# 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 = NbV2Zr # 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 1.642469608e+02 1.642469608e+02 1.14 1.558790872e+02 1.558790872e+02 1.16 1.478850577e+02 1.478850577e+02 1.18 1.402490988e+02 1.402490988e+02 1.20 1.329560904e+02 1.329560904e+02 1.22 1.259915375e+02 1.259915375e+02 1.24 1.193415451e+02 1.193415451e+02 1.26 1.129927924e+02 1.129927924e+02 1.28 1.069325096e+02 1.069325096e+02 1.30 1.011484546e+02 1.011484546e+02 1.32 9.562889099e+01 9.562889099e+01 1.34 9.036256761e+01 9.036256761e+01 1.36 8.533869799e+01 8.533869799e+01 1.38 8.054694138e+01 8.054694138e+01 1.40 7.597738428e+01 7.597738428e+01 1.42 7.162052284e+01 7.162052284e+01 1.44 6.746724593e+01 6.746724593e+01 1.46 6.350881905e+01 6.350881905e+01 1.48 5.973686880e+01 5.973686880e+01 1.50 5.614336804e+01 5.614336804e+01 1.52 5.272062169e+01 5.272062169e+01 1.54 4.946125312e+01 4.946125312e+01 1.56 4.635819106e+01 4.635819106e+01 1.58 4.340465713e+01 4.340465713e+01 1.60 4.059415386e+01 4.059415386e+01 1.62 3.792045315e+01 3.792045315e+01 1.64 3.537758531e+01 3.537758531e+01 1.66 3.295982848e+01 3.295982848e+01 1.68 3.066169852e+01 3.066169852e+01 1.70 2.847793927e+01 2.847793927e+01 1.72 2.640351330e+01 2.640351330e+01 1.74 2.443359297e+01 2.443359297e+01 1.76 2.256355185e+01 2.256355185e+01 1.78 2.078895655e+01 2.078895655e+01 1.80 1.910555884e+01 1.910555884e+01 1.82 1.750928809e+01 1.750928809e+01 1.84 1.599624408e+01 1.599624408e+01 1.86 1.456268998e+01 1.456268998e+01 1.88 1.320504579e+01 1.320504579e+01 1.90 1.191988184e+01 1.191988184e+01 1.92 1.070391277e+01 1.070391277e+01 1.94 9.553991578e+00 9.553991578e+00 1.96 8.467104007e+00 8.467104007e+00 1.98 7.440363134e+00 7.440363134e+00 2.00 6.471004170e+00 6.471004170e+00 2.02 5.556379484e+00 5.556379484e+00 2.04 4.693953818e+00 4.693953818e+00 2.06 3.881299704e+00 3.881299704e+00 2.08 3.116093058e+00 3.116093058e+00 2.10 2.396108960e+00 2.396108960e+00 2.12 1.719217594e+00 1.719217594e+00 2.14 1.083380366e+00 1.083380366e+00 2.16 4.866461610e-01 4.866461610e-01 2.18 -7.285223145e-02 -7.285223145e-02 2.20 -5.969015619e-01 -5.969015619e-01 2.22 -1.087211419e+00 -1.087211419e+00 2.24 -1.545417397e+00 -1.545417397e+00 2.26 -1.973084136e+00 -1.973084136e+00 2.28 -2.371708242e+00 -2.371708242e+00 2.30 -2.742721084e+00 -2.742721084e+00 2.32 -3.087491481e+00 -3.087491481e+00 2.34 -3.407328286e+00 -3.407328286e+00 2.36 -3.703482860e+00 -3.703482860e+00 2.38 -3.977151447e+00 -3.977151447e+00 2.40 -4.229477456e+00 -4.229477456e+00 2.42 -4.461553650e+00 -4.461553650e+00 2.44 -4.674424245e+00 -4.674424245e+00 2.46 -4.869086931e+00 -4.869086931e+00 2.48 -5.046494803e+00 -5.046494803e+00 2.50 -5.207558219e+00 -5.207558219e+00 2.52 -5.353146585e+00 -5.353146585e+00 2.54 -5.484090061e+00 -5.484090061e+00 2.56 -5.601181209e+00 -5.601181209e+00 2.58 -5.705176563e+00 -5.705176563e+00 2.60 -5.796798143e+00 -5.796798143e+00 2.62 -5.876734909e+00 -5.876734909e+00 2.64 -5.945644148e+00 -5.945644148e+00 2.66 -6.004152812e+00 -6.004152812e+00 2.68 -6.052858802e+00 -6.052858802e+00 2.70 -6.092332197e+00 -6.092332197e+00 2.72 -6.123116434e+00 -6.123116434e+00 2.74 -6.145729439e+00 -6.145729439e+00 2.76 -6.160664718e+00 -6.160664718e+00 2.78 -6.168392393e+00 -6.168392393e+00 2.80 -6.169360211e+00 -6.169360211e+00 2.82 -6.163994492e+00 -6.163994492e+00 2.84 -6.152701062e+00 -6.152701062e+00 2.86 -6.135866125e+00 -6.135866125e+00 2.88 -6.113857116e+00 -6.113857116e+00 2.90 -6.087023513e+00 -6.087023513e+00 2.92 -6.055697613e+00 -6.055697613e+00 2.94 -6.020195282e+00 -6.020195282e+00 2.96 -5.980816672e+00 -5.980816672e+00 2.98 -5.937846904e+00 -5.937846904e+00 3.00 -5.891556733e+00 -5.891556733e+00 3.02 -5.842203177e+00 -5.842203177e+00 3.04 -5.790030120e+00 -5.790030120e+00 3.06 -5.735268898e+00 -5.735268898e+00 3.08 -5.678138854e+00 -5.678138854e+00 3.10 -5.618847871e+00 -5.618847871e+00 3.12 -5.557592884e+00 -5.557592884e+00 3.14 -5.494560371e+00 -5.494560371e+00 3.16 -5.429926825e+00 -5.429926825e+00 3.18 -5.363859201e+00 -5.363859201e+00 3.20 -5.296515350e+00 -5.296515350e+00 3.22 -5.228044432e+00 -5.228044432e+00 3.24 -5.158587315e+00 -5.158587315e+00 3.26 -5.088276950e+00 -5.088276950e+00 3.28 -5.017238742e+00 -5.017238742e+00 3.30 -4.945590889e+00 -4.945590889e+00 3.32 -4.873444726e+00 -4.873444726e+00 3.34 -4.800905040e+00 -4.800905040e+00 3.36 -4.728070373e+00 -4.728070373e+00 3.38 -4.655033322e+00 -4.655033322e+00 3.40 -4.581880817e+00 -4.581880817e+00 3.42 -4.508694389e+00 -4.508694389e+00 3.44 -4.435550427e+00 -4.435550427e+00 3.46 -4.362520427e+00 -4.362520427e+00 3.48 -4.289671226e+00 -4.289671226e+00 3.50 -4.217065228e+00 -4.217065228e+00 3.52 -4.144760621e+00 -4.144760621e+00 3.54 -4.072811580e+00 -4.072811580e+00 3.56 -4.001268469e+00 -4.001268469e+00 3.58 -3.930178030e+00 -3.930178030e+00 3.60 -3.859583560e+00 -3.859583560e+00 3.62 -3.789521195e+00 -3.789521195e+00 3.64 -3.719234358e+00 -3.719234358e+00 3.66 -3.645223763e+00 -3.645223763e+00 3.68 -3.573054063e+00 -3.573054063e+00 3.70 -3.505941532e+00 -3.505941532e+00 3.72 -3.439501104e+00 -3.439501104e+00 3.74 -3.373757256e+00 -3.373757256e+00 3.76 -3.308732180e+00 -3.308732180e+00 3.78 -3.244445907e+00 -3.244445907e+00 3.80 -3.180916418e+00 -3.180916418e+00 3.82 -3.118159758e+00 -3.118159758e+00 3.84 -3.056190138e+00 -3.056190138e+00 3.86 -2.995020041e+00 -2.995020041e+00 3.88 -2.934660310e+00 -2.934660310e+00 3.90 -2.875120248e+00 -2.875120248e+00 3.92 -2.816407701e+00 -2.816407701e+00 3.94 -2.758529142e+00 -2.758529142e+00 3.96 -2.701489750e+00 -2.701489750e+00 3.98 -2.645293489e+00 -2.645293489e+00 4.00 -2.589943175e+00 -2.589943175e+00 4.02 -2.535440552e+00 -2.535440552e+00 4.04 -2.481786352e+00 -2.481786352e+00 4.06 -2.428980360e+00 -2.428980360e+00 4.08 -2.377021472e+00 -2.377021472e+00 4.10 -2.325907755e+00 -2.325907755e+00 4.12 -2.275636498e+00 -2.275636498e+00 4.14 -2.226204266e+00 -2.226204266e+00 4.16 -2.177606946e+00 -2.177606946e+00 4.18 -2.129839796e+00 -2.129839796e+00 4.20 -2.082897488e+00 -2.082897488e+00 4.22 -2.036774151e+00 -2.036774151e+00 4.24 -1.991463410e+00 -1.991463410e+00 4.26 -1.946958424e+00 -1.946958424e+00 4.28 -1.903251923e+00 -1.903251923e+00 4.30 -1.860336242e+00 -1.860336242e+00 4.32 -1.818203352e+00 -1.818203352e+00 4.34 -1.776844894e+00 -1.776844894e+00 4.36 -1.736252204e+00 -1.736252204e+00 4.38 -1.696416343e+00 -1.696416343e+00 4.40 -1.657328125e+00 -1.657328125e+00 4.42 -1.618978138e+00 -1.618978138e+00 4.44 -1.581356769e+00 -1.581356769e+00 4.46 -1.544454229e+00 -1.544454229e+00 4.48 -1.508260568e+00 -1.508260568e+00 4.50 -1.472765703e+00 -1.472765703e+00 4.52 -1.437959428e+00 -1.437959428e+00 4.54 -1.403831439e+00 -1.403831439e+00 4.56 -1.370371347e+00 -1.370371347e+00 4.58 -1.337568695e+00 -1.337568695e+00 4.60 -1.305412971e+00 -1.305412971e+00 4.62 -1.273893626e+00 -1.273893626e+00 4.64 -1.243000086e+00 -1.243000086e+00 4.66 -1.212721760e+00 -1.212721760e+00 4.68 -1.183048058e+00 -1.183048058e+00 4.70 -1.153968401e+00 -1.153968401e+00 4.72 -1.125472228e+00 -1.125472228e+00 4.74 -1.097549009e+00 -1.097549009e+00 4.76 -1.070188254e+00 -1.070188254e+00 4.78 -1.043379522e+00 -1.043379522e+00 4.80 -1.017112428e+00 -1.017112428e+00 4.82 -9.913766533e-01 -9.913766533e-01 4.84 -9.661619500e-01 -9.661619500e-01 4.86 -9.414581509e-01 -9.414581509e-01 4.88 -9.172551751e-01 -9.172551751e-01 4.90 -8.935430342e-01 -8.935430342e-01 4.92 -8.703118391e-01 -8.703118391e-01 4.94 -8.475518052e-01 -8.475518052e-01 4.96 -8.252532589e-01 -8.252532589e-01 4.98 -8.034066422e-01 -8.034066422e-01 5.00 -7.820025183e-01 -7.820025183e-01 5.02 -7.610315768e-01 -7.610315768e-01 5.04 -7.404846383e-01 -7.404846383e-01 5.06 -7.203526595e-01 -7.203526595e-01 5.08 -7.006267380e-01 -7.006267380e-01 5.10 -6.812981167e-01 -6.812981167e-01 5.12 -6.623245008e-01 -6.623245008e-01 5.14 -6.414350371e-01 -6.414350371e-01 5.16 -6.072932850e-01 -6.072932850e-01 5.18 -5.311233902e-01 -5.311233902e-01 5.20 -4.448326867e-01 -4.448326867e-01 5.22 -4.314557446e-01 -4.314557446e-01 5.24 -4.183282686e-01 -4.183282686e-01 5.26 -4.054448220e-01 -4.054448220e-01 5.28 -3.928001233e-01 -3.928001233e-01 5.30 -3.803890506e-01 -3.803890506e-01 5.32 -3.682066463e-01 -3.682066463e-01 5.34 -3.562481216e-01 -3.562481216e-01 5.36 -3.445088613e-01 -3.445088613e-01 5.38 -3.329844283e-01 -3.329844283e-01 5.40 -3.216705683e-01 -3.216705683e-01 5.42 -3.105632143e-01 -3.105632143e-01 5.44 -2.996584907e-01 -2.996584907e-01 5.46 -2.889527182e-01 -2.889527182e-01 5.48 -2.784424173e-01 -2.784424173e-01 5.50 -2.681243121e-01 -2.681243121e-01 5.52 -2.579953338e-01 -2.579953338e-01 5.54 -2.480526237e-01 -2.480526237e-01 5.56 -2.382935355e-01 -2.382935355e-01 5.58 -2.287156372e-01 -2.287156372e-01 5.60 -2.193167125e-01 -2.193167125e-01 5.62 -2.100947606e-01 -2.100947606e-01 5.64 -2.010479965e-01 -2.010479965e-01 5.66 -1.921748487e-01 -1.921748487e-01 5.68 -1.834739572e-01 -1.834739572e-01 5.70 -1.749441697e-01 -1.749441697e-01 5.72 -1.665845359e-01 -1.665845359e-01 5.74 -1.583943022e-01 -1.583943022e-01 5.76 -1.503729028e-01 -1.503729028e-01 5.78 -1.425199510e-01 -1.425199510e-01 5.80 -1.348352280e-01 -1.348352280e-01 5.82 -1.273186706e-01 -1.273186706e-01 5.84 -1.199703568e-01 -1.199703568e-01 5.86 -1.127904903e-01 -1.127904903e-01 5.88 -1.057793833e-01 -1.057793833e-01 5.90 -9.893743765e-02 -9.893743765e-02 5.92 -9.203606799e-02 -9.203606799e-02 5.94 -8.238811443e-02 -8.238811443e-02 5.96 -6.404077236e-02 -6.404077236e-02 5.98 -3.189272731e-02 -3.189272731e-02 6.00 -1.278176884e-22 -1.282844714e-22