# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Zope-R-R-Mishin-Y--Ti-Al # implementation = 2003--Zope-R-R--Ti-Al--LAMMPS--ipr1 # composition = AlTi # 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 9.517861635e+03 9.517861635e+03 nan nan 0.90 nan nan nan nan 8.243937941e+03 8.243937941e+03 nan nan 0.92 nan nan nan nan 7.133197728e+03 7.133197728e+03 nan nan 0.94 nan nan nan nan 6.170296840e+03 6.170296840e+03 nan nan 0.96 nan nan nan nan 5.340189732e+03 5.340189732e+03 nan nan 0.98 nan nan nan nan 4.628038528e+03 4.628038528e+03 nan nan 1.00 6.050183032e+03 6.050183032e+03 nan nan 4.019192006e+03 4.019192006e+03 nan nan 1.02 5.264209835e+03 5.264209835e+03 nan nan 3.499179009e+03 3.499179009e+03 nan nan 1.04 4.591547740e+03 4.591547740e+03 nan nan 3.054182644e+03 3.054182644e+03 nan nan 1.06 4.014383266e+03 4.014383266e+03 nan nan 2.672402552e+03 2.672402552e+03 nan nan 1.08 3.517922544e+03 3.517922544e+03 nan nan 2.344040788e+03 2.344040788e+03 nan nan 1.10 3.089847936e+03 3.089847936e+03 nan nan 2.060931324e+03 2.060931324e+03 nan nan 1.12 2.719871694e+03 2.719871694e+03 nan nan 1.816262953e+03 1.816262953e+03 nan nan 1.14 2.399377292e+03 2.399377292e+03 3.171897571e+03 3.171897571e+03 1.604351296e+03 1.604351296e+03 3.200891595e+03 3.200891595e+03 1.16 2.121133316e+03 2.121133316e+03 2.802821096e+03 2.802821096e+03 1.420431260e+03 1.420431260e+03 2.828363610e+03 2.828363610e+03 1.18 1.879057209e+03 1.879057209e+03 2.481703425e+03 2.481703425e+03 1.260490657e+03 1.260490657e+03 2.504173797e+03 2.504173797e+03 1.20 1.668015958e+03 1.668015958e+03 2.201732556e+03 2.201732556e+03 1.121149569e+03 1.121149569e+03 2.221468113e+03 2.221468113e+03 1.22 1.483659939e+03 1.483659939e+03 1.957143760e+03 1.957143760e+03 9.995168834e+02 9.995168834e+02 1.974462111e+03 1.974462111e+03 1.24 1.322292766e+03 1.322292766e+03 1.743056908e+03 1.743056908e+03 8.931436058e+02 8.931436058e+02 1.758261982e+03 1.758261982e+03 1.26 1.180774284e+03 1.180774284e+03 1.555321715e+03 1.555321715e+03 7.999468311e+02 7.999468311e+02 1.568710626e+03 1.568710626e+03 1.28 1.056440341e+03 1.056440341e+03 1.390387952e+03 1.390387952e+03 7.143755751e+02 7.143755751e+02 1.402258725e+03 1.402258725e+03 1.30 9.470281424e+02 9.470281424e+02 1.245216730e+03 1.245216730e+03 6.342630715e+02 6.342630715e+02 1.255860994e+03 1.255860994e+03 1.32 8.506118062e+02 8.506118062e+02 1.117215383e+03 1.117215383e+03 5.622645215e+02 5.622645215e+02 1.126892865e+03 1.126892865e+03 1.34 7.655445016e+02 7.655445016e+02 1.004172362e+03 1.004172362e+03 4.989740020e+02 4.989740020e+02 1.013087957e+03 1.013087957e+03 1.36 6.904090703e+02 6.904090703e+02 9.041895019e+02 9.041895019e+02 4.432998579e+02 4.432998579e+02 9.124926114e+02 9.124926114e+02 1.38 6.239847411e+02 6.239847411e+02 8.156290245e+02 8.156290245e+02 3.941991008e+02 3.941991008e+02 8.234260518e+02 8.234260518e+02 1.40 5.651826354e+02 5.651826354e+02 7.370740837e+02 7.370740837e+02 3.508074929e+02 3.508074929e+02 7.444398574e+02 7.444398574e+02 1.42 5.130568075e+02 5.130568075e+02 6.672980297e+02 6.672980297e+02 3.124049398e+02 3.124049398e+02 6.742840383e+02 6.742840383e+02 1.44 4.667858438e+02 4.667858438e+02 6.052379399e+02 6.052379399e+02 2.783798601e+02 2.783798601e+02 6.118795268e+02 6.118795268e+02 1.46 4.254592874e+02 4.254592874e+02 5.499722210e+02 5.499722210e+02 2.481991631e+02 2.481991631e+02 5.562955323e+02 5.562955323e+02 1.48 3.846319925e+02 3.846319925e+02 5.007085695e+02 5.007085695e+02 2.213912663e+02 2.213912663e+02 5.067262000e+02 5.067262000e+02 1.50 3.448165927e+02 3.448165927e+02 4.567694898e+02 4.567694898e+02 1.975406804e+02 1.975406804e+02 4.624715872e+02 4.624715872e+02 1.52 3.081017504e+02 3.081017504e+02 4.175372156e+02 4.175372156e+02 1.762855731e+02 1.762855731e+02 4.229396486e+02 4.229396486e+02 1.54 2.754079445e+02 2.754079445e+02 3.824729518e+02 3.824729518e+02 1.573169273e+02 1.573169273e+02 3.875993020e+02 3.875993020e+02 1.56 2.463644291e+02 2.463644291e+02 3.511115474e+02 3.511115474e+02 1.403744428e+02 1.403744428e+02 3.559769509e+02 3.559769509e+02 1.58 2.204983203e+02 2.204983203e+02 3.230499151e+02 3.230499151e+02 1.252387532e+02 1.252387532e+02 3.276570797e+02 3.276570797e+02 1.60 1.974141459e+02 1.974141459e+02 2.979345225e+02 2.979345225e+02 1.117226697e+02 1.117226697e+02 3.022736357e+02 3.022736357e+02 1.62 1.767833662e+02 1.767833662e+02 2.724747587e+02 2.724747587e+02 9.966182040e+01 9.966182040e+01 2.794901284e+02 2.794901284e+02 1.64 1.583296270e+02 1.583296270e+02 2.453689604e+02 2.453689604e+02 8.890677760e+01 8.890677760e+01 2.559039347e+02 2.559039347e+02 1.66 1.418134328e+02 1.418134328e+02 2.191259612e+02 2.191259612e+02 7.931914059e+01 7.931914059e+01 2.308846320e+02 2.308846320e+02 1.68 1.270192921e+02 1.270192921e+02 1.954464351e+02 1.954464351e+02 7.077033225e+01 7.077033225e+01 2.066611047e+02 2.066611047e+02 1.70 1.137500895e+02 1.137500895e+02 1.743817520e+02 1.743817520e+02 6.314202401e+01 6.314202401e+01 1.847073642e+02 1.847073642e+02 1.72 1.018273981e+02 1.018273981e+02 1.556392263e+02 1.556392263e+02 5.632722986e+01 5.632722986e+01 1.651088678e+02 1.651088678e+02 1.74 9.109303432e+01 9.109303432e+01 1.389511716e+02 1.389511716e+02 5.023071792e+01 5.023071792e+01 1.476080242e+02 1.476080242e+02 1.76 8.141076414e+01 8.141076414e+01 1.240787446e+02 1.240787446e+02 4.476915796e+01 4.476915796e+01 1.319776222e+02 1.319776222e+02 1.78 7.266609668e+01 7.266609668e+01 1.108125130e+02 1.108125130e+02 3.987061728e+01 3.987061728e+01 1.180125999e+02 1.180125999e+02 1.80 6.476428838e+01 6.476428838e+01 9.897376296e+01 9.897376296e+01 3.547397896e+01 3.547397896e+01 1.055264442e+02 1.055264442e+02 1.82 5.762687192e+01 5.762687192e+01 8.840950389e+01 8.840950389e+01 3.152718699e+01 3.152718699e+01 9.435069329e+01 9.435069329e+01 1.84 5.118726047e+01 5.118726047e+01 7.898350736e+01 7.898350736e+01 2.798479504e+01 2.798479504e+01 8.433562875e+01 8.433562875e+01 1.86 4.538672096e+01 4.538672096e+01 7.057043075e+01 7.057043075e+01 2.480606534e+01 2.480606534e+01 7.535050435e+01 7.535050435e+01 1.88 4.017114818e+01 4.017114818e+01 6.305351595e+01 6.305351595e+01 2.195392651e+01 2.195392651e+01 6.728218538e+01 6.728218538e+01 1.90 3.548917790e+01 3.548917790e+01 5.632565773e+01 5.632565773e+01 1.939452413e+01 1.939452413e+01 6.003233933e+01 6.003233933e+01 1.92 3.129156251e+01 3.129156251e+01 5.029147768e+01 5.029147768e+01 1.709708773e+01 1.709708773e+01 5.351454606e+01 5.351454606e+01 1.94 2.753133587e+01 2.753133587e+01 4.486827546e+01 4.486827546e+01 1.503387584e+01 1.503387584e+01 4.765207509e+01 4.765207509e+01 1.96 2.416429409e+01 2.416429409e+01 3.998550818e+01 3.998550818e+01 1.317999000e+01 1.317999000e+01 4.237646456e+01 4.237646456e+01 1.98 2.114940872e+01 2.114940872e+01 3.558300002e+01 3.558300002e+01 1.151298871e+01 1.151298871e+01 3.762662882e+01 3.762662882e+01 2.00 1.844935822e+01 1.844935822e+01 3.160898706e+01 3.160898706e+01 1.001265362e+01 1.001265362e+01 3.334878557e+01 3.334878557e+01 2.02 1.603074221e+01 1.603074221e+01 2.801825286e+01 2.801825286e+01 8.660795198e+00 8.660795198e+00 2.949567829e+01 2.949567829e+01 2.04 1.386400283e+01 1.386400283e+01 2.477063692e+01 2.477063692e+01 7.441076544e+00 7.441076544e+00 2.602535772e+01 2.602535772e+01 2.06 1.192321725e+01 1.192321725e+01 2.183005576e+01 2.183005576e+01 6.338920956e+00 6.338920956e+00 2.290029394e+01 2.290029394e+01 2.08 1.018583917e+01 1.018583917e+01 1.916425077e+01 1.916425077e+01 5.341503040e+00 5.341503040e+00 2.008669119e+01 2.008669119e+01 2.10 8.631994788e+00 8.631994788e+00 1.674481170e+01 1.674481170e+01 4.437753453e+00 4.437753453e+00 1.755395127e+01 1.755395127e+01 2.12 7.243778624e+00 7.243778624e+00 1.454715451e+01 1.454715451e+01 3.618312234e+00 3.618312234e+00 1.527429918e+01 1.527429918e+01 2.14 6.004771340e+00 6.004771340e+00 1.255038497e+01 1.255038497e+01 2.875382613e+00 2.875382613e+00 1.322258030e+01 1.322258030e+01 2.16 4.899812367e+00 4.899812367e+00 1.073679247e+01 1.073679247e+01 2.202418080e+00 2.202418080e+00 1.137611265e+01 1.137611265e+01 2.18 3.914922937e+00 3.914922937e+00 9.091058523e+00 9.091058523e+00 1.593715435e+00 1.593715435e+00 9.714477729e+00 9.714477729e+00 2.20 3.037273923e+00 3.037273923e+00 7.599487783e+00 7.599487783e+00 1.044058101e+00 1.044058101e+00 8.219278229e+00 8.219278229e+00 2.22 2.255144287e+00 2.255144287e+00 6.249475909e+00 6.249475909e+00 5.485028411e-01 5.485028411e-01 6.873886359e+00 6.873886359e+00 2.24 1.557846454e+00 1.557846454e+00 5.029261026e+00 5.029261026e+00 1.023208571e-01 1.023208571e-01 5.663206314e+00 5.663206314e+00 2.26 9.356229988e-01 9.356229988e-01 3.927870211e+00 3.927870211e+00 -2.989661915e-01 -2.989661915e-01 4.573440901e+00 4.573440901e+00 2.28 3.795313608e-01 3.795313608e-01 2.935126998e+00 2.935126998e+00 -6.595097616e-01 -6.595097616e-01 3.592007312e+00 3.592007312e+00 2.30 -1.186128960e-01 -1.186128960e-01 2.041652679e+00 2.041652679e+00 -9.830346768e-01 -9.830346768e-01 2.707524898e+00 2.707524898e+00 2.32 -5.662054877e-01 -5.662054877e-01 1.238887226e+00 1.238887226e+00 -1.272796638e+00 -1.272796638e+00 1.909808509e+00 1.909808509e+00 2.34 -9.697604708e-01 -9.697604708e-01 5.189837540e-01 5.189837540e-01 -1.531644108e+00 -1.531644108e+00 1.189825792e+00 1.189825792e+00 2.36 -1.334784523e+00 -1.334784523e+00 -1.252631438e-01 -1.252631438e-01 -1.762078733e+00 -1.762078733e+00 5.395601031e-01 5.395601031e-01 2.38 -1.665670385e+00 -1.665670385e+00 -7.004263788e-01 -7.004263788e-01 -1.966295290e+00 -1.966295290e+00 -4.813088949e-02 -4.813088949e-02 2.40 -1.965679780e+00 -1.965679780e+00 -1.212463327e+00 -1.212463327e+00 -2.146229476e+00 -2.146229476e+00 -5.796101130e-01 -5.796101130e-01 2.42 -2.237119002e+00 -2.237119002e+00 -1.666787409e+00 -1.666787409e+00 -2.303635992e+00 -2.303635992e+00 -1.060503739e+00 -1.060503739e+00 2.44 -2.481669472e+00 -2.481669472e+00 -2.068361879e+00 -2.068361879e+00 -2.440159707e+00 -2.440159707e+00 -1.495710230e+00 -1.495710230e+00 2.46 -2.700747939e+00 -2.700747939e+00 -2.421788119e+00 -2.421788119e+00 -2.557363236e+00 -2.557363236e+00 -1.889398757e+00 -1.889398757e+00 2.48 -2.895784332e+00 -2.895784332e+00 -2.731390495e+00 -2.731390495e+00 -2.656716303e+00 -2.656716303e+00 -2.245034705e+00 -2.245034705e+00 2.50 -3.068357822e+00 -3.068357822e+00 -3.001273213e+00 -3.001273213e+00 -2.739591175e+00 -2.739591175e+00 -2.565458450e+00 -2.565458450e+00 2.52 -3.220205166e+00 -3.220205166e+00 -3.235326563e+00 -3.235326563e+00 -2.807260576e+00 -2.807260576e+00 -2.853005445e+00 -2.853005445e+00 2.54 -3.353147677e+00 -3.353147677e+00 -3.437204846e+00 -3.437204846e+00 -2.860894891e+00 -2.860894891e+00 -3.109679417e+00 -3.109679417e+00 2.56 -3.468988145e+00 -3.468988145e+00 -3.610320601e+00 -3.610320601e+00 -2.901565174e+00 -2.901565174e+00 -3.337343038e+00 -3.337343038e+00 2.58 -3.569407166e+00 -3.569407166e+00 -3.757840137e+00 -3.757840137e+00 -2.930253502e+00 -2.930253502e+00 -3.537802377e+00 -3.537802377e+00 2.60 -3.655878576e+00 -3.655878576e+00 -3.882688037e+00 -3.882688037e+00 -2.947870435e+00 -2.947870435e+00 -3.712851722e+00 -3.712851722e+00 2.62 -3.729682730e+00 -3.729682730e+00 -3.987565881e+00 -3.987565881e+00 -2.955277722e+00 -2.955277722e+00 -3.864306286e+00 -3.864306286e+00 2.64 -3.791956050e+00 -3.791956050e+00 -4.074972150e+00 -4.074972150e+00 -2.953312018e+00 -2.953312018e+00 -3.994005346e+00 -3.994005346e+00 2.66 -3.843692098e+00 -3.843692098e+00 -4.147224218e+00 -4.147224218e+00 -2.942807133e+00 -2.942807133e+00 -4.103809480e+00 -4.103809480e+00 2.68 -3.885746871e+00 -3.885746871e+00 -4.206468553e+00 -4.206468553e+00 -2.924610064e+00 -2.924610064e+00 -4.195563971e+00 -4.195563971e+00 2.70 -3.918850793e+00 -3.918850793e+00 -4.254671142e+00 -4.254671142e+00 -2.899588826e+00 -2.899588826e+00 -4.271046322e+00 -4.271046322e+00 2.72 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