# 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 = MoTa2 # 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 6.063242169e+02 0.98 5.380844020e+02 1.00 4.810760997e+02 1.02 4.344605714e+02 1.04 3.974548890e+02 1.06 3.659418294e+02 1.08 3.363516668e+02 1.10 3.087322854e+02 1.12 2.833884834e+02 1.14 2.597872061e+02 1.16 2.376472219e+02 1.18 2.173158459e+02 1.20 1.982872295e+02 1.22 1.804650346e+02 1.24 1.641270788e+02 1.26 1.492300748e+02 1.28 1.355902797e+02 1.30 1.231439894e+02 1.32 1.119154256e+02 1.34 1.018007207e+02 1.36 9.248508262e+01 1.38 8.389031170e+01 1.40 7.603336238e+01 1.42 6.889276708e+01 1.44 6.257494089e+01 1.46 5.690694645e+01 1.48 5.180756288e+01 1.50 4.724473952e+01 1.52 4.315236259e+01 1.54 3.944656797e+01 1.56 3.608219481e+01 1.58 3.299866376e+01 1.60 3.013724802e+01 1.62 2.748283363e+01 1.64 2.503627096e+01 1.66 2.278672188e+01 1.68 2.072853910e+01 1.70 1.888873739e+01 1.72 1.726381003e+01 1.74 1.579900298e+01 1.76 1.443753645e+01 1.78 1.316723924e+01 1.80 1.200004823e+01 1.82 1.093852046e+01 1.84 9.976871308e+00 1.86 9.090147641e+00 1.88 8.313563611e+00 1.90 7.626353740e+00 1.92 7.022247926e+00 1.94 6.483262911e+00 1.96 5.975471807e+00 1.98 5.447260081e+00 2.00 4.843812338e+00 2.02 4.245807137e+00 2.04 3.621642164e+00 2.06 2.996894746e+00 2.08 2.372078297e+00 2.10 1.746316220e+00 2.12 1.190763965e+00 2.14 5.185866683e-01 2.16 -2.271670135e-01 2.18 -1.130242657e+00 2.20 -1.941220247e+00 2.22 -2.587487849e+00 2.24 -3.112521596e+00 2.26 -3.549797108e+00 2.28 -3.917648463e+00 2.30 -4.237209139e+00 2.32 -4.518205948e+00 2.34 -4.768365866e+00 2.36 -4.999699825e+00 2.38 -5.219718939e+00 2.40 -5.427839401e+00 2.42 -5.626676719e+00 2.44 -5.816546203e+00 2.46 -5.995474780e+00 2.48 -6.164333078e+00 2.50 -6.324214510e+00 2.52 -6.493667875e+00 2.54 -6.642275472e+00 2.56 -6.768832286e+00 2.58 -6.878760779e+00 2.60 -6.974021560e+00 2.62 -7.057991252e+00 2.64 -7.117472942e+00 2.66 -7.146596142e+00 2.68 -7.162191454e+00 2.70 -7.168043388e+00 2.72 -7.163671365e+00 2.74 -7.151183123e+00 2.76 -7.132855695e+00 2.78 -7.103707768e+00 2.80 -7.051623743e+00 2.82 -6.986870056e+00 2.84 -6.914692431e+00 2.86 -6.835435082e+00 2.88 -6.753747765e+00 2.90 -6.676039558e+00 2.92 -6.605803965e+00 2.94 -6.542453915e+00 2.96 -6.484345282e+00 2.98 -6.429420409e+00 3.00 -6.373971824e+00 3.02 -6.312952739e+00 3.04 -6.240905508e+00 3.06 -6.154403976e+00 3.08 -6.054947263e+00 3.10 -5.949816993e+00 3.12 -5.842012993e+00 3.14 -5.728692454e+00 3.16 -5.607605811e+00 3.18 -5.472387079e+00 3.20 -5.331687187e+00 3.22 -5.206615493e+00 3.24 -5.121549976e+00 3.26 -5.054485489e+00 3.28 -4.985085651e+00 3.30 -4.913235121e+00 3.32 -4.838638031e+00 3.34 -4.761219040e+00 3.36 -4.680843740e+00 3.38 -4.597202473e+00 3.40 -4.509921696e+00 3.42 -4.419008952e+00 3.44 -4.325538420e+00 3.46 -4.232000860e+00 3.48 -4.142183767e+00 3.50 -4.059445673e+00 3.52 -3.977122515e+00 3.54 -3.880563129e+00 3.56 -3.757852564e+00 3.58 -3.615805279e+00 3.60 -3.471114659e+00 3.62 -3.336500964e+00 3.64 -3.218161994e+00 3.66 -3.110098578e+00 3.68 -3.003827013e+00 3.70 -2.891830423e+00 3.72 -2.767699600e+00 3.74 -2.636314080e+00 3.76 -2.514735481e+00 3.78 -2.419173550e+00 3.80 -2.362552860e+00 3.82 -2.321834219e+00 3.84 -2.283227101e+00 3.86 -2.245006632e+00 3.88 -2.205680589e+00 3.90 -2.164547493e+00 3.92 -2.121054903e+00 3.94 -2.074893674e+00 3.96 -2.026535127e+00 3.98 -1.976631989e+00 4.00 -1.925815552e+00 4.02 -1.874507631e+00 4.04 -1.823213931e+00 4.06 -1.772408645e+00 4.08 -1.722356508e+00 4.10 -1.672834792e+00 4.12 -1.624114074e+00 4.14 -1.577581478e+00 4.16 -1.534612016e+00 4.18 -1.496037493e+00 4.20 -1.461456292e+00 4.22 -1.429963416e+00 4.24 -1.400643448e+00 4.26 -1.372561600e+00 4.28 -1.344866683e+00 4.30 -1.316761597e+00 4.32 -1.287472220e+00 4.34 -1.256438463e+00 4.36 -1.224276509e+00 4.38 -1.192031267e+00 4.40 -1.160812589e+00 4.42 -1.131777717e+00 4.44 -1.106099333e+00 4.46 -1.084187203e+00 4.48 -1.064660584e+00 4.50 -1.046243356e+00 4.52 -1.027686680e+00 4.54 -1.007737465e+00 4.56 -9.851639802e-01 4.58 -9.594787367e-01 4.60 -9.313785993e-01 4.62 -9.017302186e-01 4.64 -8.714572192e-01 4.66 -8.414713894e-01 4.68 -8.126601505e-01 4.70 -7.856711739e-01 4.72 -7.609199626e-01 4.74 -7.388033075e-01 4.76 -7.196297992e-01 4.78 -7.036513872e-01 4.80 -6.910841255e-01 4.82 -6.817374694e-01 4.84 -6.751794166e-01 4.86 -6.709739176e-01 4.88 -6.684339449e-01 4.90 -6.664328701e-01 4.92 -6.638964813e-01 4.94 -6.602318846e-01 4.96 -6.550107867e-01 4.98 -6.477918506e-01 5.00 -6.381632624e-01 5.02 -6.265132664e-01 5.04 -6.137301431e-01 5.06 -6.002028858e-01 5.08 -5.862382485e-01 5.10 -5.721602147e-01 5.12 -5.582973250e-01 5.14 -5.448356006e-01 5.16 -5.312363099e-01 5.18 -5.169881873e-01 5.20 -5.016196952e-01 5.22 -4.846584980e-01 5.24 -4.656317505e-01 5.26 -4.440913226e-01 5.28 -4.203874877e-01 5.30 -3.959889832e-01 5.32 -3.724507897e-01 5.34 -3.513241668e-01 5.36 -3.341590736e-01 5.38 -3.211192698e-01 5.40 -3.080781815e-01 5.42 -2.947547457e-01 5.44 -2.813867250e-01 5.46 -2.682205374e-01 5.48 -2.555037215e-01 5.50 -2.434847044e-01 5.52 -2.324122950e-01 5.54 -2.225288043e-01 5.56 -2.140059362e-01 5.58 -2.069756109e-01 5.60 -2.015687771e-01 5.62 -1.979159166e-01 5.64 -1.961470958e-01 5.66 -1.963927729e-01 5.68 -1.986741309e-01 5.70 -2.024954612e-01 5.72 -2.072010613e-01 5.74 -2.121347076e-01 5.76 -2.166393805e-01 5.78 -2.200575091e-01 5.80 -2.217326728e-01 5.82 -2.212912329e-01 5.84 -2.189922631e-01 5.86 -2.151909118e-01 5.88 -2.102427728e-01 5.90 -2.045037031e-01 5.92 -1.983293831e-01 5.94 -1.920545273e-01 5.96 -1.855446427e-01 5.98 -1.781642269e-01 6.00 -1.692489795e-01