# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = Au # 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 2025-07-01 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 1.323247360e+11 nan 0.78 nan nan nan nan nan nan nan nan 9.798212954e+10 nan 0.80 nan nan nan nan nan nan nan nan 7.284565402e+10 nan 0.82 nan nan nan nan nan 3.246107246e+10 nan nan 5.426541576e+10 nan 0.84 nan nan nan nan nan 2.382834671e+10 nan nan 4.056133899e+10 nan 0.86 nan nan nan nan nan 1.749782985e+10 nan nan 3.029868697e+10 nan 0.88 nan nan nan nan nan 1.276550676e+10 nan nan 2.262590456e+10 nan 0.90 nan nan nan nan nan 9.312284176e+09 nan nan 1.690893462e+10 nan 0.92 nan nan nan 1.662855145e+11 1.666261360e+11 6.761463100e+09 nan nan 1.257650039e+10 4.290258700e+10 0.94 nan 3.154339363e+10 nan 1.295487523e+11 1.298055550e+11 4.870100043e+09 3.392092139e+10 nan 9.310467207e+09 3.306163619e+10 0.96 nan 2.402906546e+10 nan 1.008757778e+11 1.010028068e+11 3.501857320e+09 2.603416088e+10 nan 6.870091474e+09 2.532909900e+10 0.98 nan 1.825909559e+10 nan 7.885981009e+10 7.884874857e+10 2.503114829e+09 2.008215912e+10 nan 5.031599564e+09 1.943515519e+10 1.00 nan 1.389840551e+10 nan 6.167019140e+10 6.160049599e+10 1.779228219e+09 1.544463765e+10 nan 3.661467854e+09 1.485484610e+10 1.02 nan 1.054657584e+10 nan 4.813783387e+10 4.802957739e+10 1.282703195e+09 1.186137787e+10 nan 2.643648619e+09 1.129945528e+10 1.04 nan 7.992141690e+09 2.586573565e+10 3.760738300e+10 3.750485951e+10 9.113682370e+08 9.074234289e+09 2.932074131e+10 1.892877965e+09 8.557524518e+09 1.06 2.956833942e+10 6.041631056e+09 2.020556434e+10 2.944370261e+10 2.934541073e+10 6.527081555e+08 6.901556004e+09 2.288166308e+10 1.343843207e+09 6.452711875e+09 1.08 2.322226979e+10 4.586939986e+09 1.578298951e+10 2.311777101e+10 2.305987617e+10 4.682212274e+08 5.229845008e+09 1.784788389e+10 9.422396407e+08 4.825847610e+09 1.10 1.814496920e+10 3.448194289e+09 1.236904126e+10 1.810417481e+10 1.807671153e+10 3.374078335e+08 3.918523260e+09 1.390444045e+10 6.535529477e+08 3.599498001e+09 1.12 1.419602306e+10 2.602383172e+09 9.679975342e+09 1.420431458e+10 1.419630186e+10 2.443235153e+08 2.918295647e+09 1.083567499e+10 4.485003840e+08 2.674094056e+09 1.14 1.112018106e+10 1.939949404e+09 7.577627250e+09 1.113968407e+10 1.114507271e+10 1.764682335e+08 2.148208762e+09 8.446810814e+09 3.040106144e+08 1.955211320e+09 1.16 8.741139655e+09 1.448306609e+09 5.925834115e+09 8.742510938e+09 8.762985485e+09 1.290736793e+08 1.567471569e+09 6.591510015e+09 2.027192396e+08 1.423300571e+09 1.18 6.832380246e+09 1.062096676e+09 4.591681822e+09 6.857765035e+09 6.876974069e+09 9.415869898e+07 1.132546786e+09 5.134211896e+09 1.330952049e+08 1.033505027e+09 1.20 5.346247638e+09 7.763515833e+08 3.545538498e+09 5.363481798e+09 5.379605094e+09 6.847954308e+07 8.060307321e+08 3.997592223e+09 8.541357996e+07 7.381771878e+08 1.22 4.178317077e+09 5.530255784e+08 2.718786966e+09 4.179501555e+09 4.190057774e+09 4.995169093e+07 5.699958608e+08 3.090845392e+09 5.386791391e+07 5.197588641e+08 1.24 3.248377731e+09 3.900114160e+08 2.073030111e+09 3.257131612e+09 3.266876364e+09 3.691875051e+07 3.956673867e+08 2.379574950e+09 3.319006121e+07 3.630006477e+08 1.26 2.527142769e+09 2.668252652e+08 1.562950239e+09 2.528811017e+09 2.532343386e+09 2.693965511e+07 2.710440926e+08 1.819153895e+09 1.986956677e+07 2.486407396e+08 1.28 1.949197591e+09 1.770012371e+08 1.182110882e+09 1.951979184e+09 1.952572072e+09 1.985399678e+07 1.802067682e+08 1.385709986e+09 1.135342765e+07 1.684625280e+08 1.30 1.485121982e+09 1.145650115e+08 8.781061095e+08 1.488153745e+09 1.489700012e+09 1.461304547e+07 1.176003443e+08 1.035801943e+09 6.255046365e+06 1.109597425e+08 1.32 1.127501447e+09 7.116243014e+07 6.443634878e+08 1.127218998e+09 1.127818674e+09 1.069039829e+07 7.435371901e+07 7.676681973e+08 3.255414782e+06 7.255663003e+07 1.34 8.400790316e+08 4.161456535e+07 4.660701018e+08 8.415254244e+08 8.418258592e+08 7.753684883e+06 4.573830577e+07 5.616029892e+08 1.566416341e+06 4.534799542e+07 1.36 6.204642075e+08 2.319209394e+07 3.364727949e+08 6.212075320e+08 6.207812576e+08 5.706227494e+06 2.694907368e+07 4.045922617e+08 6.564894324e+05 2.774554879e+07 1.38 4.565002934e+08 1.186588666e+07 2.338376003e+08 4.537235586e+08 4.526128094e+08 3.964474034e+06 1.513702162e+07 2.882400789e+08 2.365414277e+05 1.637640476e+07 1.40 3.259197748e+08 5.241504340e+06 1.603150126e+08 3.244306812e+08 3.241030412e+08 2.807478735e+06 7.855131479e+06 1.994709388e+08 5.741315634e+04 9.080349400e+06 1.42 2.301701317e+08 1.889384224e+06 1.050492125e+08 2.291636611e+08 2.290151382e+08 1.817734007e+06 3.675499335e+06 1.352729686e+08 5.261817164e+03 4.884179344e+06 1.44 1.579404053e+08 4.809755638e+05 6.614820370e+07 1.583825206e+08 1.583704981e+08 1.118681974e+06 1.527857562e+06 8.934391531e+07 7.160838881e+01 2.347032093e+06 1.46 1.073472101e+08 6.103291861e+04 4.100375975e+07 1.070848028e+08 1.069412383e+08 6.742003843e+05 4.926874152e+05 5.686552741e+07 6.501467148e+01 1.076868358e+06 1.48 6.972153888e+07 8.745831466e+02 2.322953292e+07 6.955048823e+07 6.950140642e+07 3.599558669e+05 1.047578673e+05 3.464811543e+07 5.948413155e+01 3.890488257e+05 1.50 4.370830627e+07 9.014196805e+01 1.217003156e+07 4.374122098e+07 4.373654644e+07 1.727558255e+05 6.105679524e+03 1.980743154e+07 5.480070046e+01 1.036337784e+05 1.52 2.604765839e+07 8.246622562e+01 5.676941831e+06 2.622655115e+07 2.640767055e+07 6.975255672e+04 8.626371697e+01 1.042848942e+07 5.059287794e+01 1.280391293e+04 1.54 1.449654508e+07 7.500485062e+01 2.213412060e+06 1.473240608e+07 1.485769206e+07 2.044957873e+04 7.892143475e+01 4.969330517e+06 4.618080666e+01 8.943583879e+01 1.56 7.654408268e+06 6.777996575e+01 6.323968065e+05 7.615552062e+06 7.656559593e+06 3.019593749e+03 7.291727349e+01 2.004444498e+06 4.216048869e+01 7.332830938e+01 1.58 3.433783941e+06 6.107052713e+01 9.792987617e+04 3.471178029e+06 3.514018528e+06 5.283146440e+01 6.687566344e+01 5.976154392e+05 3.838348352e+01 6.736759192e+01 1.60 1.247548778e+06 5.485505115e+01 1.015344125e+03 1.274019996e+06 1.293354192e+06 3.735182739e+01 6.107821288e+01 9.100993574e+04 3.493073631e+01 6.222105136e+01 1.62 3.058912788e+05 4.911105507e+01 9.306253135e+01 3.147452726e+05 3.211196729e+05 3.428564139e+01 5.578402142e+01 9.637870555e+02 3.182514956e+01 5.751621929e+01 1.64 2.703747183e+04 4.399545353e+01 8.601292808e+01 3.038018933e+04 3.142642503e+04 3.153553841e+01 5.074889064e+01 9.147711521e+01 2.879673693e+01 5.255727539e+01 1.66 9.652434250e+01 3.924695268e+01 7.895843242e+01 9.677435188e+01 9.684254096e+01 2.920747208e+01 4.607272949e+01 8.450237452e+01 2.599852884e+01 4.792887806e+01 1.68 8.879691846e+01 3.486023295e+01 7.211699336e+01 8.868714294e+01 8.868657128e+01 2.700198076e+01 4.169219610e+01 7.785614248e+01 2.346459591e+01 4.377604139e+01 1.70 8.231955556e+01 3.080431120e+01 6.572243981e+01 8.219539043e+01 8.218690850e+01 2.500007718e+01 3.770146810e+01 7.116111824e+01 2.112013749e+01 3.976862371e+01 1.72 7.544998396e+01 2.712252051e+01 5.975105512e+01 7.540708868e+01 7.539473789e+01 2.311149836e+01 3.391202553e+01 6.501364395e+01 1.891281561e+01 3.604939114e+01 1.74 6.916527567e+01 2.384352692e+01 5.437866747e+01 6.904455900e+01 6.898821836e+01 2.109589096e+01 3.052558947e+01 5.914951575e+01 1.690302539e+01 3.265448683e+01 1.76 6.312907269e+01 2.083633734e+01 4.950823612e+01 6.312720293e+01 6.310934912e+01 1.936437388e+01 2.741980709e+01 5.366744037e+01 1.509738905e+01 2.946262643e+01 1.78 5.748056583e+01 1.822118371e+01 4.468940034e+01 5.747677195e+01 5.745832841e+01 1.759517460e+01 2.440848553e+01 4.864215616e+01 1.346825907e+01 2.651097190e+01 1.80 5.219958773e+01 1.590335172e+01 4.022538289e+01 5.223585576e+01 5.221958392e+01 1.594380709e+01 2.163335555e+01 4.392999099e+01 1.189733685e+01 2.378229817e+01 1.82 4.742788963e+01 1.375695509e+01 3.609570129e+01 4.740712301e+01 4.737659647e+01 1.440393269e+01 1.908148020e+01 3.952277951e+01 1.045609037e+01 2.141987641e+01 1.84 4.283345644e+01 1.179094142e+01 3.235978522e+01 4.282705233e+01 4.280209809e+01 1.304909407e+01 1.674127461e+01 3.540598402e+01 9.134240365e+00 1.909301561e+01 1.86 3.855913150e+01 1.002339433e+01 2.884032610e+01 3.855250765e+01 3.853320700e+01 1.171596697e+01 1.460107138e+01 3.159381329e+01 8.012722566e+00 1.694591354e+01 1.88 3.458744806e+01 8.433249431e+00 2.559872172e+01 3.465842733e+01 3.464289317e+01 1.047997243e+01 1.270037337e+01 2.812649796e+01 6.932759391e+00 1.496275657e+01 1.90 3.106171851e+01 7.000254537e+00 2.261490295e+01 3.105191903e+01 3.103980080e+01 9.335630159e+00 1.096777295e+01 2.497797635e+01 5.925787743e+00 1.329118793e+01 1.92 2.765191528e+01 5.705117405e+00 1.986958466e+01 2.764044429e+01 2.762872621e+01 8.278332646e+00 9.361565438e+00 2.199194942e+01 5.038910461e+00 1.160709073e+01 1.94 2.450580144e+01 4.529860684e+00 1.734448180e+01 2.457178406e+01 2.463811794e+01 7.303581997e+00 8.004425237e+00 1.925565889e+01 4.208253444e+00 1.006416194e+01 1.96 2.160908720e+01 3.587969750e+00 1.502616031e+01 2.167424545e+01 2.173841756e+01 6.406880363e+00 6.723300554e+00 1.680855920e+01 3.457311089e+00 8.654066852e+00 1.98 1.894728271e+01 2.668838509e+00 1.290287179e+01 1.901400767e+01 1.907640105e+01 5.583719913e+00 5.544608398e+00 1.453194696e+01 2.780230137e+00 7.368108487e+00 2.00 1.665181586e+01 1.814540124e+00 1.107013686e+01 1.665580623e+01 1.668500500e+01 4.896097708e+00 4.496213052e+00 1.260297113e+01 2.171450824e+00 6.396823751e+00 2.02 1.451467708e+01 1.018106558e+00 9.409031766e+00 1.447091217e+01 1.449095854e+01 4.246059787e+00 3.633010075e+00 1.072864728e+01 1.658540325e+00 5.335940717e+00 2.04 1.248548638e+01 2.808696190e-01 7.809179795e+00 1.244455369e+01 1.246297826e+01 3.618442454e+00 2.787316252e+00 9.036248785e+00 1.172702199e+00 4.380121005e+00 2.06 1.064487439e+01 -3.816338499e-01 6.364361664e+00 1.060474963e+01 1.062126323e+01 3.047746305e+00 2.075021771e+00 7.512230497e+00 7.415524241e-01 3.521405604e+00 2.08 8.979947271e+00 -9.717451699e-01 5.063450689e+00 9.017848590e+00 9.032801347e+00 2.529125015e+00 1.417567025e+00 6.141834120e+00 4.100461744e-01 2.751836342e+00 2.10 7.477811190e+00 -1.492262970e+00 3.895431824e+00 7.512587328e+00 7.525440732e+00 2.057796144e+00 8.738060857e-01 4.910281763e+00 7.486494846e-02 2.063455051e+00 2.12 6.125519857e+00 -1.946831271e+00 2.849294880e+00 6.156782505e+00 6.167670703e+00 1.628980231e+00 3.871279398e-01 3.802428402e+00 -2.180238143e-01 1.448312900e+00 2.14 4.949729742e+00 -2.258907659e+00 2.076002721e+00 4.957111889e+00 4.946200313e+00 1.399870866e+00 -9.903528811e-02 2.825295956e+00 -4.737016221e-01 9.795655606e-01 2.16 3.856971433e+00 -2.591794123e+00 1.248831031e+00 3.860109640e+00 3.847386074e+00 1.049974461e+00 -5.315988775e-01 1.919168989e+00 -6.972607378e-01 4.916393799e-01 2.18 2.872809001e+00 -2.871284734e+00 5.170798829e-01 2.871813938e+00 2.857552212e+00 7.349846753e-01 -9.151089640e-01 1.094158324e+00 -8.931972583e-01 5.714247839e-02 2.20 1.983095208e+00 -3.028325213e+00 -1.302194677e-01 1.978430928e+00 1.963069433e+00 4.510238401e-01 -1.254153641e+00 4.677372106e-01 -1.065706669e+00 -3.304298073e-01 2.22 1.173792508e+00 -3.213789660e+00 -7.042237811e-01 1.207212795e+00 1.191326250e+00 1.942140341e-01 -1.532615863e+00 -2.128188807e-01 -1.167263442e+00 -6.772901898e-01 2.24 4.325752491e-01 -3.242770596e+00 -1.215148623e+00 4.651569834e-01 4.494830783e-01 -3.885198077e-02 -1.795234316e+00 -7.237330325e-01 -1.304389865e+00 -9.887947456e-01 2.26 -2.464763579e-01 -3.350913747e+00 -1.669429354e+00 -2.119943418e-01 -2.265394998e-01 -2.496851411e-01 -2.024546268e+00 -1.181721039e+00 -1.346223954e+00 -1.267096778e+00 2.28 -5.468039766e-01 -3.427015419e+00 -2.072720109e+00 -6.284814545e-01 -6.808448820e-01 -4.733655572e-01 -2.222757460e+00 -1.674537470e+00 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