# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr2Fe # 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 9.636164666e+03 0.86 8.785844591e+03 0.88 8.003395256e+03 0.90 7.280600839e+03 0.92 6.613737624e+03 0.94 5.999806352e+03 0.96 5.436415783e+03 0.98 4.921037701e+03 1.00 4.450866705e+03 1.02 4.023669940e+03 1.04 3.637083042e+03 1.06 3.287907158e+03 1.08 2.971935639e+03 1.10 2.683744256e+03 1.12 2.418059317e+03 1.14 2.172064967e+03 1.16 1.943924541e+03 1.18 1.732131524e+03 1.20 1.535219693e+03 1.22 1.351934715e+03 1.24 1.181208115e+03 1.26 1.022076278e+03 1.28 8.781680498e+02 1.30 7.574014878e+02 1.32 6.560183663e+02 1.34 5.706414444e+02 1.36 4.985769550e+02 1.38 4.372071765e+02 1.40 3.842301516e+02 1.42 3.382266929e+02 1.44 2.981276271e+02 1.46 2.630485494e+02 1.48 2.322522759e+02 1.50 2.051320741e+02 1.52 1.811920030e+02 1.54 1.600105378e+02 1.56 1.412322455e+02 1.58 1.245591104e+02 1.60 1.097384228e+02 1.62 9.655353039e+01 1.64 8.481794550e+01 1.66 7.437140069e+01 1.68 6.507436250e+01 1.70 5.680597815e+01 1.72 4.946053764e+01 1.74 4.294537534e+01 1.76 3.718022445e+01 1.78 3.209511338e+01 1.80 2.762860768e+01 1.82 2.372823144e+01 1.84 2.035091989e+01 1.86 1.746117735e+01 1.88 1.502991738e+01 1.90 1.303506062e+01 1.92 1.144958178e+01 1.94 1.015866911e+01 1.96 9.006670670e+00 1.98 7.919645045e+00 2.00 6.891196836e+00 2.02 5.918341848e+00 2.04 4.999153389e+00 2.06 4.131759437e+00 2.08 3.314587072e+00 2.10 2.546339731e+00 2.12 1.826101114e+00 2.14 1.154268881e+00 2.16 5.312258989e-01 2.18 -4.335918491e-02 2.20 -5.696444904e-01 2.22 -1.047399736e+00 2.24 -1.476297316e+00 2.26 -1.855978105e+00 2.28 -2.186015278e+00 2.30 -2.465921688e+00 2.32 -2.696224306e+00 2.34 -2.881648355e+00 2.36 -3.027544816e+00 2.38 -3.138511717e+00 2.40 -3.218838939e+00 2.42 -3.272785220e+00 2.44 -3.304587321e+00 2.46 -3.318463121e+00 2.48 -3.318614274e+00 2.50 -3.309228474e+00 2.52 -3.293847413e+00 2.54 -3.273608976e+00 2.56 -3.249178761e+00 2.58 -3.221232889e+00 2.60 -3.190485290e+00 2.62 -3.157836740e+00 2.64 -3.124090704e+00 2.66 -3.089438671e+00 2.68 -3.054007798e+00 2.70 -3.017932314e+00 2.72 -2.981350463e+00 2.74 -2.944401870e+00 2.76 -2.907227737e+00 2.78 -2.869970983e+00 2.80 -2.832776327e+00 2.82 -2.795790322e+00 2.84 -2.759161338e+00 2.86 -2.723039441e+00 2.88 -2.687517478e+00 2.90 -2.652521413e+00 2.92 -2.617948639e+00 2.94 -2.583693813e+00 2.96 -2.549644274e+00 2.98 -2.515686990e+00 3.00 -2.481711510e+00 3.02 -2.447628901e+00 3.04 -2.413362131e+00 3.06 -2.378833651e+00 3.08 -2.343964843e+00 3.10 -2.308675549e+00 3.12 -2.272883568e+00 3.14 -2.236513991e+00 3.16 -2.199553472e+00 3.18 -2.162014352e+00 3.20 -2.123910221e+00 3.22 -2.085255837e+00 3.24 -2.046067103e+00 3.26 -2.006361052e+00 3.28 -1.966155823e+00 3.30 -1.925469376e+00 3.32 -1.884284457e+00 3.34 -1.842544070e+00 3.36 -1.800190145e+00 3.38 -1.757197071e+00 3.40 -1.713622755e+00 3.42 -1.669539459e+00 3.44 -1.625020419e+00 3.46 -1.580139832e+00 3.48 -1.534972855e+00 3.50 -1.489595584e+00 3.52 -1.444085070e+00 3.54 -1.398519310e+00 3.56 -1.352977244e+00 3.58 -1.307538763e+00 3.60 -1.262284734e+00 3.62 -1.217296982e+00 3.64 -1.172658286e+00 3.66 -1.128452540e+00 3.68 -1.084769110e+00 3.70 -1.041748061e+00 3.72 -9.995603287e-01 3.74 -9.583730165e-01 3.76 -9.182670092e-01 3.78 -8.792517490e-01 3.80 -8.413353601e-01 3.82 -8.045265857e-01 3.84 -7.688367463e-01 3.86 -7.342774555e-01 3.88 -7.008514804e-01 3.90 -6.685817741e-01 3.92 -6.374579682e-01 3.94 -6.073543868e-01 3.96 -5.780711152e-01 3.98 -5.509634101e-01 4.00 -5.270094347e-01 4.02 -5.043568796e-01 4.04 -4.804172700e-01 4.06 -4.543689471e-01 4.08 -4.262241522e-01 4.10 -3.969371189e-01 4.12 -3.681508792e-01 4.14 -3.409631520e-01 4.16 -3.159828081e-01 4.18 -2.934510935e-01 4.20 -2.733753166e-01 4.22 -2.556239500e-01 4.24 -2.399916916e-01 4.26 -2.262417022e-01 4.28 -2.141310280e-01 4.30 -2.034240686e-01 4.32 -1.938980410e-01 4.34 -1.853434774e-01 4.36 -1.775622302e-01 4.38 -1.703642153e-01 4.40 -1.635635383e-01 4.42 -1.569773337e-01 4.44 -1.504714497e-01 4.46 -1.440296383e-01 4.48 -1.376571516e-01 4.50 -1.313532877e-01 4.52 -1.251267129e-01 4.54 -1.189724937e-01 4.56 -1.128979970e-01 4.58 -1.068978000e-01 4.60 -1.008056099e-01 4.62 -9.492891917e-02 4.64 -8.954481229e-02 4.66 -8.491745632e-02 4.68 -8.036611402e-02 4.70 -7.516723498e-02 4.72 -6.900202834e-02 4.74 -6.182118440e-02 4.76 -5.381314727e-02 4.78 -4.566588538e-02 4.80 -3.789891526e-02 4.82 -3.081152052e-02 4.84 -2.455043988e-02 4.86 -1.916082319e-02 4.88 -1.462363859e-02 4.90 -1.088229163e-02 4.92 -7.860824082e-03 4.94 -5.475698337e-03 4.96 -3.642840579e-03 4.98 -2.281314413e-03 5.00 -1.314724535e-03 5.02 -6.712086027e-04 5.04 -2.826640198e-04 5.06 -8.367519680e-05 5.08 -1.045583355e-05 5.10 5.250509160e-11 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