# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1997--Broughton-J-Q-Meli-C-A-Vashishta-P-Kalia-R-K--Si-O # implementation = 1997--Broughton-J-Q--Si-O--LAMMPS--ipr1 # composition = O3Si # 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 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 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 4.330715800e+02 nan nan 0.98 3.693848160e+02 nan nan 1.00 3.152324772e+02 nan nan 1.02 2.697202975e+02 nan nan 1.04 2.320846941e+02 nan nan 1.06 2.014491928e+02 4.000261176e+02 nan 1.08 1.765083541e+02 3.466545175e+02 4.205540480e+02 1.10 1.555159667e+02 2.995724896e+02 3.699549344e+02 1.12 1.371530205e+02 2.581169465e+02 3.269310058e+02 1.14 1.209083882e+02 2.217843650e+02 2.891895256e+02 1.16 1.064835179e+02 1.901925145e+02 2.556054752e+02 1.18 9.364416552e+01 1.630497338e+02 2.256186611e+02 1.20 8.220416064e+01 1.400977904e+02 1.987877844e+02 1.22 7.201895381e+01 1.210448916e+02 1.747630866e+02 1.24 6.298006805e+01 1.054962778e+02 1.532680460e+02 1.26 5.500680017e+01 9.293771463e+01 1.340824892e+02 1.28 4.804610599e+01 8.282011787e+01 1.170387243e+02 1.30 4.205823453e+01 7.454564583e+01 1.020077665e+02 1.32 3.700453314e+01 6.748118631e+01 8.888322426e+01 1.34 3.282614964e+01 6.123988762e+01 7.757629832e+01 1.36 2.941604029e+01 5.568343695e+01 6.800310380e+01 1.38 2.659825573e+01 5.072191439e+01 6.006133326e+01 1.40 2.416979445e+01 4.627752139e+01 5.360036922e+01 1.42 2.200100905e+01 4.228391078e+01 4.838602750e+01 1.44 2.004750205e+01 3.868437001e+01 4.408831926e+01 1.46 1.828270835e+01 3.543069723e+01 4.036922077e+01 1.48 1.668372490e+01 3.248167788e+01 3.703942861e+01 1.50 1.523077279e+01 2.980112504e+01 3.403598538e+01 1.52 1.390605232e+01 2.735700707e+01 3.131957440e+01 1.54 1.269589930e+01 2.512034460e+01 2.885681646e+01 1.56 1.158762384e+01 2.306762344e+01 2.661968882e+01 1.58 1.057016446e+01 2.117861463e+01 2.458245059e+01 1.60 9.633818102e+00 1.943598451e+01 2.272212878e+01 1.62 8.769760412e+00 1.782539115e+01 2.101735008e+01 1.64 7.970564930e+00 1.633479272e+01 1.945083367e+01 1.66 7.230734746e+00 1.495301050e+01 1.800762372e+01 1.68 6.545230944e+00 1.367025844e+01 1.667499413e+01 1.70 5.909023722e+00 1.247779015e+01 1.544172908e+01 1.72 5.318264675e+00 1.136772505e+01 1.429776512e+01 1.74 4.769681746e+00 1.033392224e+01 1.323428627e+01 1.76 4.260506280e+00 9.371174713e+00 1.224252300e+01 1.78 3.788407282e+00 8.475065353e+00 1.131486581e+01 1.80 3.351183674e+00 7.641854043e+00 1.044548666e+01 1.82 2.946759847e+00 6.868371551e+00 9.629306960e+00 1.84 2.574150715e+00 6.151956313e+00 8.861955344e+00 1.86 2.232029951e+00 5.490773499e+00 8.140164254e+00 1.88 1.919352717e+00 4.882892816e+00 7.460778898e+00 1.90 1.635251245e+00 4.326396730e+00 6.820933906e+00 1.92 1.378905154e+00 3.819436609e+00 6.218178417e+00 1.94 1.149482633e+00 3.360132932e+00 5.650429804e+00 1.96 9.458444215e-01 2.946009284e+00 5.115813955e+00 1.98 7.664355835e-01 2.573813195e+00 4.612602892e+00 2.00 6.100348493e-01 2.241066305e+00 4.139582287e+00 2.02 4.751256856e-01 1.945020765e+00 3.695764526e+00 2.04 3.596730581e-01 1.682626383e+00 3.280344836e+00 2.06 2.621153764e-01 1.450588648e+00 2.892667873e+00 2.08 1.809375147e-01 1.245474897e+00 2.532195239e+00 2.10 1.136533276e-01 1.063853007e+00 2.198917136e+00 2.12 5.769515462e-02 9.024366081e-01 1.892756989e+00 2.14 1.059585344e-02 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-2.237816381e-01 -1.557213300e-01 2.52 -3.294732290e-01 -2.372643358e-01 -1.739404580e-01 2.54 -3.326304436e-01 -2.494721078e-01 -1.901723323e-01 2.56 -3.348964781e-01 -2.605128471e-01 -2.045617374e-01 2.58 -3.363309639e-01 -2.704852319e-01 -2.172416207e-01 2.60 -3.369888250e-01 -2.794795892e-01 -2.283342492e-01 2.62 -3.369206872e-01 -2.875786362e-01 -2.379521393e-01 2.64 -3.361732484e-01 -2.948581520e-01 -2.461988982e-01 2.66 -3.347896158e-01 -3.013875858e-01 -2.531699880e-01 2.68 -3.328096104e-01 -3.072306095e-01 -2.589534197e-01 2.70 -3.302700452e-01 -3.124456185e-01 -2.636303829e-01 2.72 -3.272049767e-01 -3.170861875e-01 -2.672758202e-01 2.74 -3.236459351e-01 -3.212014834e-01 -2.699589476e-01 2.76 -3.196468955e-01 -3.248269461e-01 -2.717932571e-01 2.78 -3.153816950e-01 -3.279465551e-01 -2.731314006e-01 2.80 -3.108956361e-01 -3.305904678e-01 -2.740684465e-01 2.82 -3.062074060e-01 -3.327954706e-01 -2.746457604e-01 2.84 -3.013341838e-01 -3.345954633e-01 -2.749012608e-01 2.86 -2.962917669e-01 -3.360216966e-01 -2.748697074e-01 2.88 -2.910946860e-01 -3.370870861e-01 -2.745829647e-01 2.90 -2.857563095e-01 -3.376624350e-01 -2.740702421e-01 2.92 -2.802889397e-01 -3.377366248e-01 -2.733583132e-01 2.94 -2.747039041e-01 -3.373370921e-01 -2.724717169e-01 2.96 -2.691134526e-01 -3.364894054e-01 -2.714329403e-01 2.98 -2.636232661e-01 -3.352174073e-01 -2.702625867e-01 3.00 -2.582375083e-01 -3.335433459e-01 -2.689795292e-01 3.02 -2.529597927e-01 -3.314879946e-01 -2.676010512e-01 3.04 -2.477932326e-01 -3.290707628e-01 -2.661429751e-01 3.06 -2.427207731e-01 -3.263097968e-01 -2.646197805e-01 3.08 -2.376051955e-01 -3.232220735e-01 -2.630447122e-01 3.10 -2.324246143e-01 -3.198234859e-01 -2.614298796e-01 3.12 -2.271846253e-01 -3.161289221e-01 -2.597863476e-01 3.14 -2.218903999e-01 -3.121523379e-01 -2.581242203e-01 3.16 -2.165467181e-01 -3.079068241e-01 -2.564527175e-01 3.18 -2.111609225e-01 -3.034046678e-01 -2.547756707e-01 3.20 -2.058121705e-01 -2.986574095e-01 -2.529833273e-01 3.22 -2.005354474e-01 -2.936758958e-01 -2.510339077e-01 3.24 -1.953320060e-01 -2.884703274e-01 -2.489373237e-01 3.26 -1.902028929e-01 -2.830503045e-01 -2.467028129e-01 3.28 -1.851489665e-01 -2.774248680e-01 -2.443389878e-01 3.30 -1.801709139e-01 -2.716025373e-01 -2.418538806e-01 3.32 -1.752692658e-01 -2.655913464e-01 -2.392549847e-01 3.34 -1.704444112e-01 -2.593988760e-01 -2.365492937e-01 3.36 -1.656966097e-01 -2.530322846e-01 -2.337433361e-01 3.38 -1.610260034e-01 -2.465455033e-01 -2.308432090e-01 3.40 -1.564326282e-01 -2.401382780e-01 -2.278546078e-01 3.42 -1.519164230e-01 -2.338329552e-01 -2.247828550e-01 3.44 -1.474772397e-01 -2.276301590e-01 -2.216329256e-01 3.46 -1.431148510e-01 -2.215303421e-01 -2.184094717e-01 3.48 -1.388289581e-01 -2.155338014e-01 -2.151168447e-01 3.50 -1.346191981e-01 -2.096406914e-01 -2.117591157e-01 3.52 -1.304851502e-01 -2.038510369e-01 -2.083400954e-01 3.54 -1.264263417e-01 -1.981647448e-01 -2.048633513e-01 3.56 -1.224422538e-01 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-2.340376417e-02 -3.433141543e-02 4.64 6.446817296e-04 -2.213645331e-02 -3.263447006e-02 4.66 1.304330937e-03 -2.092424423e-02 -3.098827147e-02 4.68 1.889590508e-03 -1.976639051e-02 -2.939215763e-02 4.70 2.401534129e-03 -1.866215646e-02 -2.784547489e-02 4.72 2.841216283e-03 -1.761081708e-02 -2.634757798e-02 4.74 3.209672658e-03 -1.661165792e-02 -2.489782998e-02 4.76 3.507920544e-03 -1.566397503e-02 -2.349560237e-02 4.78 3.736959218e-03 -1.476018329e-02 -2.214027493e-02 4.80 3.897770323e-03 -1.388749053e-02 -2.083123580e-02 4.82 3.991318238e-03 -1.304525423e-02 -1.956788135e-02 4.84 4.018550442e-03 -1.223307747e-02 -1.834961621e-02 4.86 3.980397859e-03 -1.145056880e-02 -1.717585319e-02 4.88 3.877775214e-03 -1.069734216e-02 -1.604601323e-02 4.90 3.711581357e-03 -9.973016890e-03 -1.495952534e-02 4.92 3.482738053e-03 -9.277217673e-03 -1.391582651e-02 4.94 3.230572441e-03 -8.609574467e-03 -1.291436170e-02 4.96 2.989108316e-03 -7.969722476e-03 -1.195458371e-02 4.98 2.758185322e-03 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