# 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 = Ba # 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 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 nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 3.686670784e+02 nan 0.86 nan nan nan nan nan nan nan nan 3.376550604e+02 nan 0.88 nan nan nan nan nan nan nan nan 3.096084261e+02 nan 0.90 nan nan nan nan nan nan nan nan 2.841492039e+02 nan 0.92 nan nan nan nan nan 2.233283804e+02 nan nan 2.609605436e+02 nan 0.94 nan nan nan nan nan 2.051456888e+02 nan nan 2.398076875e+02 nan 0.96 nan nan nan nan nan 1.885804779e+02 nan nan 2.205237068e+02 nan 0.98 nan nan nan nan nan 1.735249407e+02 nan nan 2.029660387e+02 nan 1.00 nan nan nan nan nan 1.598596636e+02 nan nan 1.869812324e+02 nan 1.02 nan nan nan nan nan 1.474384932e+02 nan nan 1.724026280e+02 nan 1.04 nan nan nan 3.614515687e+02 3.614308719e+02 1.360970745e+02 nan nan 1.590599215e+02 2.335944259e+02 1.06 nan 2.137312939e+02 nan 3.362559743e+02 3.362462051e+02 1.256754804e+02 2.193448243e+02 nan 1.467942748e+02 2.163749005e+02 1.08 nan 1.979784326e+02 nan 3.130335385e+02 3.130465212e+02 1.160474830e+02 2.032674838e+02 nan 1.354758808e+02 2.005485666e+02 1.10 nan 1.834604861e+02 nan 2.915996443e+02 2.916328453e+02 1.071328616e+02 1.884340252e+02 nan 1.250107376e+02 1.860074108e+02 1.12 nan 1.700614799e+02 nan 2.717841113e+02 2.718222250e+02 9.888391778e+01 1.747520030e+02 nan 1.153354339e+02 1.726390502e+02 1.14 nan 1.576835293e+02 nan 2.534384449e+02 2.534625479e+02 9.126445932e+01 1.621401733e+02 nan 1.064046393e+02 1.603260086e+02 1.16 nan 1.462422326e+02 nan 2.364347815e+02 2.364326802e+02 8.423734197e+01 1.505192410e+02 2.184649057e+02 9.817993904e+01 1.489479257e+02 1.18 2.207183501e+02 1.356603510e+02 1.965244340e+02 2.206627041e+02 2.206346440e+02 7.775895477e+01 1.398074337e+02 2.037639113e+02 9.062098230e+01 1.383923066e+02 1.20 2.061430210e+02 1.258663692e+02 1.833014298e+02 2.060250678e+02 2.059832114e+02 7.177983171e+01 1.299165921e+02 1.900845486e+02 8.368090795e+01 1.285652204e+02 1.22 1.925570327e+02 1.167939992e+02 1.709831300e+02 1.924329220e+02 1.923957774e+02 6.625237619e+01 1.207549512e+02 1.773367130e+02 7.730623979e+01 1.193973854e+02 1.24 1.798719687e+02 1.083817481e+02 1.594876020e+02 1.798012456e+02 1.797860488e+02 6.113882950e+01 1.122348578e+02 1.654576588e+02 7.143969546e+01 1.108465243e+02 1.26 1.680305251e+02 1.005747479e+02 1.487575667e+02 1.680486443e+02 1.680648449e+02 5.641263158e+01 1.042809568e+02 1.544026629e+02 6.602515637e+01 1.028921474e+02 1.28 1.569937862e+02 9.332513996e+01 1.387541307e+02 1.570983296e+02 1.571438518e+02 5.205668971e+01 9.683900115e+01 1.441316867e+02 6.101152231e+01 9.552181641e+01 1.30 1.467283338e+02 8.659173917e+01 1.294468160e+02 1.468826091e+02 1.469449651e+02 4.805745612e+01 8.987814853e+01 1.345998101e+02 5.635404221e+01 8.871554000e+01 1.32 1.371956009e+02 8.033542534e+01 1.208058777e+02 1.373455390e+02 1.374067317e+02 4.439835318e+01 8.338343832e+01 1.257535293e+02 5.201411873e+01 8.243887947e+01 1.34 1.283452418e+02 7.451788981e+01 1.127943580e+02 1.284409939e+02 1.284833693e+02 4.105433830e+01 7.734493806e+01 1.175322720e+02 4.795900759e+01 7.664617051e+01 1.36 1.201161254e+02 6.910144103e+01 1.053639960e+02 1.201285632e+02 1.201397214e+02 3.798927319e+01 7.174949989e+01 1.098728176e+02 4.416208769e+01 7.128607612e+01 1.38 1.124425144e+02 6.405145890e+01 9.845852705e+01 1.123695577e+02 1.123456347e+02 3.515915665e+01 6.657637264e+01 1.027140919e+02 4.060283396e+01 6.630606255e+01 1.40 1.052617710e+02 5.933818557e+01 9.201736186e+01 1.051250735e+02 1.050713701e+02 3.251854053e+01 6.179723079e+01 9.600167112e+01 3.726688489e+01 6.165720930e+01 1.42 9.851840706e+01 5.493621955e+01 8.598107446e+01 9.835527844e+01 9.828426417e+01 3.002710714e+01 5.737742787e+01 8.969077267e+01 3.414548037e+01 5.729815061e+01 1.44 9.216838550e+01 5.082469740e+01 8.029913926e+01 9.202026841e+01 9.194811710e+01 2.765525716e+01 5.327844929e+01 8.374832471e+01 3.123368567e+01 5.319597721e+01 1.46 8.618076839e+01 4.698533978e+01 7.493438223e+01 8.608186868e+01 8.602465530e+01 2.538693497e+01 4.946126069e+01 7.815206816e+01 2.852773452e+01 4.932608775e+01 1.48 8.053499314e+01 4.340113001e+01 6.986298387e+01 8.050580773e+01 8.047645758e+01 2.321893510e+01 4.588909583e+01 7.288765406e+01 2.602244763e+01 4.567224741e+01 1.50 7.521813144e+01 4.005584510e+01 6.507187729e+01 7.526367274e+01 7.526981232e+01 2.115674131e+01 4.253017583e+01 6.794547932e+01 2.370965626e+01 4.222564841e+01 1.52 7.022168460e+01 3.693322491e+01 6.055662638e+01 7.033284860e+01 7.037542837e+01 1.920990671e+01 3.935932463e+01 6.331781906e+01 2.157793840e+01 3.898300781e+01 1.54 6.553808186e+01 3.401702700e+01 5.631733389e+01 6.569502390e+01 6.576826770e+01 1.738818160e+01 3.635876546e+01 5.899623032e+01 1.961336053e+01 3.594400721e+01 1.56 6.115821634e+01 3.129236718e+01 5.235370299e+01 6.133453355e+01 6.142730924e+01 1.569854598e+01 3.351824093e+01 5.496899952e+01 1.780087889e+01 3.310798218e+01 1.58 5.707054084e+01 2.874599951e+01 4.866118290e+01 5.723750234e+01 5.733553810e+01 1.414326434e+01 3.083354368e+01 5.122008921e+01 1.612577362e+01 3.047132847e+01 1.60 5.326012245e+01 2.636577265e+01 4.522905654e+01 5.339098531e+01 5.347941121e+01 1.271904444e+01 2.830406218e+01 4.772924426e+01 1.457459246e+01 2.802538005e+01 1.62 4.970833724e+01 2.414038704e+01 4.204187754e+01 4.978235282e+01 4.984805409e+01 1.141796484e+01 2.593005252e+01 4.447292860e+01 1.313535278e+01 2.575633854e+01 1.64 4.639344893e+01 2.205928014e+01 3.908136372e+01 4.639888962e+01 4.643231565e+01 1.022887914e+01 2.371060115e+01 4.142637386e+01 1.179773764e+01 2.364686274e+01 1.66 4.329221899e+01 2.011217378e+01 3.632793300e+01 4.322764692e+01 4.322387324e+01 9.139385080e+00 2.164209001e+01 3.856558962e+01 1.055272921e+01 2.167885275e+01 1.68 4.038063097e+01 1.828867181e+01 3.376170453e+01 4.025501731e+01 4.021415637e+01 8.137605139e+00 1.971762340e+01 3.586867625e+01 9.392090263e+00 1.983592978e+01 1.70 3.763551568e+01 1.657842771e+01 3.136220109e+01 3.746682854e+01 3.739373194e+01 7.212737108e+00 1.792754244e+01 3.331703742e+01 8.307941928e+00 1.810547709e+01 1.72 3.503615894e+01 1.497196944e+01 2.910849331e+01 3.484863402e+01 3.475199755e+01 6.355281244e+00 1.626066151e+01 3.089623538e+01 7.292740348e+00 1.647886705e+01 1.74 3.256632342e+01 1.346144915e+01 2.698047403e+01 3.238625993e+01 3.227724409e+01 5.557357146e+00 1.470544223e+01 2.859607747e+01 6.339433756e+00 1.495123246e+01 1.76 3.021512269e+01 1.204035945e+01 2.495983183e+01 3.006632115e+01 2.995697975e+01 4.812631077e+00 1.325125386e+01 2.641015032e+01 5.441453136e+00 1.352031707e+01 1.78 2.797632159e+01 1.070295263e+01 2.303088180e+01 2.787656158e+01 2.777838310e+01 4.115960711e+00 1.188949617e+01 2.433478733e+01 4.592893797e+00 1.218464485e+01 1.80 2.584707648e+01 9.443955995e+00 2.118172989e+01 2.580610310e+01 2.572889808e+01 3.463299010e+00 1.061405418e+01 2.236777891e+01 3.788908800e+00 1.094215961e+01 1.82 2.382623943e+01 8.258858762e+00 1.940504664e+01 2.384559679e+01 2.379689320e+01 2.851634689e+00 9.421162185e+00 2.050727605e+01 3.025849020e+00 9.789364098e+00 1.84 2.191313087e+01 7.144375838e+00 1.769810571e+01 2.198725693e+01 2.197192958e+01 2.278946513e+00 8.308599584e+00 1.875132927e+01 2.301067990e+00 8.721001935e+00 1.86 2.010707660e+01 6.098337052e+00 1.606216368e+01 2.022481981e+01 2.024484604e+01 1.744100505e+00 7.274650151e+00 1.709756222e+01 1.612713139e+00 7.730178640e+00 1.88 1.840663573e+01 5.119288367e+00 1.450149252e+01 1.855332486e+01 1.860777428e+01 1.246685612e+00 6.317103206e+00 1.554281873e+01 9.595323182e-01 6.808727112e+00 1.90 1.680907199e+01 4.205945054e+00 1.302192379e+01 1.696867020e+01 1.705384954e+01 7.868100138e-01 5.432539514e+00 1.408300346e+01 3.407770763e-01 5.947869987e+00 1.92 1.531017433e+01 3.356593782e+00 1.162903674e+01 1.546718760e+01 1.557693768e+01 3.646402423e-01 4.616180946e+00 1.271322933e+01 -2.437839278e-01 5.139278123e+00 1.94 1.390430971e+01 2.568779348e+00 1.032668662e+01 1.404547393e+01 1.417165574e+01 -2.006857527e-02 3.862036267e+00 1.142808797e+01 -7.939182512e-01 4.375407702e+00 1.96 1.258467509e+01 1.839454282e+00 9.116340649e+00 1.270025563e+01 1.283343620e+01 -3.681109359e-01 3.163150753e+00 1.022198111e+01 -1.309132336e+00 3.649513522e+00 1.98 1.134425934e+01 1.165152362e+00 7.996831425e+00 1.142851807e+01 1.155877147e+01 -6.809808607e-01 2.512073148e+00 9.089702033e+00 -1.788872533e+00 2.955853390e+00 2.00 1.017676914e+01 5.421160513e-01 6.964388926e+00 1.022765150e+01 1.034539548e+01 -9.610642605e-01 1.901370608e+00 8.026827408e+00 -2.232605480e+00 2.289873651e+00 2.02 9.076749791e+00 -3.353382684e-02 6.013045383e+00 9.095310942e+00 9.192125245e+00 -1.211650340e+00 1.324043427e+00 7.029678983e+00 -2.639938718e+00 1.648141970e+00 2.04 8.039644330e+00 -5.656207014e-01 5.135284614e+00 8.029368903e+00 8.098671797e+00 -1.436787190e+00 7.737840238e-01 6.095316919e+00 -3.010787875e+00 1.028284248e+00 2.06 7.061995288e+00 -1.057767437e+00 4.322980096e+00 7.027873498e+00 7.065318858e+00 -1.641038543e+00 2.452692237e-01 5.221409876e+00 -3.345507632e+00 4.289896094e-01 2.08 6.141509089e+00 -1.513392672e+00 3.568391852e+00 6.089004018e+00 6.092596119e+00 -1.829109124e+00 -2.655051864e-01 4.405894581e+00 -3.644909670e+00 -1.500231608e-01 2.10 5.276763315e+00 -1.935813549e+00 2.864993682e+00 5.211038342e+00 5.181074747e+00 -2.005340620e+00 -7.611656923e-01 3.646705947e+00 -3.910146643e+00 -7.081651117e-01 2.12 4.466776381e+00 -2.328284732e+00 2.207636219e+00 4.392198069e+00 4.331043958e+00 -2.173471738e+00 -1.243080917e+00 2.941500829e+00 -4.142650465e+00 -1.244196024e+00 2.14 3.710582679e+00 -2.694018888e+00 1.592404104e+00 3.630483326e+00 3.542218614e+00 -2.336517935e+00 -1.711509903e+00 2.287387043e+00 -4.344165668e+00 -1.756404775e+00 2.16 3.006950872e+00 -3.036251834e+00 1.016389927e+00 2.923577855e+00 2.813566276e+00 -2.496684145e+00 -2.165784149e+00 1.680752845e+00 -4.516784405e+00 -2.242657841e+00 2.18 2.353991856e+00 -3.358261900e+00 4.774861338e-01 2.268683825e+00 2.143136845e+00 -2.655260169e+00 -2.604530918e+00 1.117189148e+00 -4.662944645e+00 -2.700621031e+00 2.20 1.748835424e+00 -3.663282874e+00 -2.583318196e-02 1.662383016e+00 1.527956544e+00 -2.812568231e+00 -3.025924433e+00 5.915690962e-01 -4.785357555e+00 -3.128024006e+00 2.22 1.187501147e+00 -3.954328142e+00 -4.948321905e-01 1.100643750e+00 9.640776425e-01 -2.968081983e+00 -3.427904451e+00 9.831822699e-02 -4.886904934e+00 -3.522877407e+00 2.24 6.650118107e-01 -4.233979177e+00 -9.308336234e-01 5.789083154e-01 4.467076876e-01 -3.120630010e+00 -3.808389841e+00 -3.681590481e-01 -4.970539537e+00 -3.883607658e+00 2.26 1.758188249e-01 -4.504192485e+00 -1.335502035e+00 9.228350157e-02 -2.956389533e-02 -3.268651116e+00 -4.165512897e+00 -8.129893170e-01 -5.039168479e+00 -4.209026093e+00 2.28 -2.857737456e-01 -4.766169569e+00 -1.711059681e+00 -3.642192048e-01 -4.704695567e-01 -3.410469414e+00 -4.497830082e+00 -1.240473106e+00 -5.095517346e+00 -4.498403211e+00 2.30 -7.252125685e-01 -5.020280104e+00 -2.060403752e+00 -7.953724051e-01 -8.816419332e-01 -3.544551487e+00 -4.804384881e+00 -1.653845711e+00 -5.142027083e+00 -4.751607513e+00 2.32 -1.147303367e+00 -5.266003994e+00 -2.387103633e+00 -1.205476774e+00 -1.268316596e+00 -3.669712358e+00 -5.084677743e+00 -2.055153149e+00 -5.180773048e+00 -4.969206352e+00 2.34 -1.555895753e+00 -5.502044944e+00 -2.695275274e+00 -1.598170893e+00 -1.635127734e+00 -3.785248728e+00 -5.338674722e+00 -2.445309363e+00 -5.213422627e+00 -5.152522354e+00 2.36 -1.953648449e+00 -5.726549716e+00 -2.989304774e+00 -1.976283160e+00 -1.985941928e+00 -3.890969020e+00 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