# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = NbTaTi2 # 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 2024-03-01 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 nan nan 1.08 nan nan 1.10 nan nan 1.12 1.878149090e+02 1.878149090e+02 1.14 1.781809029e+02 1.781809029e+02 1.16 1.689880324e+02 1.689880324e+02 1.18 1.602169003e+02 1.602169003e+02 1.20 1.518489589e+02 1.518489589e+02 1.22 1.438664718e+02 1.438664718e+02 1.24 1.362524781e+02 1.362524781e+02 1.26 1.289907579e+02 1.289907579e+02 1.28 1.220657992e+02 1.220657992e+02 1.30 1.154627667e+02 1.154627667e+02 1.32 1.091674718e+02 1.091674718e+02 1.34 1.031663441e+02 1.031663441e+02 1.36 9.744640404e+01 9.744640404e+01 1.38 9.199523670e+01 9.199523670e+01 1.40 8.680096726e+01 8.680096726e+01 1.42 8.185223702e+01 8.185223702e+01 1.44 7.713818084e+01 7.713818084e+01 1.46 7.264840540e+01 7.264840540e+01 1.48 6.837296864e+01 6.837296864e+01 1.50 6.430235993e+01 6.430235993e+01 1.52 6.042748125e+01 6.042748125e+01 1.54 5.673962917e+01 5.673962917e+01 1.56 5.323047766e+01 5.323047766e+01 1.58 4.989206161e+01 4.989206161e+01 1.60 4.671676117e+01 4.671676117e+01 1.62 4.369728673e+01 4.369728673e+01 1.64 4.082666456e+01 4.082666456e+01 1.66 3.809822314e+01 3.809822314e+01 1.68 3.550558002e+01 3.550558002e+01 1.70 3.304262936e+01 3.304262936e+01 1.72 3.070352992e+01 3.070352992e+01 1.74 2.848269364e+01 2.848269364e+01 1.76 2.637477470e+01 2.637477470e+01 1.78 2.437465909e+01 2.437465909e+01 1.80 2.247745460e+01 2.247745460e+01 1.82 2.067848124e+01 2.067848124e+01 1.84 1.897326217e+01 1.897326217e+01 1.86 1.735751488e+01 1.735751488e+01 1.88 1.582714293e+01 1.582714293e+01 1.90 1.437822785e+01 1.437822785e+01 1.92 1.300702160e+01 1.300702160e+01 1.94 1.170993916e+01 1.170993916e+01 1.96 1.048355164e+01 1.048355164e+01 1.98 9.324579508e+00 9.324579508e+00 2.00 8.229886218e+00 8.229886218e+00 2.02 7.196472094e+00 7.196472094e+00 2.04 6.221468463e+00 6.221468463e+00 2.06 5.302132046e+00 5.302132046e+00 2.08 4.435839602e+00 4.435839602e+00 2.10 3.620082784e+00 3.620082784e+00 2.12 2.852463233e+00 2.852463233e+00 2.14 2.130687874e+00 2.130687874e+00 2.16 1.452564418e+00 1.452564418e+00 2.18 8.159970515e-01 8.159970515e-01 2.20 2.189823156e-01 2.189823156e-01 2.22 -3.403948409e-01 -3.403948409e-01 2.24 -8.639648377e-01 -8.639648377e-01 2.26 -1.353477082e+00 -1.353477082e+00 2.28 -1.810603428e+00 -1.810603428e+00 2.30 -2.236941493e+00 -2.236941493e+00 2.32 -2.634017832e+00 -2.634017832e+00 2.34 -3.003290972e+00 -3.003290972e+00 2.36 -3.346154324e+00 -3.346154324e+00 2.38 -3.663938972e+00 -3.663938972e+00 2.40 -3.957916332e+00 -3.957916332e+00 2.42 -4.229300713e+00 -4.229300713e+00 2.44 -4.479251761e+00 -4.479251761e+00 2.46 -4.708876800e+00 -4.708876800e+00 2.48 -4.919233077e+00 -4.919233077e+00 2.50 -5.111329909e+00 -5.111329909e+00 2.52 -5.286130739e+00 -5.286130739e+00 2.54 -5.444555110e+00 -5.444555110e+00 2.56 -5.587480547e+00 -5.587480547e+00 2.58 -5.715744370e+00 -5.715744370e+00 2.60 -5.830145420e+00 -5.830145420e+00 2.62 -5.931445718e+00 -5.931445718e+00 2.64 -6.020372057e+00 -6.020372057e+00 2.66 -6.097617518e+00 -6.097617518e+00 2.68 -6.163842927e+00 -6.163842927e+00 2.70 -6.219678254e+00 -6.219678254e+00 2.72 -6.265723948e+00 -6.265723948e+00 2.74 -6.302552215e+00 -6.302552215e+00 2.76 -6.330708246e+00 -6.330708246e+00 2.78 -6.350711393e+00 -6.350711393e+00 2.80 -6.363056292e+00 -6.363056292e+00 2.82 -6.368213939e+00 -6.368213939e+00 2.84 -6.366632726e+00 -6.366632726e+00 2.86 -6.358739429e+00 -6.358739429e+00 2.88 -6.344940150e+00 -6.344940150e+00 2.90 -6.325621231e+00 -6.325621231e+00 2.92 -6.301150119e+00 -6.301150119e+00 2.94 -6.271876197e+00 -6.271876197e+00 2.96 -6.238131584e+00 -6.238131584e+00 2.98 -6.200231896e+00 -6.200231896e+00 3.00 -6.158476978e+00 -6.158476978e+00 3.02 -6.113151604e+00 -6.113151604e+00 3.04 -6.064526147e+00 -6.064526147e+00 3.06 -6.012857222e+00 -6.012857222e+00 3.08 -5.958388301e+00 -5.958388301e+00 3.10 -5.901350301e+00 -5.901350301e+00 3.12 -5.841962147e+00 -5.841962147e+00 3.14 -5.780431315e+00 -5.780431315e+00 3.16 -5.716954347e+00 -5.716954347e+00 3.18 -5.651717346e+00 -5.651717346e+00 3.20 -5.584896451e+00 -5.584896451e+00 3.22 -5.516658291e+00 -5.516658291e+00 3.24 -5.447160417e+00 -5.447160417e+00 3.26 -5.376551720e+00 -5.376551720e+00 3.28 -5.304972832e+00 -5.304972832e+00 3.30 -5.232556501e+00 -5.232556501e+00 3.32 -5.159427960e+00 -5.159427960e+00 3.34 -5.085705275e+00 -5.085705275e+00 3.36 -5.011499680e+00 -5.011499680e+00 3.38 -4.936915896e+00 -4.936915896e+00 3.40 -4.862052438e+00 -4.862052438e+00 3.42 -4.787001905e+00 -4.787001905e+00 3.44 -4.711851266e+00 -4.711851266e+00 3.46 -4.636682122e+00 -4.636682122e+00 3.48 -4.561570965e+00 -4.561570965e+00 3.50 -4.486589427e+00 -4.486589427e+00 3.52 -4.411804507e+00 -4.411804507e+00 3.54 -4.337278801e+00 -4.337278801e+00 3.56 -4.263070718e+00 -4.263070718e+00 3.58 -4.189234679e+00 -4.189234679e+00 3.60 -4.115821320e+00 -4.115821320e+00 3.62 -4.042866719e+00 -4.042866719e+00 3.64 -3.968161320e+00 -3.968161320e+00 3.66 -3.881564770e+00 -3.881564770e+00 3.68 -3.798778729e+00 -3.798778729e+00 3.70 -3.729224093e+00 -3.729224093e+00 3.72 -3.660288714e+00 -3.660288714e+00 3.74 -3.592002448e+00 -3.592002448e+00 3.76 -3.524392658e+00 -3.524392658e+00 3.78 -3.457484339e+00 -3.457484339e+00 3.80 -3.391300245e+00 -3.391300245e+00 3.82 -3.325861001e+00 -3.325861001e+00 3.84 -3.261185218e+00 -3.261185218e+00 3.86 -3.197289594e+00 -3.197289594e+00 3.88 -3.134189023e+00 -3.134189023e+00 3.90 -3.071896688e+00 -3.071896688e+00 3.92 -3.010424155e+00 -3.010424155e+00 3.94 -2.949781459e+00 -2.949781459e+00 3.96 -2.889977196e+00 -2.889977196e+00 3.98 -2.831018595e+00 -2.831018595e+00 4.00 -2.772911603e+00 -2.772911603e+00 4.02 -2.715660955e+00 -2.715660955e+00 4.04 -2.659270243e+00 -2.659270243e+00 4.06 -2.603741986e+00 -2.603741986e+00 4.08 -2.549077696e+00 -2.549077696e+00 4.10 -2.495277931e+00 -2.495277931e+00 4.12 -2.442342364e+00 -2.442342364e+00 4.14 -2.390269830e+00 -2.390269830e+00 4.16 -2.339058381e+00 -2.339058381e+00 4.18 -2.288705341e+00 -2.288705341e+00 4.20 -2.239207348e+00 -2.239207348e+00 4.22 -2.190560402e+00 -2.190560402e+00 4.24 -2.142759909e+00 -2.142759909e+00 4.26 -2.095800723e+00 -2.095800723e+00 4.28 -2.049677182e+00 -2.049677182e+00 4.30 -2.004383150e+00 -2.004383150e+00 4.32 -1.959912050e+00 -1.959912050e+00 4.34 -1.916256898e+00 -1.916256898e+00 4.36 -1.873410334e+00 -1.873410334e+00 4.38 -1.831364656e+00 -1.831364656e+00 4.40 -1.790111846e+00 -1.790111846e+00 4.42 -1.749643596e+00 -1.749643596e+00 4.44 -1.709951341e+00 -1.709951341e+00 4.46 -1.671026275e+00 -1.671026275e+00 4.48 -1.632859380e+00 -1.632859380e+00 4.50 -1.595441446e+00 -1.595441446e+00 4.52 -1.558763094e+00 -1.558763094e+00 4.54 -1.522814792e+00 -1.522814792e+00 4.56 -1.487586877e+00 -1.487586877e+00 4.58 -1.453069575e+00 -1.453069575e+00 4.60 -1.419253009e+00 -1.419253009e+00 4.62 -1.386127226e+00 -1.386127226e+00 4.64 -1.353682202e+00 -1.353682202e+00 4.66 -1.321907862e+00 -1.321907862e+00 4.68 -1.290794093e+00 -1.290794093e+00 4.70 -1.260330754e+00 -1.260330754e+00 4.72 -1.230507687e+00 -1.230507687e+00 4.74 -1.201314733e+00 -1.201314733e+00 4.76 -1.172741737e+00 -1.172741737e+00 4.78 -1.144778561e+00 -1.144778561e+00 4.80 -1.117415089e+00 -1.117415089e+00 4.82 -1.090641242e+00 -1.090641242e+00 4.84 -1.064446981e+00 -1.064446981e+00 4.86 -1.038822314e+00 -1.038822314e+00 4.88 -1.013757306e+00 -1.013757306e+00 4.90 -9.892420828e-01 -9.892420828e-01 4.92 -9.652668396e-01 -9.652668396e-01 4.94 -9.418218435e-01 -9.418218435e-01 4.96 -9.188974402e-01 -9.188974402e-01 4.98 -8.964840589e-01 -8.964840589e-01 5.00 -8.745722157e-01 -8.745722157e-01 5.02 -8.531525184e-01 -8.531525184e-01 5.04 -8.322156695e-01 -8.322156695e-01 5.06 -8.117524702e-01 -8.117524702e-01 5.08 -7.917538227e-01 -7.917538227e-01 5.10 -7.722107332e-01 -7.722107332e-01 5.12 -7.530684313e-01 -7.530684313e-01 5.14 -7.312012911e-01 -7.312012911e-01 5.16 -6.925216812e-01 -6.925216812e-01 5.18 -6.179954928e-01 -6.179954928e-01 5.20 -5.563067182e-01 -5.563067182e-01 5.22 -5.408658806e-01 -5.408658806e-01 5.24 -5.257601878e-01 -5.257601878e-01 5.26 -5.109839792e-01 -5.109839792e-01 5.28 -4.965317160e-01 -4.965317160e-01 5.30 -4.823979834e-01 -4.823979834e-01 5.32 -4.685774907e-01 -4.685774907e-01 5.34 -4.550650723e-01 -4.550650723e-01 5.36 -4.418556874e-01 -4.418556874e-01 5.38 -4.289444201e-01 -4.289444201e-01 5.40 -4.163264780e-01 -4.163264780e-01 5.42 -4.039971915e-01 -4.039971915e-01 5.44 -3.919520114e-01 -3.919520114e-01 5.46 -3.801865075e-01 -3.801865075e-01 5.48 -3.686963648e-01 -3.686963648e-01 5.50 -3.574773805e-01 -3.574773805e-01 5.52 -3.465254605e-01 -3.465254605e-01 5.54 -3.358366138e-01 -3.358366138e-01 5.56 -3.254069483e-01 -3.254069483e-01 5.58 -3.152326647e-01 -3.152326647e-01 5.60 -3.053100500e-01 -3.053100500e-01 5.62 -2.956354711e-01 -2.956354711e-01 5.64 -2.862053670e-01 -2.862053670e-01 5.66 -2.770162413e-01 -2.770162413e-01 5.68 -2.680646534e-01 -2.680646534e-01 5.70 -2.593472104e-01 -2.593472104e-01 5.72 -2.508605574e-01 -2.508605574e-01 5.74 -2.426013690e-01 -2.426013690e-01 5.76 -2.345663393e-01 -2.345663393e-01 5.78 -2.267521725e-01 -2.267521725e-01 5.80 -2.191555738e-01 -2.191555738e-01 5.82 -2.117732402e-01 -2.117732402e-01 5.84 -2.046018509e-01 -2.046018509e-01 5.86 -1.976380597e-01 -1.976380597e-01 5.88 -1.908784863e-01 -1.908784863e-01 5.90 -1.843197092e-01 -1.843197092e-01 5.92 -1.778271842e-01 -1.778271842e-01 5.94 -1.697346953e-01 -1.697346953e-01 5.96 -1.533842564e-01 -1.533842564e-01 5.98 -1.033561981e-01 -1.033561981e-01 6.00 -2.872001970e-22 -2.872285375e-22