# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = CZr2 # 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 2023-04-18 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 1.331872853e+03 0.92 1.127297173e+03 0.94 9.399865284e+02 0.96 7.798067580e+02 0.98 6.569766992e+02 1.00 5.547607844e+02 1.02 4.678936613e+02 1.04 3.959608650e+02 1.06 3.377442548e+02 1.08 2.873709993e+02 1.10 2.444370870e+02 1.12 2.081538646e+02 1.14 1.751480059e+02 1.16 1.453523437e+02 1.18 1.198768950e+02 1.20 1.004102910e+02 1.22 8.738903319e+01 1.24 7.950105064e+01 1.26 7.459890958e+01 1.28 7.145030247e+01 1.30 6.795714319e+01 1.32 6.451907956e+01 1.34 6.141379662e+01 1.36 5.871070487e+01 1.38 5.646268306e+01 1.40 5.435633267e+01 1.42 5.213248452e+01 1.44 4.990039691e+01 1.46 4.747717464e+01 1.48 4.466667782e+01 1.50 4.168724507e+01 1.52 3.877072331e+01 1.54 3.600045380e+01 1.56 3.315488062e+01 1.58 3.031949865e+01 1.60 2.758936627e+01 1.62 2.503597580e+01 1.64 2.261206060e+01 1.66 2.028225055e+01 1.68 1.807879228e+01 1.70 1.601943605e+01 1.72 1.409337899e+01 1.74 1.218049691e+01 1.76 1.029219990e+01 1.78 8.470709814e+00 1.80 6.749297323e+00 1.82 5.149646770e+00 1.84 3.681631317e+00 1.86 2.344910340e+00 1.88 1.127705336e+00 1.90 1.035840065e-02 1.92 -9.966995071e-01 1.94 -1.889440637e+00 1.96 -2.672847573e+00 1.98 -3.358175509e+00 2.00 -3.960041257e+00 2.02 -4.493855882e+00 2.04 -4.973855515e+00 2.06 -5.403608609e+00 2.08 -5.771145815e+00 2.10 -6.082517107e+00 2.12 -6.345957909e+00 2.14 -6.569510697e+00 2.16 -6.760602887e+00 2.18 -6.925758905e+00 2.20 -7.070390919e+00 2.22 -7.198614604e+00 2.24 -7.313058383e+00 2.26 -7.412720079e+00 2.28 -7.487405014e+00 2.30 -7.537982724e+00 2.32 -7.565446595e+00 2.34 -7.573305527e+00 2.36 -7.565224148e+00 2.38 -7.544590991e+00 2.40 -7.514506466e+00 2.42 -7.477775777e+00 2.44 -7.436905375e+00 2.46 -7.394101858e+00 2.48 -7.351272521e+00 2.50 -7.310027043e+00 2.52 -7.271680042e+00 2.54 -7.237254390e+00 2.56 -7.207485391e+00 2.58 -7.182826022e+00 2.60 -7.163453613e+00 2.62 -7.149278504e+00 2.64 -7.139955459e+00 2.66 -7.135290326e+00 2.68 -7.135354699e+00 2.70 -7.139298849e+00 2.72 -7.145990038e+00 2.74 -7.154092153e+00 2.76 -7.162137258e+00 2.78 -7.168603048e+00 2.80 -7.171991404e+00 2.82 -7.170903190e+00 2.84 -7.164104763e+00 2.86 -7.150582281e+00 2.88 -7.129580890e+00 2.90 -7.100626899e+00 2.92 -7.063532318e+00 2.94 -7.018382209e+00 2.96 -6.965506409e+00 2.98 -6.905438028e+00 3.00 -6.838861851e+00 3.02 -6.766556215e+00 3.04 -6.689332218e+00 3.06 -6.607974203e+00 3.08 -6.523185302e+00 3.10 -6.435541580e+00 3.12 -6.345457823e+00 3.14 -6.253167389e+00 3.16 -6.158717734e+00 3.18 -6.061982251e+00 3.20 -5.962687978e+00 3.22 -5.860457542e+00 3.24 -5.754847542e+00 3.26 -5.644023801e+00 3.28 -5.527015887e+00 3.30 -5.404007387e+00 3.32 -5.275280780e+00 3.34 -5.141215956e+00 3.36 -5.002285013e+00 3.38 -4.859043548e+00 3.40 -4.712118790e+00 3.42 -4.562195088e+00 3.44 -4.409997348e+00 3.46 -4.256273132e+00 3.48 -4.101774153e+00 3.50 -3.947237926e+00 3.52 -3.793370303e+00 3.54 -3.640829576e+00 3.56 -3.490212753e+00 3.58 -3.342044461e+00 3.60 -3.196768866e+00 3.62 -3.054744799e+00 3.64 -2.916244164e+00 3.66 -2.781453547e+00 3.68 -2.650478801e+00 3.70 -2.523352276e+00 3.72 -2.400042249e+00 3.74 -2.280464029e+00 3.76 -2.164492178e+00 3.78 -2.051973249e+00 3.80 -1.942738482e+00 3.82 -1.836615884e+00 3.84 -1.733441249e+00 3.86 -1.633067689e+00 3.88 -1.535373395e+00 3.90 -1.440267408e+00 3.92 -1.347693340e+00 3.94 -1.257631029e+00 3.96 -1.170096269e+00 3.98 -1.085138796e+00 4.00 -1.002838807e+00 4.02 -9.233023214e-01 4.04 -8.466557259e-01 4.06 -7.730398685e-01 4.08 -7.026040281e-01 4.10 -6.355000845e-01 4.12 -5.718771574e-01 4.14 -5.118769390e-01 4.16 -4.556298796e-01 4.18 -4.032523321e-01 4.20 -3.548446924e-01 4.22 -3.104905231e-01 4.24 -2.702565913e-01 4.26 -2.341937134e-01 4.28 -2.023382649e-01 4.30 -1.747141898e-01 4.32 -1.508681930e-01 4.34 -1.288503014e-01 4.36 -1.084766861e-01 4.38 -8.978140652e-02 4.40 -7.279466256e-02 4.42 -5.754271300e-02 4.44 -4.404796583e-02 4.46 -3.232920970e-02 4.48 -2.240195001e-02 4.50 -1.427881055e-02 4.52 -7.969961595e-03 4.54 -3.483536305e-03 4.56 -8.260006268e-04 4.58 -1.671725698e-15 4.60 -1.671725698e-15 4.62 -1.671725698e-15 4.64 -1.671725698e-15 4.66 -1.671725698e-15 4.68 -1.671725698e-15 4.70 -1.671725698e-15 4.72 -1.671725698e-15 4.74 -1.671725698e-15 4.76 -1.671725698e-15 4.78 -1.671725698e-15 4.80 -1.671725698e-15 4.82 -1.671725698e-15 4.84 -1.671725698e-15 4.86 -1.671725698e-15 4.88 -1.671725698e-15 4.90 -1.671725698e-15 4.92 -1.671725698e-15 4.94 -1.671725698e-15 4.96 -1.671725698e-15 4.98 -1.671725698e-15 5.00 -1.671725698e-15 5.02 -1.671725698e-15 5.04 -1.671725698e-15 5.06 -1.671725698e-15 5.08 -1.671725698e-15 5.10 -1.671725698e-15 5.12 -1.671725698e-15 5.14 -1.671725698e-15 5.16 -1.671725698e-15 5.18 -1.671725698e-15 5.20 -1.671725698e-15 5.22 -1.671725698e-15 5.24 -1.671725698e-15 5.26 -1.671725698e-15 5.28 -1.671725698e-15 5.30 -1.671725698e-15 5.32 -1.671725698e-15 5.34 -1.671725698e-15 5.36 -1.671725698e-15 5.38 -1.671725698e-15 5.40 -1.671725698e-15 5.42 -1.671725698e-15 5.44 -1.671725698e-15 5.46 -1.671725698e-15 5.48 -1.671725698e-15 5.50 -1.671725698e-15 5.52 -1.671725698e-15 5.54 -1.671725698e-15 5.56 -1.671725698e-15 5.58 -1.671725698e-15 5.60 -1.671725698e-15 5.62 -1.671725698e-15 5.64 -1.671725698e-15 5.66 -1.671725698e-15 5.68 -1.671725698e-15 5.70 -1.671725698e-15 5.72 -1.671725698e-15 5.74 -1.671725698e-15 5.76 -1.671725698e-15 5.78 -1.671725698e-15 5.80 -1.671725698e-15 5.82 -1.671725698e-15 5.84 -1.671725698e-15 5.86 -1.671725698e-15 5.88 -1.671725698e-15 5.90 -1.671725698e-15 5.92 -1.671725698e-15 5.94 -1.671725698e-15 5.96 -1.671725698e-15 5.98 -1.671725698e-15 6.00 -1.671725698e-15