# 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--ipr1 # 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 4.174717024e+02 1.00 3.827489826e+02 1.02 3.511320809e+02 1.04 3.223087930e+02 1.06 2.959925968e+02 1.08 2.719340974e+02 1.10 2.499181075e+02 1.12 2.297530198e+02 1.14 2.112641357e+02 1.16 1.942935567e+02 1.18 1.787029011e+02 1.20 1.643729323e+02 1.22 1.511986315e+02 1.24 1.390835094e+02 1.26 1.279365225e+02 1.28 1.176711839e+02 1.30 1.082073476e+02 1.32 9.947329906e+01 1.34 9.140695709e+01 1.36 8.395483326e+01 1.38 7.706965623e+01 1.40 7.070869773e+01 1.42 6.483332846e+01 1.44 5.940815877e+01 1.46 5.440013862e+01 1.48 4.977704632e+01 1.50 4.550707446e+01 1.52 4.155903687e+01 1.54 3.790298482e+01 1.56 3.451130333e+01 1.58 3.135961514e+01 1.60 2.842745645e+01 1.62 2.569820149e+01 1.64 2.315903464e+01 1.66 2.080421265e+01 1.68 1.862544551e+01 1.70 1.661304764e+01 1.72 1.475732969e+01 1.74 1.304848935e+01 1.76 1.147673426e+01 1.78 1.003254307e+01 1.80 8.706947534e+00 1.82 7.491521059e+00 1.84 6.378382948e+00 1.86 5.360162050e+00 1.88 4.429920686e+00 1.90 3.581052156e+00 1.92 2.807186427e+00 1.94 2.102117165e+00 1.96 1.459772094e+00 1.98 8.742903485e-01 2.00 3.401332245e-01 2.02 -1.477720623e-01 2.04 -5.938836200e-01 2.06 -1.001930800e+00 2.08 -1.374947203e+00 2.10 -1.715306538e+00 2.12 -2.024886195e+00 2.14 -2.305223877e+00 2.16 -2.557658983e+00 2.18 -2.783289088e+00 2.20 -2.983446009e+00 2.22 -3.159736483e+00 2.24 -3.313844864e+00 2.26 -3.447558399e+00 2.28 -3.562780285e+00 2.30 -3.661013787e+00 2.32 -3.743202082e+00 2.34 -3.810577536e+00 2.36 -3.864683321e+00 2.38 -3.907269834e+00 2.40 -3.940135221e+00 2.42 -3.964966217e+00 2.44 -3.983212228e+00 2.46 -3.996026547e+00 2.48 -4.004248285e+00 2.50 -4.008444178e+00 2.52 -4.008965929e+00 2.54 -4.006014224e+00 2.56 -3.999699607e+00 2.58 -3.990091987e+00 2.60 -3.977357624e+00 2.62 -3.962053192e+00 2.64 -3.943925544e+00 2.66 -3.922706969e+00 2.68 -3.898262379e+00 2.70 -3.870578139e+00 2.72 -3.839742228e+00 2.74 -3.805918811e+00 2.76 -3.769315900e+00 2.78 -3.730170517e+00 2.80 -3.688757628e+00 2.82 -3.645322564e+00 2.84 -3.600064181e+00 2.86 -3.553148225e+00 2.88 -3.504713509e+00 2.90 -3.454888999e+00 2.92 -3.403798958e+00 2.94 -3.351575715e+00 2.96 -3.298356984e+00 2.98 -3.244284562e+00 3.00 -3.189509621e+00 3.02 -3.134178242e+00 3.04 -3.078433178e+00 3.06 -3.022406742e+00 3.08 -2.966219266e+00 3.10 -2.909973424e+00 3.12 -2.853751725e+00 3.14 -2.797617853e+00 3.16 -2.741610564e+00 3.18 -2.685750459e+00 3.20 -2.630032561e+00 3.22 -2.574437712e+00 3.24 -2.518927825e+00 3.26 -2.463453524e+00 3.28 -2.407958508e+00 3.30 -2.352383583e+00 3.32 -2.296668499e+00 3.34 -2.240761957e+00 3.36 -2.184616566e+00 3.38 -2.128198555e+00 3.40 -2.071480398e+00 3.42 -2.014445649e+00 3.44 -1.957085381e+00 3.46 -1.899395564e+00 3.48 -1.841374240e+00 3.50 -1.783021175e+00 3.52 -1.724336200e+00 3.54 -1.665316997e+00 3.56 -1.605964163e+00 3.58 -1.546279756e+00 3.60 -1.486269787e+00 3.62 -1.425952331e+00 3.64 -1.365359058e+00 3.66 -1.304542178e+00 3.68 -1.243579026e+00 3.70 -1.182580570e+00 3.72 -1.121689417e+00 3.74 -1.061088918e+00 3.76 -1.000996742e+00 3.78 -9.416676586e-01 3.80 -8.833826756e-01 3.82 -8.264410219e-01 3.84 -7.711507968e-01 3.86 -7.178099680e-01 3.88 -6.666940418e-01 3.90 -6.180422306e-01 3.92 -5.720462275e-01 3.94 -5.288389894e-01 3.96 -4.884985668e-01 3.98 -4.510389012e-01 4.00 -4.164212282e-01 4.02 -3.845582606e-01 4.04 -3.553232106e-01 4.06 -3.285587455e-01 4.08 -3.040866436e-01 4.10 -2.817171924e-01 4.12 -2.612555628e-01 4.14 -2.425079014e-01 4.16 -2.252865903e-01 4.18 -2.094139552e-01 4.20 -1.947242291e-01 4.22 -1.810668686e-01 4.24 -1.683062792e-01 4.26 -1.563235873e-01 4.28 -1.450166447e-01 4.30 -1.343006615e-01 4.32 -1.241071165e-01 4.34 -1.143848017e-01 4.36 -1.050974806e-01 4.38 -9.622387051e-02 4.40 -8.775551512e-02 4.42 -7.969344127e-02 4.44 -7.204691306e-02 4.46 -6.482910832e-02 4.48 -5.805547269e-02 4.50 -5.173970899e-02 4.52 -4.589215986e-02 4.54 -4.051741366e-02 4.56 -3.561407933e-02 4.58 -3.117363459e-02 4.60 -2.718111875e-02 4.62 -2.361587138e-02 4.64 -2.045257219e-02 4.66 -1.766243009e-02 4.68 -1.521468069e-02 4.70 -1.307739415e-02 4.72 -1.121911112e-02 4.74 -9.609814075e-03 4.76 -8.220850254e-03 4.78 -7.025494100e-03 4.80 -5.999296616e-03 4.82 -5.120070358e-03 4.84 -4.368053665e-03 4.86 -3.725683719e-03 4.88 -3.177555169e-03 4.90 -2.710204276e-03 4.92 -2.311965571e-03 4.94 -1.972749982e-03 4.96 -1.683864947e-03 4.98 -1.437863128e-03 5.00 -1.228367427e-03 5.02 -1.049925572e-03 5.04 -8.979033071e-04 5.06 -7.683432418e-04 5.08 -6.578819646e-04 5.10 -5.636583096e-04 5.12 -4.832475050e-04 5.14 -4.145844050e-04 5.16 -3.559197396e-04 5.18 -3.057672712e-04 5.20 -2.628641024e-04 5.22 -2.261383543e-04 5.24 -1.946789782e-04 5.26 -1.677122500e-04 5.28 -1.445815717e-04 5.30 -1.247261919e-04 5.32 -1.076709370e-04 5.34 -9.301005696e-05 5.36 -8.039896355e-05 5.38 -6.954299580e-05 5.40 -6.019097047e-05 5.42 -5.212897834e-05 5.44 -4.517442582e-05 5.46 -3.917071242e-05 5.48 -3.398417173e-05 5.50 -2.950031477e-05 5.52 -2.562144133e-05 5.54 -2.220399908e-05 5.56 -1.930301525e-05 5.58 -1.678811651e-05 5.60 -1.460656493e-05 5.62 -1.271284774e-05 5.64 -1.106791349e-05 5.66 -9.638097514e-06 5.68 -8.394529491e-06 5.70 -7.312194380e-06 5.72 -6.369573725e-06 5.74 -5.548119179e-06 5.76 -4.831850829e-06 5.78 -4.206870709e-06 5.80 -3.661211786e-06 5.82 -3.184508805e-06 5.84 -2.767799611e-06 5.86 -2.403334006e-06 5.88 -2.084358981e-06 5.90 -1.805027624e-06 5.92 -1.560279596e-06 5.94 -1.345707181e-06 5.96 -1.157483174e-06 5.98 -9.922774487e-07 6.00 -8.471954274e-07