# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Tirumala-A-S-Shattock-O-Mason-D-R-et-al--W-H-He # implementation = 2026--Tirumala-A-S--W-H-He--LAMMPS--ipr1 # composition = HW2 # 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 2026-06-16 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 2.175311349e+03 0.82 1.926836224e+03 0.84 1.707278849e+03 0.86 1.512827781e+03 0.88 1.340304391e+03 0.90 1.186933228e+03 0.92 1.050458688e+03 0.94 9.288818218e+02 0.96 8.205865408e+02 0.98 7.250082052e+02 1.00 6.416740341e+02 1.02 5.689627919e+02 1.04 5.053002864e+02 1.06 4.491851760e+02 1.08 3.993987852e+02 1.10 3.552222461e+02 1.12 3.161258150e+02 1.14 2.814207446e+02 1.16 2.505246118e+02 1.18 2.230016443e+02 1.20 1.985358621e+02 1.22 1.768756262e+02 1.24 1.577063627e+02 1.26 1.407260505e+02 1.28 1.256657419e+02 1.30 1.122798032e+02 1.32 1.003400029e+02 1.34 8.964323784e+01 1.36 8.001538969e+01 1.38 7.130850639e+01 1.40 6.342875747e+01 1.42 5.631788988e+01 1.44 4.992974671e+01 1.46 4.419174280e+01 1.48 3.902546237e+01 1.50 3.435931089e+01 1.52 3.013053519e+01 1.54 2.628872301e+01 1.56 2.279994768e+01 1.58 1.963291862e+01 1.60 1.675908094e+01 1.62 1.416453504e+01 1.64 1.184512675e+01 1.66 9.786585243e+00 1.68 7.968735980e+00 1.70 6.368710109e+00 1.72 4.965864501e+00 1.74 3.737853419e+00 1.76 2.661963695e+00 1.78 1.714502127e+00 1.80 8.717233059e-01 1.82 1.118604834e-01 1.84 -5.841657339e-01 1.86 -1.230404495e+00 1.88 -1.832340865e+00 1.90 -2.385001904e+00 1.92 -2.879930964e+00 1.94 -3.317436056e+00 1.96 -3.701425553e+00 1.98 -4.038316737e+00 2.00 -4.333564656e+00 2.02 -4.591594199e+00 2.04 -4.815850044e+00 2.06 -5.009001620e+00 2.08 -5.173236640e+00 2.10 -5.311409871e+00 2.12 -5.426313502e+00 2.14 -5.518718873e+00 2.16 -5.587313055e+00 2.18 -5.631724579e+00 2.20 -5.652680462e+00 2.22 -5.651912167e+00 2.24 -5.631934210e+00 2.26 -5.593944160e+00 2.28 -5.528395568e+00 2.30 -5.430337888e+00 2.32 -5.305706320e+00 2.34 -5.165203118e+00 2.36 -5.020653962e+00 2.38 -4.882384191e+00 2.40 -4.757474119e+00 2.42 -4.648217196e+00 2.44 -4.552848559e+00 2.46 -4.466729775e+00 2.48 -4.387518497e+00 2.50 -4.316298895e+00 2.52 -4.252698169e+00 2.54 -4.194642109e+00 2.56 -4.140426941e+00 2.58 -4.090495604e+00 2.60 -4.045096943e+00 2.62 -4.003997759e+00 2.64 -3.966403597e+00 2.66 -3.930854152e+00 2.68 -3.895109948e+00 2.70 -3.856804976e+00 2.72 -3.816195591e+00 2.74 -3.774327084e+00 2.76 -3.731661862e+00 2.78 -3.688374645e+00 2.80 -3.644578525e+00 2.82 -3.600316551e+00 2.84 -3.555547495e+00 2.86 -3.510130650e+00 2.88 -3.464089658e+00 2.90 -3.417589017e+00 2.92 -3.370725240e+00 2.94 -3.323555349e+00 2.96 -3.276118161e+00 2.98 -3.228433444e+00 3.00 -3.180497522e+00 3.02 -3.132282607e+00 3.04 -3.083735557e+00 3.06 -3.034772303e+00 3.08 -2.985311050e+00 3.10 -2.935360108e+00 3.12 -2.884943545e+00 3.14 -2.834078271e+00 3.16 -2.782777388e+00 3.18 -2.731046524e+00 3.20 -2.678889136e+00 3.22 -2.626302776e+00 3.24 -2.573284212e+00 3.26 -2.519826083e+00 3.28 -2.465920090e+00 3.30 -2.411557123e+00 3.32 -2.356727178e+00 3.34 -2.301420893e+00 3.36 -2.245626226e+00 3.38 -2.189334113e+00 3.40 -2.132535994e+00 3.42 -2.075226374e+00 3.44 -2.017400482e+00 3.46 -1.959059236e+00 3.48 -1.900209080e+00 3.50 -1.840859649e+00 3.52 -1.781028504e+00 3.54 -1.720740904e+00 3.56 -1.660028934e+00 3.58 -1.598936110e+00 3.60 -1.537514877e+00 3.62 -1.475830149e+00 3.64 -1.413960019e+00 3.66 -1.351995352e+00 3.68 -1.290043006e+00 3.70 -1.228223218e+00 3.72 -1.166673051e+00 3.74 -1.105548418e+00 3.76 -1.044915089e+00 3.78 -9.840418354e-01 3.80 -9.305922255e-01 3.82 -8.803086058e-01 3.84 -8.153908923e-01 3.86 -7.369883769e-01 3.88 -6.607359584e-01 3.90 -5.955604207e-01 3.92 -5.440972327e-01 3.94 -5.058288095e-01 3.96 -4.787983389e-01 3.98 -4.606172451e-01 4.00 -4.487269474e-01 4.02 -4.404678196e-01 4.04 -4.332356473e-01 4.06 -4.259960641e-01 4.08 -4.186032165e-01 4.10 -4.108664952e-01 4.12 -4.026275221e-01 4.14 -3.937598556e-01 4.16 -3.841663734e-01 4.18 -3.737785077e-01 4.20 -3.625534940e-01 4.22 -3.504724636e-01 4.24 -3.375398219e-01 4.26 -3.237801477e-01 4.28 -3.092366005e-01 4.30 -2.939703474e-01 4.32 -2.780570243e-01 4.34 -2.615865503e-01 4.36 -2.446551118e-01 4.38 -2.272961127e-01 4.40 -2.098222645e-01 4.42 -1.930241098e-01 4.44 -1.757534446e-01 4.46 -1.569094022e-01 4.48 -1.372597770e-01 4.50 -1.183212347e-01 4.52 -1.008659125e-01 4.54 -8.517124429e-02 4.56 -7.126006882e-02 4.58 -5.904339697e-02 4.60 -4.838605218e-02 4.62 -3.913055738e-02 4.64 -3.110199179e-02 4.66 -2.410746776e-02 4.68 -1.806053416e-02 4.70 -1.296779930e-02 4.72 -8.818618281e-03 4.74 -5.579302695e-03 4.76 -3.191240122e-03 4.78 -1.569116570e-03 4.80 -5.990386813e-04 4.82 -1.367381712e-04 4.84 -5.707444455e-06 4.86 1.689805703e-13 4.88 1.689805703e-13 4.90 1.689805703e-13 4.92 1.689805703e-13 4.94 1.689805703e-13 4.96 1.689805703e-13 4.98 1.689805703e-13 5.00 1.689805703e-13 5.02 1.689805703e-13 5.04 1.689805703e-13 5.06 1.689805703e-13 5.08 1.689805703e-13 5.10 1.689805703e-13 5.12 1.689805703e-13 5.14 1.689805703e-13 5.16 1.689805703e-13 5.18 1.689805703e-13 5.20 1.689805703e-13 5.22 1.689805703e-13 5.24 1.689805703e-13 5.26 1.689805703e-13 5.28 1.689805703e-13 5.30 1.689805703e-13 5.32 1.689805703e-13 5.34 1.689805703e-13 5.36 1.689805703e-13 5.38 1.689805703e-13 5.40 1.689805703e-13 5.42 1.689805703e-13 5.44 1.689805703e-13 5.46 1.689805703e-13 5.48 1.689805703e-13 5.50 1.689805703e-13 5.52 1.689805703e-13 5.54 1.689805703e-13 5.56 1.689805703e-13 5.58 1.689805703e-13 5.60 1.689805703e-13 5.62 1.689805703e-13 5.64 1.689805703e-13 5.66 1.689805703e-13 5.68 1.689805703e-13 5.70 1.689805703e-13 5.72 1.689805703e-13 5.74 1.689805703e-13 5.76 1.689805703e-13 5.78 1.689805703e-13 5.80 1.689805703e-13 5.82 1.689805703e-13 5.84 1.689805703e-13 5.86 1.689805703e-13 5.88 1.689805703e-13 5.90 1.689805703e-13 5.92 1.689805703e-13 5.94 1.689805703e-13 5.96 1.689805703e-13 5.98 1.689805703e-13 6.00 1.689805703e-13