# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--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 2.909826414e+02 nan nan 0.92 2.715361667e+02 nan nan 0.94 2.533059605e+02 nan nan 0.96 2.362187218e+02 nan nan 0.98 2.202054535e+02 2.837194578e+02 nan 1.00 2.052012147e+02 2.660598558e+02 nan 1.02 1.911448863e+02 2.494300774e+02 2.656892948e+02 1.04 1.779789507e+02 2.337721657e+02 2.497757106e+02 1.06 1.656492841e+02 2.190313420e+02 2.347474578e+02 1.08 1.541049599e+02 2.051558353e+02 2.205573159e+02 1.10 1.432980642e+02 1.920967209e+02 2.071605046e+02 1.12 1.331835209e+02 1.798077672e+02 1.945145608e+02 1.14 1.237189281e+02 1.682452910e+02 1.825792228e+02 1.16 1.148644023e+02 1.573680199e+02 1.713163182e+02 1.18 1.065824325e+02 1.471369624e+02 1.606896588e+02 1.20 9.883774258e+01 1.375152847e+02 1.506649406e+02 1.22 9.159716092e+01 1.284681938e+02 1.412096477e+02 1.24 8.482949821e+01 1.199628274e+02 1.322929622e+02 1.26 7.850543175e+01 1.119681489e+02 1.238856779e+02 1.28 7.259739661e+01 1.044548486e+02 1.159601181e+02 1.30 6.707948290e+01 9.739524959e+01 1.084900581e+02 1.32 6.192733905e+01 9.076321928e+01 1.014506512e+02 1.34 5.711808050e+01 8.453408502e+01 9.481835803e+01 1.36 5.263020370e+01 7.868455467e+01 8.857088011e+01 1.38 4.844350507e+01 7.319264112e+01 8.268709625e+01 1.40 4.453900456e+01 6.803759101e+01 7.714700216e+01 1.42 4.089887363e+01 6.319981725e+01 7.193165329e+01 1.44 3.750636739e+01 5.866083503e+01 6.702311024e+01 1.46 3.434576062e+01 5.440320141e+01 6.240438710e+01 1.48 3.140228753e+01 5.041045808e+01 5.805940238e+01 1.50 2.866208492e+01 4.666707714e+01 5.397293221e+01 1.52 2.611213870e+01 4.315840997e+01 5.013056615e+01 1.54 2.374023346e+01 3.987063865e+01 4.651866504e+01 1.56 2.153490495e+01 3.679073011e+01 4.312432099e+01 1.58 1.948539541e+01 3.390639278e+01 3.993531952e+01 1.60 1.758161134e+01 3.120603546e+01 3.694010342e+01 1.62 1.581408382e+01 2.867872857e+01 3.412773854e+01 1.64 1.417393118e+01 2.631416738e+01 3.148788138e+01 1.66 1.265282372e+01 2.410263728e+01 2.901074815e+01 1.68 1.124295059e+01 2.203498092e+01 2.668708552e+01 1.70 9.936988559e+00 2.010256719e+01 2.450814287e+01 1.72 8.728072640e+00 1.829726178e+01 2.246564584e+01 1.74 7.609768395e+00 1.661139947e+01 2.055177136e+01 1.76 6.576045907e+00 1.503775783e+01 1.875912386e+01 1.78 5.621255245e+00 1.356953240e+01 1.708071271e+01 1.80 4.740103405e+00 1.220031325e+01 1.550993087e+01 1.82 3.927632582e+00 1.092406278e+01 1.404053458e+01 1.84 3.179199739e+00 9.735094737e+00 1.266662406e+01 1.86 2.490457386e+00 8.628054440e+00 1.138262534e+01 1.88 1.857335479e+00 7.597900016e+00 1.018327285e+01 1.90 1.276024418e+00 6.639884728e+00 9.063593023e+00 1.92 7.429590278e-01 5.749540254e+00 8.018888721e+00 1.94 2.548035166e-01 4.922660869e+00 7.044724423e+00 1.96 -1.915626894e-01 4.155288553e+00 6.136912251e+00 1.98 -5.990582511e-01 3.443698864e+00 5.291498657e+00 2.00 -9.704124376e-01 2.784387631e+00 4.504751825e+00 2.02 -1.308176885e+00 2.174058381e+00 3.773149754e+00 2.04 -1.614736663e+00 1.609610446e+00 3.093368909e+00 2.06 -1.892320663e+00 1.088127752e+00 2.462273505e+00 2.08 -2.143011370e+00 6.068682286e-01 1.876905348e+00 2.10 -2.368754043e+00 1.632537924e-01 1.334474176e+00 2.12 -2.571365333e+00 -2.451390865e-01 8.323485467e-01 2.14 -2.752541388e+00 -6.205883011e-01 3.680471830e-01 2.16 -2.913865465e+00 -9.652345331e-01 -6.076923661e-02 2.18 -3.056815070e+00 -1.281089185e+00 -4.563058239e-01 2.20 -3.182768674e+00 -1.570041886e+00 -8.206408476e-01 2.22 -3.293012014e+00 -1.833867570e+00 -1.155732702e+00 2.24 -3.388744002e+00 -2.074233142e+00 -1.463426489e+00 2.26 -3.471082289e+00 -2.292703791e+00 -1.745460283e+00 2.28 -3.541068464e+00 -2.490748927e+00 -2.003471037e+00 2.30 -3.599672953e+00 -2.669747787e+00 -2.239000180e+00 2.32 -3.647799603e+00 -2.830994734e+00 -2.453498926e+00 2.34 -3.686289988e+00 -2.975704234e+00 -2.648333288e+00 2.36 -3.715927444e+00 -3.105015570e+00 -2.824788827e+00 2.38 -3.737440859e+00 -3.219997278e+00 -2.984075153e+00 2.40 -3.751508222e+00 -3.321651327e+00 -3.127330167e+00 2.42 -3.758759952e+00 -3.410917067e+00 -3.255624098e+00 2.44 -3.759782016e+00 -3.488674950e+00 -3.369963305e+00 2.46 -3.755118857e+00 -3.555750029e+00 -3.471293875e+00 2.48 -3.745276135e+00 -3.612915268e+00 -3.560505037e+00 2.50 -3.730723291e+00 -3.660894655e+00 -3.638432380e+00 2.52 -3.711895956e+00 -3.700366134e+00 -3.705860899e+00 2.54 -3.689198203e+00 -3.731964373e+00 -3.763527881e+00 2.56 -3.663004657e+00 -3.756283368e+00 -3.812125623e+00 2.58 -3.633662468e+00 -3.773878894e+00 -3.852304011e+00 2.60 -3.601493167e+00 -3.785270822e+00 -3.884672952e+00 2.62 -3.566794389e+00 -3.790945291e+00 -3.909804675e+00 2.64 -3.529841498e+00 -3.791356762e+00 -3.928235903e+00 2.66 -3.490889099e+00 -3.786929945e+00 -3.940469910e+00 2.68 -3.450172460e+00 -3.778061619e+00 -3.946978460e+00 2.70 -3.407908832e+00 -3.765122341e+00 -3.948203638e+00 2.72 -3.364298694e+00 -3.748458059e+00 -3.944559584e+00 2.74 -3.319526908e+00 -3.728391624e+00 -3.936434128e+00 2.76 -3.273763806e+00 -3.705224219e+00 -3.924190331e+00 2.78 -3.227166199e+00 -3.679236700e+00 -3.908167948e+00 2.80 -3.179878323e+00 -3.650690858e+00 -3.888684797e+00 2.82 -3.132032726e+00 -3.619830609e+00 -3.866038063e+00 2.84 -3.083751087e+00 -3.586883107e+00 -3.840505524e+00 2.86 -3.035144993e+00 -3.552059796e+00 -3.812346705e+00 2.88 -2.986316652e+00 -3.515557401e+00 -3.781803970e+00 2.90 -2.937359569e+00 -3.477558851e+00 -3.749103553e+00 2.92 -2.888359169e+00 -3.438234155e+00 -3.714456526e+00 2.94 -2.839393381e+00 -3.397741222e+00 -3.678059721e+00 2.96 -2.790533185e+00 -3.356226630e+00 -3.640096586e+00 2.98 -2.741843117e+00 -3.313826354e+00 -3.600738003e+00 3.00 -2.693381745e+00 -3.270666444e+00 -3.560143055e+00 3.02 -2.645202107e+00 -3.226863663e+00 -3.518459751e+00 3.04 -2.597352126e+00 -3.182526091e+00 -3.475825704e+00 3.06 -2.549874989e+00 -3.137753686e+00 -3.432368776e+00 3.08 -2.502809503e+00 -3.092638806e+00 -3.388207679e+00 3.10 -2.456190431e+00 -3.047266725e+00 -3.343452553e+00 3.12 -2.410048798e+00 -3.001716080e+00 -3.298205493e+00 3.14 -2.364412175e+00 -2.956059318e+00 -3.252561059e+00 3.16 -2.319304952e+00 -2.910363105e+00 -3.206606753e+00 3.18 -2.274748584e+00 -2.864688708e+00 -3.160423462e+00 3.20 -2.230761818e+00 -2.819092360e+00 -3.114085884e+00 3.22 -2.187360914e+00 -2.773625597e+00 -3.067662920e+00 3.24 -2.144559840e+00 -2.728335572e+00 -3.021218051e+00 3.26 -2.102370455e+00 -2.683265359e+00 -2.974809684e+00 3.28 -2.060802686e+00 -2.638454228e+00 -2.928491486e+00 3.30 -2.019864684e+00 -2.593937904e+00 -2.882312690e+00 3.32 -1.979562973e+00 -2.549748817e+00 -2.836318391e+00 3.34 -1.939902585e+00 -2.505916327e+00 -2.790549813e+00 3.36 -1.900887187e+00 -2.462466940e+00 -2.745044573e+00 3.38 -1.862519202e+00 -2.419424508e+00 -2.699836918e+00 3.40 -1.824799915e+00 -2.376810419e+00 -2.654957955e+00 3.42 -1.787729573e+00 -2.334643770e+00 -2.610435859e+00 3.44 -1.751307481e+00 -2.292941535e+00 -2.566296080e+00 3.46 -1.715532085e+00 -2.251718714e+00 -2.522561523e+00 3.48 -1.680401055e+00 -2.210988481e+00 -2.479262814e+00 3.50 -1.645911356e+00 -2.170762319e+00 -2.436661566e+00 3.52 -1.612059318e+00 -2.131050139e+00 -2.395330493e+00 3.54 -1.578840696e+00 -2.091860407e+00 -2.354212779e+00 3.56 -1.546250732e+00 -2.053200245e+00 -2.312703861e+00 3.58 -1.514284204e+00 -2.015075540e+00 -2.271695593e+00 3.60 -1.482935478e+00 -1.977491033e+00 -2.231197374e+00 3.62 -1.452198552e+00 -1.940450415e+00 -2.191217202e+00 3.64 -1.422067098e+00 -1.903956405e+00 -2.151761772e+00 3.66 -1.392534499e+00 -1.868010830e+00 -2.112836580e+00 3.68 -1.363593889e+00 -1.832614695e+00 -2.074446009e+00 3.70 -1.335238177e+00 -1.797768253e+00 -2.036593420e+00 3.72 -1.307460084e+00 -1.763471068e+00 -1.999281226e+00 3.74 -1.280252167e+00 -1.729722069e+00 -1.962510972e+00 3.76 -1.253606844e+00 -1.696519608e+00 -1.926283402e+00 3.78 -1.227516416e+00 -1.663861513e+00 -1.890598523e+00 3.80 -1.201973090e+00 -1.631745127e+00 -1.855455671e+00 3.82 -1.176968996e+00 -1.600167360e+00 -1.820853560e+00 3.84 -1.152496203e+00 -1.569124725e+00 -1.786790341e+00 3.86 -1.128546740e+00 -1.538613377e+00 -1.753263650e+00 3.88 -1.105112603e+00 -1.508629148e+00 -1.720270651e+00 3.90 -1.082185774e+00 -1.479167579e+00 -1.687808084e+00 3.92 -1.059758230e+00 -1.450223950e+00 -1.655872299e+00 3.94 -1.037821953e+00 -1.421793310e+00 -1.624459297e+00 3.96 -1.016368941e+00 -1.393870499e+00 -1.593564763e+00 3.98 -9.953912158e-01 -1.366450176e+00 -1.563184100e+00 4.00 -9.748808315e-01 -1.339526837e+00 -1.533312455e+00 4.02 -9.547832514e-01 -1.313094839e+00 -1.503944749e+00 4.04 -9.353665063e-01 -1.287148418e+00 -1.475075703e+00 4.06 -9.325527345e-01 -1.261681705e+00 -1.446699861e+00 4.08 -9.670153644e-01 -1.236688742e+00 -1.418811610e+00 4.10 -9.515899827e-01 -1.212163498e+00 -1.391405204e+00 4.12 -9.358370029e-01 -1.188099884e+00 -1.364474782e+00 4.14 -9.203428602e-01 -1.164491762e+00 -1.338014381e+00 4.16 -9.051012153e-01 -1.141332958e+00 -1.312017959e+00 4.18 -8.901059105e-01 -1.118617275e+00 -1.286479405e+00 4.20 -8.753509717e-01 -1.096338496e+00 -1.261392553e+00 4.22 -8.608306104e-01 -1.074490403e+00 -1.236751196e+00 4.24 -8.465392253e-01 -1.053066774e+00 -1.212549096e+00 4.26 -8.324714031e-01 -1.032058030e+00 -1.188779999e+00 4.28 -8.186219186e-01 -1.011335030e+00 -1.165437636e+00 4.30 -8.049857355e-01 -9.890217470e-01 -1.142515742e+00 4.32 -7.915580051e-01 -9.576141947e-01 -1.120008056e+00 4.34 -7.783340661e-01 -9.334849107e-01 -1.097908333e+00 4.36 -7.653094428e-01 -9.153818927e-01 -1.076210349e+00 4.38 -7.524798433e-01 -8.976521314e-01 -1.054907908e+00 4.40 -7.392976822e-01 -8.802894948e-01 -1.033994847e+00 4.42 -7.154272907e-01 -8.632879045e-01 -1.013465039e+00 4.44 -6.371340579e-01 -8.466413378e-01 -9.933124044e-01 4.46 -3.908444261e-01 -8.303438292e-01 -9.735309059e-01 4.48 -2.792017515e-01 -8.143894725e-01 -9.541145588e-01 4.50 -2.735485807e-01 -7.987724214e-01 -9.350574318e-01 4.52 -2.680086728e-01 -7.834868912e-01 -9.163536501e-01 4.54 -2.625797717e-01 -7.685271586e-01 -8.979973982e-01 4.56 -2.572596632e-01 -7.538875634e-01 -8.799829224e-01 4.58 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-6.072730997e-01 4.94 -1.677291078e-01 -5.157819620e-01 -5.835973088e-01 4.96 -1.390498076e-01 -4.487928725e-01 -5.179065407e-01 4.98 -7.495579560e-02 -2.719405980e-01 -3.290796485e-01 5.00 -9.347525443e-23 -3.927069961e-22 -4.113788948e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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