# 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 = 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 2025-07-01 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 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 nan nan 0.86 nan nan nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan nan nan 0.98 nan nan nan nan nan nan nan nan nan nan 1.00 nan nan nan nan nan nan nan nan nan nan 1.02 nan nan nan nan nan nan nan nan nan nan 1.04 nan nan nan nan nan nan nan nan nan nan 1.06 nan nan nan nan nan nan nan nan nan nan 1.08 nan nan nan nan nan nan nan nan nan nan 1.10 nan nan nan nan nan nan nan nan nan nan 1.12 nan nan nan nan nan nan nan nan 1.688021553e+06 nan 1.14 nan nan nan nan nan nan nan nan 1.579166588e+06 nan 1.16 nan nan nan nan nan nan nan nan 1.477623585e+06 nan 1.18 nan nan nan nan nan nan nan nan 1.382773820e+06 nan 1.20 nan nan nan nan nan nan nan nan 1.294062607e+06 nan 1.22 nan nan nan nan nan 9.876139684e+05 nan nan 1.210992419e+06 nan 1.24 nan nan nan nan nan 9.192951556e+05 nan nan 1.133108457e+06 nan 1.26 nan nan nan nan nan 8.552350000e+05 nan nan 1.059992542e+06 nan 1.28 nan nan nan nan nan 7.951219545e+05 nan nan 9.912691914e+05 nan 1.30 nan nan nan nan nan 7.386801213e+05 nan nan 9.266078590e+05 nan 1.32 nan nan nan nan nan 6.856630219e+05 nan nan 8.657145512e+05 nan 1.34 nan nan nan nan nan 6.358400684e+05 nan nan 8.083239421e+05 nan 1.36 nan nan nan nan nan 5.889941169e+05 nan nan 7.541960098e+05 nan 1.38 nan nan nan 1.710517932e+06 1.710511762e+06 5.449253126e+05 nan nan 7.031106904e+05 1.087495885e+06 1.40 nan 1.025776811e+06 nan 1.621001102e+06 1.620984186e+06 5.034506535e+05 nan nan 6.548609661e+05 1.023570122e+06 1.42 nan 9.657263021e+05 nan 1.536449853e+06 1.536422468e+06 4.643986526e+05 9.843929141e+05 nan 6.092502708e+05 9.631021565e+05 1.44 nan 9.089076687e+05 nan 1.456521297e+06 1.456487669e+06 4.276059566e+05 9.265679668e+05 nan 5.660962727e+05 9.058663303e+05 1.46 nan 8.550919888e+05 nan 1.380901502e+06 1.380867012e+06 3.929190308e+05 8.717660687e+05 nan 5.252354846e+05 8.516524397e+05 1.48 nan 8.040669520e+05 nan 1.309300591e+06 1.309269707e+06 3.601959107e+05 8.197853623e+05 nan 4.865236047e+05 8.002606122e+05 1.50 nan 7.556386869e+05 nan 1.241451666e+06 1.241427315e+06 3.293049182e+05 7.704456767e+05 nan 4.498309677e+05 7.515028751e+05 1.52 nan 7.096326190e+05 nan 1.177107900e+06 1.177091491e+06 3.001242000e+05 7.235824635e+05 nan 4.150373766e+05 7.052077712e+05 1.54 nan 6.658915708e+05 nan 1.116037814e+06 1.116029174e+06 2.725442847e+05 6.790416026e+05 nan 3.820304073e+05 6.612213515e+05 1.56 nan 6.242714494e+05 9.383996002e+05 1.058022851e+06 1.058020164e+06 2.464691614e+05 6.366778972e+05 9.738342153e+05 3.507058132e+05 6.194052402e+05 1.58 1.002815508e+06 5.846384575e+05 8.875994059e+05 1.002858634e+06 1.002858562e+06 2.218125754e+05 5.963561504e+05 9.217398808e+05 3.209679022e+05 5.796336046e+05 1.60 9.503170784e+05 5.468688456e+05 8.392530849e+05 9.503582858e+05 9.503567918e+05 1.984913410e+05 5.579522691e+05 8.721617983e+05 2.927289605e+05 5.417888088e+05 1.62 9.003316639e+05 5.108495835e+05 7.932042478e+05 9.003539194e+05 9.003477298e+05 1.764210072e+05 5.213539065e+05 8.249374293e+05 2.659072024e+05 5.057577922e+05 1.64 8.527008248e+05 4.764778917e+05 7.493019922e+05 8.526942050e+05 8.526822370e+05 1.555169583e+05 4.864597642e+05 7.799155864e+05 2.404243913e+05 4.714319253e+05 1.66 8.072755760e+05 4.436597285e+05 7.074029333e+05 8.072401063e+05 8.072243786e+05 1.356979688e+05 4.531766270e+05 7.369563973e+05 2.162046232e+05 4.387095507e+05 1.68 7.639156949e+05 4.123075400e+05 6.673759116e+05 7.638612160e+05 7.638464392e+05 1.168891674e+05 4.214160601e+05 6.959316381e+05 1.931748474e+05 4.074994438e+05 1.70 7.224900188e+05 3.823393961e+05 6.291053743e+05 7.224331940e+05 7.224248633e+05 9.902335987e+04 3.910933623e+05 6.567250492e+05 1.712661982e+05 3.777222083e+05 1.72 6.828787687e+05 3.536793440e+05 5.924906742e+05 6.828378013e+05 6.828399232e+05 8.204037510e+04 3.621287825e+05 6.192320827e+05 1.504148782e+05 3.493072537e+05 1.74 6.449760342e+05 3.262576979e+05 5.574433945e+05 6.449649431e+05 6.449788954e+05 6.615084083e+04 3.344490342e+05 5.833587010e+05 1.305621356e+05 3.221878236e+05 1.76 6.086898486e+05 3.000106185e+05 5.238839599e+05 6.087144180e+05 6.087392367e+05 5.309079285e+04 3.079873922e+05 5.490190756e+05 1.116534481e+05 2.962984431e+05 1.78 5.739385092e+05 2.748790981e+05 4.917372115e+05 5.739955639e+05 5.740288826e+05 4.264705507e+04 2.826828321e+05 5.161332346e+05 9.363778459e+04 2.715760786e+05 1.80 5.406457069e+05 2.508085953e+05 4.609294080e+05 5.407253798e+05 5.407642181e+05 3.428407998e+04 2.584789732e+05 4.846253600e+05 7.646732505e+04 2.479624135e+05 1.82 5.087374751e+05 2.277487715e+05 4.313889040e+05 5.088264213e+05 5.088675723e+05 2.757854637e+04 2.353234328e+05 4.544228815e+05 6.096548903e+04 2.254040999e+05 1.84 4.781410942e+05 2.056533663e+05 4.030489082e+05 4.782253467e+05 4.782655789e+05 2.219553987e+04 2.131680070e+05 4.254561822e+05 4.857633530e+04 2.038506635e+05 1.86 4.487860670e+05 1.844801015e+05 3.758488359e+05 4.488532008e+05 4.488895786e+05 1.786975480e+04 1.919687518e+05 3.976588980e+05 3.871396265e+04 1.832521149e+05 1.88 4.206053318e+05 1.641895599e+05 3.497335020e+05 4.206465227e+05 4.206768405e+05 1.439051048e+04 1.716851578e+05 3.709685371e+05 3.085953187e+04 1.635581877e+05 1.90 3.935358808e+05 1.447437848e+05 3.246516185e+05 3.935479688e+05 3.935710996e+05 1.158995177e+04 1.522783472e+05 3.453273661e+05 2.460171197e+04 1.447192472e+05 1.92 3.675195540e+05 1.261059055e+05 3.005550692e+05 3.675058242e+05 3.675218295e+05 9.334013159e+03 1.337093129e+05 3.206831926e+05 1.961410779e+04 1.266880720e+05 1.94 3.425036244e+05 1.082403078e+05 2.773984078e+05 3.424725047e+05 3.424824736e+05 7.515490169e+03 1.159383001e+05 2.969895024e+05 1.563755234e+04 1.094215592e+05 1.96 3.184404910e+05 9.111301279e+04 2.551385692e+05 3.184029169e+05 3.184087145e+05 6.048664055e+03 9.892538525e+04 2.742044926e+05 1.246616001e+04 9.288153098e+04 1.98 2.952866837e+05 7.469257283e+04 2.337344692e+05 2.952534398e+05 2.952575215e+05 4.865000706e+03 8.263177300e+04 2.522896132e+05 9.936306714e+03 7.703460136e+04 2.00 2.730023217e+05 5.998028830e+04 2.131468854e+05 2.729819488e+05 2.729871317e+05 3.909655884e+03 6.720852525e+04 2.312084803e+05 7.917902005e+03 6.250107899e+04 2.02 2.515507334e+05 4.812793335e+04 1.933391865e+05 2.515484146e+05 2.515574234e+05 3.138665940e+03 5.430800244e+04 2.109264808e+05 6.307469875e+03 5.064849239e+04 2.04 2.308978230e+05 3.859805074e+04 1.742783054e+05 2.309153318e+05 2.309301978e+05 2.516706219e+03 4.387476982e+04 1.914108909e+05 5.022630434e+03 4.104350561e+04 2.06 2.110116144e+05 3.093981867e+04 1.559355041e+05 2.110479044e+05 2.110694930e+05 2.015330506e+03 3.543756496e+04 1.726312249e+05 3.997726722e+03 3.325901034e+04 2.08 1.918623135e+05 2.478895939e+04 1.382861131e+05 1.919141749e+05 1.919420734e+05 1.611575419e+03 2.861553673e+04 1.545593708e+05 3.180378278e+03 2.694884327e+04 2.10 1.734224043e+05 1.985127754e+04 1.213081395e+05 1.734849293e+05 1.735176616e+05 1.286851045e+03 2.310046080e+04 1.371693109e+05 2.528756166e+03 2.183278313e+04 2.12 1.556663434e+05 1.588930357e+04 1.049805510e+05 1.557334672e+05 1.557689468e+05 1.026073005e+03 1.864268666e+04 1.204365441e+05 2.009439661e+03 1.768425363e+04 2.14 1.385697894e+05 1.271152650e+04 8.928183379e+04 1.386351898e+05 1.386712465e+05 8.169793887e+02 1.504001447e+04 1.043374475e+05 1.595718372e+03 1.432011561e+04 2.16 1.221089214e+05 1.016370564e+04 7.418950697e+04 1.221670694e+05 1.222018400e+05 6.495939990e+02 1.212881520e+04 8.884877914e+04 1.266250832e+03 1.159225114e+04 2.18 1.062600817e+05 8.121806548e+03 6.060481851e+04 1.063071381e+05 1.063392055e+05 5.158060244e+02 9.776794412e+03 7.394759492e+04 1.003997728e+03 9.380712927e+03 2.20 9.100002738e+04 6.486173726e+03 4.948442592e+04 9.103413907e+04 9.106242119e+04 4.090356642e+02 7.877039645e+03 6.054515543e+04 7.953639963e+02 7.588244802e+03 2.22 7.630631153e+04 5.176736784e+03 4.038989168e+04 7.632727275e+04 7.635083195e+04 3.239614957e+02 6.343139783e+03 4.954760039e+04 6.295077903e+02 6.135882862e+03 2.24 6.277235740e+04 4.129121501e+03 3.295471460e+04 6.278001550e+04 6.279595570e+04 2.562938821e+02 5.105207254e+03 4.052997720e+04 4.977801858e+02 4.959453214e+03 2.26 5.157470583e+04 3.291536709e+03 2.687831307e+04 5.157271989e+04 5.158145568e+04 2.025825511e+02 4.106666924e+03 3.313819065e+04 3.932764414e+02 4.006796052e+03 2.28 4.235583933e+04 2.622307229e+03 2.191398709e+04 4.234760046e+04 4.235048355e+04 1.600534532e+02 3.301690531e+03 2.708116636e+04 3.104820986e+02 3.235522592e+03 2.30 3.476851213e+04 2.087927452e+03 1.785926030e+04 3.475660993e+04 3.475508664e+04 1.264709056e+02 2.653137586e+03 2.211970018e+04 2.449925382e+02 2.611213738e+03 2.32 2.852620863e+04 1.661494508e+03 1.454820183e+04 2.851264258e+04 2.850819213e+04 1.000310663e+02 2.130902954e+03 1.805727245e+04 1.932872036e+02 2.105960416e+03 2.34 2.339255668e+04 1.321430526e+03 1.184508812e+04 2.337887081e+04 2.337288155e+04 7.928003850e+01 1.710595668e+03 1.473246964e+04 1.525503492e+02 1.697157704e+03 2.36 1.917259297e+04 1.050438027e+03 9.639005716e+03 1.915990795e+04 1.915353572e+04 6.304391818e+01 1.372474929e+03 1.201274201e+04 1.205283855e+02 1.366512074e+03 2.38 1.570547789e+04 8.346497091e+02 7.839335122e+03 1.569450370e+04 1.568858042e+04 5.037556681e+01 1.100585775e+03 9.789226813e+03 9.541631740e+01 1.099222584e+03 2.40 1.285841857e+04 6.629472883e+02 6.372002148e+03 1.284953065e+04 1.284455491e+04 4.051458014e+01 8.820521757e+02 7.972480167e+03 7.576921335e+01 8.833047941e+02 2.42 1.052172731e+04 5.264210460e+02 5.176393247e+03 1.051506814e+04 1.051126011e+04 3.285463646e+01 7.064937097e+02 6.488996068e+03 6.043300675e+01 7.090473148e+02 2.44 8.604837456e+03 4.179383436e+02 4.202847630e+03 8.600400238e+03 8.597782658e+03 2.691637180e+01 5.655468622e+02 5.278379450e+03 4.848860342e+01 5.685773450e+02 2.46 7.033047660e+03 3.317967862e+02 3.410639098e+03 7.030727823e+03 7.029202267e+03 2.232310279e+01 4.524752620e+02 4.291045065e+03 3.920593181e+01 4.555054569e+02 2.48 5.744830154e+03 2.634456745e+02 2.766368403e+03 5.744441211e+03 5.743845888e+03 1.877906334e+01 3.618516775e+02 3.486316897e+03 3.200700958e+01 3.646364605e+02 2.50 4.689586436e+03 2.092599220e+02 2.242679596e+03 4.690854484e+03 4.691001513e+03 1.605306867e+01 2.893006996e+02 2.830850061e+03 2.643551579e+01 2.917421913e+02 2.52 3.825735787e+03 1.663548009e+02 1.817204023e+03 3.828299145e+03 3.828998301e+03 1.396530162e+01 2.312912451e+02 2.297322102e+03 2.213177001e+01 2.333797492e+02 2.54 3.119094890e+03 1.324342584e+02 1.471677769e+03 3.122528902e+03 3.123603441e+03 1.237551837e+01 1.849723835e+02 1.863352038e+03 1.881198410e+01 1.867457359e+02 2.56 2.541531390e+03 1.056681926e+02 1.191204252e+03 2.545394784e+03 2.546690754e+03 1.117273443e+01 1.480423880e+02 1.510611109e+03 1.625230996e+01 1.495595091e+02 2.58 2.069866767e+03 8.459345869e+01 9.636430552e+02 2.073753808e+03 2.075143897e+03 1.026709407e+01 1.186437865e+02 1.224094925e+03 1.427685018e+01 1.199686474e+02 2.60 1.684993013e+03 6.803558321e+01 7.791071052e+02 1.688577214e+03 1.689962620e+03 9.584138385e+00 9.527964336e+01 9.915266902e+02 1.274874055e+01 9.647081846e+01 2.62 1.371160854e+03 5.505017286e+01 6.295512007e+02 1.374222695e+03 1.375533345e+03 9.061895062e+00 7.674602254e+01 8.028684270e+02 1.156257653e+01 7.784905985e+01 2.64 1.115406884e+03 4.487943931e+01 5.084341292e+02 1.117839011e+03 1.119031406e+03 8.650345081e+00 6.207655052e+01 6.499230047e+02 1.063748063e+01 6.311886293e+01 2.66 9.070872172e+02 3.691858508e+01 4.104389473e+02 9.088760301e+02 9.099282724e+02 8.311982904e+00 5.049708339e+01 5.260058195e+02 9.911718680e+00 5.148558325e+01 2.68 7.374830594e+02 3.068881785e+01 3.312427679e+02 7.386800482e+02 7.395862889e+02 8.021497714e+00 4.138828034e+01 4.256722712e+02 9.338473730e+00 4.231038685e+01 2.70 5.994645102e+02 2.581486603e+01 2.673279116e+02 6.001580962e+02 6.009235053e+02 7.764204449e+00 3.425419684e+01 3.444919158e+02 8.882613343e+00 3.508197153e+01 2.72 4.872066184e+02 2.200573903e+01 2.158288530e+02 4.874999875e+02 4.881363849e+02 7.533812187e+00 2.869557079e+01 2.788608327e+02 8.517638769e+00 2.939074067e+01 2.74 3.959531087e+02 1.903795926e+01 1.744082258e+02 3.959482679e+02 3.964703530e+02 7.329429452e+00 2.438789798e+01 2.258482282e+02 8.222892483e+00 2.490946098e+01 2.76 3.218220436e+02 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