 -7.411207418e-01 4.32 -3.039440600e-01 -5.171357572e-01 -7.230490191e-01 4.34 -2.954727330e-01 -4.823577545e-01 -7.053542521e-01 4.36 -2.872121819e-01 -4.703308450e-01 -6.880310625e-01 4.38 -2.791582168e-01 -4.585659468e-01 -6.710740402e-01 4.40 -2.707306058e-01 -4.470588231e-01 -6.544777498e-01 4.42 -2.517436892e-01 -4.358052420e-01 -6.382367373e-01 4.44 -1.962698496e-01 -4.248009800e-01 -6.223455357e-01 4.46 -9.689986354e-02 -4.140418260e-01 -6.067986706e-01 4.48 -5.807751751e-02 -4.035235841e-01 -5.915906659e-01 4.50 -5.651729088e-02 -3.932420767e-01 -5.767160483e-01 4.52 -5.499477957e-02 -3.831931476e-01 -5.621693522e-01 4.54 -5.350922870e-02 -3.733726642e-01 -5.479451245e-01 4.56 -5.205989258e-02 -3.637765206e-01 -5.340379283e-01 4.58 -5.064603481e-02 -3.544006393e-01 -5.204423469e-01 4.60 -4.926692844e-02 -3.452409736e-01 -5.071529880e-01 4.62 -4.792185607e-02 -3.362935097e-01 -4.941644867e-01 4.64 -4.661010989e-02 -3.275542684e-01 -4.814715088e-01 4.66 -4.533099185e-02 -3.190193068e-01 -4.690687542e-01 4.68 -4.408381364e-02 -3.106847198e-01 -4.569509594e-01 4.70 -4.286789682e-02 -3.025466417e-01 -4.451129002e-01 4.72 -4.168257284e-02 -2.946012475e-01 -4.335493944e-01 4.74 -4.052718305e-02 -2.868447539e-01 -4.222553041e-01 4.76 -3.940107878e-02 -2.792734206e-01 -4.112255375e-01 4.78 -3.830362135e-02 -2.718835512e-01 -4.004550511e-01 4.80 -3.723418204e-02 -2.646714943e-01 -3.899388519e-01 4.82 -3.619214212e-02 -2.576336440e-01 -3.796719983e-01 4.84 -3.517689286e-02 -2.507664407e-01 -3.696496023e-01 4.86 -3.418783549e-02 -2.440663718e-01 -3.598668307e-01 4.88 -3.322438118e-02 -2.375299723e-01 -3.503189063e-01 4.90 -3.228595104e-02 -2.311538252e-01 -3.410011091e-01 4.92 -3.127166603e-02 -2.242191508e-01 -3.308506225e-01 4.94 -2.894120051e-02 -2.078620572e-01 -3.067550658e-01 4.96 -2.243633496e-02 -1.615596824e-01 -2.383598928e-01 4.98 -1.002885296e-02 -7.259624924e-02 -1.069495865e-01 5.00 -5.531487380e-25 -3.177267773e-24 -3.375482482e-24 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00