# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Al # implementation = 2022--Mendelev-M-I--Ni-Al--LAMMPS--ipr1 # composition = AlNi # 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 2022-10-04 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 5.267007088e+05 5.267007088e+05 nan nan 0.88 nan nan nan nan 4.789123649e+05 4.789123649e+05 nan nan 0.90 nan nan nan nan 4.352967623e+05 4.352967623e+05 nan nan 0.92 nan nan nan nan 3.954098940e+05 3.954098940e+05 nan nan 0.94 nan nan nan nan 3.588638491e+05 3.588638491e+05 nan nan 0.96 nan nan nan nan 3.253184350e+05 3.253184350e+05 nan nan 0.98 nan nan nan nan 2.944741526e+05 2.944741526e+05 nan nan 1.00 5.108347462e+05 5.108347462e+05 nan nan 2.660660814e+05 2.660660814e+05 nan nan 1.02 4.703238298e+05 4.703238298e+05 nan nan 2.398592737e+05 2.398592737e+05 nan nan 1.04 4.328827116e+05 4.328827116e+05 nan nan 2.156455185e+05 2.156455185e+05 nan nan 1.06 3.982268837e+05 3.982268837e+05 nan nan 1.932400667e+05 1.932400667e+05 nan nan 1.08 3.661032882e+05 3.661032882e+05 nan nan 1.724782509e+05 1.724782509e+05 nan nan 1.10 3.362860281e+05 3.362860281e+05 nan nan 1.532130928e+05 1.532130928e+05 nan nan 1.12 3.085729039e+05 3.085729039e+05 4.575146217e+05 4.575146217e+05 1.353135133e+05 1.353135133e+05 4.914151251e+05 4.914151251e+05 1.14 2.827824233e+05 2.827824233e+05 4.239390048e+05 4.239390048e+05 1.186621529e+05 1.186621529e+05 4.560740500e+05 4.560740500e+05 1.16 2.587514715e+05 2.587514715e+05 3.926500884e+05 3.926500884e+05 1.031534675e+05 1.031534675e+05 4.231387600e+05 4.231387600e+05 1.18 2.363335512e+05 2.363335512e+05 3.634572755e+05 3.634572755e+05 8.869239912e+04 8.869239912e+04 3.924085163e+05 3.924085163e+05 1.20 2.153968057e+05 2.153968057e+05 3.361886126e+05 3.361886126e+05 7.519315717e+04 7.519315717e+04 3.637025199e+05 3.637025199e+05 1.22 1.958220082e+05 1.958220082e+05 3.106889187e+05 3.106889187e+05 6.257823632e+04 6.257823632e+04 3.368576198e+05 3.368576198e+05 1.24 1.775010168e+05 1.775010168e+05 2.868177958e+05 2.868177958e+05 5.092253105e+04 5.092253105e+04 3.117263887e+05 3.117263887e+05 1.26 1.603356716e+05 1.603356716e+05 2.644481560e+05 2.644481560e+05 4.062521906e+04 4.062521906e+04 2.881752836e+05 2.881752836e+05 1.28 1.442369480e+05 1.442369480e+05 2.434646426e+05 2.434646426e+05 3.146228974e+04 3.146228974e+04 2.660831236e+05 2.660831236e+05 1.30 1.291240059e+05 1.291240059e+05 2.237621521e+05 2.237621521e+05 2.321580650e+04 2.321580650e+04 2.453395789e+05 2.453395789e+05 1.32 1.149231517e+05 1.149231517e+05 2.052448295e+05 2.052448295e+05 1.644678834e+04 1.644678834e+04 2.258439716e+05 2.258439716e+05 1.34 1.015671134e+05 1.015671134e+05 1.878253120e+05 1.878253120e+05 1.162041015e+04 1.162041015e+04 2.075042731e+05 2.075042731e+05 1.36 8.899451190e+04 8.899451190e+04 1.714239381e+05 1.714239381e+05 8.186323552e+03 8.186323552e+03 1.902363519e+05 1.902363519e+05 1.38 7.714931685e+04 7.714931685e+04 1.559679578e+05 1.559679578e+05 5.747312311e+03 5.747312311e+03 1.739633398e+05 1.739633398e+05 1.40 6.598032080e+04 6.598032080e+04 1.413908384e+05 1.413908384e+05 4.018986811e+03 4.018986811e+03 1.586150323e+05 1.586150323e+05 1.42 5.546006372e+04 5.546006372e+04 1.276316890e+05 1.276316890e+05 2.797697530e+03 2.797697530e+03 1.441272320e+05 1.441272320e+05 1.44 4.592988820e+04 4.592988820e+04 1.146346601e+05 1.146346601e+05 1.937588317e+03 1.937588317e+03 1.304410750e+05 1.304410750e+05 1.46 3.736900393e+04 3.736900393e+04 1.023482756e+05 1.023482756e+05 1.334213682e+03 1.334213682e+03 1.175024368e+05 1.175024368e+05 1.48 2.960580820e+04 2.960580820e+04 9.072508033e+04 9.072508033e+04 9.128537113e+02 9.128537113e+02 1.052615244e+05 1.052615244e+05 1.50 2.250811833e+04 2.250811833e+04 7.972141066e+04 7.972141066e+04 6.201403067e+02 6.201403067e+02 9.367247933e+04 9.367247933e+04 1.52 1.663878459e+04 1.663878459e+04 6.929715363e+04 6.929715363e+04 4.180254806e+02 4.180254806e+02 8.269303717e+04 8.269303717e+04 1.54 1.227463759e+04 1.227463759e+04 5.941539572e+04 5.941539572e+04 2.794354924e+02 2.794354924e+02 7.228416472e+04 7.228416472e+04 1.56 9.033499054e+03 9.033499054e+03 5.022967444e+04 5.022967444e+04 1.851492217e+02 1.851492217e+02 6.240976596e+04 6.240976596e+04 1.58 6.629921739e+03 6.629921739e+03 4.193732403e+04 4.193732403e+04 1.215640992e+02 1.215640992e+02 5.311269458e+04 5.311269458e+04 1.60 4.850604253e+03 4.850604253e+03 3.439176776e+04 3.439176776e+04 7.909522775e+01 7.909522775e+01 4.468244918e+04 4.468244918e+04 1.62 3.536160760e+03 3.536160760e+03 2.747359910e+04 2.747359910e+04 5.102728124e+01 5.102728124e+01 3.701985443e+04 3.701985443e+04 1.64 2.567511733e+03 2.567511733e+03 2.112352159e+04 2.112352159e+04 3.268188627e+01 3.268188627e+01 3.000175118e+04 3.000175118e+04 1.66 1.855714965e+03 1.855714965e+03 1.599320233e+04 1.599320233e+04 2.082128781e+01 2.082128781e+01 2.353074784e+04 2.353074784e+04 1.68 1.334373315e+03 1.334373315e+03 1.208630393e+04 1.208630393e+04 1.322274194e+01 1.322274194e+01 1.791964424e+04 1.791964424e+04 1.70 9.539609665e+02 9.539609665e+02 9.114148483e+03 9.114148483e+03 8.377365244e+00 8.377365244e+00 1.361545956e+04 1.361545956e+04 1.72 6.775782165e+02 6.775782165e+02 6.855990156e+03 6.855990156e+03 5.278490532e+00 5.278490532e+00 1.032506351e+04 1.032506351e+04 1.74 4.777657038e+02 4.777657038e+02 5.142965426e+03 5.142965426e+03 3.270397813e+00 3.270397813e+00 7.812547394e+03 7.812547394e+03 1.76 3.341139693e+02 3.341139693e+02 3.845875653e+03 3.845875653e+03 1.934664971e+00 1.934664971e+00 5.896652964e+03 5.896652964e+03 1.78 2.314806129e+02 2.314806129e+02 2.865839311e+03 2.865839311e+03 1.009933919e+00 1.009933919e+00 4.438080688e+03 4.438080688e+03 1.80 1.586606417e+02 1.586606417e+02 2.127197322e+03 2.127197322e+03 3.378124774e-01 3.378124774e-01 3.329770213e+03 3.329770213e+03 1.82 1.073924753e+02 1.073924753e+02 1.572075903e+03 1.572075903e+03 -1.749294230e-01 -1.749294230e-01 2.489448008e+03 2.489448008e+03 1.84 7.160993387e+01 7.160993387e+01 1.156225002e+03 1.156225002e+03 -5.826224056e-01 -5.826224056e-01 1.853902464e+03 1.853902464e+03 1.86 4.687642674e+01 4.687642674e+01 8.458339649e+02 8.458339649e+02 -9.181825665e-01 -9.181825665e-01 1.374586314e+03 1.374586314e+03 1.88 2.996242837e+01 2.996242837e+01 6.150911231e+02 6.150911231e+02 -1.203746824e+00 -1.203746824e+00 1.014239797e+03 1.014239797e+03 1.90 1.852968422e+01 1.852968422e+01 4.443197015e+02 4.443197015e+02 -1.455783245e+00 -1.455783245e+00 7.442959102e+02 7.442959102e+02 1.92 1.089536548e+01 1.089536548e+01 3.185553002e+02 3.185553002e+02 -1.685751680e+00 -1.685751680e+00 5.428767966e+02 5.428767966e+02 1.94 5.857353683e+00 5.857353683e+00 2.264468971e+02 2.264468971e+02 -1.900685686e+00 -1.900685686e+00 3.932545593e+02 3.932545593e+02 1.96 2.566079066e+00 2.566079066e+00 1.593891981e+02 1.593891981e+02 -2.105826673e+00 -2.105826673e+00 2.826659280e+02 2.826659280e+02 1.98 4.312443223e-01 4.312443223e-01 1.108874365e+02 1.108874365e+02 -2.304150969e+00 -2.304150969e+00 2.013824546e+02 2.013824546e+02 2.00 -9.488794153e-01 -9.488794153e-01 7.605793156e+01 7.605793156e+01 -2.496313116e+00 -2.496313116e+00 1.420109330e+02 1.420109330e+02 2.02 -1.843080290e+00 -1.843080290e+00 5.124364845e+01 5.124364845e+01 -2.680881539e+00 -2.680881539e+00 9.894711094e+01 9.894711094e+01 2.04 -2.427786027e+00 -2.427786027e+00 3.372004566e+01 3.372004566e+01 -2.853604093e+00 -2.853604093e+00 6.795495072e+01 6.795495072e+01 2.06 -2.816021786e+00 -2.816021786e+00 2.146834514e+01 2.146834514e+01 -3.007338727e+00 -3.007338727e+00 4.584295726e+01 4.584295726e+01 2.08 -3.078491157e+00 -3.078491157e+00 1.299894689e+01 1.299894689e+01 -3.136465832e+00 -3.136465832e+00 3.021594079e+01 3.021594079e+01 2.10 -3.258965474e+00 -3.258965474e+00 7.217887906e+00 7.217887906e+00 -3.241572823e+00 -3.241572823e+00 1.928500282e+01 1.928500282e+01 2.12 -3.385125440e+00 -3.385125440e+00 3.325933470e+00 3.325933470e+00 -3.326177139e+00 -3.326177139e+00 1.172242048e+01 1.172242048e+01 2.14 -3.475632600e+00 -3.475632600e+00 7.426024023e-01 7.426024023e-01 -3.393800930e+00 -3.393800930e+00 6.553828545e+00 6.553828545e+00 2.16 -3.543951612e+00 -3.543951612e+00 -9.500904827e-01 -9.500904827e-01 -3.447739353e+00 -3.447739353e+00 3.065061456e+00 3.065061456e+00 2.18 -3.599254866e+00 -3.599254866e+00 -2.048337482e+00 -2.048337482e+00 -3.490268227e+00 -3.490268227e+00 7.343156398e-01 7.343156398e-01 2.20 -3.646933426e+00 -3.646933426e+00 -2.757423647e+00 -2.757423647e+00 -3.522687481e+00 -3.522687481e+00 -8.110590841e-01 -8.110590841e-01 2.22 -3.691951689e+00 -3.691951689e+00 -3.218647227e+00 -3.218647227e+00 -3.546808125e+00 -3.546808125e+00 -1.833810195e+00 -1.833810195e+00 2.24 -3.738472381e+00 -3.738472381e+00 -3.526770456e+00 -3.526770456e+00 -3.564436781e+00 -3.564436781e+00 -2.514953807e+00 -2.514953807e+00 2.26 -3.789051457e+00 -3.789051457e+00 -3.743291400e+00 -3.743291400e+00 -3.577163254e+00 -3.577163254e+00 -2.976605548e+00 -2.976605548e+00 2.28 -3.844187530e+00 -3.844187530e+00 -3.907035988e+00 -3.907035988e+00 -3.586523353e+00 -3.586523353e+00 -3.299948694e+00 -3.299948694e+00 2.30 -3.901360820e+00 -3.901360820e+00 -4.041070856e+00 -4.041070856e+00 -3.593670837e+00 -3.593670837e+00 -3.537538403e+00 -3.537538403e+00 2.32 -3.956075734e+00 -3.956075734e+00 -4.157758525e+00 -4.157758525e+00 -3.599166152e+00 -3.599166152e+00 -3.722352158e+00 -3.722352158e+00 2.34 -4.003203803e+00 -4.003203803e+00 -4.262598376e+00 -4.262598376e+00 -3.602939766e+00 -3.602939766e+00 -3.874264729e+00 -3.874264729e+00 2.36 -4.038060631e+00 -4.038060631e+00 -4.357018512e+00 -4.357018512e+00 -3.604411199e+00 -3.604411199e+00 -4.004433761e+00 -4.004433761e+00 2.38 -4.059756078e+00 -4.059756078e+00 -4.440190292e+00 -4.440190292e+00 -3.602607638e+00 -3.602607638e+00 -4.118084885e+00 -4.118084885e+00 2.40 -4.070449633e+00 -4.070449633e+00 -4.510353235e+00 -4.510353235e+00 -3.596317900e+00 -3.596317900e+00 -4.216701191e+00 -4.216701191e+00 2.42 -4.072000938e+00 -4.072000938e+00 -4.565645794e+00 -4.565645794e+00 -3.584283162e+00 -3.584283162e+00 -4.300195191e+00 -4.300195191e+00 2.44 -4.065510020e+00 -4.065510020e+00 -4.604375966e+00 -4.604375966e+00 -3.565399511e+00 -3.565399511e+00 -4.368735974e+00 -4.368735974e+00 2.46 -4.051670716e+00 -4.051670716e+00 -4.625301881e+00 -4.625301881e+00 -3.538902653e+00 -3.538902653e+00 -4.423240211e+00 -4.423240211e+00 2.48 -4.031194737e+00 -4.031194737e+00 -4.628175632e+00 -4.628175632e+00 -3.504527895e+00 -3.504527895e+00 -4.465011106e+00 -4.465011106e+00 2.50 -4.005231151e+00 -4.005231151e+00 -4.613788928e+00 -4.613788928e+00 -3.462624087e+00 -3.462624087e+00 -4.494960275e+00 -4.494960275e+00 2.52 -3.975251759e+00 -3.975251759e+00 -4.583738046e+00 -4.583738046e+00 -3.414195178e+00 -3.414195178e+00 -4.513345981e+00 -4.513345981e+00 2.54 -3.942830459e+00 -3.942830459e+00 -4.539828696e+00 -4.539828696e+00 -3.360840696e+00 -3.360840696e+00 -4.520257916e+00 -4.520257916e+00 2.56 -3.909482641e+00 -3.909482641e+00 -4.484408845e+00 -4.484408845e+00 -3.304565837e+00 -3.304565837e+00 -4.515522654e+00 -4.515522654e+00 2.58 -3.876493229e+00 -3.876493229e+00 -4.422314675e+00 -4.422314675e+00 -3.247427586e+00 -3.247427586e+00 -4.498327317e+00 -4.498327317e+00 2.60 -3.844771489e+00 -3.844771489e+00 -4.359382705e+00 -4.359382705e+00 -3.191011968e+00 -3.191011968e+00 -4.467688528e+00 -4.467688528e+00 2.62 -3.814797287e+00 -3.814797287e+00 -4.299489519e+00 -4.299489519e+00 -3.136278388e+00 -3.136278388e+00 -4.424933094e+00 -4.424933094e+00 2.64 -3.786583891e+00 -3.786583891e+00 -4.244657914e+00 -4.244657914e+00 -3.083853619e+00 -3.083853619e+00 -4.373690695e+00 -4.373690695e+00 2.66 -3.759677336e+00 -3.759677336e+00 -4.195183287e+00 -4.195183287e+00 -3.033922339e+00 -3.033922339e+00 -4.317349584e+00 -4.317349584e+00 2.68 -3.733228266e+00 -3.733228266e+00 -4.149597708e+00 -4.149597708e+00 -2.986041602e+00 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