# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Fe # implementation = 2025--Ostovari-Moghaddam-A--Zr-Fe--LAMMPS--ipr1 # composition = Fe3Zr # 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 4.145707492e+02 nan nan 0.92 3.865926383e+02 nan nan 0.94 3.603786700e+02 nan nan 0.96 3.358217698e+02 nan nan 0.98 3.128211880e+02 3.680736868e+02 nan 1.00 2.912821343e+02 3.452635395e+02 nan 1.02 2.711154331e+02 3.237672234e+02 3.880052653e+02 1.04 2.522371985e+02 3.035122197e+02 3.648147298e+02 1.06 2.345685276e+02 2.844298885e+02 3.429080953e+02 1.08 2.180352113e+02 2.664552667e+02 3.222175236e+02 1.10 2.025674615e+02 2.495268767e+02 3.026786349e+02 1.12 1.880996539e+02 2.335865438e+02 2.842303369e+02 1.14 1.745700852e+02 2.185792240e+02 2.668146622e+02 1.16 1.619207447e+02 2.044528397e+02 2.503766134e+02 1.18 1.500970984e+02 1.911581243e+02 2.348640153e+02 1.20 1.390478858e+02 1.786484747e+02 2.202273749e+02 1.22 1.287249279e+02 1.668798110e+02 2.064197478e+02 1.24 1.190829470e+02 1.558104439e+02 1.933966108e+02 1.26 1.100793957e+02 1.454009487e+02 1.811157414e+02 1.28 1.016742971e+02 1.356140455e+02 1.695371024e+02 1.30 9.383009289e+01 1.264144860e+02 1.586227326e+02 1.32 8.651150111e+01 1.177689460e+02 1.483366425e+02 1.34 7.968538155e+01 1.096459230e+02 1.386447153e+02 1.36 7.332060930e+01 1.020156402e+02 1.295146127e+02 1.38 6.738795537e+01 9.484995397e+01 1.209156854e+02 1.40 6.185997429e+01 8.812226749e+01 1.128188872e+02 1.42 5.671089831e+01 8.180744797e+01 1.051966949e+02 1.44 5.191653756e+01 7.588174856e+01 9.802303049e+01 1.46 4.745418619e+01 7.032273423e+01 9.127318795e+01 1.48 4.330253384e+01 6.510921156e+01 8.492376380e+01 1.50 3.944158236e+01 6.022116207e+01 7.895259055e+01 1.52 3.585256728e+01 5.563967916e+01 7.333867390e+01 1.54 3.251788399e+01 5.134690832e+01 6.806213273e+01 1.56 2.942101811e+01 4.732599035e+01 6.310414218e+01 1.58 2.654648005e+01 4.356100777e+01 5.844687966e+01 1.60 2.387974331e+01 4.003693386e+01 5.407347328e+01 1.62 2.140718649e+01 3.673958441e+01 4.996795304e+01 1.64 1.911603860e+01 3.365557214e+01 4.611520448e+01 1.66 1.699432771e+01 3.077226335e+01 4.250092439e+01 1.68 1.503083253e+01 2.807773694e+01 3.911157904e+01 1.70 1.321503688e+01 2.556074565e+01 3.593436433e+01 1.72 1.153708688e+01 2.321067919e+01 3.295716788e+01 1.74 9.987750625e+00 2.101752953e+01 3.016853318e+01 1.76 8.558380289e+00 1.897185785e+01 2.755762547e+01 1.78 7.240876430e+00 1.706476335e+01 2.511419924e+01 1.80 6.027654479e+00 1.528785374e+01 2.282856756e+01 1.82 4.911613167e+00 1.363321716e+01 2.069157279e+01 1.84 3.886104868e+00 1.209339578e+01 1.869455883e+01 1.86 2.944907701e+00 1.066136071e+01 1.682934485e+01 1.88 2.082199292e+00 9.330488252e+00 1.508820018e+01 1.90 1.292532124e+00 8.094537448e+00 1.346382064e+01 1.92 5.708103475e-01 6.947628857e+00 1.194930599e+01 1.94 -8.773200392e-02 5.884224412e+00 1.053813857e+01 1.96 -6.875514959e-01 4.899108430e+00 9.224162967e+00 1.98 -1.232814534e+00 3.987369600e+00 8.001566814e+00 2.00 -1.727415457e+00 3.144383947e+00 6.864862472e+00 2.02 -2.174993515e+00 2.365798760e+00 5.808869753e+00 2.04 -2.578948845e+00 1.647517334e+00 4.828699439e+00 2.06 -2.942457463e+00 9.856845771e-01 3.919737706e+00 2.08 -3.268485340e+00 3.766734034e-01 3.077631350e+00 2.10 -3.559801646e+00 -1.829281678e-01 2.298273734e+00 2.12 -3.818991156e+00 -6.963291690e-01 1.577791514e+00 2.14 -4.048465926e+00 -1.166547196e+00 9.125320265e-01 2.16 -4.250476237e+00 -1.596419298e+00 2.990513194e-01 2.18 -4.427120879e+00 -1.988612245e+00 -2.658971556e-01 2.20 -4.580356797e+00 -2.345632254e+00 -7.853732976e-01 2.22 -4.712008151e+00 -2.669834178e+00 -1.262260540e+00 2.24 -4.823774813e+00 -2.963430165e+00 -1.699275477e+00 2.26 -4.917240341e+00 -3.228497870e+00 -2.098977026e+00 2.28 -4.993879461e+00 -3.466988199e+00 -2.463775075e+00 2.30 -5.055065087e+00 -3.680732611e+00 -2.795938686e+00 2.32 -5.102074903e+00 -3.871450043e+00 -3.097603876e+00 2.34 -5.136097537e+00 -4.040753423e+00 -3.370780969e+00 2.36 -5.158238348e+00 -4.190155835e+00 -3.617361565e+00 2.38 -5.169524859e+00 -4.321076337e+00 -3.839125154e+00 2.40 -5.170911843e+00 -4.434845448e+00 -4.037745348e+00 2.42 -5.163286092e+00 -4.532710338e+00 -4.214795809e+00 2.44 -5.147470890e+00 -4.615839717e+00 -4.371755850e+00 2.46 -5.124230201e+00 -4.685328450e+00 -4.510015728e+00 2.48 -5.094272594e+00 -4.742201920e+00 -4.630881669e+00 2.50 -5.058254919e+00 -4.787420137e+00 -4.735580611e+00 2.52 -5.016785756e+00 -4.821881610e+00 -4.825264692e+00 2.54 -4.970428635e+00 -4.846427018e+00 -4.901015509e+00 2.56 -4.919705059e+00 -4.861842650e+00 -4.963848126e+00 2.58 -4.865097334e+00 -4.868863661e+00 -5.014714881e+00 2.60 -4.807051213e+00 -4.868177145e+00 -5.054508981e+00 2.62 -4.745978375e+00 -4.860425023e+00 -5.084067897e+00 2.64 -4.682258747e+00 -4.846206771e+00 -5.104176577e+00 2.66 -4.616242666e+00 -4.826081994e+00 -5.115570493e+00 2.68 -4.548252917e+00 -4.800572842e+00 -5.118938494e+00 2.70 -4.478586624e+00 -4.770166299e+00 -5.114925537e+00 2.72 -4.407517031e+00 -4.735316329e+00 -5.104135238e+00 2.74 -4.335295157e+00 -4.696445905e+00 -5.087132297e+00 2.76 -4.262151350e+00 -4.653948916e+00 -5.064444790e+00 2.78 -4.188296738e+00 -4.608191963e+00 -5.036566323e+00 2.80 -4.113924581e+00 -4.559516054e+00 -5.003958073e+00 2.82 -4.039211540e+00 -4.508238195e+00 -4.967050719e+00 2.84 -3.964318853e+00 -4.454652891e+00 -4.926246256e+00 2.86 -3.889393326e+00 -4.399033557e+00 -4.881919713e+00 2.88 -3.814568316e+00 -4.341633845e+00 -4.834420772e+00 2.90 -3.739966006e+00 -4.282688897e+00 -4.784075297e+00 2.92 -3.665695979e+00 -4.222416516e+00 -4.731186776e+00 2.94 -3.591857431e+00 -4.161018277e+00 -4.676037682e+00 2.96 -3.518539879e+00 -4.098680563e+00 -4.618890752e+00 2.98 -3.445823767e+00 -4.035575545e+00 -4.559990201e+00 3.00 -3.373781146e+00 -3.971862099e+00 -4.499562860e+00 3.02 -3.302476305e+00 -3.907686673e+00 -4.437819251e+00 3.04 -3.231966366e+00 -3.843184096e+00 -4.374954602e+00 3.06 -3.162301831e+00 -3.778478341e+00 -4.311149798e+00 3.08 -3.093527093e+00 -3.713683243e+00 -4.246572282e+00 3.10 -3.025680916e+00 -3.648903171e+00 -4.181376902e+00 3.12 -2.958796879e+00 -3.584233661e+00 -4.115706709e+00 3.14 -2.892903785e+00 -3.519762006e+00 -4.049693708e+00 3.16 -2.828026050e+00 -3.455567815e+00 -3.983459562e+00 3.18 -2.764184058e+00 -3.391723538e+00 -3.917116261e+00 3.20 -2.701394494e+00 -3.328294951e+00 -3.850766748e+00 3.22 -2.639670651e+00 -3.265341617e+00 -3.784505503e+00 3.24 -2.579022718e+00 -3.202917319e+00 -3.718419102e+00 3.26 -2.519458048e+00 -3.141070466e+00 -3.652586735e+00 3.28 -2.460981400e+00 -3.079844463e+00 -3.587080698e+00 3.30 -2.403595174e+00 -3.019278078e+00 -3.521966851e+00 3.32 -2.347299619e+00 -2.959405763e+00 -3.457305049e+00 3.34 -2.292093033e+00 -2.900257975e+00 -3.393149551e+00 3.36 -2.237971945e+00 -2.841861458e+00 -3.329549403e+00 3.38 -2.184931282e+00 -2.784239527e+00 -3.266548790e+00 3.40 -2.132964529e+00 -2.727412312e+00 -3.204187378e+00 3.42 -2.082063869e+00 -2.671397004e+00 -3.142500625e+00 3.44 -2.032220322e+00 -2.616208077e+00 -3.081520082e+00 3.46 -1.983423864e+00 -2.561857496e+00 -3.021273664e+00 3.48 -1.935663545e+00 -2.508354911e+00 -2.961772153e+00 3.50 -1.888927592e+00 -2.455707841e+00 -2.902703029e+00 3.52 -1.843203506e+00 -2.403921845e+00 -2.843308822e+00 3.54 -1.798478152e+00 -2.353000676e+00 -2.785074045e+00 3.56 -1.754737843e+00 -2.302946437e+00 -2.728888153e+00 3.58 -1.711968412e+00 -2.253759711e+00 -2.673538441e+00 3.60 -1.670155286e+00 -2.205439698e+00 -2.619033857e+00 3.62 -1.629283546e+00 -2.157984328e+00 -2.565381390e+00 3.64 -1.589337989e+00 -2.111390377e+00 -2.512586230e+00 3.66 -1.550303178e+00 -2.065653570e+00 -2.460651907e+00 3.68 -1.512163495e+00 -2.020768678e+00 -2.409580427e+00 3.70 -1.474903183e+00 -1.976729609e+00 -2.359372399e+00 3.72 -1.438506390e+00 -1.933529492e+00 -2.310027147e+00 3.74 -1.402957201e+00 -1.891160751e+00 -2.261542823e+00 3.76 -1.368239678e+00 -1.849615184e+00 -2.213916508e+00 3.78 -1.334337889e+00 -1.808884025e+00 -2.167144305e+00 3.80 -1.301235932e+00 -1.768958007e+00 -2.121221430e+00 3.82 -1.268917967e+00 -1.729827423e+00 -2.076142291e+00 3.84 -1.237368234e+00 -1.691482174e+00 -2.031900567e+00 3.86 -1.206571073e+00 -1.653911824e+00 -1.988489279e+00 3.88 -1.176510948e+00 -1.617105641e+00 -1.945900856e+00 3.90 -1.147172457e+00 -1.581052643e+00 -1.904127194e+00 3.92 -1.118540350e+00 -1.545741635e+00 -1.863159718e+00 3.94 -1.090599542e+00 -1.511161245e+00 -1.822989432e+00 3.96 -1.063335125e+00 -1.477299957e+00 -1.783606966e+00 3.98 -1.036732375e+00 -1.444146141e+00 -1.745002626e+00 4.00 -1.010776765e+00 -1.411688084e+00 -1.707166434e+00 4.02 -9.845915209e-01 -1.379914012e+00 -1.670088166e+00 4.04 -9.452652325e-01 -1.348812116e+00 -1.633757390e+00 4.06 -8.396315647e-01 -1.318370569e+00 -1.598163499e+00 4.08 -6.059360660e-01 -1.288577555e+00 -1.563295740e+00 4.10 -5.788296003e-01 -1.259421276e+00 -1.529143242e+00 4.12 -5.595103978e-01 -1.230889976e+00 -1.495695046e+00 4.14 -5.407353622e-01 -1.202971952e+00 -1.462940123e+00 4.16 -5.224918345e-01 -1.175655570e+00 -1.430867403e+00 4.18 -5.047673836e-01 -1.148929275e+00 -1.399465789e+00 4.20 -4.875498078e-01 -1.122781603e+00 -1.368724177e+00 4.22 -4.708271356e-01 -1.097201190e+00 -1.338631474e+00 4.24 -4.545876260e-01 -1.072176783e+00 -1.309176613e+00 4.26 -4.388197682e-01 -1.047433186e+00 -1.280348568e+00 4.28 -4.235122812e-01 -1.017618256e+00 -1.252136364e+00 4.30 -4.086541129e-01 -9.672109647e-01 -1.224529090e+00 4.32 -3.942344391e-01 -8.855492934e-01 -1.197515910e+00 4.34 -3.802426616e-01 -8.451706625e-01 -1.171086071e+00 4.36 -3.666684071e-01 -8.259653335e-01 -1.145228913e+00 4.38 -3.535015249e-01 -8.071770545e-01 -1.119933875e+00 4.40 -3.407553137e-01 -7.887970316e-01 -1.095190503e+00 4.42 -3.300639553e-01 -7.708165996e-01 -1.070988453e+00 4.44 -3.506464913e-01 -7.532272242e-01 -1.047317503e+00 4.46 -3.287122728e-01 -7.360205039e-01 -1.024167549e+00 4.48 -1.483441375e-01 -7.191881708e-01 -1.001528616e+00 4.50 -1.446707652e-01 -7.027220920e-01 -9.793908557e-01 4.52 -1.410831753e-01 -6.866142698e-01 -9.577445556e-01 4.54 -1.375794968e-01 -6.708568429e-01 -9.365801362e-01 4.56 -1.341578961e-01 -6.554420855e-01 -9.158881556e-01 4.58 -1.308165754e-01 -6.403624080e-01 -8.956593105e-01 4.60 -1.275537731e-01 -6.256103563e-01 -8.758844378e-01 4.62 -1.243677625e-01 -6.111786113e-01 -8.565545151e-01 4.64 -1.212568519e-01 -5.970599883e-01 -8.376606616e-01 4.66 -1.182193837e-01 -5.832474359e-01 -8.191941384e-01 4.68 -1.152537338e-01 -5.697340355e-01 -8.011463487e-01 4.70 -1.123583113e-01 -5.565129996e-01 -7.835088374e-01 4.72 -1.095315579e-01 -5.435776709e-01 -7.662732909e-01 4.74 -1.067719472e-01 -5.309215207e-01 -7.494315368e-01 4.76 -1.040779842e-01 -5.185381480e-01 -7.329755427e-01 4.78 -1.014482047e-01 -5.064212771e-01 -7.168974158e-01 4.80 -9.888117498e-02 -4.945647568e-01 -7.011894014e-01 4.82 -9.637549105e-02 -4.829625584e-01 -6.858438824e-01 4.84 -9.392977810e-02 -4.716087741e-01 -6.708533773e-01 4.86 -9.154269006e-02 -4.604976150e-01 -6.562105395e-01 4.88 -8.921290899e-02 -4.496234097e-01 -6.419081555e-01 4.90 -8.693914460e-02 -4.389806023e-01 -6.279391433e-01 4.92 -8.448490026e-02 -4.276539069e-01 -6.130613577e-01 4.94 -7.891384720e-02 -4.041856455e-01 -5.816566132e-01 4.96 -6.313897233e-02 -3.385530729e-01 -4.918911869e-01 4.98 -3.103190208e-02 -1.888853420e-01 -2.803323464e-01 5.00 -1.140460413e-23 -2.368373821e-22 -2.478392207e-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 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