# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = NbTi2 # 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 2024-03-01 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 1.250055373e+02 1.06 1.181284927e+02 1.08 1.115897162e+02 1.10 1.053728331e+02 1.12 9.946228104e+01 1.14 9.384326794e+01 1.16 8.850173250e+01 1.18 8.342430668e+01 1.20 7.859828027e+01 1.22 7.401156720e+01 1.24 6.965267377e+01 1.26 6.551066845e+01 1.28 6.157515338e+01 1.30 5.783623726e+01 1.32 5.428450975e+01 1.34 5.091101718e+01 1.36 4.770723956e+01 1.38 4.466506875e+01 1.40 4.177678783e+01 1.42 3.903505151e+01 1.44 3.643286756e+01 1.46 3.396357926e+01 1.48 3.162084867e+01 1.50 2.939864086e+01 1.52 2.729120892e+01 1.54 2.529307970e+01 1.56 2.339904040e+01 1.58 2.160412573e+01 1.60 1.990360582e+01 1.62 1.829297467e+01 1.64 1.676793931e+01 1.66 1.532440935e+01 1.68 1.395848722e+01 1.70 1.266645883e+01 1.72 1.144478469e+01 1.74 1.029009153e+01 1.76 9.199164306e+00 1.78 8.168938643e+00 1.80 7.196493611e+00 1.82 6.279044902e+00 1.84 5.413938343e+00 1.86 4.598643712e+00 1.88 3.830748894e+00 1.90 3.107954292e+00 1.92 2.428067547e+00 1.94 1.788998492e+00 1.96 1.188754378e+00 1.98 6.254353114e-01 2.00 9.722993771e-02 2.02 -3.975886851e-01 2.04 -8.606669946e-01 2.06 -1.293574657e+00 2.08 -1.697808104e+00 2.10 -2.074793920e+00 2.12 -2.425892038e+00 2.14 -2.752398814e+00 2.16 -3.055549924e+00 2.18 -3.336523147e+00 2.20 -3.596441001e+00 2.22 -3.836373258e+00 2.24 -4.057339341e+00 2.26 -4.260310611e+00 2.28 -4.446212537e+00 2.30 -4.615926776e+00 2.32 -4.770293142e+00 2.34 -4.910111503e+00 2.36 -5.036143569e+00 2.38 -5.149114611e+00 2.40 -5.249715095e+00 2.42 -5.338602249e+00 2.44 -5.416401544e+00 2.46 -5.483708127e+00 2.48 -5.541088171e+00 2.50 -5.589080182e+00 2.52 -5.628196235e+00 2.54 -5.658923165e+00 2.56 -5.681723091e+00 2.58 -5.696740444e+00 2.60 -5.703983798e+00 2.62 -5.705623694e+00 2.64 -5.700965302e+00 2.66 -5.690366364e+00 2.68 -5.674166438e+00 2.70 -5.652687751e+00 2.72 -5.626236031e+00 2.74 -5.595101311e+00 2.76 -5.559558711e+00 2.78 -5.519869192e+00 2.80 -5.476280304e+00 2.82 -5.429026906e+00 2.84 -5.378331880e+00 2.86 -5.324406832e+00 2.88 -5.267452783e+00 2.90 -5.207660859e+00 2.92 -5.145212967e+00 2.94 -5.080282476e+00 2.96 -5.013034897e+00 2.98 -4.943628553e+00 3.00 -4.872215266e+00 3.02 -4.798941026e+00 3.04 -4.723946672e+00 3.06 -4.647368568e+00 3.08 -4.569339272e+00 3.10 -4.489988203e+00 3.12 -4.409442285e+00 3.14 -4.327826589e+00 3.16 -4.245264933e+00 3.18 -4.161880460e+00 3.20 -4.077796164e+00 3.22 -3.993135374e+00 3.24 -3.908022153e+00 3.26 -3.822581635e+00 3.28 -3.736940262e+00 3.30 -3.651225912e+00 3.32 -3.565567919e+00 3.34 -3.480096955e+00 3.36 -3.394944779e+00 3.38 -3.310243840e+00 3.40 -3.226126735e+00 3.42 -3.142725526e+00 3.44 -3.060170911e+00 3.46 -2.978591280e+00 3.48 -2.898111660e+00 3.50 -2.818852579e+00 3.52 -2.740928876e+00 3.54 -2.664448494e+00 3.56 -2.589511288e+00 3.58 -2.516207888e+00 3.60 -2.444618666e+00 3.62 -2.374796507e+00 3.64 -2.303445999e+00 3.66 -2.215482050e+00 3.68 -2.134251666e+00 3.70 -2.073700776e+00 3.72 -2.015033559e+00 3.74 -1.958245891e+00 3.76 -1.903321923e+00 3.78 -1.850234892e+00 3.80 -1.798948123e+00 3.82 -1.749416166e+00 3.84 -1.701586050e+00 3.86 -1.655398607e+00 3.88 -1.610789824e+00 3.90 -1.567692196e+00 3.92 -1.526036028e+00 3.94 -1.485750673e+00 3.96 -1.446765660e+00 3.98 -1.409011710e+00 4.00 -1.372421605e+00 4.02 -1.336930916e+00 4.04 -1.302478581e+00 4.06 -1.269007330e+00 4.08 -1.236463967e+00 4.10 -1.204799526e+00 4.12 -1.173969294e+00 4.14 -1.143932748e+00 4.16 -1.114653388e+00 4.18 -1.086098513e+00 4.20 -1.058238939e+00 4.22 -1.031048687e+00 4.24 -1.004504649e+00 4.26 -9.785862489e-01 4.28 -9.532751119e-01 4.30 -9.285547458e-01 4.32 -9.044102482e-01 4.34 -8.808280393e-01 4.36 -8.577956251e-01 4.38 -8.353013921e-01 4.40 -8.133344328e-01 4.42 -7.918844002e-01 4.44 -7.709413895e-01 4.46 -7.504958431e-01 4.48 -7.305384769e-01 4.50 -7.110602239e-01 4.52 -6.920521920e-01 4.54 -6.735056334e-01 4.56 -6.554119232e-01 4.58 -6.377625445e-01 4.60 -6.205490794e-01 4.62 -6.037632025e-01 4.64 -5.873966780e-01 4.66 -5.714413580e-01 4.68 -5.558891824e-01 4.70 -5.407321786e-01 4.72 -5.259624624e-01 4.74 -5.115722388e-01 4.76 -4.975538026e-01 4.78 -4.838995391e-01 4.80 -4.706019246e-01 4.82 -4.576535270e-01 4.84 -4.450470060e-01 4.86 -4.327751130e-01 4.88 -4.208306910e-01 4.90 -4.092066749e-01 4.92 -3.978960903e-01 4.94 -3.868920537e-01 4.96 -3.761877711e-01 4.98 -3.657765382e-01 5.00 -3.556517383e-01 5.02 -3.458068421e-01 5.04 -3.362354066e-01 5.06 -3.269310732e-01 5.08 -3.178875671e-01 5.10 -3.090986956e-01 5.12 -3.005815792e-01 5.14 -2.938861693e-01 5.16 -2.955620386e-01 5.18 -3.112982172e-01 5.20 -3.185012026e-01 5.22 -3.097576743e-01 5.24 -3.011961028e-01 5.26 -2.928136492e-01 5.28 -2.846075428e-01 5.30 -2.765750819e-01 5.32 -2.687136341e-01 5.34 -2.610206365e-01 5.36 -2.534935956e-01 5.38 -2.461300867e-01 5.40 -2.389277537e-01 5.42 -2.318843077e-01 5.44 -2.249975262e-01 5.46 -2.182652512e-01 5.48 -2.116853875e-01 5.50 -2.052559003e-01 5.52 -1.989748126e-01 5.54 -1.928402023e-01 5.56 -1.868501989e-01 5.58 -1.810029794e-01 5.60 -1.752967644e-01 5.62 -1.697298138e-01 5.64 -1.643004217e-01 5.66 -1.590069113e-01 5.68 -1.538476298e-01 5.70 -1.488209422e-01 5.72 -1.439252259e-01 5.74 -1.391588644e-01 5.76 -1.345202412e-01 5.78 -1.300077339e-01 5.80 -1.256197078e-01 5.82 -1.213545101e-01 5.84 -1.172104641e-01 5.86 -1.131858633e-01 5.88 -1.092789671e-01 5.90 -1.054879951e-01 5.92 -1.017730969e-01 5.94 -9.763451911e-02 5.96 -9.006762098e-02 5.98 -6.317563265e-02 6.00 -1.923899874e-22