# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Al # implementation = 2017--Kim-J-S--Pt-Al--LAMMPS--ipr1 # composition = Al3Pt # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 4.069331193e+02 nan nan 1.06 3.769446291e+02 nan nan 1.08 3.490560439e+02 nan nan 1.10 3.231229253e+02 nan nan 1.12 2.990107969e+02 4.160808535e+02 nan 1.14 2.765944419e+02 3.876465498e+02 nan 1.16 2.557572519e+02 3.610473737e+02 4.094965458e+02 1.18 2.363906246e+02 3.361682623e+02 3.823437282e+02 1.20 2.183934034e+02 3.129012567e+02 3.568984452e+02 1.22 2.016713596e+02 2.911450638e+02 3.330554691e+02 1.24 1.861367102e+02 2.708046480e+02 3.107160427e+02 1.26 1.717076712e+02 2.517908455e+02 2.897874761e+02 1.28 1.583080435e+02 2.340200043e+02 2.701827691e+02 1.30 1.458668267e+02 2.174136463e+02 2.518202583e+02 1.32 1.343178618e+02 2.018981493e+02 2.346232861e+02 1.34 1.235994988e+02 1.874044497e+02 2.185198913e+02 1.36 1.136542870e+02 1.738677632e+02 2.034425188e+02 1.38 1.044286885e+02 1.612273218e+02 1.893277478e+02 1.40 9.587281044e+01 1.494261288e+02 1.761160374e+02 1.42 8.794015649e+01 1.384107264e+02 1.637514878e+02 1.44 8.058739606e+01 1.281309801e+02 1.521816171e+02 1.46 7.377414854e+01 1.185398740e+02 1.413571511e+02 1.48 6.746278352e+01 1.095933204e+02 1.312318273e+02 1.50 6.161823402e+01 1.012499799e+02 1.217622102e+02 1.52 5.620782288e+01 9.347109280e+01 1.129075190e+02 1.54 5.120110127e+01 8.622032098e+01 1.046294651e+02 1.56 4.656969768e+01 7.946359931e+01 9.689210019e+01 1.58 4.228717789e+01 7.316899592e+01 8.966167377e+01 1.60 3.832891403e+01 6.730658128e+01 8.290649912e+01 1.62 3.467196256e+01 6.184830494e+01 7.659682781e+01 1.64 3.129495095e+01 5.676788011e+01 7.070473179e+01 1.66 2.817797140e+01 5.204067494e+01 6.520399282e+01 1.68 2.530248229e+01 4.764361065e+01 6.006999852e+01 1.70 2.265121601e+01 4.355506569e+01 5.527964496e+01 1.72 2.020809297e+01 3.975478590e+01 5.081124506e+01 1.74 1.795814164e+01 3.622379997e+01 4.664444265e+01 1.76 1.588742365e+01 3.294434015e+01 4.276013176e+01 1.78 1.398296416e+01 2.989976776e+01 3.914038076e+01 1.80 1.223268679e+01 2.707450322e+01 3.576836121e+01 1.82 1.062535289e+01 2.445396037e+01 3.262828095e+01 1.84 9.150504980e+00 2.202448477e+01 2.970532124e+01 1.86 7.798413851e+00 1.977329576e+01 2.698557780e+01 1.88 6.560029247e+00 1.768843209e+01 2.445600529e+01 1.90 5.426933930e+00 1.575870084e+01 2.210436526e+01 1.92 4.391300630e+00 1.397362945e+01 1.991917717e+01 1.94 3.445852051e+00 1.232342069e+01 1.788967238e+01 1.96 2.583823448e+00 1.079891045e+01 1.600575096e+01 1.98 1.798927698e+00 9.391527989e+00 1.425794103e+01 2.00 1.085322791e+00 8.093258726e+00 1.263736062e+01 2.02 4.375813714e-01 6.896609267e+00 1.113568179e+01 2.04 -1.493375882e-01 5.794574605e+00 9.745096913e+00 2.06 -6.801152484e-01 4.780607293e+00 8.458286979e+00 2.08 -1.159097641e+00 3.848588571e+00 7.268391839e+00 2.10 -1.590318661e+00 2.992801217e+00 6.168982208e+00 2.12 -1.977521601e+00 2.207904121e+00 5.154033364e+00 2.14 -2.324179207e+00 1.488908385e+00 4.217900426e+00 2.16 -2.633512366e+00 8.311549406e-01 3.355295125e+00 2.18 -2.908507600e+00 2.302935159e-01 2.561263963e+00 2.20 -3.151933312e+00 -3.177370597e-01 1.831167696e+00 2.22 -3.366354992e+00 -8.167273593e-01 1.160662047e+00 2.24 -3.554149379e+00 -1.270214685e+00 5.456795793e-01 2.26 -3.717517646e+00 -1.681499340e+00 -1.758733757e-02 2.28 -3.858497739e+00 -2.053659862e+00 -5.327025322e-01 2.30 -3.978975838e+00 -2.389567331e+00 -1.003001075e+00 2.32 -4.080697060e+00 -2.691898759e+00 -1.431603415e+00 2.34 -4.165275440e+00 -2.963149659e+00 -1.821428655e+00 2.36 -4.234203209e+00 -3.205645810e+00 -2.175207041e+00 2.38 -4.288859470e+00 -3.421554300e+00 -2.495491676e+00 2.40 -4.330518257e+00 -3.612893856e+00 -2.784669546e+00 2.42 -4.360356048e+00 -3.781544540e+00 -3.044971862e+00 2.44 -4.379458776e+00 -3.929256815e+00 -3.278483785e+00 2.46 -4.388828335e+00 -4.057660052e+00 -3.487153556e+00 2.48 -4.389388657e+00 -4.168270491e+00 -3.672801075e+00 2.50 -4.381991357e+00 -4.262498697e+00 -3.837125955e+00 2.52 -4.367420993e+00 -4.341656542e+00 -3.981715091e+00 2.54 -4.346399959e+00 -4.406963743e+00 -4.108049760e+00 2.56 -4.319593039e+00 -4.459553980e+00 -4.217512296e+00 2.58 -4.287611637e+00 -4.500480625e+00 -4.311392352e+00 2.60 -4.251017723e+00 -4.530722103e+00 -4.390892780e+00 2.62 -4.210327486e+00 -4.551186907e+00 -4.457135150e+00 2.64 -4.166014746e+00 -4.562718293e+00 -4.511164935e+00 2.66 -4.118514115e+00 -4.566098667e+00 -4.553956369e+00 2.68 -4.068223934e+00 -4.562053697e+00 -4.586417015e+00 2.70 -4.015509012e+00 -4.551256148e+00 -4.609392044e+00 2.72 -3.960703155e+00 -4.534329476e+00 -4.623668253e+00 2.74 -3.904111524e+00 -4.511851186e+00 -4.629977838e+00 2.76 -3.846012824e+00 -4.484355968e+00 -4.629001923e+00 2.78 -3.786661332e+00 -4.452338632e+00 -4.621373882e+00 2.80 -3.726288780e+00 -4.416256848e+00 -4.607682443e+00 2.82 -3.665106099e+00 -4.376533707e+00 -4.588474610e+00 2.84 -3.603305044e+00 -4.333560116e+00 -4.564258392e+00 2.86 -3.541059692e+00 -4.287697027e+00 -4.535505366e+00 2.88 -3.478527833e+00 -4.239277527e+00 -4.502653080e+00 2.90 -3.415852264e+00 -4.188608789e+00 -4.466107306e+00 2.92 -3.353161979e+00 -4.135973884e+00 -4.426244142e+00 2.94 -3.290573275e+00 -4.081633483e+00 -4.383411997e+00 2.96 -3.228190792e+00 -4.025827441e+00 -4.337933432e+00 2.98 -3.166109183e+00 -3.968776271e+00 -4.290106903e+00 3.00 -3.104413224e+00 -3.910682528e+00 -4.240208376e+00 3.02 -3.043174012e+00 -3.851732089e+00 -4.188492850e+00 3.04 -2.982460725e+00 -3.792095355e+00 -4.135195781e+00 3.06 -2.922332496e+00 -3.731928369e+00 -4.080534409e+00 3.08 -2.862841501e+00 -3.671373855e+00 -4.024709010e+00 3.10 -2.804033550e+00 -3.610562630e+00 -3.967904052e+00 3.12 -2.745948632e+00 -3.549618891e+00 -3.910289295e+00 3.14 -2.688621419e+00 -3.488644849e+00 -3.852020805e+00 3.16 -2.632081729e+00 -3.427733320e+00 -3.793241908e+00 3.18 -2.576354955e+00 -3.366979866e+00 -3.734084081e+00 3.20 -2.521462456e+00 -3.306465510e+00 -3.674667784e+00 3.22 -2.467421924e+00 -3.246263501e+00 -3.615103243e+00 3.24 -2.414247713e+00 -3.186439902e+00 -3.555491170e+00 3.26 -2.361951153e+00 -3.127054136e+00 -3.495923447e+00 3.28 -2.310558563e+00 -3.068159496e+00 -3.436483756e+00 3.30 -2.263341324e+00 -3.009803620e+00 -3.377248177e+00 3.32 -2.232485677e+00 -2.952028927e+00 -3.318285734e+00 3.34 -2.189347805e+00 -2.894873027e+00 -3.259658914e+00 3.36 -2.140789271e+00 -2.838369100e+00 -3.201424147e+00 3.38 -2.093146642e+00 -2.782546250e+00 -3.143632254e+00 3.40 -2.046416303e+00 -2.727429829e+00 -3.086328868e+00 3.42 -2.000594261e+00 -2.673041744e+00 -3.029560204e+00 3.44 -1.955702292e+00 -2.619400734e+00 -2.973529495e+00 3.46 -1.911769781e+00 -2.566522635e+00 -2.918501979e+00 3.48 -1.868631458e+00 -2.514420620e+00 -2.863548377e+00 3.50 -1.826362334e+00 -2.463105425e+00 -2.809193539e+00 3.52 -1.784961552e+00 -2.412585555e+00 -2.755512639e+00 3.54 -1.744418911e+00 -2.362867474e+00 -2.702524502e+00 3.56 -1.704723685e+00 -2.313955791e+00 -2.650245225e+00 3.58 -1.665864689e+00 -2.265853416e+00 -2.598688397e+00 3.60 -1.627830354e+00 -2.218561719e+00 -2.547865306e+00 3.62 -1.590608779e+00 -2.172080736e+00 -2.497785124e+00 3.64 -1.554187797e+00 -2.126423304e+00 -2.448455086e+00 3.66 -1.518555013e+00 -2.081649678e+00 -2.399880654e+00 3.68 -1.483697861e+00 -2.037657960e+00 -2.352065666e+00 3.70 -1.449603637e+00 -1.994387506e+00 -2.305012482e+00 3.72 -1.416259540e+00 -1.951911324e+00 -2.258722106e+00 3.74 -1.383652701e+00 -1.910223327e+00 -2.213194316e+00 3.76 -1.351770219e+00 -1.869316757e+00 -2.168427769e+00 3.78 -1.320599185e+00 -1.829184259e+00 -2.124420110e+00 3.80 -1.290126703e+00 -1.789817948e+00 -2.081168065e+00 3.82 -1.260339918e+00 -1.751209471e+00 -2.038667528e+00 3.84 -1.231226028e+00 -1.713350064e+00 -1.996913649e+00 3.86 -1.202772309e+00 -1.676230606e+00 -1.955900905e+00 3.88 -1.174966122e+00 -1.639841664e+00 -1.915623169e+00 3.90 -1.147794933e+00 -1.604173542e+00 -1.876073781e+00 3.92 -1.121246319e+00 -1.569216318e+00 -1.837245600e+00 3.94 -1.095307986e+00 -1.534959878e+00 -1.799131064e+00 3.96 -1.069967768e+00 -1.501393959e+00 -1.761722238e+00 3.98 -1.045213644e+00 -1.468508171e+00 -1.725010861e+00 4.00 -1.021033738e+00 -1.436292028e+00 -1.688988391e+00 4.02 -9.974163291e-01 -1.404734975e+00 -1.653646041e+00 4.04 -9.743498544e-01 -1.373826411e+00 -1.618974815e+00 4.06 -9.518229125e-01 -1.343555709e+00 -1.584965545e+00 4.08 -9.298242678e-01 -1.313912235e+00 -1.551608918e+00 4.10 -9.083428525e-01 -1.284885367e+00 -1.518895502e+00 4.12 -8.873677692e-01 -1.256464509e+00 -1.486815777e+00 4.14 -8.668882918e-01 -1.228639107e+00 -1.455360151e+00 4.16 -8.468938665e-01 -1.201398661e+00 -1.424518990e+00 4.18 -8.273741131e-01 -1.174732733e+00 -1.394282622e+00 4.20 -8.083188243e-01 -1.148630965e+00 -1.364641085e+00 4.22 -7.897179661e-01 -1.123083080e+00 -1.335584733e+00 4.24 -7.715616774e-01 -1.098078896e+00 -1.307106834e+00 4.26 -7.538402690e-01 -1.073608328e+00 -1.279198217e+00 4.28 -7.365442229e-01 -1.049661400e+00 -1.251846315e+00 4.30 -7.196641910e-01 -1.026228246e+00 -1.225041542e+00 4.32 -7.031909940e-01 -1.003299117e+00 -1.198774403e+00 4.34 -6.871156196e-01 -9.808643849e-01 -1.173035480e+00 4.36 -6.714292213e-01 -9.589145450e-01 -1.147815438e+00 4.38 -6.561231162e-01 -9.374402207e-01 -1.123105031e+00 4.40 -6.411887835e-01 -9.164321648e-01 -1.098895109e+00 4.42 -6.266178625e-01 -8.958812621e-01 -1.075176624e+00 4.44 -6.124021505e-01 -8.757785308e-01 -1.051940629e+00 4.46 -5.985336009e-01 -8.561151241e-01 -1.029178290e+00 4.48 -5.850043210e-01 -8.368823306e-01 -1.006880880e+00 4.50 -5.718065695e-01 -8.180715756e-01 -9.850397878e-01 4.52 -5.589327552e-01 -7.996744210e-01 -9.636465195e-01 4.54 -5.463754337e-01 -7.816825655e-01 -9.426926981e-01 4.56 -5.341273062e-01 -7.640878443e-01 -9.221700665e-01 4.58 -5.221812165e-01 -7.468822293e-01 -9.020704883e-01 4.60 -5.105301489e-01 -7.300578280e-01 -8.823859488e-01 4.62 -4.991672264e-01 -7.136068830e-01 -8.631085551e-01 4.64 -4.880857080e-01 -6.975217713e-01 -8.442305368e-01 4.66 -4.772789864e-01 -6.817950032e-01 -8.257442459e-01 4.68 -4.667405864e-01 -6.664192210e-01 -8.076421566e-01 4.70 -4.564641618e-01 -6.513871985e-01 -7.899168653e-01 4.72 -4.464434938e-01 -6.366918388e-01 -7.725610896e-01 4.74 -4.366724889e-01 -6.223261736e-01 -7.555676680e-01 4.76 -4.271451762e-01 -6.082833617e-01 -7.389295594e-01 4.78 -4.178557057e-01 -5.945566870e-01 -7.226398415e-01 4.80 -4.087983460e-01 -5.811395577e-01 -7.066917105e-01 4.82 -3.999676146e-01 -5.680255042e-01 -6.910784799e-01 4.84 -3.920729315e-01 -5.552081774e-01 -6.757935789e-01 4.86 -3.935640462e-01 -5.426813476e-01 -6.608305518e-01 4.88 -4.306806117e-01 -5.304389022e-01 -6.461830563e-01 4.90 -4.038457627e-01 -5.184748444e-01 -6.318448624e-01 4.92 -3.951060885e-01 -5.067832914e-01 -6.178098509e-01 4.94 -3.865529026e-01 -4.953584723e-01 -6.040720121e-01 4.96 -3.781826271e-01 -4.841947272e-01 -5.906254443e-01 4.98 -3.699917280e-01 -4.732865044e-01 -5.774643522e-01 5.00 -3.619767158e-01 -4.626283597e-01 -5.645830458e-01 5.02 -3.541341458e-01 -4.522149538e-01 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