# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Pal-S-Mukhopadhyay-S--Ba-Pd # implementation = 2024--Pal-S--Ba-Pd--LAMMPS--ipr1 # composition = BaPd3 # 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 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 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 nan nan nan 1.30 nan nan nan 1.32 nan nan nan 1.34 nan nan nan 1.36 nan nan nan 1.38 nan nan nan 1.40 4.669639195e+04 nan nan 1.42 3.720846876e+04 nan nan 1.44 2.969591087e+04 nan nan 1.46 2.373116251e+04 nan nan 1.48 1.898383313e+04 nan nan 1.50 1.519777081e+04 nan nan 1.52 1.217340742e+04 nan nan 1.54 9.754259326e+03 nan nan 1.56 7.816897793e+03 3.352557318e+04 nan 1.58 6.263676664e+03 2.730051820e+04 4.156741402e+04 1.60 5.017305998e+03 2.225523986e+04 3.387227245e+04 1.62 4.016584662e+03 1.815818951e+04 2.763718555e+04 1.64 3.212957663e+03 1.482521712e+04 2.257559996e+04 1.66 2.567755913e+03 1.210935588e+04 1.845934798e+04 1.68 2.050008281e+03 9.893191493e+03 1.510608251e+04 1.70 1.634800637e+03 8.082808552e+03 1.236973450e+04 1.72 1.302061209e+03 6.602806733e+03 1.013326619e+04 1.74 1.035622374e+03 5.392392604e+03 8.302910530e+03 1.76 8.224782224e+02 4.402322165e+03 6.803462326e+03 1.78 6.521724344e+02 3.592473783e+03 5.574341285e+03 1.80 5.163025261e+02 2.930028781e+03 4.566446919e+03 1.82 4.081093906e+02 2.388152490e+03 3.739778505e+03 1.84 3.221421619e+02 1.944956348e+03 3.061633567e+03 1.86 2.540037446e+02 1.582592868e+03 2.505256231e+03 1.88 2.001447129e+02 1.286480262e+03 2.048756899e+03 1.90 1.576932002e+02 1.044678670e+03 1.674215735e+03 1.92 1.243279197e+02 8.474051597e+02 1.366962881e+03 1.94 9.817662690e+01 6.866346231e+02 1.114993093e+03 1.96 7.772818283e+01 5.557741602e+02 9.084717515e+02 1.98 6.176709301e+01 4.493982003e+02 7.393240171e+02 2.00 4.932694874e+01 3.630347355e+02 6.009149518e+02 2.02 3.964814849e+01 2.930009358e+02 4.877900064e+02 2.04 3.213381130e+01 2.362709422e+02 3.954553779e+02 2.06 2.631630258e+01 1.903711865e+02 3.202007772e+02 2.08 2.183126300e+01 1.532908847e+02 2.589652668e+02 2.10 1.839492048e+01 1.233987139e+02 2.092296638e+02 2.12 1.578344455e+01 9.936962132e+01 1.689241090e+02 2.14 1.381605459e+01 8.011981937e+01 1.363455597e+02 2.16 1.234330132e+01 6.475443306e+01 1.100900060e+02 2.18 1.124188875e+01 5.253299133e+01 8.899646725e+01 2.20 1.041320919e+01 4.284595079e+01 7.210541891e+01 2.22 9.782339204e+00 3.519660386e+01 5.862557190e+01 2.24 9.296096157e+00 2.918496516e+01 4.790574780e+01 2.26 8.918227561e+00 2.449073779e+01 3.941232638e+01 2.28 8.622431323e+00 2.085517523e+01 3.270768999e+01 2.30 8.388142751e+00 1.806206123e+01 2.743284708e+01 2.32 8.198853543e+00 1.592722493e+01 2.329492206e+01 2.34 8.042029235e+00 1.429585784e+01 2.005500583e+01 2.36 7.909855579e+00 1.304018778e+01 1.752064846e+01 2.38 7.798075780e+00 1.205887098e+01 1.554034497e+01 2.40 7.703340867e+00 1.127673562e+01 1.399514318e+01 2.42 7.621022796e+00 1.064257938e+01 1.278980776e+01 2.44 7.544194063e+00 1.012412042e+01 1.184598578e+01 2.46 7.464070789e+00 9.700295616e+00 1.109693939e+01 2.48 7.372934134e+00 9.353940065e+00 1.048483001e+01 2.50 7.267261975e+00 9.068486312e+00 9.962737748e+00 2.52 7.149095995e+00 8.827191169e+00 9.497622717e+00 2.54 7.025037296e+00 8.613453964e+00 9.071396051e+00 2.56 6.903635325e+00 8.411543866e+00 8.679360775e+00 2.58 6.792071138e+00 8.207589894e+00 8.326381325e+00 2.60 6.693168583e+00 7.990805858e+00 8.021503812e+00 2.62 6.604680510e+00 7.755203197e+00 7.771744498e+00 2.64 6.520999343e+00 7.501245636e+00 7.577871746e+00 2.66 6.435713200e+00 7.236176190e+00 7.434488570e+00 2.68 6.344004810e+00 6.972931955e+00 7.332063583e+00 2.70 6.244296912e+00 6.727560934e+00 7.259329579e+00 2.72 6.138947835e+00 6.516022368e+00 7.205217584e+00 2.74 6.034024570e+00 6.350861391e+00 7.160223098e+00 2.76 5.937949954e+00 6.238872642e+00 7.117403095e+00 2.78 5.859248246e+00 6.179978818e+00 7.073089664e+00 2.80 5.804191159e+00 6.167998582e+00 7.026733469e+00 2.82 5.775412837e+00 6.192956271e+00 6.978568379e+00 2.84 5.771550713e+00 6.243456169e+00 6.928382310e+00 2.86 5.787821273e+00 6.308446684e+00 6.875537151e+00 2.88 5.817263578e+00 6.378254606e+00 6.819330120e+00 2.90 5.852267413e+00 6.445125836e+00 6.759552122e+00 2.92 5.885917495e+00 6.503222603e+00 6.696657317e+00 2.94 5.912912091e+00 6.548257164e+00 6.631307604e+00 2.96 5.930251774e+00 6.577350075e+00 6.564176578e+00 2.98 5.937484627e+00 6.588408038e+00 6.495844054e+00 3.00 5.936417708e+00 6.580428934e+00 6.426892195e+00 3.02 5.930289894e+00 6.553965686e+00 6.358303091e+00 3.04 5.922706843e+00 6.511346689e+00 6.291923259e+00 3.06 5.916740220e+00 6.456573357e+00 6.230361429e+00 3.08 5.914299084e+00 6.394851268e+00 6.176741101e+00 3.10 5.915868498e+00 6.331657611e+00 6.134288306e+00 3.12 5.920521327e+00 6.271677422e+00 6.105623853e+00 3.14 5.926174705e+00 6.218110732e+00 6.092063353e+00 3.16 5.930018586e+00 6.172399680e+00 6.093236190e+00 3.18 5.929022354e+00 6.134428417e+00 6.107157010e+00 3.20 5.920428082e+00 6.103089759e+00 6.130411029e+00 3.22 5.902157840e+00 6.076985453e+00 6.158485265e+00 3.24 5.873090283e+00 6.055007973e+00 6.186460935e+00 3.26 5.833187985e+00 6.036629826e+00 6.209598175e+00 3.28 5.783377970e+00 6.021855163e+00 6.223711775e+00 3.30 5.725282651e+00 6.010916731e+00 6.225374939e+00 3.32 5.661051778e+00 6.003885598e+00 6.212037320e+00 3.34 5.593183385e+00 6.000374286e+00 6.182148982e+00 3.36 5.524467706e+00 5.999341595e+00 6.135222341e+00 3.38 5.457909672e+00 5.998754847e+00 6.071537283e+00 3.40 5.396645583e+00 5.995717414e+00 5.992198126e+00 3.42 5.343798538e+00 5.986923702e+00 5.899420240e+00 3.44 5.302229468e+00 5.969130168e+00 5.796704260e+00 3.46 5.274227286e+00 5.939578457e+00 5.688804442e+00 3.48 5.261220076e+00 5.896344545e+00 5.581436842e+00 3.50 5.263594166e+00 5.838605969e+00 5.480733887e+00 3.52 5.280677994e+00 5.766822681e+00 5.392529992e+00 3.54 5.310896932e+00 5.682822451e+00 5.321630013e+00 3.56 5.352031571e+00 5.589727602e+00 5.271222109e+00 3.58 5.401416164e+00 5.491527138e+00 5.242522489e+00 3.60 5.456187972e+00 5.392661134e+00 5.234788867e+00 3.62 5.513563037e+00 5.297693110e+00 5.245665293e+00 3.64 5.571040037e+00 5.210959502e+00 5.271705678e+00 3.66 5.626531307e+00 5.136238182e+00 5.308945048e+00 3.68 5.678410523e+00 5.076475301e+00 5.353414262e+00 3.70 5.725457406e+00 5.033595601e+00 5.401537215e+00 3.72 5.766840788e+00 5.008410233e+00 5.450390982e+00 3.74 5.802077718e+00 5.000628683e+00 5.497838413e+00 3.76 5.830805891e+00 5.008973004e+00 5.542558661e+00 3.78 5.852682809e+00 5.031380325e+00 5.584007883e+00 3.80 5.867405835e+00 5.065266096e+00 5.622305591e+00 3.82 5.874742090e+00 5.107812055e+00 5.657777536e+00 3.84 5.874563975e+00 5.156243562e+00 5.690544956e+00 3.86 5.866888628e+00 5.208069896e+00 5.720465363e+00 3.88 5.851918255e+00 5.261273603e+00 5.747142127e+00 3.90 5.830076930e+00 5.314396001e+00 5.769972778e+00 3.92 5.802038410e+00 5.366414835e+00 5.788227317e+00 3.94 5.768739065e+00 5.416696927e+00 5.801144756e+00 3.96 5.731370445e+00 5.465007645e+00 5.808036583e+00 3.98 5.691347321e+00 5.511495970e+00 5.808388245e+00 4.00 5.650249395e+00 5.556618158e+00 5.801951959e+00 4.02 5.609738230e+00 5.600904034e+00 5.788825082e+00 4.04 5.571455243e+00 5.644818085e+00 5.769507536e+00 4.06 5.536911168e+00 5.688711945e+00 5.744930357e+00 4.08 5.507380831e+00 5.732792056e+00 5.716446754e+00 4.10 5.483817943e+00 5.777105113e+00 5.685776098e+00 4.12 5.466801701e+00 5.821542312e+00 5.654864804e+00 4.14 5.456521063e+00 5.865859401e+00 5.625697350e+00 4.16 5.452795490e+00 5.909706913e+00 5.600127264e+00 4.18 5.455125040e+00 5.952664222e+00 5.579714911e+00 4.20 5.462759684e+00 5.994272023e+00 5.565592896e+00 4.22 5.474777445e+00 6.034059701e+00 5.558381313e+00 4.24 5.490162737e+00 6.071566101e+00 5.558164500e+00 4.26 5.507878816e+00 6.106353816e+00 5.564527873e+00 4.28 5.526929933e+00 6.138018160e+00 5.576642157e+00 4.30 5.546398015e+00 6.166192475e+00 5.593376008e+00 4.32 5.565460992e+00 6.190551425e+00 5.613417434e+00 4.34 5.583420315e+00 6.210813596e+00 5.635388255e+00 4.36 5.599723828e+00 6.226732970e+00 5.657941897e+00 4.38 5.613980331e+00 6.238068880e+00 5.679840784e+00 4.40 5.625921534e+00 6.244581181e+00 5.700014227e+00 4.42 5.635334176e+00 6.246038180e+00 5.717600373e+00 4.44 5.642057169e+00 6.242226582e+00 5.731976712e+00 4.46 5.645990205e+00 6.232963126e+00 5.742783197e+00 4.48 5.647101639e+00 6.218107463e+00 5.749940468e+00 4.50 5.645429764e+00 6.197575443e+00 5.753632356e+00 4.52 5.641067179e+00 6.171351722e+00 5.754196862e+00 4.54 5.634154333e+00 6.139500328e+00 5.752081881e+00 4.56 5.624876759e+00 6.102171888e+00 5.747838536e+00 4.58 5.613457169e+00 6.059606573e+00 5.742104221e+00 4.60 5.600142027e+00 6.012132544e+00 5.735573723e+00 4.62 5.585183335e+00 5.960160701e+00 5.728959692e+00 4.64 5.568817531e+00 5.904177534e+00 5.722945912e+00 4.66 5.551244279e+00 5.844738516e+00 5.718138702e+00 4.68 5.532608454e+00 5.782464329e+00 5.715022732e+00 4.70 5.512988396e+00 5.718041157e+00 5.713927175e+00 4.72 5.492392604e+00 5.652224370e+00 5.715006429e+00 4.74 5.470765675e+00 5.585842764e+00 5.718237074e+00 4.76 5.448002763e+00 5.519798746e+00 5.723430000e+00 4.78 5.423970538e+00 5.455059313e+00 5.730254375e+00 4.80 5.398531783e+00 5.392633658e+00 5.738268943e+00 4.82 5.371570453e+00 5.333535835e+00 5.746955984e+00 4.84 5.343014229e+00 5.278734424e+00 5.755753997e+00 4.86 5.312852103e+00 5.229094739e+00 5.764086436e+00 4.88 5.281145281e+00 5.185321634e+00 5.771385097e+00 4.90 5.248030623e+00 5.147911722e+00 5.777107958e+00 4.92 5.213716771e+00 5.117122511e+00 5.780752061e+00 4.94 5.178474089e+00 5.092962953e+00 5.781862530e+00 4.96 5.142620348e+00 5.075206156e+00 5.780039011e+00 4.98 5.106504631e+00 5.063421394e+00 5.774940804e+00 5.00 5.070491974e+00 5.057020046e+00 5.766291807e+00 5.02 5.034949369e+00 5.055306986e+00 5.753883173e+00 5.04 5.000222027e+00 5.057514968e+00 5.737549657e+00 5.06 4.966614679e+00 5.062836163e+00 5.717149225e+00 5.08 4.934389591e+00 5.070463940e+00 5.692571024e+00 5.10 4.903767869e+00 5.079627511e+00 5.663747615e+00 5.12 4.874931413e+00 5.089617728e+00 5.630668820e+00 5.14 4.848024442e+00 5.099804975e+00 5.593396719e+00 5.16 4.823154235e+00 5.109650631e+00 5.552081018e+00 5.18 4.800391379e+00 5.118713788e+00 5.506973624e+00 5.20 4.779770323e+00 5.126654825e+00 5.458440902e+00 5.22 4.761291088e+00 5.133237186e+00 5.406971768e+00 5.24 4.744922785e+00 5.138325341e+00 5.353179623e+00 5.26 4.730609055e+00 5.141841347e+00 5.297796247e+00 5.28 4.718275045e+00 5.143711937e+00 5.241656249e+00 5.30 4.707835164e+00 5.143863672e+00 5.185671507e+00 5.32 4.699200754e+00 5.142224909e+00 5.130796245e+00 5.34 4.692286722e+00 5.138728319e+00 5.077984777e+00 5.36 4.687016573e+00 5.133314004e+00 5.028145261e+00 5.38 4.683315255e+00 5.125933264e+00 4.982093760e+00 5.40 4.681093384e+00 5.116553024e+00 4.940513249e+00 5.42 4.680246507e+00 5.105160863e+00 4.903921750e+00 5.44 4.680657632e+00 5.091770541e+00 4.872652669e+00 5.46 4.682200254e+00 5.076427791e+00 4.846848729e+00 5.48 4.684742138e+00 5.059216071e+00 4.826469173e+00 5.50 4.688149919e+00 5.040261800e+00 4.811308307e+00 5.52 4.692294346e+00 5.019738543e+00 4.801022399e+00 5.54 4.697055911e+00 4.997869471e+00 4.795161472e+00 5.56 4.702330249e+00 4.974927448e+00 4.793202631e+00 5.58 4.708025565e+00 4.951232118e+00 4.794582128e+00 5.60 4.714051338e+00 4.927143566e+00 4.798724117e+00 5.62 4.720318879e+00 4.903052408e+00 4.805064913e+00 5.64 4.726744535e+00 4.879366548e+00 4.813072326e+00 5.66 4.733252122e+00 4.856495297e+00 4.822260199e+00 5.68 4.739774662e+00 4.834831964e+00 4.832198708e+00 5.70 4.746255536e+00 4.814736385e+00 4.842521168e+00 5.72 4.752649204e+00 4.796518721e+00 4.852928181e+00 5.74 4.758921611e+00 4.780426394e+00 4.863189892e+00 5.76 4.765050386e+00 4.766635062e+00 4.873147066e+00 5.78 4.771024938e+00 4.755244308e+00 4.882711437e+00 5.80 4.776844858e+00 4.746278205e+00 4.891855959e+00 5.82 4.782512945e+00 4.739690305e+00 4.900572535e+00 5.84 4.788031983e+00 4.735372224e+00 4.908852499e+00 5.86 4.793404653e+00 4.733164696e+00 4.916686040e+00 5.88 4.798633539e+00 4.732869932e+00 4.924062153e+00 5.90 4.803721119e+00 4.734264207e+00 4.930968593e+00 5.92 4.808669773e+00 4.737109774e+00 4.937391838e+00 5.94 4.813481777e+00 4.741165506e+00 4.943317066e+00 5.96 4.818159304e+00 4.746195894e+00 4.948728142e+00 5.98 4.822704425e+00 4.751978283e+00 4.953607633e+00 6.00 4.827119104e+00 4.758308408e+00 4.957936849e+00