# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = U3Xe # 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 1.893100507e+03 nan nan 0.98 1.680748877e+03 nan nan 1.00 1.486909593e+03 nan nan 1.02 1.309464923e+03 nan nan 1.04 1.146350037e+03 nan nan 1.06 9.948793988e+02 1.873244044e+03 nan 1.08 8.534065079e+02 1.698031322e+03 1.678886002e+03 1.10 6.941367372e+02 1.524238984e+03 1.563107400e+03 1.12 5.781749287e+02 1.351603699e+03 1.458717572e+03 1.14 4.843482946e+02 1.180438380e+03 1.363246897e+03 1.16 4.087824808e+02 1.010437679e+03 1.274129447e+03 1.18 3.483594643e+02 8.121641120e+02 1.188883782e+03 1.20 3.004549751e+02 6.778067994e+02 1.106359509e+03 1.22 2.627072454e+02 5.661611042e+02 1.025734727e+03 1.24 2.328418620e+02 4.748933486e+02 9.465510838e+02 1.26 2.092215064e+02 4.010756969e+02 8.682879114e+02 1.28 1.909244891e+02 3.427317842e+02 7.906557227e+02 1.30 1.768755131e+02 2.966425131e+02 7.136611561e+02 1.32 1.659644436e+02 2.599400061e+02 6.374100347e+02 1.34 1.570319977e+02 2.307812296e+02 5.616327270e+02 1.36 1.490956687e+02 2.080237413e+02 4.703689964e+02 1.38 1.418835728e+02 1.905709059e+02 4.080483766e+02 1.40 1.349634607e+02 1.773402039e+02 3.543731979e+02 1.42 1.282267412e+02 1.672182305e+02 3.092559603e+02 1.44 1.215766259e+02 1.589142345e+02 2.715844050e+02 1.46 1.149442183e+02 1.516413114e+02 2.403934488e+02 1.48 1.083020654e+02 1.449268473e+02 2.146664809e+02 1.50 1.016421151e+02 1.386434066e+02 1.933497450e+02 1.52 9.504659519e+01 1.326924675e+02 1.754926093e+02 1.54 8.864754496e+01 1.270263120e+02 1.604859041e+02 1.56 8.265096482e+01 1.216179909e+02 1.480015890e+02 1.58 7.723538268e+01 1.164058277e+02 1.377632457e+02 1.60 7.243239515e+01 1.113782510e+02 1.294887451e+02 1.62 6.816533341e+01 1.065586053e+02 1.228383433e+02 1.64 6.432026602e+01 1.019571088e+02 1.174096863e+02 1.66 6.072622765e+01 9.734305381e+01 1.123810972e+02 1.68 5.743722056e+01 9.310722642e+01 1.078719007e+02 1.70 5.431242267e+01 8.899850327e+01 1.033477093e+02 1.72 5.128937137e+01 8.494503458e+01 9.873125680e+01 1.74 4.832917637e+01 8.086693839e+01 9.399850780e+01 1.76 4.543372146e+01 7.674538079e+01 8.919096105e+01 1.78 4.262149555e+01 7.261030011e+01 8.439777901e+01 1.80 3.991716112e+01 6.850705260e+01 7.967968225e+01 1.82 3.733151941e+01 6.447186229e+01 7.501164742e+01 1.84 3.487375413e+01 6.052074904e+01 7.041271469e+01 1.86 3.255177869e+01 5.667388583e+01 6.592799614e+01 1.88 3.039155190e+01 5.297194613e+01 6.159714751e+01 1.90 2.838018269e+01 4.944707668e+01 5.745429229e+01 1.92 2.649210306e+01 4.611110762e+01 5.356392201e+01 1.94 2.470975652e+01 4.298100580e+01 4.999368164e+01 1.96 2.300536734e+01 4.005207963e+01 4.674552209e+01 1.98 2.137841804e+01 3.730956514e+01 4.377463725e+01 2.00 1.985417277e+01 3.474022158e+01 4.102620267e+01 2.02 1.844788134e+01 3.233535954e+01 3.847009435e+01 2.04 1.715013599e+01 3.009258152e+01 3.609881553e+01 2.06 1.596270277e+01 2.800885851e+01 3.391139134e+01 2.08 1.487290711e+01 2.607393323e+01 3.189922304e+01 2.10 1.384254006e+01 2.418529784e+01 3.003502498e+01 2.12 1.283870693e+01 2.248324359e+01 2.830233505e+01 2.14 1.183048108e+01 2.087780065e+01 2.667728854e+01 2.16 1.067587482e+01 1.937744292e+01 2.514005659e+01 2.18 9.687276782e+00 1.799400222e+01 2.367845980e+01 2.20 8.743018129e+00 1.673423201e+01 2.228108850e+01 2.22 7.842783452e+00 1.557520898e+01 2.093386588e+01 2.24 6.997112596e+00 1.450644174e+01 1.963045893e+01 2.26 6.210670916e+00 1.351671562e+01 1.836371629e+01 2.28 5.480974208e+00 1.258970148e+01 1.712736920e+01 2.30 4.674867840e+00 1.171020796e+01 1.592356905e+01 2.32 3.866819435e+00 1.086357746e+01 1.475715814e+01 2.34 3.154231056e+00 1.003794192e+01 1.363371907e+01 2.36 2.539502554e+00 9.228046709e+00 1.254775063e+01 2.38 2.020060119e+00 8.438008719e+00 1.148897536e+01 2.40 1.584817103e+00 7.675618060e+00 1.046447164e+01 2.42 1.212749399e+00 6.864867354e+00 9.359256259e+00 2.44 8.881676637e-01 6.209348380e+00 8.480479845e+00 2.46 6.007635511e-01 5.619802774e+00 7.689671064e+00 2.48 3.412063397e-01 5.090042701e+00 6.988755671e+00 2.50 9.785425359e-02 4.603939643e+00 6.372056257e+00 2.52 -1.372694665e-01 4.153295340e+00 5.827143248e+00 2.54 -3.651277680e-01 3.735810462e+00 5.339793834e+00 2.56 -5.798494019e-01 3.212117256e+00 4.884471173e+00 2.58 -7.723631880e-01 2.647474686e+00 4.335359486e+00 2.60 -9.332921106e-01 2.117850259e+00 3.823601477e+00 2.62 -1.056729053e+00 1.642305317e+00 3.331216357e+00 2.64 -1.144596661e+00 1.221194395e+00 2.855293833e+00 2.66 -1.204750113e+00 8.470447816e-01 2.393565866e+00 2.68 -1.242955115e+00 5.176576040e-01 1.944770452e+00 2.70 -1.262202236e+00 2.317077425e-01 1.514500798e+00 2.72 -1.264241703e+00 -1.450340042e-02 1.117275853e+00 2.74 -1.251150905e+00 -2.235231490e-01 7.634882136e-01 2.76 -1.225124973e+00 -4.000195533e-01 4.540866670e-01 2.78 -1.191057064e+00 -5.490050644e-01 1.862761475e-01 2.80 -1.149936689e+00 -6.741337353e-01 -4.953945513e-02 2.82 -1.103548731e+00 -7.784406967e-01 -2.571579879e-01 2.84 -1.055814761e+00 -8.645543207e-01 -4.395698701e-01 2.86 -1.011445875e+00 -9.337326501e-01 -6.010086863e-01 2.88 -9.744392218e-01 -9.861433271e-01 -7.444053182e-01 2.90 -9.477538962e-01 -1.022111687e+00 -8.716893116e-01 2.92 -9.326817432e-01 -1.044194408e+00 -9.850295278e-01 2.94 -9.291341033e-01 -1.055474766e+00 -1.086099216e+00 2.96 -9.362709377e-01 -1.059326606e+00 -1.175420198e+00 2.98 -9.525975398e-01 -1.059304543e+00 -1.252317857e+00 3.00 -9.750454906e-01 -1.059222878e+00 -1.314699283e+00 3.02 -1.002234332e+00 -1.064220900e+00 -1.359391497e+00 3.04 -1.036153169e+00 -1.076675303e+00 -1.384437884e+00 3.06 -1.078184904e+00 -1.093296679e+00 -1.389369582e+00 3.08 -1.128384995e+00 -1.110389041e+00 -1.376153592e+00 3.10 -1.184511917e+00 -1.124311390e+00 -1.350346475e+00 3.12 -1.237109828e+00 -1.129301504e+00 -1.316852551e+00 3.14 -1.277564062e+00 -1.118645933e+00 -1.278045476e+00 3.16 -1.302311788e+00 -1.092147129e+00 -1.238552426e+00 3.18 -1.309955732e+00 -1.053214172e+00 -1.202955603e+00 3.20 -1.300719696e+00 -1.006324691e+00 -1.174691552e+00 3.22 -1.276359741e+00 -9.577113731e-01 -1.155309203e+00 3.24 -1.240479092e+00 -9.152661589e-01 -1.144767175e+00 3.26 -1.195650625e+00 -8.791041469e-01 -1.141847078e+00 3.28 -1.143798103e+00 -8.474595584e-01 -1.144846140e+00 3.30 -1.086734816e+00 -8.206936860e-01 -1.151889834e+00 3.32 -1.025756952e+00 -7.988474582e-01 -1.161185470e+00 3.34 -9.559914867e-01 -7.818584528e-01 -1.171427273e+00 3.36 -8.758935617e-01 -7.693934884e-01 -1.180995102e+00 3.38 -7.852086330e-01 -7.608514768e-01 -1.186509181e+00 3.40 -6.837340065e-01 -7.556067646e-01 -1.184872331e+00 3.42 -5.716167529e-01 -7.529511532e-01 -1.173117539e+00 3.44 -4.498157316e-01 -7.519073249e-01 -1.148185556e+00 3.46 -3.227702842e-01 -7.520097786e-01 -1.106913183e+00 3.48 -1.960858564e-01 -7.529746997e-01 -1.048415263e+00 3.50 -7.564667709e-02 -7.545436350e-01 -9.762642058e-01 3.52 3.405812625e-02 -7.564411240e-01 -8.939605817e-01 3.54 1.307369692e-01 -7.586767143e-01 -8.059717776e-01 3.56 2.124870064e-01 -7.610071183e-01 -7.182927379e-01 3.58 2.777162138e-01 -7.618545636e-01 -6.384392937e-01 3.60 3.245103722e-01 -7.594893611e-01 -5.670919222e-01 3.62 3.515148401e-01 -7.521380437e-01 -5.025902121e-01 3.64 3.578001283e-01 -7.379391462e-01 -4.462096610e-01 3.66 3.434777331e-01 -7.144463876e-01 -3.989265012e-01 3.68 3.101904094e-01 -6.789530192e-01 -3.608620640e-01 3.70 2.615338655e-01 -6.329881622e-01 -3.319243838e-01 3.72 2.020483202e-01 -5.805145828e-01 -3.118949943e-01 3.74 1.364805538e-01 -5.260923269e-01 -3.004474371e-01 3.76 6.971088967e-02 -4.749026526e-01 -2.971647685e-01 3.78 6.655995995e-03 -4.326128016e-01 -3.015558655e-01 3.80 -4.781948692e-02 -4.045968021e-01 -3.130555961e-01 3.82 -8.893885900e-02 -3.865949710e-01 -3.309741420e-01 3.84 -1.123016417e-01 -3.760233627e-01 -3.545683382e-01 3.86 -1.164894355e-01 -3.729459167e-01 -3.830267049e-01 3.88 -1.038345528e-01 -3.771099980e-01 -4.151048702e-01 3.90 -7.705598692e-02 -3.879857722e-01 -4.493659141e-01 3.92 -3.878079200e-02 -4.039503893e-01 -4.844673645e-01 3.94 8.385614889e-03 -4.228065935e-01 -5.191649217e-01 3.96 6.177999872e-02 -4.424414958e-01 -5.521922487e-01 3.98 1.188484143e-01 -4.608260615e-01 -5.823079317e-01 4.00 1.766432509e-01 -4.759833009e-01 -6.083794711e-01 4.02 2.316548132e-01 -4.859378245e-01 -6.293514412e-01 4.04 2.824349163e-01 -4.886413555e-01 -6.441956103e-01 4.06 3.306227450e-01 -4.818756340e-01 -6.518511160e-01 4.08 3.774495191e-01 -4.634294210e-01 -6.515274703e-01 4.10 4.217138551e-01 -4.327995102e-01 -6.435906944e-01 4.12 4.615443217e-01 -3.907031689e-01 -6.280734856e-01 4.14 4.950281613e-01 -3.379174045e-01 -6.047072083e-01 4.16 5.200433354e-01 -2.753572533e-01 -5.730348836e-01 4.18 5.342464419e-01 -2.042164689e-01 -5.324345374e-01 4.20 5.350434805e-01 -1.260906434e-01 -4.821603223e-01 4.22 5.196382140e-01 -4.306426832e-02 -4.214111280e-01 4.24 4.857220773e-01 4.227367662e-02 -3.494678696e-01 4.26 4.324013221e-01 1.269084962e-01 -2.672533896e-01 4.28 3.606950368e-01 2.079765153e-01 -1.778928612e-01 4.30 2.738026585e-01 2.822044497e-01 -8.501763154e-02 4.32 1.771070371e-01 3.451359528e-01 7.878216952e-03 4.34 7.726962618e-02 3.956120028e-01 9.713526445e-02 4.36 -1.886708356e-02 4.378800857e-01 1.790253152e-01 4.38 -1.053833348e-01 4.738952049e-01 2.498660605e-01 4.40 -1.777694344e-01 5.038746750e-01 3.092589491e-01 4.42 -2.330859181e-01 5.275580080e-01 3.591515769e-01 4.44 -2.681820280e-01 5.444796413e-01 3.984439950e-01 4.46 -2.800789696e-01 5.541125055e-01 4.270875407e-01 4.48 -2.662495126e-01 5.559609741e-01 4.449195533e-01 4.50 -2.249517786e-01 5.496933437e-01 4.517068604e-01 4.52 -1.563374508e-01 5.360355588e-01 4.485347731e-01 4.54 -6.225784239e-02 5.165049301e-01 4.373115213e-01 4.56 5.387225800e-02 4.927821887e-01 4.198229612e-01 4.58 1.868791705e-01 4.666234501e-01 3.977878727e-01 4.60 3.312978093e-01 4.397650376e-01 3.730488777e-01 4.62 4.805337835e-01 4.138347011e-01 3.477732476e-01 4.64 6.277603636e-01 3.902788310e-01 3.242138297e-01 4.66 7.672307732e-01 3.702263039e-01 3.046058034e-01 4.68 8.945306885e-01 3.546041808e-01 2.911180310e-01 4.70 1.006683021e+00 3.443336571e-01 2.858729593e-01 4.72 1.102168965e+00 3.402142874e-01 2.904472202e-01 4.74 1.180424826e+00 3.421044981e-01 3.039872485e-01 4.76 1.242230216e+00 3.496800362e-01 3.247144937e-01 4.78 1.290118978e+00 3.625900090e-01 3.503786059e-01 4.80 1.327250306e+00 3.803023518e-01 3.784398407e-01 4.82 1.355890224e+00 4.019823460e-01 4.071369366e-01 4.84 1.377639728e+00 4.263866183e-01 4.352694251e-01 4.86 1.393395540e+00 4.518937470e-01 4.620152209e-01 4.88 1.403362385e+00 4.766489315e-01 4.867852594e-01 4.90 1.406955940e+00 4.986983876e-01 5.090470486e-01 4.92 1.401286351e+00 5.161572190e-01 5.281648401e-01 4.94 1.382634477e+00 5.278320983e-01 5.437693986e-01 4.96 1.347947839e+00 5.336151124e-01 5.561884291e-01 4.98 1.295098267e+00 5.336660271e-01 5.658022828e-01 5.00 1.224098427e+00 5.282554576e-01 5.730062802e-01 5.02 1.136950241e+00 5.178152596e-01 5.782366842e-01 5.04 1.036703042e+00 5.031241138e-01 5.819818983e-01 5.06 9.271228754e-01 4.851557508e-01 5.847875012e-01 5.08 8.139031850e-01 4.650059225e-01 5.872587463e-01 5.10 7.026574812e-01 4.438546647e-01 5.900648672e-01 5.12 5.974297826e-01 4.229429823e-01 5.939455430e-01 5.14 5.018437298e-01 4.035670773e-01 5.996967031e-01 5.16 4.188691193e-01 3.870563167e-01 6.077307568e-01 5.18 3.509903437e-01 3.748601226e-01 6.180613863e-01 5.20 3.003405755e-01 3.683065161e-01 6.305957123e-01 5.22 2.665457966e-01 3.673679753e-01 6.451388134e-01 5.24 2.469583048e-01 3.714507614e-01 6.613941232e-01 5.26 2.376369678e-01 3.797378603e-01 6.789652962e-01 5.28 2.343467986e-01 3.911395343e-01 6.973594657e-01 5.30 2.334071175e-01 4.042508018e-01 7.159932007e-01 5.32 2.322494079e-01 4.173312172e-01 7.342008503e-01 5.34 2.296311564e-01 4.283189041e-01 7.512440616e-01 5.36 2.255007485e-01 4.348722558e-01 7.663579448e-01 5.38 2.201290085e-01 4.364212555e-01 7.789196810e-01 5.40 2.138394764e-01 4.373145769e-01 7.883781760e-01 5.42 2.069256726e-01 4.377006924e-01 7.942260393e-01 5.44 1.996661535e-01 4.374104802e-01 7.960215773e-01 5.46 1.923397895e-01 4.362902200e-01 7.934152802e-01 5.48 1.852345516e-01 4.342022044e-01 7.861640547e-01 5.50 1.786476756e-01 4.310276390e-01 7.741514986e-01 5.52 1.729117486e-01 4.266673280e-01 7.574006442e-01 5.54 1.683574277e-01 4.210405276e-01 7.360788439e-01 5.56 1.644047714e-01 4.140839812e-01 7.105013434e-01 5.58 1.599319907e-01 4.057876762e-01 6.812549141e-01 5.60 1.549196886e-01 3.962216187e-01 6.492614179e-01 5.62 1.493634964e-01 3.854558817e-01 6.154644286e-01 5.64 1.432564773e-01 3.735419456e-01 5.807420654e-01 5.66 1.365899699e-01 3.605048711e-01 5.458586337e-01 5.68 1.293546151e-01 3.463365991e-01 5.114213243e-01 5.70 1.215410703e-01 3.309893438e-01 4.778397848e-01 5.72 1.131412085e-01 3.143715786e-01 4.452958904e-01 5.74 1.041488780e-01 2.963445846e-01 4.137194730e-01 5.76 9.456121626e-02 2.767223494e-01 3.827767643e-01 5.78 8.438436352e-02 2.552892719e-01 3.518887191e-01 5.80 7.372252303e-02 2.320983995e-01 3.206094133e-01 5.82 6.277383185e-02 2.074723767e-01 2.886589995e-01 5.84 5.175707495e-02 1.817897550e-01 2.557655911e-01 5.86 4.090443152e-02 1.554950425e-01 2.218055886e-01 5.88 3.045633213e-02 1.291099011e-01 1.869275822e-01 5.90 2.065607196e-02 1.032351774e-01 1.516321502e-01 5.92 1.174519423e-02 7.854418025e-02 1.167976156e-01 5.94 3.960065367e-03 5.576757891e-02 8.364628024e-02 5.96 -2.469876765e-03 3.567158232e-02 5.365462486e-02 5.98 -7.322111697e-03 1.903409803e-02 2.851297817e-02 6.00 -1.043450678e-02 6.483479757e-03 9.550375271e-03