# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = AlNb3 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 3.699032682e+05 nan nan 0.98 3.260429566e+05 nan nan 1.00 2.880159827e+05 nan nan 1.02 2.549528495e+05 nan nan 1.04 2.261338123e+05 nan nan 1.06 2.009420604e+05 3.410801074e+05 nan 1.08 1.788745816e+05 3.041669618e+05 3.559962866e+05 1.10 1.594924428e+05 2.717388114e+05 3.181731163e+05 1.12 1.424171277e+05 2.431721251e+05 2.848565007e+05 1.14 1.273455427e+05 2.179502119e+05 2.554490482e+05 1.16 1.140197277e+05 1.956398504e+05 2.294435769e+05 1.18 1.022060233e+05 1.758681524e+05 2.063979350e+05 1.20 9.171273203e+04 1.583110423e+05 1.859305086e+05 1.22 8.237656589e+04 1.426819651e+05 1.677188920e+05 1.24 7.405720873e+04 1.287424612e+05 1.514872999e+05 1.26 6.662684528e+04 1.162929432e+05 1.369953679e+05 1.28 5.997689135e+04 1.051580728e+05 1.240203596e+05 1.30 5.401732350e+04 9.518896581e+04 1.123833605e+05 1.32 4.867071751e+04 8.624946846e+04 1.019321788e+05 1.34 4.386791138e+04 7.821019176e+04 9.253097514e+04 1.36 3.954168289e+04 7.096445493e+04 8.406447858e+04 1.38 3.563158035e+04 6.442522983e+04 7.642241400e+04 1.40 3.209278127e+04 5.851560083e+04 6.950894036e+04 1.42 2.888650771e+04 5.316452201e+04 6.324619385e+04 1.44 2.597726024e+04 4.831307536e+04 5.756704475e+04 1.46 2.333515252e+04 4.390745311e+04 5.241144907e+04 1.48 2.093297384e+04 3.990244455e+04 4.772755458e+04 1.50 1.874569705e+04 3.625838899e+04 4.346933158e+04 1.52 1.675094996e+04 3.293634107e+04 3.959128469e+04 1.54 1.493035387e+04 2.990112092e+04 3.605160476e+04 1.56 1.326757439e+04 2.712510909e+04 3.281750333e+04 1.58 1.174806434e+04 2.458383811e+04 2.986023554e+04 1.60 1.035636290e+04 2.225613013e+04 2.715483611e+04 1.62 9.081295994e+03 2.012157796e+04 2.467685455e+04 1.64 7.913210635e+03 1.816359312e+04 2.240461794e+04 1.66 6.843513871e+03 1.636686380e+04 2.032010486e+04 1.68 5.863946527e+03 1.471768803e+04 1.840752164e+04 1.70 4.961737801e+03 1.320387362e+04 1.665286937e+04 1.72 4.128876069e+03 1.181382734e+04 1.503884347e+04 1.74 3.359440342e+03 1.053759156e+04 1.354846473e+04 1.76 2.640175306e+03 9.364634079e+03 1.217108896e+04 1.78 1.970770760e+03 8.284012550e+03 1.089717559e+04 1.80 1.350913205e+03 7.287575740e+03 9.718991753e+03 1.82 8.055906714e+02 6.364943034e+03 8.627036519e+03 1.84 4.436393342e+02 5.509706114e+03 7.615192425e+03 1.86 2.233859857e+02 4.715365160e+03 6.677152807e+03 1.88 9.801356229e+01 3.976741834e+03 5.807192864e+03 1.90 3.348263794e+01 3.282851577e+03 5.000155019e+03 1.92 5.405179402e+00 2.634251141e+03 4.251338042e+03 1.94 -3.350524612e+00 2.027097207e+03 3.556499835e+03 1.96 -4.484724040e+00 1.457331264e+03 2.906625196e+03 1.98 -4.632031145e+00 9.324264045e+02 2.297092242e+03 2.00 -4.784890241e+00 5.503448092e+02 1.731585292e+03 2.02 -4.940079872e+00 3.030567919e+02 1.206930154e+03 2.04 -5.095839870e+00 1.509476825e+02 7.575643478e+02 2.06 -5.251964460e+00 6.396777938e+01 4.512580960e+02 2.08 -4.970469303e+00 1.952410579e+01 2.516283175e+02 2.10 -5.130126834e+00 8.300766183e-01 1.272626274e+02 2.12 -5.284508556e+00 -4.375269092e+00 5.481976409e+01 2.14 -5.433964963e+00 -4.843612515e+00 1.732378398e+01 2.16 -5.582581920e+00 -4.964110871e+00 7.659534745e-01 2.18 -5.729540412e+00 -5.081967387e+00 -4.204421209e+00 2.20 -5.873758886e+00 -5.195492373e+00 -4.769187848e+00 2.22 -6.014231225e+00 -5.307813034e+00 -4.914003058e+00 2.24 -6.150019790e+00 -5.426831020e+00 -5.057401424e+00 2.26 -6.280897634e+00 -5.550777163e+00 -5.198262730e+00 2.28 -6.405949801e+00 -5.676620614e+00 -5.335781825e+00 2.30 -6.524402685e+00 -5.802239637e+00 -5.469511147e+00 2.32 -6.635555547e+00 -5.926902973e+00 -5.598765869e+00 2.34 -6.738755010e+00 -6.053933343e+00 -5.722557527e+00 2.36 -6.833391288e+00 -6.181969384e+00 -5.839785724e+00 2.38 -6.919390692e+00 -6.161668243e+00 -5.949352848e+00 2.40 -6.998510628e+00 -6.285956250e+00 -6.054783766e+00 2.42 -7.069977956e+00 -6.405771689e+00 -6.157227610e+00 2.44 -7.131859955e+00 -6.520534819e+00 -6.256017823e+00 2.46 -7.184024072e+00 -6.630431837e+00 -6.350570832e+00 2.48 -7.226463834e+00 -6.775639183e+00 -6.440299581e+00 2.50 -7.259269996e+00 -6.400490301e+00 -6.524668095e+00 2.52 -7.282661324e+00 -6.498123442e+00 -6.603806503e+00 2.54 -7.296867447e+00 -6.588105302e+00 -6.677476259e+00 2.56 -7.302170126e+00 -6.670232429e+00 -6.746724820e+00 2.58 -7.299485166e+00 -6.744310537e+00 -6.814385254e+00 2.60 -7.289308997e+00 -6.810790976e+00 -6.880171182e+00 2.62 -7.271933306e+00 -6.870927170e+00 -6.942145316e+00 2.64 -7.028545801e+00 -6.924664160e+00 -6.999097282e+00 2.66 -7.000029539e+00 -6.971963654e+00 -7.050925970e+00 2.68 -6.964185389e+00 -7.012859401e+00 -7.098710343e+00 2.70 -6.921238036e+00 -7.047441092e+00 -7.142370109e+00 2.72 -6.871415438e+00 -7.075856612e+00 -7.181756018e+00 2.74 -6.814929274e+00 -7.098302244e+00 -7.216775619e+00 2.76 -6.751976729e+00 -7.114912400e+00 -6.812365221e+00 2.78 -6.682729885e+00 -7.124229902e+00 -6.842388597e+00 2.80 -6.607188688e+00 -7.125805382e+00 -6.866216585e+00 2.82 -6.525381970e+00 -7.120295106e+00 -6.883716320e+00 2.84 -6.437380272e+00 -7.107967298e+00 -6.894920652e+00 2.86 -6.343226995e+00 -7.088989156e+00 -6.899874924e+00 2.88 -6.243668553e+00 -7.063535575e+00 -6.899010256e+00 2.90 -6.139271837e+00 -7.031784122e+00 -6.892818221e+00 2.92 -6.030140593e+00 -6.993911752e+00 -6.881471888e+00 2.94 -5.916395091e+00 -6.950091860e+00 -6.865156339e+00 2.96 -5.800264673e+00 -6.900474562e+00 -6.844068814e+00 2.98 -5.683146631e+00 -6.845202325e+00 -6.818414124e+00 3.00 -5.565060275e+00 -6.784409892e+00 -6.788395778e+00 3.02 -5.446022428e+00 -6.718217858e+00 -6.754230435e+00 3.04 -5.326046958e+00 -6.647242371e+00 -6.716125731e+00 3.06 -5.205146708e+00 -6.572038771e+00 -6.674296976e+00 3.08 -5.083333685e+00 -6.492677156e+00 -6.628946851e+00 3.10 -4.960624190e+00 -6.409218755e+00 -6.580287784e+00 3.12 -4.837042081e+00 -6.321727582e+00 -6.528515031e+00 3.14 -4.713630989e+00 -6.231459356e+00 -6.473823427e+00 3.16 -4.591205474e+00 -6.139618328e+00 -6.416394848e+00 3.18 -4.469790161e+00 -6.046313020e+00 -6.356403558e+00 3.20 -4.349417595e+00 -5.951605271e+00 -6.293263553e+00 3.22 -4.230087560e+00 -5.855552325e+00 -6.226728788e+00 3.24 -4.111480945e+00 -5.758210202e+00 -6.157255875e+00 3.26 -3.993421834e+00 -5.659630160e+00 -6.084928165e+00 3.28 -3.875959250e+00 -5.559864491e+00 -6.009826033e+00 3.30 -3.759153365e+00 -5.458961113e+00 -5.932018075e+00 3.32 -3.643074182e+00 -5.356968377e+00 -5.851565681e+00 3.34 -3.527803216e+00 -5.253937124e+00 -5.768528321e+00 3.36 -3.413435360e+00 -5.149914003e+00 -5.682955716e+00 3.38 -3.300075072e+00 -5.044949747e+00 -5.594894129e+00 3.40 -3.187845091e+00 -4.939093397e+00 -5.504372621e+00 3.42 -3.076880398e+00 -4.832283495e+00 -5.411384328e+00 3.44 -2.967333748e+00 -4.724412160e+00 -5.315956592e+00 3.46 -2.859377631e+00 -4.615508551e+00 -5.218106692e+00 3.48 -2.753442675e+00 -4.505607014e+00 -5.117844430e+00 3.50 -2.649901766e+00 -4.394972630e+00 -5.015529975e+00 3.52 -2.549067197e+00 -4.284338753e+00 -4.912211610e+00 3.54 -2.451290809e+00 -4.173801108e+00 -4.807972802e+00 3.56 -2.356959829e+00 -4.063406722e+00 -4.702826220e+00 3.58 -2.266495397e+00 -3.953205080e+00 -4.596770361e+00 3.60 -2.180360110e+00 -3.843260429e+00 -4.489821161e+00 3.62 -2.099128584e+00 -3.734183733e+00 -4.382955621e+00 3.64 -2.023270119e+00 -3.626251660e+00 -4.276661189e+00 3.66 -1.953295994e+00 -3.519507878e+00 -4.170921175e+00 3.68 -1.889450748e+00 -3.414000577e+00 -4.065716348e+00 3.70 -1.827863838e+00 -3.309785667e+00 -3.961031057e+00 3.72 -1.767129736e+00 -3.206928929e+00 -3.856845828e+00 3.74 -1.707260786e+00 -3.105666279e+00 -3.753143709e+00 3.76 -1.648282608e+00 -3.006202667e+00 -3.649906099e+00 3.78 -1.590227086e+00 -2.908671672e+00 -3.547109817e+00 3.80 -1.533090714e+00 -2.813221235e+00 -3.444736272e+00 3.82 -1.476824841e+00 -2.720017463e+00 -3.342761470e+00 3.84 -1.421468572e+00 -2.629238103e+00 -3.241153208e+00 3.86 -1.367213573e+00 -2.541087699e+00 -3.139881679e+00 3.88 -1.314055473e+00 -2.455780703e+00 -3.039009600e+00 3.90 -1.261558834e+00 -2.373517773e+00 -2.938694113e+00 3.92 -1.208863184e+00 -2.292785582e+00 -2.838953932e+00 3.94 -1.158051647e+00 -2.212665394e+00 -2.739781459e+00 3.96 -1.107761934e+00 -2.133167972e+00 -2.641120416e+00 3.98 -1.058219684e+00 -2.054312854e+00 -2.542976707e+00 4.00 -1.009110234e+00 -1.976114918e+00 -2.445366223e+00 4.02 -9.573436516e-01 -1.898603420e+00 -2.348309457e+00 4.04 -9.037780676e-01 -1.821796868e+00 -2.251831207e+00 4.06 -8.564873512e-01 -1.745740483e+00 -2.155957069e+00 4.08 -8.289083240e-01 -1.670486381e+00 -2.060724180e+00 4.10 -8.246475099e-01 -1.595995434e+00 -1.966165793e+00 4.12 -8.169171608e-01 -1.412832389e+00 -1.872331923e+00 4.14 -7.744068404e-01 -1.341359960e+00 -1.779273063e+00 4.16 -6.665999043e-01 -1.270104627e+00 -1.687040237e+00 4.18 -5.048757672e-01 -1.199229400e+00 -1.595732708e+00 4.20 -3.235952382e-01 -1.131300849e+00 -1.505354254e+00 4.22 -1.547452986e-01 -1.064966669e+00 -1.416130790e+00 4.24 -3.075537538e-02 -9.936938856e-01 -1.328289645e+00 4.26 2.645816822e-01 -9.145320883e-01 -1.240005303e+00 4.28 2.956456708e-01 -8.527328611e-01 -1.158833824e+00 4.30 2.889695716e-01 -8.384069797e-01 -1.073145522e+00 4.32 2.603235043e-01 -7.999473862e-01 -9.724780152e-01 4.34 2.237196203e-01 -6.307519751e-01 -9.252430650e-01 4.36 1.841182362e-01 -3.692597530e-01 -9.018957066e-01 4.38 1.400609515e-01 -1.378717501e-01 -7.249386685e-01 4.40 9.821046150e-02 -7.369741109e-04 -4.118017956e-01 4.42 6.252392391e-02 5.090859140e-02 -1.426770503e-01 4.44 3.475006932e-02 5.293570729e-02 -8.768635576e-03 4.46 1.526574600e-02 2.573499676e-02 1.661414787e-02 4.48 3.798615682e-03 -2.800647965e-03 -7.456233272e-03 4.50 1.650893569e-06 -2.071784448e-02 -3.107783337e-02 4.52 0.000000000e+00 -3.180926247e-02 -4.771389370e-02 4.54 0.000000000e+00 -4.451599122e-02 -6.677398684e-02 4.56 0.000000000e+00 -5.826742244e-02 -8.740113366e-02 4.58 0.000000000e+00 -7.216176553e-02 -1.082426483e-01 4.60 0.000000000e+00 -8.554211947e-02 -1.283131792e-01 4.62 0.000000000e+00 -9.795084690e-02 -1.469262704e-01 4.64 0.000000000e+00 -1.090886896e-01 -1.636330344e-01 4.66 0.000000000e+00 -1.187790194e-01 -1.781685291e-01 4.68 0.000000000e+00 -1.269362527e-01 -1.904043790e-01 4.70 0.000000000e+00 -1.335377899e-01 -2.003066849e-01 4.72 0.000000000e+00 -1.385992777e-01 -2.078989165e-01 4.74 0.000000000e+00 -1.421527331e-01 -2.132290997e-01 4.76 0.000000000e+00 1.778025968e-03 2.667038952e-03 4.78 0.000000000e+00 1.794597814e-04 2.691896720e-04 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 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