# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Purja-Pun-G-P-Mishin-Y--Ni-Al # implementation = 2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1 # composition = Al2Ni # 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 1.741919777e+03 0.98 1.574547108e+03 1.00 1.420318592e+03 1.02 1.278544461e+03 1.04 1.148483604e+03 1.06 1.029331849e+03 1.08 9.203519287e+02 1.10 8.208388801e+02 1.12 7.301758864e+02 1.14 6.478092041e+02 1.16 5.731619629e+02 1.18 5.056861003e+02 1.20 4.448919158e+02 1.22 3.902761161e+02 1.24 3.413188277e+02 1.26 2.975626673e+02 1.28 2.585925391e+02 1.30 2.239898621e+02 1.32 1.933411878e+02 1.34 1.662820566e+02 1.36 1.425034148e+02 1.38 1.217085031e+02 1.40 1.035951374e+02 1.42 8.787040334e+01 1.44 7.425768290e+01 1.46 6.250406637e+01 1.48 5.238897303e+01 1.50 4.375019035e+01 1.52 3.643152933e+01 1.54 3.027917733e+01 1.56 2.515113640e+01 1.58 2.090250845e+01 1.60 1.738651130e+01 1.62 1.447603990e+01 1.64 1.207020760e+01 1.66 1.008193708e+01 1.68 8.432486856e+00 1.70 7.055587100e+00 1.72 5.898739074e+00 1.74 4.919018289e+00 1.76 4.078789793e+00 1.78 3.344088491e+00 1.80 2.686647586e+00 1.82 2.087842015e+00 1.84 1.538577577e+00 1.86 1.034088748e+00 1.88 5.715768730e-01 1.90 1.479157793e-01 1.92 -2.407467576e-01 1.94 -5.979544841e-01 1.96 -9.268903050e-01 1.98 -1.230424288e+00 2.00 -1.511023661e+00 2.02 -1.770683487e+00 2.04 -2.010433752e+00 2.06 -2.229846844e+00 2.08 -2.427518542e+00 2.10 -2.602429970e+00 2.12 -2.756769958e+00 2.14 -2.895331498e+00 2.16 -3.023978396e+00 2.18 -3.147224585e+00 2.20 -3.266222628e+00 2.22 -3.378811342e+00 2.24 -3.482477724e+00 2.26 -3.575468734e+00 2.28 -3.656777457e+00 2.30 -3.725620569e+00 2.32 -3.781806172e+00 2.34 -3.826165376e+00 2.36 -3.860008939e+00 2.38 -3.884733243e+00 2.40 -3.901517878e+00 2.42 -3.911270736e+00 2.44 -3.914682416e+00 2.46 -3.912282126e+00 2.48 -3.904650651e+00 2.50 -3.892278544e+00 2.52 -3.875581895e+00 2.54 -3.854935438e+00 2.56 -3.830704756e+00 2.58 -3.803282860e+00 2.60 -3.773108934e+00 2.62 -3.740630518e+00 2.64 -3.706189119e+00 2.66 -3.670004124e+00 2.68 -3.632137633e+00 2.70 -3.592457933e+00 2.72 -3.550636606e+00 2.74 -3.506262073e+00 2.76 -3.459075661e+00 2.78 -3.409263036e+00 2.80 -3.357645976e+00 2.82 -3.305570123e+00 2.84 -3.254419606e+00 2.86 -3.205001551e+00 2.88 -3.157299248e+00 2.90 -3.110736466e+00 2.92 -3.064561766e+00 2.94 -3.018131240e+00 2.96 -2.971065033e+00 2.98 -2.923288496e+00 3.00 -2.874914090e+00 3.02 -2.826118360e+00 3.04 -2.777119798e+00 3.06 -2.728143208e+00 3.08 -2.679260040e+00 3.10 -2.630448250e+00 3.12 -2.581711652e+00 3.14 -2.533074254e+00 3.16 -2.484579674e+00 3.18 -2.436302093e+00 3.20 -2.388332972e+00 3.22 -2.340718065e+00 3.24 -2.293432143e+00 3.26 -2.246425128e+00 3.28 -2.199654492e+00 3.30 -2.153091241e+00 3.32 -2.106710453e+00 3.34 -2.060477661e+00 3.36 -2.014361180e+00 3.38 -1.968335184e+00 3.40 -1.922380192e+00 3.42 -1.876484020e+00 3.44 -1.830643304e+00 3.46 -1.784865770e+00 3.48 -1.739177041e+00 3.50 -1.693648688e+00 3.52 -1.648379301e+00 3.54 -1.603456812e+00 3.56 -1.558981372e+00 3.58 -1.515073087e+00 3.60 -1.471868909e+00 3.62 -1.429517819e+00 3.64 -1.388155538e+00 3.66 -1.347884146e+00 3.68 -1.308760124e+00 3.70 -1.270793442e+00 3.72 -1.233974539e+00 3.74 -1.198286605e+00 3.76 -1.163701528e+00 3.78 -1.130188813e+00 3.80 -1.097720862e+00 3.82 -1.066274380e+00 3.84 -1.035828653e+00 3.86 -1.006360564e+00 3.88 -9.778499251e-01 3.90 -9.502794922e-01 3.92 -9.236281675e-01 3.94 -8.978709800e-01 3.96 -8.729794091e-01 3.98 -8.489216932e-01 4.00 -8.256631210e-01 4.02 -8.031662976e-01 4.04 -7.813913921e-01 4.06 -7.602964207e-01 4.08 -7.398428441e-01 4.10 -7.199998953e-01 4.12 -7.007361011e-01 4.14 -6.820184382e-01 4.16 -6.638124497e-01 4.18 -6.460823440e-01 4.20 -6.287910781e-01 4.22 -6.119004269e-01 4.24 -5.953727565e-01 4.26 -5.791756210e-01 4.28 -5.632807658e-01 4.30 -5.476730424e-01 4.32 -5.323407955e-01 4.34 -5.172730330e-01 4.36 -5.024673910e-01 4.38 -4.879304234e-01 4.40 -4.736696578e-01 4.42 -4.596932178e-01 4.44 -4.460098166e-01 4.46 -4.326287577e-01 4.48 -4.195599216e-01 4.50 -4.068137639e-01 4.52 -3.943998879e-01 4.54 -3.823186252e-01 4.56 -3.705657229e-01 4.58 -3.591371055e-01 4.60 -3.480291260e-01 4.62 -3.372385496e-01 4.64 -3.267625430e-01 4.66 -3.165986783e-01 4.68 -3.067449394e-01 4.70 -2.971997140e-01 4.72 -2.879611255e-01 4.74 -2.790207454e-01 4.76 -2.703662273e-01 4.78 -2.619851814e-01 4.80 -2.538653369e-01 4.82 -2.459946890e-01 4.84 -2.383617148e-01 4.86 -2.309556313e-01 4.88 -2.237667286e-01 4.90 -2.167867529e-01 4.92 -2.100093437e-01 4.94 -2.034304940e-01 4.96 -1.970489499e-01 4.98 -1.908664782e-01 5.00 -1.848878659e-01 5.02 -1.791218792e-01 5.04 -1.735845052e-01 5.06 -1.682932127e-01 5.08 -1.632632201e-01 5.10 -1.585046515e-01 5.12 -1.540195231e-01 5.14 -1.497990808e-01 5.16 -1.458220957e-01 5.18 -1.420546053e-01 5.20 -1.384511907e-01 5.22 -1.349587614e-01 5.24 -1.315213969e-01 5.26 -1.280860423e-01 5.28 -1.246094383e-01 5.30 -1.210643599e-01 5.32 -1.174441763e-01 5.34 -1.137645060e-01 5.36 -1.100612530e-01 5.38 -1.063847691e-01 5.40 -1.027910027e-01 5.42 -9.933153640e-02 5.44 -9.604431813e-02 5.46 -9.294853691e-02 5.48 -9.004375264e-02 5.50 -8.731145427e-02 5.52 -8.471886858e-02 5.54 -8.222478303e-02 5.56 -7.978477080e-02 5.58 -7.735569299e-02 5.60 -7.489872488e-02 5.62 -7.238136311e-02 5.64 -6.977829312e-02 5.66 -6.707199489e-02 5.68 -6.425246340e-02 5.70 -6.131548088e-02 5.72 -5.825882951e-02 5.74 -5.508456980e-02 5.76 -5.180081806e-02 5.78 -4.842305233e-02 5.80 -4.496444542e-02 5.82 -4.142401289e-02 5.84 -3.781636462e-02 5.86 -3.417848987e-02 5.88 -3.056792436e-02 5.90 -2.705729976e-02 5.92 -2.372451653e-02 5.94 -2.064368532e-02 5.96 -1.787700009e-02 5.98 -1.546837315e-02 6.00 -1.343658261e-02