# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-W # implementation = 2025--Sharifi-H--Cr-W--LAMMPS--ipr1 # composition = CrW2 # 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 2025-07-01 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 1.197180982e+03 0.92 1.099152240e+03 0.94 1.010047938e+03 0.96 9.289477985e+02 0.98 8.550389390e+02 1.00 7.876018539e+02 1.02 7.259984186e+02 1.04 6.696689982e+02 1.06 6.222537555e+02 1.08 5.853627231e+02 1.10 5.556478059e+02 1.12 5.302816649e+02 1.14 5.051477308e+02 1.16 4.798204472e+02 1.18 4.545454725e+02 1.20 4.295184873e+02 1.22 4.048973912e+02 1.24 3.808107194e+02 1.26 3.573633605e+02 1.28 3.346405099e+02 1.30 3.127104724e+02 1.32 2.916267189e+02 1.34 2.714294999e+02 1.36 2.521471875e+02 1.38 2.337974639e+02 1.40 2.163884164e+02 1.42 1.999195805e+02 1.44 1.843829527e+02 1.46 1.697639647e+02 1.48 1.560424247e+02 1.50 1.431934170e+02 1.52 1.311881496e+02 1.54 1.199947472e+02 1.56 1.095789813e+02 1.58 9.990492819e+01 1.60 9.093557275e+01 1.62 8.263333702e+01 1.64 7.496054082e+01 1.66 6.787979816e+01 1.68 6.135435086e+01 1.70 5.534834582e+01 1.72 4.982705957e+01 1.74 4.475707340e+01 1.76 4.010640662e+01 1.78 3.584461146e+01 1.80 3.194283629e+01 1.82 2.837386196e+01 1.84 2.511210532e+01 1.86 2.213360647e+01 1.88 1.941600058e+01 1.90 1.693847628e+01 1.92 1.468172330e+01 1.94 1.262787188e+01 1.96 1.076042604e+01 1.98 9.064167026e+00 2.00 7.524988974e+00 2.02 6.129812513e+00 2.04 4.866541574e+00 2.06 3.724016335e+00 2.08 2.691960740e+00 2.10 1.760928429e+00 2.12 9.222464894e-01 2.14 1.679507461e-01 2.16 -5.092716590e-01 2.18 -1.116134475e+00 2.20 -1.658800484e+00 2.22 -2.142925761e+00 2.24 -2.573700362e+00 2.26 -2.955885854e+00 2.28 -3.293849798e+00 2.30 -3.591597495e+00 2.32 -3.852801257e+00 2.34 -4.080827303e+00 2.36 -4.278760551e+00 2.38 -4.449427415e+00 2.40 -4.595414523e+00 2.42 -4.719087698e+00 2.44 -4.822613425e+00 2.46 -4.907975394e+00 2.48 -4.976989487e+00 2.50 -5.031317541e+00 2.52 -5.072480002e+00 2.54 -5.101867547e+00 2.56 -5.120751682e+00 2.58 -5.130294378e+00 2.60 -5.131556775e+00 2.62 -5.125475130e+00 2.64 -5.112766643e+00 2.66 -5.094059845e+00 2.68 -5.069940511e+00 2.70 -5.040951294e+00 2.72 -5.007590729e+00 2.74 -4.970311624e+00 2.76 -4.929519075e+00 2.78 -4.885568430e+00 2.80 -4.838763736e+00 2.82 -4.789357305e+00 2.84 -4.737551112e+00 2.86 -4.683500631e+00 2.88 -4.627321446e+00 2.90 -4.569098555e+00 2.92 -4.508897727e+00 2.94 -4.446777790e+00 2.96 -4.382802399e+00 2.98 -4.317049800e+00 3.00 -4.249619429e+00 3.02 -4.180634745e+00 3.04 -4.110242355e+00 3.06 -4.038608120e+00 3.08 -3.965911307e+00 3.10 -3.892337952e+00 3.12 -3.818074523e+00 3.14 -3.743302608e+00 3.16 -3.668195022e+00 3.18 -3.592913398e+00 3.20 -3.517607048e+00 3.22 -3.442412781e+00 3.24 -3.367455324e+00 3.26 -3.292848064e+00 3.28 -3.218693877e+00 3.30 -3.145085952e+00 3.32 -3.072108530e+00 3.34 -2.999837579e+00 3.36 -2.928341387e+00 3.38 -2.857681109e+00 3.40 -2.787911264e+00 3.42 -2.719080204e+00 3.44 -2.651230548e+00 3.46 -2.584399591e+00 3.48 -2.518619688e+00 3.50 -2.453918614e+00 3.52 -2.390319898e+00 3.54 -2.327843143e+00 3.56 -2.266504320e+00 3.58 -2.206316048e+00 3.60 -2.147287851e+00 3.62 -2.089426407e+00 3.64 -2.032735771e+00 3.66 -1.977217591e+00 3.68 -1.922871309e+00 3.70 -1.869694345e+00 3.72 -1.817682275e+00 3.74 -1.766828991e+00 3.76 -1.717126855e+00 3.78 -1.668566843e+00 3.80 -1.621138672e+00 3.82 -1.574830933e+00 3.84 -1.529631195e+00 3.86 -1.485526123e+00 3.88 -1.442501571e+00 3.90 -1.400542677e+00 3.92 -1.359633952e+00 3.94 -1.319759355e+00 3.96 -1.280902371e+00 3.98 -1.243046080e+00 4.00 -1.206173219e+00 4.02 -1.170266244e+00 4.04 -1.135307381e+00 4.06 -1.101278680e+00 4.08 -1.068162058e+00 4.10 -1.035939346e+00 4.12 -1.004592324e+00 4.14 -9.741027612e-01 4.16 -9.444524459e-01 4.18 -9.156232178e-01 4.20 -8.875969949e-01 4.22 -8.603557990e-01 4.24 -8.338817785e-01 4.26 -8.076443614e-01 4.28 -7.714682180e-01 4.30 -6.989630912e-01 4.32 -5.864052669e-01 4.34 -5.428290143e-01 4.36 -5.268616343e-01 4.38 -5.113246393e-01 4.40 -4.962084180e-01 4.42 -4.815034630e-01 4.44 -4.672003771e-01 4.46 -4.532898792e-01 4.48 -4.397628091e-01 4.50 -4.266101322e-01 4.52 -4.138229435e-01 4.54 -4.013924709e-01 4.56 -3.893100784e-01 4.58 -3.775672685e-01 4.60 -3.661556845e-01 4.62 -3.550671121e-01 4.64 -3.442934811e-01 4.66 -3.338268661e-01 4.68 -3.236594877e-01 4.70 -3.137837130e-01 4.72 -3.041920554e-01 4.74 -2.948771751e-01 4.76 -2.858318787e-01 4.78 -2.770491188e-01 4.80 -2.685219934e-01 4.82 -2.602437452e-01 4.84 -2.522077604e-01 4.86 -2.444075681e-01 4.88 -2.368368386e-01 4.90 -2.294893823e-01 4.92 -2.216613075e-01 4.94 -2.047437144e-01 4.96 -1.589142059e-01 4.98 -7.178814447e-02 5.00 -5.104374985e-24 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00