# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Chrobak-D-Majtyka-Pilat-A-Ziolkowski-G-Chrobak-A--In-P # implementation = 2022--Chrobak-D--In-P--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2023-02-07 r P P In In In P 0.02 1.567614643e+04 6.342379749e+01 2.548558746e+03 0.04 1.423281401e+04 6.044027850e+01 2.398359067e+03 0.06 1.292202628e+04 5.759397045e+01 2.256906916e+03 0.08 1.173162054e+04 5.487857981e+01 2.123695545e+03 0.10 1.065054993e+04 5.228810163e+01 1.998247491e+03 0.12 9.668781053e+03 4.981680631e+01 1.880112888e+03 0.14 8.777201034e+03 4.745922697e+01 1.768867870e+03 0.16 7.967533053e+03 4.521014740e+01 1.664113072e+03 0.18 7.232259647e+03 4.306459058e+01 1.565472216e+03 0.20 6.564553056e+03 4.101780770e+01 1.472590776e+03 0.22 5.958211947e+03 3.906526769e+01 1.385134723e+03 0.24 5.407603946e+03 3.720264726e+01 1.302789344e+03 0.26 4.907613444e+03 3.542582134e+01 1.225258123e+03 0.28 4.453594189e+03 3.373085403e+01 1.152261692e+03 0.30 4.041326229e+03 3.211398990e+01 1.083536840e+03 0.32 3.666976802e+03 3.057164571e+01 1.018835582e+03 0.34 3.327064814e+03 2.910040255e+01 9.579242783e+02 0.36 3.018428581e+03 2.769699826e+01 9.005828037e+02 0.38 2.738196523e+03 2.635832028e+01 8.466037712e+02 0.40 2.483760548e+03 2.508139877e+01 7.957917936e+02 0.42 2.252751886e+03 2.386340006e+01 7.479627912e+02 0.44 2.043019125e+03 2.270162044e+01 7.029433385e+02 0.46 1.852608274e+03 2.159348016e+01 6.605700487e+02 0.48 1.679744654e+03 2.053651778e+01 6.206889937e+02 0.50 1.522816439e+03 1.952838471e+01 5.831551578e+02 0.52 1.380359726e+03 1.856684008e+01 5.478319228e+02 0.54 1.251044953e+03 1.764974577e+01 5.145905825e+02 0.56 1.133664581e+03 1.677506170e+01 4.833098858e+02 0.58 1.027121898e+03 1.594084133e+01 4.538756059e+02 0.60 9.304208465e+02 1.514522741e+01 4.261801340e+02 0.62 8.426567943e+02 1.438644783e+01 4.001220973e+02 0.64 7.630081427e+02 1.366281177e+01 3.756059983e+02 0.66 6.907287092e+02 1.297270592e+01 3.525418751e+02 0.68 6.251408082e+02 1.231459097e+01 3.308449816e+02 0.70 5.656289658e+02 1.168699819e+01 3.104354859e+02 0.72 5.116342120e+02 1.108852621e+01 2.912381862e+02 0.74 4.626488959e+02 1.051783792e+01 2.731822429e+02 0.76 4.182119769e+02 9.973657531e+00 2.562009267e+02 0.78 3.779047481e+02 9.454767760e+00 2.402313805e+02 0.80 3.413469514e+02 8.960007147e+00 2.252143958e+02 0.82 3.081932493e+02 8.488267496e+00 2.110942014e+02 0.84 2.781300211e+02 8.038491433e+00 1.978182646e+02 0.86 2.508724516e+02 7.609670076e+00 1.853371040e+02 0.88 2.261618882e+02 7.200840813e+00 1.736041130e+02 0.90 2.037634397e+02 6.811085176e+00 1.625753929e+02 0.92 1.834637958e+02 6.439526821e+00 1.522095969e+02 0.94 1.650692462e+02 6.085329594e+00 1.424677820e+02 0.96 1.484038824e+02 5.747695691e+00 1.333132699e+02 0.98 1.333079629e+02 5.425863897e+00 1.247115160e+02 1.00 1.196364301e+02 5.119107908e+00 1.166299858e+02 1.02 1.072575622e+02 4.826734734e+00 1.090380385e+02 1.04 9.605174875e+01 4.548083166e+00 1.019068172e+02 1.06 8.591037948e+01 4.282522323e+00 9.520914571e+01 1.08 7.673483401e+01 4.029450261e+00 8.891943131e+01 1.10 6.843556488e+01 3.788292644e+00 8.301357273e+01 1.12 6.093126456e+01 3.558501478e+00 7.746887388e+01 1.14 5.414810886e+01 3.339553907e+00 7.226396238e+01 1.16 4.801906978e+01 3.130951057e+00 6.737871282e+01 1.18 4.248329147e+01 2.932216935e+00 6.279417445e+01 1.20 3.748552336e+01 2.742897384e+00 5.849250311e+01 1.22 3.297560538e+01 2.562559080e+00 5.445689699e+01 1.24 2.890800040e+01 2.390788576e+00 5.067153621e+01 1.26 2.524136954e+01 2.227191389e+00 4.712152583e+01 1.28 2.193818653e+01 2.071391135e+00 4.379284216e+01 1.30 1.896438738e+01 1.923028695e+00 4.067228224e+01 1.32 1.628905226e+01 1.781761427e+00 3.774741611e+01 1.34 1.388411656e+01 1.647262405e+00 3.500654199e+01 1.36 1.172410845e+01 1.519219703e+00 3.243864396e+01 1.38 9.785910534e+00 1.397335708e+00 3.003335212e+01 1.40 8.048543440e+00 1.281326458e+00 2.778090504e+01 1.42 6.492969174e+00 1.170921023e+00 2.567211440e+01 1.44 5.101912607e+00 1.065860901e+00 2.369833166e+01 1.46 3.859699312e+00 9.658994534e-01 2.185141668e+01 1.48 2.752108297e+00 8.708013570e-01 2.012370814e+01 1.50 1.766238266e+00 7.803420880e-01 1.850799567e+01 1.52 8.903861463e-01 6.943074253e-01 1.699749363e+01 1.54 1.139367796e-01 6.124929784e-01 1.558581633e+01 1.56 -5.727372599e-01 5.347037365e-01 1.426695479e+01 1.58 -1.178366648e+00 4.607536387e-01 1.303525474e+01 1.60 -1.710867936e+00 3.904651634e-01 1.188539601e+01 1.62 -2.177418587e+00 3.236689365e-01 1.081237297e+01 1.64 -2.584525119e+00 2.602033584e-01 9.811476261e+00 1.66 -2.938084988e+00 1.999142466e-01 8.878275461e+00 1.68 -3.243442788e+00 1.426544965e-01 8.008602823e+00 1.70 -3.505441279e+00 8.828375621e-02 7.198537929e+00 1.72 -3.728467736e+00 3.666811702e-02 6.444393247e+00 1.74 -3.916496031e+00 -1.232018194e-02 5.742700517e+00 1.76 -4.073124847e+00 -5.880303570e-02 5.090197931e+00 1.78 -4.201612382e+00 -1.028967425e-01 4.483818056e+00 1.80 -4.304907857e+00 -1.447122603e-01 3.920676462e+00 1.82 -4.385680135e+00 -1.843554519e-01 3.398061001e+00 1.84 -4.446343694e+00 -2.219273185e-01 2.913421718e+00 1.86 -4.489082224e+00 -2.575242225e-01 2.464361341e+00 1.88 -4.515870043e+00 -2.912381004e-01 2.048626333e+00 1.90 -4.528491547e+00 -3.231566659e-01 1.664098450e+00 1.92 -4.528558868e+00 -3.533636032e-01 1.308786802e+00 1.94 -4.517527904e+00 -3.819387522e-01 9.808203688e-01 1.96 -4.496712873e+00 -4.089582844e-01 6.784409564e-01 1.98 -4.467299529e+00 -4.344948715e-01 3.999965563e-01 2.00 -4.430357160e+00 -4.586178458e-01 1.439350970e-01 2.02 -4.386849469e+00 -4.813933531e-01 -9.120144345e-02 2.04 -4.337644469e+00 -5.028844992e-01 -3.067825814e-01 2.06 -4.283523449e+00 -5.231514892e-01 -5.040945486e-01 2.08 -4.225189125e+00 -5.422517605e-01 -6.843452094e-01 2.10 -4.163273025e+00 -5.602401098e-01 -8.486686909e-01 2.12 -4.098342205e+00 -5.771688141e-01 -9.981297435e-01 2.14 -4.030905335e+00 -5.930877464e-01 -1.133727847e+00 2.16 -3.961418227e+00 -6.080444859e-01 -1.256401076e+00 2.18 -3.890288845e+00 -6.220844234e-01 -1.367029743e+00 2.20 -3.817881862e+00 -6.352508612e-01 -1.466439825e+00 2.22 -3.744522780e+00 -6.475851094e-01 -1.555406191e+00 2.24 -3.670501685e+00 -6.591265772e-01 -1.634655641e+00 2.26 -3.596076636e+00 -6.699128596e-01 -1.704869771e+00 2.28 -3.521476751e+00 -6.799798215e-01 -1.766687663e+00 2.30 -3.446905006e+00 -6.893616762e-01 -1.820708422e+00 2.32 -3.372540762e+00 -6.980910616e-01 -1.867493567e+00 2.34 -3.298542071e+00 -7.061991126e-01 -1.907569277e+00 2.36 -3.225047761e+00 -7.137155296e-01 -1.941428505e+00 2.38 -3.152179319e+00 -7.206686448e-01 -1.969532975e+00 2.40 -3.080042611e+00 -7.270854845e-01 -1.992315053e+00 2.42 -3.008729433e+00 -7.329918295e-01 -2.010179515e+00 2.44 -2.938318916e+00 -7.384122718e-01 -2.023505208e+00 2.46 -2.868878804e+00 -7.433702693e-01 -2.032646611e+00 2.48 -2.800466606e+00 -7.478881982e-01 -2.037935309e+00 2.50 -2.733130644e+00 -7.519874018e-01 -2.039681381e+00 2.52 -2.666911001e+00 -7.556882389e-01 -2.038174697e+00 2.54 -2.601840375e+00 -7.590101282e-01 -2.033686151e+00 2.56 -2.537944860e+00 -7.619715917e-01 -2.026468809e+00 2.58 -2.475244644e+00 -7.645902959e-01 -2.016759003e+00 2.60 -2.413754647e+00 -7.668830911e-01 -2.004777345e+00 2.62 -2.353485094e+00 -7.688660487e-01 -1.990729695e+00 2.64 -2.294442037e+00 -7.705544970e-01 -1.974808062e+00 2.66 -2.236627820e+00 -7.719630555e-01 -1.957191454e+00 2.68 -2.180041507e+00 -7.731056671e-01 -1.938046683e+00 2.70 -2.124679264e+00 -7.739956294e-01 -1.917529114e+00 2.72 -2.070534703e+00 -7.746456241e-01 -1.895783377e+00 2.74 -2.017599194e+00 -7.750677456e-01 -1.872944029e+00 2.76 -1.965862149e+00 -7.752735277e-01 -1.849136183e+00 2.78 -1.915311271e+00 -7.752739695e-01 -1.824476097e+00 2.80 -1.865932786e+00 -7.750795597e-01 -1.799071728e+00 2.82 -1.817711645e+00 -7.747003003e-01 -1.773023253e+00 2.84 -1.770631711e+00 -7.741457288e-01 -1.746423557e+00 2.86 -1.724675922e+00 -7.734249396e-01 -1.719358698e+00 2.88 -1.679826445e+00 -7.725466044e-01 -1.691908335e+00 2.90 -1.636064804e+00 -7.715189914e-01 -1.664146135e+00 2.92 -1.554379412e+00 -7.703499840e-01 -1.636140160e+00 2.94 -1.403551726e+00 -7.690470986e-01 -1.607953222e+00 2.96 -1.199663013e+00 -7.676175011e-01 -1.579643223e+00 2.98 -9.631164535e-01 -7.660680233e-01 -1.551263469e+00 3.00 -7.164483342e-01 -7.644051782e-01 -1.522862974e+00 3.02 -4.820476199e-01 -7.626351744e-01 -1.494486733e+00 3.04 -2.800084032e-01 -7.607639306e-01 -1.466175990e+00 3.06 -1.263151234e-01 -7.587970883e-01 -1.437968485e+00 3.08 -3.151791782e-02 -7.567400250e-01 -1.409898681e+00 3.10 0.000000000e+00 -7.545978663e-01 -1.381997988e+00 3.12 0.000000000e+00 -7.523754972e-01 -1.354294963e+00 3.14 0.000000000e+00 -7.500775734e-01 -1.326815505e+00 3.16 0.000000000e+00 -7.477085317e-01 -1.299583033e+00 3.18 0.000000000e+00 -7.452726003e-01 -1.272618655e+00 3.20 0.000000000e+00 -7.427738079e-01 -1.245941329e+00 3.22 0.000000000e+00 -7.402159936e-01 -1.189723056e+00 3.24 0.000000000e+00 -7.376028151e-01 -1.079543361e+00 3.26 0.000000000e+00 -7.349377570e-01 -9.271014714e-01 3.28 0.000000000e+00 -7.322241392e-01 -7.477199668e-01 3.30 0.000000000e+00 -7.294651239e-01 -5.586956734e-01 3.32 0.000000000e+00 -7.266637236e-01 -3.775294707e-01 3.34 0.000000000e+00 -7.238228073e-01 -2.202139170e-01 3.36 0.000000000e+00 -7.209451073e-01 -9.974384553e-02 3.38 0.000000000e+00 -7.180332259e-01 -2.498570019e-02 3.40 0.000000000e+00 -7.150896407e-01 0.000000000e+00 3.42 0.000000000e+00 -6.946899747e-01 0.000000000e+00 3.44 0.000000000e+00 -6.414020650e-01 0.000000000e+00 3.46 0.000000000e+00 -5.605609894e-01 0.000000000e+00 3.48 0.000000000e+00 -4.601481281e-01 0.000000000e+00 3.50 0.000000000e+00 -3.499874391e-01 0.000000000e+00 3.52 0.000000000e+00 -2.407684786e-01 0.000000000e+00 3.54 0.000000000e+00 -1.429934610e-01 0.000000000e+00 3.56 0.000000000e+00 -6.595218362e-02 0.000000000e+00 3.58 0.000000000e+00 -1.682493281e-02 0.000000000e+00 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 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