# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Ni # implementation = 2025--Ostovari-Moghaddam-A--Zr-Ni--LAMMPS--ipr1 # composition = Ni3Zr # 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 3.626269220e+02 nan nan 0.92 3.387286757e+02 nan nan 0.94 3.163093119e+02 nan nan 0.96 2.952801136e+02 nan nan 0.98 2.755575843e+02 2.975056482e+02 nan 1.00 2.570631447e+02 2.793594476e+02 nan 1.02 2.397228460e+02 2.622496665e+02 3.510660787e+02 1.04 2.234671002e+02 2.461188912e+02 3.299454859e+02 1.06 2.082304270e+02 2.309128286e+02 3.099984460e+02 1.08 1.939512140e+02 2.165801395e+02 2.911675364e+02 1.10 1.805714918e+02 2.030722801e+02 2.733968761e+02 1.12 1.680367218e+02 1.903433517e+02 2.566322866e+02 1.14 1.562955962e+02 1.783499595e+02 2.408214284e+02 1.16 1.452998500e+02 1.670510771e+02 2.259139072e+02 1.18 1.350040831e+02 1.564079200e+02 2.118613492e+02 1.20 1.253655937e+02 1.463838243e+02 1.986174477e+02 1.22 1.163442204e+02 1.369441331e+02 1.861379812e+02 1.24 1.079021939e+02 1.280560879e+02 1.743808094e+02 1.26 1.000039972e+02 1.196887265e+02 1.633058476e+02 1.28 9.261623372e+01 1.118127860e+02 1.528750260e+02 1.30 8.570750339e+01 1.044006109e+02 1.430522361e+02 1.32 7.924828541e+01 9.742606640e+01 1.338032671e+02 1.34 7.321082803e+01 9.086445607e+01 1.250957359e+02 1.36 6.756904484e+01 8.469244397e+01 1.168990126e+02 1.38 6.229841671e+01 7.888798095e+01 1.091841428e+02 1.40 5.737589971e+01 7.343023491e+01 1.019237701e+02 1.42 5.277983816e+01 6.829952476e+01 9.509205726e+01 1.44 4.848988279e+01 6.347725789e+01 8.866460987e+01 1.46 4.448691363e+01 5.894587103e+01 8.261840078e+01 1.48 4.075296737e+01 5.468877432e+01 7.693169746e+01 1.50 3.727116891e+01 5.069029817e+01 7.158399178e+01 1.52 3.402566689e+01 4.693564330e+01 6.655593282e+01 1.54 3.100157305e+01 4.341083320e+01 6.182926264e+01 1.56 2.818490493e+01 4.010266919e+01 5.738675507e+01 1.58 2.556253210e+01 3.699868804e+01 5.321215782e+01 1.60 2.312212543e+01 3.408712168e+01 4.929013732e+01 1.62 2.085210930e+01 3.135685921e+01 4.560622672e+01 1.64 1.874161668e+01 2.879741092e+01 4.214677674e+01 1.66 1.678044675e+01 2.639887421e+01 3.889890915e+01 1.68 1.495902507e+01 2.415190141e+01 3.585047297e+01 1.70 1.326836604e+01 2.204766933e+01 3.299000318e+01 1.72 1.170003759e+01 2.007785038e+01 3.030668169e+01 1.74 1.024612793e+01 1.823458540e+01 2.779030070e+01 1.76 8.899214267e+00 1.651045778e+01 2.543122807e+01 1.78 7.652333353e+00 1.489846914e+01 2.322037471e+01 1.80 6.498953782e+00 1.339201622e+01 2.114916393e+01 1.82 5.432949910e+00 1.198486909e+01 1.920950245e+01 1.84 4.448577327e+00 1.067115054e+01 1.739375315e+01 1.86 3.540449785e+00 9.445316522e+00 1.569470942e+01 1.88 2.703517475e+00 8.302137731e+00 1.410557090e+01 1.90 1.933046615e+00 7.236682167e+00 1.261992065e+01 1.92 1.224600238e+00 6.244298635e+00 1.123170371e+01 1.94 5.740201260e-01 5.320601142e+00 9.935206700e+00 1.96 -2.259017835e-02 4.461454175e+00 8.725038800e+00 1.98 -5.688813449e-01 3.662958750e+00 7.596113636e+00 2.00 -1.068273285e+00 2.921439229e+00 6.543632273e+00 2.02 -1.523969262e+00 2.233430890e+00 5.563067186e+00 2.04 -1.938969182e+00 1.595668129e+00 4.650147076e+00 2.06 -2.316082066e+00 1.005073345e+00 3.800842587e+00 2.08 -2.657937786e+00 4.587464248e-01 3.011352822e+00 2.10 -2.966998090e+00 -4.604520797e-02 2.278092583e+00 2.12 -3.245566968e+00 -5.118759776e-01 1.597680366e+00 2.14 -3.495800387e+00 -9.411710327e-01 9.669270061e-01 2.16 -3.719715447e+00 -1.336214647e+00 3.828249460e-01 2.18 -3.919198977e+00 -1.699158129e+00 -1.574618646e-01 2.20 -4.096015611e+00 -2.032027324e+00 -6.566075400e-01 2.22 -4.251815386e+00 -2.336729688e+00 -1.117133289e+00 2.24 -4.388140860e+00 -2.615060968e+00 -1.541415923e+00 2.26 -4.506433818e+00 -2.868711522e+00 -1.931695927e+00 2.28 -4.608041558e+00 -3.099272286e+00 -2.290085058e+00 2.30 -4.694222796e+00 -3.308240405e+00 -2.618573524e+00 2.32 -4.766153216e+00 -3.497024561e+00 -2.919036789e+00 2.34 -4.824930676e+00 -3.666949999e+00 -3.193241968e+00 2.36 -4.871580102e+00 -3.819263271e+00 -3.442853890e+00 2.38 -4.907058074e+00 -3.955136730e+00 -3.669440831e+00 2.40 -4.932257142e+00 -4.075672755e+00 -3.874479905e+00 2.42 -4.948009866e+00 -4.181907754e+00 -4.059362184e+00 2.44 -4.955092619e+00 -4.274815942e+00 -4.225397522e+00 2.46 -4.954229147e+00 -4.355312899e+00 -4.373819111e+00 2.48 -4.946093915e+00 -4.424258942e+00 -4.505787794e+00 2.50 -4.931315246e+00 -4.482462301e+00 -4.622396135e+00 2.52 -4.910478264e+00 -4.530682114e+00 -4.724672257e+00 2.54 -4.884127661e+00 -4.569631264e+00 -4.813583488e+00 2.56 -4.852770284e+00 -4.599979047e+00 -4.890039784e+00 2.58 -4.816877568e+00 -4.622353693e+00 -4.954896971e+00 2.60 -4.776887816e+00 -4.637344754e+00 -5.008959817e+00 2.62 -4.733208341e+00 -4.645505339e+00 -5.052984918e+00 2.64 -4.686217467e+00 -4.647354241e+00 -5.087683434e+00 2.66 -4.636266410e+00 -4.643377936e+00 -5.113723675e+00 2.68 -4.583681044e+00 -4.634032463e+00 -5.131733533e+00 2.70 -4.528763554e+00 -4.619745214e+00 -5.142302795e+00 2.72 -4.471793982e+00 -4.600916607e+00 -5.145985313e+00 2.74 -4.413031682e+00 -4.577921669e+00 -5.143301061e+00 2.76 -4.352716681e+00 -4.551111533e+00 -5.134738078e+00 2.78 -4.291070953e+00 -4.520814846e+00 -5.120754302e+00 2.80 -4.228299619e+00 -4.487339097e+00 -5.101779296e+00 2.82 -4.164592059e+00 -4.450971868e+00 -5.078215890e+00 2.84 -4.100122968e+00 -4.411982022e+00 -5.050441719e+00 2.86 -4.035053334e+00 -4.370620808e+00 -5.018810685e+00 2.88 -3.969531363e+00 -4.327122919e+00 -4.983654329e+00 2.90 -3.903693336e+00 -4.281707475e+00 -4.945283135e+00 2.92 -3.837664418e+00 -4.234578962e+00 -4.903987751e+00 2.94 -3.771559414e+00 -4.185928108e+00 -4.860040152e+00 2.96 -3.705483476e+00 -4.135932712e+00 -4.813694727e+00 2.98 -3.639532764e+00 -4.084758426e+00 -4.765189318e+00 3.00 -3.573795065e+00 -4.032559491e+00 -4.714746184e+00 3.02 -3.508350377e+00 -3.979479428e+00 -4.662572928e+00 3.04 -3.443271445e+00 -3.925651695e+00 -4.608863356e+00 3.06 -3.378624272e+00 -3.871200299e+00 -4.553798301e+00 3.08 -3.314468593e+00 -3.816240378e+00 -4.497546391e+00 3.10 -3.250858318e+00 -3.760878743e+00 -4.440264778e+00 3.12 -3.187841948e+00 -3.705214397e+00 -4.382099821e+00 3.14 -3.125462961e+00 -3.649339016e+00 -4.323187740e+00 3.16 -3.063760175e+00 -3.593337404e+00 -4.263655219e+00 3.18 -3.002768088e+00 -3.537287924e+00 -4.203619986e+00 3.20 -2.942517194e+00 -3.481262899e+00 -4.143191357e+00 3.22 -2.883034275e+00 -3.425328997e+00 -4.082470743e+00 3.24 -2.824342684e+00 -3.369547582e+00 -4.021552135e+00 3.26 -2.766462596e+00 -3.313975056e+00 -3.960522560e+00 3.28 -2.709411253e+00 -3.258663173e+00 -3.899462507e+00 3.30 -2.653203184e+00 -3.203659335e+00 -3.838446330e+00 3.32 -2.597850422e+00 -3.149006877e+00 -3.777542635e+00 3.34 -2.543362692e+00 -3.094745326e+00 -3.716814628e+00 3.36 -2.489747595e+00 -3.040910651e+00 -3.656320462e+00 3.38 -2.437010782e+00 -2.987535496e+00 -3.596113549e+00 3.40 -2.385156109e+00 -2.934649397e+00 -3.536242862e+00 3.42 -2.334185783e+00 -2.882278988e+00 -3.476753217e+00 3.44 -2.284100502e+00 -2.830448197e+00 -3.417685538e+00 3.46 -2.234899586e+00 -2.779178426e+00 -3.359077106e+00 3.48 -2.186581088e+00 -2.728488720e+00 -3.300961162e+00 3.50 -2.139141913e+00 -2.678395931e+00 -3.243353445e+00 3.52 -2.092577916e+00 -2.628914864e+00 -3.186249053e+00 3.54 -2.046884000e+00 -2.580058424e+00 -3.129739457e+00 3.56 -2.002054207e+00 -2.531837743e+00 -3.073881792e+00 3.58 -1.958081795e+00 -2.484262308e+00 -3.018642616e+00 3.60 -1.914959322e+00 -2.437340077e+00 -2.964039577e+00 3.62 -1.872678713e+00 -2.391077590e+00 -2.910088216e+00 3.64 -1.831231326e+00 -2.345480069e+00 -2.856802106e+00 3.66 -1.790608017e+00 -2.300551516e+00 -2.804192996e+00 3.68 -1.750799192e+00 -2.256294805e+00 -2.752270930e+00 3.70 -1.711794864e+00 -2.212711764e+00 -2.701044369e+00 3.72 -1.673584700e+00 -2.169803256e+00 -2.650520305e+00 3.74 -1.636158067e+00 -2.127569254e+00 -2.600704366e+00 3.76 -1.599504071e+00 -2.086008909e+00 -2.551600909e+00 3.78 -1.563611599e+00 -2.045120616e+00 -2.503213120e+00 3.80 -1.528469352e+00 -2.004902076e+00 -2.455543099e+00 3.82 -1.494065880e+00 -1.965350353e+00 -2.408591937e+00 3.84 -1.460389610e+00 -1.926461925e+00 -2.362359798e+00 3.86 -1.427428874e+00 -1.888232739e+00 -2.316845989e+00 3.88 -1.395171937e+00 -1.850658252e+00 -2.272049025e+00 3.90 -1.363607018e+00 -1.813733478e+00 -2.227966696e+00 3.92 -1.332722311e+00 -1.777453030e+00 -2.184596121e+00 3.94 -1.302506008e+00 -1.741811154e+00 -2.141933807e+00 3.96 -1.272946314e+00 -1.706801769e+00 -2.099975699e+00 3.98 -1.244031462e+00 -1.672418498e+00 -2.058717229e+00 4.00 -1.215749734e+00 -1.638654698e+00 -2.018153361e+00 4.02 -1.189228258e+00 -1.605503490e+00 -1.978278632e+00 4.04 -1.180620234e+00 -1.572957788e+00 -1.939087194e+00 4.06 -1.231284554e+00 -1.541010319e+00 -1.900572848e+00 4.08 -1.332980442e+00 -1.509653652e+00 -1.862729080e+00 4.10 -1.311437537e+00 -1.478880214e+00 -1.825549096e+00 4.12 -1.286714728e+00 -1.448682315e+00 -1.789025844e+00 4.14 -1.262490397e+00 -1.419052164e+00 -1.753152050e+00 4.16 -1.238755298e+00 -1.389981888e+00 -1.717920240e+00 4.18 -1.215500271e+00 -1.361463546e+00 -1.683322767e+00 4.20 -1.192716251e+00 -1.333489144e+00 -1.649351829e+00 4.22 -1.170394271e+00 -1.306050651e+00 -1.615999493e+00 4.24 -1.148525466e+00 -1.279140012e+00 -1.583257718e+00 4.26 -1.127101080e+00 -1.252846388e+00 -1.551118364e+00 4.28 -1.106112468e+00 -1.229149753e+00 -1.519573218e+00 4.30 -1.085551098e+00 -1.213061769e+00 -1.488614005e+00 4.32 -1.065408558e+00 -1.203655576e+00 -1.458232402e+00 4.34 -1.045676551e+00 -1.183317815e+00 -1.428420055e+00 4.36 -1.026346905e+00 -1.159532980e+00 -1.399168585e+00 4.38 -1.007411569e+00 -1.136201049e+00 -1.370469609e+00 4.40 -9.876987868e-01 -1.113314762e+00 -1.342314740e+00 4.42 -9.455437139e-01 -1.090866898e+00 -1.314695605e+00 4.44 -8.045291628e-01 -1.068850280e+00 -1.287603848e+00 4.46 -4.160284212e-01 -1.047257776e+00 -1.261031144e+00 4.48 -2.020665827e-01 -1.026082308e+00 -1.234969201e+00 4.50 -1.976623918e-01 -1.005316856e+00 -1.209409770e+00 4.52 -1.933523377e-01 -9.849544597e-01 -1.184344651e+00 4.54 -1.891344162e-01 -9.649882217e-01 -1.159765698e+00 4.56 -1.850066678e-01 -9.454113134e-01 -1.135664826e+00 4.58 -1.809671776e-01 -9.262169760e-01 -1.112034012e+00 4.60 -1.770140734e-01 -9.073985227e-01 -1.088865305e+00 4.62 -1.731455249e-01 -8.889493419e-01 -1.066150823e+00 4.64 -1.693597425e-01 -8.708628983e-01 -1.043882763e+00 4.66 -1.656549763e-01 -8.531327351e-01 -1.022053401e+00 4.68 -1.620295150e-01 -8.357524754e-01 -1.000655095e+00 4.70 -1.584816851e-01 -8.187158232e-01 -9.796802854e-01 4.72 -1.550098496e-01 -8.020165648e-01 -9.591215027e-01 4.74 -1.516124073e-01 -7.856485695e-01 -9.389713644e-01 4.76 -1.482877918e-01 -7.696057902e-01 -9.192225787e-01 4.78 -1.450344709e-01 -7.538822644e-01 -8.998679458e-01 4.80 -1.418509452e-01 -7.384721142e-01 -8.809003585e-01 4.82 -1.387357478e-01 -7.233695465e-01 -8.623128042e-01 4.84 -1.356874431e-01 -7.085688538e-01 -8.440983647e-01 4.86 -1.327046265e-01 -6.940644134e-01 -8.262502176e-01 4.88 -1.297859231e-01 -6.798506882e-01 -8.087616361e-01 4.90 -1.269299875e-01 -6.659222258e-01 -7.916259901e-01 4.92 -1.238759297e-01 -6.513790191e-01 -7.741346207e-01 4.94 -1.173404693e-01 -6.246580293e-01 -7.469567004e-01 4.96 -9.862920308e-02 -5.498468070e-01 -6.751960605e-01 4.98 -5.532991144e-02 -3.436623479e-01 -4.468680283e-01 5.00 -8.304619273e-23 -5.816765539e-22 -6.052571823e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00