# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Kavousi-S-Novak-B-R-Baskes-M-I-et-al--Ni-Ti # implementation = 2019--Kavousi-S--Ni-Ti--LAMMPS--ipr1 # composition = NiTi2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 1.875203396e+02 0.92 1.774297822e+02 0.94 1.678213419e+02 0.96 1.586737528e+02 0.98 1.499666241e+02 1.00 1.416804064e+02 1.02 1.337963590e+02 1.04 1.262965184e+02 1.06 1.191636685e+02 1.08 1.123813112e+02 1.10 1.059336386e+02 1.12 9.980550593e+01 1.14 9.398240577e+01 1.16 8.845044299e+01 1.18 8.319631071e+01 1.20 7.820726714e+01 1.22 7.347111322e+01 1.24 6.897617118e+01 1.26 6.471126382e+01 1.28 6.066569454e+01 1.30 5.682922820e+01 1.32 5.319207260e+01 1.34 4.974486066e+01 1.36 4.647863332e+01 1.38 4.338482301e+01 1.40 4.045523776e+01 1.42 3.768204595e+01 1.44 3.505776153e+01 1.46 3.257522992e+01 1.48 3.022761435e+01 1.50 2.800838275e+01 1.52 2.591129515e+01 1.54 2.393039155e+01 1.56 2.205998022e+01 1.58 2.029462656e+01 1.60 1.862914221e+01 1.62 1.705857478e+01 1.64 1.557819781e+01 1.66 1.418350123e+01 1.68 1.287018216e+01 1.70 1.163413607e+01 1.72 1.047144823e+01 1.74 9.378385654e+00 1.76 8.351389177e+00 1.78 7.387065979e+00 1.80 6.482182357e+00 1.82 5.633656789e+00 1.84 4.838553288e+00 1.86 4.094075021e+00 1.88 3.397558180e+00 1.90 2.746466116e+00 1.92 2.138383705e+00 1.94 1.571011939e+00 1.96 1.042162758e+00 1.98 5.497540817e-01 2.00 9.180504426e-02 2.02 -3.335685542e-01 2.04 -7.281586258e-01 2.06 -1.093668977e+00 2.08 -1.431719317e+00 2.10 -1.743849102e+00 2.12 -2.031521207e+00 2.14 -2.296125447e+00 2.16 -2.538981951e+00 2.18 -2.761344383e+00 2.20 -2.964403028e+00 2.22 -3.149287749e+00 2.24 -3.317070805e+00 2.26 -3.468769562e+00 2.28 -3.605349070e+00 2.30 -3.727724535e+00 2.32 -3.836756236e+00 2.34 -3.933179502e+00 2.36 -4.017573221e+00 2.38 -4.090423242e+00 2.40 -4.152199822e+00 2.42 -4.203448420e+00 2.44 -4.244901982e+00 2.46 -4.277631890e+00 2.48 -4.303270506e+00 2.50 -4.324290762e+00 2.52 -4.340680097e+00 2.54 -4.350618856e+00 2.56 -4.354558751e+00 2.58 -4.352926667e+00 2.60 -4.346125889e+00 2.62 -4.334537256e+00 2.64 -4.318520281e+00 2.66 -4.298414208e+00 2.68 -4.274539024e+00 2.70 -4.247196427e+00 2.72 -4.216670747e+00 2.74 -4.183229823e+00 2.76 -4.147125844e+00 2.78 -4.108596148e+00 2.80 -4.067863981e+00 2.82 -4.025139221e+00 2.84 -3.980607174e+00 2.86 -3.934351743e+00 2.88 -3.886326275e+00 2.90 -3.836391645e+00 2.92 -3.784363012e+00 2.94 -3.730068510e+00 2.96 -3.673427769e+00 2.98 -3.614559768e+00 3.00 -3.553932957e+00 3.02 -3.492574649e+00 3.04 -3.432352341e+00 3.06 -3.376296820e+00 3.08 -3.324332176e+00 3.10 -3.272174590e+00 3.12 -3.219864506e+00 3.14 -3.167476195e+00 3.16 -3.115078669e+00 3.18 -3.062735979e+00 3.20 -3.010507486e+00 3.22 -2.958448124e+00 3.24 -2.906608655e+00 3.26 -2.855035898e+00 3.28 -2.803772958e+00 3.30 -2.752859443e+00 3.32 -2.702331660e+00 3.34 -2.652222813e+00 3.36 -2.602563183e+00 3.38 -2.553380302e+00 3.40 -2.504699118e+00 3.42 -2.456542150e+00 3.44 -2.408929637e+00 3.46 -2.361879676e+00 3.48 -2.315408356e+00 3.50 -2.269529884e+00 3.52 -2.224256703e+00 3.54 -2.179599605e+00 3.56 -2.135567837e+00 3.58 -2.092169204e+00 3.60 -2.049410162e+00 3.62 -2.007295908e+00 3.64 -1.965830468e+00 3.66 -1.925016776e+00 3.68 -1.884856747e+00 3.70 -1.845351356e+00 3.72 -1.806500698e+00 3.74 -1.768304057e+00 3.76 -1.730759966e+00 3.78 -1.693866262e+00 3.80 -1.657620140e+00 3.82 -1.622018205e+00 3.84 -1.587056519e+00 3.86 -1.552730645e+00 3.88 -1.519035690e+00 3.90 -1.485966344e+00 3.92 -1.453516919e+00 3.94 -1.421681381e+00 3.96 -1.390453388e+00 3.98 -1.359826313e+00 4.00 -1.329789887e+00 4.02 -1.300265775e+00 4.04 -1.271022082e+00 4.06 -1.241681019e+00 4.08 -1.211741729e+00 4.10 -1.180602915e+00 4.12 -1.147586020e+00 4.14 -1.111959606e+00 4.16 -1.072965600e+00 4.18 -1.029848512e+00 4.20 -9.818911424e-01 4.22 -9.284709000e-01 4.24 -8.691955797e-01 4.26 -8.043518989e-01 4.28 -7.364094686e-01 4.30 -6.734081304e-01 4.32 -6.293980320e-01 4.34 -6.115430319e-01 4.36 -5.982647132e-01 4.38 -5.852505598e-01 4.40 -5.724961844e-01 4.42 -5.599972259e-01 4.44 -5.477493531e-01 4.46 -5.357482677e-01 4.48 -5.239897067e-01 4.50 -5.124694448e-01 4.52 -5.011832967e-01 4.54 -4.901271189e-01 4.56 -4.792968116e-01 4.58 -4.686883203e-01 4.60 -4.582976368e-01 4.62 -4.481176495e-01 4.64 -4.381048731e-01 4.66 -4.281517289e-01 4.68 -4.180927474e-01 4.70 -4.077129090e-01 4.72 -3.967542652e-01 4.74 -3.849201365e-01 4.76 -3.718761161e-01 4.78 -3.572472661e-01 4.80 -3.406114334e-01 4.82 -3.214898260e-01 4.84 -2.993383034e-01 4.86 -2.735470269e-01 4.88 -2.434636312e-01 4.90 -2.084689442e-01 4.92 -1.681614829e-01 4.94 -1.227662616e-01 4.96 -7.403615409e-02 4.98 -2.743555667e-02 5.00 -9.503559778e-24 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00