# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni # implementation = 2022--Mahata-A--Al-Ni--LAMMPS--ipr1 # composition = Al3Ni # 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 4.490453076e+02 nan nan 0.82 4.137686199e+02 nan nan 0.84 3.816984082e+02 nan nan 0.86 3.524950944e+02 nan nan 0.88 3.258605741e+02 3.212772089e+02 nan 0.90 3.015324491e+02 2.985171148e+02 4.787452255e+02 0.92 2.792791608e+02 2.776209641e+02 4.454190691e+02 0.94 2.588958675e+02 2.584094813e+02 4.147630346e+02 0.96 2.402009407e+02 2.407234340e+02 3.865280824e+02 0.98 2.230329776e+02 2.244210699e+02 3.604920698e+02 1.00 2.072482452e+02 2.093759214e+02 3.364564177e+02 1.02 1.927184872e+02 1.954749205e+02 3.142432446e+02 1.04 1.793290370e+02 1.826167758e+02 2.936928960e+02 1.06 1.669771886e+02 1.707105707e+02 2.746618069e+02 1.08 1.555707866e+02 1.596745486e+02 2.570206480e+02 1.10 1.450270024e+02 1.494350600e+02 2.406527143e+02 1.12 1.352712699e+02 1.399256450e+02 2.254525209e+02 1.14 1.262412624e+02 1.310862327e+02 2.113245737e+02 1.16 1.179881350e+02 1.228624416e+02 1.981822945e+02 1.18 1.104617898e+02 1.152049663e+02 1.859470758e+02 1.20 1.035599278e+02 1.080690381e+02 1.745474493e+02 1.22 9.719177081e+01 1.014139510e+02 1.639183521e+02 1.24 9.127906311e+01 9.520264231e+01 1.540004777e+02 1.26 8.575598265e+01 8.940132979e+01 1.447397115e+02 1.28 8.056836014e+01 8.399270472e+01 1.361069023e+02 1.30 7.567250271e+01 7.901084006e+01 1.281502077e+02 1.32 7.103382922e+01 7.441499731e+01 1.208057874e+02 1.34 6.662545916e+01 7.015663216e+01 1.139982970e+02 1.36 6.242684855e+01 6.619214977e+01 1.076600064e+02 1.38 5.842253051e+01 6.248329823e+01 1.017313765e+02 1.40 5.460099276e+01 5.899717317e+01 9.616105349e+01 1.42 5.095370563e+01 5.570596555e+01 9.090547911e+01 1.44 4.747430247e+01 5.258655040e+01 8.592826227e+01 1.46 4.415790569e+01 4.961998767e+01 8.119942034e+01 1.48 4.100058695e+01 4.679098654e+01 7.669456588e+01 1.50 3.799894688e+01 4.408736867e+01 7.239409258e+01 1.52 3.514979888e+01 4.149955495e+01 6.828239700e+01 1.54 3.244994122e+01 3.902009106e+01 6.434715916e+01 1.56 2.989600263e+01 3.664322050e+01 6.057869477e+01 1.58 2.748434730e+01 3.436450917e+01 5.696938540e+01 1.60 2.521102716e+01 3.218052225e+01 5.351318754e+01 1.62 2.307177031e+01 3.008855169e+01 5.020521795e+01 1.64 2.106199635e+01 2.808639090e+01 4.704141035e+01 1.66 1.917685069e+01 2.617215265e+01 4.401823724e+01 1.68 1.741125142e+01 2.434412547e+01 4.113248984e+01 1.70 1.575994334e+01 2.260066368e+01 3.838110884e+01 1.72 1.421755512e+01 2.094010634e+01 3.576105885e+01 1.74 1.277865645e+01 1.936072058e+01 3.326923968e+01 1.76 1.143781266e+01 1.786066511e+01 3.090242825e+01 1.78 1.018963533e+01 1.643797014e+01 2.865724525e+01 1.80 9.028827698e+00 1.509053024e+01 2.653014156e+01 1.82 7.950224209e+00 1.381610725e+01 2.451739993e+01 1.84 6.948824067e+00 1.261234060e+01 2.261514798e+01 1.86 6.019818643e+00 1.147676302e+01 2.081937946e+01 1.88 5.158613045e+00 1.040681961e+01 1.912598074e+01 1.90 4.360842178e+00 9.399888987e+00 1.753076064e+01 1.92 3.622381754e+00 8.453305252e+00 1.602948153e+01 1.94 2.939354753e+00 7.564379778e+00 1.461789038e+01 1.96 2.308133885e+00 6.730422220e+00 1.329174879e+01 1.98 1.725340561e+00 5.948760156e+00 1.204686101e+01 2.00 1.187840911e+00 5.216757016e+00 1.087909957e+01 2.02 6.927392917e-01 4.531828072e+00 9.784428089e+00 2.04 2.373636263e-01 3.891454368e+00 8.758921074e+00 2.06 -1.807824160e-01 3.293194557e+00 7.798780676e+00 2.08 -5.640523525e-01 2.734694662e+00 6.900350425e+00 2.10 -9.146656834e-01 2.213695861e+00 6.060126052e+00 2.12 -1.234715114e+00 1.728040406e+00 5.274763603e+00 2.14 -1.526173401e+00 1.275675808e+00 4.541085000e+00 2.16 -1.790899839e+00 8.546574563e-01 3.856081326e+00 2.18 -2.030646407e+00 4.631498342e-01 3.216914038e+00 2.20 -2.247063599e+00 9.942649062e-02 2.620914387e+00 2.22 -2.441705942e+00 -2.381310743e-01 2.065581234e+00 2.24 -2.616037227e+00 -5.510354528e-01 1.548577528e+00 2.26 -2.771435466e+00 -8.406961692e-01 1.067725619e+00 2.28 -2.909197587e+00 -1.108426775e+00 6.209962281e-01 2.30 -3.030543884e+00 -1.355465844e+00 2.064765982e-01 2.32 -3.136622228e+00 -1.582989041e+00 -1.776479365e-01 2.34 -3.228512061e+00 -1.792112400e+00 -5.330991672e-01 2.36 -3.307228177e+00 -1.983895183e+00 -8.615105693e-01 2.38 -3.373724299e+00 -2.159342598e+00 -1.164431638e+00 2.40 -3.428896474e+00 -2.319408397e+00 -1.443332013e+00 2.42 -3.473586283e+00 -2.464997350e+00 -1.699605400e+00 2.44 -3.508583878e+00 -2.596967610e+00 -1.934573310e+00 2.46 -3.534630865e+00 -2.716132961e+00 -2.149488614e+00 2.48 -3.552423025e+00 -2.823264966e+00 -2.345538925e+00 2.50 -3.562612896e+00 -2.919095012e+00 -2.523849813e+00 2.52 -3.565812215e+00 -3.004316264e+00 -2.685487876e+00 2.54 -3.562594227e+00 -3.079585525e+00 -2.831463651e+00 2.56 -3.553495870e+00 -3.145525004e+00 -2.962734388e+00 2.58 -3.539019850e+00 -3.202724016e+00 -3.080206694e+00 2.60 -3.519636594e+00 -3.251740583e+00 -3.184739044e+00 2.62 -3.495786102e+00 -3.293102978e+00 -3.277144175e+00 2.64 -3.467879702e+00 -3.327311182e+00 -3.358191358e+00 2.66 -3.436301704e+00 -3.354838284e+00 -3.428608569e+00 2.68 -3.401410970e+00 -3.376131805e+00 -3.489084549e+00 2.70 -3.363542393e+00 -3.391614968e+00 -3.540270765e+00 2.72 -3.323008299e+00 -3.401687903e+00 -3.582783278e+00 2.74 -3.280099773e+00 -3.406728796e+00 -3.617204520e+00 2.76 -3.235087907e+00 -3.407094986e+00 -3.644084987e+00 2.78 -3.188224988e+00 -3.403124005e+00 -3.663944842e+00 2.80 -3.139745614e+00 -3.395134575e+00 -3.677275452e+00 2.82 -3.089867750e+00 -3.383427549e+00 -3.684540844e+00 2.84 -3.038793726e+00 -3.368286820e+00 -3.686179431e+00 2.86 -2.986711180e+00 -3.349980169e+00 -3.682611951e+00 2.88 -2.933793951e+00 -3.328760093e+00 -3.674251603e+00 2.90 -2.880202913e+00 -3.304864574e+00 -3.661503559e+00 2.92 -2.826086777e+00 -3.278517825e+00 -3.644759050e+00 2.94 -2.771582833e+00 -3.249930991e+00 -3.624381342e+00 2.96 -2.716817663e+00 -3.219302825e+00 -3.600677981e+00 2.98 -2.661907804e+00 -3.186820322e+00 -3.573852681e+00 3.00 -2.606960380e+00 -3.152659330e+00 -3.543929434e+00 3.02 -2.552073694e+00 -3.116985126e+00 -3.510940466e+00 3.04 -2.497337789e+00 -3.079952969e+00 -3.475512342e+00 3.06 -2.442834978e+00 -3.041708622e+00 -3.437899163e+00 3.08 -2.388640339e+00 -3.002388850e+00 -3.398314039e+00 3.10 -2.334822183e+00 -2.962121895e+00 -3.356957063e+00 3.12 -2.281442501e+00 -2.921027925e+00 -3.314015987e+00 3.14 -2.228557377e+00 -2.879219463e+00 -3.269666884e+00 3.16 -2.176217382e+00 -2.836801798e+00 -3.224074767e+00 3.18 -2.124467940e+00 -2.793873366e+00 -3.177394176e+00 3.20 -2.073349682e+00 -2.750526125e+00 -3.129769744e+00 3.22 -2.022898766e+00 -2.706845900e+00 -3.081336723e+00 3.24 -1.973147192e+00 -2.662912718e+00 -3.032221500e+00 3.26 -1.924123087e+00 -2.618801125e+00 -2.982542069e+00 3.28 -1.875838070e+00 -2.574580486e+00 -2.932408494e+00 3.30 -1.828136172e+00 -2.530315269e+00 -2.881923342e+00 3.32 -1.780546140e+00 -2.486065318e+00 -2.831182095e+00 3.34 -1.732270929e+00 -2.441886111e+00 -2.780273540e+00 3.36 -1.682146594e+00 -2.397829002e+00 -2.729280146e+00 3.38 -1.628607923e+00 -2.353941457e+00 -2.678278413e+00 3.40 -1.569996949e+00 -2.310267271e+00 -2.627339207e+00 3.42 -1.506048297e+00 -2.266846779e+00 -2.576528081e+00 3.44 -1.441157018e+00 -2.223717056e+00 -2.525905576e+00 3.46 -1.385884384e+00 -2.180912103e+00 -2.475527508e+00 3.48 -1.347433767e+00 -2.138463028e+00 -2.425445238e+00 3.50 -1.312535111e+00 -2.096398215e+00 -2.375705933e+00 3.52 -1.278404629e+00 -2.054743483e+00 -2.326352807e+00 3.54 -1.245037133e+00 -2.013522242e+00 -2.277425359e+00 3.56 -1.212426528e+00 -1.972755636e+00 -2.228959586e+00 3.58 -1.180565451e+00 -1.932462681e+00 -2.180988198e+00 3.60 -1.149388213e+00 -1.892660393e+00 -2.133540809e+00 3.62 -1.118584459e+00 -1.853363912e+00 -2.086644132e+00 3.64 -1.087572932e+00 -1.814586622e+00 -2.040322151e+00 3.66 -1.055463393e+00 -1.776340256e+00 -1.994596292e+00 3.68 -1.020775951e+00 -1.738635005e+00 -1.949485579e+00 3.70 -9.808018490e-01 -1.701479615e+00 -1.905006789e+00 3.72 -9.306837770e-01 -1.664881480e+00 -1.861174594e+00 3.74 -8.628673546e-01 -1.628846734e+00 -1.818001693e+00 3.76 -7.689205937e-01 -1.593380331e+00 -1.775498943e+00 3.78 -6.488208616e-01 -1.558486128e+00 -1.733675478e+00 3.80 -5.459742522e-01 -1.524166957e+00 -1.692538827e+00 3.82 -5.333009489e-01 -1.490424699e+00 -1.652095017e+00 3.84 -5.219040758e-01 -1.457260345e+00 -1.612348679e+00 3.86 -5.107217313e-01 -1.424674070e+00 -1.573303144e+00 3.88 -4.997512042e-01 -1.392665279e+00 -1.534960534e+00 3.90 -4.889897455e-01 -1.361232678e+00 -1.497321847e+00 3.92 -4.784345742e-01 -1.330374314e+00 -1.460387040e+00 3.94 -4.680828822e-01 -1.300087634e+00 -1.424155107e+00 3.96 -4.579318394e-01 -1.270369530e+00 -1.388624147e+00 3.98 -4.479785982e-01 -1.241216382e+00 -1.353791439e+00 4.00 -4.382200371e-01 -1.212623719e+00 -1.319653270e+00 4.02 -4.285863770e-01 -1.184489157e+00 -1.286147697e+00 4.04 -4.186524925e-01 -1.156193124e+00 -1.252913849e+00 4.06 -4.075361145e-01 -1.126447956e+00 -1.219212579e+00 4.08 -3.939473872e-01 -1.093307586e+00 -1.183879189e+00 4.10 -3.762449139e-01 -1.054032286e+00 -1.145025824e+00 4.12 -3.525021851e-01 -1.004700811e+00 -1.099308628e+00 4.14 -3.206070045e-01 -9.395137639e-01 -1.040628795e+00 4.16 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