# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Ko-W-S-Grabowski-B-Neugebauer-J--Ni-Ti # implementation = 2015--Ko-W-S--Ni-Ti--LAMMPS--ipr2 # composition = NiTi # 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 1.166279258e+02 1.166279258e+02 nan nan 0.80 nan nan nan nan 1.095985695e+02 1.095985695e+02 nan nan 0.82 nan nan nan nan 1.029903750e+02 1.029903750e+02 nan nan 0.84 nan nan nan nan 9.677570633e+01 9.677570633e+01 nan nan 0.86 nan nan nan nan 9.092897604e+01 9.092897604e+01 nan nan 0.88 nan nan nan nan 8.542647862e+01 8.542647862e+01 nan nan 0.90 1.855523517e+02 1.855523517e+02 nan nan 8.024623787e+01 8.024623787e+01 nan nan 0.92 1.736324741e+02 1.736324741e+02 nan nan 7.536786723e+01 7.536786723e+01 nan nan 0.94 1.624522966e+02 1.624522966e+02 nan nan 7.077244214e+01 7.077244214e+01 nan nan 0.96 1.519643481e+02 1.519643481e+02 nan nan 6.644238305e+01 6.644238305e+01 nan nan 0.98 1.421243749e+02 1.421243749e+02 1.928410037e+02 1.928410037e+02 6.236134842e+01 6.236134842e+01 nan nan 1.00 1.328911117e+02 1.328911117e+02 1.819094406e+02 1.819094406e+02 5.851413682e+01 5.851413682e+01 1.930674409e+02 1.930674409e+02 1.02 1.242260695e+02 1.242260695e+02 1.715385633e+02 1.715385633e+02 5.488659721e+01 5.488659721e+01 1.823443462e+02 1.823443462e+02 1.04 1.160933398e+02 1.160933398e+02 1.617009611e+02 1.617009611e+02 5.146554686e+01 5.146554686e+01 1.721565525e+02 1.721565525e+02 1.06 1.084594119e+02 1.084594119e+02 1.523705254e+02 1.523705254e+02 4.823869620e+01 4.823869620e+01 1.624788292e+02 1.624788292e+02 1.08 1.012930043e+02 1.012930043e+02 1.435223893e+02 1.435223893e+02 4.519457987e+01 4.519457987e+01 1.532870899e+02 1.532870899e+02 1.10 9.456490820e+01 9.456490820e+01 1.351328696e+02 1.351328696e+02 4.232249373e+01 4.232249373e+01 1.445583415e+02 1.445583415e+02 1.12 8.824784246e+01 8.824784246e+01 1.271794115e+02 1.271794115e+02 3.961243694e+01 3.961243694e+01 1.362706360e+02 1.362706360e+02 1.14 8.231631871e+01 8.231631871e+01 1.196405361e+02 1.196405361e+02 3.705505904e+01 3.705505904e+01 1.284030242e+02 1.284030242e+02 1.16 7.674651674e+01 7.674651674e+01 1.124957900e+02 1.124957900e+02 3.464161130e+01 3.464161130e+01 1.209355114e+02 1.209355114e+02 1.18 7.151616867e+01 7.151616867e+01 1.057256976e+02 1.057256976e+02 3.236390217e+01 3.236390217e+01 1.138490155e+02 1.138490155e+02 1.20 6.660445156e+01 6.660445156e+01 9.931171484e+01 9.931171484e+01 3.021425636e+01 3.021425636e+01 1.071253259e+02 1.071253259e+02 1.22 6.199188779e+01 6.199188779e+01 9.323618623e+01 9.323618623e+01 2.818547731e+01 2.818547731e+01 1.007470656e+02 1.007470656e+02 1.24 5.766025256e+01 5.766025256e+01 8.748230274e+01 8.748230274e+01 2.627081268e+01 2.627081268e+01 9.469765384e+01 9.469765384e+01 1.26 5.359248821e+01 5.359248821e+01 8.203406235e+01 8.203406235e+01 2.446392269e+01 2.446392269e+01 8.896127081e+01 8.896127081e+01 1.28 4.977262448e+01 4.977262448e+01 7.687623204e+01 7.687623204e+01 2.275885100e+01 2.275885100e+01 8.352282391e+01 8.352282391e+01 1.30 4.618570473e+01 4.618570473e+01 7.199431177e+01 7.199431177e+01 2.114999790e+01 2.114999790e+01 7.836791541e+01 7.836791541e+01 1.32 4.281771725e+01 4.281771725e+01 6.737449993e+01 6.737449993e+01 1.963209569e+01 1.963209569e+01 7.348281154e+01 7.348281154e+01 1.34 3.965553157e+01 3.965553157e+01 6.300366056e+01 6.300366056e+01 1.820018598e+01 1.820018598e+01 6.885441292e+01 6.885441292e+01 1.36 3.668683928e+01 3.668683928e+01 5.886929197e+01 5.886929197e+01 1.684959878e+01 1.684959878e+01 6.447022630e+01 6.447022630e+01 1.38 3.390009912e+01 3.390009912e+01 5.495949686e+01 5.495949686e+01 1.557593321e+01 1.557593321e+01 6.031833750e+01 6.031833750e+01 1.40 3.128448584e+01 3.128448584e+01 5.126295378e+01 5.126295378e+01 1.437503977e+01 1.437503977e+01 5.638738556e+01 5.638738556e+01 1.42 2.882984280e+01 2.882984280e+01 4.776888998e+01 4.776888998e+01 1.324300385e+01 1.324300385e+01 5.266653799e+01 5.266653799e+01 1.44 2.652663782e+01 2.652663782e+01 4.446705547e+01 4.446705547e+01 1.217613065e+01 1.217613065e+01 4.914546709e+01 4.914546709e+01 1.46 2.436592223e+01 2.436592223e+01 4.134769830e+01 4.134769830e+01 1.117093110e+01 1.117093110e+01 4.581432737e+01 4.581432737e+01 1.48 2.233929265e+01 2.233929265e+01 3.840154098e+01 3.840154098e+01 1.022410893e+01 1.022410893e+01 4.266373386e+01 4.266373386e+01 1.50 2.043885559e+01 2.043885559e+01 3.561975799e+01 3.561975799e+01 9.332548626e+00 9.332548626e+00 3.968474143e+01 3.968474143e+01 1.52 1.865719442e+01 1.865719442e+01 3.299395435e+01 3.299395435e+01 8.493304328e+00 8.493304328e+00 3.686882497e+01 3.686882497e+01 1.54 1.698733862e+01 1.698733862e+01 3.051614521e+01 3.051614521e+01 7.703589497e+00 7.703589497e+00 3.420786049e+01 3.420786049e+01 1.56 1.542273524e+01 1.542273524e+01 2.817873632e+01 2.817873632e+01 6.960767333e+00 6.960767333e+00 3.169410699e+01 3.169410699e+01 1.58 1.395722224e+01 1.395722224e+01 2.597450547e+01 2.597450547e+01 6.262341876e+00 6.262341876e+00 2.932018913e+01 2.932018913e+01 1.60 1.258500369e+01 1.258500369e+01 2.389658479e+01 2.389658479e+01 5.605949724e+00 5.605949724e+00 2.707908070e+01 2.707908070e+01 1.62 1.130062666e+01 1.130062666e+01 2.193844383e+01 2.193844383e+01 4.989352326e+00 4.989352326e+00 2.496408878e+01 2.496408878e+01 1.64 1.009895969e+01 1.009895969e+01 2.009387351e+01 2.009387351e+01 4.410428809e+00 4.410428809e+00 2.296883858e+01 2.296883858e+01 1.66 8.975172706e+00 8.975172706e+00 1.835697072e+01 1.835697072e+01 3.867169278e+00 3.867169278e+00 2.108725898e+01 2.108725898e+01 1.68 7.924718267e+00 7.924718267e+00 1.672212372e+01 1.672212372e+01 3.357668574e+00 3.357668574e+00 1.931356868e+01 1.931356868e+01 1.70 6.943314125e+00 6.943314125e+00 1.518399823e+01 1.518399823e+01 2.880120436e+00 2.880120436e+00 1.764226298e+01 1.764226298e+01 1.72 6.026926892e+00 6.026926892e+00 1.373752406e+01 1.373752406e+01 2.432812040e+00 2.432812040e+00 1.606810111e+01 1.606810111e+01 1.74 5.171756826e+00 5.171756826e+00 1.237788252e+01 1.237788252e+01 2.014118899e+00 2.014118899e+00 1.458609415e+01 1.458609415e+01 1.76 4.374223609e+00 4.374223609e+00 1.110049429e+01 1.110049429e+01 1.622500074e+00 1.622500074e+00 1.319149345e+01 1.319149345e+01 1.78 3.630953056e+00 3.630953056e+00 9.901007941e+00 9.901007941e+00 1.256493690e+00 1.256493690e+00 1.187977962e+01 1.187977962e+01 1.80 2.938764704e+00 2.938764704e+00 8.775288981e+00 8.775288981e+00 9.147127284e-01 9.147127284e-01 1.064665192e+01 1.064665192e+01 1.82 2.294660203e+00 2.294660203e+00 7.719409372e+00 7.719409372e+00 5.958410709e-01 5.958410709e-01 9.488018201e+00 9.488018201e+00 1.84 1.695812452e+00 1.695812452e+00 6.729637591e+00 6.729637591e+00 2.986297845e-01 2.986297845e-01 8.399985255e+00 8.399985255e+00 1.86 1.139555447e+00 1.139555447e+00 5.802429142e+00 5.802429142e+00 2.189362762e-02 2.189362762e-02 7.378849577e+00 7.378849577e+00 1.88 6.233747607e-01 6.233747607e-01 4.934417504e+00 4.934417504e+00 -2.354922463e-01 -2.354922463e-01 6.421088576e+00 6.421088576e+00 1.90 1.448986482e-01 1.448986482e-01 4.122405523e+00 4.122405523e+00 -4.745953878e-01 -4.745953878e-01 5.523352155e+00 5.523352155e+00 1.92 -2.981103017e-01 -2.981103017e-01 3.363357202e+00 3.363357202e+00 -6.964289767e-01 -6.964289767e-01 4.682454674e+00 4.682454674e+00 1.94 -7.077629846e-01 -7.077629846e-01 2.654389876e+00 2.654389876e+00 -9.019545866e-01 -9.019545866e-01 3.895367261e+00 3.895367261e+00 1.96 -1.086051105e+00 -1.086051105e+00 1.992766771e+00 1.992766771e+00 -1.092084788e+00 -1.092084788e+00 3.159210486e+00 3.159210486e+00 1.98 -1.434854053e+00 -1.434854053e+00 1.375889898e+00 1.375889898e+00 -1.267685614e+00 -1.267685614e+00 2.471247349e+00 2.471247349e+00 2.00 -1.755945352e+00 -1.755945352e+00 8.012932923e-01 8.012932923e-01 -1.429578894e+00 -1.429578894e+00 1.828876587e+00 1.828876587e+00 2.02 -2.050998486e+00 -2.050998486e+00 2.666365790e-01 2.666365790e-01 -1.578544455e+00 -1.578544455e+00 1.229626284e+00 1.229626284e+00 2.04 -2.321592109e+00 -2.321592109e+00 -2.303011677e-01 -2.303011677e-01 -1.715322210e+00 -1.715322210e+00 6.711477688e-01 6.711477688e-01 2.06 -2.569220031e+00 -2.569220031e+00 -6.916272647e-01 -6.916272647e-01 -1.840614142e+00 -1.840614142e+00 1.512097827e-01 1.512097827e-01 2.08 -2.795287370e+00 -2.795287370e+00 -1.119340983e+00 -1.119340983e+00 -1.955086171e+00 -1.955086171e+00 -3.323070748e-01 -3.323070748e-01 2.10 -3.001122059e+00 -3.001122059e+00 -1.515338852e+00 -1.515338852e+00 -2.059369939e+00 -2.059369939e+00 -7.814156682e-01 -7.814156682e-01 2.12 -3.187977420e+00 -3.187977420e+00 -1.881419704e+00 -1.881419704e+00 -2.154064496e+00 -2.154064496e+00 -1.198027390e+00 -1.198027390e+00 2.14 -3.357036324e+00 -3.357036324e+00 -2.219289479e+00 -2.219289479e+00 -2.238101487e+00 -2.238101487e+00 -1.583957000e+00 -1.583957000e+00 2.16 -3.509415111e+00 -3.509415111e+00 -2.530565806e+00 -2.530565806e+00 -2.296248000e+00 -2.296248000e+00 -1.940927247e+00 -1.940927247e+00 2.18 -3.646167288e+00 -3.646167288e+00 -2.816782353e+00 -2.816782353e+00 -2.363493512e+00 -2.363493512e+00 -2.270573276e+00 -2.270573276e+00 2.20 -3.768287007e+00 -3.768287007e+00 -3.079392983e+00 -3.079392983e+00 -2.426880951e+00 -2.426880951e+00 -2.574446831e+00 -2.574446831e+00 2.22 -3.876712348e+00 -3.876712348e+00 -3.319775704e+00 -3.319775704e+00 -2.483147086e+00 -2.483147086e+00 -2.854020274e+00 -2.854020274e+00 2.24 -3.972328403e+00 -3.972328403e+00 -3.539236424e+00 -3.539236424e+00 -2.532730426e+00 -2.532730426e+00 -3.110690408e+00 -3.110690408e+00 2.26 -4.055970194e+00 -4.055970194e+00 -3.739012534e+00 -3.739012534e+00 -2.576046458e+00 -2.576046458e+00 -3.345782133e+00 -3.345782133e+00 2.28 -4.128425416e+00 -4.128425416e+00 -3.920276319e+00 -3.920276319e+00 -2.613488771e+00 -2.613488771e+00 -3.560551929e+00 -3.560551929e+00 2.30 -4.190437029e+00 -4.190437029e+00 -4.084138194e+00 -4.084138194e+00 -2.645430117e+00 -2.645430117e+00 -3.756191178e+00 -3.756191178e+00 2.32 -4.242705706e+00 -4.242705706e+00 -4.231649802e+00 -4.231649802e+00 -2.672223429e+00 -2.672223429e+00 -3.933829335e+00 -3.933829335e+00 2.34 -4.285892135e+00 -4.285892135e+00 -4.363806942e+00 -4.363806942e+00 -2.694202787e+00 -2.694202787e+00 -4.094536947e+00 -4.094536947e+00 2.36 -4.320619203e+00 -4.320619203e+00 -4.481552370e+00 -4.481552370e+00 -2.711684340e+00 -2.711684340e+00 -4.239328535e+00 -4.239328535e+00 2.38 -4.347474049e+00 -4.347474049e+00 -4.585778462e+00 -4.585778462e+00 -2.724967185e+00 -2.724967185e+00 -4.369165343e+00 -4.369165343e+00 2.40 -4.367010012e+00 -4.367010012e+00 -4.677329742e+00 -4.677329742e+00 -2.734334206e+00 -2.734334206e+00 -4.484957956e+00 -4.484957956e+00 2.42 -4.379748464e+00 -4.379748464e+00 -4.757005294e+00 -4.757005294e+00 -2.740052868e+00 -2.740052868e+00 -4.587568790e+00 -4.587568790e+00 2.44 -4.386180548e+00 -4.386180548e+00 -4.825561055e+00 -4.825561055e+00 -2.742375984e+00 -2.742375984e+00 -4.677814483e+00 -4.677814483e+00 2.46 -4.386768816e+00 -4.386768816e+00 -4.883711993e+00 -4.883711993e+00 -2.741542438e+00 -2.741542438e+00 -4.756468148e+00 -4.756468148e+00 2.48 -4.381948786e+00 -4.381948786e+00 -4.932134184e+00 -4.932134184e+00 -2.737777877e+00 -2.737777877e+00 -4.824261543e+00 -4.824261543e+00 2.50 -4.372130403e+00 -4.372130403e+00 -4.971466787e+00 -4.971466787e+00 -2.731295371e+00 -2.731295371e+00 -4.881887128e+00 -4.881887128e+00 2.52 -4.357699431e+00 -4.357699431e+00 -5.002313917e+00 -5.002313917e+00 -2.722296039e+00 -2.722296039e+00 -4.930000020e+00 -4.930000020e+00 2.54 -4.339018766e+00 -4.339018766e+00 -5.025246436e+00 -5.025246436e+00 -2.710969654e+00 -2.710969654e+00 -4.969219867e+00 -4.969219867e+00 2.56 -4.316429676e+00 -4.316429676e+00 -5.040803646e+00 -5.040803646e+00 -2.697495210e+00 -2.697495210e+00 -5.000132624e+00 -5.000132624e+00 2.58 -4.290252982e+00 -4.290252982e+00 -5.049494908e+00 -5.049494908e+00 -2.682041469e+00 -2.682041469e+00 -5.023292247e+00 -5.023292247e+00 2.60 -4.260790166e+00 -4.260790166e+00 -5.051801176e+00 -5.051801176e+00 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