# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Broqvist-P-Kullgren-J-Wolf-M-J-et-al--Ce-O # implementation = 2015--Broqvist-P--Ce-O--LAMMPS--ipr2 # composition = CeO3 # 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 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 nan nan nan 1.30 nan nan nan 1.32 nan nan nan 1.34 nan nan nan 1.36 nan nan nan 1.38 nan nan nan 1.40 nan nan nan 1.42 nan nan nan 1.44 nan nan nan 1.46 nan nan nan 1.48 nan nan nan 1.50 nan nan nan 1.52 nan nan nan 1.54 nan nan nan 1.56 nan nan nan 1.58 nan nan nan 1.60 nan nan nan 1.62 nan nan nan 1.64 nan nan nan 1.66 nan nan nan 1.68 nan nan nan 1.70 nan nan nan 1.72 nan nan nan 1.74 nan nan nan 1.76 9.559890077e+01 nan nan 1.78 7.371210601e+01 nan nan 1.80 5.225267131e+01 nan nan 1.82 3.118813724e+01 nan nan 1.84 1.072132908e+01 nan nan 1.86 -8.885884818e+00 nan nan 1.88 -2.492810441e+01 nan nan 1.90 -4.003528815e+01 nan nan 1.92 -5.395976629e+01 9.048578093e+01 nan 1.94 -6.655805812e+01 6.800678742e+01 nan 1.96 -7.779712523e+01 4.708770746e+01 9.644841234e+01 1.98 -8.772042521e+01 2.770980434e+01 8.377492853e+01 2.00 -9.641558502e+01 9.250049396e+00 7.096151732e+01 2.02 -1.039345611e+02 -8.355331807e+00 5.795300397e+01 2.04 -1.102809694e+02 -2.465755919e+01 4.506936698e+01 2.06 -1.157211312e+02 -3.939233803e+01 3.168181438e+01 2.08 -1.203469993e+02 -5.286151278e+01 2.017558201e+01 2.10 -1.242429286e+02 -6.508543917e+01 8.719954208e+00 2.12 -1.275038695e+02 -7.594251024e+01 -2.889597852e+00 2.14 -1.302270259e+02 -8.543959952e+01 -1.437842032e+01 2.16 -1.324430353e+02 -9.364978673e+01 -2.553315194e+01 2.18 -1.340391463e+02 -1.006946647e+02 -3.620101898e+01 2.20 -1.352310887e+02 -1.067218068e+02 -4.629190257e+01 2.22 -1.360653706e+02 -1.118827166e+02 -5.574180567e+01 2.24 -1.365369163e+02 -1.163181315e+02 -6.454279316e+01 2.26 -1.366402720e+02 -1.201603520e+02 -7.258444389e+01 2.28 -1.363748757e+02 -1.234938407e+02 -7.991444945e+01 2.30 -1.357396312e+02 -1.263842808e+02 -8.666534407e+01 2.32 -1.347702601e+02 -1.288746012e+02 -9.286008057e+01 2.34 -1.334544866e+02 -1.309884241e+02 -9.845847821e+01 2.36 -1.318339683e+02 -1.327393044e+02 -1.034743422e+02 2.38 -1.299614147e+02 -1.341327939e+02 -1.079246600e+02 2.40 -1.278911221e+02 -1.351654935e+02 -1.118241466e+02 2.42 -1.256752914e+02 -1.358227951e+02 -1.151840130e+02 2.44 -1.233609457e+02 -1.361105311e+02 -1.180142998e+02 2.46 -1.209881265e+02 -1.361163297e+02 -1.203264636e+02 2.48 -1.185901275e+02 -1.357652780e+02 -1.221344598e+02 2.50 -1.161962222e+02 -1.351079644e+02 -1.234556049e+02 2.52 -1.138317663e+02 -1.341908739e+02 -1.243066256e+02 2.54 -1.115071321e+02 -1.328893062e+02 -1.244966893e+02 2.56 -1.092540371e+02 -1.313263295e+02 -1.242645350e+02 2.58 -1.071414439e+02 -1.296418424e+02 -1.236730553e+02 2.60 -1.051040844e+02 -1.278796083e+02 -1.228036871e+02 2.62 -1.028131085e+02 -1.260582009e+02 -1.217062287e+02 2.64 -9.980405672e+01 -1.241487603e+02 -1.203662070e+02 2.66 -9.607928466e+01 -1.221698828e+02 -1.188286976e+02 2.68 -9.207654800e+01 -1.201408888e+02 -1.171377795e+02 2.70 -8.813686065e+01 -1.180818340e+02 -1.153347412e+02 2.72 -8.437665474e+01 -1.160147650e+02 -1.134567431e+02 2.74 -8.080670721e+01 -1.139666943e+02 -1.115360293e+02 2.76 -7.741223618e+01 -1.119723267e+02 -1.095996705e+02 2.78 -7.417842560e+01 -1.100667076e+02 -1.076697486e+02 2.80 -7.109488529e+01 -1.082407167e+02 -1.057638314e+02 2.82 -6.815487302e+01 -1.063324252e+02 -1.038955554e+02 2.84 -6.535391644e+01 -1.039779417e+02 -1.020757113e+02 2.86 -6.268880878e+01 -1.009159887e+02 -1.003140592e+02 2.88 -6.015699125e+01 -9.733761736e+01 -9.862215077e+01 2.90 -5.774533667e+01 -9.362111572e+01 -9.701712527e+01 2.92 -5.549213978e+01 -8.999652972e+01 -9.552354133e+01 2.94 -5.336123529e+01 -8.653636331e+01 -9.415930859e+01 2.96 -5.135124830e+01 -8.324542239e+01 -9.286976416e+01 2.98 -4.946052028e+01 -8.011145575e+01 -9.140065771e+01 3.00 -4.768710093e+01 -7.712171203e+01 -8.933972702e+01 3.02 -4.602866850e+01 -7.426634315e+01 -8.656927552e+01 3.04 -4.448245755e+01 -7.153823991e+01 -8.342919548e+01 3.06 -4.304534280e+01 -6.893211933e+01 -8.027423163e+01 3.08 -4.171390155e+01 -6.643333418e+01 -7.725409648e+01 3.10 -4.048443221e+01 -6.408421041e+01 -7.439429039e+01 3.12 -3.935297664e+01 -6.183986127e+01 -7.168327402e+01 3.14 -3.831534756e+01 -5.969831340e+01 -6.910575972e+01 3.16 -3.736716003e+01 -5.765757990e+01 -6.665010663e+01 3.18 -3.650386619e+01 -5.571562125e+01 -6.430832550e+01 3.20 -3.572079203e+01 -5.387033164e+01 -6.207491114e+01 3.22 -3.501317546e+01 -5.211953726e+01 -5.994590307e+01 3.24 -3.437620448e+01 -5.046099982e+01 -5.791822845e+01 3.26 -3.380505526e+01 -4.889242268e+01 -5.598930430e+01 3.28 -3.329494071e+01 -4.741145773e+01 -5.415680676e+01 3.30 -3.284116484e+01 -4.601644766e+01 -5.241853676e+01 3.32 -3.243914963e+01 -4.470309004e+01 -5.077234035e+01 3.34 -3.208444299e+01 -4.347024091e+01 -4.921606047e+01 3.36 -3.177273954e+01 -4.231534350e+01 -4.774749763e+01 3.38 -3.149990847e+01 -4.123578212e+01 -4.636434839e+01 3.40 -3.126201338e+01 -4.022886357e+01 -4.506417353e+01 3.42 -3.105568061e+01 -3.929181887e+01 -4.384439257e+01 3.44 -3.087646851e+01 -3.842180547e+01 -4.270228372e+01 3.46 -3.072174561e+01 -3.764082624e+01 -4.163498825e+01 3.48 -3.058839046e+01 -3.692262926e+01 -4.063951865e+01 3.50 -3.047349952e+01 -3.625793861e+01 -3.971276995e+01 3.52 -3.037437761e+01 -3.564433445e+01 -3.885153412e+01 3.54 -3.028852677e+01 -3.507925728e+01 -3.803625417e+01 3.56 -3.022312115e+01 -3.456003107e+01 -3.730937221e+01 3.58 -3.021523428e+01 -3.408393510e+01 -3.663545970e+01 3.60 -3.020468116e+01 -3.364825433e+01 -3.601153748e+01 3.62 -3.019116013e+01 -3.325029587e+01 -3.543459661e+01 3.64 -3.017440225e+01 -3.288740367e+01 -3.490162453e+01 3.66 -3.015417390e+01 -3.255697282e+01 -3.440963075e+01 3.68 -3.013028183e+01 -3.225646318e+01 -3.395567173e+01 3.70 -3.010258457e+01 -3.198341220e+01 -3.353687440e+01 3.72 -3.007099859e+01 -3.173544683e+01 -3.315045798e+01 3.74 -3.003549378e+01 -3.151029417e+01 -3.279375377e+01 3.76 -2.999606019e+01 -3.130579100e+01 -3.246422258e+01 3.78 -2.995269100e+01 -3.111989179e+01 -3.215946970e+01 3.80 -2.990538265e+01 -3.095067539e+01 -3.187725478e+01 3.82 -2.985413548e+01 -3.079648405e+01 -3.161629186e+01 3.84 -2.979895435e+01 -3.065532027e+01 -3.137253938e+01 3.86 -2.973984924e+01 -3.052589496e+01 -3.114556932e+01 3.88 -2.967683573e+01 -3.040681092e+01 -3.093359628e+01 3.90 -2.960993548e+01 -3.029680470e+01 -3.073497175e+01 3.92 -2.953917669e+01 -3.019473157e+01 -3.054817938e+01 3.94 -2.946459442e+01 -3.009955599e+01 -3.037182927e+01 3.96 -2.938623094e+01 -3.001034738e+01 -3.020465154e+01 3.98 -2.930413601e+01 -2.993220806e+01 -3.005440080e+01 4.00 -2.921836709e+01 -2.988758125e+01 -2.995477095e+01 4.02 -2.912898948e+01 -2.984146613e+01 -2.985331203e+01 4.04 -2.903607651e+01 -2.979394292e+01 -2.975017628e+01 4.06 -2.893970955e+01 -2.974508348e+01 -2.964549720e+01 4.08 -2.883997805e+01 -2.969495131e+01 -2.953938986e+01 4.10 -2.873697955e+01 -2.964360172e+01 -2.943195172e+01 4.12 -2.863081959e+01 -2.959108184e+01 -2.932326993e+01 4.14 -2.852161159e+01 -2.953743067e+01 -2.921343072e+01 4.16 -2.840947675e+01 -2.948267916e+01 -2.910252082e+01 4.18 -2.829454383e+01 -2.942685020e+01 -2.899062764e+01 4.20 -2.817694895e+01 -2.936995871e+01 -2.887783949e+01 4.22 -2.805683534e+01 -2.931201159e+01 -2.876424571e+01 4.24 -2.793435309e+01 -2.925300783e+01 -2.864993686e+01 4.26 -2.780965882e+01 -2.919293847e+01 -2.853500480e+01 4.28 -2.768291545e+01 -2.913178663e+01 -2.841954283e+01 4.30 -2.755429302e+01 -2.906952754e+01 -2.830364581e+01 4.32 -2.742397013e+01 -2.900612859e+01 -2.818741019e+01 4.34 -2.729213379e+01 -2.894154933e+01 -2.807093417e+01 4.36 -2.715897905e+01 -2.887574353e+01 -2.795431767e+01 4.38 -2.702470824e+01 -2.880866536e+01 -2.783766247e+01 4.40 -2.688952476e+01 -2.874027152e+01 -2.772107220e+01 4.42 -2.675362331e+01 -2.867052149e+01 -2.760465242e+01 4.44 -2.661718829e+01 -2.859937757e+01 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-2.705757445e+01 -2.555055332e+01 4.82 -2.410452440e+01 -2.695737351e+01 -2.545500970e+01 4.84 -2.398316419e+01 -2.685577632e+01 -2.536088475e+01 4.86 -2.386331022e+01 -2.675282437e+01 -2.526816624e+01 4.88 -2.374499007e+01 -2.664856322e+01 -2.517683590e+01 4.90 -2.362822618e+01 -2.654304236e+01 -2.508686947e+01 4.92 -2.351303602e+01 -2.643631526e+01 -2.499823680e+01 4.94 -2.339943217e+01 -2.632843929e+01 -2.491090184e+01 4.96 -2.328742248e+01 -2.621947563e+01 -2.482482271e+01 4.98 -2.317701019e+01 -2.610948927e+01 -2.473995171e+01 5.00 -2.306819403e+01 -2.599854888e+01 -2.465623534e+01 5.02 -2.296096852e+01 -2.588672674e+01 -2.457361468e+01 5.04 -2.285532562e+01 -2.577409806e+01 -2.449202911e+01 5.06 -2.275125645e+01 -2.566074034e+01 -2.441142004e+01 5.08 -2.264875148e+01 -2.554673337e+01 -2.433173120e+01 5.10 -2.254780048e+01 -2.543215918e+01 -2.425290862e+01 5.12 -2.244839261e+01 -2.531710204e+01 -2.417490062e+01 5.14 -2.235051639e+01 -2.520164838e+01 -2.409765776e+01 5.16 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-2.279486715e+01 5.52 -2.076277274e+01 -2.305056919e+01 -2.272566314e+01 5.54 -2.069244369e+01 -2.294492314e+01 -2.265668839e+01 5.56 -2.062334745e+01 -2.284043589e+01 -2.258793795e+01 5.58 -2.055547504e+01 -2.273714636e+01 -2.251940892e+01 5.60 -2.048881677e+01 -2.263509046e+01 -2.245110035e+01 5.62 -2.042336196e+01 -2.253430111e+01 -2.238301332e+01 5.64 -2.035909896e+01 -2.243480833e+01 -2.231515083e+01 5.66 -2.029601516e+01 -2.233663930e+01 -2.224751787e+01 5.68 -2.023409697e+01 -2.223981847e+01 -2.218012135e+01 5.70 -2.017332988e+01 -2.214436759e+01 -2.211297011e+01 5.72 -2.011369838e+01 -2.205030580e+01 -2.204607490e+01 5.74 -2.005518601e+01 -2.195764970e+01 -2.197944836e+01 5.76 -1.999777537e+01 -2.186641340e+01 -2.191310500e+01 5.78 -1.994144806e+01 -2.177660862e+01 -2.184706120e+01 5.80 -1.988618492e+01 -2.168824471e+01 -2.178133489e+01 5.82 -1.983196683e+01 -2.160132871e+01 -2.171594412e+01 5.84 -1.977877514e+01 -2.151586546e+01 -2.165090646e+01 5.86 -1.972659164e+01 -2.143185758e+01 -2.158623888e+01 5.88 -1.967539860e+01 -2.134930557e+01 -2.152195786e+01 5.90 -1.962517867e+01 -2.126820783e+01 -2.145807930e+01 5.92 -1.957591497e+01 -2.118856074e+01 -2.139461861e+01 5.94 -1.952759097e+01 -2.111035866e+01 -2.133159062e+01 5.96 -1.948019056e+01 -2.103359396e+01 -2.126900968e+01 5.98 -1.943369800e+01 -2.095825713e+01 -2.120688961e+01 6.00 -1.938809792e+01 -2.088433670e+01 -2.114524371e+01