# 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 = 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 1.641897701e+02 0.92 1.552277981e+02 0.94 1.466979958e+02 0.96 1.385808897e+02 0.98 1.308578568e+02 1.00 1.235110867e+02 1.02 1.165235451e+02 1.04 1.098789396e+02 1.06 1.035616868e+02 1.08 9.755688108e+01 1.10 9.185026541e+01 1.12 8.642820285e+01 1.14 8.127764982e+01 1.16 7.638613055e+01 1.18 7.174171267e+01 1.20 6.733298397e+01 1.22 6.314903013e+01 1.24 5.917941357e+01 1.26 5.541415316e+01 1.28 5.184370483e+01 1.30 4.845894310e+01 1.32 4.525114328e+01 1.34 4.221196461e+01 1.36 3.933343398e+01 1.38 3.660793041e+01 1.40 3.402817018e+01 1.42 3.158719259e+01 1.44 2.927834632e+01 1.46 2.709527632e+01 1.48 2.503191133e+01 1.50 2.308245182e+01 1.52 2.124135850e+01 1.54 1.950334131e+01 1.56 1.786334877e+01 1.58 1.631655791e+01 1.60 1.485836447e+01 1.62 1.348437362e+01 1.64 1.219039098e+01 1.66 1.097241405e+01 1.68 9.826623974e+00 1.70 8.749377653e+00 1.72 7.737200157e+00 1.74 6.786777481e+00 1.76 5.894949569e+00 1.78 5.058703639e+00 1.80 4.275167782e+00 1.82 3.541604812e+00 1.84 2.855406383e+00 1.86 2.214087343e+00 1.88 1.615280316e+00 1.90 1.056730515e+00 1.92 5.362907668e-01 1.94 5.191674111e-02 1.96 -3.983376158e-01 1.98 -8.163244645e-01 2.00 -1.203806271e+00 2.02 -1.562459822e+00 2.04 -1.893880087e+00 2.06 -2.199583900e+00 2.08 -2.481013501e+00 2.10 -2.739539919e+00 2.12 -2.976466216e+00 2.14 -3.193030590e+00 2.16 -3.390409353e+00 2.18 -3.569719757e+00 2.20 -3.732022742e+00 2.22 -3.878325532e+00 2.24 -4.009584125e+00 2.26 -4.126705683e+00 2.28 -4.230550814e+00 2.30 -4.321935752e+00 2.32 -4.401634451e+00 2.34 -4.470380576e+00 2.36 -4.528869413e+00 2.38 -4.577759698e+00 2.40 -4.617675353e+00 2.42 -4.649207160e+00 2.44 -4.672914352e+00 2.46 -4.689259525e+00 2.48 -4.693832855e+00 2.50 -4.676722994e+00 2.52 -4.675956851e+00 2.54 -4.669663791e+00 2.56 -4.658244515e+00 2.58 -4.642077687e+00 2.60 -4.621521006e+00 2.62 -4.596912229e+00 2.64 -4.568570148e+00 2.66 -4.536795527e+00 2.68 -4.501871992e+00 2.70 -4.464066886e+00 2.72 -4.423632078e+00 2.74 -4.380804745e+00 2.76 -4.335808108e+00 2.78 -4.288852144e+00 2.80 -4.240134257e+00 2.82 -4.189839923e+00 2.84 -4.138143304e+00 2.86 -4.085207829e+00 2.88 -4.031186759e+00 2.90 -3.976223710e+00 2.92 -3.920453163e+00 2.94 -3.864000949e+00 2.96 -3.806984702e+00 2.98 -3.749514301e+00 3.00 -3.691692282e+00 3.02 -3.631139534e+00 3.04 -3.537201239e+00 3.06 -3.392258499e+00 3.08 -3.338381999e+00 3.10 -3.286247524e+00 3.12 -3.233995002e+00 3.14 -3.181693491e+00 3.16 -3.129407268e+00 3.18 -3.077196085e+00 3.20 -3.025115411e+00 3.22 -2.973216666e+00 3.24 -2.921547438e+00 3.26 -2.870151700e+00 3.28 -2.819070003e+00 3.30 -2.768339672e+00 3.32 -2.717994984e+00 3.34 -2.668067342e+00 3.36 -2.618585438e+00 3.38 -2.569575411e+00 3.40 -2.521060994e+00 3.42 -2.473063652e+00 3.44 -2.425602720e+00 3.46 -2.378695531e+00 3.48 -2.332357529e+00 3.50 -2.286602392e+00 3.52 -2.241442136e+00 3.54 -2.196887220e+00 3.56 -2.152946643e+00 3.58 -2.109628034e+00 3.60 -2.066937746e+00 3.62 -2.024880933e+00 3.64 -1.983461633e+00 3.66 -1.942682839e+00 3.68 -1.902546572e+00 3.70 -1.863053950e+00 3.72 -1.824205245e+00 3.74 -1.785999948e+00 3.76 -1.748436824e+00 3.78 -1.711513964e+00 3.80 -1.675228837e+00 3.82 -1.639578337e+00 3.84 -1.604558829e+00 3.86 -1.570166189e+00 3.88 -1.536395846e+00 3.90 -1.503242819e+00 3.92 -1.470701751e+00 3.94 -1.438766944e+00 3.96 -1.407432393e+00 3.98 -1.376691809e+00 4.00 -1.346538652e+00 4.02 -1.316966155e+00 4.04 -1.287967350e+00 4.06 -1.259535088e+00 4.08 -1.231662066e+00 4.10 -1.204340840e+00 4.12 -1.177563849e+00 4.14 -1.151323432e+00 4.16 -1.125611843e+00 4.18 -1.100421268e+00 4.20 -1.075743838e+00 4.22 -1.051571644e+00 4.24 -1.027896746e+00 4.26 -1.003909953e+00 4.28 -9.632437237e-01 4.30 -8.560140127e-01 4.32 -6.888191112e-01 4.34 -6.518115216e-01 4.36 -6.381916722e-01 4.38 -6.248280101e-01 4.40 -6.117167107e-01 4.42 -5.988539557e-01 4.44 -5.862359370e-01 4.46 -5.738588599e-01 4.48 -5.617189462e-01 4.50 -5.498124371e-01 4.52 -5.381355958e-01 4.54 -5.266847101e-01 4.56 -5.154560941e-01 4.58 -5.044460909e-01 4.60 -4.936510737e-01 4.62 -4.830674481e-01 4.64 -4.726916532e-01 4.66 -4.625201632e-01 4.68 -4.525494883e-01 4.70 -4.427761762e-01 4.72 -4.331968125e-01 4.74 -4.238080223e-01 4.76 -4.146064702e-01 4.78 -4.055888615e-01 4.80 -3.967519422e-01 4.82 -3.880925001e-01 4.84 -3.796073646e-01 4.86 -3.712934076e-01 4.88 -3.631475430e-01 4.90 -3.551667275e-01 4.92 -3.467419420e-01 4.94 -3.301837245e-01 4.96 -2.838949122e-01 4.98 -1.686688312e-01 5.00 -1.569921078e-22 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