# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = MgS # 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 2.103191174e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.941883346e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.795098816e+02 nan nan 2.065953659e+02 nan 0.84 nan nan nan nan nan 1.661303787e+02 nan nan 1.909585690e+02 nan 0.86 nan nan nan nan nan 1.539151892e+02 nan nan 1.767040884e+02 nan 0.88 nan nan nan nan nan 1.427458184e+02 nan nan 1.636894230e+02 nan 0.90 nan 3.073854954e+02 nan nan nan 1.325177163e+02 nan nan 1.517890025e+02 2.053029260e+02 0.92 nan 2.855842770e+02 nan nan nan 1.231384140e+02 2.247305599e+02 nan 1.408918280e+02 1.909851462e+02 0.94 nan 2.655951833e+02 nan nan nan 1.145259350e+02 2.091182622e+02 nan 1.308997064e+02 1.778325444e+02 0.96 nan 2.472428703e+02 nan nan nan 1.066074411e+02 1.947713055e+02 nan 1.217255236e+02 1.657345511e+02 0.98 nan 2.303714860e+02 2.941949906e+02 nan nan 9.931807390e+01 1.815703759e+02 nan 1.132917922e+02 1.545927115e+02 1.00 nan 2.148422096e+02 2.749316768e+02 nan 2.990097320e+02 9.259995833e+01 1.694090841e+02 2.798377354e+02 1.055294449e+02 1.443191727e+02 1.02 2.799102150e+02 2.005311400e+02 2.571467892e+02 2.799064526e+02 2.799026902e+02 8.640134773e+01 1.581916758e+02 2.618287284e+02 9.837679749e+01 1.348353849e+02 1.04 2.622351700e+02 1.873274768e+02 2.407081228e+02 2.622313952e+02 2.622276205e+02 8.067588485e+01 1.478330770e+02 2.451764581e+02 9.177865442e+01 1.260705610e+02 1.06 2.458669526e+02 1.751319502e+02 2.254970723e+02 2.458631657e+02 2.458593788e+02 7.538196259e+01 1.382573713e+02 2.297618622e+02 8.568553497e+01 1.179590292e+02 1.08 2.306930391e+02 1.638554628e+02 2.114070423e+02 2.306892402e+02 2.306854412e+02 7.048217075e+01 1.293962764e+02 2.154779617e+02 8.005300339e+01 1.104447308e+02 1.10 2.166120599e+02 1.534179098e+02 1.983420645e+02 2.166082490e+02 2.166044381e+02 6.594281421e+01 1.211882886e+02 2.022284145e+02 7.484108641e+01 1.034775083e+02 1.12 2.035325366e+02 1.437471531e+02 1.862155939e+02 2.035287139e+02 2.035248912e+02 6.173349342e+01 1.135779307e+02 1.899263001e+02 7.001376592e+01 9.701187128e+01 1.14 1.913717851e+02 1.347781266e+02 1.749494595e+02 1.913679508e+02 1.913641165e+02 5.782673862e+01 1.065150916e+02 1.784930739e+02 6.553853693e+01 9.100654706e+01 1.16 1.800549535e+02 1.264520541e+02 1.644729442e+02 1.800511077e+02 1.800472619e+02 5.419768893e+01 9.995443094e+01 1.678576506e+02 6.138601999e+01 8.542406795e+01 1.18 1.695141791e+02 1.187157639e+02 1.547219794e+02 1.695103221e+02 1.695064650e+02 5.082381140e+01 9.384273482e+01 1.579556005e+02 5.752961526e+01 8.023039652e+01 1.20 1.596878483e+02 1.115086927e+02 1.456384378e+02 1.596839800e+02 1.596801118e+02 4.768465411e+01 8.811342079e+01 1.487284429e+02 5.393052098e+01 7.539458610e+01 1.22 1.505199422e+02 1.047185665e+02 1.371695090e+02 1.505160630e+02 1.505121838e+02 4.476162834e+01 8.274588123e+01 1.401230241e+02 5.053863967e+01 7.088847387e+01 1.24 1.419594621e+02 9.832301137e+01 1.292671505e+02 1.419555720e+02 1.419516820e+02 4.203781672e+01 7.772094338e+01 1.320909682e+02 4.734829511e+01 6.668640535e+01 1.26 1.339599192e+02 9.231081473e+01 1.218876940e+02 1.339560185e+02 1.339521179e+02 3.949780345e+01 7.301865933e+01 1.245881912e+02 4.435302801e+01 6.276498672e+01 1.28 1.264788834e+02 8.666658664e+01 1.149620685e+02 1.264749723e+02 1.264710612e+02 3.712752376e+01 6.861903343e+01 1.175744710e+02 4.154448694e+01 5.910286270e+01 1.30 1.194775831e+02 8.137255873e+01 1.084213388e+02 1.194736616e+02 1.194697402e+02 3.491413056e+01 6.450251325e+01 1.110130655e+02 3.891325159e+01 5.568051807e+01 1.32 1.129205483e+02 7.638109725e+01 1.022529972e+02 1.129166168e+02 1.129126853e+02 3.284587567e+01 6.065030588e+01 1.048703732e+02 3.644941517e+01 5.248009962e+01 1.34 1.067752940e+02 7.162876726e+01 9.644225876e+01 1.067713526e+02 1.067674112e+02 3.091200402e+01 5.704456767e+01 9.911563052e+01 3.414298704e+01 4.948525703e+01 1.36 1.010120367e+02 6.711926992e+01 9.097242007e+01 1.010080857e+02 1.010041346e+02 2.910265951e+01 5.366850351e+01 9.372064231e+01 3.198416222e+01 4.668100067e+01 1.38 9.560344188e+01 6.285245558e+01 8.582580757e+01 9.559948132e+01 9.559552075e+01 2.740880054e+01 5.050542042e+01 8.865954061e+01 2.996349347e+01 4.405357400e+01 1.40 9.052439674e+01 5.882394592e+01 8.098445680e+01 9.052042690e+01 9.051645706e+01 2.582212459e+01 4.752297116e+01 8.390856895e+01 2.807199332e+01 4.159033947e+01 1.42 8.575180803e+01 5.502656669e+01 7.643058624e+01 8.574782913e+01 8.574385023e+01 2.433500062e+01 4.470716189e+01 7.944190742e+01 2.630118668e+01 3.927967628e+01 1.44 8.126441920e+01 5.145139256e+01 7.214691644e+01 8.126043146e+01 8.125644372e+01 2.294040823e+01 4.205173263e+01 7.517194755e+01 2.464312906e+01 3.711088847e+01 1.46 7.704155621e+01 4.808836160e+01 6.811614768e+01 7.703755985e+01 7.703356349e+01 2.163151962e+01 3.954934318e+01 7.107847798e+01 2.309012953e+01 3.507357720e+01 1.48 7.298337253e+01 4.491685415e+01 6.426800864e+01 7.297936779e+01 7.297536305e+01 2.037511464e+01 3.716536282e+01 6.714073499e+01 2.161482995e+01 3.311776287e+01 1.50 6.904458265e+01 4.192279130e+01 6.056856025e+01 6.904056976e+01 6.903655687e+01 1.915615865e+01 3.488273639e+01 6.335105539e+01 2.020364413e+01 3.122075155e+01 1.52 6.524464474e+01 3.910016685e+01 5.702708098e+01 6.524062395e+01 6.523660315e+01 1.798119679e+01 3.270559295e+01 5.971957138e+01 1.885930178e+01 2.939222609e+01 1.54 6.159531788e+01 3.644216169e+01 5.364783138e+01 6.159128942e+01 6.158726097e+01 1.685420641e+01 3.063525616e+01 5.625109774e+01 1.758273178e+01 2.763802454e+01 1.56 5.810289961e+01 3.394152912e+01 5.043157963e+01 5.809886376e+01 5.809482790e+01 1.577734298e+01 2.867110495e+01 5.294667150e+01 1.637361338e+01 2.596125882e+01 1.58 5.476966109e+01 3.159083488e+01 4.737657411e+01 5.476561808e+01 5.476157508e+01 1.475141844e+01 2.681113428e+01 4.980463327e+01 1.523072623e+01 2.436303211e+01 1.60 5.159495965e+01 2.938262582e+01 4.447928927e+01 5.159090977e+01 5.158685988e+01 1.377627218e+01 2.505238383e+01 4.682145149e+01 1.415221991e+01 2.284299509e+01 1.62 4.857609315e+01 2.730954590e+01 4.173499167e+01 4.857203666e+01 4.856798016e+01 1.285105581e+01 2.339126243e+01 4.399234375e+01 1.313581969e+01 2.139977293e+01 1.64 4.570895038e+01 2.536441357e+01 3.913816601e+01 4.570488755e+01 4.570082473e+01 1.197444996e+01 2.182379116e+01 4.131173969e+01 1.217898239e+01 2.003129040e+01 1.66 4.298850088e+01 2.354027150e+01 3.668283180e+01 4.298443201e+01 4.298036314e+01 1.114482765e+01 2.034578310e+01 3.877362085e+01 1.127901306e+01 1.873501662e+01 1.68 4.040915857e+01 2.183041640e+01 3.436277522e+01 4.040508394e+01 4.040100931e+01 1.036037548e+01 1.895297404e+01 3.637176536e+01 1.043315119e+01 1.750814670e+01 1.70 3.796504756e+01 2.022841523e+01 3.217171617e+01 3.796096747e+01 3.795688739e+01 9.619182291e+00 1.764111566e+01 3.409992032e+01 9.638633433e+00 1.634773450e+01 1.72 3.565019257e+01 1.872811194e+01 3.010342575e+01 3.564610732e+01 3.564202208e+01 8.919302656e+00 1.640604010e+01 3.195191930e+01 8.892738210e+00 1.525078761e+01 1.74 3.345865157e+01 1.732362797e+01 2.815180638e+01 3.345456148e+01 3.345047139e+01 8.258801123e+00 1.524370308e+01 2.992175908e+01 8.192816510e+00 1.421433347e+01 1.76 3.138460510e+01 1.600935884e+01 2.631094426e+01 3.138051048e+01 3.137641586e+01 7.635782015e+00 1.415021098e+01 2.800364640e+01 7.536312279e+00 1.323546382e+01 1.78 2.942241309e+01 1.477996832e+01 2.457514128e+01 2.941831426e+01 2.941421544e+01 7.048408403e+00 1.312183633e+01 2.619202311e+01 6.920775029e+00 1.231136290e+01 1.80 2.756664813e+01 1.363038121e+01 2.293893237e+01 2.756254543e+01 2.755844272e+01 6.494913222e+00 1.215502479e+01 2.448157631e+01 6.343866738e+00 1.143932383e+01 1.82 2.581211170e+01 1.255577554e+01 2.139709234e+01 2.580800546e+01 2.580389922e+01 5.973604706e+00 1.124639626e+01 2.286723817e+01 5.803364587e+00 1.061675649e+01 1.84 2.415383870e+01 1.155157447e+01 1.994463578e+01 2.414972926e+01 2.414561983e+01 5.482867921e+00 1.039274192e+01 2.134417921e+01 5.297160768e+00 9.841189611e+00 1.86 2.258709405e+01 1.061343836e+01 1.857681214e+01 2.258298177e+01 2.257886949e+01 5.021163669e+00 9.591018799e+00 1.990779772e+01 4.823260298e+00 9.110268779e+00 1.88 2.110736437e+01 9.737256842e+00 1.728909811e+01 2.110324961e+01 2.109913485e+01 4.587025727e+00 8.838343038e+00 1.855370711e+01 4.379777476e+00 8.421751867e+00 1.90 1.971034684e+01 8.919141226e+00 1.607718829e+01 1.970622997e+01 1.970211310e+01 4.179057170e+00 8.131982243e+00 1.727772275e+01 3.964931551e+00 7.773502645e+00 1.92 1.839193681e+01 8.155417051e+00 1.493698528e+01 1.838781819e+01 1.838369958e+01 3.795926254e+00 7.469347658e+00 1.607584896e+01 3.577041942e+00 7.163484301e+00 1.94 1.714821510e+01 7.442616831e+00 1.386458962e+01 1.714409513e+01 1.713997516e+01 3.436362225e+00 6.847986418e+00 1.494426697e+01 3.214523267e+00 6.589753066e+00 1.96 1.597543594e+01 6.777472932e+00 1.285629017e+01 1.597131500e+01 1.596719406e+01 3.099151304e+00 6.265574124e+00 1.387932395e+01 2.875880402e+00 6.050452114e+00 1.98 1.487001571e+01 6.156910552e+00 1.190855495e+01 1.486589420e+01 1.486177270e+01 2.783132968e+00 5.719907876e+00 1.287752340e+01 2.559703649e+00 5.543805899e+00 2.00 1.382852289e+01 5.578040733e+00 1.101802269e+01 1.382440123e+01 1.382027956e+01 2.487196617e+00 5.208899805e+00 1.193551681e+01 2.264664109e+00 5.068115095e+00 2.02 1.284766929e+01 5.038153422e+00 1.018149508e+01 1.284354788e+01 1.283942646e+01 2.210278675e+00 4.730571159e+00 1.105009663e+01 1.989509320e+00 4.621752158e+00 2.04 1.192430244e+01 4.534710508e+00 9.395929753e+00 1.192018171e+01 1.191606097e+01 1.951360078e+00 4.283046872e+00 1.021819031e+01 1.733059134e+00 4.203157511e+00 2.06 1.105539924e+01 4.065338860e+00 8.658433870e+00 1.105127961e+01 1.104715998e+01 1.709464173e+00 3.864550618e+00 9.436855390e+00 1.494201878e+00 3.810836311e+00 2.08 1.023806057e+01 3.627823339e+00 7.966258267e+00 1.023394249e+01 1.022982441e+01 1.483654957e+00 3.473400289e+00 8.703275327e+00 1.271890759e+00 3.443355758e+00 2.10 9.469506904e+00 3.220099794e+00 7.316792107e+00 9.465390822e+00 9.461274740e+00 1.273035612e+00 3.108003814e+00 8.014756065e+00 1.065140510e+00 3.099342834e+00 2.12 8.747074559e+00 2.840248050e+00 6.707557930e+00 8.742960932e+00 8.738847306e+00 1.076747302e+00 2.766853630e+00 7.368723053e+00 8.730242480e-01 2.777482438e+00 2.14 8.068212654e+00 2.486484900e+00 6.136207022e+00 8.064101951e+00 8.059991248e+00 8.939681672e-01 2.448516794e+00 6.762718648e+00 6.946704106e-01 2.476515829e+00 2.16 7.430480471e+00 2.157155048e+00 5.600515026e+00 7.426373167e+00 7.422265863e+00 7.239124677e-01 2.151629861e+00 6.194399748e+00 5.292566891e-01 2.195239282e+00 2.18 6.831545181e+00 1.850712575e+00 5.098377752e+00 6.827441762e+00 6.823338343e+00 5.658298459e-01 1.874896932e+00 5.661535572e+00 3.760015256e-01 1.932502939e+00 2.20 6.269179778e+00 1.565708709e+00 4.627807104e+00 6.265080739e+00 6.260981700e+00 4.190046639e-01 1.617087825e+00 5.162005476e+00 2.341615060e-01 1.687209756e+00 2.22 5.741261140e+00 1.300787253e+00 4.186927091e+00 5.737166985e+00 5.733072831e+00 2.827553745e-01 1.377036298e+00 4.693796748e+00 1.030302479e-01 1.458314517e+00 2.24 5.245768150e+00 1.054680357e+00 3.773969899e+00 5.241679395e+00 5.237590640e+00 1.564339189e-01 1.153638285e+00 4.255002333e+00 -1.806265874e-02 1.244822882e+00 2.26 4.780779779e+00 8.262043241e-01 3.387271969e+00 4.776696947e+00 4.772614116e+00 3.942510861e-02 9.458501153e-01 3.843818445e+00 -1.297526936e-01 1.045790411e+00 2.28 4.344473112e+00 6.142554536e-01 3.025269886e+00 4.340396739e+00 4.336320366e+00 -6.885400892e-02 7.526867148e-01 3.458542041e+00 -2.326414306e-01 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