# 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 = Ni2Ti # 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 1.971573547e+02 0.92 1.848472440e+02 0.94 1.732541600e+02 0.96 1.623373911e+02 0.98 1.520585127e+02 1.00 1.423812597e+02 1.02 1.332714058e+02 1.04 1.246966493e+02 1.06 1.166265056e+02 1.08 1.090322058e+02 1.10 1.018866000e+02 1.12 9.516406742e+01 1.14 8.884043034e+01 1.16 8.289287354e+01 1.18 7.729986784e+01 1.20 7.204109818e+01 1.22 6.709739549e+01 1.24 6.245067256e+01 1.26 5.808386338e+01 1.28 5.398086586e+01 1.30 5.012648780e+01 1.32 4.650639588e+01 1.34 4.310706745e+01 1.36 3.991574510e+01 1.38 3.692039364e+01 1.40 3.410965962e+01 1.42 3.147283303e+01 1.44 2.899981118e+01 1.46 2.668106458e+01 1.48 2.450760472e+01 1.50 2.247095371e+01 1.52 2.056311551e+01 1.54 1.877654890e+01 1.56 1.710414187e+01 1.58 1.553918748e+01 1.60 1.407536102e+01 1.62 1.270669857e+01 1.64 1.142757664e+01 1.66 1.023269296e+01 1.68 9.117048438e+00 1.70 8.075930047e+00 1.72 7.104894673e+00 1.74 6.199753914e+00 1.76 5.356559696e+00 1.78 4.571590697e+00 1.80 3.841339554e+00 1.82 3.162500759e+00 1.84 2.531959255e+00 1.86 1.946779666e+00 1.88 1.404196125e+00 1.90 9.016026794e-01 1.92 4.365442350e-01 1.94 6.708002287e-03 1.96 -3.900845650e-01 1.98 -7.558853915e-01 2.00 -1.092626968e+00 2.02 -1.402128970e+00 2.04 -1.686104193e+00 2.06 -1.946164757e+00 2.08 -2.183828330e+00 2.10 -2.400524180e+00 2.12 -2.597599099e+00 2.14 -2.776323163e+00 2.16 -2.937895144e+00 2.18 -3.083440029e+00 2.20 -3.214001362e+00 2.22 -3.330570703e+00 2.24 -3.434081244e+00 2.26 -3.525410514e+00 2.28 -3.605383576e+00 2.30 -3.674776035e+00 2.32 -3.734316886e+00 2.34 -3.784691190e+00 2.36 -3.826542606e+00 2.38 -3.860475782e+00 2.40 -3.887058601e+00 2.42 -3.906824311e+00 2.44 -3.920273526e+00 2.46 -3.927876116e+00 2.48 -3.930072994e+00 2.50 -3.927277793e+00 2.52 -3.919878460e+00 2.54 -3.908238745e+00 2.56 -3.892699619e+00 2.58 -3.873580599e+00 2.60 -3.851181010e+00 2.62 -3.825781164e+00 2.64 -3.797643479e+00 2.66 -3.767013533e+00 2.68 -3.734121051e+00 2.70 -3.699180851e+00 2.72 -3.662393715e+00 2.74 -3.623947231e+00 2.76 -3.584016571e+00 2.78 -3.542765235e+00 2.80 -3.500345744e+00 2.82 -3.456900298e+00 2.84 -3.412559533e+00 2.86 -3.367430883e+00 2.88 -3.321594226e+00 2.90 -3.275108072e+00 2.92 -3.228017359e+00 2.94 -3.180363539e+00 2.96 -3.132198246e+00 2.98 -3.083601754e+00 3.00 -3.034707223e+00 3.02 -2.985731476e+00 3.04 -2.937012397e+00 3.06 -2.889051445e+00 3.08 -2.841869957e+00 3.10 -2.794850060e+00 3.12 -2.748031204e+00 3.14 -2.701455105e+00 3.16 -2.655159969e+00 3.18 -2.609180719e+00 3.20 -2.563549201e+00 3.22 -2.518294384e+00 3.24 -2.473442543e+00 3.26 -2.429017439e+00 3.28 -2.385040480e+00 3.30 -2.341530876e+00 3.32 -2.298505785e+00 3.34 -2.255980453e+00 3.36 -2.213968336e+00 3.38 -2.172481230e+00 3.40 -2.131529377e+00 3.42 -2.091121576e+00 3.44 -2.051265283e+00 3.46 -2.011966705e+00 3.48 -1.973230889e+00 3.50 -1.935061804e+00 3.52 -1.897462421e+00 3.54 -1.860434786e+00 3.56 -1.823980089e+00 3.58 -1.788098726e+00 3.60 -1.752790365e+00 3.62 -1.718053997e+00 3.64 -1.683887993e+00 3.66 -1.650290154e+00 3.68 -1.617257754e+00 3.70 -1.584787590e+00 3.72 -1.552876016e+00 3.74 -1.521518989e+00 3.76 -1.490712097e+00 3.78 -1.460450598e+00 3.80 -1.430729452e+00 3.82 -1.401543346e+00 3.84 -1.372886725e+00 3.86 -1.344753814e+00 3.88 -1.317138648e+00 3.90 -1.290035089e+00 3.92 -1.263436846e+00 3.94 -1.237337500e+00 3.96 -1.211730519e+00 3.98 -1.186609270e+00 4.00 -1.161967089e+00 4.02 -1.137798499e+00 4.04 -1.114102620e+00 4.06 -1.090886250e+00 4.08 -1.068165555e+00 4.10 -1.045965486e+00 4.12 -1.024315767e+00 4.14 -1.003242339e+00 4.16 -9.827537761e-01 4.18 -9.628235861e-01 4.20 -9.433720233e-01 4.22 -9.242553953e-01 4.24 -9.052772004e-01 4.26 -8.862426403e-01 4.28 -8.670804597e-01 4.30 -8.480341720e-01 4.32 -8.298289659e-01 4.34 -8.132312350e-01 4.36 -7.971819461e-01 4.38 -7.814331906e-01 4.40 -7.659800981e-01 4.42 -7.508178327e-01 4.44 -7.359415965e-01 4.46 -7.213466315e-01 4.48 -7.070282227e-01 4.50 -6.929817000e-01 4.52 -6.792024403e-01 4.54 -6.656858691e-01 4.56 -6.524274625e-01 4.58 -6.394227480e-01 4.60 -6.266673061e-01 4.62 -6.141516737e-01 4.64 -6.018070997e-01 4.66 -5.894586559e-01 4.68 -5.768327634e-01 4.70 -5.635691651e-01 4.72 -5.492319381e-01 4.74 -5.333194414e-01 4.76 -5.152731570e-01 4.78 -4.944856571e-01 4.80 -4.703085998e-01 4.82 -4.420630087e-01 4.84 -4.090566005e-01 4.86 -3.706173937e-01 4.88 -3.261608146e-01 4.90 -2.753221778e-01 4.92 -2.182151799e-01 4.94 -1.559397084e-01 4.96 -9.162359891e-02 4.98 -3.283390466e-02 5.00 -9.335507813e-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