# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = Ti3V # 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 2.603515817e+02 nan nan 0.92 2.461406976e+02 nan nan 0.94 2.326308585e+02 nan nan 0.96 2.197894339e+02 nan nan 0.98 2.075852557e+02 2.693795971e+02 nan 1.00 1.959885540e+02 2.557054750e+02 nan 1.02 1.849708957e+02 2.426617437e+02 2.401833289e+02 1.04 1.745051263e+02 2.302208004e+02 2.283643831e+02 1.06 1.645653136e+02 2.183562161e+02 2.170722045e+02 1.08 1.551266943e+02 2.070426865e+02 2.062844692e+02 1.10 1.461656226e+02 1.962559845e+02 1.959797754e+02 1.12 1.376595214e+02 1.859729153e+02 1.861376057e+02 1.14 1.295868354e+02 1.761712732e+02 1.767382909e+02 1.16 1.219269861e+02 1.668297999e+02 1.677629756e+02 1.18 1.146603289e+02 1.579281450e+02 1.591935846e+02 1.20 1.077681124e+02 1.494468280e+02 1.510127912e+02 1.22 1.012324384e+02 1.413672016e+02 1.432039868e+02 1.24 9.503622499e+01 1.336714168e+02 1.357512511e+02 1.26 8.916317037e+01 1.263423899e+02 1.286393245e+02 1.28 8.359771823e+01 1.193637697e+02 1.218535807e+02 1.30 7.832502500e+01 1.127199070e+02 1.153800011e+02 1.32 7.333092832e+01 1.063958255e+02 1.092051497e+02 1.34 6.860191681e+01 1.003771930e+02 1.033161492e+02 1.36 6.412510129e+01 9.465029470e+01 9.770065869e+01 1.38 5.988818715e+01 8.920200693e+01 9.234685091e+01 1.40 5.587944787e+01 8.401977258e+01 8.724339173e+01 1.42 5.208769984e+01 7.909157704e+01 8.237941978e+01 1.44 4.850227809e+01 7.440592545e+01 7.774452703e+01 1.46 4.511301319e+01 6.995182072e+01 7.332874028e+01 1.48 4.191020910e+01 6.571874259e+01 6.912250322e+01 1.50 3.888462198e+01 6.169662744e+01 6.511665936e+01 1.52 3.602743995e+01 5.787584905e+01 6.130243563e+01 1.54 3.333026365e+01 5.424720008e+01 5.767142655e+01 1.56 3.078508776e+01 5.080187435e+01 5.421557915e+01 1.58 2.838428320e+01 4.753144988e+01 5.092717852e+01 1.60 2.612058020e+01 4.442787254e+01 4.779883380e+01 1.62 2.398705207e+01 4.148344051e+01 4.482346490e+01 1.64 2.197709965e+01 3.869078932e+01 4.199428969e+01 1.66 2.008443647e+01 3.604287745e+01 3.930481170e+01 1.68 1.830307459e+01 3.353297269e+01 3.674880837e+01 1.70 1.662731099e+01 3.115463890e+01 3.432031977e+01 1.72 1.505171458e+01 2.890172340e+01 3.201363768e+01 1.74 1.357111385e+01 2.676834492e+01 2.982329533e+01 1.76 1.218058495e+01 2.474888199e+01 2.774405734e+01 1.78 1.087544037e+01 2.283796181e+01 2.577091019e+01 1.80 9.651218114e+00 2.103044968e+01 2.389905310e+01 1.82 8.503671336e+00 1.932143870e+01 2.212388920e+01 1.84 7.428758433e+00 1.770624012e+01 2.044101711e+01 1.86 6.422633598e+00 1.618037389e+01 1.884622291e+01 1.88 5.481637776e+00 1.473955974e+01 1.733547234e+01 1.90 4.602290040e+00 1.337970855e+01 1.590490345e+01 1.92 3.781279336e+00 1.209691416e+01 1.455081940e+01 1.94 3.015456613e+00 1.088744548e+01 1.326968173e+01 1.96 2.301827294e+00 9.747738887e+00 1.205810377e+01 1.98 1.637544097e+00 8.674391054e+00 1.091284437e+01 2.00 1.019900173e+00 7.664151970e+00 9.830801922e+00 2.02 4.463225547e-01 6.713918332e+00 8.809008614e+00 2.04 -8.563409530e-02 5.820727169e+00 7.844624870e+00 2.06 -5.782934556e-01 4.981749755e+00 6.934934090e+00 2.08 -1.033863244e+00 4.194285784e+00 6.077337579e+00 2.10 -1.454440660e+00 3.455757774e+00 5.269349674e+00 2.12 -1.842017573e+00 2.763705726e+00 4.508593098e+00 2.14 -2.198485481e+00 2.115782002e+00 3.792794487e+00 2.16 -2.525640237e+00 1.509746414e+00 3.119780102e+00 2.18 -2.825186568e+00 9.434615387e-01 2.487471729e+00 2.20 -3.098742372e+00 4.148882146e-01 1.893882735e+00 2.22 -3.347842839e+00 -7.791876160e-02 1.337114284e+00 2.24 -3.573944363e+00 -5.368147491e-01 8.153517190e-01 2.26 -3.778428290e+00 -9.635692140e-01 3.268610759e-01 2.28 -3.962604486e+00 -1.359869504e+00 -1.300142568e-01 2.30 -4.127714742e+00 -1.727324456e+00 -5.568567370e-01 2.32 -4.274936028e+00 -2.067467870e+00 -9.551777577e-01 2.34 -4.405383585e+00 -2.381761804e+00 -1.326420595e+00 2.36 -4.520113892e+00 -2.671599756e+00 -1.671963250e+00 2.38 -4.620127481e+00 -2.938309694e+00 -1.993121180e+00 2.40 -4.706371627e+00 -3.183156957e+00 -2.291149913e+00 2.42 -4.779742917e+00 -3.407347038e+00 -2.567247569e+00 2.44 -4.841089696e+00 -3.612028246e+00 -2.822557284e+00 2.46 -4.891214394e+00 -3.798294248e+00 -3.058169528e+00 2.48 -4.930875758e+00 -3.967186507e+00 -3.275124350e+00 2.50 -4.960790964e+00 -4.119696618e+00 -3.474413520e+00 2.52 -4.981637636e+00 -4.256768538e+00 -3.656982596e+00 2.54 -4.994055772e+00 -4.379300727e+00 -3.823732912e+00 2.56 -4.998649570e+00 -4.488148189e+00 -3.975523482e+00 2.58 -4.995989175e+00 -4.584124436e+00 -4.113172832e+00 2.60 -4.986612331e+00 -4.668003362e+00 -4.237460765e+00 2.62 -4.971025964e+00 -4.740521036e+00 -4.349130047e+00 2.64 -4.949691750e+00 -4.802377424e+00 -4.448888028e+00 2.66 -4.922924693e+00 -4.854238034e+00 -4.537408206e+00 2.68 -4.891349632e+00 -4.896735490e+00 -4.615331711e+00 2.70 -4.855452545e+00 -4.930471046e+00 -4.683268742e+00 2.72 -4.815467054e+00 -4.956016023e+00 -4.741799940e+00 2.74 -4.771744165e+00 -4.973913198e+00 -4.791477693e+00 2.76 -4.724613114e+00 -4.984678127e+00 -4.832827404e+00 2.78 -4.674382409e+00 -4.988800410e+00 -4.866348681e+00 2.80 -4.621340829e+00 -4.986744905e+00 -4.892516492e+00 2.82 -4.565758381e+00 -4.978952890e+00 -4.911782262e+00 2.84 -4.507887208e+00 -4.965843169e+00 -4.924574910e+00 2.86 -4.447962467e+00 -4.947813135e+00 -4.931301857e+00 2.88 -4.386203176e+00 -4.925239780e+00 -4.932349963e+00 2.90 -4.322813036e+00 -4.898480663e+00 -4.928086438e+00 2.92 -4.257981238e+00 -4.867874831e+00 -4.918859695e+00 2.94 -4.191883264e+00 -4.833743691e+00 -4.905000164e+00 2.96 -4.124681683e+00 -4.796391840e+00 -4.886821065e+00 2.98 -4.056526965e+00 -4.756107858e+00 -4.864619138e+00 3.00 -3.987558307e+00 -4.713165041e+00 -4.838675333e+00 3.02 -3.917904499e+00 -4.667749752e+00 -4.809255467e+00 3.04 -3.847684821e+00 -4.619264412e+00 -4.776610840e+00 3.06 -3.777010006e+00 -4.567782084e+00 -4.740978818e+00 3.08 -3.705983251e+00 -4.516832641e+00 -4.702583384e+00 3.10 -3.634701302e+00 -4.464416939e+00 -4.661635659e+00 3.12 -3.563255617e+00 -4.410686962e+00 -4.618334394e+00 3.14 -3.491733588e+00 -4.355826043e+00 -4.572866438e+00 3.16 -3.420219839e+00 -4.300006397e+00 -4.525407184e+00 3.18 -3.348797573e+00 -4.243389397e+00 -4.476120992e+00 3.20 -3.277549939e+00 -4.186125775e+00 -4.425161603e+00 3.22 -3.206561394e+00 -4.128355763e+00 -4.372672541e+00 3.24 -3.135919020e+00 -4.070209172e+00 -4.318787509e+00 3.26 -3.065713708e+00 -4.011805401e+00 -4.263630792e+00 3.28 -2.996041178e+00 -3.953253394e+00 -4.207317661e+00 3.30 -2.927002731e+00 -3.894651538e+00 -4.149954801e+00 3.32 -2.858705654e+00 -3.836087529e+00 -4.091640764e+00 3.34 -2.791263205e+00 -3.777638212e+00 -4.032466456e+00 3.36 -2.724794097e+00 -3.719369416e+00 -3.972515672e+00 3.38 -2.659421422e+00 -3.661335829e+00 -3.911865689e+00 3.40 -2.595270986e+00 -3.603580926e+00 -3.850587927e+00 3.42 -2.532469051e+00 -3.546137014e+00 -3.788748694e+00 3.44 -2.471139527e+00 -3.489025416e+00 -3.726410009e+00 3.46 -2.411400695e+00 -3.432256866e+00 -3.663630533e+00 3.48 -2.353361586e+00 -3.375832148e+00 -3.600170157e+00 3.50 -2.297118187e+00 -3.319743023e+00 -3.528643343e+00 3.52 -2.242749672e+00 -3.263973484e+00 -3.429098006e+00 3.54 -2.190314871e+00 -3.208501349e+00 -3.333451195e+00 3.56 -2.139849207e+00 -3.153300185e+00 -3.269224901e+00 3.58 -2.091362309e+00 -3.098341547e+00 -3.204865890e+00 3.60 -2.044836486e+00 -3.043597452e+00 -3.140483802e+00 3.62 -2.000226198e+00 -2.989043019e+00 -3.076197398e+00 3.64 -1.957458616e+00 -2.934659143e+00 -3.012134593e+00 3.66 -1.916435292e+00 -2.880435080e+00 -2.948431990e+00 3.68 -1.877034894e+00 -2.826370774e+00 -2.885233871e+00 3.70 -1.839116900e+00 -2.772478793e+00 -2.822690640e+00 3.72 -1.802526080e+00 -2.718785719e+00 -2.760956720e+00 3.74 -1.767097558e+00 -2.665332874e+00 -2.700187961e+00 3.76 -1.732662190e+00 -2.612176305e+00 -2.640538645e+00 3.78 -1.699052001e+00 -2.559385981e+00 -2.582158207e+00 3.80 -1.666105404e+00 -2.507044215e+00 -2.525187811e+00 3.82 -1.633671944e+00 -2.455243366e+00 -2.469756934e+00 3.84 -1.601616370e+00 -2.404082932e+00 -2.415980134e+00 3.86 -1.569821839e+00 -2.353666176e+00 -2.363954131e+00 3.88 -1.538192172e+00 -2.304096463e+00 -2.313755354e+00 3.90 -1.506653094e+00 -2.255473500e+00 -2.265438040e+00 3.92 -1.475152483e+00 -2.207889676e+00 -2.219032972e+00 3.94 -1.443659706e+00 -2.161426682e+00 -2.174546872e+00 3.96 -1.412164151e+00 -2.116152588e+00 -2.131962479e+00 3.98 -1.380673120e+00 -2.072119499e+00 -2.091239245e+00 4.00 -1.349209243e+00 -2.029361883e+00 -2.052314639e+00 4.02 -1.316423607e+00 -1.987895639e+00 -2.015105955e+00 4.04 -1.264600069e+00 -1.947717900e+00 -1.979512568e+00 4.06 -1.160728209e+00 -1.908807554e+00 -1.945418540e+00 4.08 -1.038275744e+00 -1.871126427e+00 -1.912695494e+00 4.10 -1.014655171e+00 -1.834621037e+00 -1.881205675e+00 4.12 -9.935742281e-01 -1.799224802e+00 -1.850805110e+00 4.14 -9.725543956e-01 -1.764860615e+00 -1.821346791e+00 4.16 -9.516558932e-01 -1.731443622e+00 -1.792683813e+00 4.18 -9.309324688e-01 -1.698884105e+00 -1.764672380e+00 4.20 -9.104310431e-01 -1.667090350e+00 -1.737174620e+00 4.22 -8.901916432e-01 -1.635971376e+00 -1.710061142e+00 4.24 -8.702475767e-01 -1.605439441e+00 -1.683213275e+00 4.26 -8.506257972e-01 -1.574577911e+00 -1.656524926e+00 4.28 -8.313474078e-01 -1.526951670e+00 -1.629904042e+00 4.30 -8.124282573e-01 -1.421039167e+00 -1.603273613e+00 4.32 -7.938795836e-01 -1.248233084e+00 -1.576572231e+00 4.34 -7.757086675e-01 -1.184024884e+00 -1.549754197e+00 4.36 -7.579194678e-01 -1.164738326e+00 -1.522789197e+00 4.38 -7.405132152e-01 -1.145321575e+00 -1.495661577e+00 4.40 -7.222250413e-01 -1.125780482e+00 -1.468369288e+00 4.42 -6.803286799e-01 -1.106127591e+00 -1.440922530e+00 4.44 -5.505520488e-01 -1.086381334e+00 -1.413342194e+00 4.46 -2.731851128e-01 -1.066565110e+00 -1.385658156e+00 4.48 -1.442292367e-01 -1.046706294e+00 -1.357907490e+00 4.50 -1.415877550e-01 -1.026835211e+00 -1.330132690e+00 4.52 -1.390206152e-01 -1.006984128e+00 -1.302379931e+00 4.54 -1.365247792e-01 -9.871862881e-01 -1.274697450e+00 4.56 -1.340972459e-01 -9.674750200e-01 -1.247134061e+00 4.58 -1.317350633e-01 -9.478829484e-01 -1.219737857e+00 4.60 -1.294353392e-01 -9.284413176e-01 -1.192555106e+00 4.62 -1.271952511e-01 -9.091794390e-01 -1.165629355e+00 4.64 -1.250120547e-01 -8.901242653e-01 -1.139000734e+00 4.66 -1.228830910e-01 -8.713000877e-01 -1.112705473e+00 4.68 -1.208057933e-01 -8.527283502e-01 -1.086775589e+00 4.70 -1.187776914e-01 -8.344275691e-01 -1.061238751e+00 4.72 -1.167964167e-01 -8.164133443e-01 -1.036118280e+00 4.74 -1.148597044e-01 -7.986984484e-01 -1.011433277e+00 4.76 -1.129653961e-01 -7.812929767e-01 -9.871988408e-01 4.78 -1.111114409e-01 -7.642045437e-01 -9.634263582e-01 4.80 -1.092958956e-01 -7.474385102e-01 -9.401238434e-01 4.82 -1.075169244e-01 -7.309982291e-01 -9.172963045e-01 4.84 -1.057727977e-01 -7.148852965e-01 -8.949461194e-01 4.86 -1.040618904e-01 -6.990998000e-01 -8.730734073e-01 4.88 -1.023826796e-01 -6.836405548e-01 -8.516763830e-01 4.90 -1.007337418e-01 -6.685053238e-01 -8.307516863e-01 4.92 -9.882806815e-02 -6.520148777e-01 -8.081447735e-01 4.94 -9.308210352e-02 -6.131746078e-01 -7.570524298e-01 4.96 -7.482055700e-02 -4.999501180e-01 -6.120926817e-01 4.98 -3.667697195e-02 -2.585097728e-01 -3.104591514e-01 5.00 -1.400095996e-24 -8.653635614e-23 -9.290599659e-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 0.000000000e+00 5.30 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