# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrNi3 # 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 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 2.714462354e+02 nan nan 0.92 2.412181341e+02 nan nan 0.94 2.179524650e+02 nan nan 0.96 2.008215308e+02 nan nan 0.98 1.881475916e+02 nan nan 1.00 1.783356404e+02 2.456539068e+02 2.801841957e+02 1.02 1.704847057e+02 2.215974104e+02 2.516303862e+02 1.04 1.640851160e+02 2.015130896e+02 2.275022299e+02 1.06 1.587053850e+02 1.850811132e+02 2.073394950e+02 1.08 1.541643980e+02 1.723184105e+02 1.910947168e+02 1.10 1.505486008e+02 1.630843605e+02 1.787019796e+02 1.12 1.468281174e+02 1.570291388e+02 1.693106150e+02 1.14 1.410516212e+02 1.536563899e+02 1.619769346e+02 1.16 1.339443841e+02 1.520846111e+02 1.561751259e+02 1.18 1.261902451e+02 1.513284101e+02 1.516971614e+02 1.20 1.181200682e+02 1.506272769e+02 1.483539564e+02 1.22 1.098905170e+02 1.480560615e+02 1.460169450e+02 1.24 1.016350195e+02 1.428940522e+02 1.448084039e+02 1.26 9.345602060e+01 1.361426275e+02 1.432359499e+02 1.28 8.544815973e+01 1.285287173e+02 1.393740942e+02 1.30 7.775226670e+01 1.205377882e+02 1.336551353e+02 1.32 7.050733287e+01 1.125082511e+02 1.267317690e+02 1.34 6.379770672e+01 1.045666783e+02 1.192116513e+02 1.36 5.764308392e+01 9.675493984e+01 1.115131963e+02 1.38 5.200110651e+01 8.916776620e+01 1.038835327e+02 1.40 4.683027345e+01 8.192831739e+01 9.644733271e+01 1.42 4.209511155e+01 7.510572615e+01 8.927306811e+01 1.44 3.776379483e+01 6.874969112e+01 8.243357080e+01 1.46 3.381176529e+01 6.287567098e+01 7.597473057e+01 1.48 3.020830083e+01 5.746114186e+01 6.990764809e+01 1.50 2.692331477e+01 5.246239007e+01 6.422002444e+01 1.52 2.392956894e+01 4.784629443e+01 5.888916877e+01 1.54 2.119771694e+01 4.358638116e+01 5.387523015e+01 1.56 1.870866949e+01 3.965591958e+01 4.915989262e+01 1.58 1.644871459e+01 3.603589163e+01 4.474510963e+01 1.60 1.439811884e+01 3.271361162e+01 4.064006043e+01 1.62 1.253775622e+01 2.967048682e+01 3.684398615e+01 1.64 1.084987570e+01 2.688110918e+01 3.333900493e+01 1.66 9.315114211e+00 2.431940079e+01 3.010296349e+01 1.68 7.915894889e+00 2.195888675e+01 2.711262956e+01 1.70 6.634990339e+00 1.977187257e+01 2.434829808e+01 1.72 5.451842111e+00 1.773166295e+01 2.179334985e+01 1.74 4.352706509e+00 1.581695252e+01 1.943411971e+01 1.76 3.334347162e+00 1.401168630e+01 1.725868824e+01 1.78 2.394639508e+00 1.230476784e+01 1.525728699e+01 1.80 1.531656485e+00 1.068654972e+01 1.341999644e+01 1.82 7.447557229e-01 9.148106926e+00 1.173940119e+01 1.84 3.426678971e-02 7.686273157e+00 1.020917391e+01 1.86 -6.002809167e-01 6.305088307e+00 8.820345019e+00 1.88 -1.160824303e+00 5.010874706e+00 7.561007309e+00 1.90 -1.648656004e+00 3.816071162e+00 6.419682459e+00 1.92 -2.068229877e+00 2.733755005e+00 5.385222517e+00 1.94 -2.428937468e+00 1.770877205e+00 4.444017971e+00 1.96 -2.739039567e+00 9.265959881e-01 3.582679423e+00 1.98 -3.007522152e+00 1.918125910e-01 2.789453465e+00 2.00 -3.242654805e+00 -4.459099504e-01 2.055449706e+00 2.02 -3.446043504e+00 -9.962787056e-01 1.373225105e+00 2.04 -3.618777715e+00 -1.466246472e+00 7.379887307e-01 2.06 -3.763145285e+00 -1.862484988e+00 1.480471728e-01 2.08 -3.881860026e+00 -2.195796221e+00 -4.000410683e-01 2.10 -3.977998070e+00 -2.478797034e+00 -9.112601700e-01 2.12 -4.053661605e+00 -2.722035614e+00 -1.385700941e+00 2.14 -4.109483302e+00 -2.932984923e+00 -1.817265737e+00 2.16 -4.146776904e+00 -3.119138959e+00 -2.204255682e+00 2.18 -4.167317995e+00 -3.284864170e+00 -2.546518442e+00 2.20 -4.173116860e+00 -3.430734239e+00 -2.844174997e+00 2.22 -4.166401669e+00 -3.557522959e+00 -3.101238097e+00 2.24 -4.148973674e+00 -3.666432307e+00 -3.322318923e+00 2.26 -4.122459733e+00 -3.759108771e+00 -3.508853523e+00 2.28 -4.088642253e+00 -3.837805222e+00 -3.663516644e+00 2.30 -4.049303992e+00 -3.904931636e+00 -3.790502854e+00 2.32 -4.006327850e+00 -3.962283384e+00 -3.893518006e+00 2.34 -3.961413231e+00 -4.010940976e+00 -3.975851748e+00 2.36 -3.915236537e+00 -4.051931733e+00 -4.040506387e+00 2.38 -3.868058597e+00 -4.086168384e+00 -4.090284959e+00 2.40 -3.820301179e+00 -4.114459581e+00 -4.127939129e+00 2.42 -3.772459516e+00 -4.137320733e+00 -4.155995843e+00 2.44 -3.724934992e+00 -4.154622914e+00 -4.176292726e+00 2.46 -3.677858638e+00 -4.166137631e+00 -4.190217809e+00 2.48 -3.630898245e+00 -4.171772399e+00 -4.198677838e+00 2.50 -3.583699391e+00 -4.171175056e+00 -4.202160586e+00 2.52 -3.536011243e+00 -4.163881140e+00 -4.201062645e+00 2.54 -3.487611723e+00 -4.149559715e+00 -4.195845175e+00 2.56 -3.438271280e+00 -4.128006550e+00 -4.186713635e+00 2.58 -3.387772531e+00 -4.099548006e+00 -4.173335494e+00 2.60 -3.335931426e+00 -4.064654688e+00 -4.155366108e+00 2.62 -3.282658940e+00 -4.023707419e+00 -4.132634088e+00 2.64 -3.227967968e+00 -3.977067337e+00 -4.105029720e+00 2.66 -3.171982819e+00 -3.925186799e+00 -4.072610054e+00 2.68 -3.114715550e+00 -3.868605783e+00 -4.035609379e+00 2.70 -3.056152123e+00 -3.807906893e+00 -3.994409807e+00 2.72 -2.996379603e+00 -3.743670866e+00 -3.949498807e+00 2.74 -2.935635569e+00 -3.676431427e+00 -3.901298332e+00 2.76 -2.874013677e+00 -3.606652957e+00 -3.850039608e+00 2.78 -2.811506407e+00 -3.534968082e+00 -3.795861833e+00 2.80 -2.748127339e+00 -3.462250027e+00 -3.738969422e+00 2.82 -2.683932122e+00 -3.389516996e+00 -3.679641431e+00 2.84 -2.619083837e+00 -3.317764317e+00 -3.618319530e+00 2.86 -2.553915776e+00 -3.247814963e+00 -3.555729847e+00 2.88 -2.488834060e+00 -3.179945086e+00 -3.492265862e+00 2.90 -2.424360767e+00 -3.114140428e+00 -3.428147163e+00 2.92 -2.360946425e+00 -3.050350081e+00 -3.363598375e+00 2.94 -2.298736069e+00 -2.988578981e+00 -3.298848306e+00 2.96 -2.237628255e+00 -2.928805732e+00 -3.234127398e+00 2.98 -2.177517829e+00 -2.870929354e+00 -3.169600982e+00 3.00 -2.118427852e+00 -2.814738864e+00 -3.105259303e+00 3.02 -2.060487529e+00 -2.760005977e+00 -3.041031399e+00 3.04 -2.003745376e+00 -2.706514848e+00 -2.976827994e+00 3.06 -1.948180876e+00 -2.654058885e+00 -2.912642268e+00 3.08 -1.893743666e+00 -2.602429884e+00 -2.848640740e+00 3.10 -1.840398627e+00 -2.551408375e+00 -2.785116392e+00 3.12 -1.788146862e+00 -2.500771170e+00 -2.722452040e+00 3.14 -1.737016152e+00 -2.450292851e+00 -2.661051190e+00 3.16 -1.687023509e+00 -2.399744062e+00 -2.601178649e+00 3.18 -1.638157754e+00 -2.348917777e+00 -2.542822507e+00 3.20 -1.590385751e+00 -2.297685739e+00 -2.485799030e+00 3.22 -1.543680566e+00 -2.245950814e+00 -2.429967174e+00 3.24 -1.498032618e+00 -2.193664200e+00 -2.375315666e+00 3.26 -1.453431969e+00 -2.140889848e+00 -2.321882115e+00 3.28 -1.409855862e+00 -2.087779009e+00 -2.269660468e+00 3.30 -1.367280610e+00 -2.034599006e+00 -2.218640502e+00 3.32 -1.325682824e+00 -1.981717495e+00 -2.168812995e+00 3.34 -1.285039440e+00 -1.929474769e+00 -2.120169353e+00 3.36 -1.245327649e+00 -1.878032972e+00 -2.072684665e+00 3.38 -1.206524945e+00 -1.827364279e+00 -2.026307558e+00 3.40 -1.168609082e+00 -1.777371399e+00 -1.980984867e+00 3.42 -1.131558059e+00 -1.728024975e+00 -1.936663950e+00 3.44 -1.095350119e+00 -1.679398576e+00 -1.893292596e+00 3.46 -1.059962127e+00 -1.631569333e+00 -1.850817073e+00 3.48 -1.025349273e+00 -1.584572543e+00 -1.809179879e+00 3.50 -9.914513340e-01 -1.538441637e+00 -1.768325495e+00 3.52 -9.582214361e-01 -1.493210308e+00 -1.728201717e+00 3.54 -9.256758085e-01 -1.448912411e+00 -1.688756246e+00 3.56 -8.938472017e-01 -1.405576477e+00 -1.649928018e+00 3.58 -8.627653787e-01 -1.363222624e+00 -1.611642312e+00 3.60 -8.324600491e-01 -1.321870461e+00 -1.573822172e+00 3.62 -8.029610051e-01 -1.281539773e+00 -1.536389026e+00 3.64 -7.742982443e-01 -1.242250566e+00 -1.499262099e+00 3.66 -7.465022964e-01 -1.204023004e+00 -1.462359720e+00 3.68 -7.196033254e-01 -1.166873041e+00 -1.425620696e+00 3.70 -6.936320346e-01 -1.130806218e+00 -1.388995532e+00 3.72 -6.686194230e-01 -1.095826688e+00 -1.352432563e+00 3.74 -6.445959051e-01 -1.061938760e+00 -1.315893627e+00 3.76 -6.215917268e-01 -1.029146922e+00 -1.279379426e+00 3.78 -5.996344920e-01 -9.974557954e-01 -1.242924246e+00 3.80 -5.787535985e-01 -9.668701705e-01 -1.206612506e+00 3.82 -5.589770602e-01 -9.373897804e-01 -1.170584229e+00 3.84 -5.403336845e-01 -9.089739488e-01 -1.135002486e+00 3.86 -5.228532911e-01 -8.815631305e-01 -1.099987193e+00 3.88 -5.065628157e-01 -8.550978148e-01 -1.065565062e+00 3.90 -4.914932004e-01 -8.295178354e-01 -1.031678531e+00 3.92 -4.776710099e-01 -8.047611376e-01 -9.982358875e-01 3.94 -4.651194296e-01 -7.807807797e-01 -9.651833305e-01 3.96 -4.538061089e-01 -7.575568567e-01 -9.325431302e-01 3.98 -4.436405178e-01 -7.350719262e-01 -9.003706483e-01 4.00 -4.345300032e-01 -7.133080697e-01 -8.687130679e-01 4.02 -4.263854118e-01 -6.922471614e-01 -8.376128252e-01 4.04 -4.191215060e-01 -6.718714997e-01 -8.071126912e-01 4.06 -4.126424574e-01 -6.521630777e-01 -7.772554228e-01 4.08 -4.068615971e-01 -6.331044905e-01 -7.480838085e-01 4.10 -4.016920071e-01 -6.146776801e-01 -7.196411481e-01 4.12 -3.970474328e-01 -5.968656654e-01 -6.919702054e-01 4.14 -3.928239451e-01 -5.796501616e-01 -6.651147565e-01 4.16 -3.889118549e-01 -5.630142859e-01 -6.391176049e-01 4.18 -3.852220236e-01 -5.469404855e-01 -6.140229746e-01 4.20 -3.816568735e-01 -5.314101954e-01 -5.898737162e-01 4.22 -3.780784900e-01 -5.164072975e-01 -5.667143276e-01 4.24 -3.743553484e-01 -5.019206971e-01 -5.445856888e-01 4.26 -3.701079251e-01 -4.879598762e-01 -5.235149709e-01 4.28 -3.653058816e-01 -4.745416477e-01 -5.035259815e-01 4.30 -3.599952533e-01 -4.616810479e-01 -4.846396422e-01 4.32 -3.542240889e-01 -4.493894914e-01 -4.668796783e-01 4.34 -3.480753705e-01 -4.376827353e-01 -4.502702720e-01 4.36 -3.416863647e-01 -4.265773572e-01 -4.348317128e-01 4.38 -3.354834822e-01 -4.160824840e-01 -4.205882052e-01 4.40 -3.297379127e-01 -4.062017903e-01 -4.075648676e-01 4.42 -3.240063727e-01 -3.969239416e-01 -3.957488041e-01 4.44 -3.181088732e-01 -3.882056904e-01 -3.850814146e-01 4.46 -3.120739832e-01 -3.799943941e-01 -3.755048874e-01 4.48 -3.059593395e-01 -3.722167796e-01 -3.669617746e-01 4.50 -2.997221720e-01 -3.647997400e-01 -3.593857142e-01 4.52 -2.932128863e-01 -3.576833097e-01 -3.527131063e-01 4.54 -2.862431273e-01 -3.508032710e-01 -3.468875840e-01 4.56 -2.786538953e-01 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