# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Apostol-F-Mishin-Y--Al-Cu # implementation = 2011--Apostol-F--Al-Cu--LAMMPS--ipr1 # composition = Al2Cu # 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 2024-11-27 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 nan 0.92 nan 0.94 nan 0.96 2.432338420e+02 0.98 2.220624333e+02 1.00 2.024278364e+02 1.02 1.842131342e+02 1.04 1.673871890e+02 1.06 1.518330884e+02 1.08 1.375563090e+02 1.10 1.244674267e+02 1.12 1.126426106e+02 1.14 1.020831724e+02 1.16 9.252901580e+01 1.18 8.379811742e+01 1.20 7.576926346e+01 1.22 6.834498829e+01 1.24 6.155613134e+01 1.26 5.548189821e+01 1.28 5.008960704e+01 1.30 4.519984238e+01 1.32 4.069784641e+01 1.34 3.658985776e+01 1.36 3.290612530e+01 1.38 2.962754989e+01 1.40 2.669236414e+01 1.42 2.406062851e+01 1.44 2.172421924e+01 1.46 1.968834287e+01 1.48 1.795970850e+01 1.50 1.648231447e+01 1.52 1.517064355e+01 1.54 1.395798937e+01 1.56 1.279296705e+01 1.58 1.162934270e+01 1.60 1.046431413e+01 1.62 9.334166080e+00 1.64 8.278788614e+00 1.66 7.308566872e+00 1.68 6.408088233e+00 1.70 5.564523164e+00 1.72 4.775615034e+00 1.74 4.038079421e+00 1.76 3.341858420e+00 1.78 2.676546734e+00 1.80 2.037232823e+00 1.82 1.429702647e+00 1.84 8.681219420e-01 1.86 3.654672915e-01 1.88 -7.561596970e-02 1.90 -4.664219728e-01 1.92 -8.191430458e-01 1.94 -1.138115258e+00 1.96 -1.421627529e+00 1.98 -1.669480145e+00 2.00 -1.883066032e+00 2.02 -2.065873323e+00 2.04 -2.222628005e+00 2.06 -2.357531243e+00 2.08 -2.474482732e+00 2.10 -2.577762685e+00 2.12 -2.673815616e+00 2.14 -2.768625968e+00 2.16 -2.865382742e+00 2.18 -2.963644262e+00 2.20 -3.059343289e+00 2.22 -3.146563285e+00 2.24 -3.222830108e+00 2.26 -3.290673620e+00 2.28 -3.353314687e+00 2.30 -3.411496013e+00 2.32 -3.463972366e+00 2.34 -3.509199774e+00 2.36 -3.547279135e+00 2.38 -3.578192303e+00 2.40 -3.601273813e+00 2.42 -3.615869651e+00 2.44 -3.622232028e+00 2.46 -3.620698558e+00 2.48 -3.611681607e+00 2.50 -3.595653955e+00 2.52 -3.573043486e+00 2.54 -3.544254026e+00 2.56 -3.509705885e+00 2.58 -3.469881666e+00 2.60 -3.425358967e+00 2.62 -3.376560078e+00 2.64 -3.323524538e+00 2.66 -3.266776975e+00 2.68 -3.206889241e+00 2.70 -3.144433663e+00 2.72 -3.079971064e+00 2.74 -3.014022465e+00 2.76 -2.947007975e+00 2.78 -2.879087599e+00 2.80 -2.809890326e+00 2.82 -2.738646355e+00 2.84 -2.665279658e+00 2.86 -2.589097297e+00 2.88 -2.508916858e+00 2.90 -2.423463880e+00 2.92 -2.332333366e+00 2.94 -2.237528865e+00 2.96 -2.142837772e+00 2.98 -2.052502263e+00 3.00 -1.970038255e+00 3.02 -1.897304699e+00 3.04 -1.833565313e+00 3.06 -1.777187403e+00 3.08 -1.727052157e+00 3.10 -1.682433955e+00 3.12 -1.642644198e+00 3.14 -1.607021069e+00 3.16 -1.574925915e+00 3.18 -1.545750189e+00 3.20 -1.518897673e+00 3.22 -1.493822961e+00 3.24 -1.470303248e+00 3.26 -1.448199869e+00 3.28 -1.427384107e+00 3.30 -1.407733040e+00 3.32 -1.389124347e+00 3.34 -1.371431643e+00 3.36 -1.354520985e+00 3.38 -1.338248511e+00 3.40 -1.322459877e+00 3.42 -1.306993216e+00 3.44 -1.291681927e+00 3.46 -1.276357690e+00 3.48 -1.260858690e+00 3.50 -1.245059693e+00 3.52 -1.228885362e+00 3.54 -1.212365450e+00 3.56 -1.195571076e+00 3.58 -1.178592916e+00 3.60 -1.161534513e+00 3.62 -1.144498268e+00 3.64 -1.127566804e+00 3.66 -1.110785634e+00 3.68 -1.094153654e+00 3.70 -1.077626068e+00 3.72 -1.061146860e+00 3.74 -1.044663974e+00 3.76 -1.028125679e+00 3.78 -1.011489814e+00 3.80 -9.947283944e-01 3.82 -9.778277608e-01 3.84 -9.607855948e-01 3.86 -9.436065239e-01 3.88 -9.263045579e-01 3.90 -9.088997215e-01 3.92 -8.914097543e-01 3.94 -8.738493617e-01 3.96 -8.562299735e-01 3.98 -8.385595230e-01 4.00 -8.208423177e-01 4.02 -8.030834488e-01 4.04 -7.853028658e-01 4.06 -7.675211879e-01 4.08 -7.497606714e-01 4.10 -7.320493246e-01 4.12 -7.144122521e-01 4.14 -6.968709018e-01 4.16 -6.794431483e-01 4.18 -6.621433543e-01 4.20 -6.449825597e-01 4.22 -6.279686863e-01 4.24 -6.111066712e-01 4.26 -5.943985656e-01 4.28 -5.778481169e-01 4.30 -5.614742430e-01 4.32 -5.452990395e-01 4.34 -5.293440314e-01 4.36 -5.136380321e-01 4.38 -4.982174407e-01 4.40 -4.831183496e-01 4.42 -4.683762025e-01 4.44 -4.540258087e-01 4.46 -4.401013470e-01 4.48 -4.266363889e-01 4.50 -4.136639208e-01 4.52 -4.012070184e-01 4.54 -3.892471164e-01 4.56 -3.777533750e-01 4.58 -3.666944528e-01 4.60 -3.560385427e-01 4.62 -3.457534012e-01 4.64 -3.358063830e-01 4.66 -3.261644846e-01 4.68 -3.167943886e-01 4.70 -3.076625239e-01 4.72 -2.987351383e-01 4.74 -2.899783910e-01 4.76 -2.813584768e-01 4.78 -2.728417790e-01 4.80 -2.643950696e-01 4.82 -2.559857634e-01 4.84 -2.475822394e-01 4.86 -2.391542389e-01 4.88 -2.306733509e-01 4.90 -2.221135820e-01 4.92 -2.134520032e-01 4.94 -2.046694364e-01 4.96 -1.957511217e-01 4.98 -1.866872815e-01 5.00 -1.774733871e-01 5.02 -1.681235340e-01 5.04 -1.587101922e-01 5.06 -1.493224098e-01 5.08 -1.400468856e-01 5.10 -1.309738916e-01 5.12 -1.221909450e-01 5.14 -1.137768831e-01 5.16 -1.058001113e-01 5.18 -9.831801095e-02 5.20 -9.137747366e-02 5.22 -8.501624977e-02 5.24 -7.926460487e-02 5.26 -7.414671503e-02 5.28 -6.968128802e-02 5.30 -6.588105024e-02 5.32 -6.275093463e-02 5.34 -6.028502090e-02 5.36 -5.846250947e-02 5.38 -5.724326145e-02 5.40 -5.656372350e-02 5.42 -5.633434830e-02 5.44 -5.643983593e-02 5.46 -5.674372701e-02 5.48 -5.709951103e-02 5.50 -5.736466744e-02 5.52 -5.740139699e-02 5.54 -5.704465741e-02 5.56 -5.616928418e-02 5.58 -5.471593122e-02 5.60 -5.269060665e-02 5.62 -5.015503618e-02 5.64 -4.721035802e-02 5.66 -4.397801524e-02 5.68 -4.058172168e-02 5.70 -3.713329789e-02 5.72 -3.372364622e-02 5.74 -3.041876293e-02 5.76 -2.725982676e-02 5.78 -2.426604241e-02 5.80 -2.143891574e-02 5.82 -1.876725223e-02 5.84 -1.623272634e-02 5.86 -1.383592790e-02 5.88 -1.159951050e-02 5.90 -9.550539097e-03 5.92 -7.711839997e-03 5.94 -6.097712131e-03 5.96 -4.713257869e-03 5.98 -3.554564153e-03 6.00 -2.609671317e-03