# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = TaZr2 # 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 2025-12-17 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 3.283251697e+02 0.98 2.979056304e+02 1.00 2.706478594e+02 1.02 2.458443596e+02 1.04 2.236668132e+02 1.06 2.040079513e+02 1.08 1.865794597e+02 1.10 1.703868457e+02 1.12 1.555714586e+02 1.14 1.419398166e+02 1.16 1.300912522e+02 1.18 1.198029804e+02 1.20 1.099882918e+02 1.22 1.007914019e+02 1.24 9.240744832e+01 1.26 8.465012747e+01 1.28 7.732967618e+01 1.30 7.085989373e+01 1.32 6.504046219e+01 1.34 5.982722162e+01 1.36 5.497692530e+01 1.38 5.059866014e+01 1.40 4.656527059e+01 1.42 4.264153166e+01 1.44 3.894237463e+01 1.46 3.547723923e+01 1.48 3.238555451e+01 1.50 2.957613650e+01 1.52 2.683991438e+01 1.54 2.432265732e+01 1.56 2.211874189e+01 1.58 2.021155202e+01 1.60 1.851397469e+01 1.62 1.699968814e+01 1.64 1.559395347e+01 1.66 1.427430361e+01 1.68 1.306740192e+01 1.70 1.198940775e+01 1.72 1.103773460e+01 1.74 1.016128037e+01 1.76 9.320978825e+00 1.78 8.571766744e+00 1.80 7.924805648e+00 1.82 7.250661696e+00 1.84 6.612709231e+00 1.86 5.970257748e+00 1.88 5.394394633e+00 1.90 4.888410149e+00 1.92 4.449482496e+00 1.94 4.058638411e+00 1.96 3.677752478e+00 1.98 3.255767440e+00 2.00 2.769487719e+00 2.02 2.296019703e+00 2.04 1.927814384e+00 2.06 1.681946986e+00 2.08 1.462193973e+00 2.10 1.287697898e+00 2.12 1.124189537e+00 2.14 9.156902581e-01 2.16 3.861524524e-01 2.18 -1.129830391e-01 2.20 -5.471984738e-01 2.22 -9.270136864e-01 2.24 -1.268694033e+00 2.26 -1.591793921e+00 2.28 -1.891218942e+00 2.30 -2.172070843e+00 2.32 -2.438118044e+00 2.34 -2.705678808e+00 2.36 -2.990760380e+00 2.38 -3.292907732e+00 2.40 -3.588318457e+00 2.42 -3.831888100e+00 2.44 -4.072284160e+00 2.46 -4.295349313e+00 2.48 -4.512812415e+00 2.50 -4.716685571e+00 2.52 -4.913774560e+00 2.54 -5.096300330e+00 2.56 -5.268927008e+00 2.58 -5.420574404e+00 2.60 -5.553382830e+00 2.62 -5.668234921e+00 2.64 -5.762424546e+00 2.66 -5.843040839e+00 2.68 -5.909896852e+00 2.70 -5.962387976e+00 2.72 -6.003226499e+00 2.74 -6.040150073e+00 2.76 -6.077419740e+00 2.78 -6.104710791e+00 2.80 -6.117998713e+00 2.82 -6.134830371e+00 2.84 -6.157079415e+00 2.86 -6.165722051e+00 2.88 -6.164278310e+00 2.90 -6.162331614e+00 2.92 -6.159449634e+00 2.94 -6.154101486e+00 2.96 -6.144790654e+00 2.98 -6.127635024e+00 3.00 -6.099015478e+00 3.02 -6.056542652e+00 3.04 -5.999575465e+00 3.06 -5.932303591e+00 3.08 -5.861612676e+00 3.10 -5.795855545e+00 3.12 -5.738612101e+00 3.14 -5.685597867e+00 3.16 -5.627059282e+00 3.18 -5.547574291e+00 3.20 -5.446016345e+00 3.22 -5.341113552e+00 3.24 -5.261553883e+00 3.26 -5.198523862e+00 3.28 -5.133562988e+00 3.30 -5.066761457e+00 3.32 -4.997873083e+00 3.34 -4.926566211e+00 3.36 -4.852491945e+00 3.38 -4.775392783e+00 3.40 -4.694798802e+00 3.42 -4.610723874e+00 3.44 -4.524518007e+00 3.46 -4.437982349e+00 3.48 -4.353161901e+00 3.50 -4.272485308e+00 3.52 -4.198401203e+00 3.54 -4.131279505e+00 3.56 -4.069112837e+00 3.58 -4.009991457e+00 3.60 -3.952268766e+00 3.62 -3.894341696e+00 3.64 -3.834656360e+00 3.66 -3.770626250e+00 3.68 -3.699275808e+00 3.70 -3.618670772e+00 3.72 -3.526437902e+00 3.74 -3.423681584e+00 3.76 -3.318514118e+00 3.78 -3.223777422e+00 3.80 -3.153270181e+00 3.82 -3.093611981e+00 3.84 -3.034113060e+00 3.86 -2.971936551e+00 3.88 -2.903828250e+00 3.90 -2.825566886e+00 3.92 -2.733670167e+00 3.94 -2.627448632e+00 3.96 -2.512482276e+00 3.98 -2.396136113e+00 4.00 -2.283284802e+00 4.02 -2.176441077e+00 4.04 -2.075314123e+00 4.06 -1.977547144e+00 4.08 -1.880719917e+00 4.10 -1.786328567e+00 4.12 -1.696476703e+00 4.14 -1.612589130e+00 4.16 -1.535617774e+00 4.18 -1.465613221e+00 4.20 -1.401741639e+00 4.22 -1.343015577e+00 4.24 -1.288769867e+00 4.26 -1.238516913e+00 4.28 -1.191840917e+00 4.30 -1.148378735e+00 4.32 -1.107807796e+00 4.34 -1.069812384e+00 4.36 -1.034303831e+00 4.38 -1.001259445e+00 4.40 -9.706294871e-01 4.42 -9.423576428e-01 4.44 -9.163991046e-01 4.46 -8.928158111e-01 4.48 -8.716782559e-01 4.50 -8.527076156e-01 4.52 -8.355671207e-01 4.54 -8.199054744e-01 4.56 -8.053437226e-01 4.58 -7.912920939e-01 4.60 -7.769605117e-01 4.62 -7.620171490e-01 4.64 -7.465150973e-01 4.66 -7.305675592e-01 4.68 -7.143287259e-01 4.70 -6.980556688e-01 4.72 -6.820719710e-01 4.74 -6.666341779e-01 4.76 -6.517289580e-01 4.78 -6.372795298e-01 4.80 -6.232029579e-01 4.82 -6.094656052e-01 4.84 -5.960642298e-01 4.86 -5.829918503e-01 4.88 -5.701876751e-01 4.90 -5.574084944e-01 4.92 -5.443626972e-01 4.94 -5.307377786e-01 4.96 -5.162237172e-01 4.98 -5.005147446e-01 5.00 -4.833256649e-01 5.02 -4.647155439e-01 5.04 -4.451143296e-01 5.06 -4.250046897e-01 5.08 -4.048474245e-01 5.10 -3.850963549e-01 5.12 -3.662078687e-01 5.14 -3.486061785e-01 5.16 -3.323125880e-01 5.18 -3.170468062e-01 5.20 -3.025162224e-01 5.22 -2.884238483e-01 5.24 -2.744668188e-01 5.26 -2.603439756e-01 5.28 -2.460478921e-01 5.30 -2.320158295e-01 5.32 -2.187584706e-01 5.34 -2.068022669e-01 5.36 -1.966904683e-01 5.38 -1.886031475e-01 5.40 -1.815831553e-01 5.42 -1.755941096e-01 5.44 -1.704960799e-01 5.46 -1.661345141e-01 5.48 -1.623355767e-01 5.50 -1.589196518e-01 5.52 -1.557093544e-01 5.54 -1.525229741e-01 5.56 -1.492232414e-01 5.58 -1.457859097e-01 5.60 -1.421956564e-01 5.62 -1.384366985e-01 5.64 -1.344928187e-01 5.66 -1.303477637e-01 5.68 -1.260072449e-01 5.70 -1.215296924e-01 5.72 -1.169644578e-01 5.74 -1.123602711e-01 5.76 -1.077657965e-01 5.78 -1.032296380e-01 5.80 -9.879965449e-02 5.82 -9.451420809e-02 5.84 -9.046394450e-02 5.86 -8.676476004e-02 5.88 -8.353310724e-02 5.90 -8.088490462e-02 5.92 -7.893590484e-02 5.94 -7.779866923e-02 5.96 -7.732551252e-02 5.98 -7.694765077e-02 6.00 -7.605550119e-02