# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ti # implementation = 2018--Jeong-G-U--Pd-Ti--LAMMPS--ipr1 # composition = PdTi3 # 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 2.926712814e+02 nan nan 0.86 2.806329725e+02 nan nan 0.88 2.687580844e+02 nan nan 0.90 2.570823128e+02 nan nan 0.92 2.456357101e+02 3.008124704e+02 nan 0.94 2.344432916e+02 2.892363183e+02 2.490697228e+02 0.96 2.235255846e+02 2.778070349e+02 2.411179133e+02 0.98 2.128991256e+02 2.665549691e+02 2.331258101e+02 1.00 2.025769092e+02 2.555059752e+02 2.251284994e+02 1.02 1.925687951e+02 2.446818630e+02 2.171570087e+02 1.04 1.828818742e+02 2.341008077e+02 2.092386647e+02 1.06 1.735208005e+02 2.237777248e+02 2.013974220e+02 1.08 1.644880892e+02 2.137246119e+02 1.936541673e+02 1.10 1.557843863e+02 2.039508598e+02 1.860269981e+02 1.12 1.474087103e+02 1.944635363e+02 1.785314803e+02 1.14 1.393586704e+02 1.852676442e+02 1.711808848e+02 1.16 1.316306622e+02 1.763663561e+02 1.639864046e+02 1.18 1.242200427e+02 1.677612272e+02 1.569573553e+02 1.20 1.171212879e+02 1.594523890e+02 1.501013581e+02 1.22 1.103281335e+02 1.514387243e+02 1.434245087e+02 1.24 1.038337001e+02 1.437180265e+02 1.369315315e+02 1.26 9.763060574e+01 1.362871428e+02 1.306259210e+02 1.28 9.171106484e+01 1.291421043e+02 1.245100721e+02 1.30 8.606697713e+01 1.222782429e+02 1.185853981e+02 1.32 8.069000575e+01 1.156902968e+02 1.128524394e+02 1.34 7.557164653e+01 1.093725055e+02 1.073109628e+02 1.36 7.070328878e+01 1.033186948e+02 1.019600516e+02 1.38 6.607626889e+01 9.752235354e+01 9.679818824e+01 1.40 6.168191696e+01 9.197670177e+01 9.182332929e+01 1.42 5.751159756e+01 8.667475166e+01 8.703297390e+01 1.44 5.355674491e+01 8.160936196e+01 8.242422576e+01 1.46 4.980889325e+01 7.677328623e+01 7.799384947e+01 1.48 4.625970278e+01 7.215921557e+01 7.373832157e+01 1.50 4.290098163e+01 6.775981633e+01 6.965387675e+01 1.52 3.972470437e+01 6.356776328e+01 6.573654955e+01 1.54 3.672302730e+01 5.957576865e+01 6.198221201e+01 1.56 3.388830096e+01 5.577660748e+01 5.838660753e+01 1.58 3.121308017e+01 5.216313948e+01 5.494538127e+01 1.60 2.869013175e+01 4.872832797e+01 5.165410745e+01 1.62 2.631244037e+01 4.546525600e+01 4.850831368e+01 1.64 2.407321262e+01 4.236714000e+01 4.550350270e+01 1.66 2.196587954e+01 3.942734123e+01 4.263517169e+01 1.68 1.998409779e+01 3.663937516e+01 3.989882933e+01 1.70 1.812174971e+01 3.399691919e+01 3.729001092e+01 1.72 1.637294226e+01 3.149381862e+01 3.480429159e+01 1.74 1.473200514e+01 2.912409128e+01 3.243729788e+01 1.76 1.319348814e+01 2.688193090e+01 3.018471775e+01 1.78 1.175215778e+01 2.476170928e+01 2.804230930e+01 1.80 1.040299348e+01 2.275797752e+01 2.600590813e+01 1.82 9.141183199e+00 2.086546636e+01 2.407143364e+01 1.84 7.962118716e+00 1.907908573e+01 2.223489425e+01 1.86 6.861390583e+00 1.739392364e+01 2.049239175e+01 1.88 5.834782844e+00 1.580524447e+01 1.884012475e+01 1.90 4.878267541e+00 1.430848678e+01 1.727439142e+01 1.92 3.987999085e+00 1.289926061e+01 1.579159155e+01 1.94 3.160308521e+00 1.157334452e+01 1.438822798e+01 1.96 2.391697733e+00 1.032668219e+01 1.306090754e+01 1.98 1.678833617e+00 9.155378882e+00 1.180634144e+01 2.00 1.018542260e+00 8.055697579e+00 1.062134531e+01 2.02 4.078031391e-01 7.024055023e+00 9.502838773e+00 2.04 -1.562566200e-01 6.057017579e+00 8.447844788e+00 2.06 -6.763679237e-01 5.151297016e+00 7.453488607e+00 2.08 -1.155125300e+00 4.303746206e+00 6.516996535e+00 2.10 -1.594992394e+00 3.511354779e+00 5.635694452e+00 2.12 -1.998307340e+00 2.771244757e+00 4.807006138e+00 2.14 -2.367288030e+00 2.080666187e+00 4.028451448e+00 2.16 -2.704037234e+00 1.436992778e+00 3.297644344e+00 2.18 -3.010547597e+00 8.377175909e-01 2.612290814e+00 2.20 -3.288706490e+00 2.804487505e-01 1.970186697e+00 2.22 -3.540300717e+00 -2.370947694e-01 1.369215434e+00 2.24 -3.767021075e+00 -7.170873016e-01 8.073457624e-01 2.26 -3.970466767e+00 -1.161600562e+00 2.826293654e-01 2.28 -4.152149660e+00 -1.572607647e+00 -2.068015079e-01 2.30 -4.313498401e+00 -1.951986937e+00 -6.627364392e-01 2.32 -4.455862378e+00 -2.301525910e+00 -1.086889245e+00 2.34 -4.580515536e+00 -2.622924857e+00 -1.480900379e+00 2.36 -4.688660049e+00 -2.917800495e+00 -1.846339322e+00 2.38 -4.781429845e+00 -3.187689479e+00 -2.184706954e+00 2.40 -4.859893991e+00 -3.434051805e+00 -2.497437902e+00 2.42 -4.925059941e+00 -3.658274115e+00 -2.785902861e+00 2.44 -4.977876649e+00 -3.861672890e+00 -3.051410869e+00 2.46 -5.019691501e+00 -4.045497538e+00 -3.295211560e+00 2.48 -5.056808970e+00 -4.210933379e+00 -3.518497354e+00 2.50 -5.086298020e+00 -4.359104521e+00 -3.722405620e+00 2.52 -5.098103178e+00 -4.491076640e+00 -3.908020776e+00 2.54 -5.101525395e+00 -4.607859652e+00 -4.076376348e+00 2.56 -5.097220700e+00 -4.710410282e+00 -4.228456975e+00 2.58 -5.085804972e+00 -4.799634547e+00 -4.365200356e+00 2.60 -5.067856093e+00 -4.876390129e+00 -4.487499148e+00 2.62 -5.043915994e+00 -4.941488658e+00 -4.596202812e+00 2.64 -5.014492613e+00 -4.995697913e+00 -4.692119393e+00 2.66 -4.980061752e+00 -5.039743918e+00 -4.776017258e+00 2.68 -4.941068850e+00 -5.074312958e+00 -4.848626768e+00 2.70 -4.897930662e+00 -5.100053518e+00 -4.910641906e+00 2.72 -4.851036864e+00 -5.117578124e+00 -4.962721840e+00 2.74 -4.800751570e+00 -5.127465120e+00 -5.005492438e+00 2.76 -4.747414775e+00 -5.130260360e+00 -5.039547733e+00 2.78 -4.691343730e+00 -5.126478826e+00 -5.065451327e+00 2.80 -4.632834239e+00 -5.116606176e+00 -5.083737756e+00 2.82 -4.572161894e+00 -5.101100224e+00 -5.094913790e+00 2.84 -4.509583247e+00 -5.080392351e+00 -5.099459698e+00 2.86 -4.445336915e+00 -5.054888851e+00 -5.097830457e+00 2.88 -4.379644633e+00 -5.024972219e+00 -5.090456916e+00 2.90 -4.312712249e+00 -4.991002377e+00 -5.077746912e+00 2.92 -4.244730664e+00 -4.953317843e+00 -5.060086351e+00 2.94 -4.175876725e+00 -4.912236840e+00 -5.037840230e+00 2.96 -4.106314066e+00 -4.868058368e+00 -5.011353632e+00 2.98 -4.036193908e+00 -4.821063205e+00 -4.980952673e+00 3.00 -3.965655812e+00 -4.771514874e+00 -4.946945410e+00 3.02 -3.894828389e+00 -4.719660557e+00 -4.909622710e+00 3.04 -3.823829977e+00 -4.665731971e+00 -4.869259090e+00 3.06 -3.752769273e+00 -4.609946191e+00 -4.826113507e+00 3.08 -3.681745934e+00 -4.552506441e+00 -4.780430127e+00 3.10 -3.610851147e+00 -4.493602843e+00 -4.732439056e+00 3.12 -3.540168157e+00 -4.433413131e+00 -4.682357034e+00 3.14 -3.469772777e+00 -4.372103322e+00 -4.630388107e+00 3.16 -3.399733859e+00 -4.309828365e+00 -4.576724261e+00 3.18 -3.330113748e+00 -4.246732747e+00 -4.521546034e+00 3.20 -3.260968696e+00 -4.182951073e+00 -4.465023097e+00 3.22 -3.192349270e+00 -4.118608613e+00 -4.407314809e+00 3.24 -3.124300720e+00 -4.053821830e+00 -4.348570744e+00 3.26 -3.056863338e+00 -3.988698867e+00 -4.288931202e+00 3.28 -2.990072785e+00 -3.923340020e+00 -4.228527685e+00 3.30 -2.923960411e+00 -3.857838182e+00 -4.167483360e+00 3.32 -2.858553547e+00 -3.792279263e+00 -4.105913497e+00 3.34 -2.793875786e+00 -3.726742591e+00 -4.043925880e+00 3.36 -2.729947242e+00 -3.661301288e+00 -3.981621215e+00 3.38 -2.666784801e+00 -3.596022629e+00 -3.919093497e+00 3.40 -2.604402352e+00 -3.530968384e+00 -3.856430378e+00 3.42 -2.542811010e+00 -3.466195133e+00 -3.793713506e+00 3.44 -2.482019319e+00 -3.401754575e+00 -3.731018852e+00 3.46 -2.422033453e+00 -3.337693813e+00 -3.668417022e+00 3.48 -2.362857397e+00 -3.274055629e+00 -3.605973548e+00 3.50 -2.304493129e+00 -3.210878738e+00 -3.543749171e+00 3.52 -2.246940781e+00 -3.148198032e+00 -3.481800108e+00 3.54 -2.190198799e+00 -3.086044812e+00 -3.420178305e+00 3.56 -2.134264095e+00 -3.024447007e+00 -3.358931675e+00 3.58 -2.079132191e+00 -2.963429375e+00 -3.298104330e+00 3.60 -2.024768498e+00 -2.903013705e+00 -3.237736798e+00 3.62 -1.966379195e+00 -2.843218996e+00 -3.177866226e+00 3.64 -1.875621575e+00 -2.784061635e+00 -3.118526577e+00 3.66 -1.577015377e+00 -2.725555560e+00 -3.059748818e+00 3.68 -9.976512911e-01 -2.667712421e+00 -3.001561092e+00 3.70 -9.665240609e-01 -2.610541724e+00 -2.943988888e+00 3.72 -9.362206115e-01 -2.554050977e+00 -2.887055197e+00 3.74 -9.067218748e-01 -2.498245821e+00 -2.830780665e+00 3.76 -8.780089236e-01 -2.443130159e+00 -2.775183733e+00 3.78 -8.500630071e-01 -2.388706281e+00 -2.720280770e+00 3.80 -8.228655820e-01 -2.334974976e+00 -2.666086206e+00 3.82 -7.963983399e-01 -2.281875477e+00 -2.612612649e+00 3.84 -7.706432307e-01 -2.224068301e+00 -2.559870998e+00 3.86 -7.455824825e-01 -2.133916954e+00 -2.507870558e+00 3.88 -7.211986186e-01 -1.954060538e+00 -2.456619133e+00 3.90 -6.974744715e-01 -1.766968122e+00 -2.406123133e+00 3.92 -6.743931943e-01 -1.719713150e+00 -2.356387659e+00 3.94 -6.519383008e-01 -1.672883579e+00 -2.307416590e+00 3.96 -6.301770557e-01 -1.626499723e+00 -2.259212670e+00 3.98 -6.117692326e-01 -1.580584772e+00 -2.211777580e+00 4.00 -6.097764780e-01 -1.535164922e+00 -2.165112015e+00 4.02 -4.470912953e-01 -1.490269428e+00 -2.119215752e+00 4.04 -3.914605510e-01 -1.445930581e+00 -2.074087713e+00 4.06 -3.830956898e-01 -1.402183583e+00 -2.029726032e+00 4.08 -3.748862833e-01 -1.359066333e+00 -1.986128108e+00 4.10 -3.668310330e-01 -1.316619094e+00 -1.943290663e+00 4.12 -3.589285707e-01 -1.274884058e+00 -1.901209792e+00 4.14 -3.511774638e-01 -1.233904795e+00 -1.859881013e+00 4.16 -3.435762207e-01 -1.193725604e+00 -1.819299314e+00 4.18 -3.361232962e-01 -1.154390771e+00 -1.779459194e+00 4.20 -3.288170963e-01 -1.115943758e+00 -1.740354706e+00 4.22 -3.216559827e-01 -1.078426340e+00 -1.701979492e+00 4.24 -3.146382774e-01 -1.041877725e+00 -1.664326827e+00 4.26 -3.077622670e-01 -1.006333678e+00 -1.627389642e+00 4.28 -3.010262060e-01 -9.718256946e-01 -1.591160566e+00 4.30 -2.944283215e-01 -9.383802465e-01 -1.555631952e+00 4.32 -2.879668157e-01 -9.060181335e-01 -1.520795903e+00 4.34 -2.816398701e-01 -8.747539710e-01 -1.486644304e+00 4.36 -2.754456480e-01 -8.445958311e-01 -1.453168843e+00 4.38 -2.693822979e-01 -8.155450529e-01 -1.420361035e+00 4.40 -2.634479560e-01 -7.875962294e-01 -1.388212246e+00 4.42 -2.569943473e-01 -7.592572373e-01 -1.354494095e+00 4.44 -2.419177706e-01 -7.121582210e-01 -1.290887426e+00 4.46 -1.979998012e-01 -5.979963309e-01 -1.115776864e+00 4.48 -1.034737950e-01 -3.417107496e-01 -6.712062553e-01 4.50 -1.957751235e-22 -7.140212340e-22 -6.347042803e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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