# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb2Zr # 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 2024-03-01 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 nan 1.00 nan 1.02 nan 1.04 1.466192268e+02 1.06 1.390901051e+02 1.08 1.319044816e+02 1.10 1.250471523e+02 1.12 1.185035902e+02 1.14 1.122599149e+02 1.16 1.063028631e+02 1.18 1.006197602e+02 1.20 9.519849430e+01 1.22 9.002748996e+01 1.24 8.509568442e+01 1.26 8.039250428e+01 1.28 7.590784340e+01 1.30 7.163204189e+01 1.32 6.755586596e+01 1.34 6.367048883e+01 1.36 5.996747240e+01 1.38 5.643874988e+01 1.40 5.307660909e+01 1.42 4.987367665e+01 1.44 4.682290285e+01 1.46 4.391754715e+01 1.48 4.115116446e+01 1.50 3.851759199e+01 1.52 3.601093663e+01 1.54 3.362556309e+01 1.56 3.135608236e+01 1.58 2.919734087e+01 1.60 2.714441004e+01 1.62 2.519257635e+01 1.64 2.333733185e+01 1.66 2.157436510e+01 1.68 1.989955249e+01 1.70 1.830895003e+01 1.72 1.679878541e+01 1.74 1.536545048e+01 1.76 1.400549406e+01 1.78 1.271561507e+01 1.80 1.149265594e+01 1.82 1.033359636e+01 1.84 9.235547281e+00 1.86 8.195745195e+00 1.88 7.211546651e+00 1.90 6.280423043e+00 1.92 5.399955608e+00 1.94 4.567830660e+00 1.96 3.781835019e+00 1.98 3.039851666e+00 2.00 2.339855560e+00 2.02 1.679909673e+00 2.04 1.058161167e+00 2.06 4.728377682e-01 2.08 -7.775572265e-02 2.10 -5.952407483e-01 2.12 -1.081168182e+00 2.14 -1.537021363e+00 2.16 -1.964219008e+00 2.18 -2.364117991e+00 2.20 -2.738016001e+00 2.22 -3.087154087e+00 2.24 -3.412719091e+00 2.26 -3.715845971e+00 2.28 -3.997620032e+00 2.30 -4.259079049e+00 2.32 -4.501215308e+00 2.34 -4.724977549e+00 2.36 -4.931272838e+00 2.38 -5.120968341e+00 2.40 -5.294893035e+00 2.42 -5.453839342e+00 2.44 -5.598564687e+00 2.46 -5.729792995e+00 2.48 -5.848216122e+00 2.50 -5.954495223e+00 2.52 -6.049262064e+00 2.54 -6.133120271e+00 2.56 -6.206646538e+00 2.58 -6.270391770e+00 2.60 -6.324882183e+00 2.62 -6.370620361e+00 2.64 -6.408086258e+00 2.66 -6.437738169e+00 2.68 -6.460013648e+00 2.70 -6.475330396e+00 2.72 -6.484087105e+00 2.74 -6.486664271e+00 2.76 -6.483424972e+00 2.78 -6.474715604e+00 2.80 -6.460866602e+00 2.82 -6.442193116e+00 2.84 -6.418995666e+00 2.86 -6.391560766e+00 2.88 -6.360161525e+00 2.90 -6.325058219e+00 2.92 -6.286498840e+00 2.94 -6.244719625e+00 2.96 -6.199946749e+00 2.98 -6.152475939e+00 3.00 -6.102588771e+00 3.02 -6.050051606e+00 3.04 -5.995315897e+00 3.06 -5.938557255e+00 3.08 -5.879942648e+00 3.10 -5.819630778e+00 3.12 -5.757772434e+00 3.14 -5.694510839e+00 3.16 -5.629981976e+00 3.18 -5.564314905e+00 3.20 -5.497632062e+00 3.22 -5.430049550e+00 3.24 -5.361677417e+00 3.26 -5.292619919e+00 3.28 -5.222975776e+00 3.30 -5.152838416e+00 3.32 -5.082296210e+00 3.34 -5.011432691e+00 3.36 -4.940326776e+00 3.38 -4.869052966e+00 3.40 -4.797681548e+00 3.42 -4.726278777e+00 3.44 -4.654907066e+00 3.46 -4.583625152e+00 3.48 -4.512488269e+00 3.50 -4.441548301e+00 3.52 -4.370853940e+00 3.54 -4.300450828e+00 3.56 -4.230381704e+00 3.58 -4.160686529e+00 3.60 -4.091402624e+00 3.62 -4.022555515e+00 3.64 -3.952272524e+00 3.66 -3.871990424e+00 3.68 -3.794985467e+00 3.70 -3.729185961e+00 3.72 -3.663938856e+00 3.74 -3.599267087e+00 3.76 -3.535191789e+00 3.78 -3.471732390e+00 3.80 -3.408906688e+00 3.82 -3.346730929e+00 3.84 -3.285219888e+00 3.86 -3.224386937e+00 3.88 -3.164244113e+00 3.90 -3.104802191e+00 3.92 -3.046070742e+00 3.94 -2.988058196e+00 3.96 -2.930771901e+00 3.98 -2.874218179e+00 4.00 -2.818402379e+00 4.02 -2.763328931e+00 4.04 -2.709001389e+00 4.06 -2.655422485e+00 4.08 -2.602594173e+00 4.10 -2.550517668e+00 4.12 -2.499193490e+00 4.14 -2.448621506e+00 4.16 -2.398800963e+00 4.18 -2.349730527e+00 4.20 -2.301408318e+00 4.22 -2.253831939e+00 4.24 -2.206998515e+00 4.26 -2.160904716e+00 4.28 -2.115546788e+00 4.30 -2.070920582e+00 4.32 -2.027021580e+00 4.34 -1.983844916e+00 4.36 -1.941385407e+00 4.38 -1.899637570e+00 4.40 -1.858595645e+00 4.42 -1.818253617e+00 4.44 -1.778605234e+00 4.46 -1.739644029e+00 4.48 -1.701363334e+00 4.50 -1.663756298e+00 4.52 -1.626815905e+00 4.54 -1.590534988e+00 4.56 -1.554906244e+00 4.58 -1.519922247e+00 4.60 -1.485575463e+00 4.62 -1.451858260e+00 4.64 -1.418762924e+00 4.66 -1.386281666e+00 4.68 -1.354406633e+00 4.70 -1.323129923e+00 4.72 -1.292443589e+00 4.74 -1.262339650e+00 4.76 -1.232810101e+00 4.78 -1.203846918e+00 4.80 -1.175442071e+00 4.82 -1.147587524e+00 4.84 -1.120275248e+00 4.86 -1.093497224e+00 4.88 -1.067245451e+00 4.90 -1.041511950e+00 4.92 -1.016288770e+00 4.94 -9.915679930e-01 4.96 -9.673417399e-01 4.98 -9.436021727e-01 5.00 -9.203414997e-01 5.02 -8.975519794e-01 5.04 -8.752259241e-01 5.06 -8.533557028e-01 5.08 -8.319337444e-01 5.10 -8.109525410e-01 5.12 -7.903707124e-01 5.14 -7.679263733e-01 5.16 -7.342057007e-01 5.18 -6.811246174e-01 5.20 -6.411702867e-01 5.22 -6.248193822e-01 5.24 -6.087979252e-01 5.26 -5.931005579e-01 5.28 -5.777219685e-01 5.30 -5.626568928e-01 5.32 -5.479001161e-01 5.34 -5.334464736e-01 5.36 -5.192908523e-01 5.38 -5.054281914e-01 5.40 -4.918534837e-01 5.42 -4.785617763e-01 5.44 -4.655481715e-01 5.46 -4.528078270e-01 5.48 -4.403359571e-01 5.50 -4.281278331e-01 5.52 -4.161787833e-01 5.54 -4.044841941e-01 5.56 -3.930395098e-01 5.58 -3.818402330e-01 5.60 -3.708819249e-01 5.62 -3.601602056e-01 5.64 -3.496707537e-01 5.66 -3.394093069e-01 5.68 -3.293716616e-01 5.70 -3.195536732e-01 5.72 -3.099512557e-01 5.74 -3.005603820e-01 5.76 -2.913770831e-01 5.78 -2.823974486e-01 5.80 -2.736176261e-01 5.82 -2.650338208e-01 5.84 -2.566422958e-01 5.86 -2.484393711e-01 5.88 -2.404214236e-01 5.90 -2.325848869e-01 5.92 -2.245854184e-01 5.94 -2.121790090e-01 5.96 -1.831958988e-01 5.98 -1.118972903e-01 6.00 -3.953219440e-22