# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Ta-Cu # implementation = 2004--Zhou-X-W--Ta-Cu--LAMMPS--ipr2 # composition = Cu2Ta # 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 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 4.174782684e+02 1.00 3.827550476e+02 1.02 3.511376762e+02 1.04 3.223139056e+02 1.06 2.959972690e+02 1.08 2.719383938e+02 1.10 2.499220484e+02 1.12 2.297566981e+02 1.14 2.112675409e+02 1.16 1.942966443e+02 1.18 1.787057197e+02 1.20 1.643755350e+02 1.22 1.512010457e+02 1.24 1.390857345e+02 1.26 1.279384682e+02 1.28 1.176729591e+02 1.30 1.082089883e+02 1.32 9.947475874e+01 1.34 9.140825294e+01 1.36 8.395600140e+01 1.38 7.707067667e+01 1.40 7.070958693e+01 1.42 6.483408544e+01 1.44 5.940885112e+01 1.46 5.440071799e+01 1.48 4.977751936e+01 1.50 4.550747876e+01 1.52 4.155935843e+01 1.54 3.790322492e+01 1.56 3.451146746e+01 1.58 3.135972660e+01 1.60 2.842749246e+01 1.62 2.569818026e+01 1.64 2.315896916e+01 1.66 2.080417361e+01 1.68 1.862541526e+01 1.70 1.661302414e+01 1.72 1.475731574e+01 1.74 1.304848786e+01 1.76 1.147672953e+01 1.78 1.003253990e+01 1.80 8.706945972e+00 1.82 7.491519930e+00 1.84 6.378381781e+00 1.86 5.360159949e+00 1.88 4.429917068e+00 1.90 3.581049857e+00 1.92 2.807186686e+00 1.94 2.102115247e+00 1.96 1.459770247e+00 1.98 8.742897689e-01 2.00 3.401321066e-01 2.02 -1.477735038e-01 2.04 -5.938807313e-01 2.06 -1.001931588e+00 2.08 -1.374947219e+00 2.10 -1.715306948e+00 2.12 -2.024887972e+00 2.14 -2.305225342e+00 2.16 -2.557658948e+00 2.18 -2.783288005e+00 2.20 -2.983447303e+00 2.22 -3.159738341e+00 2.24 -3.313845930e+00 2.26 -3.447560246e+00 2.28 -3.562780863e+00 2.30 -3.661013013e+00 2.32 -3.743201978e+00 2.34 -3.810577390e+00 2.36 -3.864683960e+00 2.38 -3.907270873e+00 2.40 -3.940135995e+00 2.42 -3.964966117e+00 2.44 -3.983212977e+00 2.46 -3.996026946e+00 2.48 -4.004248709e+00 2.50 -4.008444913e+00 2.52 -4.008966548e+00 2.54 -4.006014628e+00 2.56 -3.999699880e+00 2.58 -3.990092298e+00 2.60 -3.977358142e+00 2.62 -3.962053290e+00 2.64 -3.943925784e+00 2.66 -3.922707174e+00 2.68 -3.898262559e+00 2.70 -3.870578244e+00 2.72 -3.839742428e+00 2.74 -3.805918852e+00 2.76 -3.769315861e+00 2.78 -3.730170583e+00 2.80 -3.688757736e+00 2.82 -3.645322096e+00 2.84 -3.600064291e+00 2.86 -3.553148368e+00 2.88 -3.504713996e+00 2.90 -3.454888998e+00 2.92 -3.403799447e+00 2.94 -3.351576011e+00 2.96 -3.298356484e+00 2.98 -3.244285158e+00 3.00 -3.189509979e+00 3.02 -3.134178449e+00 3.04 -3.078433064e+00 3.06 -3.022406843e+00 3.08 -2.966219335e+00 3.10 -2.909973280e+00 3.12 -2.853752052e+00 3.14 -2.797617924e+00 3.16 -2.741611218e+00 3.18 -2.685750368e+00 3.20 -2.630032910e+00 3.22 -2.574437728e+00 3.24 -2.518927690e+00 3.26 -2.463453682e+00 3.28 -2.407958917e+00 3.30 -2.352383535e+00 3.32 -2.296669020e+00 3.34 -2.240761769e+00 3.36 -2.184616923e+00 3.38 -2.128198395e+00 3.40 -2.071480315e+00 3.42 -2.014445905e+00 3.44 -1.957085764e+00 3.46 -1.899395664e+00 3.48 -1.841374274e+00 3.50 -1.783021247e+00 3.52 -1.724335998e+00 3.54 -1.665317453e+00 3.56 -1.605964905e+00 3.58 -1.546280067e+00 3.60 -1.486270259e+00 3.62 -1.425952616e+00 3.64 -1.365359100e+00 3.66 -1.304541999e+00 3.68 -1.243579496e+00 3.70 -1.182580796e+00 3.72 -1.121690189e+00 3.74 -1.061089390e+00 3.76 -1.000997503e+00 3.78 -9.416680274e-01 3.80 -8.833826004e-01 3.82 -8.264414649e-01 3.84 -7.711511275e-01 3.86 -7.178101258e-01 3.88 -6.666942189e-01 3.90 -6.180425177e-01 3.92 -5.720458276e-01 3.94 -5.288395502e-01 3.96 -4.884986681e-01 3.98 -4.510390951e-01 4.00 -4.164215869e-01 4.02 -3.845586870e-01 4.04 -3.553234254e-01 4.06 -3.285587432e-01 4.08 -3.040867858e-01 4.10 -2.817174421e-01 4.12 -2.612557517e-01 4.14 -2.425080228e-01 4.16 -2.252866679e-01 4.18 -2.094138729e-01 4.20 -1.947242784e-01 4.22 -1.810668687e-01 4.24 -1.683062506e-01 4.26 -1.563234750e-01 4.28 -1.450164998e-01 4.30 -1.343003624e-01 4.32 -1.241070547e-01 4.34 -1.143847865e-01 4.36 -1.050973448e-01 4.38 -9.622372910e-02 4.40 -8.775524595e-02 4.42 -7.969330360e-02 4.44 -7.204679708e-02 4.46 -6.482919810e-02 4.48 -5.805557306e-02 4.50 -5.173977897e-02 4.52 -4.589207474e-02 4.54 -4.051733583e-02 4.56 -3.561396803e-02 4.58 -3.117354468e-02 4.60 -2.718109313e-02 4.62 -2.361588791e-02 4.64 -2.045256980e-02 4.66 -1.766242493e-02 4.68 -1.521468982e-02 4.70 -1.307744276e-02 4.72 -1.121921234e-02 4.74 -9.609929966e-03 4.76 -8.220970617e-03 4.78 -7.025636924e-03 4.80 -5.999443933e-03 4.82 -5.120244427e-03 4.84 -4.368234348e-03 4.86 -3.725873283e-03 4.88 -3.177749029e-03 4.90 -2.710409102e-03 4.92 -2.312176425e-03 4.94 -1.972961614e-03 4.96 -1.684080341e-03 4.98 -1.438081160e-03 5.00 -1.228586944e-03 5.02 -1.050151400e-03 5.04 -8.981310021e-04 5.06 -7.685718959e-04 5.08 -6.581108964e-04 5.10 -5.638894186e-04 5.12 -4.834790760e-04 5.14 -4.148176535e-04 5.16 -3.561542137e-04 5.18 -3.060021777e-04 5.20 -2.630993177e-04 5.22 -2.263737089e-04 5.24 -1.949147963e-04 5.26 -1.679488404e-04 5.28 -1.448180956e-04 5.30 -1.249631669e-04 5.32 -1.079080650e-04 5.34 -9.324755175e-05 5.36 -8.063642676e-05 5.38 -6.978045652e-05 5.40 -6.042869321e-05 5.42 -5.236696993e-05 5.44 -4.541239015e-05 5.46 -3.940865769e-05 5.48 -3.422211745e-05 5.50 -2.973839741e-05 5.52 -2.585955910e-05 5.54 -2.244219006e-05 5.56 -1.954119521e-05 5.58 -1.702636638e-05 5.60 -1.484482371e-05 5.62 -1.295112721e-05 5.64 -1.130620287e-05 5.66 -9.876427412e-06 5.68 -8.632848022e-06 5.70 -7.550516384e-06 5.72 -6.607920104e-06 5.74 -5.786496885e-06 5.76 -5.070219143e-06 5.78 -4.445238594e-06 5.80 -3.899581940e-06 5.82 -3.422890156e-06 5.84 -3.006194970e-06 5.86 -2.641727085e-06 5.88 -2.322751533e-06 5.90 -2.043426237e-06 5.92 -1.798680417e-06 5.94 -1.584109988e-06 5.96 -1.395887516e-06 5.98 -1.230684655e-06 6.00 -1.085605295e-06