# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = AlMg # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 1.418669136e+02 1.418669136e+02 nan nan 0.90 nan nan nan nan 1.312131415e+02 1.312131415e+02 nan nan 0.92 nan nan nan nan 1.214764914e+02 1.214764914e+02 nan nan 0.94 nan nan nan nan 1.125655313e+02 1.125655313e+02 nan nan 0.96 nan nan nan nan 1.043993245e+02 1.043993245e+02 nan nan 0.98 nan nan nan nan 9.690609330e+01 9.690609330e+01 nan nan 1.00 nan nan nan nan 9.002204757e+01 9.002204757e+01 nan nan 1.02 nan nan nan nan 8.369037206e+01 8.369037206e+01 nan nan 1.04 1.308000057e+02 1.308000057e+02 nan nan 7.786035341e+01 7.786035341e+01 nan nan 1.06 1.217250983e+02 1.217250983e+02 nan nan 7.248662825e+01 7.248662825e+01 nan nan 1.08 1.133443858e+02 1.133443858e+02 nan nan 6.752853489e+01 6.752853489e+01 nan nan 1.10 1.056009450e+02 1.056009450e+02 nan nan 6.294955391e+01 6.294955391e+01 nan nan 1.12 9.844153045e+01 9.844153045e+01 1.833214124e+02 1.833214124e+02 5.871682478e+01 5.871682478e+01 nan nan 1.14 9.181755974e+01 9.181755974e+01 1.719846895e+02 1.719846895e+02 5.480072692e+01 5.480072692e+01 1.913975658e+02 1.913975658e+02 1.16 8.568477521e+01 8.568477521e+01 1.613434007e+02 1.613434007e+02 5.117451566e+01 5.117451566e+01 1.801847596e+02 1.801847596e+02 1.18 8.000289346e+01 8.000289346e+01 1.513505076e+02 1.513505076e+02 4.781400518e+01 4.781400518e+01 1.696681720e+02 1.696681720e+02 1.20 7.473525849e+01 7.473525849e+01 1.419648704e+02 1.419648704e+02 4.469729151e+01 4.469729151e+01 1.597849181e+02 1.597849181e+02 1.22 6.984850908e+01 6.984850908e+01 1.331498760e+02 1.331498760e+02 4.180450991e+01 4.180450991e+01 1.504825944e+02 1.504825944e+02 1.24 6.531218416e+01 6.531218416e+01 1.248722912e+02 1.248722912e+02 3.911756671e+01 3.911756671e+01 1.417169860e+02 1.417169860e+02 1.26 6.101130630e+01 6.101130630e+01 1.169853175e+02 1.169853175e+02 3.656186607e+01 3.656186607e+01 1.333341466e+02 1.333341466e+02 1.28 5.676758249e+01 5.676758249e+01 1.092566434e+02 1.092566434e+02 3.402045338e+01 3.402045338e+01 1.250976227e+02 1.250976227e+02 1.30 5.263634314e+01 5.263634314e+01 1.017704501e+02 1.017704501e+02 3.153198665e+01 3.153198665e+01 1.170835845e+02 1.170835845e+02 1.32 4.866349097e+01 4.866349097e+01 9.460264336e+01 9.460264336e+01 2.912871298e+01 2.912871298e+01 1.093561738e+02 1.093561738e+02 1.34 4.487989017e+01 4.487989017e+01 8.779138194e+01 8.779138194e+01 2.683273095e+01 2.683273095e+01 1.019595993e+02 1.019595993e+02 1.36 4.130466289e+01 4.130466289e+01 8.135779022e+01 8.135779022e+01 2.465819567e+01 2.465819567e+01 9.492223333e+01 9.492223333e+01 1.38 3.794786688e+01 3.794786688e+01 7.531052919e+01 7.531052919e+01 2.261311545e+01 2.261311545e+01 8.825998211e+01 8.825998211e+01 1.40 3.481265977e+01 3.481265977e+01 6.964892533e+01 6.964892533e+01 2.070080472e+01 2.070080472e+01 8.197904531e+01 8.197904531e+01 1.42 3.189704057e+01 3.189704057e+01 6.436545692e+01 6.436545692e+01 1.892105347e+01 1.892105347e+01 7.607817186e+01 7.607817186e+01 1.44 2.919524331e+01 2.919524331e+01 5.944771826e+01 5.944771826e+01 1.727106346e+01 1.727106346e+01 7.055223390e+01 7.055223390e+01 1.46 2.669884453e+01 2.669884453e+01 5.487996054e+01 5.487996054e+01 1.574619278e+01 1.574619278e+01 6.539902141e+01 6.539902141e+01 1.48 2.439763619e+01 2.439763619e+01 5.064429060e+01 5.064429060e+01 1.434054350e+01 1.434054350e+01 6.060321452e+01 6.060321452e+01 1.50 2.228030851e+01 2.228030851e+01 4.672159357e+01 4.672159357e+01 1.304742098e+01 1.304742098e+01 5.614595254e+01 5.614595254e+01 1.52 2.033497709e+01 2.033497709e+01 4.309223409e+01 4.309223409e+01 1.185968881e+01 1.185968881e+01 5.200736417e+01 5.200736417e+01 1.54 1.854958386e+01 1.854958386e+01 3.973658026e+01 3.973658026e+01 1.077003920e+01 1.077003920e+01 4.816724249e+01 4.816724249e+01 1.56 1.691219617e+01 1.691219617e+01 3.663538686e+01 3.663538686e+01 9.771195078e+00 9.771195078e+00 4.460554108e+01 4.460554108e+01 1.58 1.541122417e+01 1.541122417e+01 3.377006724e+01 3.377006724e+01 8.856057725e+00 8.856057725e+00 4.130273203e+01 4.130273203e+01 1.60 1.403557336e+01 1.403557336e+01 3.112287820e+01 3.112287820e+01 8.017810831e+00 8.017810831e+00 3.824005540e+01 3.824005540e+01 1.62 1.277474418e+01 1.277474418e+01 2.867703709e+01 2.867703709e+01 7.249990413e+00 7.249990413e+00 3.539968390e+01 3.539968390e+01 1.64 1.161888662e+01 1.161888662e+01 2.641678709e+01 2.641678709e+01 6.546527988e+00 6.546527988e+00 3.276482192e+01 3.276482192e+01 1.66 1.055882851e+01 1.055882851e+01 2.432742319e+01 2.432742319e+01 5.901773189e+00 5.901773189e+00 3.031975471e+01 3.031975471e+01 1.68 9.586084178e+00 9.586084178e+00 2.239528908e+01 2.239528908e+01 5.310500806e+00 5.310500806e+00 2.804985999e+01 2.804985999e+01 1.70 8.692845855e+00 8.692845855e+00 2.060775284e+01 2.060775284e+01 4.767906266e+00 4.767906266e+00 2.594159168e+01 2.594159168e+01 1.72 7.871962549e+00 7.871962549e+00 1.895316799e+01 1.895316799e+01 4.269592754e+00 4.269592754e+00 2.398244434e+01 2.398244434e+01 1.74 7.116910203e+00 7.116910203e+00 1.742082446e+01 1.742082446e+01 3.811552535e+00 3.811552535e+00 2.216090476e+01 2.216090476e+01 1.76 6.421756077e+00 6.421756077e+00 1.600089375e+01 1.600089375e+01 3.390144479e+00 3.390144478e+00 2.046639523e+01 2.046639523e+01 1.78 5.781119717e+00 5.781119717e+00 1.468437052e+01 1.468437052e+01 3.002069354e+00 3.002069354e+00 1.888921198e+01 1.888921198e+01 1.80 5.190132293e+00 5.190132293e+00 1.346301346e+01 1.346301346e+01 2.644344077e+00 2.644344077e+00 1.742046185e+01 1.742046185e+01 1.82 4.644395681e+00 4.644395681e+00 1.232928743e+01 1.232928743e+01 2.314275770e+00 2.314275770e+00 1.605199899e+01 1.605199899e+01 1.84 4.139942271e+00 4.139942271e+00 1.127630683e+01 1.127630683e+01 2.009436371e+00 2.009436371e+00 1.477636329e+01 1.477636329e+01 1.86 3.673196256e+00 3.673196256e+00 1.029778154e+01 1.029778154e+01 1.727638215e+00 1.727638215e+00 1.358672144e+01 1.358672144e+01 1.88 3.240936250e+00 3.240936250e+00 9.387965913e+00 9.387965913e+00 1.466910929e+00 1.466910929e+00 1.247681151e+01 1.247681151e+01 1.90 2.840258039e+00 2.840258039e+00 8.541611103e+00 8.541611103e+00 1.225479826e+00 1.225479826e+00 1.144089122e+01 1.144089122e+01 1.92 2.468541309e+00 2.468541309e+00 7.753920888e+00 7.753920888e+00 1.001745910e+00 1.001745910e+00 1.047369023e+01 1.047369023e+01 1.94 2.123420341e+00 2.123420341e+00 7.020510954e+00 7.020510954e+00 7.942675456e-01 7.942675456e-01 9.570366415e+00 9.570366415e+00 1.96 1.802757377e+00 1.802757377e+00 6.337371578e+00 6.337371578e+00 6.017437576e-01 6.017437576e-01 8.726466010e+00 8.726466010e+00 1.98 1.504618522e+00 1.504618522e+00 5.700831007e+00 5.700831007e+00 4.229991404e-01 4.229991404e-01 7.937887277e+00 7.937887277e+00 2.00 1.227252047e+00 1.227252047e+00 5.107515939e+00 5.107515939e+00 2.569702780e-01 2.569702780e-01 7.200847990e+00 7.200847990e+00 2.02 9.690689660e-01 9.690689660e-01 4.554321291e+00 4.554321291e+00 1.026935963e-01 1.026935963e-01 6.511856343e+00 6.511856343e+00 2.04 7.286267242e-01 7.286267242e-01 4.038386326e+00 4.038386326e+00 -4.070548863e-02 -4.070548863e-02 5.867684807e+00 5.867684807e+00 2.06 5.046210209e-01 5.046210209e-01 3.557072996e+00 3.557072996e+00 -1.740223716e-01 -1.740223716e-01 5.265346412e+00 5.265346412e+00 2.08 2.958659630e-01 2.958659630e-01 3.107947265e+00 3.107947265e+00 -2.979815961e-01 -2.979815961e-01 4.702074253e+00 4.702074253e+00 2.10 1.012772756e-01 1.012772756e-01 2.688762332e+00 2.688762332e+00 -4.132442239e-01 -4.132442239e-01 4.175303164e+00 4.175303164e+00 2.12 -8.013801634e-02 -8.013801634e-02 2.297443380e+00 2.297443380e+00 -5.204144417e-01 -5.204144417e-01 3.682653194e+00 3.682653194e+00 2.14 -2.492906444e-01 -2.492906444e-01 1.932073848e+00 1.932073848e+00 -6.200453672e-01 -6.200453672e-01 3.221915454e+00 3.221915454e+00 2.16 -4.070170697e-01 -4.070170697e-01 1.590883107e+00 1.590883107e+00 -7.126441462e-01 -7.126441462e-01 2.791038468e+00 2.791038468e+00 2.18 -5.540864971e-01 -5.540864971e-01 1.272235312e+00 1.272235312e+00 -7.986764229e-01 -7.986764229e-01 2.388115680e+00 2.388115680e+00 2.20 -6.912070492e-01 -6.912070492e-01 9.746193482e-01 9.746193482e-01 -8.785702605e-01 -8.785702605e-01 2.011373565e+00 2.011373565e+00 2.22 -8.190312011e-01 -8.190312011e-01 6.966396798e-01 6.966396798e-01 -9.527195813e-01 -9.527195813e-01 1.659157804e+00 1.659157804e+00 2.24 -9.381605744e-01 -9.381605744e-01 4.370080413e-01 4.370080413e-01 -1.021487188e+00 -1.021487188e+00 1.329923444e+00 1.329923444e+00 2.26 -1.049150171e+00 -1.049150171e+00 1.945358289e-01 1.945358289e-01 -1.085207425e+00 -1.085207425e+00 1.022227691e+00 1.022227691e+00 2.28 -1.152512121e+00 -1.152512121e+00 -3.187287469e-02 -3.187287469e-02 -1.144188517e+00 -1.144188517e+00 7.347234444e-01 7.347234444e-01 2.30 -1.248719020e+00 -1.248719020e+00 -2.432289054e-01 -2.432289054e-01 -1.198714653e+00 -1.198714653e+00 4.661534539e-01 4.661534539e-01 2.32 -1.338206893e+00 -1.338206893e+00 -4.404674926e-01 -4.404674926e-01 -1.249047822e+00 -1.249047822e+00 2.153449968e-01 2.153449968e-01 2.34 -1.421377859e+00 -1.421377859e+00 -6.244548223e-01 -6.244548223e-01 -1.295429461e+00 -1.295429461e+00 -1.879500937e-02 -1.879500937e-02 2.36 -1.498602528e+00 -1.498602528e+00 -7.959929307e-01 -7.959929307e-01 -1.338081926e+00 -1.338081926e+00 -2.372845199e-01 -2.372845199e-01 2.38 -1.570222164e+00 -1.570222164e+00 -9.558241627e-01 -9.558241627e-01 -1.377209823e+00 -1.377209823e+00 -4.410705591e-01 -4.410705591e-01 2.40 -1.636550658e+00 -1.636550658e+00 -1.104635245e+00 -1.104635245e+00 -1.413001212e+00 -1.413001212e+00 -6.310331475e-01 -6.310331475e-01 2.42 -1.697876333e+00 -1.697876333e+00 -1.243061040e+00 -1.243061040e+00 -1.445628708e+00 -1.445628708e+00 -8.079889978e-01 -8.079889978e-01 2.44 -1.754463609e+00 -1.754463609e+00 -1.371687998e+00 -1.371687998e+00 -1.475250492e+00 -1.475250492e+00 -9.726950116e-01 -9.726950116e-01 2.46 -1.806554540e+00 -1.806554540e+00 -1.491057375e+00 -1.491057375e+00 -1.502011247e+00 -1.502011247e+00 -1.125851603e+00 -1.125851603e+00 2.48 -1.854370251e+00 -1.854370251e+00 -1.601668207e+00 -1.601668207e+00 -1.526043029e+00 -1.526043029e+00 -1.268105870e+00 -1.268105870e+00 2.50 -1.898112812e+00 -1.898112812e+00 -1.703976989e+00 -1.703976989e+00 -1.547466431e+00 -1.547466431e+00 -1.400055327e+00 -1.400055327e+00 2.52 -1.937971507e+00 -1.937971507e+00 -1.798396682e+00 -1.798396682e+00 -1.566394694e+00 -1.566394694e+00 -1.522257498e+00 -1.522257498e+00 2.54 -1.974128101e+00 -1.974128101e+00 -1.885318320e+00 -1.885318320e+00 -1.582937136e+00 -1.582937136e+00 -1.635238155e+00 -1.635238155e+00 2.56 -2.006757461e+00 -2.006757461e+00 -1.965116490e+00 -1.965116490e+00 -1.597199508e+00 -1.597199508e+00 -1.739494200e+00 -1.739494200e+00 2.58 -2.036027780e+00 -2.036027780e+00 -2.038149949e+00 -2.038149949e+00 -1.609284084e+00 -1.609284084e+00 -1.835496776e+00 -1.835496776e+00 2.60 -2.062100789e+00 -2.062100789e+00 -2.104762218e+00 -2.104762218e+00 -1.619289741e+00 -1.619289741e+00 -1.923692974e+00 -1.923692974e+00 2.62 -2.085131973e+00 -2.085131973e+00 -2.165282158e+00 -2.165282158e+00 -1.627311940e+00 -1.627311940e+00 -2.004507111e+00 -2.004507111e+00 2.64 -2.105270771e+00 -2.105270771e+00 -2.220024531e+00 -2.220024531e+00 -1.633443028e+00 -1.633443028e+00 -2.078341935e+00 -2.078341935e+00 2.66 -2.122660776e+00 -2.122660776e+00 -2.269290535e+00 -2.269290535e+00 -1.637772152e+00 -1.637772152e+00 -2.145579762e+00 -2.145579762e+00 2.68 -2.137439937e+00 -2.137439937e+00 -2.313368328e+00 -2.313368328e+00 -1.640385389e+00 -1.640385389e+00 -2.206583550e+00 -2.206583550e+00 2.70 -2.149740741e+00 -2.149740741e+00 -2.352533529e+00 -2.352533529e+00 -1.641365828e+00 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