# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = Mo2UXe # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 3.796627375e+03 3.796627375e+03 1.08 3.515199092e+03 3.515199092e+03 1.10 3.235601946e+03 3.235601946e+03 1.12 2.957636484e+03 2.957636484e+03 1.14 2.681235275e+03 2.681235275e+03 1.16 2.403401752e+03 2.403401752e+03 1.18 2.133723960e+03 2.133723960e+03 1.20 1.950468737e+03 1.950468737e+03 1.22 1.802713176e+03 1.802713176e+03 1.24 1.679086518e+03 1.679086518e+03 1.26 1.573111401e+03 1.573111401e+03 1.28 1.481901945e+03 1.481901945e+03 1.30 1.402557446e+03 1.402557446e+03 1.32 1.332397396e+03 1.332397396e+03 1.34 1.269605221e+03 1.269605221e+03 1.36 1.212821827e+03 1.212821827e+03 1.38 1.160952375e+03 1.160952375e+03 1.40 1.113078124e+03 1.113078124e+03 1.42 1.068367757e+03 1.068367757e+03 1.44 1.025610662e+03 1.025610662e+03 1.46 9.839228826e+02 9.839228826e+02 1.48 9.430429757e+02 9.430429757e+02 1.50 9.029096381e+02 9.029096381e+02 1.52 8.634000883e+02 8.634000883e+02 1.54 8.244594100e+02 8.244594100e+02 1.56 7.858604596e+02 7.858604596e+02 1.58 7.474166881e+02 7.474166881e+02 1.60 7.090277262e+02 7.090277262e+02 1.62 6.707239522e+02 6.707239522e+02 1.64 6.325978433e+02 6.325978433e+02 1.66 5.947071842e+02 5.947071842e+02 1.68 5.570464137e+02 5.570464137e+02 1.70 5.198534469e+02 5.198534469e+02 1.72 4.795282969e+02 4.795282969e+02 1.74 4.473253239e+02 4.473253239e+02 1.76 4.181458736e+02 4.181458736e+02 1.78 3.916304398e+02 3.916304398e+02 1.80 3.675144113e+02 3.675144113e+02 1.82 3.455903569e+02 3.455903569e+02 1.84 3.255487502e+02 3.255487502e+02 1.86 3.070481265e+02 3.070481265e+02 1.88 2.897533690e+02 2.897533690e+02 1.90 2.733329026e+02 2.733329026e+02 1.92 2.574656003e+02 2.574656003e+02 1.94 2.418591467e+02 2.418591467e+02 1.96 2.264053029e+02 2.264053029e+02 1.98 2.110680719e+02 2.110680719e+02 2.00 1.958039739e+02 1.958039739e+02 2.02 1.805794560e+02 1.805794560e+02 2.04 1.654201181e+02 1.654201181e+02 2.06 1.503457708e+02 1.503457708e+02 2.08 1.353732895e+02 1.353732895e+02 2.10 1.204057463e+02 1.204057463e+02 2.12 1.055826713e+02 1.055826713e+02 2.14 9.084358830e+01 9.084358830e+01 2.16 7.617291103e+01 7.617291103e+01 2.18 6.152341477e+01 6.152341477e+01 2.20 4.723895311e+01 4.723895311e+01 2.22 3.178741544e+01 3.178741544e+01 2.24 2.230154716e+01 2.230154716e+01 2.26 1.545961419e+01 1.545961419e+01 2.28 1.080857943e+01 1.080857943e+01 2.30 7.880851767e+00 7.880851767e+00 2.32 6.207852024e+00 6.207852024e+00 2.34 5.315749997e+00 5.315749997e+00 2.36 4.729088998e+00 4.729088998e+00 2.38 4.180877249e+00 4.180877249e+00 2.40 3.644118206e+00 3.644118206e+00 2.42 3.088708866e+00 3.088708866e+00 2.44 2.558913444e+00 2.558913444e+00 2.46 2.062562678e+00 2.062562678e+00 2.48 1.595649656e+00 1.595649656e+00 2.50 1.147436206e+00 1.147436206e+00 2.52 7.202059091e-01 7.202059091e-01 2.54 3.185097429e-01 3.185097429e-01 2.56 -5.422659497e-02 -5.422659497e-02 2.58 -3.957931870e-01 -3.957931870e-01 2.60 -7.045058283e-01 -7.045058283e-01 2.62 -9.784922872e-01 -9.784922872e-01 2.64 -1.217121904e+00 -1.217121904e+00 2.66 -1.421859812e+00 -1.421859812e+00 2.68 -1.594825925e+00 -1.594825925e+00 2.70 -1.738956800e+00 -1.738956800e+00 2.72 -1.857712590e+00 -1.857712590e+00 2.74 -1.953983440e+00 -1.953983440e+00 2.76 -2.030150243e+00 -2.030150243e+00 2.78 -2.088022369e+00 -2.088022369e+00 2.80 -2.129167798e+00 -2.129167798e+00 2.82 -2.154596396e+00 -2.154596396e+00 2.84 -2.164263876e+00 -2.164263876e+00 2.86 -2.158870112e+00 -2.158870112e+00 2.88 -2.140414750e+00 -2.140414750e+00 2.90 -2.112050003e+00 -2.112050003e+00 2.92 -2.076995080e+00 -2.076995080e+00 2.94 -2.039015049e+00 -2.039015049e+00 2.96 -2.002115510e+00 -2.002115510e+00 2.98 -1.970024458e+00 -1.970024458e+00 3.00 -1.945690492e+00 -1.945690492e+00 3.02 -1.931769993e+00 -1.931769993e+00 3.04 -1.928262616e+00 -1.928262616e+00 3.06 -1.931344352e+00 -1.931344352e+00 3.08 -1.936654806e+00 -1.936654806e+00 3.10 -1.939854983e+00 -1.939854983e+00 3.12 -1.938735664e+00 -1.938735664e+00 3.14 -1.931192584e+00 -1.931192584e+00 3.16 -1.915782612e+00 -1.915782612e+00 3.18 -1.892120580e+00 -1.892120580e+00 3.20 -1.860222288e+00 -1.860222288e+00 3.22 -1.820674267e+00 -1.820674267e+00 3.24 -1.774858529e+00 -1.774858529e+00 3.26 -1.725407175e+00 -1.725407175e+00 3.28 -1.672796172e+00 -1.672796172e+00 3.30 -1.617002771e+00 -1.617002771e+00 3.32 -1.558480573e+00 -1.558480573e+00 3.34 -1.497771943e+00 -1.497771943e+00 3.36 -1.435583519e+00 -1.435583519e+00 3.38 -1.372805225e+00 -1.372805225e+00 3.40 -1.310365596e+00 -1.310365596e+00 3.42 -1.249179943e+00 -1.249179943e+00 3.44 -1.190159011e+00 -1.190159011e+00 3.46 -1.134545203e+00 -1.134545203e+00 3.48 -1.083718554e+00 -1.083718554e+00 3.50 -1.039126512e+00 -1.039126512e+00 3.52 -1.002267843e+00 -1.002267843e+00 3.54 -9.742494055e-01 -9.742494055e-01 3.56 -9.545701981e-01 -9.545701981e-01 3.58 -9.416633927e-01 -9.416633927e-01 3.60 -9.340082819e-01 -9.340082819e-01 3.62 -9.302171419e-01 -9.302171419e-01 3.64 -9.289715479e-01 -9.289715479e-01 3.66 -9.286986868e-01 -9.286986868e-01 3.68 -9.274582024e-01 -9.274582024e-01 3.70 -9.240426466e-01 -9.240426466e-01 3.72 -9.177708647e-01 -9.177708647e-01 3.74 -9.090230221e-01 -9.090230221e-01 3.76 -8.986828111e-01 -8.986828111e-01 3.78 -8.879085067e-01 -8.879085067e-01 3.80 -8.781613570e-01 -8.781613570e-01 3.82 -8.704531565e-01 -8.704531565e-01 3.84 -8.650134144e-01 -8.650134144e-01 3.86 -8.621510581e-01 -8.621510581e-01 3.88 -8.615903952e-01 -8.615903952e-01 3.90 -8.626968166e-01 -8.626968166e-01 3.92 -8.645794933e-01 -8.645794933e-01 3.94 -8.662115431e-01 -8.662115431e-01 3.96 -8.665839194e-01 -8.665839194e-01 3.98 -8.646913960e-01 -8.646913960e-01 4.00 -8.595794882e-01 -8.595794882e-01 4.02 -8.503548776e-01 -8.503548776e-01 4.04 -8.360440560e-01 -8.360440560e-01 4.06 -8.155829633e-01 -8.155829633e-01 4.08 -7.881708229e-01 -7.881708229e-01 4.10 -7.543289624e-01 -7.543289624e-01 4.12 -7.149191398e-01 -7.149191398e-01 4.14 -6.705551312e-01 -6.705551312e-01 4.16 -6.215341843e-01 -6.215341843e-01 4.18 -5.681056166e-01 -5.681056166e-01 4.20 -5.106701536e-01 -5.106701536e-01 4.22 -4.499788872e-01 -4.499788872e-01 4.24 -3.872981509e-01 -3.872981509e-01 4.26 -3.244939708e-01 -3.244939708e-01 4.28 -2.638077399e-01 -2.638077399e-01 4.30 -2.068975940e-01 -2.068975940e-01 4.32 -1.545965642e-01 -1.545965642e-01 4.34 -1.074621484e-01 -1.074621484e-01 4.36 -6.611151566e-02 -6.611151566e-02 4.38 -3.099812730e-02 -3.099812730e-02 4.40 -2.118572296e-03 -2.118572296e-03 4.42 2.083462600e-02 2.083462600e-02 4.44 3.833770835e-02 3.833770835e-02 4.46 5.095547695e-02 5.095547695e-02 4.48 5.934139379e-02 5.934139379e-02 4.50 6.413502071e-02 6.413502071e-02 4.52 6.622387966e-02 6.622387966e-02 4.54 6.665419387e-02 6.665419387e-02 4.56 6.646897746e-02 6.646897746e-02 4.58 6.673385456e-02 6.673385456e-02 4.60 6.853805799e-02 6.853805799e-02 4.62 7.296934813e-02 7.296934813e-02 4.64 8.103508461e-02 8.103508461e-02 4.66 9.320166165e-02 9.320166165e-02 4.68 1.095609611e-01 1.095609611e-01 4.70 1.301063981e-01 1.301063981e-01 4.72 1.545690585e-01 1.545690585e-01 4.74 1.817972800e-01 1.817972800e-01 4.76 2.104053404e-01 2.104053404e-01 4.78 2.390275021e-01 2.390275021e-01 4.80 2.663484846e-01 2.663484846e-01 4.82 2.911503234e-01 2.911503234e-01 4.84 3.124930212e-01 3.124930212e-01 4.86 3.297628292e-01 3.297628292e-01 4.88 3.425524657e-01 3.425524657e-01 4.90 3.506806129e-01 3.506806129e-01 4.92 3.542060706e-01 3.542060706e-01 4.94 3.535504730e-01 3.535504730e-01 4.96 3.495063817e-01 3.495063817e-01 4.98 3.429301906e-01 3.429301906e-01 5.00 3.346713269e-01 3.346713269e-01 5.02 3.257373264e-01 3.257373264e-01 5.04 3.173065238e-01 3.173065238e-01 5.06 3.100735696e-01 3.100735696e-01 5.08 3.042365636e-01 3.042365636e-01 5.10 2.996160213e-01 2.996160213e-01 5.12 2.957980148e-01 2.957980148e-01 5.14 2.922764112e-01 2.922764112e-01 5.16 2.885773829e-01 2.885773829e-01 5.18 2.843485938e-01 2.843485938e-01 5.20 2.794175703e-01 2.794175703e-01 5.22 2.738182267e-01 2.738182267e-01 5.24 2.677195972e-01 2.677195972e-01 5.26 2.613507936e-01 2.613507936e-01 5.28 2.549666713e-01 2.549666713e-01 5.30 2.488309459e-01 2.488309459e-01 5.32 2.432044893e-01 2.432044893e-01 5.34 2.383344309e-01 2.383344309e-01 5.36 2.344397950e-01 2.344397950e-01 5.38 2.314200703e-01 2.314200703e-01 5.40 2.285825511e-01 2.285825511e-01 5.42 2.259191315e-01 2.259191315e-01 5.44 2.234764842e-01 2.234764842e-01 5.46 2.213057967e-01 2.213057967e-01 5.48 2.194586313e-01 2.194586313e-01 5.50 2.179822878e-01 2.179822878e-01 5.52 2.169138381e-01 2.169138381e-01 5.54 2.162731649e-01 2.162731649e-01 5.56 2.160552307e-01 2.160552307e-01 5.58 2.161995024e-01 2.161995024e-01 5.60 2.165641836e-01 2.165641836e-01 5.62 2.169692592e-01 2.169692592e-01 5.64 2.172015746e-01 2.172015746e-01 5.66 2.170157360e-01 2.170157360e-01 5.68 2.161360817e-01 2.161360817e-01 5.70 2.142594800e-01 2.142594800e-01 5.72 2.110601990e-01 2.110601990e-01 5.74 2.061956031e-01 2.061956031e-01 5.76 1.993145964e-01 1.993145964e-01 5.78 1.900757914e-01 1.900757914e-01 5.80 1.783313183e-01 1.783313183e-01 5.82 1.642085424e-01 1.642085424e-01 5.84 1.480122785e-01 1.480122785e-01 5.86 1.301972992e-01 1.301972992e-01 5.88 1.113326004e-01 1.113326004e-01 5.90 9.205968194e-02 9.205968194e-02 5.92 7.305018074e-02 7.305018074e-02 5.94 5.496850465e-02 5.496850465e-02 5.96 3.844368098e-02 3.844368098e-02 5.98 2.405359613e-02 2.405359613e-02 6.00 1.224077561e-02 1.224077561e-02