# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Mendelev-M-I-Asta-M-Rahman-M-J-Hoyt-J-J--Al-Mg # implementation = 2009--Mendelev-M-I--Al-Mg--LAMMPS--ipr1 # composition = Al2Mg # 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 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 nan 1.06 nan 1.08 nan 1.10 4.949348463e+12 1.12 2.841506435e+12 1.14 1.641216118e+12 1.16 9.533517760e+11 1.18 5.567577228e+11 1.20 3.267831599e+11 1.22 1.927042552e+11 1.24 1.141360733e+11 1.26 6.787616110e+10 1.28 4.051691758e+10 1.30 2.426864211e+10 1.32 1.458196087e+10 1.34 8.786637015e+09 1.36 5.308163363e+09 1.38 3.214116250e+09 1.40 1.950076381e+09 1.42 1.185169376e+09 1.44 7.212791325e+08 1.46 4.394070419e+08 1.48 2.678637853e+08 1.50 1.633374666e+08 1.52 9.959218904e+07 1.54 6.069813540e+07 1.56 3.696352379e+07 1.58 2.248282586e+07 1.60 1.365308487e+07 1.62 8.274162242e+06 1.64 5.001837953e+06 1.66 3.014617834e+06 1.68 1.810501575e+06 1.70 1.082875576e+06 1.72 6.446188309e+05 1.74 3.816655093e+05 1.76 2.245961537e+05 1.78 1.312550198e+05 1.80 7.611041242e+04 1.82 4.374831947e+04 1.84 2.489920161e+04 1.86 1.401419044e+04 1.88 7.789046932e+03 1.90 4.267965723e+03 1.92 2.301220854e+03 1.94 1.218312943e+03 1.96 6.317954577e+02 1.98 3.201206966e+02 2.00 1.581248395e+02 2.02 7.608173102e+01 2.04 3.577400593e+01 2.06 1.665914424e+01 2.08 7.949597808e+00 2.10 4.138130009e+00 2.12 2.510089489e+00 2.14 1.786234065e+00 2.16 1.399224447e+00 2.18 1.118714223e+00 2.20 8.637228681e-01 2.22 6.132806563e-01 2.24 3.663358026e-01 2.26 1.258859291e-01 2.28 -1.055509939e-01 2.30 -3.266430621e-01 2.32 -5.366010112e-01 2.34 -7.347415291e-01 2.36 -9.203940815e-01 2.38 -1.092884526e+00 2.40 -1.251673921e+00 2.42 -1.395575255e+00 2.44 -1.523968886e+00 2.46 -1.637579115e+00 2.48 -1.737368363e+00 2.50 -1.824443354e+00 2.52 -1.899866525e+00 2.54 -1.964551222e+00 2.56 -2.019397080e+00 2.58 -2.065383224e+00 2.60 -2.103556563e+00 2.62 -2.135003482e+00 2.64 -2.160767492e+00 2.66 -2.181766457e+00 2.68 -2.198753649e+00 2.70 -2.212376012e+00 2.72 -2.223222191e+00 2.74 -2.231829182e+00 2.76 -2.238627663e+00 2.78 -2.243860296e+00 2.80 -2.247556242e+00 2.82 -2.249608139e+00 2.84 -2.249821306e+00 2.86 -2.247968209e+00 2.88 -2.243854776e+00 2.90 -2.237388742e+00 2.92 -2.228663277e+00 2.94 -2.218050235e+00 2.96 -2.206132112e+00 2.98 -2.193386743e+00 3.00 -2.180056639e+00 3.02 -2.166197034e+00 3.04 -2.151755826e+00 3.06 -2.136615589e+00 3.08 -2.120626129e+00 3.10 -2.103631869e+00 3.12 -2.085494126e+00 3.14 -2.066108207e+00 3.16 -2.045414934e+00 3.18 -2.023405659e+00 3.20 -2.000122094e+00 3.22 -1.975650523e+00 3.24 -1.950109298e+00 3.26 -1.923629240e+00 3.28 -1.896341051e+00 3.30 -1.868392710e+00 3.32 -1.839952448e+00 3.34 -1.811201672e+00 3.36 -1.782326940e+00 3.38 -1.753511212e+00 3.40 -1.724924484e+00 3.42 -1.696713875e+00 3.44 -1.668993206e+00 3.46 -1.641832007e+00 3.48 -1.615243858e+00 3.50 -1.589174326e+00 3.52 -1.563493138e+00 3.54 -1.538035117e+00 3.56 -1.512647599e+00 3.58 -1.487194515e+00 3.60 -1.461557026e+00 3.62 -1.435635207e+00 3.64 -1.409350712e+00 3.66 -1.382650250e+00 3.68 -1.355509706e+00 3.70 -1.327932672e+00 3.72 -1.299926051e+00 3.74 -1.271493232e+00 3.76 -1.242642734e+00 3.78 -1.213395525e+00 3.80 -1.183790246e+00 3.82 -1.153886130e+00 3.84 -1.123763379e+00 3.86 -1.093520780e+00 3.88 -1.063270316e+00 3.90 -1.033128435e+00 3.92 -1.003203607e+00 3.94 -9.735829228e-01 3.96 -9.443359655e-01 3.98 -9.155194006e-01 4.00 -8.871710469e-01 4.02 -8.593148096e-01 4.04 -8.319709456e-01 4.06 -8.051575960e-01 4.08 -7.788916554e-01 4.10 -7.531901544e-01 4.12 -7.280722262e-01 4.14 -7.035617104e-01 4.16 -6.796904115e-01 4.18 -6.564997081e-01 4.20 -6.340271438e-01 4.22 -6.122959983e-01 4.24 -5.913158635e-01 4.26 -5.710842924e-01 4.28 -5.515880630e-01 4.30 -5.328047773e-01 4.32 -5.147045652e-01 4.34 -4.972519370e-01 4.36 -4.804073200e-01 4.38 -4.641282842e-01 4.40 -4.483727801e-01 4.42 -4.330978626e-01 4.44 -4.182645794e-01 4.46 -4.038354314e-01 4.48 -3.897786122e-01 4.50 -3.760649214e-01 4.52 -3.626728097e-01 4.54 -3.495802353e-01 4.56 -3.367724119e-01 4.58 -3.242382141e-01 4.60 -3.119512399e-01 4.62 -2.998991184e-01 4.64 -2.880739448e-01 4.66 -2.764287002e-01 4.68 -2.649568435e-01 4.70 -2.536724897e-01 4.72 -2.425489051e-01 4.74 -2.312713713e-01 4.76 -2.200127042e-01 4.78 -2.090986757e-01 4.80 -1.987597004e-01 4.82 -1.891792528e-01 4.84 -1.805989719e-01 4.86 -1.725693067e-01 4.88 -1.644696010e-01 4.90 -1.557816015e-01 4.92 -1.462020966e-01 4.94 -1.355905582e-01 4.96 -1.239264475e-01 4.98 -1.112472031e-01 5.00 -9.768905467e-02 5.02 -8.365977331e-02 5.04 -6.947158308e-02 5.06 -5.544006696e-02 5.08 -4.183476461e-02 5.10 -2.884325016e-02 5.12 -1.658949771e-02 5.14 -5.148664397e-03 5.16 5.441089131e-03 5.18 1.516921382e-02 5.20 2.404537674e-02 5.22 3.209367918e-02 5.24 3.934817340e-02 5.26 4.584941565e-02 5.28 5.164183807e-02 5.30 5.677176039e-02 5.32 6.128593125e-02 5.34 6.523080195e-02 5.36 6.865206575e-02 5.38 7.159403161e-02 5.40 7.409910541e-02 5.42 7.620736991e-02 5.44 7.795622699e-02 5.46 7.938007405e-02 5.48 8.050999232e-02 5.50 8.137343031e-02 5.52 8.199386951e-02 5.54 8.239046297e-02 5.56 8.257763976e-02 5.58 8.256467044e-02 5.60 8.235519019e-02 5.62 8.194718958e-02 5.64 8.133818167e-02 5.66 8.053026765e-02 5.68 7.952915708e-02 5.70 7.834331201e-02 5.72 7.698347507e-02 5.74 7.546223647e-02 5.76 7.379363443e-02 5.78 7.199278750e-02 5.80 7.007555750e-02 5.82 6.805824157e-02 5.84 6.595729240e-02 5.86 6.378906518e-02 5.88 6.156959013e-02 5.90 5.931436958e-02 5.92 5.703819829e-02 5.94 5.475500592e-02 5.96 5.247772046e-02 5.98 5.021815156e-02 6.00 4.798689245e-02