# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr2 # 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 2022-05-24 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 2.006177324e+03 0.86 1.837532379e+03 0.88 1.684421092e+03 0.90 1.545059987e+03 0.92 1.417819074e+03 0.94 1.301635275e+03 0.96 1.195390732e+03 0.98 1.098034669e+03 1.00 1.008827644e+03 1.02 9.270565127e+02 1.04 8.521776415e+02 1.06 7.837238234e+02 1.08 7.211709166e+02 1.10 6.639810569e+02 1.12 6.116926072e+02 1.14 5.638892086e+02 1.16 5.201685715e+02 1.18 4.800771957e+02 1.20 4.432982783e+02 1.22 4.095711319e+02 1.24 3.786592417e+02 1.26 3.503355789e+02 1.28 3.243122958e+02 1.30 3.003382804e+02 1.32 2.782325940e+02 1.34 2.578336596e+02 1.36 2.389868877e+02 1.38 2.215470044e+02 1.40 2.053724088e+02 1.42 1.903221243e+02 1.44 1.762706633e+02 1.46 1.631386672e+02 1.48 1.508499646e+02 1.50 1.393300281e+02 1.52 1.285260579e+02 1.54 1.183993615e+02 1.56 1.089279363e+02 1.58 1.000823877e+02 1.60 9.183630656e+01 1.62 8.416553848e+01 1.64 7.703401672e+01 1.66 7.039130458e+01 1.68 6.420521980e+01 1.70 5.844618737e+01 1.72 5.309014217e+01 1.74 4.811700309e+01 1.76 4.350250649e+01 1.78 3.922184375e+01 1.80 3.525383877e+01 1.82 3.157884980e+01 1.84 2.817855185e+01 1.86 2.503563794e+01 1.88 2.213368014e+01 1.90 1.945735789e+01 1.92 1.699290066e+01 1.94 1.472839137e+01 1.96 1.265249200e+01 1.98 1.075701254e+01 2.00 9.031775148e+00 2.02 7.449187618e+00 2.04 5.998014377e+00 2.06 4.670133715e+00 2.08 3.457866998e+00 2.10 2.354484046e+00 2.12 1.353697752e+00 2.14 4.494710912e-01 2.16 -3.640399216e-01 2.18 -1.092667303e+00 2.20 -1.742596221e+00 2.22 -2.318946158e+00 2.24 -2.826507297e+00 2.26 -3.271006251e+00 2.28 -3.657978057e+00 2.30 -3.992782782e+00 2.32 -4.280905568e+00 2.34 -4.527732660e+00 2.36 -4.738390443e+00 2.38 -4.917851200e+00 2.40 -5.070769549e+00 2.42 -5.201375695e+00 2.44 -5.313683005e+00 2.46 -5.410231518e+00 2.48 -5.492325442e+00 2.50 -5.561150291e+00 2.52 -5.617807878e+00 2.54 -5.663323690e+00 2.56 -5.698653712e+00 2.58 -5.724673143e+00 2.60 -5.742176628e+00 2.62 -5.751879629e+00 2.64 -5.754446686e+00 2.66 -5.750496190e+00 2.68 -5.740568287e+00 2.70 -5.724973580e+00 2.72 -5.701198720e+00 2.74 -5.668233078e+00 2.76 -5.626031038e+00 2.78 -5.574459371e+00 2.80 -5.513297400e+00 2.82 -5.442510816e+00 2.84 -5.367190297e+00 2.86 -5.289830526e+00 2.88 -5.210894585e+00 2.90 -5.130485760e+00 2.92 -5.048647992e+00 2.94 -4.965424055e+00 2.96 -4.880855648e+00 2.98 -4.794983488e+00 3.00 -4.707847393e+00 3.02 -4.619486361e+00 3.04 -4.529938651e+00 3.06 -4.439241855e+00 3.08 -4.347432977e+00 3.10 -4.254548501e+00 3.12 -4.160624468e+00 3.14 -4.065696553e+00 3.16 -3.969800141e+00 3.18 -3.872970408e+00 3.20 -3.775242415e+00 3.22 -3.676651201e+00 3.24 -3.577231886e+00 3.26 -3.477019799e+00 3.28 -3.376050608e+00 3.30 -3.274365081e+00 3.32 -3.172049841e+00 3.34 -3.069218057e+00 3.36 -2.965984368e+00 3.38 -2.862464906e+00 3.40 -2.758777697e+00 3.42 -2.655043156e+00 3.44 -2.551384708e+00 3.46 -2.447929574e+00 3.48 -2.344809786e+00 3.50 -2.242163500e+00 3.52 -2.140136730e+00 3.54 -2.038885622e+00 3.56 -1.938579549e+00 3.58 -1.839405035e+00 3.60 -1.741557864e+00 3.62 -1.645236137e+00 3.64 -1.550669440e+00 3.66 -1.458154082e+00 3.68 -1.368078095e+00 3.70 -1.280955706e+00 3.72 -1.197473594e+00 3.74 -1.118513748e+00 3.76 -1.045202854e+00 3.78 -9.790885909e-01 3.80 -9.222065374e-01 3.82 -8.746867298e-01 3.84 -8.307294209e-01 3.86 -7.906757592e-01 3.88 -7.526499902e-01 3.90 -7.101578184e-01 3.92 -6.601201218e-01 3.94 -6.022679205e-01 3.96 -5.414659865e-01 3.98 -4.827776413e-01 4.00 -4.288558163e-01 4.02 -3.808253724e-01 4.04 -3.389078059e-01 4.06 -3.028584074e-01 4.08 -2.722692033e-01 4.10 -2.467795137e-01 4.12 -2.258269794e-01 4.14 -2.057737695e-01 4.16 -1.857915599e-01 4.18 -1.658372736e-01 4.20 -1.459404266e-01 4.22 -1.262440023e-01 4.24 -1.070192245e-01 4.26 -8.863374761e-02 4.28 -7.145503601e-02 4.30 -5.587266872e-02 4.32 -4.230243905e-02 4.34 -3.105562856e-02 4.36 -2.242452317e-02 4.38 -1.670114750e-02 4.40 -1.390425897e-02 4.42 -1.262632173e-02 4.44 -1.142105889e-02 4.46 -1.028749289e-02 4.48 -9.224862396e-03 4.50 -8.232406056e-03 4.52 -7.309362529e-03 4.54 -6.454970471e-03 4.56 -5.668468538e-03 4.58 -4.949064542e-03 4.60 -4.294947286e-03 4.62 -3.703077508e-03 4.64 -3.170342836e-03 4.66 -2.693630894e-03 4.68 -2.269829309e-03 4.70 -1.895825707e-03 4.72 -1.568507715e-03 4.74 -1.284762957e-03 4.76 -1.041479061e-03 4.78 -8.355436522e-04 4.80 -6.638443565e-04 4.82 -5.232688003e-04 4.84 -4.107046095e-04 4.86 -3.230394102e-04 4.88 -2.571608285e-04 4.90 -2.099564904e-04 4.92 -1.783140220e-04 4.94 -1.591210494e-04 4.96 -1.492651986e-04 4.98 -1.456340957e-04 5.00 -1.451153666e-04 5.02 -1.451153667e-04 5.04 -1.451153667e-04 5.06 -1.451153667e-04 5.08 -1.451153667e-04 5.10 -1.451153667e-04 5.12 -1.451153667e-04 5.14 -1.451153667e-04 5.16 -1.451153667e-04 5.18 -1.451153667e-04 5.20 -1.451153667e-04 5.22 -1.451153667e-04 5.24 -1.451153667e-04 5.26 -1.451153667e-04 5.28 -1.451153667e-04 5.30 -1.451153667e-04 5.32 -1.451153667e-04 5.34 -1.451153667e-04 5.36 -1.451153667e-04 5.38 -1.451153667e-04 5.40 -1.451153667e-04 5.42 -1.451153667e-04 5.44 -1.451153667e-04 5.46 -1.451153667e-04 5.48 -1.451153667e-04 5.50 -1.451153667e-04 5.52 -1.451153667e-04 5.54 -1.451153667e-04 5.56 -1.451153667e-04 5.58 -1.451153667e-04 5.60 -1.451153667e-04 5.62 -1.451153667e-04 5.64 -1.451153667e-04 5.66 -1.451153667e-04 5.68 -1.451153667e-04 5.70 -1.451153667e-04 5.72 -1.451153667e-04 5.74 -1.451153667e-04 5.76 -1.451153667e-04 5.78 -1.451153667e-04 5.80 -1.451153667e-04 5.82 -1.451153667e-04 5.84 -1.451153667e-04 5.86 -1.451153667e-04 5.88 -1.451153667e-04 5.90 -1.451153667e-04 5.92 -1.451153667e-04 5.94 -1.451153667e-04 5.96 -1.451153667e-04 5.98 -1.451153667e-04 6.00 -1.451153667e-04