# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Mo2Zr # 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 2025-12-17 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 6.605595589e+02 0.98 6.064834473e+02 1.00 5.577478050e+02 1.02 5.133310543e+02 1.04 4.727917120e+02 1.06 4.357881661e+02 1.08 4.018838015e+02 1.10 3.713532812e+02 1.12 3.430454718e+02 1.14 3.166169836e+02 1.16 2.919003246e+02 1.18 2.689112887e+02 1.20 2.477898271e+02 1.22 2.283360122e+02 1.24 2.104523472e+02 1.26 1.940632265e+02 1.28 1.791570488e+02 1.30 1.656325689e+02 1.32 1.532992635e+02 1.34 1.418752863e+02 1.36 1.311368822e+02 1.38 1.211240316e+02 1.40 1.119039544e+02 1.42 1.034059388e+02 1.44 9.561938226e+01 1.46 8.837924694e+01 1.48 8.149430547e+01 1.50 7.511252114e+01 1.52 6.930881191e+01 1.54 6.393040247e+01 1.56 5.895985720e+01 1.58 5.430628749e+01 1.60 5.002380989e+01 1.62 4.597715607e+01 1.64 4.221796753e+01 1.66 3.874060817e+01 1.68 3.546566888e+01 1.70 3.239126042e+01 1.72 2.957854124e+01 1.74 2.704192341e+01 1.76 2.470449290e+01 1.78 2.247811261e+01 1.80 2.036980373e+01 1.82 1.844068846e+01 1.84 1.667754845e+01 1.86 1.505370932e+01 1.88 1.358597682e+01 1.90 1.230057508e+01 1.92 1.118040469e+01 1.94 1.017987093e+01 1.96 9.264774606e+00 1.98 8.421965518e+00 2.00 7.650816832e+00 2.02 6.765068531e+00 2.04 5.836980110e+00 2.06 4.963976603e+00 2.08 4.162387621e+00 2.10 3.440178500e+00 2.12 2.802479610e+00 2.14 2.199823232e+00 2.16 1.505307567e+00 2.18 7.998469736e-01 2.20 1.819237529e-01 2.22 -3.851215998e-01 2.24 -9.176549717e-01 2.26 -1.413581815e+00 2.28 -1.858170492e+00 2.30 -2.259271789e+00 2.32 -2.621458181e+00 2.34 -2.953286225e+00 2.36 -3.244951465e+00 2.38 -3.579598884e+00 2.40 -3.917887314e+00 2.42 -4.222334981e+00 2.44 -4.513529165e+00 2.46 -4.770114508e+00 2.48 -4.982974834e+00 2.50 -5.153353578e+00 2.52 -5.292416889e+00 2.54 -5.407024873e+00 2.56 -5.500017899e+00 2.58 -5.571563552e+00 2.60 -5.626358494e+00 2.62 -5.672999541e+00 2.64 -5.713904107e+00 2.66 -5.752270104e+00 2.68 -5.776490626e+00 2.70 -5.782763893e+00 2.72 -5.771578666e+00 2.74 -5.746080663e+00 2.76 -5.713122762e+00 2.78 -5.678417425e+00 2.80 -5.640927273e+00 2.82 -5.598205666e+00 2.84 -5.551304259e+00 2.86 -5.499554214e+00 2.88 -5.427012679e+00 2.90 -5.335267881e+00 2.92 -5.246784112e+00 2.94 -5.166892116e+00 2.96 -5.088310149e+00 2.98 -5.009602672e+00 3.00 -4.924053714e+00 3.02 -4.818661950e+00 3.04 -4.679949695e+00 3.06 -4.512066259e+00 3.08 -4.341045058e+00 3.10 -4.196951006e+00 3.12 -4.074680495e+00 3.14 -3.948334752e+00 3.16 -3.802445982e+00 3.18 -3.624053428e+00 3.20 -3.442398535e+00 3.22 -3.296947012e+00 3.24 -3.225622739e+00 3.26 -3.185418719e+00 3.28 -3.136041657e+00 3.30 -3.071605014e+00 3.32 -2.990940002e+00 3.34 -2.897308073e+00 3.36 -2.795587279e+00 3.38 -2.691093306e+00 3.40 -2.589981035e+00 3.42 -2.498583753e+00 3.44 -2.421438939e+00 3.46 -2.363172512e+00 3.48 -2.326397981e+00 3.50 -2.304942097e+00 3.52 -2.288017225e+00 3.54 -2.265981833e+00 3.56 -2.230874234e+00 3.58 -2.181611568e+00 3.60 -2.123777638e+00 3.62 -2.063905786e+00 3.64 -2.008466892e+00 3.66 -1.957955243e+00 3.68 -1.905469514e+00 3.70 -1.843191982e+00 3.72 -1.763762215e+00 3.74 -1.670236174e+00 3.76 -1.579698338e+00 3.78 -1.507920980e+00 3.80 -1.468656011e+00 3.82 -1.439532766e+00 3.84 -1.407945139e+00 3.86 -1.374440192e+00 3.88 -1.339605224e+00 3.90 -1.304221408e+00 3.92 -1.269183037e+00 3.94 -1.235132545e+00 3.96 -1.201915301e+00 3.98 -1.169223032e+00 4.00 -1.137077786e+00 4.02 -1.106018870e+00 4.04 -1.076659281e+00 4.06 -1.049668514e+00 4.08 -1.025665544e+00 4.10 -1.005141038e+00 4.12 -9.882454204e-01 4.14 -9.748250404e-01 4.16 -9.647143776e-01 4.18 -9.577379258e-01 4.20 -9.537227026e-01 4.22 -9.525477613e-01 4.24 -9.535135220e-01 4.26 -9.555697996e-01 4.28 -9.576395390e-01 4.30 -9.586235546e-01 4.32 -9.574068140e-01 4.34 -9.531113489e-01 4.36 -9.460539586e-01 4.38 -9.369256579e-01 4.40 -9.264430361e-01 4.42 -9.153442178e-01 4.44 -9.043872105e-01 4.46 -8.942400730e-01 4.48 -8.850360701e-01 4.50 -8.764757990e-01 4.52 -8.682260187e-01 4.54 -8.599478725e-01 4.56 -8.512946632e-01 4.58 -8.416967414e-01 4.60 -8.302848430e-01 4.62 -8.167599037e-01 4.64 -8.011620719e-01 4.66 -7.835316197e-01 4.68 -7.639318637e-01 4.70 -7.428949067e-01 4.72 -7.214209314e-01 4.74 -7.004114246e-01 4.76 -6.801939383e-01 4.78 -6.609385319e-01 4.80 -6.428325433e-01 4.82 -6.262464225e-01 4.84 -6.116527200e-01 4.86 -5.995183327e-01 4.88 -5.903400848e-01 4.90 -5.848339723e-01 4.92 -5.835310254e-01 4.94 -5.854985761e-01 4.96 -5.892866167e-01 4.98 -5.934476776e-01 5.00 -5.965402695e-01 5.02 -5.970405647e-01 5.04 -5.936275865e-01 5.06 -5.866413536e-01 5.08 -5.767678476e-01 5.10 -5.646911798e-01 5.12 -5.510923526e-01 5.14 -5.366799228e-01 5.16 -5.218879545e-01 5.18 -5.060802440e-01 5.20 -4.884719867e-01 5.22 -4.682783608e-01 5.24 -4.447130360e-01 5.26 -4.170582819e-01 5.28 -3.865768813e-01 5.30 -3.563484277e-01 5.32 -3.294223576e-01 5.34 -3.088703788e-01 5.36 -2.977833932e-01 5.38 -2.962141100e-01 5.40 -2.946638476e-01 5.42 -2.919787844e-01 5.44 -2.883350137e-01 5.46 -2.839573485e-01 5.48 -2.790702015e-01 5.50 -2.738976970e-01 5.52 -2.686639486e-01 5.54 -2.635995865e-01 5.56 -2.588711980e-01 5.58 -2.544807166e-01 5.60 -2.504178512e-01 5.62 -2.466744069e-01 5.64 -2.432421833e-01 5.66 -2.401110924e-01 5.68 -2.371805567e-01 5.70 -2.341244883e-01 5.72 -2.306429138e-01 5.74 -2.264430802e-01 5.76 -2.212383015e-01 5.78 -2.147460052e-01 5.80 -2.066874386e-01 5.82 -1.970369242e-01 5.84 -1.861811859e-01 5.86 -1.745322957e-01 5.88 -1.625017243e-01 5.90 -1.505017310e-01 5.92 -1.389462239e-01 5.94 -1.282261304e-01 5.96 -1.183069555e-01 5.98 -1.088351306e-01 6.00 -9.945268578e-02