# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Purja-Pun-G-P-Mishin-Y--Ni-Al # implementation = 2009--Purja-Pun-G-P--Ni-Al--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 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 1.126976752e+03 nan nan 0.98 9.956405988e+02 nan nan 1.00 8.772899364e+02 nan nan 1.02 7.708575395e+02 nan nan 1.04 6.754342783e+02 nan nan 1.06 5.901879931e+02 nan nan 1.08 5.142730183e+02 9.170022261e+02 1.089001405e+03 1.10 4.468433807e+02 8.135416272e+02 9.742479335e+02 1.12 3.871632371e+02 7.202356720e+02 8.696244313e+02 1.14 3.345480200e+02 6.363348949e+02 7.745117106e+02 1.16 2.883315622e+02 5.610623437e+02 6.882982484e+02 1.18 2.478836412e+02 4.936983278e+02 6.103620788e+02 1.20 2.126266049e+02 4.336095123e+02 5.400665573e+02 1.22 1.820253074e+02 3.801550201e+02 4.768114169e+02 1.24 1.555596339e+02 3.326937725e+02 4.200222833e+02 1.26 1.327420770e+02 2.906680652e+02 3.691504703e+02 1.28 1.131623693e+02 2.535726960e+02 3.237113682e+02 1.30 9.646292392e+01 2.209071107e+02 2.832720586e+02 1.32 8.228218205e+01 1.922039672e+02 2.474076028e+02 1.34 7.028396747e+01 1.670770480e+02 2.157124031e+02 1.36 6.018238235e+01 1.451972349e+02 1.878120469e+02 1.38 5.170549878e+01 1.262304460e+02 1.633513886e+02 1.40 4.459128637e+01 1.098324829e+02 1.419637993e+02 1.42 3.862150014e+01 9.567570630e+01 1.232940347e+02 1.44 3.362141323e+01 8.346164546e+01 1.070424700e+02 1.46 2.942880614e+01 7.292369003e+01 9.295205439e+01 1.48 2.588368357e+01 6.381771919e+01 8.077894493e+01 1.50 2.285195529e+01 5.593085272e+01 7.028636039e+01 1.52 2.023369266e+01 4.909089467e+01 6.126093286e+01 1.54 1.796916421e+01 4.316390098e+01 5.352783109e+01 1.56 1.598876164e+01 3.803486906e+01 4.692993278e+01 1.58 1.422088427e+01 3.358952018e+01 4.130977903e+01 1.60 1.261901563e+01 2.971351028e+01 3.651294647e+01 1.62 1.115639926e+01 2.630808642e+01 3.240487059e+01 1.64 9.817824406e+00 2.329806942e+01 2.887580884e+01 1.66 8.590713076e+00 2.063687267e+01 2.583218536e+01 1.68 7.462882241e+00 1.829096032e+01 2.318278298e+01 1.70 6.424850249e+00 1.622401610e+01 2.085145993e+01 1.72 5.471714881e+00 1.440012580e+01 1.880419744e+01 1.74 4.601141339e+00 1.278976546e+01 1.699004005e+01 1.76 3.809283152e+00 1.136185354e+01 1.536009933e+01 1.78 3.088464011e+00 1.008216521e+01 1.387738954e+01 1.80 2.428281496e+00 8.919850854e+00 1.251235592e+01 1.82 1.819209739e+00 7.854548861e+00 1.124364705e+01 1.84 1.254555503e+00 6.875674768e+00 1.005789790e+01 1.86 7.304416725e-01 5.975282055e+00 8.947801492e+00 1.88 2.451467928e-01 5.145823282e+00 7.910218717e+00 1.90 -2.017967282e-01 4.379942927e+00 6.942233738e+00 1.92 -6.100526513e-01 3.670887745e+00 6.040025061e+00 1.94 -9.785870876e-01 3.013503714e+00 5.201608006e+00 1.96 -1.307433913e+00 2.404479125e+00 4.427360970e+00 1.98 -1.599460276e+00 1.841678994e+00 3.718664528e+00 2.00 -1.861062495e+00 1.322442507e+00 3.075561929e+00 2.02 -2.099661952e+00 8.434080708e-01 2.493757835e+00 2.04 -2.320671410e+00 4.015917283e-01 1.963440860e+00 2.06 -2.525470805e+00 -4.769973626e-03 1.472469427e+00 2.08 -2.712931415e+00 -3.769579447e-01 1.012645057e+00 2.10 -2.881565771e+00 -7.167368367e-01 5.809414279e-01 2.12 -3.031321786e+00 -1.027389156e+00 1.763987915e-01 2.14 -3.163288583e+00 -1.313319767e+00 -2.023814365e-01 2.16 -3.278624720e+00 -1.578851849e+00 -5.571565214e-01 2.18 -3.378791544e+00 -1.827199436e+00 -8.890594281e-01 2.20 -3.465467345e+00 -2.059717325e+00 -1.198317695e+00 2.22 -3.540469105e+00 -2.276486050e+00 -1.484497852e+00 2.24 -3.605505851e+00 -2.477210557e+00 -1.747190706e+00 2.26 -3.661721845e+00 -2.661855941e+00 -1.986827616e+00 2.28 -3.709427745e+00 -2.830608220e+00 -2.204912948e+00 2.30 -3.748558068e+00 -2.983281437e+00 -2.403475649e+00 2.32 -3.779047695e+00 -3.119797589e+00 -2.584225433e+00 2.34 -3.801597684e+00 -3.240696106e+00 -2.748187230e+00 2.36 -3.817721170e+00 -3.346849112e+00 -2.895645078e+00 2.38 -3.829033003e+00 -3.439302707e+00 -3.027108790e+00 2.40 -3.836210682e+00 -3.519132141e+00 -3.143901269e+00 2.42 -3.838809936e+00 -3.587534602e+00 -3.248171783e+00 2.44 -3.836100973e+00 -3.645823619e+00 -3.342415767e+00 2.46 -3.827567936e+00 -3.695069880e+00 -3.428397311e+00 2.48 -3.813007570e+00 -3.736159442e+00 -3.506943125e+00 2.50 -3.792535292e+00 -3.769631090e+00 -3.578299911e+00 2.52 -3.766399916e+00 -3.795870045e+00 -3.642397330e+00 2.54 -3.735028708e+00 -3.815240703e+00 -3.699069323e+00 2.56 -3.698991788e+00 -3.828087177e+00 -3.748393836e+00 2.58 -3.658952842e+00 -3.834770568e+00 -3.790478120e+00 2.60 -3.615618141e+00 -3.835714122e+00 -3.825378770e+00 2.62 -3.569658246e+00 -3.831366781e+00 -3.853103035e+00 2.64 -3.521563950e+00 -3.822102698e+00 -3.873540324e+00 2.66 -3.471696036e+00 -3.808322642e+00 -3.886627556e+00 2.68 -3.420445164e+00 -3.790603114e+00 -3.892596424e+00 2.70 -3.368262380e+00 -3.769552389e+00 -3.892036231e+00 2.72 -3.315658327e+00 -3.745659858e+00 -3.885838728e+00 2.74 -3.263138803e+00 -3.719136423e+00 -3.874986183e+00 2.76 -3.211154136e+00 -3.689951975e+00 -3.860301581e+00 2.78 -3.160055981e+00 -3.658229761e+00 -3.842437797e+00 2.80 -3.110054009e+00 -3.624529819e+00 -3.821903882e+00 2.82 -3.061158901e+00 -3.589833347e+00 -3.799070277e+00 2.84 -3.013271835e+00 -3.555155002e+00 -3.774146318e+00 2.86 -2.966244998e+00 -3.521135422e+00 -3.747336332e+00 2.88 -2.919877006e+00 -3.487819652e+00 -3.718818143e+00 2.90 -2.873925288e+00 -3.454837791e+00 -3.688697282e+00 2.92 -2.828159852e+00 -3.421692731e+00 -3.656996067e+00 2.94 -2.782459171e+00 -3.387956068e+00 -3.623673974e+00 2.96 -2.736919275e+00 -3.353377751e+00 -3.588663979e+00 2.98 -2.691892843e+00 -3.317905744e+00 -3.551906371e+00 3.00 -2.647923190e+00 -3.281581711e+00 -3.513373737e+00 3.02 -2.605578922e+00 -3.244426267e+00 -3.473070909e+00 3.04 -2.565239716e+00 -3.206394771e+00 -3.430987464e+00 3.06 -2.526928740e+00 -3.167394081e+00 -3.387237852e+00 3.08 -2.490415682e+00 -3.127324630e+00 -3.342198666e+00 3.10 -2.455268417e+00 -3.086136866e+00 -3.296547322e+00 3.12 -2.420698386e+00 -3.043883363e+00 -3.251144616e+00 3.14 -2.385934134e+00 -3.000744468e+00 -3.206769876e+00 3.16 -2.350414395e+00 -2.957002515e+00 -3.163845992e+00 3.18 -2.313794023e+00 -2.913001654e+00 -3.122378483e+00 3.20 -2.275912477e+00 -2.869088930e+00 -3.082058599e+00 3.22 -2.236755296e+00 -2.825515400e+00 -3.042434590e+00 3.24 -2.196409739e+00 -2.782401100e+00 -3.003036930e+00 3.26 -2.155011003e+00 -2.739811789e+00 -2.963499377e+00 3.28 -2.112703385e+00 -2.697794562e+00 -2.923601652e+00 3.30 -2.069656494e+00 -2.656389225e+00 -2.883253845e+00 3.32 -2.026034093e+00 -2.615648913e+00 -2.842410678e+00 3.34 -1.981965737e+00 -2.575606174e+00 -2.801044811e+00 3.36 -1.937552529e+00 -2.536258282e+00 -2.759165660e+00 3.38 -1.892884199e+00 -2.497527866e+00 -2.716811358e+00 3.40 -1.848068456e+00 -2.459171610e+00 -2.674050414e+00 3.42 -1.803218465e+00 -2.420943292e+00 -2.630980361e+00 3.44 -1.758447512e+00 -2.382624625e+00 -2.587719861e+00 3.46 -1.713865945e+00 -2.343949089e+00 -2.544392518e+00 3.48 -1.669581214e+00 -2.304683115e+00 -2.501121223e+00 3.50 -1.625704554e+00 -2.264679239e+00 -2.457977539e+00 3.52 -1.582363989e+00 -2.223855652e+00 -2.414826458e+00 3.54 -1.539659837e+00 -2.182150190e+00 -2.371518602e+00 3.56 -1.497673690e+00 -2.139538536e+00 -2.327941304e+00 3.58 -1.456473988e+00 -2.096044957e+00 -2.284015269e+00 3.60 -1.416116162e+00 -2.051746638e+00 -2.239693507e+00 3.62 -1.376643002e+00 -2.006778299e+00 -2.194971642e+00 3.64 -1.338085625e+00 -1.961318576e+00 -2.149882024e+00 3.66 -1.300465249e+00 -1.915572936e+00 -2.104505140e+00 3.68 -1.263794006e+00 -1.869756774e+00 -2.058965457e+00 3.70 -1.228075320e+00 -1.824079491e+00 -2.013403520e+00 3.72 -1.193300758e+00 -1.778731629e+00 -1.967943858e+00 3.74 -1.159439826e+00 -1.733852291e+00 -1.922664734e+00 3.76 -1.126450937e+00 -1.689547283e+00 -1.877639626e+00 3.78 -1.094285396e+00 -1.645902132e+00 -1.832947742e+00 3.80 -1.062892842e+00 -1.602987038e+00 -1.788670768e+00 3.82 -1.032225940e+00 -1.560860830e+00 -1.744889954e+00 3.84 -1.002249836e+00 -1.519573011e+00 -1.701683186e+00 3.86 -9.729582083e-01 -1.479163102e+00 -1.659120527e+00 3.88 -9.443486254e-01 -1.439669517e+00 -1.617263708e+00 3.90 -9.164155293e-01 -1.401129139e+00 -1.576165559e+00 3.92 -8.891505359e-01 -1.363568399e+00 -1.535868668e+00 3.94 -8.625427333e-01 -1.327002411e+00 -1.496404619e+00 3.96 -8.365789707e-01 -1.291435000e+00 -1.457793718e+00 3.98 -8.112441323e-01 -1.256860154e+00 -1.420045221e+00 4.00 -7.865213965e-01 -1.223263327e+00 -1.383158057e+00 4.02 -7.623942602e-01 -1.190626959e+00 -1.347129148e+00 4.04 -7.388521107e-01 -1.158945162e+00 -1.311976393e+00 4.06 -7.158846637e-01 -1.128209945e+00 -1.277719310e+00 4.08 -6.934787370e-01 -1.098410923e+00 -1.244374513e+00 4.10 -6.716228502e-01 -1.069535800e+00 -1.211957564e+00 4.12 -6.503232734e-01 -1.041560860e+00 -1.180483389e+00 4.14 -6.295929146e-01 -1.014455843e+00 -1.149965197e+00 4.16 -6.094448790e-01 -9.881850653e-01 -1.120411630e+00 4.18 -5.898924942e-01 -9.627077708e-01 -1.091822341e+00 4.20 -5.709493408e-01 -9.379784594e-01 -1.064182865e+00 4.22 -5.526287569e-01 -9.139471741e-01 -1.037460145e+00 4.24 -5.349349163e-01 -8.905610351e-01 -1.011602028e+00 4.26 -5.178617786e-01 -8.677678498e-01 -9.865427566e-01 4.28 -5.013887462e-01 -8.455203925e-01 -9.622118180e-01 4.30 -4.854938363e-01 -8.237978534e-01 -9.385697836e-01 4.32 -4.701563615e-01 -8.025845489e-01 -9.155828378e-01 4.34 -4.553549509e-01 -7.818630065e-01 -8.932166910e-01 4.36 -4.410674524e-01 -7.616214559e-01 -8.714394396e-01 4.38 -4.272708007e-01 -7.418539116e-01 -8.502230870e-01 4.40 -4.139408512e-01 -7.225520766e-01 -8.295439195e-01 4.42 -4.010521685e-01 -7.037045111e-01 -8.093821113e-01 4.44 -3.885777604e-01 -6.852962107e-01 -7.897204586e-01 4.46 -3.764887461e-01 -6.673083503e-01 -7.705439893e-01 4.48 -3.647540662e-01 -6.497183933e-01 -7.518413759e-01 4.50 -3.533446362e-01 -6.325008111e-01 -7.336030753e-01 4.52 -3.422344827e-01 -6.156275587e-01 -7.158192584e-01 4.54 -3.313944879e-01 -5.990645478e-01 -6.984793908e-01 4.56 -3.207915006e-01 -5.827792442e-01 -6.815713169e-01 4.58 -3.103880529e-01 -5.667492008e-01 -6.650824159e-01 4.60 -3.001424738e-01 -5.509669914e-01 -6.489999329e-01 4.62 -2.900096809e-01 -5.354432079e-01 -6.333110381e-01 4.64 -2.799430144e-01 -5.202059537e-01 -6.180028940e-01 4.66 -2.698974032e-01 -5.052958485e-01 -6.030627047e-01 4.68 -2.598343002e-01 -4.907570804e-01 -5.884777730e-01 4.70 -2.497292186e-01 -4.766282366e-01 -5.742376161e-01 4.72 -2.395821486e-01 -4.629384042e-01 -5.603415321e-01 4.74 -2.294238863e-01 -4.496930403e-01 -5.467843777e-01 4.76 -2.193206349e-01 -4.368742900e-01 -5.335562601e-01 4.78 -2.093736629e-01 -4.244484423e-01 -5.206468348e-01 4.80 -1.997108518e-01 -4.123725230e-01 -5.080453734e-01 4.82 -1.904700136e-01 -4.006007571e-01 -4.957407604e-01 4.84 -1.817768813e-01 -3.890896591e-01 -4.837214850e-01 4.86 -1.737233673e-01 -3.778014425e-01 -4.719756172e-01 4.88 -1.663522116e-01 -3.667059966e-01 -4.604907657e-01 4.90 -1.596520408e-01 -3.557819497e-01 -4.492540098e-01 4.92 -1.535629647e-01 -3.450172904e-01 -4.382518065e-01 4.94 -1.479897034e-01 -3.344081230e-01 -4.274698624e-01 4.96 -1.428178015e-01 -3.239551410e-01 -4.168929656e-01 4.98 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