# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = C3Ti # 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 4.569064415e+02 nan nan 0.90 4.202043898e+02 nan nan 0.92 3.862690940e+02 nan nan 0.94 3.549026890e+02 nan nan 0.96 3.259204373e+02 3.505739778e+02 nan 0.98 2.991499651e+02 3.247315155e+02 4.765647929e+02 1.00 2.744305313e+02 3.006659125e+02 4.417125534e+02 1.02 2.516123315e+02 2.782609378e+02 4.092496845e+02 1.04 2.305558331e+02 2.574075006e+02 3.790202032e+02 1.06 2.111311439e+02 2.380032507e+02 3.508777603e+02 1.08 1.932174112e+02 2.199521986e+02 3.246850840e+02 1.10 1.767022518e+02 2.031643545e+02 3.003134555e+02 1.12 1.614812111e+02 1.875553851e+02 2.776422103e+02 1.14 1.474572520e+02 1.730462869e+02 2.565582684e+02 1.16 1.345402704e+02 1.595630772e+02 2.369556890e+02 1.18 1.226466382e+02 1.470365001e+02 2.187352488e+02 1.20 1.116987720e+02 1.354017474e+02 2.018040441e+02 1.22 1.016247266e+02 1.245981944e+02 1.860751141e+02 1.24 9.235781254e+01 1.145691494e+02 1.714670844e+02 1.26 8.383623603e+01 1.052616165e+02 1.579038314e+02 1.28 7.600276110e+01 9.662607094e+01 1.453141635e+02 1.30 6.880439237e+01 8.861624678e+01 1.336315211e+02 1.32 6.219207771e+01 8.118893585e+01 1.227936936e+02 1.34 5.612042964e+01 7.430379809e+01 1.127425510e+02 1.36 5.054746468e+01 6.792318235e+01 1.034237920e+02 1.38 4.543435970e+01 6.201195724e+01 9.478670577e+01 1.40 4.074522411e+01 5.653735163e+01 8.678394741e+01 1.42 3.644688742e+01 5.146880431e+01 7.937132646e+01 1.44 3.250870096e+01 4.677782239e+01 7.250760763e+01 1.46 2.890235308e+01 4.243784792e+01 6.615432315e+01 1.48 2.560169708e+01 3.842413250e+01 6.027559623e+01 1.50 2.258259098e+01 3.471361929e+01 5.483797485e+01 1.52 1.982274852e+01 3.128483210e+01 4.981027556e+01 1.54 1.730160065e+01 2.811777137e+01 4.516343659e+01 1.56 1.500016679e+01 2.519381633e+01 4.087037991e+01 1.58 1.290093538e+01 2.249563331e+01 3.690588157e+01 1.60 1.098775292e+01 2.000708977e+01 3.324645006e+01 1.62 9.245721120e+00 1.771317364e+01 2.987021211e+01 1.64 7.661101483e+00 1.559991787e+01 2.675680563e+01 1.66 6.221226934e+00 1.365432969e+01 2.388727926e+01 1.68 4.914419915e+00 1.186432445e+01 2.124399824e+01 1.70 3.729916559e+00 1.021866375e+01 1.881055627e+01 1.72 2.657796504e+00 8.706897549e+00 1.657169288e+01 1.74 1.688917950e+00 7.319310116e+00 1.451321616e+01 1.76 8.148575930e-01 6.046869473e+00 1.262193041e+01 1.78 2.785507107e-02 4.881180232e+00 1.088556840e+01 1.80 -6.792383740e-01 3.814439558e+00 9.292728167e+00 1.82 -1.313007347e+00 2.839396080e+00 7.832813781e+00 1.84 -1.879516138e+00 1.949311565e+00 6.495980092e+00 1.86 -2.384349209e+00 1.137925175e+00 5.273081066e+00 1.88 -2.832648589e+00 3.994201632e-01 4.155621552e+00 1.90 -3.229148388e+00 -2.716071733e-01 3.135712244e+00 1.92 -3.578206660e+00 -8.801764030e-01 2.206027663e+00 1.94 -3.883834809e+00 -1.430949894e+00 1.359766930e+00 1.96 -4.149724718e+00 -1.928257889e+00 5.906171943e-01 1.98 -4.379273783e+00 -2.376121841e+00 -1.072804795e-01 2.00 -4.575607994e+00 -2.778276142e+00 -7.393629096e-01 2.02 -4.741603234e+00 -3.138188330e+00 -1.310674433e+00 2.04 -4.879904912e+00 -3.459077893e+00 -1.825894524e+00 2.06 -4.992946072e+00 -3.743933762e+00 -2.289363515e+00 2.08 -5.082964085e+00 -3.995530576e+00 -2.705106564e+00 2.10 -5.152016037e+00 -4.216443807e+00 -3.076855953e+00 2.12 -5.201992918e+00 -4.409063830e+00 -3.408071864e+00 2.14 -5.234632701e+00 -4.575608992e+00 -3.701961705e+00 2.16 -5.251532392e+00 -4.718137776e+00 -3.961498095e+00 2.18 -5.254159142e+00 -4.838560099e+00 -4.189435604e+00 2.20 -5.243860491e+00 -4.938647814e+00 -4.388326314e+00 2.22 -5.221873802e+00 -5.020044480e+00 -4.560534296e+00 2.24 -5.189334965e+00 -5.084274435e+00 -4.708249073e+00 2.26 -5.147286412e+00 -5.132751232e+00 -4.833498136e+00 2.28 -5.096684515e+00 -5.166785478e+00 -4.938158572e+00 2.30 -5.038406396e+00 -5.187592129e+00 -5.023967884e+00 2.32 -4.973256212e+00 -5.196297257e+00 -5.092534033e+00 2.34 -4.901970949e+00 -5.193944348e+00 -5.145344777e+00 2.36 -4.825225762e+00 -5.181500161e+00 -5.183776344e+00 2.38 -4.743638901e+00 -5.159860161e+00 -5.209101490e+00 2.40 -4.657776261e+00 -5.129853583e+00 -5.222496979e+00 2.42 -4.568155574e+00 -5.092248129e+00 -5.225050539e+00 2.44 -4.475250274e+00 -5.047754345e+00 -5.217767310e+00 2.46 -4.379493079e+00 -4.997029682e+00 -5.201575842e+00 2.48 -4.281279283e+00 -4.940682276e+00 -5.177333656e+00 2.50 -4.180969805e+00 -4.879274463e+00 -5.145832409e+00 2.52 -4.078894006e+00 -4.813326049e+00 -5.107802690e+00 2.54 -3.975352292e+00 -4.743317345e+00 -5.063918470e+00 2.56 -3.870618518e+00 -4.669692000e+00 -5.014801233e+00 2.58 -3.764942219e+00 -4.592859628e+00 -4.961023812e+00 2.60 -3.658550667e+00 -4.513198257e+00 -4.903113942e+00 2.62 -3.551650782e+00 -4.431056602e+00 -4.841557565e+00 2.64 -3.444430898e+00 -4.346756191e+00 -4.776801893e+00 2.66 -3.337062403e+00 -4.260593332e+00 -4.709258251e+00 2.68 -3.229701259e+00 -4.172840952e+00 -4.639304715e+00 2.70 -3.122489409e+00 -4.083750302e+00 -4.567288557e+00 2.72 -3.015556090e+00 -3.993552556e+00 -4.493528517e+00 2.74 -2.909018989e+00 -3.902460289e+00 -4.418316910e+00 2.76 -2.802985236e+00 -3.810668859e+00 -4.341921580e+00 2.78 -2.697553332e+00 -3.718357696e+00 -4.264587712e+00 2.80 -2.592813031e+00 -3.625691500e+00 -4.186539515e+00 2.82 -2.488846379e+00 -3.532821359e+00 -4.107981779e+00 2.84 -2.385729018e+00 -3.439885793e+00 -4.029101328e+00 2.86 -2.283530745e+00 -3.347011728e+00 -3.950068358e+00 2.88 -2.182316234e+00 -3.254315397e+00 -3.871037682e+00 2.90 -2.082145691e+00 -3.161903190e+00 -3.792149891e+00 2.92 -1.983075461e+00 -3.069872443e+00 -3.713532418e+00 2.94 -1.885158581e+00 -2.978312173e+00 -3.635300536e+00 2.96 -1.788445284e+00 -2.887303762e+00 -3.557558282e+00 2.98 -1.692983456e+00 -2.796921603e+00 -3.480399307e+00 3.00 -1.598819046e+00 -2.707233689e+00 -3.403907674e+00 3.02 -1.505996425e+00 -2.618302176e+00 -3.328158591e+00 3.04 -1.414558706e+00 -2.530183897e+00 -3.253219095e+00 3.06 -1.324548013e+00 -2.442930845e+00 -3.179148685e+00 3.08 -1.236005709e+00 -2.356590621e+00 -3.105999907e+00 3.10 -1.148972571e+00 -2.271206851e+00 -3.033818902e+00 3.12 -1.063488936e+00 -2.186819569e+00 -2.962645909e+00 3.14 -9.795947847e-01 -2.103465576e+00 -2.892515733e+00 3.16 -8.973297953e-01 -2.021178769e+00 -2.823458180e+00 3.18 -8.167333473e-01 -1.939990441e+00 -2.755498461e+00 3.20 -7.378444858e-01 -1.859929561e+00 -2.688657562e+00 3.22 -6.607018448e-01 -1.781023027e+00 -2.622952596e+00 3.24 -5.853435311e-01 -1.703295892e+00 -2.558397119e+00 3.26 -5.118069719e-01 -1.626771576e+00 -2.495001431e+00 3.28 -4.401287279e-01 -1.551472045e+00 -2.432772848e+00 3.30 -3.703442749e-01 -1.477417980e+00 -2.371715965e+00 3.32 -3.024877579e-01 -1.404628915e+00 -2.311832884e+00 3.34 -2.365917217e-01 -1.333123363e+00 -2.252787406e+00 3.36 -1.726868218e-01 -1.262918918e+00 -2.187911879e+00 3.38 -1.108015217e-01 -1.194032339e+00 -2.100310830e+00 3.40 -5.096178136e-02 -1.126479617e+00 -2.021153407e+00 3.42 6.809257883e-03 -1.060276022e+00 -1.968316114e+00 3.44 6.249158489e-02 -9.954361375e-01 -1.916600079e+00 3.46 1.160686217e-01 -9.319738723e-01 -1.865995111e+00 3.48 1.675275112e-01 -8.699024640e-01 -1.816489947e+00 3.50 2.168593840e-01 -8.092344632e-01 -1.768072365e+00 3.52 2.640595978e-01 -7.499817071e-01 -1.720729294e+00 3.54 3.091279452e-01 -6.921552789e-01 -1.674446910e+00 3.56 3.520688235e-01 -6.357654579e-01 -1.629210731e+00 3.58 3.928913634e-01 -5.808216587e-01 -1.585005696e+00 3.60 4.316095124e-01 -5.273323626e-01 -1.541816246e+00 3.62 4.682420701e-01 -4.753050414e-01 -1.499626397e+00 3.64 5.028126738e-01 -4.247460767e-01 -1.458419804e+00 3.66 5.353497331e-01 -3.756606746e-01 -1.418179824e+00 3.68 5.658863144e-01 -3.280527784e-01 -1.378889574e+00 3.70 5.944599745e-01 -2.819249813e-01 -1.340531980e+00 3.72 6.211125481e-01 -2.372784392e-01 -1.303089828e+00 3.74 6.458898891e-01 -1.941127873e-01 -1.266545809e+00 3.76 6.688415713e-01 -1.524260605e-01 -1.230882560e+00 3.78 6.900205530e-01 -1.122146197e-01 -1.196082699e+00 3.80 7.094828095e-01 -7.347308613e-02 -1.162128866e+00 3.82 7.272869402e-01 -3.619428346e-02 -1.129003750e+00 3.84 7.434937281e-01 -3.691905523e-04 -1.096690122e+00 3.86 7.579862880e-01 3.401309506e-02 -1.065170863e+00 3.88 7.692277668e-01 6.696538180e-02 -1.034428986e+00 3.90 7.745610697e-01 9.850239601e-02 -1.004447666e+00 3.92 7.786301035e-01 1.286407809e-01 -9.752102549e-01 3.94 7.887220825e-01 1.573990820e-01 -9.467003073e-01 3.96 7.975506106e-01 1.847977188e-01 -9.189015960e-01 3.98 8.051824512e-01 2.108589437e-01 -8.917981307e-01 4.00 8.116833354e-01 2.356067863e-01 -8.653741742e-01 4.02 8.171176254e-01 2.590669857e-01 -8.396142568e-01 4.04 8.215480115e-01 2.812669106e-01 -8.145031907e-01 4.06 8.250352482e-01 3.022354668e-01 -7.900260827e-01 4.08 8.276379302e-01 3.219924396e-01 -7.661683462e-01 4.10 8.294123092e-01 3.396930947e-01 -7.429157123e-01 4.12 8.304121530e-01 3.531721396e-01 -7.202542402e-01 4.14 8.306886449e-01 3.801950112e-01 -6.981703262e-01 4.16 8.302903234e-01 4.418050578e-01 -6.766507129e-01 4.18 8.292630601e-01 4.540744584e-01 -6.556824968e-01 4.20 8.276500727e-01 4.654328158e-01 -6.352531353e-01 4.22 8.237360824e-01 4.759154047e-01 -6.153504528e-01 4.24 7.797140789e-01 4.855576304e-01 -5.959626466e-01 4.26 5.863397431e-01 4.943948749e-01 -5.770782904e-01 4.28 1.576624454e-01 5.024623486e-01 -5.586863388e-01 4.30 -3.118314310e-02 5.097949464e-01 -5.407761284e-01 4.32 -2.970348601e-02 5.164271102e-01 -5.233373801e-01 4.34 -2.829268860e-02 5.223927001e-01 -5.063601979e-01 4.36 -2.694763109e-02 5.277248739e-01 -4.898350679e-01 4.38 -2.566532958e-02 5.324559769e-01 -4.737528551e-01 4.40 -2.444293047e-02 5.366174427e-01 -4.581047980e-01 4.42 -2.327770514e-02 5.402397055e-01 -4.428825025e-01 4.44 -2.216704480e-02 5.433521241e-01 -4.280779327e-01 4.46 -2.110845549e-02 5.459829187e-01 -4.136834000e-01 4.48 -2.009955333e-02 5.481591206e-01 -3.996915505e-01 4.50 -1.913805992e-02 5.499065337e-01 -3.860953489e-01 4.52 -1.822179789e-02 5.512497098e-01 -3.728880608e-01 4.54 -1.734868670e-02 5.522119349e-01 -3.600632323e-01 4.56 -1.651673847e-02 5.528152288e-01 -3.476146667e-01 4.58 -1.572405413e-02 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