# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = AlCr3 # 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 -3.885800128e+02 nan nan 0.92 -3.633036227e+02 nan nan 0.94 -3.403620924e+02 nan nan 0.96 -3.194098829e+02 nan nan 0.98 -3.000069509e+02 nan nan 1.00 -2.819814053e+02 nan nan 1.02 -2.652402795e+02 -3.467244147e+02 -3.779764359e+02 1.04 -2.496945102e+02 -3.273015234e+02 -3.562183347e+02 1.06 -2.351565746e+02 -3.090879091e+02 -3.360204670e+02 1.08 -2.215935731e+02 -2.920516461e+02 -3.169466410e+02 1.10 -2.090062836e+02 -2.760414568e+02 -2.989700472e+02 1.12 -1.973681452e+02 -2.608591822e+02 -2.822236381e+02 1.14 -1.866805535e+02 -2.464592602e+02 -2.668518375e+02 1.16 -1.768817093e+02 -2.328607448e+02 -2.528789176e+02 1.18 -1.678450200e+02 -2.201966937e+02 -2.401811109e+02 1.20 -1.593181131e+02 -2.086371747e+02 -2.286531100e+02 1.22 -1.510871742e+02 -1.981669620e+02 -2.181113032e+02 1.24 -1.430289670e+02 -1.886010673e+02 -2.082833401e+02 1.26 -1.351116614e+02 -1.797737486e+02 -1.989132868e+02 1.28 -1.273788439e+02 -1.715734649e+02 -1.898209100e+02 1.30 -1.198412153e+02 -1.638744930e+02 -1.809713442e+02 1.32 -1.124613134e+02 -1.565206428e+02 -1.723767208e+02 1.34 -1.052331995e+02 -1.493694858e+02 -1.640380905e+02 1.36 -9.816201522e+01 -1.423598079e+02 -1.560027928e+02 1.38 -9.123196395e+01 -1.354867176e+02 -1.483004976e+02 1.40 -8.442022147e+01 -1.287347552e+02 -1.408756006e+02 1.42 -7.775463848e+01 -1.220258023e+02 -1.336842364e+02 1.44 -7.130020927e+01 -1.152705104e+02 -1.267320958e+02 1.46 -6.508181589e+01 -1.084044787e+02 -1.200021513e+02 1.48 -5.906113696e+01 -1.014284593e+02 -1.134596721e+02 1.50 -5.317970653e+01 -9.441314629e+01 -1.070277572e+02 1.52 -4.742669644e+01 -8.745029287e+01 -1.006096654e+02 1.54 -4.185293963e+01 -8.060863430e+01 -9.416616845e+01 1.56 -3.652800273e+01 -7.392422954e+01 -8.773241357e+01 1.58 -3.150895329e+01 -6.741127826e+01 -8.136746084e+01 1.60 -2.682346239e+01 -6.108154317e+01 -7.513176490e+01 1.62 -2.246402309e+01 -5.496375805e+01 -6.906417373e+01 1.64 -1.842833198e+01 -4.912941397e+01 -6.317337314e+01 1.66 -1.473853871e+01 -4.366178093e+01 -5.746752517e+01 1.68 -1.143245090e+01 -3.860508837e+01 -5.196669770e+01 1.70 -8.536511619e+00 -3.397004903e+01 -4.670506891e+01 1.72 -6.355352014e+00 -2.975630315e+01 -4.171635195e+01 1.74 -4.885001395e+00 -2.594902562e+01 -3.702882414e+01 1.76 -3.917286662e+00 -2.252630392e+01 -3.267693581e+01 1.78 -3.298749472e+00 -1.945067480e+01 -2.866908441e+01 1.80 -2.922122759e+00 -1.666939629e+01 -2.498844281e+01 1.82 -2.715179547e+00 -1.412930343e+01 -2.161178895e+01 1.84 -2.628752105e+00 -1.178895104e+01 -1.852235699e+01 1.86 -2.626286242e+00 -9.673633036e+00 -1.570931812e+01 1.88 -2.679956943e+00 -7.847528001e+00 -1.316345994e+01 1.90 -2.768586332e+00 -6.332646739e+00 -1.087290333e+01 1.92 -2.876288052e+00 -5.199753610e+00 -8.822967800e+00 1.94 -2.991768749e+00 -4.369945737e+00 -7.075374746e+00 1.96 -3.106909877e+00 -3.780559321e+00 -5.769510754e+00 1.98 -3.216001056e+00 -3.381352442e+00 -4.811000442e+00 2.00 -3.316622364e+00 -3.131141382e+00 -4.116548883e+00 2.02 -3.408231687e+00 -2.995770207e+00 -3.619995481e+00 2.04 -3.490629025e+00 -2.947172744e+00 -3.269977179e+00 2.06 -3.563087572e+00 -2.962004927e+00 -3.031786709e+00 2.08 -3.624205618e+00 -3.020641155e+00 -2.884014437e+00 2.10 -3.672364420e+00 -3.107218939e+00 -2.813065428e+00 2.12 -3.706675966e+00 -3.209786905e+00 -2.808492526e+00 2.14 -3.730996064e+00 -3.319270214e+00 -2.858540853e+00 2.16 -3.750204099e+00 -3.428347797e+00 -2.948722942e+00 2.18 -3.769214706e+00 -3.530836528e+00 -3.064151931e+00 2.20 -3.791993588e+00 -3.620207838e+00 -3.191409602e+00 2.22 -3.817949914e+00 -3.691736475e+00 -3.319463299e+00 2.24 -3.845407845e+00 -3.744300080e+00 -3.441471747e+00 2.26 -3.872350427e+00 -3.780948840e+00 -3.552743145e+00 2.28 -3.896877352e+00 -3.807668401e+00 -3.649716983e+00 2.30 -3.917138504e+00 -3.829131949e+00 -3.729731830e+00 2.32 -3.931265657e+00 -3.849001995e+00 -3.790960453e+00 2.34 -3.937465746e+00 -3.867789543e+00 -3.834720941e+00 2.36 -3.934819363e+00 -3.884962741e+00 -3.865476826e+00 2.38 -3.923970983e+00 -3.900578079e+00 -3.887294825e+00 2.40 -3.905597660e+00 -3.914850520e+00 -3.903766782e+00 2.42 -3.880071494e+00 -3.927440496e+00 -3.917767509e+00 2.44 -3.847853895e+00 -3.938051582e+00 -3.930086443e+00 2.46 -3.809555046e+00 -3.946537584e+00 -3.941218835e+00 2.48 -3.765824143e+00 -3.952914158e+00 -3.951313037e+00 2.50 -3.717506817e+00 -3.957208338e+00 -3.960476496e+00 2.52 -3.665350062e+00 -3.958793791e+00 -3.968100148e+00 2.54 -3.609896354e+00 -3.956945701e+00 -3.972902620e+00 2.56 -3.551678219e+00 -3.950997878e+00 -3.973877430e+00 2.58 -3.491032938e+00 -3.940319148e+00 -3.970414045e+00 2.60 -3.428332371e+00 -3.924637491e+00 -3.962226261e+00 2.62 -3.364042219e+00 -3.904129873e+00 -3.949240824e+00 2.64 -3.298595697e+00 -3.879102482e+00 -3.931769936e+00 2.66 -3.232387350e+00 -3.849942768e+00 -3.910438436e+00 2.68 -3.165747556e+00 -3.816960000e+00 -3.885948024e+00 2.70 -3.098997423e+00 -3.780438157e+00 -3.858981143e+00 2.72 -3.032428835e+00 -3.740678157e+00 -3.830137400e+00 2.74 -2.966261442e+00 -3.697913625e+00 -3.799896142e+00 2.76 -2.900540816e+00 -3.652254908e+00 -3.768472290e+00 2.78 -2.835056673e+00 -3.603943376e+00 -3.735649129e+00 2.80 -2.769704870e+00 -3.553418287e+00 -3.701193135e+00 2.82 -2.704499665e+00 -3.501112571e+00 -3.664885851e+00 2.84 -2.639550857e+00 -3.447323423e+00 -3.626492157e+00 2.86 -2.575013261e+00 -3.392154737e+00 -3.585855538e+00 2.88 -2.511018321e+00 -3.335481096e+00 -3.542912652e+00 2.90 -2.447648602e+00 -3.277114182e+00 -3.497673527e+00 2.92 -2.384875921e+00 -3.217169654e+00 -3.450200831e+00 2.94 -2.322527195e+00 -3.155743168e+00 -3.400551585e+00 2.96 -2.260328010e+00 -3.092950867e+00 -3.348800694e+00 2.98 -2.198074735e+00 -3.029061281e+00 -3.295111185e+00 3.00 -2.135630935e+00 -2.964485990e+00 -3.239793795e+00 3.02 -2.072857656e+00 -2.899742958e+00 -3.183241036e+00 3.04 -2.009596635e+00 -2.835308301e+00 -3.125845488e+00 3.06 -1.945698888e+00 -2.771388802e+00 -3.068012095e+00 3.08 -1.881111042e+00 -2.708018960e+00 -3.010082694e+00 3.10 -1.815983422e+00 -2.645049978e+00 -2.952234275e+00 3.12 -1.750473199e+00 -2.582327599e+00 -2.894592533e+00 3.14 -1.684631183e+00 -2.519706999e+00 -2.837025828e+00 3.16 -1.618546228e+00 -2.457068400e+00 -2.779131847e+00 3.18 -1.552436976e+00 -2.394347474e+00 -2.720405564e+00 3.20 -1.486547631e+00 -2.331539293e+00 -2.660346611e+00 3.22 -1.421128177e+00 -2.268620645e+00 -2.598651653e+00 3.24 -1.356423646e+00 -2.205535588e+00 -2.535093163e+00 3.26 -1.292627918e+00 -2.142208023e+00 -2.469583273e+00 3.28 -1.229884371e+00 -2.078528876e+00 -2.402201565e+00 3.30 -1.168304305e+00 -2.014364155e+00 -2.333174166e+00 3.32 -1.107967761e+00 -1.949668985e+00 -2.262835508e+00 3.34 -1.048921250e+00 -1.884443438e+00 -2.191598120e+00 3.36 -9.911825423e-01 -1.818722393e+00 -2.119913770e+00 3.38 -9.347548633e-01 -1.752556983e+00 -2.048135084e+00 3.40 -8.796303402e-01 -1.686054539e+00 -1.976523944e+00 3.42 -8.257846812e-01 -1.619443557e+00 -1.905432360e+00 3.44 -7.732087860e-01 -1.552983345e+00 -1.835161076e+00 3.46 -7.219447707e-01 -1.486929004e+00 -1.765943715e+00 3.48 -6.720565549e-01 -1.421514492e+00 -1.697954118e+00 3.50 -6.236045605e-01 -1.356941354e+00 -1.631313243e+00 3.52 -5.766394991e-01 -1.293384359e+00 -1.566111652e+00 3.54 -5.312027965e-01 -1.231027888e+00 -1.502467161e+00 3.56 -4.873269572e-01 -1.170037839e+00 -1.440493255e+00 3.58 -4.450357845e-01 -1.110535746e+00 -1.380298301e+00 3.60 -4.043454120e-01 -1.052588748e+00 -1.321972314e+00 3.62 -3.652654028e-01 -9.962437757e-01 -1.265585942e+00 3.64 -3.277969977e-01 -9.415347993e-01 -1.211180620e+00 3.66 -2.919303400e-01 -8.885069480e-01 -1.158743740e+00 3.68 -2.576486357e-01 -8.372031195e-01 -1.108235998e+00 3.70 -2.249301113e-01 -7.876535500e-01 -1.059595974e+00 3.72 -1.937429743e-01 -7.398592512e-01 -1.012735716e+00 3.74 -1.639740109e-01 -6.937942177e-01 -9.675431393e-01 3.76 -1.342186221e-01 -6.494251763e-01 -9.238865467e-01 3.78 -1.027480634e-01 -6.067133217e-01 -8.816181022e-01 3.80 -6.890467164e-02 -5.656153875e-01 -8.405787764e-01 3.82 -3.290184085e-02 -5.260839134e-01 -8.006051969e-01 3.84 4.486312327e-03 -4.880679631e-01 -7.615385565e-01 3.86 4.222020773e-02 -4.515169835e-01 -7.232376728e-01 3.88 7.910562960e-02 -4.164102833e-01 -6.856276598e-01 3.90 1.139328881e-01 -3.827170354e-01 -6.486794918e-01 3.92 1.456143227e-01 -3.501150216e-01 -6.123916718e-01 3.94 1.732311559e-01 -3.182309427e-01 -5.768070665e-01 3.96 1.960761724e-01 -2.868632089e-01 -5.419819999e-01 3.98 2.136794716e-01 -2.559441078e-01 -5.079695947e-01 4.00 2.258193863e-01 -2.254996333e-01 -4.748143995e-01 4.02 2.325155463e-01 -1.957367306e-01 -4.425487518e-01 4.04 2.340113039e-01 -1.672253579e-01 -4.111926554e-01 4.06 2.307340524e-01 -1.404831964e-01 -3.807532767e-01 4.08 2.231688001e-01 -1.159043236e-01 -3.512265259e-01 4.10 2.118679820e-01 -9.376754727e-02 -3.225992211e-01 4.12 1.974590360e-01 -7.424258815e-02 -2.948497949e-01 4.14 1.806187008e-01 -5.737518350e-02 -2.679385394e-01 4.16 1.620506747e-01 -4.245444693e-02 -2.418161184e-01 4.18 1.424631176e-01 -2.801351356e-02 -2.164333342e-01 4.20 1.225482703e-01 -1.294615856e-02 -1.920419357e-01 4.22 1.029498586e-01 3.415867432e-03 -1.692625583e-01 4.24 8.425652330e-02 2.137635718e-02 -1.473338297e-01 4.26 6.698881006e-02 4.093668793e-02 -1.242237794e-01 4.28 5.155142432e-02 6.186526218e-02 -9.855512392e-02 4.30 3.825115009e-02 8.383180903e-02 -6.957688180e-02 4.32 2.731941614e-02 1.064404743e-01 -3.704743904e-02 4.34 1.890064887e-02 1.292573327e-01 -1.125464387e-03 4.36 1.304447944e-02 1.517974833e-01 3.773203804e-02 4.38 9.699721522e-03 1.735499468e-01 7.885769276e-02 4.40 8.716958182e-03 1.940464208e-01 1.214493177e-01 4.42 9.858592521e-03 2.128800358e-01 1.646339910e-01 4.44 1.281570847e-02 2.297162972e-01 2.075207429e-01 4.46 1.723283689e-02 2.443008272e-01 2.492445012e-01 4.48 2.273445019e-02 2.564619250e-01 2.889992613e-01 4.50 2.891728170e-02 2.661111712e-01 3.260648495e-01 4.52 3.536930942e-02 2.732399361e-01 3.598250633e-01 4.54 4.170795974e-02 2.779088299e-01 3.897846711e-01 4.56 4.760778406e-02 2.802446997e-01 4.155871335e-01 4.58 5.280862214e-02 2.804317265e-01 4.370019508e-01 4.60 5.711526172e-02 2.786980892e-01 4.539145122e-01 4.62 6.039460087e-02 2.753025431e-01 4.663186335e-01 4.64 6.257156557e-02 2.705184830e-01 4.743051696e-01 4.66 6.362593366e-02 2.646183374e-01 4.780501721e-01 4.68 6.359543760e-02 2.578579751e-01 4.778013079e-01 4.70 6.256458815e-02 2.504641707e-01 4.738636874e-01 4.72 6.064244276e-02 2.426232915e-01 4.665810301e-01 4.74 5.795826730e-02 2.344806876e-01 4.563263363e-01 4.76 5.466133592e-02 2.261443339e-01 4.434915811e-01 4.78 5.092740584e-02 2.177056042e-01 4.284975969e-01 4.80 4.693808204e-02 2.092399228e-01 4.117836486e-01 4.82 4.286471248e-02 2.007886343e-01 3.937752506e-01 4.84 3.885837884e-02 1.923826543e-01 3.748749633e-01 4.86 3.504233426e-02 1.840515393e-01 3.554555098e-01 4.88 3.150758796e-02 1.758259921e-01 3.358540488e-01 4.90 2.831294869e-02 1.677387559e-01 3.163685495e-01 4.92 2.548829837e-02 1.598231053e-01 2.972550949e-01 4.94 2.304046515e-02 1.521108611e-01 2.787265196e-01 4.96 2.095121800e-02 1.446300344e-01 2.609524908e-01 4.98 1.917800695e-02 1.374025462e-01 2.440604638e-01 5.00 1.767330151e-02 1.304426490e-01 2.281377451e-01 5.02 1.638999082e-02 1.237482320e-01 2.132143569e-01 5.04 1.528435604e-02 1.172818244e-01 1.992175219e-01 5.06 1.431786474e-02 1.110104495e-01 1.860554372e-01 5.08 1.345773191e-02 1.049104211e-01 1.736420173e-01 5.10 1.267711973e-02 9.896135440e-02 1.618979362e-01 5.12 1.195450361e-02 9.314632809e-02 1.507516581e-01 5.14 1.127301557e-02 8.745198763e-02 1.401399539e-01 5.16 1.061936614e-02 8.186882089e-02 1.300085330e-01 5.18 9.982809986e-03 7.639122500e-02 1.203123480e-01 5.20 9.354329184e-03 7.101757567e-02 1.110155897e-01 5.22 8.730786919e-03 6.575017830e-02 1.020917604e-01 5.24 8.114416731e-03 6.059372569e-02 9.352186765e-02 5.26 7.507420109e-03 5.555538355e-02 8.529269061e-02 5.28 6.911881585e-03 5.064525087e-02 7.739676518e-02 5.30 6.329804892e-03 4.587654786e-02 6.983266375e-02 5.32 5.763099089e-03 4.126522369e-02 6.260445432e-02 5.34 5.213610637e-03 3.682968209e-02 5.572143340e-02 5.36 4.683146633e-03 3.259011336e-02 4.919729581e-02 5.38 4.173528068e-03 2.856775568e-02 4.304921733e-02 5.40 3.686633018e-03 2.478386490e-02 3.729646844e-02 5.42 3.224429410e-03 2.125859142e-02 3.195882103e-02 5.44 2.789044991e-03 1.800999619e-02 2.705503840e-02 5.46 2.382766838e-03 1.505308558e-02 2.260129818e-02 5.48 2.008084939e-03 1.239930917e-02 1.861018821e-02 5.50 1.667655341e-03 1.005625373e-02 1.508994113e-02 5.52 1.364280889e-03 8.027876084e-03 1.204444880e-02 5.54 1.099311197e-03 6.307559616e-03 9.462534451e-03 5.56 8.705927176e-04 4.869395932e-03 7.304613847e-03 5.58 6.755816266e-04 3.684289946e-03 5.526652438e-03 5.60 5.117063556e-04 2.722822479e-03 4.084321355e-03 5.62 3.764110850e-04 1.956521939e-03 2.934816855e-03 5.64 2.671020307e-04 1.358290068e-03 2.037447639e-03 5.66 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