# 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--ipr2 # composition = MoXe3 # 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 1.784027823e+04 nan nan 0.98 1.648667023e+04 nan nan 1.00 1.522690033e+04 nan nan 1.02 1.387471003e+04 nan nan 1.04 1.284658908e+04 nan nan 1.06 1.196459833e+04 1.690381870e+04 nan 1.08 1.121097744e+04 1.584410904e+04 1.753047855e+04 1.10 1.056323837e+04 1.487119502e+04 1.622566472e+04 1.12 1.000167768e+04 1.396500790e+04 1.517606375e+04 1.14 9.507073163e+03 1.310942352e+04 1.425459954e+04 1.16 9.061933932e+03 1.229275008e+04 1.343906805e+04 1.18 8.655236012e+03 1.141691191e+04 1.271076910e+04 1.20 8.278515112e+03 1.074990370e+04 1.205333845e+04 1.22 7.924768633e+03 1.016138248e+04 1.145343765e+04 1.24 7.587105828e+03 9.636787104e+03 1.089807926e+04 1.26 7.258848798e+03 9.165428614e+03 1.037753132e+04 1.28 6.935350644e+03 8.738585614e+03 9.885809382e+03 1.30 6.615302908e+03 8.347500982e+03 9.417229631e+03 1.32 6.297971576e+03 7.983878810e+03 8.966525258e+03 1.34 5.982738801e+03 7.642231063e+03 8.527861150e+03 1.36 5.668965850e+03 7.318808225e+03 8.048473138e+03 1.38 5.356041389e+03 7.010295446e+03 7.658082371e+03 1.40 5.043629761e+03 6.713428842e+03 7.295472170e+03 1.42 4.731587303e+03 6.424965998e+03 6.957542081e+03 1.44 4.419875057e+03 6.141702330e+03 6.641240074e+03 1.46 4.108476091e+03 5.861135716e+03 6.343556475e+03 1.48 3.797337562e+03 5.579250751e+03 6.061444398e+03 1.50 3.486406047e+03 5.305685731e+03 5.791946127e+03 1.52 3.175904863e+03 5.036384749e+03 5.532497809e+03 1.54 2.861439965e+03 4.770938193e+03 5.281425827e+03 1.56 2.484733855e+03 4.508652393e+03 5.037657796e+03 1.58 2.214876944e+03 4.248836537e+03 4.800115443e+03 1.60 1.976749466e+03 3.990968043e+03 4.567714999e+03 1.62 1.766965998e+03 3.734650847e+03 4.339373389e+03 1.64 1.582665022e+03 3.479074685e+03 4.114034305e+03 1.66 1.421005191e+03 3.189070168e+03 3.890640544e+03 1.68 1.279144032e+03 2.950228368e+03 3.668323935e+03 1.70 1.154217402e+03 2.723347463e+03 3.447197453e+03 1.72 1.043341604e+03 2.503911707e+03 3.221792290e+03 1.74 9.437831216e+02 2.302331075e+03 3.009013060e+03 1.76 8.534129757e+02 2.112694281e+03 2.801296477e+03 1.78 7.710759000e+02 1.933752085e+03 2.598072553e+03 1.80 6.958681391e+02 1.764252305e+03 2.398761356e+03 1.82 6.268640364e+02 1.602949092e+03 2.202758259e+03 1.84 5.631255349e+02 1.448588690e+03 2.009516693e+03 1.86 5.037048304e+02 1.299977510e+03 1.818541528e+03 1.88 4.477011185e+02 1.156208149e+03 1.629342057e+03 1.90 3.954563606e+02 1.019954279e+03 1.446504770e+03 1.92 3.249539688e+02 8.341243917e+02 1.184986188e+03 1.94 2.809125099e+02 7.190824335e+02 1.025922076e+03 1.96 2.419481064e+02 6.177379738e+02 8.842573925e+02 1.98 2.076803274e+02 5.289089910e+02 7.587827706e+02 2.00 1.777167556e+02 4.514169738e+02 6.482932366e+02 2.02 1.516433524e+02 3.840830586e+02 5.515901302e+02 2.04 1.291415653e+02 3.257302357e+02 4.674744606e+02 2.06 1.098011679e+02 2.753275344e+02 3.947477565e+02 2.08 9.321678143e+01 2.320258569e+02 3.322123148e+02 2.10 7.900341436e+01 1.949902726e+02 2.786745620e+02 2.12 6.680185825e+01 1.633723663e+02 2.329194571e+02 2.14 5.630337463e+01 1.363645268e+02 1.937847908e+02 2.16 4.727653874e+01 1.133263322e+02 1.603503005e+02 2.18 3.959244333e+01 9.384571629e+01 1.320895455e+02 2.20 3.314004148e+01 7.759522113e+01 1.085026788e+02 2.22 2.776741587e+01 6.423898549e+01 8.909409280e+01 2.24 2.337636730e+01 5.337503245e+01 7.335082407e+01 2.26 1.984665148e+01 4.466364697e+01 6.077146979e+01 2.28 1.703711154e+01 3.778071361e+01 5.091842157e+01 2.30 1.480057300e+01 3.238975897e+01 4.329487562e+01 2.32 1.301020732e+01 2.815811306e+01 3.737463961e+01 2.34 1.155099703e+01 2.475741954e+01 3.267013588e+01 2.36 1.030743167e+01 2.187570477e+01 2.871343338e+01 2.38 9.228966022e+00 1.938905971e+01 2.529570256e+01 2.40 8.301757673e+00 1.724373494e+01 2.236545052e+01 2.42 7.510102271e+00 1.541919791e+01 1.987441075e+01 2.44 6.837522306e+00 1.387637582e+01 1.778044404e+01 2.46 6.266017598e+00 1.258406131e+01 1.604001261e+01 2.48 5.778237277e+00 1.150276875e+01 1.458550273e+01 2.50 5.357927885e+00 1.059171111e+01 1.338794659e+01 2.52 4.988719388e+00 9.815613160e+00 1.239907035e+01 2.54 4.654632280e+00 9.142741312e+00 1.155965443e+01 2.56 4.343257661e+00 8.541558052e+00 1.080878506e+01 2.58 4.047335550e+00 7.985196189e+00 1.010216406e+01 2.60 3.769821163e+00 7.467560316e+00 9.431336960e+00 2.62 3.515803953e+00 6.987651591e+00 8.798422206e+00 2.64 3.286850600e+00 6.543700405e+00 8.205881137e+00 2.66 3.078219005e+00 6.132525749e+00 7.655429970e+00 2.68 2.884372314e+00 5.750989791e+00 7.148667260e+00 2.70 2.702306930e+00 5.394646258e+00 6.686374525e+00 2.72 2.530498870e+00 5.059934782e+00 6.267551976e+00 2.74 2.368811690e+00 4.746096301e+00 5.889956457e+00 2.76 2.217270489e+00 4.452936610e+00 5.549783406e+00 2.78 2.075754859e+00 4.181179639e+00 5.241756794e+00 2.80 1.941573702e+00 3.931760411e+00 4.957315980e+00 2.82 1.814266066e+00 3.704028418e+00 4.693166305e+00 2.84 1.693734890e+00 3.496013800e+00 4.446771803e+00 2.86 1.579888728e+00 3.305461160e+00 4.215852402e+00 2.88 1.472751226e+00 3.129819450e+00 3.998529638e+00 2.90 1.372102014e+00 2.966178776e+00 3.793198493e+00 2.92 1.277441263e+00 2.812045272e+00 3.598128788e+00 2.94 1.188217965e+00 2.664906008e+00 3.410979705e+00 2.96 1.103901199e+00 2.522361640e+00 3.228908099e+00 2.98 1.023994777e+00 2.382251809e+00 3.049167645e+00 3.00 9.480546871e-01 2.242656312e+00 2.870407341e+00 3.02 8.765468927e-01 2.101819057e+00 2.693793948e+00 3.04 8.108252038e-01 1.959439292e+00 2.522571482e+00 3.06 7.523147455e-01 1.817518098e+00 2.360203609e+00 3.08 7.024587169e-01 1.678256745e+00 2.210331266e+00 3.10 6.623666723e-01 1.543783633e+00 2.076275319e+00 3.12 6.290570861e-01 1.414713856e+00 1.954705799e+00 3.14 5.993133135e-01 1.292450733e+00 1.842790992e+00 3.16 5.707696039e-01 1.177898389e+00 1.739773069e+00 3.18 5.409495456e-01 1.071826599e+00 1.644929203e+00 3.20 5.073692763e-01 9.750997434e-01 1.557518264e+00 3.22 4.686649225e-01 8.885519101e-01 1.476603035e+00 3.24 4.265852753e-01 8.125520941e-01 1.400853573e+00 3.26 3.834568532e-01 7.434472041e-01 1.328640158e+00 3.28 3.416941313e-01 6.806536233e-01 1.258307639e+00 3.30 3.037783842e-01 6.241673313e-01 1.188197504e+00 3.32 2.713907103e-01 5.735825301e-01 1.116662108e+00 3.34 2.431336631e-01 5.284759324e-01 1.042114464e+00 3.36 2.185308617e-01 4.883287309e-01 9.644746732e-01 3.38 1.970509775e-01 4.525559636e-01 8.853287930e-01 3.40 1.781467211e-01 4.205775301e-01 8.063421316e-01 3.42 1.612525764e-01 3.918485853e-01 7.291610785e-01 3.44 1.457892185e-01 3.659155474e-01 6.554471279e-01 3.46 1.308004706e-01 3.424008097e-01 5.869121317e-01 3.48 1.159242913e-01 3.209620048e-01 5.247914058e-01 3.50 1.013910025e-01 3.012869062e-01 4.691697881e-01 3.52 8.737523060e-02 2.830920030e-01 4.199685241e-01 3.54 7.408652027e-02 2.662368423e-01 3.771005085e-01 3.56 6.175814731e-02 2.505591379e-01 3.404692957e-01 3.58 5.062933796e-02 2.355732372e-01 3.097343676e-01 3.60 3.972802207e-02 2.207286851e-01 2.811500418e-01 3.62 2.820276040e-02 2.054493013e-01 2.533640176e-01 3.64 1.628308686e-02 1.891525541e-01 2.262031312e-01 3.66 4.355660699e-03 1.713006204e-01 1.997732599e-01 3.68 -7.203831186e-03 1.516440625e-01 1.743236356e-01 3.70 -1.811961845e-02 1.312134375e-01 1.501007658e-01 3.72 -2.818623751e-02 1.113944299e-01 1.273436675e-01 3.74 -3.718662990e-02 9.330100956e-02 1.062825005e-01 3.76 -4.485850398e-02 7.797851565e-02 8.713727913e-02 3.78 -5.088217628e-02 6.645865383e-02 7.011469350e-02 3.80 -5.488115373e-02 5.934415088e-02 5.530764714e-02 3.82 -5.642882679e-02 5.392670311e-02 4.263667870e-02 3.84 -5.513158375e-02 4.932858548e-02 3.200359506e-02 3.86 -5.107755879e-02 4.530184371e-02 2.327967634e-02 3.88 -4.467472132e-02 4.150787552e-02 1.620085719e-02 3.90 -3.635143911e-02 3.761952577e-02 1.047073015e-02 3.92 -2.652948199e-02 3.351877026e-02 5.800651303e-03 3.94 -1.561848193e-02 2.919195354e-02 2.076033271e-03 3.96 -4.009987012e-03 2.467324041e-02 -4.058503467e-05 3.98 7.927661195e-03 2.022789321e-02 -6.335442882e-05 4.00 1.985214868e-02 1.610992316e-02 2.024493984e-03 4.02 3.145048212e-02 1.250839560e-02 5.727385277e-03 4.04 4.255094783e-02 9.522570766e-03 1.006028867e-02 4.06 5.309820647e-02 7.167278048e-03 1.373588103e-02 4.08 6.297963062e-02 5.463908769e-03 1.556046214e-02 4.10 7.208901159e-02 4.472547630e-03 1.504508591e-02 4.12 8.027593950e-02 4.161171810e-03 1.225854322e-02 4.14 8.734602999e-02 4.498219515e-03 7.612964852e-03 4.16 9.308226346e-02 5.463633187e-03 1.678810843e-03 4.18 9.727015500e-02 7.051987153e-03 -4.964028994e-03 4.20 9.977372945e-02 9.273419458e-03 -1.183043103e-02 4.22 1.009264306e-01 1.215356327e-02 -1.858278736e-02 4.24 1.012660923e-01 1.573292686e-02 -2.501776080e-02 4.26 1.013025553e-01 2.006668748e-02 -3.074596730e-02 4.28 1.015172699e-01 2.523475234e-02 -3.520046116e-02 4.30 1.022804809e-01 3.117966110e-02 -3.806956977e-02 4.32 1.038443717e-01 3.763260854e-02 -3.931006239e-02 4.34 1.064425913e-01 4.430437300e-02 -3.885777105e-02 4.36 1.103202904e-01 5.090098634e-02 -3.660949893e-02 4.38 1.156512123e-01 5.712571264e-02 -3.243008585e-02 4.40 1.222243182e-01 6.268225635e-02 -2.726051286e-02 4.42 1.297482353e-01 6.727883175e-02 -2.206555563e-02 4.44 1.379258938e-01 7.063484353e-02 -1.711771023e-02 4.46 1.464356597e-01 7.254830428e-02 -1.268324466e-02 4.48 1.549112819e-01 7.306931605e-02 -9.021875426e-03 4.50 1.629389872e-01 7.234112257e-02 -6.351346291e-03 4.52 1.701358296e-01 7.067940049e-02 -4.597097384e-03 4.54 1.761255605e-01 6.847442687e-02 -3.536287266e-03 4.56 1.805248443e-01 6.610061073e-02 -2.946778411e-03 4.58 1.829620838e-01 6.391550189e-02 -2.607562271e-03 4.60 1.830983367e-01 6.226401675e-02 -2.297004448e-03 4.62 1.808375063e-01 6.148626926e-02 -1.791350786e-03 4.64 1.762907524e-01 6.190285265e-02 -8.630113739e-04 4.66 1.696775377e-01 6.364516999e-02 7.209186873e-04 4.68 1.613355573e-01 6.675717269e-02 3.199635186e-03 4.70 1.517238629e-01 7.129175828e-02 6.819747212e-03 4.72 1.414061909e-01 7.725858070e-02 1.175834402e-02 4.74 1.311513688e-01 8.452617005e-02 1.796014194e-02 4.76 1.218000576e-01 9.292910341e-02 2.531666790e-02 4.78 1.139738656e-01 1.022916178e-01 3.371396654e-02 4.80 1.079906638e-01 1.124233513e-01 4.303136267e-02 4.82 1.038056377e-01 1.231159576e-01 5.314001041e-02 4.84 1.011952626e-01 1.341255727e-01 6.390167827e-02 4.86 9.982243450e-02 1.451621337e-01 7.516776317e-02 4.88 9.927389836e-02 1.559102665e-01 8.677822056e-02 4.90 9.914120152e-02 1.660328715e-01 9.856110481e-02 4.92 9.922844491e-02 1.751750530e-01 1.103323979e-01 4.94 9.944813556e-02 1.829667339e-01 1.219007067e-01 4.96 9.976610398e-02 1.890177711e-01 1.330496374e-01 4.98 1.001935146e-01 1.929429600e-01 1.435343066e-01 5.00 1.007338456e-01 1.943853480e-01 1.530868817e-01 5.02 1.013870200e-01 1.931740096e-01 1.614236170e-01 5.04 1.021877258e-01 1.894912619e-01 1.682546389e-01 5.06 1.031573979e-01 1.835910150e-01 1.732965708e-01 5.08 1.036535266e-01 1.757469685e-01 1.762868982e-01 5.10 1.034497826e-01 1.662439008e-01 1.769995020e-01 5.12 1.023804718e-01 1.553739110e-01 1.752645454e-01 5.14 1.002504142e-01 1.434509369e-01 1.710155705e-01 5.16 9.683234536e-02 1.309871007e-01 1.646283733e-01 5.18 9.192602487e-02 1.185652031e-01 1.567486635e-01 5.20 8.558941171e-02 1.066840040e-01 1.479946905e-01 5.22 7.797119026e-02 9.572293936e-02 1.389233433e-01 5.24 6.926173926e-02 8.594672678e-02 1.300133712e-01 5.26 5.970239590e-02 7.752948643e-02 1.216590660e-01 5.28 4.958834126e-02 7.057046435e-02 1.141728587e-01 5.30 3.926610766e-02 6.511541984e-02 1.077953117e-01 5.32 2.912663006e-02 6.118023652e-02 1.027099827e-01 5.34 1.959545495e-02 5.877540970e-02 9.906243867e-02 5.36 1.110844689e-02 5.789416977e-02 9.691315667e-02 5.38 3.882898445e-03 5.812042716e-02 9.607905772e-02 5.40 -2.120953649e-03 5.888621881e-02 9.635410287e-02 5.42 -6.970457287e-03 6.010562960e-02 9.757065377e-02 5.44 -1.074883644e-02 6.170820751e-02 9.958901627e-02 5.46 -1.355505553e-02 6.362844168e-02 1.022887304e-01 5.48 -1.550198217e-02 6.580377950e-02 1.055619121e-01 5.50 -1.671348860e-02 6.817278511e-02 1.093073581e-01 5.52 -1.732065434e-02 7.067365349e-02 1.134255581e-01 5.54 -1.745658851e-02 7.324321048e-02 1.178147285e-01 5.56 -1.737317142e-02 7.581623467e-02 1.223675833e-01 5.58 -1.728382694e-02 7.831896908e-02 1.269585452e-01 5.60 -1.718356150e-02 8.065374591e-02 1.314176798e-01 5.62 -1.706472456e-02 8.271667906e-02 1.355577625e-01 5.64 -1.691965342e-02 8.440144592e-02 1.391796139e-01 5.66 -1.674063253e-02 8.560043002e-02 1.420739735e-01 5.68 -1.651974551e-02 8.620635611e-02 1.440249222e-01 5.70 -1.624876426e-02 8.611434846e-02 1.448148643e-01 5.72 -1.591900136e-02 8.522457575e-02 1.442313226e-01 5.74 -1.552113596e-02 8.344509218e-02 1.420748950e-01 5.76 -1.504509024e-02 8.069491151e-02 1.381684407e-01 5.78 -1.448080551e-02 7.691430498e-02 1.323790630e-01 5.80 -1.383368734e-02 7.218528085e-02 1.248269823e-01 5.82 -1.312287617e-02 6.670369783e-02 1.158428305e-01 5.84 -1.236856002e-02 6.066445125e-02 1.057726335e-01 5.86 -1.159181020e-02 5.425381343e-02 9.496102936e-02 5.88 -1.081472799e-02 4.764626479e-02 8.374120033e-02 5.90 -1.006051039e-02 4.100290194e-02 7.242712087e-02 5.92 -9.353424434e-03 3.447081614e-02 6.130739237e-02 5.94 -8.718714989e-03 2.818352732e-02 5.064133463e-02 5.96 -8.182475519e-03 2.226216735e-02 4.065708127e-02 5.98 -7.771430935e-03 1.681754543e-02 3.155223314e-02 6.00 -7.502639499e-03 1.195120940e-02 2.349527990e-02