# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = AlC3 # 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 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 3.332450855e+02 nan nan 0.80 3.001246486e+02 nan nan 0.82 2.705398109e+02 nan nan 0.84 2.439640411e+02 nan nan 0.86 2.195274095e+02 3.184980125e+02 nan 0.88 1.971913267e+02 2.891334304e+02 3.291269713e+02 0.90 1.770977737e+02 2.627229542e+02 2.981394131e+02 0.92 1.592920754e+02 2.388702808e+02 2.702516550e+02 0.94 1.434559643e+02 2.171640108e+02 2.451832282e+02 0.96 1.293260156e+02 1.971653517e+02 2.226025201e+02 0.98 1.167657991e+02 1.787278544e+02 2.023031020e+02 1.00 1.054214491e+02 1.616190056e+02 1.839836550e+02 1.02 9.482574086e+01 1.459447628e+02 1.675414907e+02 1.04 8.491645844e+01 1.317758442e+02 1.527803216e+02 1.06 7.560835307e+01 1.191652022e+02 1.395233542e+02 1.08 6.698021720e+01 1.081130931e+02 1.275111927e+02 1.10 5.899933247e+01 9.843945517e+01 1.162144821e+02 1.12 5.178125824e+01 9.002454068e+01 1.055649638e+02 1.14 4.568317333e+01 8.257710357e+01 9.562583389e+01 1.16 4.091296725e+01 7.548379794e+01 8.643699704e+01 1.18 3.680576920e+01 6.870712507e+01 7.803075156e+01 1.20 3.322955754e+01 6.217375102e+01 7.046725236e+01 1.22 3.006503082e+01 5.588501166e+01 6.387500134e+01 1.24 2.717089591e+01 4.987552823e+01 5.836351797e+01 1.26 2.450374377e+01 4.419535116e+01 5.360370242e+01 1.28 2.200190377e+01 3.895256584e+01 4.922877642e+01 1.30 1.966011740e+01 3.432141036e+01 4.519906423e+01 1.32 1.747954743e+01 3.047993883e+01 4.139814289e+01 1.34 1.545964310e+01 2.715052398e+01 3.768732527e+01 1.36 1.359785946e+01 2.414730182e+01 3.408967647e+01 1.38 1.188982947e+01 2.147772269e+01 3.063200596e+01 1.40 1.032996578e+01 1.912079671e+01 2.733411608e+01 1.42 8.912403982e+00 1.707259690e+01 2.420970455e+01 1.44 7.631297718e+00 1.533179287e+01 2.126965749e+01 1.46 6.479931885e+00 1.378072784e+01 1.853568847e+01 1.48 5.456985654e+00 1.235245339e+01 1.604513658e+01 1.50 4.562003698e+00 1.103717191e+01 1.384862805e+01 1.52 3.786008453e+00 9.823344365e+00 1.199614883e+01 1.54 3.073576650e+00 8.703168643e+00 1.042397611e+01 1.56 2.386271574e+00 7.670345190e+00 9.049325962e+00 1.58 1.725704112e+00 6.719034405e+00 7.883968991e+00 1.60 1.090031186e+00 5.843777267e+00 6.908153260e+00 1.62 4.707422283e-01 5.028146011e+00 6.022489346e+00 1.64 -1.470435530e-01 4.254317997e+00 5.209557971e+00 1.66 -7.820999361e-01 3.522255718e+00 4.463344276e+00 1.68 -1.449534446e+00 2.829704035e+00 3.776729929e+00 1.70 -2.143345151e+00 2.172147428e+00 3.144971870e+00 1.72 -2.807727538e+00 1.543304630e+00 2.563998823e+00 1.74 -3.320862392e+00 9.362258182e-01 2.028138236e+00 1.76 -3.557667452e+00 3.451736425e-01 1.531079762e+00 1.78 -3.685737619e+00 -2.314735354e-01 1.070917460e+00 1.80 -3.799150892e+00 -7.843100874e-01 6.459788343e-01 1.82 -3.898583585e+00 -1.288815329e+00 2.546732477e-01 1.84 -3.984710641e+00 -1.706057569e+00 -1.045495304e-01 1.86 -4.058665695e+00 -1.997344411e+00 -4.361931392e-01 1.88 -4.123794145e+00 -2.195654256e+00 -7.564158693e-01 1.90 -4.181897614e+00 -2.371692650e+00 -1.062484479e+00 1.92 -4.235705543e+00 -2.529353191e+00 -1.350290671e+00 1.94 -4.289158161e+00 -2.674650305e+00 -1.618186981e+00 1.96 -4.347107307e+00 -2.816951118e+00 -1.867459008e+00 1.98 -4.414860408e+00 -2.969630399e+00 -2.102790220e+00 2.00 -4.497697938e+00 -3.144025535e+00 -2.332709322e+00 2.02 -4.599516385e+00 -3.352782165e+00 -2.569914047e+00 2.04 -4.704293050e+00 -3.609025633e+00 -2.831957621e+00 2.06 -4.796299651e+00 -3.922750397e+00 -3.138213721e+00 2.08 -4.858193191e+00 -4.292683614e+00 -3.502122175e+00 2.10 -4.867699184e+00 -4.690697735e+00 -3.915281847e+00 2.12 -4.800954710e+00 -5.041592726e+00 -4.318350878e+00 2.14 -4.639855751e+00 -5.224492467e+00 -4.587950138e+00 2.16 -4.388799304e+00 -5.173699444e+00 -4.640576715e+00 2.18 -4.099653940e+00 -5.079500970e+00 -4.653745638e+00 2.20 -3.783261703e+00 -4.978196388e+00 -4.661865208e+00 2.22 -3.443292904e+00 -4.871778515e+00 -4.665252899e+00 2.24 -3.084225192e+00 -4.762645951e+00 -4.664209894e+00 2.26 -2.711373342e+00 -4.651578183e+00 -4.657536921e+00 2.28 -2.330923822e+00 -4.525731837e+00 -4.633407776e+00 2.30 -1.949989424e+00 -4.384355372e+00 -4.588566487e+00 2.32 -1.576705893e+00 -4.230278871e+00 -4.522262570e+00 2.34 -1.220295213e+00 -4.066376743e+00 -4.433851426e+00 2.36 -8.898004820e-01 -3.895293347e+00 -4.322852925e+00 2.38 -5.954212909e-01 -3.719217301e+00 -4.189008998e+00 2.40 -3.485544575e-01 -3.533411767e+00 -4.032340085e+00 2.42 -1.608614239e-01 -3.328517650e+00 -3.853200717e+00 2.44 -4.261805539e-02 -3.106370519e+00 -3.652338205e+00 2.46 -1.098962656e-04 -2.869392016e+00 -3.431110217e+00 2.48 0.000000000e+00 -2.620416846e+00 -3.190995044e+00 2.50 0.000000000e+00 -2.362463118e+00 -2.933783814e+00 2.52 0.000000000e+00 -2.098617866e+00 -2.661845582e+00 2.54 0.000000000e+00 -1.832311105e+00 -2.378183035e+00 2.56 0.000000000e+00 -1.567336728e+00 -2.086487021e+00 2.58 0.000000000e+00 -1.307854392e+00 -1.791188428e+00 2.60 0.000000000e+00 -1.058381868e+00 -1.497504173e+00 2.62 0.000000000e+00 -8.237676435e-01 -1.211469989e+00 2.64 0.000000000e+00 -6.091249766e-01 -9.399428070e-01 2.66 0.000000000e+00 -4.196983882e-01 -6.905338227e-01 2.68 0.000000000e+00 -2.606268147e-01 -4.713976970e-01 2.70 0.000000000e+00 -1.365755579e-01 -2.907810864e-01 2.72 0.000000000e+00 -5.124487812e-02 -1.563307904e-01 2.74 0.000000000e+00 -6.829258400e-03 -7.446447195e-02 2.76 0.000000000e+00 0.000000000e+00 -4.501660252e-02 2.78 0.000000000e+00 0.000000000e+00 -2.836674818e-02 2.80 0.000000000e+00 0.000000000e+00 -1.547412621e-02 2.82 0.000000000e+00 0.000000000e+00 -6.479013964e-03 2.84 0.000000000e+00 0.000000000e+00 -1.379660946e-03 2.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.08 0.000000000e+00 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0.000000000e+00 0.000000000e+00 0.000000000e+00 3.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.58 0.000000000e+00 0.000000000e+00 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 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