# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Mukhopadhyay-S-Dinda-S-K-Singh-S-K-et-al--Ba-Pt # implementation = 2025--Mukhopadhyay-S--Ba-Pt--LAMMPS--ipr1 # composition = BaPt3 # 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 2025-12-17 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 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 4.935810040e+02 nan nan 1.08 4.559395735e+02 nan nan 1.10 4.214139635e+02 nan nan 1.12 3.897972671e+02 nan nan 1.14 3.607995458e+02 nan nan 1.16 3.340687080e+02 nan nan 1.18 3.093173397e+02 4.512044860e+02 5.038318347e+02 1.20 2.863825083e+02 4.198906483e+02 4.692341447e+02 1.22 2.651530405e+02 3.911448835e+02 4.375081595e+02 1.24 2.455083002e+02 3.645248544e+02 4.083425485e+02 1.26 2.273330134e+02 3.396843400e+02 3.812712730e+02 1.28 2.105194539e+02 3.164676830e+02 3.558951003e+02 1.30 1.949614093e+02 2.947908034e+02 3.320016925e+02 1.32 1.805365930e+02 2.745550506e+02 3.095384024e+02 1.34 1.671411724e+02 2.556470079e+02 2.885285371e+02 1.36 1.547105050e+02 2.379611736e+02 2.689883929e+02 1.38 1.432148728e+02 2.214430370e+02 2.508821004e+02 1.40 1.326074356e+02 2.060960062e+02 2.341363967e+02 1.42 1.227875793e+02 1.919403075e+02 2.186456110e+02 1.44 1.136429517e+02 1.789488164e+02 2.042938843e+02 1.46 1.050850491e+02 1.670054069e+02 1.909657470e+02 1.48 9.706495493e+01 1.559325000e+02 1.785298577e+02 1.50 8.957903022e+01 1.455606367e+02 1.668553378e+02 1.52 8.264305251e+01 1.357841949e+02 1.558460071e+02 1.54 7.625149223e+01 1.265505273e+02 1.454495209e+02 1.56 7.036571938e+01 1.178208631e+02 1.356401815e+02 1.58 6.492990282e+01 1.095550517e+02 1.264069519e+02 1.60 5.989265482e+01 1.017272346e+02 1.177466926e+02 1.62 5.521423045e+01 9.435013697e+01 1.096578698e+02 1.64 5.085974537e+01 8.746077474e+01 1.021287066e+02 1.66 4.679678272e+01 8.108391470e+01 9.513382505e+01 1.68 4.300585713e+01 7.520932557e+01 8.863527850e+01 1.70 3.948571025e+01 6.978914969e+01 8.260081282e+01 1.72 3.624183430e+01 6.476094754e+01 7.701256617e+01 1.74 3.326701508e+01 6.008088629e+01 7.186008313e+01 1.76 3.052847872e+01 5.573380855e+01 6.711730347e+01 1.78 2.797595633e+01 5.172079509e+01 6.272479969e+01 1.80 2.556406466e+01 4.804369876e+01 5.859949840e+01 1.82 2.327140545e+01 4.469192155e+01 5.466224902e+01 1.84 2.110150744e+01 4.163150826e+01 5.086516574e+01 1.86 1.906591795e+01 3.880088459e+01 4.720150184e+01 1.88 1.716739570e+01 3.612167133e+01 4.368977292e+01 1.90 1.539368290e+01 3.352111785e+01 4.035382760e+01 1.92 1.372227957e+01 3.095349208e+01 3.721070661e+01 1.94 1.213237181e+01 2.840993867e+01 3.426563576e+01 1.96 1.061676347e+01 2.591376358e+01 3.151177828e+01 1.98 9.184175353e+00 2.350446494e+01 2.893866472e+01 2.00 7.852664840e+00 2.122127854e+01 2.654012801e+01 2.02 6.640006465e+00 1.909393859e+01 2.431189291e+01 2.04 5.555795690e+00 1.713935844e+01 2.224720010e+01 2.06 4.597414050e+00 1.536230548e+01 2.033571997e+01 2.08 3.749570946e+00 1.375746719e+01 1.856494672e+01 2.10 2.987643248e+00 1.231216759e+01 1.692053336e+01 2.12 2.284975997e+00 1.100635054e+01 1.538548742e+01 2.14 1.620645375e+00 9.813901899e+00 1.393999625e+01 2.16 9.837968494e-01 8.706990400e+00 1.256495115e+01 2.18 3.740117774e-01 7.662366814e+00 1.124632257e+01 2.20 -2.015277199e-01 6.666359490e+00 9.978932853e+00 2.22 -7.325006772e-01 5.715261514e+00 8.767311545e+00 2.24 -1.210002493e+00 4.811794502e+00 7.623004656e+00 2.26 -1.630107846e+00 3.960170322e+00 6.560909166e+00 2.28 -1.995826624e+00 3.162681316e+00 5.594953351e+00 2.30 -2.316921425e+00 2.419253097e+00 4.734829210e+00 2.32 -2.607416146e+00 1.729222269e+00 3.984423349e+00 2.34 -2.883105773e+00 1.093267522e+00 3.340973023e+00 2.36 -3.158805520e+00 5.141642145e-01 2.794687002e+00 2.38 -3.444742735e+00 -2.984543693e-03 2.330000432e+00 2.40 -3.742630192e+00 -4.529866662e-01 1.926005145e+00 2.42 -4.041786210e+00 -8.336925260e-01 1.557411360e+00 2.44 -4.315631609e+00 -1.148237753e+00 1.197599945e+00 2.46 -4.517985881e+00 -1.406081258e+00 8.231911273e-01 2.48 -4.578706928e+00 -1.622797788e+00 4.185072267e-01 2.50 -4.396647898e+00 -1.818434522e+00 -2.190240021e-02 2.52 -3.827928404e+00 -2.013990679e+00 -4.935324802e-01 2.54 -2.668535042e+00 -2.228017889e+00 -9.848679899e-01 2.56 -6.293568588e-01 -2.473810645e+00 -1.481512793e+00 2.58 2.699160391e+00 -2.757162831e+00 -1.969847992e+00 2.60 7.896484075e+00 -3.074918294e+00 -2.439373297e+00 2.62 1.577960960e+01 -3.414264259e+00 -2.883610036e+00 2.64 2.749566823e+01 -3.752456556e+00 -3.299870691e+00 2.66 4.464809899e+01 -4.056422138e+00 -3.688301632e+00 2.68 6.946777140e+01 -4.281504097e+00 -4.049684819e+00 2.70 1.050453576e+02 -4.368599119e+00 -4.382576444e+00 2.72 1.556461983e+02 -4.239010075e+00 -4.682283281e+00 2.74 2.271360629e+02 -3.785946001e+00 -4.939912766e+00 2.76 3.275558898e+02 -2.861991445e+00 -5.141184557e+00 2.78 4.678966232e+02 -1.262628583e+00 -5.264509656e+00 2.80 6.631427551e+02 1.295810334e+00 -5.277808312e+00 2.82 9.336765543e+02 5.206320688e+00 -5.133596401e+00 2.84 1.307166002e+03 1.101140289e+01 -4.761721986e+00 2.86 1.821100506e+03 1.945578238e+01 -4.058983408e+00 2.88 2.526192784e+03 3.155651201e+01 -2.874662296e+00 2.90 3.490937258e+03 4.869625456e+01 -9.906947352e-01 2.92 4.807710953e+03 7.274733402e+01 1.904759669e+00 2.94 6.600929953e+03 1.062365281e+02 6.252241313e+00 2.96 9.037943391e+03 1.525636462e+02 1.266729685e+01 2.98 1.234357080e+04 2.162909370e+02 2.200207515e+01 3.00 1.681948573e+04 3.035255946e+02 3.542755904e+01 3.02 2.287004129e+04 4.224244474e+02 5.454352665e+01 3.04 3.103665420e+04 5.838587697e+02 8.152547077e+01 3.06 4.204355288e+04 8.022886689e+02 1.193204226e+02 3.08 5.685861938e+04 1.096911354e+03 1.719072000e+02 3.10 7.677432412e+04 1.493166505e+03 2.446413355e+02 3.12 1.035153053e+05 2.024706910e+03 3.447111900e+02 3.14 1.393812872e+05 2.735974395e+03 4.817399508e+02 3.16 1.874369151e+05 3.685562118e+03 6.685791742e+02 3.18 2.517638381e+05 4.950597086e+03 9.223537292e+02 3.20 3.377953358e+05 6.632444891e+03 1.265834832e+03 3.22 4.527603745e+05 8.864126276e+03 1.729242427e+03 3.24 6.062725931e+05 1.181994873e+04 2.352608769e+03 3.26 8.111111207e+05 1.572800390e+04 3.188874437e+03 3.28 1.084255082e+06 2.088637500e+04 4.307939332e+03 3.30 1.448253197e+06 2.768415087e+04 5.801957785e+03 3.32 1.933035493e+06 3.662867520e+04 7.792253085e+03 3.34 2.578307572e+06 4.838088901e+04 1.043833800e+04 3.36 3.436711291e+06 6.380118070e+04 1.394967160e+04 3.38 4.577992324e+06 8.400887038e+04 1.860096737e+04 3.40 6.094488957e+06 1.104593657e+05 2.475210496e+04 3.42 8.108350940e+06 1.450441961e+05 3.287400140e+04 3.44 1.078102610e+07 1.902206293e+05 4.358218577e+04 3.46 1.432571220e+07 2.491795015e+05 5.768031485e+04 3.48 1.902369354e+07 3.260623911e+05 7.621649328e+04 3.50 2.524577297e+07 4.262424555e+05 1.005560597e+05 3.52 3.348038096e+07 5.566874176e+05 1.324755043e+05 3.54 4.437046650e+07 7.264285958e+05 1.742834762e+05 3.56 5.876191722e+07 9.471667010e+05 2.289764645e+05 3.58 7.776721439e+07 1.234053622e+06 3.004388223e+05 3.60 1.028489932e+08 1.606700952e+06 3.936995365e+05 3.62 1.359299563e+08 2.090480411e+06 5.152616224e+05 3.64 1.795373865e+08 2.718199478e+06 6.735246497e+05 3.66 2.369931211e+08 3.532259295e+06 8.793267692e+05 3.68 3.126631677e+08 4.587433392e+06 1.146640438e+06 3.70 4.122863611e+08 5.954446812e+06 1.493465745e+06 3.72 5.434060023e+08 7.724582965e+06 1.942978249e+06 3.74 7.159372139e+08 1.001560622e+07 2.525003860e+06 3.76 9.429132794e+08 1.297937943e+07 3.277914289e+06 3.78 1.241466093e+09 1.681165281e+07 4.251062443e+06 3.80 1.634111609e+09 2.176464997e+07 5.507910059e+06 3.82 2.150452809e+09 2.816324554e+07 7.130043155e+06 3.84 2.829384797e+09 3.642574988e+07 9.222325188e+06 3.86 3.722042524e+09 4.709064657e+07 1.191950427e+07 3.88 4.895622950e+09 6.085093549e+07 1.539468977e+07 3.90 6.438427802e+09 7.859831597e+07 1.987021296e+07 3.92 8.466497485e+09 1.014799854e+08 2.563154403e+07 3.94 1.113233115e+10 1.309716952e+08 3.304513130e+07 3.96 1.463636474e+10 1.689715127e+08 4.258122609e+07 3.98 1.924208074e+10 2.179207838e+08 5.484314249e+07 4.00 2.529552831e+10 2.809590458e+08 7.060467814e+07 4.02 3.325180354e+10 3.621235559e+08 9.085801923e+07 4.04 4.370931086e+10 4.666056260e+08 1.168749834e+08 4.06 5.745383240e+10 6.010800276e+08 1.502855120e+08 4.08 7.551935115e+10 7.741287303e+08 1.931777960e+08 4.10 9.926638898e+10 9.967835582e+08 2.482270297e+08 4.12 1.304795773e+11 1.283226656e+09 3.188594852e+08 4.14 1.715099592e+11 1.651686869e+09 4.094625583e+08 4.16 2.254521580e+11 2.125598094e+09 5.256533646e+08 4.18 2.963749605e+11 2.735074992e+09 6.746215858e+08 4.20 3.896316432e+11 3.518823074e+09 8.655679271e+08 4.22 5.122676673e+11 4.526589581e+09 1.110266343e+09 4.24 6.735575204e+11 5.822307477e+09 1.423774663e+09 4.26 8.857137898e+11 7.488135505e+09 1.825354346e+09 4.28 1.164830985e+12 9.629666099e+09 2.339634790e+09 4.30 1.532160340e+12 1.238264907e+10 2.998099655e+09 4.32 2.015809482e+12 1.592151729e+10 3.840989301e+09 4.34 2.652351822e+12 2.047035317e+10 4.919725356e+09 4.36 3.490101464e+12 2.631765560e+10 6.300004720e+09 4.38 4.593859207e+12 3.383344287e+10 8.065756101e+09 4.40 6.050109277e+12 4.349461879e+10 1.032419018e+10 4.42 7.965710151e+12 5.591358711e+10 1.321212413e+10 4.44 1.049356683e+13 7.187704757e+10 1.690437260e+10 4.46 1.383307603e+13 9.239929348e+10 2.162416021e+10 4.48 1.822255711e+13 1.187840873e+11 2.765626009e+10 4.50 2.405642172e+13 1.527082631e+11 3.536457174e+10 4.52 3.169808397e+13 1.963298091e+11 4.521387522e+10 4.54 4.191100360e+13 2.524270948e+11 5.779638178e+10 4.56 5.522929271e+13 3.245778987e+11 7.387016659e+10 4.58 7.318641323e+13 4.173898235e+11 9.440313031e+10 4.60 9.645015588e+13 5.367972151e+11 1.206309070e+11 4.62 1.280629561e+14 6.904458791e+11 1.541319171e+11 4.64 1.696762918e+14 8.881969401e+11 1.969232289e+11 4.66 2.239208292e+14 1.142797004e+12 2.515829141e+11 4.68 3.001652811e+14 1.470777452e+12 3.214061154e+11 4.70 3.956164375e+14 1.893219622e+12 4.106042625e+11 4.72 5.268662492e+14 2.437255473e+12 5.245602935e+11 4.74 7.178302383e+14 3.138676716e+12 6.701583913e+11 4.76 9.434529268e+14 4.044087362e+12 8.562154550e+11 4.78 1.247835257e+15 5.210213780e+12 1.094051910e+12 4.80 1.808664351e+15 6.716723901e+12 1.398148727e+12 4.82 2.452020481e+15 8.663063763e+12 1.786744715e+12 4.84 3.010758122e+15 1.117167838e+13 2.283540421e+12 4.86 4.784957099e+15 1.442863500e+13 2.919558152e+12 4.88 8.655878294e+15 1.861757622e+13 3.732667211e+12 4.90 1.208293941e+16 2.408004829e+13 4.772321200e+12 4.92 1.304372153e+16 3.109094357e+13 6.105846554e+12 4.94 2.598647562e+16 4.028517022e+13 7.808637185e+12 4.96 1.788643549e+17 5.205483728e+13 9.994724386e+12 4.98 3.777881429e+17 6.756450716e+13 1.278970504e+13 5.00 4.981378757e+17 8.760112051e+13 1.637652652e+13 5.02 4.442750423e+17 1.135008440e+14 2.097000714e+13 5.04 1.447145132e+17 1.481133948e+14 2.687261439e+13 5.06 -6.281201166e+17 1.913944816e+14 3.441825580e+13 5.08 -1.876405642e+18 2.504125520e+14 4.417820044e+13 5.10 -3.076523052e+18 3.285253512e+14 5.654554928e+13 5.12 -3.810873413e+18 4.227267732e+14 7.275116860e+13 5.14 -3.759844554e+18 5.598669723e+14 9.317692474e+13 5.16 -2.685271741e+18 7.464195228e+14 1.198175088e+14 5.18 -4.164701003e+17 9.612782223e+14 1.545281625e+14 5.20 3.228023722e+18 1.255025436e+15 1.973110890e+14 5.22 8.204874359e+18 1.782599023e+15 2.556927920e+14 5.24 1.391150240e+19 2.391330993e+15 3.311955639e+14 5.26 1.983018434e+19 2.937510448e+15 4.211232536e+14 5.28 2.554820939e+19 4.146594797e+15 5.495952528e+14 5.30 3.074198426e+19 7.573697893e+15 7.239607598e+14 5.32 3.516363299e+19 1.116116047e+16 9.257082596e+14 5.34 3.862975072e+19 1.307858901e+16 1.170503297e+15 5.36 4.101200731e+19 1.194433048e+16 1.629380479e+15 5.38 4.222932469e+19 8.717580742e+16 2.200771759e+15 5.40 4.226414482e+19 2.672472075e+17 2.753345218e+15 5.42 4.135017119e+19 4.362717461e+17 3.299510861e+15 5.44 3.972933052e+19 5.040372228e+17 5.798270818e+15 5.46 3.759232570e+19 4.031934102e+17 9.382299580e+15 5.48 3.509958512e+19 8.559991794e+16 1.227758526e+16 5.50 3.238492310e+19 -6.698818769e+17 1.308326595e+16 5.52 2.955866466e+19 -1.797185178e+18 1.694881968e+16 5.54 2.671036362e+19 -2.898533892e+18 1.321719578e+17 5.56 2.391120383e+19 -3.671193668e+18 3.119246252e+17 5.58 2.121616234e+19 -3.891793496e+18 4.601392607e+17 5.60 1.866599921e+19 -3.401879890e+18 5.006224238e+17 5.62 1.628912306e+19 -2.095343705e+18 3.739994490e+17 5.64 1.410336380e+19 9.250977487e+16 3.365070874e+16 5.66 1.211766635e+19 3.260893603e+18 -7.695062524e+17 5.68 1.033370324e+19 7.329197517e+18 -1.901086278e+18 5.70 8.747391361e+18 1.191153416e+19 -2.985250369e+18 5.72 7.350290340e+18 1.669435279e+19 -3.720990806e+18 5.74 6.130858113e+18 2.143174641e+19 -3.870914851e+18 5.76 5.075542378e+18 2.593301645e+19 -3.251570071e+18 5.78 4.169694613e+18 3.005232152e+19 -1.725010690e+18 5.80 3.398303233e+18 3.368014650e+19 8.081011237e+17 5.82 2.746552938e+18 3.673633822e+19 4.517991133e+18 5.84 2.200226515e+18 3.916447064e+19 9.168458008e+18 5.86 1.745971708e+18 4.092738660e+19 1.432224181e+19 5.88 1.371458957e+18 4.200363941e+19 1.961897545e+19 5.90 1.065455836e+18 4.238447018e+19 2.476466859e+19 5.92 8.178416711e+17 4.212614353e+19 2.952264966e+19 5.94 6.195819562e+17 4.137192079e+19 3.370579002e+19 5.96 4.626778009e+17 4.021988196e+19 3.716985254e+19 5.98 3.401013504e+17 3.875421017e+19 3.980782258e+19 6.00 2.457245360e+17 3.704740800e+19 4.154520254e+19