# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-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 1.192589532e+05 1.192589532e+05 nan nan 0.86 nan nan nan nan 1.132240211e+05 1.132240211e+05 nan nan 0.88 nan nan nan nan 1.043113502e+05 1.043113502e+05 nan nan 0.90 nan nan nan nan 9.518198262e+04 9.518198262e+04 nan nan 0.92 nan nan nan nan 8.684066680e+04 8.684066680e+04 nan nan 0.94 1.319676976e+05 1.319676976e+05 nan nan 7.922710095e+04 7.922710095e+04 nan nan 0.96 1.212643216e+05 1.212643216e+05 nan nan 7.226889374e+04 7.226889374e+04 nan nan 0.98 1.114520483e+05 1.114520483e+05 nan nan 6.590643997e+04 6.590643997e+04 nan nan 1.00 1.024479887e+05 1.024479887e+05 nan nan 6.008251604e+04 6.008251604e+04 nan nan 1.02 9.418067768e+04 9.418067768e+04 nan nan 5.474617664e+04 5.474617664e+04 nan nan 1.04 8.658528842e+04 8.658528842e+04 nan nan 4.985463369e+04 4.985463369e+04 nan nan 1.06 7.960224078e+04 7.960224078e+04 nan nan 4.536824436e+04 4.536824436e+04 nan nan 1.08 7.318002412e+04 7.318002412e+04 1.014375360e+05 1.014375360e+05 4.125182978e+04 4.125182978e+04 1.064465711e+05 1.064465711e+05 1.10 6.726958684e+04 6.726958684e+04 9.375390253e+04 9.375390253e+04 3.747409759e+04 3.747409759e+04 9.847381289e+04 9.847381289e+04 1.12 6.182968570e+04 6.182968570e+04 8.667482301e+04 8.667482301e+04 3.400616748e+04 3.400616748e+04 9.112367814e+04 9.112367814e+04 1.14 5.682215622e+04 5.682215622e+04 8.014541426e+04 8.014541426e+04 3.081620853e+04 3.081620853e+04 8.434286679e+04 8.434286679e+04 1.16 5.220652499e+04 5.220652499e+04 7.412029548e+04 7.412029548e+04 2.788000464e+04 2.788000464e+04 7.808220741e+04 7.808220741e+04 1.18 4.794894049e+04 4.794894049e+04 6.855565087e+04 6.855565087e+04 2.517591512e+04 2.517591512e+04 7.229765487e+04 7.229765487e+04 1.20 4.401979577e+04 4.401979577e+04 6.341211387e+04 6.341211387e+04 2.268348958e+04 2.268348958e+04 6.694944288e+04 6.694944288e+04 1.22 4.039124578e+04 4.039124578e+04 5.865440028e+04 5.865440028e+04 2.038377836e+04 2.038377836e+04 6.200018361e+04 6.200018361e+04 1.24 3.703820035e+04 3.703820035e+04 5.425034178e+04 5.425034178e+04 1.825958174e+04 1.825958174e+04 5.741470127e+04 5.741470127e+04 1.26 3.393792838e+04 3.393792838e+04 5.017023443e+04 5.017023443e+04 1.629541190e+04 1.629541190e+04 5.316206909e+04 5.316206909e+04 1.28 3.106992337e+04 3.106992337e+04 4.638515627e+04 4.638515627e+04 1.447741249e+04 1.447741249e+04 4.921430955e+04 4.921430955e+04 1.30 2.841201458e+04 2.841201458e+04 4.287015092e+04 4.287015092e+04 1.279289583e+04 1.279289583e+04 4.554545281e+04 4.554545281e+04 1.32 2.594303864e+04 2.594303864e+04 3.960226030e+04 3.960226030e+04 1.122994006e+04 1.122994006e+04 4.213130684e+04 4.213130684e+04 1.34 2.364602633e+04 2.364602633e+04 3.655814086e+04 3.655814086e+04 9.775461022e+03 9.775461022e+03 3.895012321e+04 3.895012321e+04 1.36 2.150481075e+04 2.150481075e+04 3.371768885e+04 3.371768885e+04 8.418843897e+03 8.418843897e+03 3.598041156e+04 3.598041156e+04 1.38 1.950444589e+04 1.950444589e+04 3.106243171e+04 3.106243171e+04 7.150572416e+03 7.150572416e+03 3.320053431e+04 3.320053431e+04 1.40 1.763300590e+04 1.763300590e+04 2.857569575e+04 2.857569575e+04 5.962722113e+03 5.962722113e+03 3.059479435e+04 3.059479435e+04 1.42 1.588076691e+04 1.588076691e+04 2.624302996e+04 2.624302996e+04 4.849031204e+03 4.849031204e+03 2.815067372e+04 2.815067372e+04 1.44 1.423915398e+04 1.423915398e+04 2.405389917e+04 2.405389917e+04 3.804255948e+03 3.804255948e+03 2.585611264e+04 2.585611264e+04 1.46 1.270035149e+04 1.270035149e+04 2.199876721e+04 2.199876721e+04 2.823697409e+03 2.823697409e+03 2.370082044e+04 2.370082044e+04 1.48 1.125705867e+04 1.125705867e+04 2.006844085e+04 2.006844085e+04 1.913819227e+03 1.913819227e+03 2.167514206e+04 2.167514206e+04 1.50 9.902396668e+03 9.902396668e+03 1.825351681e+04 1.825351681e+04 1.223282500e+03 1.223282500e+03 1.976983398e+04 1.976983398e+04 1.52 8.629823859e+03 8.629823859e+03 1.654578453e+04 1.654578453e+04 7.475572911e+02 7.475572911e+02 1.797680917e+04 1.797680917e+04 1.54 7.432201633e+03 7.432201633e+03 1.493794257e+04 1.493794257e+04 4.307155484e+02 4.307155484e+02 1.628897195e+04 1.628897195e+04 1.56 6.303981108e+03 6.303981108e+03 1.342334561e+04 1.342334561e+04 2.291421478e+02 2.291421478e+02 1.469946316e+04 1.469946316e+04 1.58 5.240584959e+03 5.240584959e+03 1.199593187e+04 1.199593187e+04 1.089708287e+02 1.089708287e+02 1.320156294e+04 1.320156294e+04 1.60 4.237737805e+03 4.237737805e+03 1.065012766e+04 1.065012766e+04 4.404694353e+01 4.404694353e+01 1.178960958e+04 1.178960958e+04 1.62 3.291543661e+03 3.291543661e+03 9.380785598e+03 9.380785598e+03 1.433626083e+01 1.433626083e+01 1.045838587e+04 1.045838587e+04 1.64 2.398442778e+03 2.398442778e+03 8.183120733e+03 8.183120733e+03 4.660076330e+00 4.660076330e+00 9.202908424e+03 9.202908424e+03 1.66 1.613111841e+03 1.613111841e+03 7.052742933e+03 7.052742933e+03 3.686743123e+00 3.686743123e+00 8.018008622e+03 8.018008622e+03 1.68 1.045875848e+03 1.045875848e+03 5.985830211e+03 5.985830211e+03 4.038281128e+00 4.038281128e+00 6.898700704e+03 6.898700704e+03 1.70 6.500644449e+02 6.500644449e+02 4.978820602e+03 4.978820602e+03 4.293046178e+00 4.293046178e+00 5.840910583e+03 5.840910583e+03 1.72 3.824678866e+02 3.824678866e+02 4.027143128e+03 4.027143128e+03 4.461568632e+00 4.461568632e+00 4.840909937e+03 4.840909937e+03 1.74 2.092018461e+02 2.092018461e+02 3.127255397e+03 3.127255397e+03 4.553724510e+00 4.553724510e+00 3.895356477e+03 3.895356477e+03 1.76 1.036483480e+02 1.036483480e+02 2.276083410e+03 2.276083410e+03 4.579171229e+00 4.579171229e+00 3.001150436e+03 3.001150436e+03 1.78 4.492912094e+01 4.492912094e+01 1.545934654e+03 1.545934654e+03 4.551355108e+00 4.551355108e+00 2.155503836e+03 2.155503836e+03 1.80 1.676947609e+01 1.676947609e+01 1.016883749e+03 1.016883749e+03 4.481557452e+00 4.481557452e+00 1.456138469e+03 1.456138469e+03 1.82 6.597896377e+00 6.597896377e+00 6.430787093e+02 6.430787093e+02 4.377113653e+00 4.377113653e+00 9.517813534e+02 9.517813534e+02 1.84 4.827961600e+00 4.827961600e+00 3.868227317e+02 3.868227317e+02 4.242994118e+00 4.242994118e+00 5.970503876e+02 5.970503876e+02 1.86 4.756384759e+00 4.756384759e+00 2.180797790e+02 2.180797790e+02 4.082866738e+00 4.082866738e+00 3.554381925e+02 3.554381925e+02 1.88 4.639565415e+00 4.639565415e+00 1.127807469e+02 1.127807469e+02 3.896480692e+00 3.896480692e+00 1.977332726e+02 1.977332726e+02 1.90 4.478003134e+00 4.478003134e+00 5.211184516e+01 5.211184516e+01 3.682647304e+00 3.682647304e+00 1.006935133e+02 1.006935133e+02 1.92 4.277726210e+00 4.277726210e+00 2.131117070e+01 2.131117070e+01 3.445305712e+00 3.445305712e+00 4.592016549e+01 4.592016549e+01 1.94 4.044303029e+00 4.044303029e+00 8.825402585e+00 8.825402585e+00 3.188051029e+00 3.188051029e+00 1.897434919e+01 1.897434919e+01 1.96 3.783087417e+00 3.783087417e+00 5.721763135e+00 5.721763135e+00 2.914271124e+00 2.914271124e+00 8.652275552e+00 8.652275552e+00 1.98 3.501384692e+00 3.501384692e+00 5.335268930e+00 5.335268930e+00 2.628063329e+00 2.628063329e+00 6.376509687e+00 6.376509687e+00 2.00 3.205863616e+00 3.205863616e+00 5.002494260e+00 5.002494260e+00 2.334302762e+00 2.334302762e+00 5.973013824e+00 5.973013824e+00 2.02 2.901886173e+00 2.901886173e+00 4.647003615e+00 4.647003615e+00 2.034303347e+00 2.034303347e+00 5.564623679e+00 5.564623679e+00 2.04 2.595286098e+00 2.595286098e+00 4.273114767e+00 4.273114767e+00 1.729763773e+00 1.729763773e+00 5.142555731e+00 5.142555731e+00 2.06 2.291442947e+00 2.291442947e+00 3.884586798e+00 3.884586798e+00 1.422364372e+00 1.422364372e+00 4.711942787e+00 4.711942787e+00 2.08 1.987716014e+00 1.987716014e+00 3.484423929e+00 3.484423929e+00 1.113668987e+00 1.113668987e+00 4.276901527e+00 4.276901527e+00 2.10 1.683514833e+00 1.683514833e+00 3.074788774e+00 3.074788774e+00 8.054925135e-01 8.054925135e-01 3.841728963e+00 3.841728963e+00 2.12 1.379627853e+00 1.379627853e+00 2.663488436e+00 2.663488436e+00 5.024928946e-01 5.024928946e-01 3.408505865e+00 3.408505865e+00 2.14 1.076233191e+00 1.076233191e+00 2.254892194e+00 2.254892194e+00 2.080545600e-01 2.080545600e-01 2.980211771e+00 2.980211771e+00 2.16 7.743685415e-01 7.743685415e-01 1.851773309e+00 1.851773309e+00 -7.604647890e-02 -7.604647890e-02 2.559769973e+00 2.559769973e+00 2.18 4.756651473e-01 4.756651473e-01 1.458652591e+00 1.458652591e+00 -3.507273225e-01 -3.507273225e-01 2.149734124e+00 2.149734124e+00 2.20 1.815038688e-01 1.815038688e-01 1.077224160e+00 1.077224160e+00 -6.147501192e-01 -6.147501192e-01 1.752075397e+00 1.752075397e+00 2.22 -1.080343408e-01 -1.080343408e-01 7.026930951e-01 7.026930951e-01 -8.669172976e-01 -8.669172976e-01 1.365931843e+00 1.365931843e+00 2.24 -3.923061044e-01 -3.923061044e-01 3.357931896e-01 3.357931896e-01 -1.106370812e+00 -1.106370812e+00 9.859447375e-01 9.859447375e-01 2.26 -6.706092844e-01 -6.706092844e-01 -2.187219331e-02 -2.187219331e-02 -1.332350807e+00 -1.332350807e+00 6.130956278e-01 6.130956278e-01 2.28 -9.420806171e-01 -9.420806171e-01 -3.682642336e-01 -3.682642336e-01 -1.543852948e+00 -1.543852948e+00 2.486091808e-01 2.486091808e-01 2.30 -1.204810601e+00 -1.204810601e+00 -7.014823309e-01 -7.014823309e-01 -1.739923228e+00 -1.739923228e+00 -1.064122217e-01 -1.064122217e-01 2.32 -1.458534078e+00 -1.458534078e+00 -1.020049519e+00 -1.020049519e+00 -1.919873042e+00 -1.919873042e+00 -4.496797922e-01 -4.496797922e-01 2.34 -1.703276773e+00 -1.703276773e+00 -1.323353269e+00 -1.323353269e+00 -2.083462012e+00 -2.083462012e+00 -7.803546196e-01 -7.803546196e-01 2.36 -1.939104920e+00 -1.939104920e+00 -1.611773618e+00 -1.611773618e+00 -2.230948398e+00 -2.230948398e+00 -1.098280971e+00 -1.098280971e+00 2.38 -2.164352678e+00 -2.164352678e+00 -1.884965724e+00 -1.884965724e+00 -2.363741091e+00 -2.363741091e+00 -1.404204684e+00 -1.404204684e+00 2.40 -2.377670874e+00 -2.377670874e+00 -2.142467330e+00 -2.142467330e+00 -2.482332983e+00 -2.482332983e+00 -1.698151235e+00 -1.698151235e+00 2.42 -2.578552377e+00 -2.578552377e+00 -2.383695295e+00 -2.383695295e+00 -2.587048003e+00 -2.587048003e+00 -1.979474937e+00 -1.979474937e+00 2.44 -2.766520817e+00 -2.766520817e+00 -2.607966974e+00 -2.607966974e+00 -2.678067037e+00 -2.678067037e+00 -2.247516449e+00 -2.247516449e+00 2.46 -2.941103386e+00 -2.941103386e+00 -2.814983720e+00 -2.814983720e+00 -2.755993549e+00 -2.755993549e+00 -2.499957544e+00 -2.499957544e+00 2.48 -3.101783890e+00 -3.101783890e+00 -3.004321392e+00 -3.004321392e+00 -2.821480707e+00 -2.821480707e+00 -2.735255727e+00 -2.735255727e+00 2.50 -3.248093762e+00 -3.248093762e+00 -3.175603829e+00 -3.175603829e+00 -2.875197203e+00 -2.875197203e+00 -2.952356322e+00 -2.952356322e+00 2.52 -3.379476903e+00 -3.379476903e+00 -3.329932466e+00 -3.329932466e+00 -2.917714845e+00 -2.917714845e+00 -3.150515332e+00 -3.150515332e+00 2.54 -3.495666676e+00 -3.495666676e+00 -3.469775243e+00 -3.469775243e+00 -2.949542994e+00 -2.949542994e+00 -3.330267573e+00 -3.330267573e+00 2.56 -3.596546276e+00 -3.596546276e+00 -3.595694756e+00 -3.595694756e+00 -2.971272626e+00 -2.971272626e+00 -3.493697489e+00 -3.493697489e+00 2.58 -3.682817157e+00 -3.682817157e+00 -3.708393047e+00 -3.708393047e+00 -2.983463272e+00 -2.983463272e+00 -3.641032495e+00 -3.641032495e+00 2.60 -3.755744101e+00 -3.755744101e+00 -3.808819548e+00 -3.808819548e+00 -2.986640788e+00 -2.986640788e+00 -3.772692734e+00 -3.772692734e+00 2.62 -3.815738611e+00 -3.815738611e+00 -3.897864509e+00 -3.897864509e+00 -2.981288096e+00 -2.981288096e+00 -3.889226258e+00 -3.889226258e+00 2.64 -3.863232281e+00 -3.863232281e+00 -3.976152911e+00 -3.976152911e+00 -2.967837870e+00 -2.967837870e+00 -3.991296600e+00 -3.991296600e+00 2.66 -3.898690844e+00 -3.898690844e+00 -4.044059911e+00 -4.044059911e+00 -2.947312737e+00 -2.947312737e+00 -4.079598406e+00 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