# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Cr3Ni # 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 2022-05-24 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 8.409917861e+02 nan nan 0.86 7.751356520e+02 nan nan 0.88 7.141728551e+02 nan nan 0.90 6.577539941e+02 nan nan 0.92 6.055537599e+02 7.811482489e+02 nan 0.94 5.572692959e+02 7.248610073e+02 7.955520620e+02 0.96 5.126187072e+02 6.724055467e+02 7.406113772e+02 0.98 4.713396740e+02 6.235317152e+02 6.892392742e+02 1.00 4.331881378e+02 5.780051315e+02 6.412145492e+02 1.02 3.979370045e+02 5.356062199e+02 5.963291839e+02 1.04 3.653750104e+02 4.961293028e+02 5.543875839e+02 1.06 3.353057572e+02 4.593817478e+02 5.152058605e+02 1.08 3.075467087e+02 4.251831672e+02 4.786111896e+02 1.10 2.819282376e+02 3.933646634e+02 4.444411669e+02 1.12 2.582927239e+02 3.637681173e+02 4.125431452e+02 1.14 2.364937286e+02 3.362455223e+02 3.827736690e+02 1.16 2.163952357e+02 3.106583583e+02 3.549979444e+02 1.18 1.978710250e+02 2.868770032e+02 3.290893381e+02 1.20 1.808039150e+02 2.647801804e+02 3.049289043e+02 1.22 1.650850722e+02 2.442544391e+02 2.824049369e+02 1.24 1.506134340e+02 2.251936648e+02 2.614125171e+02 1.26 1.372951723e+02 2.074986200e+02 2.418530983e+02 1.28 1.250432136e+02 1.910765170e+02 2.236341985e+02 1.30 1.137767745e+02 1.758406130e+02 2.066690472e+02 1.32 1.034209260e+02 1.617098305e+02 1.908762443e+02 1.34 9.390616593e+01 1.486083994e+02 1.761794387e+02 1.36 8.516794656e+01 1.364655230e+02 1.625070267e+02 1.38 7.714643305e+01 1.252150624e+02 1.497918666e+02 1.40 6.978622204e+01 1.147952416e+02 1.379710112e+02 1.42 6.303602547e+01 1.051483708e+02 1.269854657e+02 1.44 5.684838717e+01 9.622058860e+01 1.167800017e+02 1.46 5.117939263e+01 8.796161513e+01 1.073028744e+02 1.48 4.598840615e+01 8.032452172e+01 9.850558411e+01 1.50 4.123783433e+01 7.326551635e+01 9.034268311e+01 1.52 3.689290615e+01 6.674374230e+01 8.277159371e+01 1.54 3.292147664e+01 6.072108927e+01 7.575243631e+01 1.56 2.929393476e+01 5.516201633e+01 6.924786720e+01 1.58 2.598296467e+01 5.003338577e+01 6.322292573e+01 1.60 2.296329172e+01 4.530430741e+01 5.764489018e+01 1.62 2.021153635e+01 4.094599259e+01 5.248314189e+01 1.64 1.770607557e+01 3.693161647e+01 4.770901977e+01 1.66 1.542690583e+01 3.323618761e+01 4.329565145e+01 1.68 1.335554369e+01 2.983643093e+01 3.921790975e+01 1.70 1.147492165e+01 2.671067603e+01 3.545232448e+01 1.72 9.769285568e+00 2.383875147e+01 3.197697749e+01 1.74 8.224099130e+00 2.120188575e+01 2.877140424e+01 1.76 6.825954907e+00 1.878261463e+01 2.581650140e+01 1.78 5.562473651e+00 1.656469432e+01 2.309444020e+01 1.80 4.422120286e+00 1.453302020e+01 2.058858519e+01 1.82 3.394236406e+00 1.267355077e+01 1.828341781e+01 1.84 2.469037775e+00 1.097323647e+01 1.616446480e+01 1.86 1.637545840e+00 9.419953062e+00 1.421823108e+01 1.88 8.915245125e-01 8.002439357e+00 1.243213843e+01 1.90 2.234334038e-01 6.710241197e+00 1.079451451e+01 1.92 -3.736280058e-01 5.533656627e+00 9.294531436e+00 1.94 -9.059864608e-01 4.463681929e+00 7.922090012e+00 1.96 -1.379441309e+00 3.491963945e+00 6.667770721e+00 1.98 -1.799306461e+00 2.610755647e+00 5.522791189e+00 2.00 -2.170449139e+00 1.812874616e+00 4.478966127e+00 2.02 -2.497325671e+00 1.091664231e+00 3.528669624e+00 2.04 -2.784014404e+00 4.409573961e-01 2.664799676e+00 2.06 -3.034191261e+00 -1.449573405e-01 1.880744809e+00 2.08 -3.251087620e+00 -6.713674395e-01 1.170352686e+00 2.10 -3.437659884e+00 -1.143165932e+00 5.279006004e-01 2.12 -3.596633710e+00 -1.564879022e+00 -5.193227177e-02 2.14 -3.730520741e+00 -1.940691847e+00 -5.740909438e-01 2.16 -3.841634177e+00 -2.274472522e+00 -1.043169091e+00 2.18 -3.932107866e+00 -2.569794920e+00 -1.463450348e+00 2.20 -4.003923556e+00 -2.829951731e+00 -1.838984937e+00 2.22 -4.058905594e+00 -3.057974158e+00 -2.173538456e+00 2.24 -4.098727048e+00 -3.256659901e+00 -2.470588628e+00 2.26 -4.124913591e+00 -3.428590250e+00 -2.733345832e+00 2.28 -4.138831554e+00 -3.576145601e+00 -2.964772229e+00 2.30 -4.141726952e+00 -3.701519943e+00 -3.167599601e+00 2.32 -4.134743597e+00 -3.806734341e+00 -3.344345981e+00 2.34 -4.118930748e+00 -3.893649518e+00 -3.497331155e+00 2.36 -4.095250220e+00 -3.963977561e+00 -3.628691111e+00 2.38 -4.064582990e+00 -4.019292835e+00 -3.740391497e+00 2.40 -4.027735324e+00 -4.061042137e+00 -3.834240151e+00 2.42 -3.985444481e+00 -4.090554156e+00 -3.911898777e+00 2.44 -3.938383990e+00 -4.109048270e+00 -3.974893805e+00 2.46 -3.887168560e+00 -4.117642729e+00 -4.024626501e+00 2.48 -3.832358627e+00 -4.117362277e+00 -4.062382373e+00 2.50 -3.774464494e+00 -4.109144996e+00 -4.089339571e+00 2.52 -3.713940501e+00 -4.093821226e+00 -4.106535522e+00 2.54 -3.651181938e+00 -4.072089570e+00 -4.114829327e+00 2.56 -3.586547685e+00 -4.044583428e+00 -4.115000063e+00 2.58 -3.520365158e+00 -4.011888986e+00 -4.107772365e+00 2.60 -3.452932680e+00 -3.974548442e+00 -4.093819989e+00 2.62 -3.384521684e+00 -3.933062974e+00 -4.073769057e+00 2.64 -3.315378754e+00 -3.887895517e+00 -4.048201116e+00 2.66 -3.245727525e+00 -3.839473355e+00 -4.017656002e+00 2.68 -3.175770447e+00 -3.788190561e+00 -3.982634535e+00 2.70 -3.105690419e+00 -3.734410264e+00 -3.943601050e+00 2.72 -3.035652311e+00 -3.678466782e+00 -3.900985774e+00 2.74 -2.965804371e+00 -3.620667614e+00 -3.855187054e+00 2.76 -2.896279533e+00 -3.561295296e+00 -3.806573450e+00 2.78 -2.827196633e+00 -3.500609151e+00 -3.755485701e+00 2.80 -2.758661530e+00 -3.438846909e+00 -3.702238569e+00 2.82 -2.690768150e+00 -3.376226234e+00 -3.647122565e+00 2.84 -2.623599454e+00 -3.312946140e+00 -3.590405574e+00 2.86 -2.557228333e+00 -3.249188326e+00 -3.532334372e+00 2.88 -2.491718437e+00 -3.185118412e+00 -3.473136057e+00 2.90 -2.427124947e+00 -3.120887098e+00 -3.413019378e+00 2.92 -2.363495281e+00 -3.056631250e+00 -3.352175995e+00 2.94 -2.300869759e+00 -2.992474902e+00 -3.290781648e+00 2.96 -2.239282207e+00 -2.928530205e+00 -3.228997254e+00 2.98 -2.178760525e+00 -2.864898306e+00 -3.166969942e+00 3.00 -2.119327207e+00 -2.801670161e+00 -3.104834012e+00 3.02 -2.060999824e+00 -2.738927308e+00 -3.042711839e+00 3.04 -2.003791468e+00 -2.676742573e+00 -2.980714715e+00 3.06 -1.947711163e+00 -2.615180739e+00 -2.918943641e+00 3.08 -1.892764248e+00 -2.554299161e+00 -2.857490065e+00 3.10 -1.838952724e+00 -2.494148342e+00 -2.796436571e+00 3.12 -1.786275580e+00 -2.434772473e+00 -2.735857490e+00 3.14 -1.734729091e+00 -2.376209929e+00 -2.675815556e+00 3.16 -1.684307091e+00 -2.318493733e+00 -2.616353073e+00 3.18 -1.635001230e+00 -2.261651989e+00 -2.557529165e+00 3.20 -1.586801204e+00 -2.205708286e+00 -2.499449230e+00 3.22 -1.539694970e+00 -2.150682064e+00 -2.442112845e+00 3.24 -1.493668947e+00 -2.096588967e+00 -2.385555611e+00 3.26 -1.448708192e+00 -2.043441163e+00 -2.329809208e+00 3.28 -1.404796573e+00 -1.991247641e+00 -2.274900938e+00 3.30 -1.361916922e+00 -1.940014490e+00 -2.220854079e+00 3.32 -1.320051171e+00 -1.889745153e+00 -2.167688203e+00 3.34 -1.279180489e+00 -1.840440670e+00 -2.115419477e+00 3.36 -1.239285398e+00 -1.792099892e+00 -2.064060946e+00 3.38 -1.200345886e+00 -1.744719693e+00 -2.013622790e+00 3.40 -1.162341503e+00 -1.698295151e+00 -1.964112569e+00 3.42 -1.125251463e+00 -1.652819731e+00 -1.915535451e+00 3.44 -1.089054725e+00 -1.608285439e+00 -1.867894414e+00 3.46 -1.053730076e+00 -1.564682979e+00 -1.821190448e+00 3.48 -1.019256208e+00 -1.522001886e+00 -1.775422732e+00 3.50 -9.856117839e-01 -1.480230657e+00 -1.730588803e+00 3.52 -9.527755087e-01 -1.439356870e+00 -1.686684710e+00 3.54 -9.207261897e-01 -1.399367290e+00 -1.643705158e+00 3.56 -8.894427973e-01 -1.360247972e+00 -1.601643645e+00 3.58 -8.589045232e-01 -1.321984359e+00 -1.560492581e+00 3.60 -8.291131695e-01 -1.284561359e+00 -1.520243404e+00 3.62 -8.041512170e-01 -1.247963436e+00 -1.480886687e+00 3.64 -7.770276983e-01 -1.212174680e+00 -1.442412233e+00 3.66 -4.697589630e-01 -1.177178875e+00 -1.404809168e+00 3.68 -2.653633127e-01 -1.142959569e+00 -1.368066020e+00 3.70 -2.511823324e-01 -1.109500133e+00 -1.332170802e+00 3.72 -2.376333019e-01 -1.076783816e+00 -1.297111073e+00 3.74 -2.246864055e-01 -1.044793807e+00 -1.262874014e+00 3.76 -2.123130929e-01 -1.013513278e+00 -1.229446478e+00 3.78 -2.004860830e-01 -9.829254416e-01 -1.196815049e+00 3.80 -1.891793585e-01 -9.530135970e-01 -1.164966092e+00 3.82 -1.783681503e-01 -9.237218588e-01 -1.133885800e+00 3.84 -1.680289150e-01 -8.916152656e-01 -1.103560231e+00 3.86 -1.581393059e-01 -8.407897230e-01 -1.073975353e+00 3.88 -1.486781384e-01 -7.515960501e-01 -1.045117072e+00 3.90 -1.396253512e-01 -6.748798322e-01 -1.016971272e+00 3.92 -1.309619634e-01 -6.528352457e-01 -9.895238348e-01 3.94 -1.226697434e-01 -6.312446304e-01 -9.627606724e-01 3.96 -1.145387625e-01 -6.100963126e-01 -9.366677485e-01 3.98 -1.056018499e-01 -5.893791212e-01 -9.112311001e-01 4.00 -9.558192162e-02 -5.690824354e-01 -8.864368567e-01 4.02 -1.615848498e-01 -5.491962338e-01 -8.622712572e-01 4.04 -1.371465036e-01 -5.297111439e-01 -8.387206660e-01 4.06 -1.327457646e-01 -5.106184926e-01 -8.157715859e-01 4.08 -1.284829997e-01 -4.919103561e-01 -7.934106709e-01 4.10 -1.243541444e-01 -4.735796085e-01 -7.716247365e-01 4.12 -1.203552327e-01 -4.556199691e-01 -7.504007694e-01 4.14 -1.164823964e-01 -4.380260453e-01 -7.297259353e-01 4.16 -1.127318645e-01 -4.207933719e-01 -7.095875863e-01 4.18 -1.090999620e-01 -4.039184431e-01 -6.899732671e-01 4.20 -1.055831089e-01 -3.873987367e-01 -6.708707195e-01 4.22 -1.021778190e-01 -3.712327277e-01 -6.522678872e-01 4.24 -9.888069847e-02 -3.554198900e-01 -6.341529190e-01 4.26 -9.568844464e-02 -3.399606833e-01 -6.165141715e-01 4.28 -9.259784444e-02 -3.248565231e-01 -5.993402115e-01 4.30 -8.960577290e-02 -3.101097331e-01 -5.826198171e-01 4.32 -8.670919160e-02 -2.957234763e-01 -5.663419787e-01 4.34 -8.390514700e-02 -2.817016660e-01 -5.504958996e-01 4.36 -8.119076884e-02 -2.680488541e-01 -5.350709961e-01 4.38 -7.856326844e-02 -2.547700978e-01 -5.200568966e-01 4.40 -7.601993699e-02 -2.418708058e-01 -5.054434414e-01 4.42 -7.333681323e-02 -2.286985125e-01 -4.899851420e-01 4.44 -6.778087606e-02 -2.073214989e-01 -4.582907333e-01 4.46 -5.299821887e-02 -1.598791913e-01 -3.724499946e-01 4.48 -2.459295574e-02 -7.438953424e-02 -1.929050518e-01 4.50 -1.012702936e-24 -1.048719936e-22 -9.786281143e-23 4.52 0.000000000e+00 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