# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Al-Ti # implementation = 2016--Kim-Y-K--Al-Ti--LAMMPS--ipr1 # composition = Al3Ti # 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 5.570808301e+02 nan nan 0.90 5.213259434e+02 nan nan 0.92 4.877474408e+02 nan nan 0.94 4.562170200e+02 nan nan 0.96 4.266137687e+02 5.482759684e+02 nan 0.98 3.988237468e+02 5.153932981e+02 5.570910976e+02 1.00 3.727395918e+02 4.843869767e+02 5.249103531e+02 1.02 3.482601460e+02 4.551528757e+02 4.944925790e+02 1.04 3.252901049e+02 4.275925381e+02 4.657441809e+02 1.06 3.037396848e+02 4.016128744e+02 4.385764179e+02 1.08 2.835243096e+02 3.771258735e+02 4.129051562e+02 1.10 2.645643141e+02 3.540483296e+02 3.886506358e+02 1.12 2.467846652e+02 3.323015841e+02 3.657372473e+02 1.14 2.301146974e+02 3.118112803e+02 3.440933215e+02 1.16 2.144878644e+02 2.925071317e+02 3.236509276e+02 1.18 1.998415032e+02 2.743227027e+02 3.043456830e+02 1.20 1.861166128e+02 2.571952007e+02 2.861165715e+02 1.22 1.732576448e+02 2.410652794e+02 2.689057707e+02 1.24 1.612123052e+02 2.258768525e+02 2.526584889e+02 1.26 1.499313683e+02 2.115769178e+02 2.373228087e+02 1.28 1.393685005e+02 1.981153900e+02 2.228495401e+02 1.30 1.294800940e+02 1.854449429e+02 2.091920793e+02 1.32 1.202251105e+02 1.735208597e+02 1.963062762e+02 1.34 1.115649327e+02 1.623008921e+02 1.841503075e+02 1.36 1.034632253e+02 1.517451255e+02 1.726845566e+02 1.38 9.588580280e+01 1.418158530e+02 1.618714995e+02 1.40 8.880050586e+01 1.324774552e+02 1.516755969e+02 1.42 8.217708364e+01 1.236962864e+02 1.420631906e+02 1.44 7.598708348e+01 1.154405675e+02 1.330024071e+02 1.46 7.020374661e+01 1.076802842e+02 1.244630639e+02 1.48 6.480190986e+01 1.003870910e+02 1.164165824e+02 1.50 5.975791286e+01 9.353421964e+01 1.088359040e+02 1.52 5.504951058e+01 8.709639356e+01 1.016954115e+02 1.54 5.065579088e+01 8.104974601e+01 9.497085340e+01 1.56 4.655709673e+01 7.537174307e+01 8.863927317e+01 1.58 4.273495288e+01 7.004111070e+01 8.267894136e+01 1.60 3.917199670e+01 6.503776564e+01 7.706929157e+01 1.62 3.585191303e+01 6.034275017e+01 7.179085959e+01 1.64 3.275937270e+01 5.593817034e+01 6.682522570e+01 1.66 2.987997464e+01 5.180713749e+01 6.215495993e+01 1.68 2.720019127e+01 4.793371298e+01 5.776357010e+01 1.70 2.470731703e+01 4.430285595e+01 5.363545256e+01 1.72 2.238941988e+01 4.090037379e+01 4.975584550e+01 1.74 2.023529563e+01 3.771287544e+01 4.611078463e+01 1.76 1.823442487e+01 3.472772709e+01 4.268706120e+01 1.78 1.637693235e+01 3.193301039e+01 3.947218206e+01 1.80 1.465354879e+01 2.931748283e+01 3.645433197e+01 1.82 1.305557485e+01 2.687054039e+01 3.362233773e+01 1.84 1.157484721e+01 2.458218210e+01 3.096563420e+01 1.86 1.020370659e+01 2.244297662e+01 2.847423211e+01 1.88 8.934967667e+00 2.044403061e+01 2.613868752e+01 1.90 7.761890707e+00 1.857695878e+01 2.395007284e+01 1.92 6.678154894e+00 1.683385568e+01 2.189994943e+01 1.94 5.677833167e+00 1.520726892e+01 1.998034154e+01 1.96 4.755368553e+00 1.369017390e+01 1.818371171e+01 1.98 3.905551886e+00 1.227594997e+01 1.650293729e+01 2.00 3.123500826e+00 1.095835777e+01 1.493128839e+01 2.02 2.404640107e+00 9.731517984e+00 1.346240684e+01 2.04 1.744682950e+00 8.589891082e+00 1.209028629e+01 2.06 1.139613563e+00 7.528258302e+00 1.080925333e+01 2.08 5.856706837e-01 6.541703618e+00 9.613949662e+00 2.10 7.933208516e-02 5.625596718e+00 8.499315147e+00 2.12 -3.827000062e-01 4.775576915e+00 7.460571762e+00 2.14 -8.035126221e-01 3.987537940e+00 6.493208396e+00 2.16 -1.185994952e+00 3.257613579e+00 5.592966453e+00 2.18 -1.532850480e+00 2.582164102e+00 4.755826204e+00 2.20 -1.846608400e+00 1.957763442e+00 3.977993872e+00 2.22 -2.129634350e+00 1.381187084e+00 3.255889384e+00 2.24 -2.384140504e+00 8.494006205e-01 2.586134779e+00 2.26 -2.612195065e+00 3.595489426e-01 1.965543216e+00 2.28 -2.815731186e+00 -9.105396538e-02 1.391108585e+00 2.30 -2.996555362e+00 -5.049346654e-01 8.599956525e-01 2.32 -3.156355309e+00 -8.844693739e-01 3.695307347e-01 2.34 -3.296707378e+00 -1.231892559e+00 -8.280713619e-02 2.36 -3.419083519e+00 -1.549305061e+00 -4.993945744e-01 2.38 -3.524857823e+00 -1.838681757e+00 -8.824717559e-01 2.40 -3.615312672e+00 -2.101878797e+00 -1.234149912e+00 2.42 -3.691644512e+00 -2.340640443e+00 -1.556418429e+00 2.44 -3.754969278e+00 -2.556605513e+00 -1.851151561e+00 2.46 -3.806327494e+00 -2.751313480e+00 -2.120114792e+00 2.48 -3.846689054e+00 -2.926210209e+00 -2.364970847e+00 2.50 -3.876957715e+00 -3.082653387e+00 -2.587285385e+00 2.52 -3.897975318e+00 -3.221917644e+00 -2.788532394e+00 2.54 -3.910525744e+00 -3.345199384e+00 -2.970099286e+00 2.56 -3.915338638e+00 -3.453621341e+00 -3.133291720e+00 2.58 -3.913092888e+00 -3.548236883e+00 -3.279338167e+00 2.60 -3.904419907e+00 -3.630034070e+00 -3.409394230e+00 2.62 -3.889906698e+00 -3.699939481e+00 -3.524546723e+00 2.64 -3.870098740e+00 -3.758821829e+00 -3.625817541e+00 2.66 -3.845502687e+00 -3.807495363e+00 -3.714167312e+00 2.68 -3.816588903e+00 -3.846723086e+00 -3.790498847e+00 2.70 -3.783793843e+00 -3.877219778e+00 -3.855660416e+00 2.72 -3.747522273e+00 -3.899654861e+00 -3.910448832e+00 2.74 -3.708149368e+00 -3.914655087e+00 -3.955612378e+00 2.76 -3.666022665e+00 -3.922807080e+00 -3.991853561e+00 2.78 -3.621463895e+00 -3.924659731e+00 -4.019831730e+00 2.80 -3.574770709e+00 -3.920726455e+00 -4.040165542e+00 2.82 -3.526218285e+00 -3.911487315e+00 -4.053435290e+00 2.84 -3.476060834e+00 -3.897391033e+00 -4.060185116e+00 2.86 -3.424533018e+00 -3.878856875e+00 -4.060925085e+00 2.88 -3.371851267e+00 -3.856276431e+00 -4.056133158e+00 2.90 -3.318215023e+00 -3.830015296e+00 -4.046257050e+00 2.92 -3.263807895e+00 -3.800414655e+00 -4.031715989e+00 2.94 -3.208798745e+00 -3.767792751e+00 -4.012902369e+00 2.96 -3.153342701e+00 -3.732446276e+00 -3.990183326e+00 2.98 -3.097582110e+00 -3.694651762e+00 -3.963902207e+00 3.00 -3.041647423e+00 -3.654666754e+00 -3.934379978e+00 3.02 -2.985658024e+00 -3.612731005e+00 -3.901916537e+00 3.04 -2.929723008e+00 -3.569067576e+00 -3.866791959e+00 3.06 -2.873941906e+00 -3.523883870e+00 -3.829267677e+00 3.08 -2.818405360e+00 -3.477372610e+00 -3.789587586e+00 3.10 -2.763195758e+00 -3.429712759e+00 -3.747979094e+00 3.12 -2.708387826e+00 -3.381070382e+00 -3.704654107e+00 3.14 -2.654049176e+00 -3.331599458e+00 -3.659809965e+00 3.16 -2.600240824e+00 -3.281442647e+00 -3.613630317e+00 3.18 -2.547017669e+00 -3.230732007e+00 -3.566285955e+00 3.20 -2.494428941e+00 -3.179589671e+00 -3.517935594e+00 3.22 -2.442518620e+00 -3.128128483e+00 -3.468726609e+00 3.24 -2.391325822e+00 -3.076452593e+00 -3.418795733e+00 3.26 -2.340885166e+00 -3.024658023e+00 -3.368269708e+00 3.28 -2.291227110e+00 -2.972833191e+00 -3.317265911e+00 3.30 -2.242378262e+00 -2.921059408e+00 -3.265892927e+00 3.32 -2.194361679e+00 -2.869411343e+00 -3.214251107e+00 3.34 -2.147197134e+00 -2.817957464e+00 -3.162518620e+00 3.36 -2.100901369e+00 -2.766760443e+00 -3.112415697e+00 3.38 -2.055488333e+00 -2.715877544e+00 -3.067224337e+00 3.40 -2.010969397e+00 -2.665360987e+00 -3.019529330e+00 3.42 -1.967353555e+00 -2.615258285e+00 -2.967407844e+00 3.44 -1.924647615e+00 -2.565612563e+00 -2.915485957e+00 3.46 -1.882856369e+00 -2.516462856e+00 -2.863818855e+00 3.48 -1.841982755e+00 -2.467844391e+00 -2.812456884e+00 3.50 -1.802028003e+00 -2.419788850e+00 -2.761445864e+00 3.52 -1.762991775e+00 -2.372324611e+00 -2.710827390e+00 3.54 -1.724872287e+00 -2.325476985e+00 -2.660639118e+00 3.56 -1.687666426e+00 -2.279268428e+00 -2.610915023e+00 3.58 -1.651369859e+00 -2.233718743e+00 -2.561685652e+00 3.60 -1.615977125e+00 -2.188845273e+00 -2.512978358e+00 3.62 -1.581481729e+00 -2.144663072e+00 -2.464817516e+00 3.64 -1.547876219e+00 -2.101185074e+00 -2.417224734e+00 3.66 -1.515152265e+00 -2.058422248e+00 -2.370219043e+00 3.68 -1.483300721e+00 -2.016383742e+00 -2.323817084e+00 3.70 -1.452311685e+00 -1.975077015e+00 -2.278033270e+00 3.72 -1.422174558e+00 -1.934507966e+00 -2.232879957e+00 3.74 -1.392878089e+00 -1.894681051e+00 -2.188367585e+00 3.76 -1.364410420e+00 -1.855599391e+00 -2.144504826e+00 3.78 -1.336759122e+00 -1.817264875e+00 -2.101298711e+00 3.80 -1.309911230e+00 -1.779678254e+00 -2.058754756e+00 3.82 -1.283853274e+00 -1.742839227e+00 -2.016877078e+00 3.84 -1.258571403e+00 -1.706746529e+00 -1.975668506e+00 3.86 -1.234811591e+00 -1.671397998e+00 -1.935130676e+00 3.88 -1.220587439e+00 -1.636790654e+00 -1.895264134e+00 3.90 -1.232827311e+00 -1.602920756e+00 -1.856068421e+00 3.92 -1.230126962e+00 -1.569783869e+00 -1.817542155e+00 3.94 -1.208930365e+00 -1.537374913e+00 -1.779683114e+00 3.96 -1.188101447e+00 -1.505688218e+00 -1.742488303e+00 3.98 -1.167628093e+00 -1.474717569e+00 -1.705954025e+00 4.00 -1.147498903e+00 -1.444456251e+00 -1.670075946e+00 4.02 -1.127703196e+00 -1.414897083e+00 -1.634849148e+00 4.04 -1.108231009e+00 -1.386032457e+00 -1.600268193e+00 4.06 -1.089073082e+00 -1.357854372e+00 -1.566327167e+00 4.08 -1.070220850e+00 -1.330369575e+00 -1.533019732e+00 4.10 -1.051666412e+00 -1.304864610e+00 -1.500339167e+00 4.12 -1.033402509e+00 -1.286766528e+00 -1.468278416e+00 4.14 -1.015422490e+00 -1.276057538e+00 -1.436830119e+00 4.16 -9.977202743e-01 -1.257140059e+00 -1.405986654e+00 4.18 -9.802903115e-01 -1.234745764e+00 -1.375740164e+00 4.20 -9.631275405e-01 -1.212906797e+00 -1.346082596e+00 4.22 -9.459317520e-01 -1.191610992e+00 -1.317005722e+00 4.24 -9.219525571e-01 -1.170845847e+00 -1.288501171e+00 4.26 -8.580148958e-01 -1.150598538e+00 -1.260560450e+00 4.28 -5.742959715e-01 -1.130855933e+00 -1.233174968e+00 4.30 -3.355706423e-01 -1.111604610e+00 -1.206336059e+00 4.32 -3.287894748e-01 -1.092830867e+00 -1.180034997e+00 4.34 -3.221438204e-01 -1.074520746e+00 -1.154263017e+00 4.36 -3.156310315e-01 -1.056660050e+00 -1.129011332e+00 4.38 -3.092485043e-01 -1.039234362e+00 -1.104271146e+00 4.40 -3.029936796e-01 -1.022229073e+00 -1.080033668e+00 4.42 -2.968640417e-01 -1.005629406e+00 -1.056290127e+00 4.44 -2.908571191e-01 -9.894204454e-01 -1.033031780e+00 4.46 -2.849704839e-01 -9.735871709e-01 -1.010249926e+00 4.48 -2.792017516e-01 -9.581144924e-01 -9.879359140e-01 4.50 -2.735485808e-01 -9.429872894e-01 -9.660811532e-01 4.52 -2.680086729e-01 -9.281904543e-01 -9.446771186e-01 4.54 -2.625797718e-01 -9.137089387e-01 -9.237153603e-01 4.56 -2.572596633e-01 -8.995278034e-01 -9.031875093e-01 4.58 -2.520461749e-01 -8.856322715e-01 -8.830852837e-01 4.60 -2.469371752e-01 -8.720077842e-01 -8.634004937e-01 4.62 -2.419305732e-01 -8.586400596e-01 -8.441250464e-01 4.64 -2.370243185e-01 -8.455151527e-01 -8.252509503e-01 4.66 -2.322163997e-01 -8.326195175e-01 -8.067703187e-01 4.68 -2.275048450e-01 -8.199400680e-01 -7.886753734e-01 4.70 -2.228877208e-01 -8.074642403e-01 -7.709584470e-01 4.72 -2.178592282e-01 -7.942814220e-01 -7.528932677e-01 4.74 -2.060467097e-01 -7.684801673e-01 -7.249380713e-01 4.76 -1.710164006e-01 -6.893126504e-01 -6.522866340e-01 4.78 -9.246841142e-02 -4.454735168e-01 -4.280039800e-01 4.80 -1.190589935e-22 -4.165068884e-22 -3.398009585e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 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