# 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 = Nb2V # 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 1.691772581e+02 1.06 1.596826310e+02 1.08 1.506620702e+02 1.10 1.420927949e+02 1.12 1.339531201e+02 1.14 1.262224023e+02 1.16 1.188809882e+02 1.18 1.119101666e+02 1.20 1.052921215e+02 1.22 9.900988907e+01 1.24 9.304731529e+01 1.26 8.738901712e+01 1.28 8.202034462e+01 1.30 7.692734558e+01 1.32 7.209673157e+01 1.34 6.751584594e+01 1.36 6.317263326e+01 1.38 5.905561039e+01 1.40 5.515383889e+01 1.42 5.145689894e+01 1.44 4.795486440e+01 1.46 4.463827923e+01 1.48 4.149813499e+01 1.50 3.852584949e+01 1.52 3.571324649e+01 1.54 3.305253639e+01 1.56 3.053629783e+01 1.58 2.815746025e+01 1.60 2.590928728e+01 1.62 2.378536089e+01 1.64 2.177956638e+01 1.66 1.988607805e+01 1.68 1.809934560e+01 1.70 1.641408112e+01 1.72 1.482524679e+01 1.74 1.332804315e+01 1.76 1.191789784e+01 1.78 1.059045503e+01 1.80 9.341565243e+00 1.82 8.167275720e+00 1.84 7.063821202e+00 1.86 6.027615195e+00 1.88 5.055241616e+00 1.90 4.143446858e+00 1.92 3.289132208e+00 1.94 2.489346649e+00 1.96 1.741279981e+00 1.98 1.042256279e+00 2.00 3.897276502e-01 2.02 -2.187317048e-01 2.04 -7.854311637e-01 2.06 -1.312569076e+00 2.08 -1.802237914e+00 2.10 -2.256429174e+00 2.12 -2.677038056e+00 2.14 -3.065867917e+00 2.16 -3.424634521e+00 2.18 -3.754970087e+00 2.20 -4.058427156e+00 2.22 -4.336482262e+00 2.24 -4.590539448e+00 2.26 -4.821933607e+00 2.28 -5.031933676e+00 2.30 -5.221745667e+00 2.32 -5.392515572e+00 2.34 -5.545332121e+00 2.36 -5.681229417e+00 2.38 -5.801189444e+00 2.40 -5.906144456e+00 2.42 -5.996979260e+00 2.44 -6.074533384e+00 2.46 -6.139603144e+00 2.48 -6.192943617e+00 2.50 -6.235270513e+00 2.52 -6.267261966e+00 2.54 -6.289560228e+00 2.56 -6.302772764e+00 2.58 -6.307224085e+00 2.60 -6.303125241e+00 2.62 -6.292480311e+00 2.64 -6.274864986e+00 2.66 -6.250737778e+00 2.68 -6.220531082e+00 2.70 -6.184652305e+00 2.72 -6.143484932e+00 2.74 -6.097389543e+00 2.76 -6.046704770e+00 2.78 -5.991748204e+00 2.80 -5.932817253e+00 2.82 -5.870189958e+00 2.84 -5.804125758e+00 2.86 -5.734866222e+00 2.88 -5.662635744e+00 2.90 -5.587642202e+00 2.92 -5.510077597e+00 2.94 -5.430118671e+00 2.96 -5.347925913e+00 2.98 -5.263514670e+00 3.00 -5.176785801e+00 3.02 -5.088654146e+00 3.04 -4.998798497e+00 3.06 -4.907317024e+00 3.08 -4.814297399e+00 3.10 -4.719817772e+00 3.12 -4.623947905e+00 3.14 -4.526750526e+00 3.16 -4.428282937e+00 3.18 -4.328598941e+00 3.20 -4.227751153e+00 3.22 -4.125793748e+00 3.24 -4.022785721e+00 3.26 -3.918794685e+00 3.28 -3.813901258e+00 3.30 -3.708203999e+00 3.32 -3.601824847e+00 3.34 -3.494914891e+00 3.36 -3.387660238e+00 3.38 -3.280287574e+00 3.40 -3.173068910e+00 3.42 -3.066324837e+00 3.44 -2.960425506e+00 3.46 -2.855788499e+00 3.48 -2.752872796e+00 3.50 -2.652168241e+00 3.52 -2.554180279e+00 3.54 -2.459410260e+00 3.56 -2.368332277e+00 3.58 -2.281368187e+00 3.60 -2.198863078e+00 3.62 -2.121054890e+00 3.64 -2.046266755e+00 3.66 -1.966449680e+00 3.68 -1.894110787e+00 3.70 -1.836301853e+00 3.72 -1.782644404e+00 3.74 -1.732754408e+00 3.76 -1.686205773e+00 3.78 -1.642558183e+00 3.80 -1.601382543e+00 3.82 -1.562281788e+00 3.84 -1.524905702e+00 3.86 -1.488959209e+00 3.88 -1.454204542e+00 3.90 -1.420458318e+00 3.92 -1.387584995e+00 3.94 -1.355488334e+00 3.96 -1.324102329e+00 3.98 -1.293382779e+00 4.00 -1.263300205e+00 4.02 -1.233834422e+00 4.04 -1.204970723e+00 4.06 -1.176697401e+00 4.08 -1.149004282e+00 4.10 -1.121881927e+00 4.12 -1.095321233e+00 4.14 -1.069313255e+00 4.16 -1.043849134e+00 4.18 -1.018920075e+00 4.20 -9.945173379e-01 4.22 -9.706322390e-01 4.24 -9.472561537e-01 4.26 -9.243805179e-01 4.28 -9.019968314e-01 4.30 -8.800966602e-01 4.32 -8.586716386e-01 4.34 -8.377134718e-01 4.36 -8.172139380e-01 4.38 -7.971648905e-01 4.40 -7.775582594e-01 4.42 -7.583860537e-01 4.44 -7.396403629e-01 4.46 -7.213133587e-01 4.48 -7.033972965e-01 4.50 -6.858845166e-01 4.52 -6.687674456e-01 4.54 -6.520385978e-01 4.56 -6.356905761e-01 4.58 -6.197160728e-01 4.60 -6.041078708e-01 4.62 -5.888588444e-01 4.64 -5.739619596e-01 4.66 -5.594102752e-01 4.68 -5.451969430e-01 4.70 -5.313152084e-01 4.72 -5.177584106e-01 4.74 -5.045199833e-01 4.76 -4.915934540e-01 4.78 -4.789724453e-01 4.80 -4.666506740e-01 4.82 -4.546219515e-01 4.84 -4.428801838e-01 4.86 -4.314193709e-01 4.88 -4.202336074e-01 4.90 -4.093170812e-01 4.92 -3.986640741e-01 4.94 -3.882689610e-01 4.96 -3.781262095e-01 4.98 -3.682303793e-01 5.00 -3.585761221e-01 5.02 -3.491581807e-01 5.04 -3.399713885e-01 5.06 -3.310106687e-01 5.08 -3.222710340e-01 5.10 -3.137475855e-01 5.12 -3.054103917e-01 5.14 -2.955866692e-01 5.16 -2.773251070e-01 5.18 -2.447291017e-01 5.20 -2.217586687e-01 5.22 -2.160134623e-01 5.24 -2.104068537e-01 5.26 -2.049358820e-01 5.28 -1.995976343e-01 5.30 -1.943892465e-01 5.32 -1.893079021e-01 5.34 -1.843508329e-01 5.36 -1.795153178e-01 5.38 -1.747986834e-01 5.40 -1.701983031e-01 5.42 -1.657115970e-01 5.44 -1.613360313e-01 5.46 -1.570691185e-01 5.48 -1.529084163e-01 5.50 -1.488515276e-01 5.52 -1.448960999e-01 5.54 -1.410398249e-01 5.56 -1.372804382e-01 5.58 -1.336157186e-01 5.60 -1.300434876e-01 5.62 -1.265616092e-01 5.64 -1.231679890e-01 5.66 -1.198605740e-01 5.68 -1.166373518e-01 5.70 -1.134963505e-01 5.72 -1.104356376e-01 5.74 -1.074533200e-01 5.76 -1.045475430e-01 5.78 -1.017164902e-01 5.80 -9.895838238e-02 5.82 -9.627147764e-02 5.84 -9.365407026e-02 5.86 -9.110449045e-02 5.88 -8.862110369e-02 5.90 -8.620231021e-02 5.92 -8.358689728e-02 5.94 -7.755600279e-02 5.96 -6.060934885e-02 5.98 -2.776344867e-02 6.00 -1.121775863e-23