# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = Ni3Pd # 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 2024-11-27 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 1.310359163e+03 nan nan 0.90 1.182719251e+03 nan nan 0.92 1.067961317e+03 nan nan 0.94 9.643964021e+02 nan nan 0.96 8.706273240e+02 nan nan 0.98 7.855824957e+02 1.188351585e+03 1.345638587e+03 1.00 7.084350198e+02 1.080900477e+03 1.226664180e+03 1.02 6.384358499e+02 9.832406774e+02 1.118799069e+03 1.04 5.749115858e+02 8.944654103e+02 1.020720802e+03 1.06 5.172445581e+02 8.137244583e+02 9.313587674e+02 1.08 4.648976487e+02 7.401677463e+02 8.498383827e+02 1.10 4.173916917e+02 6.730071323e+02 7.753847188e+02 1.12 3.742646609e+02 6.116089678e+02 7.073038482e+02 1.14 3.350905393e+02 5.554753980e+02 6.450049413e+02 1.16 2.995277794e+02 5.041151380e+02 5.879862701e+02 1.18 2.672672566e+02 4.570699052e+02 5.358117358e+02 1.20 2.382073821e+02 4.139788821e+02 4.880642602e+02 1.22 2.121330687e+02 3.745303059e+02 4.443125437e+02 1.24 1.887380371e+02 3.384229391e+02 4.041167668e+02 1.26 1.677323311e+02 3.053660774e+02 3.671111070e+02 1.28 1.488817939e+02 2.750884259e+02 3.330316036e+02 1.30 1.319985238e+02 2.474017615e+02 3.016987068e+02 1.32 1.169032024e+02 2.222423472e+02 2.729281808e+02 1.34 1.034199891e+02 1.994148494e+02 2.466248038e+02 1.36 9.139339469e+01 1.787291754e+02 2.226607028e+02 1.38 8.069282334e+01 1.600220238e+02 2.008418540e+02 1.40 7.119865436e+01 1.431365541e+02 1.809907813e+02 1.42 6.277326003e+01 1.279315704e+02 1.629388049e+02 1.44 5.527096854e+01 1.142789774e+02 1.465263714e+02 1.46 4.856988986e+01 1.020568972e+02 1.316038564e+02 1.48 4.259296913e+01 9.115111823e+01 1.180436767e+02 1.50 3.728063410e+01 8.142605784e+01 1.057298338e+02 1.52 3.257687305e+01 7.272423452e+01 9.456937944e+01 1.54 2.842025930e+01 6.489480515e+01 8.447460634e+01 1.56 2.475157832e+01 5.783015989e+01 7.535895223e+01 1.58 2.151772378e+01 5.146969080e+01 6.714177045e+01 1.60 1.867180805e+01 4.575908431e+01 5.974870871e+01 1.62 1.616893475e+01 4.064192200e+01 5.311367923e+01 1.64 1.396600284e+01 3.605590194e+01 4.717372517e+01 1.66 1.202224430e+01 3.194248013e+01 4.186921941e+01 1.68 1.029867626e+01 2.825339485e+01 3.714412893e+01 1.70 8.757990292e+00 2.494926269e+01 3.294645432e+01 1.72 7.366846817e+00 2.199243675e+01 2.922332556e+01 1.74 6.104555384e+00 1.934709757e+01 2.591316885e+01 1.76 4.958393172e+00 1.697947292e+01 2.295535883e+01 1.78 3.917506685e+00 1.485764303e+01 2.029291901e+01 1.80 2.973246872e+00 1.295160386e+01 1.788558914e+01 1.82 2.119699993e+00 1.123271922e+01 1.570649177e+01 1.84 1.351528293e+00 9.675373355e+00 1.373513572e+01 1.86 6.635660487e-01 8.259091725e+00 1.195413699e+01 1.88 4.978633013e-02 6.966522512e+00 1.034288504e+01 1.90 -4.959471848e-01 5.782514309e+00 8.881272393e+00 1.92 -9.788618558e-01 4.694769115e+00 7.551493472e+00 1.94 -1.404073227e+00 3.697161459e+00 6.342820090e+00 1.96 -1.776626896e+00 2.785034639e+00 5.247037359e+00 1.98 -2.101583214e+00 1.953683051e+00 4.256074548e+00 2.00 -2.384296366e+00 1.198371173e+00 3.361686130e+00 2.02 -2.630735239e+00 5.144204207e-01 2.555567491e+00 2.04 -2.846858970e+00 -1.031234521e-01 1.828805085e+00 2.06 -3.038054994e+00 -6.593692323e-01 1.171851298e+00 2.08 -3.208203998e+00 -1.159446813e+00 5.752800853e-01 2.10 -3.360745464e+00 -1.608909728e+00 2.976391630e-02 2.12 -3.497976044e+00 -2.012790385e+00 -4.728212805e-01 2.14 -3.620909283e+00 -2.373993925e+00 -9.366286760e-01 2.16 -3.730193336e+00 -2.695367958e+00 -1.364131244e+00 2.18 -3.826404887e+00 -2.979612295e+00 -1.756745048e+00 2.20 -3.910076001e+00 -3.228682158e+00 -2.115700072e+00 2.22 -3.981701087e+00 -3.444173782e+00 -2.442169593e+00 2.24 -4.041804717e+00 -3.628170690e+00 -2.737340201e+00 2.26 -4.090938361e+00 -3.782543999e+00 -3.002523615e+00 2.28 -4.129660823e+00 -3.908793716e+00 -3.239102549e+00 2.30 -4.158542554e+00 -4.009427439e+00 -3.448498128e+00 2.32 -4.177965329e+00 -4.086996552e+00 -3.632092673e+00 2.34 -4.186403184e+00 -4.144024893e+00 -3.791278936e+00 2.36 -4.183454782e+00 -4.183011912e+00 -3.927538883e+00 2.38 -4.170341339e+00 -4.206499710e+00 -4.042337351e+00 2.40 -4.148407428e+00 -4.217031537e+00 -4.137064678e+00 2.42 -4.118931271e+00 -4.216942139e+00 -4.213271492e+00 2.44 -4.083004966e+00 -4.208412723e+00 -4.272542678e+00 2.46 -4.041607247e+00 -4.193598833e+00 -4.316522235e+00 2.48 -3.995703846e+00 -4.174635326e+00 -4.347365554e+00 2.50 -3.946249040e+00 -4.153549461e+00 -4.367404095e+00 2.52 -3.894123346e+00 -4.131789436e+00 -4.378677625e+00 2.54 -3.839941758e+00 -4.109699499e+00 -4.382278177e+00 2.56 -3.784134685e+00 -4.087413539e+00 -4.379053310e+00 2.58 -3.727046216e+00 -4.064996728e+00 -4.369838490e+00 2.60 -3.669041929e+00 -4.042112789e+00 -4.354979687e+00 2.62 -3.610523094e+00 -4.017467834e+00 -4.333421695e+00 2.64 -3.551951741e+00 -3.990723580e+00 -4.305569596e+00 2.66 -3.493781218e+00 -3.961838532e+00 -4.272295185e+00 2.68 -3.436273615e+00 -3.930771314e+00 -4.234461315e+00 2.70 -3.379516880e+00 -3.897533370e+00 -4.192922074e+00 2.72 -3.323585147e+00 -3.862152678e+00 -4.148523056e+00 2.74 -3.268544657e+00 -3.824728081e+00 -4.102116746e+00 2.76 -3.214454128e+00 -3.785298441e+00 -4.054508014e+00 2.78 -3.161380374e+00 -3.743880593e+00 -4.006260199e+00 2.80 -3.109473643e+00 -3.700586251e+00 -3.957522020e+00 2.82 -3.058947472e+00 -3.655694067e+00 -3.908363756e+00 2.84 -3.009892826e+00 -3.609511065e+00 -3.858847789e+00 2.86 -2.962237341e+00 -3.562341713e+00 -3.809030505e+00 2.88 -2.915895668e+00 -3.514504711e+00 -3.758987264e+00 2.90 -2.870781959e+00 -3.466333029e+00 -3.708812211e+00 2.92 -2.826786910e+00 -3.418132655e+00 -3.658597939e+00 2.94 -2.783782906e+00 -3.370127082e+00 -3.608434156e+00 2.96 -2.741641345e+00 -3.322515289e+00 -3.558397279e+00 2.98 -2.700257054e+00 -3.275431574e+00 -3.508466824e+00 3.00 -2.659562932e+00 -3.228967708e+00 -3.458560034e+00 3.02 -2.619494278e+00 -3.183211738e+00 -3.408647147e+00 3.04 -2.579986159e+00 -3.138248637e+00 -3.358760302e+00 3.06 -2.540973421e+00 -3.094160275e+00 -3.308931428e+00 3.08 -2.502390699e+00 -3.051017567e+00 -3.259191028e+00 3.10 -2.464172434e+00 -3.008847138e+00 -3.209647989e+00 3.12 -2.426252879e+00 -2.967659671e+00 -3.160507033e+00 3.14 -2.388566217e+00 -2.927463581e+00 -3.111977726e+00 3.16 -2.351060966e+00 -2.888252777e+00 -3.064250457e+00 3.18 -2.313715070e+00 -2.849929846e+00 -3.017380209e+00 3.20 -2.276516455e+00 -2.812387224e+00 -2.971363619e+00 3.22 -2.239466350e+00 -2.775555509e+00 -2.926211573e+00 3.24 -2.202567537e+00 -2.739362464e+00 -2.881939206e+00 3.26 -2.165822702e+00 -2.703735054e+00 -2.838560722e+00 3.28 -2.129234452e+00 -2.668599975e+00 -2.796089390e+00 3.30 -2.092805325e+00 -2.633883663e+00 -2.754537550e+00 3.32 -2.056534416e+00 -2.599512302e+00 -2.713916613e+00 3.34 -2.020409687e+00 -2.565413095e+00 -2.674237056e+00 3.36 -1.984416815e+00 -2.531525021e+00 -2.635506627e+00 3.38 -1.948541470e+00 -2.497794455e+00 -2.597710065e+00 3.40 -1.912769332e+00 -2.464182248e+00 -2.560816321e+00 3.42 -1.877085987e+00 -2.430660055e+00 -2.524792638e+00 3.44 -1.841476885e+00 -2.397199154e+00 -2.489604551e+00 3.46 -1.805927516e+00 -2.363770585e+00 -2.455216524e+00 3.48 -1.770423445e+00 -2.330345207e+00 -2.421591990e+00 3.50 -1.734950330e+00 -2.296893705e+00 -2.388693317e+00 3.52 -1.699493174e+00 -2.263386593e+00 -2.356481774e+00 3.54 -1.664034043e+00 -2.229794227e+00 -2.324917460e+00 3.56 -1.628554372e+00 -2.196086805e+00 -2.293953657e+00 3.58 -1.593035755e+00 -2.162234380e+00 -2.263530759e+00 3.60 -1.557459955e+00 -2.128206862e+00 -2.233586652e+00 3.62 -1.521808920e+00 -2.093974026e+00 -2.204058128e+00 3.64 -1.486064798e+00 -2.059505513e+00 -2.174880811e+00 3.66 -1.450209948e+00 -2.024770840e+00 -2.145989074e+00 3.68 -1.414226949e+00 -1.989743697e+00 -2.117319208e+00 3.70 -1.378098606e+00 -1.954434896e+00 -2.088826037e+00 3.72 -1.341807928e+00 -1.918870182e+00 -2.060465253e+00 3.74 -1.305338192e+00 -1.883071257e+00 -2.032187498e+00 3.76 -1.268672822e+00 -1.847058565e+00 -2.003943203e+00 3.78 -1.231795520e+00 -1.810852354e+00 -1.975682721e+00 3.80 -1.194697572e+00 -1.774472754e+00 -1.947356331e+00 3.82 -1.157438098e+00 -1.737939769e+00 -1.918914243e+00 3.84 -1.120112210e+00 -1.701273272e+00 -1.890306607e+00 3.86 -1.082816423e+00 -1.664495884e+00 -1.861487845e+00 3.88 -1.045648980e+00 -1.627641622e+00 -1.832429646e+00 3.90 -1.008688185e+00 -1.590747224e+00 -1.803108223e+00 3.92 -9.720016482e-01 -1.553849253e+00 -1.773504233e+00 3.94 -9.356563655e-01 -1.516984074e+00 -1.743602277e+00 3.96 -8.997184937e-01 -1.480187827e+00 -1.713387073e+00 3.98 -8.642529705e-01 -1.443496415e+00 -1.682843314e+00 4.00 -8.293238260e-01 -1.406945448e+00 -1.651955686e+00 4.02 -7.949934681e-01 -1.370570224e+00 -1.620708865e+00 4.04 -7.613203035e-01 -1.334405684e+00 -1.589087532e+00 4.06 -7.283636220e-01 -1.298486347e+00 -1.557076373e+00 4.08 -6.961744006e-01 -1.262846280e+00 -1.524660093e+00 4.10 -6.648057339e-01 -1.227518975e+00 -1.491823425e+00 4.12 -6.342974238e-01 -1.192534700e+00 -1.458551129e+00 4.14 -6.046972797e-01 -1.157913526e+00 -1.424827998e+00 4.16 -5.760243355e-01 -1.123659267e+00 -1.390638905e+00 4.18 -5.483118612e-01 -1.089744430e+00 -1.355968735e+00 4.20 -5.215570580e-01 -1.056136253e+00 -1.320802504e+00 4.22 -4.958011126e-01 -1.022800750e+00 -1.285125240e+00 4.24 -4.711282671e-01 -9.897031021e-01 -1.248922951e+00 4.26 -4.475686353e-01 -9.568289622e-01 -1.212214833e+00 4.28 -4.247332390e-01 -9.241907124e-01 -1.175063078e+00 4.30 -4.025877976e-01 -8.918003187e-01 -1.137532767e+00 4.32 -3.814640086e-01 -8.596663231e-01 -1.099687704e+00 4.34 -3.616141768e-01 -8.277945972e-01 -1.061590926e+00 4.36 -3.432728215e-01 -7.961947198e-01 -1.023305629e+00 4.38 -3.267447056e-01 -7.648814809e-01 -9.848951937e-01 4.40 -3.117983988e-01 -7.338697219e-01 -9.464231805e-01 4.42 -2.976679829e-01 -7.031713796e-01 -9.079533260e-01 4.44 -2.838261312e-01 -6.727952703e-01 -8.695500005e-01 4.46 -2.699117594e-01 -6.427514904e-01 -8.312777552e-01 4.48 -2.556678587e-01 -6.130384201e-01 -7.932006568e-01 4.50 -2.409355756e-01 -5.836659937e-01 -7.553832801e-01 4.52 -2.256658445e-01 -5.546403338e-01 -7.178937634e-01 4.54 -2.098354205e-01 -5.259996604e-01 -6.807925498e-01 4.56 -1.935155758e-01 -4.977713695e-01 -6.441530271e-01 4.58 -1.771212834e-01 -4.696299143e-01 -6.080320616e-01 4.60 -1.609970011e-01 -4.420956967e-01 -5.725100293e-01 4.62 -1.453971767e-01 -4.156320592e-01 -5.376221692e-01 4.64 -1.305016693e-01 -3.911149798e-01 -5.034930424e-01 4.66 -1.164350740e-01 -3.678727114e-01 -4.695523152e-01 4.68 -1.032813516e-01 -3.446606658e-01 -4.367851834e-01 4.70 -9.108520750e-02 -3.204386652e-01 -4.063395581e-01 4.72 -7.985968219e-02 -2.943439270e-01 -3.791739265e-01 4.74 -6.959314803e-02 -2.661569576e-01 -3.527271867e-01 4.76 -6.025348855e-02 -2.368000853e-01 -3.246166463e-01 4.78 -5.179721853e-02 -2.074249285e-01 -2.938766674e-01 4.80 -4.418696861e-02 -1.789566339e-01 -2.604925383e-01 4.82 -3.738166186e-02 -1.523371965e-01 -2.257234432e-01 4.84 -3.133579494e-02 -1.281161128e-01 -1.919115559e-01 4.86 -2.600135128e-02 -1.065365248e-01 -1.605563175e-01 4.88 -2.132923799e-02 -8.763567895e-02 -1.324491176e-01 4.90 -1.727032726e-02 -7.131840175e-02 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