# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = Mn # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 1.123671679e+06 nan 0.86 nan nan nan nan nan nan nan nan 4.143486563e+05 nan 0.88 nan nan nan nan nan nan nan nan 1.155509343e+05 nan 0.90 nan nan nan nan nan nan nan nan 1.781288151e+04 nan 0.92 nan nan nan nan nan 1.040640518e+02 nan nan 2.269687968e+01 nan 0.94 nan nan nan nan nan -2.336536932e+02 nan nan -2.707269471e+02 nan 0.96 nan nan nan nan nan -2.166472044e+02 nan nan -2.428360928e+02 nan 0.98 nan nan nan nan nan -1.997066307e+02 nan nan -2.130014882e+02 nan 1.00 nan nan nan nan nan -1.836255077e+02 nan nan -1.836301281e+02 nan 1.02 nan nan nan nan nan -1.687211473e+02 nan nan -1.559758239e+02 nan 1.04 nan nan nan 9.797872914e+05 9.811295987e+05 -1.550353451e+02 nan nan -1.310753845e+02 -2.595303086e+02 1.06 nan -2.280627374e+02 nan 4.402535828e+05 4.403205837e+05 -1.424414205e+02 -2.305405394e+02 nan -1.114986642e+02 -2.297239182e+02 1.08 nan -1.910686767e+02 nan 1.599023993e+05 1.598417613e+05 -1.307023067e+02 -1.970385679e+02 nan -9.441035382e+01 -1.990954869e+02 1.10 nan -1.553757858e+02 nan 3.896648014e+04 3.893336991e+04 -1.195061123e+02 -1.640743327e+02 nan -7.941763893e+01 -1.692890463e+02 1.12 nan -1.255927940e+02 nan 3.154866419e+03 3.149139958e+03 -1.086682826e+02 -1.379167760e+02 nan -6.621276569e+01 -1.428565911e+02 1.14 nan -9.878557809e+01 nan -2.915131702e+02 -2.915131337e+02 -9.821599621e+01 -1.147329664e+02 nan -5.460338059e+01 -1.213892298e+02 1.16 nan -7.474285870e+01 nan -2.686985214e+02 -2.686937236e+02 -8.818769766e+01 -9.417902223e+01 -2.350920392e+02 -4.439256209e+01 -1.025159018e+02 1.18 -2.398236389e+02 -5.335199570e+01 -1.814815014e+02 -2.398214018e+02 -2.398194483e+02 -7.862299923e+01 -7.597889920e+01 -2.021256036e+02 -3.537574298e+01 -8.595884329e+01 1.20 -2.079254887e+02 -3.449243100e+01 -1.499057879e+02 -2.079348685e+02 -2.079387534e+02 -6.955796717e+01 -5.985132982e+01 -1.680161955e+02 -2.734674496e+01 -7.143210543e+01 1.22 -1.747576983e+02 -1.803678401e+01 -1.225438751e+02 -1.747756357e+02 -1.747823988e+02 -6.102215383e+01 -4.551148138e+01 -1.404126446e+02 -2.017378287e+01 -5.864141164e+01 1.24 -1.462572655e+02 -3.851643414e+00 -9.768136561e+01 -1.462601600e+02 -1.462596231e+02 -5.303662306e+01 -3.273049085e+01 -1.151317237e+02 -1.381748180e+01 -4.728428353e+01 1.26 -1.210169629e+02 8.201508906e+00 -7.522827577e+01 -1.210140525e+02 -1.210101635e+02 -4.561329390e+01 -2.141876831e+01 -9.202282760e+01 -8.239253996e+00 -3.705163616e+01 1.28 -9.780929902e+01 1.826558548e+01 -5.508679208e+01 -9.779935375e+01 -9.779177821e+01 -3.875598155e+01 -1.149854376e+01 -7.095064613e+01 -3.399269251e+00 -2.769408259e+01 1.30 -7.656451560e+01 2.648739300e+01 -3.715214609e+01 -7.654861193e+01 -7.653819264e+01 -3.246231615e+01 -2.885638922e+00 -5.184127825e+01 7.440537251e-01 -1.915879620e+01 1.32 -5.722645195e+01 3.301717720e+01 -2.131472980e+01 -5.720786839e+01 -5.719647626e+01 -2.672667075e+01 4.510040281e+00 -3.462929788e+01 4.234239897e+00 -1.142736387e+01 1.34 -3.973441074e+01 3.800828802e+01 -7.461315684e+00 -3.971774153e+01 -3.970778180e+01 -2.154230145e+01 1.078375646e+01 -1.924582277e+01 7.117271808e+00 -4.478764448e+00 1.36 -2.402473988e+01 4.161687440e+01 4.523427813e+00 -2.401455127e+01 -2.400833964e+01 -1.690298789e+01 1.603471891e+01 -5.619352698e+00 9.441886725e+00 1.709378964e+00 1.38 -1.003141991e+01 4.400164193e+01 1.475645557e+01 -1.003090654e+01 -1.003007896e+01 -1.280316295e+01 2.036487380e+01 6.324146640e+00 1.125985772e+01 7.160361678e+00 1.40 2.313856609e+00 4.532366398e+01 2.335631482e+01 2.303783233e+00 2.298700220e+00 -9.236983152e+00 2.387786244e+01 1.666144444e+01 1.262604827e+01 1.189836279e+01 1.42 1.308193545e+01 4.574616960e+01 3.044331905e+01 1.306292194e+01 1.305268185e+01 -6.196648245e+00 2.667818874e+01 2.547240179e+01 1.359830225e+01 1.594877303e+01 1.44 2.234661321e+01 4.543434100e+01 3.613999504e+01 2.232254368e+01 2.230906238e+01 -3.670440940e+00 2.886321811e+01 3.284029894e+01 1.423718014e+01 1.933875212e+01 1.46 3.018493196e+01 4.455332409e+01 4.057153769e+01 3.016105311e+01 3.014705235e+01 -1.640985527e+00 3.048736390e+01 3.885194638e+01 1.460234757e+01 2.209768262e+01 1.48 3.667742479e+01 4.323386378e+01 4.386622781e+01 3.665915120e+01 3.664763744e+01 -8.405547858e-02 3.158514286e+01 4.359756811e+01 1.472786017e+01 2.425747368e+01 1.50 4.190790341e+01 4.154955548e+01 4.615557085e+01 4.189968658e+01 4.189340790e+01 1.031725274e+00 3.219280140e+01 4.717041745e+01 1.462941327e+01 2.585258654e+01 1.52 4.596319373e+01 3.957317989e+01 4.757424512e+01 4.596766199e+01 4.596862131e+01 1.744300753e+00 3.234780997e+01 4.966626269e+01 1.432468901e+01 2.691984822e+01 1.54 4.893266775e+01 3.737839197e+01 4.825973119e+01 4.895020124e+01 4.895930414e+01 2.096885934e+00 3.208914862e+01 5.118281572e+01 1.361050127e+01 2.749818485e+01 1.56 5.090760515e+01 3.503992408e+01 4.833902026e+01 5.093635522e+01 5.095325572e+01 2.136222836e+00 3.145748391e+01 5.181919820e+01 1.196282193e+01 2.762824191e+01 1.58 5.198068883e+01 3.263337091e+01 4.788774560e+01 5.201697946e+01 5.204013448e+01 1.910808667e+00 3.049519479e+01 5.167542093e+01 1.028299191e+01 2.735212293e+01 1.60 5.224545011e+01 3.023294653e+01 4.696478751e+01 5.228444058e+01 5.231134360e+01 1.469217709e+00 2.924629429e+01 5.085200792e+01 8.594284691e+00 2.671312345e+01 1.62 5.179592416e+01 2.788359810e+01 4.563066780e+01 5.183239733e+01 5.185993620e+01 8.587475365e-01 2.775632363e+01 4.944972604e+01 6.919575055e+00 2.575554489e+01 1.64 5.072634624e+01 2.558799465e+01 4.394599486e+01 5.075548963e+01 5.078035957e+01 1.244729450e-01 2.607219129e+01 4.756946900e+01 5.279308713e+00 2.452453777e+01 1.66 4.913107054e+01 2.334925856e+01 4.197114807e+01 4.914911615e+01 4.916823422e+01 -6.913857754e-01 2.424201277e+01 4.531226906e+01 3.691681194e+00 2.306597610e+01 1.68 4.710460906e+01 2.117070294e+01 3.976617253e+01 4.710924050e+01 4.712010508e+01 -1.549864253e+00 2.231478290e+01 4.277940593e+01 2.172837928e+00 2.142637086e+01 1.70 4.474171629e+01 1.905636205e+01 3.739078872e+01 4.473225242e+01 4.473322393e+01 -2.415490687e+00 2.033550308e+01 4.007252484e+01 7.370566045e-01 1.965279421e+01 1.72 4.213752574e+01 1.696713011e+01 3.490449190e+01 4.211488712e+01 4.210536053e+01 -3.256522270e+00 1.833597796e+01 3.729379028e+01 -6.030338448e-01 1.779313715e+01 1.74 3.938768301e+01 1.378769053e+01 3.236675010e+01 3.935418509e+01 3.933464231e+01 -4.045076047e+00 1.559927875e+01 3.453991405e+01 -1.836295969e+00 1.464349667e+01 1.76 3.658847992e+01 1.087627312e+01 2.983728897e+01 3.654749054e+01 3.651943525e+01 -4.757301426e+00 1.250716655e+01 3.186667604e+01 -2.952872936e+00 1.172578904e+01 1.78 3.383644613e+01 8.254163000e+00 2.737602832e+01 3.379195406e+01 3.375773918e+01 -5.373471355e+00 9.709032286e+00 2.929726428e+01 -3.944185205e+00 9.077724515e+00 1.80 3.120825832e+01 5.906877944e+00 2.502988052e+01 3.116442170e+01 3.112699921e+01 -5.879631288e+00 7.210949236e+00 2.685175909e+01 -4.805728961e+00 6.718893433e+00 1.82 2.871277035e+01 3.812443148e+00 2.280094385e+01 2.867350435e+01 2.863613608e+01 -6.280759355e+00 4.992619685e+00 2.452756144e+01 -5.546981375e+00 4.629130441e+00 1.84 2.633932305e+01 1.948971170e+00 2.067882288e+01 2.630796859e+01 2.627393057e+01 -6.588579427e+00 3.028852867e+00 2.231627211e+01 -6.180463475e+00 2.780532091e+00 1.86 2.408058051e+01 2.969147584e-01 1.865590468e+01 2.405967224e+01 2.403197915e+01 -6.813400418e+00 1.296423082e+00 2.021113655e+01 -6.716083319e+00 1.148040828e+00 1.88 2.192968196e+01 -1.161619455e+00 1.664577577e+01 2.192080537e+01 2.190197305e+01 -6.965341525e+00 -2.268425305e-01 1.820604614e+01 -7.162228830e+00 -2.917086987e-01 1.90 1.988045295e+01 -2.443165116e+00 1.364055417e+01 1.988420752e+01 1.987607257e+01 -7.054267587e+00 -1.561973727e+00 1.586760947e+01 -7.525941593e+00 -1.560168077e+00 1.92 1.792737310e+01 -3.563127602e+00 1.091292746e+01 1.794342284e+01 1.794702806e+01 -7.089770813e+00 -2.728774805e+00 1.294627058e+01 -7.813254992e+00 -2.676725135e+00 1.94 1.548670819e+01 -4.535970796e+00 8.439391574e+00 1.555343491e+01 1.559471364e+01 -7.081024646e+00 -3.745691632e+00 1.030078136e+01 -8.029414922e+00 -3.658621526e+00 1.96 1.265609154e+01 -5.375295496e+00 6.203430519e+00 1.273575341e+01 1.279689186e+01 -7.036733012e+00 -4.629706831e+00 7.910772568e+00 -8.179206224e+00 -4.520955881e+00 1.98 1.008939732e+01 -6.093955614e+00 4.189565767e+00 1.017518782e+01 1.024981393e+01 -6.964986598e+00 -5.396215418e+00 5.757386646e+00 -8.267063378e+00 -5.276678882e+00 2.00 7.767078806e+00 -6.704026219e+00 2.383035458e+00 7.853058497e+00 7.934682460e+00 -6.873126589e+00 -6.058921002e+00 3.822950740e+00 -8.297310544e+00 -5.936726792e+00 2.02 5.670988918e+00 -7.216815702e+00 7.695362150e-01 5.752313188e+00 5.834866026e+00 -6.767620920e+00 -6.629868777e+00 2.090734094e+00 -8.274269209e+00 -6.510173992e+00 2.04 3.784194977e+00 -7.642857223e+00 -6.648724640e-01 3.857223226e+00 3.935499086e+00 -6.654030163e+00 -7.119407747e+00 5.448336212e-01 -8.202353281e+00 -7.004420789e+00 2.06 2.090788090e+00 -7.991837962e+00 -1.933818226e+00 2.153091097e+00 2.223047045e+00 -6.536949533e+00 -7.536311789e+00 -8.299368711e-01 -8.086123289e+00 -7.425421525e+00 2.08 5.756847257e-01 -8.272565019e+00 -3.050638794e+00 6.259809206e-01 6.848968752e-01 -6.420029180e+00 -7.887888250e+00 -2.048113648e+00 -7.930279893e+00 -7.777920172e+00 2.10 -7.754255723e-01 -8.492927645e+00 -4.028289072e+00 -7.373873355e-01 -6.908878523e-01 -6.306063195e+00 -8.180115877e+00 -3.123552798e+00 -7.739651495e+00 -8.065739677e+00 2.12 -1.976185504e+00 -8.659878749e+00 -4.879324302e+00 -1.949769726e+00 -1.915808986e+00 -6.197089141e+00 -8.417847470e+00 -4.069380988e+00 -7.519171422e+00 -8.291949693e+00 2.14 -3.039597164e+00 -8.779411712e+00 -5.615849825e+00 -3.023454782e+00 -3.001083102e+00 -6.094500686e+00 -8.604955439e+00 -4.897974945e+00 -7.273791502e+00 -8.459195273e+00 2.16 -3.977971506e+00 -8.856638615e+00 -6.249446706e+00 -3.970218872e+00 -3.957666002e+00 -5.999166099e+00 -8.744520974e+00 -5.620842836e+00 -7.008423760e+00 -8.569856712e+00 2.18 -4.802912820e+00 -8.895848655e+00 -6.791108907e+00 -4.801342227e+00 -4.796287650e+00 -5.911551577e+00 -8.838995275e+00 -6.248605830e+00 -6.727854562e+00 -8.626264414e+00 2.20 -5.525238054e+00 -8.900572993e+00 -7.251180567e+00 -5.527513542e+00 -5.527383047e+00 -5.831814147e+00 -8.890354394e+00 -6.790921345e+00 -6.436674771e+00 -8.630875355e+00 2.22 -6.154951300e+00 -8.873717935e+00 -7.639280324e+00 -6.158788792e+00 -6.161007957e+00 -5.759890386e+00 -8.900250735e+00 -7.256498304e+00 -6.139219931e+00 -8.586385573e+00 2.24 -6.701165272e+00 -8.817692489e+00 -7.964226950e+00 -6.704517178e+00 -6.706756198e+00 -5.695545753e+00 -8.870100561e+00 -7.653084035e+00 -5.839524858e+00 -8.495829351e+00 2.26 -7.172123269e+00 -8.734486874e+00 -8.233954249e+00 -7.173310077e+00 -7.173658355e+00 -5.638427998e+00 -8.801221779e+00 -7.987532141e+00 -5.541290066e+00 -8.362614654e+00 2.28 -7.575216008e+00 -8.625809957e+00 -8.455511080e+00 -7.573012370e+00 -7.570083332e+00 -5.588074671e+00 -8.694927298e+00 -8.265869563e+00 -5.247856209e+00 -8.190555732e+00 2.30 -7.916950369e+00 -8.493188154e+00 -8.634973789e+00 -7.910673143e+00 -7.903698273e+00 -5.543936763e+00 -8.552585802e+00 -8.493341914e+00 -4.962187087e+00 -7.983835128e+00 2.32 -8.203101365e+00 -8.338034961e+00 -8.777487921e+00 -8.192620185e+00 -8.181453931e+00 -5.505370814e+00 -8.375724995e+00 -8.674521795e+00 -4.686853731e+00 -7.746921171e+00 2.34 -8.438713398e+00 -8.161759505e+00 -8.887285778e+00 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