# 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 = Ba3Pt # 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 5.053799051e+02 nan nan 1.08 4.662391119e+02 nan nan 1.10 4.301813973e+02 nan nan 1.12 3.969407181e+02 nan nan 1.14 3.663480878e+02 nan nan 1.16 3.382240812e+02 nan nan 1.18 3.123484415e+02 4.612652231e+02 5.165008513e+02 1.20 2.885200120e+02 4.285256306e+02 4.804040901e+02 1.22 2.665811712e+02 3.982847519e+02 4.470818892e+02 1.24 2.463858638e+02 3.702266420e+02 4.162620412e+02 1.26 2.277569858e+02 3.441149488e+02 3.876370573e+02 1.28 2.104887338e+02 3.198057966e+02 3.609494460e+02 1.30 1.943990689e+02 2.971903353e+02 3.360285445e+02 1.32 1.793643243e+02 2.761658872e+02 3.127761962e+02 1.34 1.653278515e+02 2.566224648e+02 2.911265753e+02 1.36 1.522739279e+02 2.384437070e+02 2.710085578e+02 1.38 1.401986977e+02 2.215360253e+02 2.523305233e+02 1.40 1.290868808e+02 2.058329519e+02 2.349892913e+02 1.42 1.188917502e+02 1.912704480e+02 2.188725844e+02 1.44 1.095404736e+02 1.777656113e+02 2.038713958e+02 1.46 1.009388252e+02 1.652151294e+02 1.898844251e+02 1.48 9.298555354e+01 1.535137334e+02 1.768120240e+02 1.50 8.559684134e+01 1.425731254e+02 1.645678421e+02 1.52 7.871609552e+01 1.323302693e+02 1.530904567e+02 1.54 7.230423476e+01 1.227372714e+02 1.423370894e+02 1.56 6.632914382e+01 1.137506505e+02 1.322725386e+02 1.58 6.076298350e+01 1.053318844e+02 1.228680410e+02 1.60 5.558219901e+01 9.745275222e+01 1.140994598e+02 1.62 5.076402348e+01 9.009944748e+01 1.059407720e+02 1.64 4.628412039e+01 8.326300752e+01 9.835732034e+01 1.66 4.211790203e+01 7.692525583e+01 9.130818339e+01 1.68 3.824384972e+01 7.105363187e+01 8.475048366e+01 1.70 3.464565114e+01 6.560419263e+01 7.864706155e+01 1.72 3.131069840e+01 6.053279050e+01 7.296670484e+01 1.74 2.822674141e+01 5.580760743e+01 6.767947232e+01 1.76 2.537724362e+01 5.141017003e+01 6.274926880e+01 1.78 2.274252564e+01 4.732762982e+01 5.813096303e+01 1.80 2.030512476e+01 4.354542369e+01 5.377810812e+01 1.82 1.805384880e+01 4.004200149e+01 4.965390886e+01 1.84 1.598410304e+01 3.678577186e+01 4.573823526e+01 1.86 1.409198422e+01 3.373624875e+01 4.202728528e+01 1.88 1.236757797e+01 3.085179857e+01 3.852463860e+01 1.90 1.079209929e+01 2.810009377e+01 3.523297751e+01 1.92 9.339599810e+00 2.546482365e+01 3.215018486e+01 1.94 7.982098088e+00 2.294597481e+01 2.926874626e+01 1.96 6.696798654e+00 2.055495011e+01 2.657691369e+01 1.98 5.471390085e+00 1.830698903e+01 2.406311447e+01 2.00 4.303888697e+00 1.621463371e+01 2.171930767e+01 2.02 3.199028573e+00 1.428435950e+01 1.953916638e+01 2.04 2.163425166e+00 1.251545820e+01 1.751560265e+01 2.06 1.201747943e+00 1.090072827e+01 1.563984657e+01 2.08 3.147078525e-01 9.428030936e+00 1.390162639e+01 2.10 -5.013051310e-01 8.082386648e+00 1.228918811e+01 2.12 -1.252603687e+00 6.846815143e+00 1.078938664e+01 2.14 -1.945247353e+00 5.703675045e+00 9.388527123e+00 2.16 -2.583263579e+00 4.636979651e+00 8.074713502e+00 2.18 -3.168357692e+00 3.634888132e+00 6.839696643e+00 2.20 -3.700516585e+00 2.691036218e+00 5.679661785e+00 2.22 -4.179020697e+00 1.803802183e+00 4.594621586e+00 2.24 -4.603512280e+00 9.742624045e-01 3.586749734e+00 2.26 -4.974860693e+00 2.039519243e-01 2.658835927e+00 2.28 -5.295709324e+00 -5.066061117e-01 1.812725681e+00 2.30 -5.570668132e+00 -1.158235657e+00 1.048163598e+00 2.32 -5.806168692e+00 -1.752628066e+00 3.622095368e-01 2.34 -6.010016116e+00 -2.291765416e+00 -2.511058891e-01 2.36 -6.190755813e+00 -2.777626110e+00 -8.008201123e-01 2.38 -6.356936067e+00 -3.211791472e+00 -1.298076202e+00 2.40 -6.516026669e+00 -3.596063519e+00 -1.755409514e+00 2.42 -6.673219573e+00 -3.933510177e+00 -2.185819151e+00 2.44 -6.830598585e+00 -4.229151243e+00 -2.601138445e+00 2.46 -6.987086943e+00 -4.490140848e+00 -3.010198135e+00 2.48 -7.139194979e+00 -4.725427110e+00 -3.417514311e+00 2.50 -7.282184616e+00 -4.944882793e+00 -3.823023267e+00 2.52 -7.411079697e+00 -5.157840295e+00 -4.222848167e+00 2.54 -7.521495000e+00 -5.371848840e+00 -4.610820205e+00 2.56 -7.610187081e+00 -5.591893116e+00 -4.980169211e+00 2.58 -7.675268838e+00 -5.820010899e+00 -5.324880639e+00 2.60 -7.716184701e+00 -6.055373520e+00 -5.640531529e+00 2.62 -7.733587816e+00 -6.294795646e+00 -5.924629343e+00 2.64 -7.728794837e+00 -6.533546497e+00 -6.176585260e+00 2.66 -7.703273437e+00 -6.766274340e+00 -6.397466978e+00 2.68 -7.658752642e+00 -6.987857353e+00 -6.589224286e+00 2.70 -7.597385341e+00 -7.194055656e+00 -6.753639190e+00 2.72 -7.521919500e+00 -7.381922659e+00 -6.892216772e+00 2.74 -7.435752575e+00 -7.549870935e+00 -7.006376877e+00 2.76 -7.342842150e+00 -7.697286724e+00 -7.097710853e+00 2.78 -7.247523967e+00 -7.824346049e+00 -7.168232020e+00 2.80 -7.154141179e+00 -7.931907076e+00 -7.220551901e+00 2.82 -7.066584491e+00 -8.021109009e+00 -7.257927649e+00 2.84 -6.987867766e+00 -8.092918500e+00 -7.284146030e+00 2.86 -6.919874068e+00 -8.148068654e+00 -7.303241344e+00 2.88 -6.863358416e+00 -8.187068755e+00 -7.319081581e+00 2.90 -6.818208042e+00 -8.210261976e+00 -7.334863199e+00 2.92 -6.783883545e+00 -8.217920470e+00 -7.352736758e+00 2.94 -6.759929977e+00 -8.210317600e+00 -7.373650662e+00 2.96 -6.746459369e+00 -8.187824255e+00 -7.397376264e+00 2.98 -6.744543429e+00 -8.150954865e+00 -7.422774263e+00 3.00 -6.756489407e+00 -8.100358523e+00 -7.448136243e+00 3.02 -6.785978759e+00 -8.036870937e+00 -7.471534262e+00 3.04 -6.838046427e+00 -7.961539272e+00 -7.491143484e+00 3.06 -6.918847982e+00 -7.875639455e+00 -7.505427362e+00 3.08 -7.035015075e+00 -7.780672886e+00 -7.513247790e+00 3.10 -7.192191433e+00 -7.678412404e+00 -7.513961673e+00 3.12 -7.392601523e+00 -7.570976361e+00 -7.507463151e+00 3.14 -7.630930569e+00 -7.460907357e+00 -7.494210202e+00 3.16 -7.887214625e+00 -7.351248796e+00 -7.475165589e+00 3.18 -8.114883599e+00 -7.245611140e+00 -7.451572195e+00 3.20 -8.221078835e+00 -7.148217786e+00 -7.424895800e+00 3.22 -8.034732967e+00 -7.063915411e+00 -7.396833009e+00 3.24 -7.255431438e+00 -6.998120745e+00 -7.369302593e+00 3.26 -5.372305656e+00 -6.956648956e+00 -7.344433798e+00 3.28 -1.536457831e+00 -6.945322571e+00 -7.324572924e+00 3.30 5.638315163e+00 -6.969189005e+00 -7.312325900e+00 3.32 1.838495158e+01 -7.031072798e+00 -7.310639110e+00 3.34 4.026111518e+01 -7.129041641e+00 -7.322896821e+00 3.36 7.688419577e+01 -7.252145653e+00 -7.352986842e+00 3.38 1.370569028e+02 -7.373449545e+00 -7.405258473e+00 3.40 2.344847050e+02 -7.438845926e+00 -7.484263484e+00 3.42 3.903876426e+02 -7.349314703e+00 -7.594120715e+00 3.44 6.374603277e+02 -6.933038347e+00 -7.737262439e+00 3.46 1.025859582e+03 -5.901894814e+00 -7.912186822e+00 3.48 1.632235125e+03 -3.784031637e+00 -8.109630170e+00 3.50 2.573318278e+03 1.799695506e-01 -8.306248854e+00 3.52 4.026325360e+03 7.196068532e+00 -8.454405199e+00 3.54 6.259532514e+03 1.915890331e+01 -8.465881290e+00 3.56 9.678007853e+03 3.901876968e+01 -8.186316133e+00 3.58 1.489189697e+04 7.133546031e+01 -7.355493382e+00 3.60 2.281821969e+04 1.231110670e+02 -5.546066431e+00 3.62 3.483239309e+04 2.050380550e+02 -2.069676951e+00 3.64 5.299344851e+04 3.333639771e+02 4.166005122e+00 3.66 8.037832895e+04 5.326697075e+02 1.487382466e+01 3.68 1.215774605e+05 8.399980977e+02 3.271362720e+01 3.70 1.834284984e+05 1.310974985e+03 6.178251301e+01 3.72 2.761014498e+05 2.028863518e+03 1.083483713e+02 3.74 4.147016438e+05 3.117929538e+03 1.819439203e+02 3.76 6.216351704e+05 4.763132119e+03 2.969937570e+02 3.78 9.300959035e+05 7.239079037e+03 4.752278218e+02 3.80 1.389200954e+06 1.095253219e+04 7.492528936e+02 3.82 2.071546638e+06 1.650470087e+04 1.167826239e+03 3.84 3.084315800e+06 2.478239224e+04 1.803626936e+03 3.86 4.585591594e+06 3.709118995e+04 2.764686329e+03 3.88 6.808298244e+06 5.534976565e+04 4.211171127e+03 3.90 1.009530547e+07 8.237300741e+04 6.379985384e+03 3.92 1.495086534e+07 1.222840344e+05 9.620778701e+03 3.94 2.211592365e+07 1.811130387e+05 1.444857282e+04 3.96 3.267830710e+07 2.676666480e+05 2.162057161e+04 3.98 4.823383029e+07 3.947885833e+05 3.224812263e+04 4.00 7.112170057e+07 5.811857307e+05 4.795971758e+04 4.02 1.047682458e+08 8.540704057e+05 7.113802091e+04 4.04 1.541885818e+08 1.252979666e+06 1.052641637e+05 4.06 2.267182168e+08 1.835290544e+06 1.554173106e+05 4.08 3.330795619e+08 2.684176279e+06 2.289988091e+05 4.10 4.889359732e+08 3.920073295e+06 3.367808670e+05 4.12 7.171540714e+08 5.717192651e+06 4.944237432e+05 4.14 1.051097458e+09 8.327273050e+06 7.246687801e+05 4.16 1.539418805e+09 1.211372303e+07 1.060505555e+06 4.18 2.253026400e+09 1.760065047e+07 1.549741890e+06 4.20 3.295212932e+09 2.554321724e+07 2.261592739e+06 4.22 4.816378261e+09 3.702850823e+07 3.296171871e+06 4.24 7.035403208e+09 5.362002406e+07 4.798154618e+06 4.26 1.027071232e+10 7.756453993e+07 6.976428925e+06 4.28 1.498531923e+10 1.120879356e+08 1.013233812e+07 4.30 2.185225774e+10 1.618180680e+08 1.470024192e+07 4.32 3.184961085e+10 2.333887907e+08 2.130572200e+07 4.34 4.639798163e+10 3.363018140e+08 3.084905623e+07 4.36 6.756084040e+10 4.841562305e+08 4.462483157e+07 4.38 9.833297566e+10 6.964011823e+08 6.449324790e+07 4.40 1.430625709e+11 1.000831066e+09 9.312526477e+07 4.42 2.080601053e+11 1.437139360e+09 1.343531845e+08 4.44 3.024818585e+11 2.061971911e+09 1.936717964e+08 4.46 4.396036483e+11 2.956118321e+09 2.789541650e+08 4.48 6.387031163e+11 4.234711148e+09 4.014736079e+08 4.50 9.277413059e+11 6.061746876e+09 5.773618998e+08 4.52 1.347252575e+12 8.670658823e+09 8.296885880e+08 4.54 1.956011213e+12 1.239353914e+10 1.191425692e+09 4.56 2.839557163e+12 1.770246234e+10 1.709669973e+09 4.58 4.121701453e+12 2.526845476e+10 2.451657760e+09 4.60 5.982065498e+12 3.604410585e+10 3.513324363e+09 4.62 8.681581495e+12 5.138209250e+10 5.031491216e+09 4.64 1.259944836e+13 7.320139197e+10 7.201179108e+09 4.66 1.828632846e+13 1.042234226e+11 1.030023856e+10 4.68 2.654055086e+13 1.483066858e+11 1.472434590e+10 4.70 3.851686148e+13 2.109174856e+11 2.103673949e+10 4.72 5.589509655e+13 2.997932676e+11 3.003891587e+10 4.74 8.122807506e+13 4.259141253e+11 4.287049484e+10 4.76 1.180432945e+14 6.047654782e+11 6.115198728e+10 4.78 1.712182199e+14 8.583554243e+11 8.718649381e+10 4.80 2.495627049e+14 1.217746512e+12 1.242456107e+11 4.82 3.625641014e+14 1.726799898e+12 1.769758720e+11 4.84 5.282045211e+14 2.447702004e+12 2.519762062e+11 4.86 7.709746773e+14 3.468346618e+12 3.586062795e+11 4.88 1.125224642e+15 4.912996053e+12 5.101465895e+11 4.90 1.646062644e+15 6.957282841e+12 7.254647547e+11 4.92 2.450285357e+15 9.850177210e+12 1.031254856e+12 4.94 3.465712248e+15 1.394497634e+13 1.465408547e+12 4.96 5.712008615e+15 1.973581099e+13 2.081748604e+12 4.98 8.279403427e+15 2.791825122e+13 2.956415752e+12 5.00 1.165042427e+16 3.948804144e+13 4.197301992e+12 5.02 2.514790009e+16 5.591818114e+13 5.957400052e+12 5.04 3.656255735e+16 7.906739128e+13 8.453641536e+12 5.06 3.420137704e+16 1.118292423e+14 1.199331645e+13 5.08 4.117520301e+17 1.584861863e+14 1.701100534e+13 5.10 1.154490283e+18 2.236862314e+14 2.412076552e+13 5.12 1.512244950e+18 3.181864457e+14 3.419462595e+13 5.14 9.767739681e+17 4.479463286e+14 4.850615320e+13 5.16 -1.040817944e+18 6.404931619e+14 6.879323401e+13 5.18 -5.345900303e+18 9.044865017e+14 9.743377243e+13 5.20 -9.555888886e+18 1.288868682e+15 1.383212372e+14 5.22 -1.163082950e+19 1.862232502e+15 1.961207403e+14 5.24 -1.023411468e+19 2.555498858e+15 2.778022172e+14 5.26 -4.561608406e+18 3.899241428e+15 3.953734708e+14 5.28 5.863363353e+18 5.705115745e+15 5.589007385e+14 5.30 2.130364176e+19 7.456947352e+15 7.989135358e+14 5.32 3.950727522e+19 1.365994259e+16 1.133683876e+15 5.34 5.833193315e+19 2.359413882e+16 1.613168428e+15 5.36 7.624765342e+19 3.218860118e+16 2.345831818e+15 5.38 9.219879248e+19 3.573097036e+16 3.209765634e+15 5.40 1.054947375e+20 3.150732054e+17 4.959618374e+15 5.42 1.157238393e+20 8.326665269e+17 7.291051397e+15 5.44 1.226859584e+20 1.348445988e+18 9.258242240e+15 5.46 1.263398118e+20 1.316604574e+18 1.866616073e+16 5.48 1.267915628e+20 3.386506990e+17 3.268877846e+16 5.50 1.247236507e+20 -2.521193109e+18 3.925503541e+16 5.52 1.208582441e+20 -6.834351619e+18 7.592998032e+16 5.54 1.157224169e+20 -1.042612829e+19 6.433323952e+17 5.56 1.097350774e+20 -1.166752122e+19 1.302908510e+18 5.58 1.032266806e+20 -9.505741526e+18 1.488202093e+18 5.60 9.645531491e+19 -3.325747811e+18 8.075286668e+17 5.62 8.961987231e+19 7.282758358e+18 -1.357833172e+18 5.64 8.287087433e+19 2.211768496e+19 -5.536590444e+18 5.66 7.631941484e+19 3.924529184e+19 -9.551075971e+18 5.68 7.004458520e+19 5.685147576e+19 -1.162349348e+19 5.70 6.409966998e+19 7.363863141e+19 -1.052967172e+19 5.72 5.851733814e+19 8.870906980e+19 -5.478230063e+18 5.74 5.331399628e+19 1.014720619e+20 4.008517128e+18 5.76 4.849341911e+19 1.115701919e+20 1.844444506e+19 5.78 4.404981416e+19 1.188213916e+20 3.601357232e+19 5.80 3.997039517e+19 1.232019160e+20 5.460481760e+19 5.82 3.623750415e+19 1.249802638e+20 7.265350177e+19 5.84 3.283033658e+19 1.244308503e+20 8.903134148e+19 5.86 2.972631919e+19 1.219237293e+20 1.029566744e+20 5.88 2.690218588e+19 1.180062249e+20 1.139213947e+20 5.90 2.433479443e+19 1.130671610e+20 1.216316810e+20 5.92 2.200172396e+19 1.074175480e+20 1.259601616e+20 5.94 1.988169020e+19 1.013057418e+20 1.269164835e+20 5.96 1.795481266e+19 9.492904227e+19 1.250674895e+20 5.98 1.620276426e+19 8.844315791e+19 1.211940907e+20 6.00 1.460883003e+19 8.196993207e+19 1.158589095e+20