# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Kavousi-S-Novak-B-R-Baskes-M-I-et-al--Ni-Ti # implementation = 2019--Kavousi-S--Ni-Ti--LAMMPS--ipr1 # composition = Ni3Ti # 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 nan nan nan 0.90 2.629916025e+02 nan nan 0.92 2.446723221e+02 nan nan 0.94 2.275397303e+02 nan nan 0.96 2.115196423e+02 nan nan 0.98 1.965424036e+02 2.648789442e+02 nan 1.00 1.825426181e+02 2.479553807e+02 nan 1.02 1.694588933e+02 2.320288419e+02 2.430893574e+02 1.04 1.572335995e+02 2.170432093e+02 2.281986166e+02 1.06 1.458126435e+02 2.029454119e+02 2.141417496e+02 1.08 1.351452559e+02 1.896852662e+02 2.008744345e+02 1.10 1.251837909e+02 1.772153247e+02 1.883546086e+02 1.12 1.158835377e+02 1.654907315e+02 1.765423580e+02 1.14 1.072025433e+02 1.544690860e+02 1.653998120e+02 1.16 9.910144606e+01 1.441103124e+02 1.548910430e+02 1.18 9.154331853e+01 1.343765370e+02 1.449819702e+02 1.20 8.449352019e+01 1.252319713e+02 1.356402689e+02 1.22 7.791955863e+01 1.166428005e+02 1.268352831e+02 1.24 7.179095919e+01 1.085770789e+02 1.185379433e+02 1.26 6.607914225e+01 1.010046299e+02 1.107206872e+02 1.28 6.075730790e+01 9.389695113e+01 1.033573847e+02 1.30 5.580032750e+01 8.722712483e+01 9.642326647e+01 1.32 5.118464179e+01 8.096973268e+01 8.989485591e+01 1.34 4.688816490e+01 7.510077503e+01 8.374990420e+01 1.36 4.289019440e+01 6.959759450e+01 7.796732882e+01 1.38 3.917132648e+01 6.443880332e+01 7.252715463e+01 1.40 3.571337644e+01 5.960421462e+01 6.741045807e+01 1.42 3.249930383e+01 5.507477733e+01 6.259931409e+01 1.44 2.951314212e+01 5.083251435e+01 5.807674538e+01 1.46 2.673993265e+01 4.686046414e+01 5.382667438e+01 1.48 2.416566255e+01 4.314262530e+01 4.983387747e+01 1.50 2.177720637e+01 3.966390399e+01 4.608394136e+01 1.52 1.956227128e+01 3.641006433e+01 4.256322181e+01 1.54 1.750934561e+01 3.336768126e+01 3.925880415e+01 1.56 1.560765041e+01 3.052409594e+01 3.615846583e+01 1.58 1.384709410e+01 2.786737358e+01 3.325064094e+01 1.60 1.221822971e+01 2.538626344e+01 3.052438626e+01 1.62 1.071221486e+01 2.307016098e+01 2.796934913e+01 1.64 9.320774069e+00 2.090907214e+01 2.557573693e+01 1.66 8.036163449e+00 1.889357931e+01 2.333428798e+01 1.68 6.851137496e+00 1.701480940e+01 2.123624396e+01 1.70 5.758917925e+00 1.526440341e+01 1.927332375e+01 1.72 4.753164425e+00 1.363448771e+01 1.743769838e+01 1.74 3.827947182e+00 1.211764695e+01 1.572196755e+01 1.76 2.977721115e+00 1.070689831e+01 1.411913702e+01 1.78 2.197301658e+00 9.395667226e+00 1.262259733e+01 1.80 1.481842075e+00 8.177764405e+00 1.122610357e+01 1.82 8.268121255e-01 7.047364098e+00 9.923756072e+00 1.84 2.279780789e-01 5.998983557e+00 8.709982205e+00 1.86 -3.186160506e-01 5.027463626e+00 7.579519036e+00 1.88 -8.166661163e-01 4.127950358e+00 6.527396848e+00 1.90 -1.269624346e+00 3.295877687e+00 5.548923562e+00 1.92 -1.680714842e+00 2.526951021e+00 4.639669917e+00 1.94 -2.052948108e+00 1.817131738e+00 3.795455392e+00 1.96 -2.389134681e+00 1.162622564e+00 3.012334910e+00 1.98 -2.691897910e+00 5.598537308e-01 2.286586167e+00 2.00 -2.963685945e+00 5.469899540e-03 1.614697634e+00 2.02 -3.206782971e+00 -5.036821571e-01 9.933572060e-01 2.04 -3.423319746e+00 -9.705652300e-01 4.194413919e-01 2.06 -3.615283478e+00 -1.397962673e+00 -1.099949040e-01 2.08 -3.784527083e+00 -1.788488787e+00 -5.977280645e-01 2.10 -3.932777860e+00 -2.144598650e+00 -1.046374970e+00 2.12 -4.061645628e+00 -2.468597362e+00 -1.458401693e+00 2.14 -4.172630344e+00 -2.762648792e+00 -1.836131748e+00 2.16 -4.267129243e+00 -3.028783833e+00 -2.181753932e+00 2.18 -4.346443530e+00 -3.268908181e+00 -2.497329708e+00 2.20 -4.411784646e+00 -3.484809685e+00 -2.784800242e+00 2.22 -4.464280141e+00 -3.678165283e+00 -3.045993049e+00 2.24 -4.504979168e+00 -3.850547524e+00 -3.282628277e+00 2.26 -4.534857636e+00 -4.003430752e+00 -3.496324685e+00 2.28 -4.554823032e+00 -4.138196913e+00 -3.688605282e+00 2.30 -4.565718932e+00 -4.256141039e+00 -3.860902664e+00 2.32 -4.568329232e+00 -4.358476423e+00 -4.014564090e+00 2.34 -4.563382104e+00 -4.446339491e+00 -4.150856257e+00 2.36 -4.551553694e+00 -4.520794397e+00 -4.270969834e+00 2.38 -4.533471596e+00 -4.582837359e+00 -4.376023757e+00 2.40 -4.509718088e+00 -4.633400733e+00 -4.467069276e+00 2.42 -4.480833171e+00 -4.673356865e+00 -4.545093803e+00 2.44 -4.447317406e+00 -4.703521716e+00 -4.611024535e+00 2.46 -4.409634568e+00 -4.724658268e+00 -4.665731888e+00 2.48 -4.368214132e+00 -4.737479748e+00 -4.710032749e+00 2.50 -4.323453597e+00 -4.742652653e+00 -4.744693540e+00 2.52 -4.275720652e+00 -4.740799601e+00 -4.770433120e+00 2.54 -4.225355212e+00 -4.732502018e+00 -4.787925533e+00 2.56 -4.172671315e+00 -4.718302662e+00 -4.797802593e+00 2.58 -4.117958894e+00 -4.698708009e+00 -4.800656340e+00 2.60 -4.061485437e+00 -4.674190486e+00 -4.797041352e+00 2.62 -4.003497534e+00 -4.645190583e+00 -4.787476931e+00 2.64 -3.944222329e+00 -4.612118833e+00 -4.772449168e+00 2.66 -3.883868862e+00 -4.575357678e+00 -4.752412897e+00 2.68 -3.822626832e+00 -4.535263225e+00 -4.727793532e+00 2.70 -3.760653804e+00 -4.492166896e+00 -4.698988809e+00 2.72 -3.698072379e+00 -4.446376979e+00 -4.666370428e+00 2.74 -3.634978557e+00 -4.398180087e+00 -4.630285598e+00 2.76 -3.571452067e+00 -4.347842531e+00 -4.591058506e+00 2.78 -3.507569829e+00 -4.295611610e+00 -4.548991693e+00 2.80 -3.443424141e+00 -4.241716818e+00 -4.504367352e+00 2.82 -3.379147012e+00 -4.186370989e+00 -4.457448565e+00 2.84 -3.314941679e+00 -4.129770540e+00 -4.408480452e+00 2.86 -3.251121789e+00 -4.072091129e+00 -4.357691267e+00 2.88 -3.188157104e+00 -4.013486573e+00 -4.305293428e+00 2.90 -3.126377163e+00 -3.954092403e+00 -4.251484486e+00 2.92 -3.065121649e+00 -3.894030042e+00 -4.196448038e+00 2.94 -3.004374352e+00 -3.833411874e+00 -4.140354594e+00 2.96 -2.944186571e+00 -3.772347732e+00 -4.083362383e+00 2.98 -2.884604148e+00 -3.710953187e+00 -4.025618121e+00 3.00 -2.825667882e+00 -3.649359920e+00 -3.967257732e+00 3.02 -2.767413909e+00 -3.587728239e+00 -3.908407025e+00 3.04 -2.709874068e+00 -3.526261526e+00 -3.849182332e+00 3.06 -2.653076223e+00 -3.465221853e+00 -3.789691110e+00 3.08 -2.597044582e+00 -3.404663156e+00 -3.730032509e+00 3.10 -2.541799978e+00 -3.344374326e+00 -3.670297898e+00 3.12 -2.487360144e+00 -3.284414064e+00 -3.610571374e+00 3.14 -2.433739954e+00 -3.224838002e+00 -3.550930226e+00 3.16 -2.380951660e+00 -3.165696596e+00 -3.491445382e+00 3.18 -2.329005108e+00 -3.107035485e+00 -3.432181823e+00 3.20 -2.277907932e+00 -3.048895834e+00 -3.373198978e+00 3.22 -2.227665744e+00 -2.991314641e+00 -3.314551086e+00 3.24 -2.178282306e+00 -2.934325039e+00 -3.256287547e+00 3.26 -2.129759688e+00 -2.877956572e+00 -3.198453209e+00 3.28 -2.082098418e+00 -2.822235450e+00 -3.141082148e+00 3.30 -2.035297616e+00 -2.767184794e+00 -3.084173270e+00 3.32 -1.989355128e+00 -2.712824860e+00 -3.027686301e+00 3.34 -1.944267637e+00 -2.659173254e+00 -2.971551275e+00 3.36 -1.900030775e+00 -2.606245127e+00 -2.915679440e+00 3.38 -1.856639228e+00 -2.554053357e+00 -2.859976673e+00 3.40 -1.814086823e+00 -2.502608729e+00 -2.804360980e+00 3.42 -1.772366618e+00 -2.451920089e+00 -2.748785883e+00 3.44 -1.731470984e+00 -2.401994497e+00 -2.693271790e+00 3.46 -1.691391674e+00 -2.352837368e+00 -2.637948050e+00 3.48 -1.652119897e+00 -2.304452603e+00 -2.583108859e+00 3.50 -1.613646377e+00 -2.256842709e+00 -2.529285590e+00 3.52 -1.575961411e+00 -2.210008915e+00 -2.477333516e+00 3.54 -1.539054925e+00 -2.163951276e+00 -2.428420627e+00 3.56 -1.502916522e+00 -2.118668775e+00 -2.381178439e+00 3.58 -1.467535529e+00 -2.074159413e+00 -2.334632038e+00 3.60 -1.432901036e+00 -2.030420292e+00 -2.288784791e+00 3.62 -1.399001934e+00 -1.987447702e+00 -2.243638895e+00 3.64 -1.365826956e+00 -1.945237187e+00 -2.199195469e+00 3.66 -1.333364701e+00 -1.903783619e+00 -2.155454644e+00 3.68 -1.301603670e+00 -1.863081263e+00 -2.112415641e+00 3.70 -1.270532290e+00 -1.823123831e+00 -2.070076844e+00 3.72 -1.240138940e+00 -1.783904542e+00 -2.028435878e+00 3.74 -1.210411972e+00 -1.745416172e+00 -1.987489668e+00 3.76 -1.181339738e+00 -1.707651103e+00 -1.947234503e+00 3.78 -1.152914558e+00 -1.670601363e+00 -1.907666092e+00 3.80 -1.125157675e+00 -1.634258670e+00 -1.868779619e+00 3.82 -1.098135723e+00 -1.598614470e+00 -1.830569791e+00 3.84 -1.071960558e+00 -1.563659971e+00 -1.793030884e+00 3.86 -1.046783705e+00 -1.529386177e+00 -1.756156788e+00 3.88 -1.022782532e+00 -1.495783912e+00 -1.719941044e+00 3.90 -1.000134071e+00 -1.462843857e+00 -1.684376884e+00 3.92 -9.789731696e-01 -1.430556567e+00 -1.649457261e+00 3.94 -9.593344022e-01 -1.398912499e+00 -1.615174887e+00 3.96 -9.410832353e-01 -1.367902033e+00 -1.581522259e+00 3.98 -9.238532996e-01 -1.337515489e+00 -1.548491683e+00 4.00 -9.070257582e-01 -1.307742698e+00 -1.516075309e+00 4.02 -8.898146472e-01 -1.278564930e+00 -1.484265145e+00 4.04 -8.715458852e-01 -1.249946631e+00 -1.453053083e+00 4.06 -8.521633983e-01 -1.221840828e+00 -1.422430920e+00 4.08 -8.326186900e-01 -1.194195053e+00 -1.392390374e+00 4.10 -8.137273056e-01 -1.166954336e+00 -1.362923104e+00 4.12 -7.952485031e-01 -1.140059893e+00 -1.334020721e+00 4.14 -7.771498024e-01 -1.113442281e+00 -1.305674808e+00 4.16 -7.592891532e-01 -1.087008808e+00 -1.277876931e+00 4.18 -7.413739362e-01 -1.060627456e+00 -1.250618650e+00 4.20 -7.229799289e-01 -1.034114229e+00 -1.223891531e+00 4.22 -7.035706787e-01 -1.007238572e+00 -1.197687158e+00 4.24 -6.825151445e-01 -9.797728248e-01 -1.171997140e+00 4.26 -6.591036651e-01 -9.516252165e-01 -1.146813120e+00 4.28 -6.325630044e-01 -9.231030001e-01 -1.122126785e+00 4.30 -6.020730586e-01 -8.953217484e-01 -1.097929871e+00 4.32 -5.667917120e-01 -8.706198961e-01 -1.074214167e+00 4.34 -5.259018563e-01 -8.513746171e-01 -1.050971527e+00 4.36 -4.787084999e-01 -8.334354622e-01 -1.028193870e+00 4.38 -4.248398068e-01 -8.158514858e-01 -1.005873187e+00 4.40 -3.646574342e-01 -7.986164671e-01 -9.840015443e-01 4.42 -3.001003174e-01 -7.817242554e-01 -9.625710882e-01 4.44 -2.365106274e-01 -7.651687725e-01 -9.415740474e-01 4.46 -1.867032942e-01 -7.489440134e-01 -9.210027360e-01 4.48 -1.724517310e-01 -7.330440485e-01 -9.008495566e-01 4.50 -1.688553819e-01 -7.174630245e-01 -8.811070023e-01 4.52 -1.653312570e-01 -7.021951652e-01 -8.617676585e-01 4.54 -1.618779633e-01 -6.872347727e-01 -8.428242046e-01 4.56 -1.584941340e-01 -6.725762277e-01 -8.242694156e-01 4.58 -1.551784286e-01 -6.582139902e-01 -8.060961628e-01 4.60 -1.519295321e-01 -6.441425998e-01 -7.882974151e-01 4.62 -1.487448833e-01 -6.303525666e-01 -7.708622690e-01 4.64 -1.456071446e-01 -6.167868080e-01 -7.537340831e-01 4.66 -1.424724783e-01 -6.033036120e-01 -7.367757842e-01 4.68 -1.392723867e-01 -5.896834479e-01 -7.197775811e-01 4.70 -1.359166934e-01 -5.756384147e-01 -7.024660563e-01 4.72 -1.322963639e-01 -5.608191040e-01 -6.845084994e-01 4.74 -1.282862009e-01 -5.448177332e-01 -6.655100354e-01 4.76 -1.237474817e-01 -5.271663688e-01 -6.450009138e-01 4.78 -1.185306849e-01 -5.073293695e-01 -6.224116988e-01 4.80 -1.124786166e-01 -4.846900942e-01 -5.970354015e-01 4.82 -1.054305543e-01 -4.585338207e-01 -5.679784115e-01 4.84 -9.722857820e-02 -4.280323601e-01 -5.341073710e-01 4.86 -8.772822150e-02 -3.922421178e-01 -4.940085518e-01 4.88 -7.681726197e-02 -3.501384836e-01 -4.459930190e-01 4.90 -6.444956663e-02 -3.007297773e-01 -3.882114631e-01 4.92 -5.070693018e-02 -2.433337752e-01 -3.190023946e-01 4.94 -3.591498607e-02 -1.781864634e-01 -2.377275692e-01 4.96 -2.087315952e-02 -1.077758665e-01 -1.466838432e-01 4.98 -7.374773707e-03 -4.005743286e-02 -5.582781955e-02 5.00 -4.797039212e-24 -1.744758630e-23 -1.930842075e-23 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 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