# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Mendelev-M-I-Zhang-F-Ye-Z-et-al--Al-Sm # implementation = 2015--Mendelev-M-I--Al-Sm--LAMMPS--ipr1 # composition = AlSm2 # 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 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 nan 1.12 nan 1.14 nan 1.16 5.297011661e+04 1.18 4.531791232e+04 1.20 3.817362153e+04 1.22 3.149614573e+04 1.24 2.537295033e+04 1.26 2.040307360e+04 1.28 1.644548565e+04 1.30 1.328589192e+04 1.32 1.075723708e+04 1.34 8.728732029e+03 1.36 7.097527916e+03 1.38 5.782638853e+03 1.40 4.720224762e+03 1.42 3.859843001e+03 1.44 3.161574256e+03 1.46 2.593718950e+03 1.48 2.131092943e+03 1.50 1.753606788e+03 1.52 1.445124757e+03 1.54 1.192666373e+03 1.56 9.857751047e+02 1.58 8.160155385e+02 1.60 6.765674427e+02 1.62 5.618962560e+02 1.64 4.674914417e+02 1.66 3.896734677e+02 1.68 3.254354833e+02 1.70 2.723266655e+02 1.72 2.283536563e+02 1.74 1.918925568e+02 1.76 1.616201853e+02 1.78 1.364557006e+02 1.80 1.155118791e+02 1.82 9.805771593e+01 1.84 8.348733562e+01 1.86 7.129793819e+01 1.88 6.107707992e+01 1.90 5.248552922e+01 1.92 4.524274631e+01 1.94 3.911825328e+01 1.96 3.392382121e+01 1.98 2.950342066e+01 2.00 2.572798734e+01 2.02 2.249211968e+01 2.04 1.970688991e+01 2.06 1.729628153e+01 2.08 1.519697073e+01 2.10 1.335593885e+01 2.12 1.173150064e+01 2.14 1.029075581e+01 2.16 9.006442866e+00 2.18 7.855616416e+00 2.20 6.819760256e+00 2.22 5.885461696e+00 2.24 5.042299292e+00 2.26 4.280794358e+00 2.28 3.591356071e+00 2.30 2.964290403e+00 2.32 2.391114400e+00 2.34 1.866039263e+00 2.36 1.384446295e+00 2.38 9.418168542e-01 2.40 5.334544209e-01 2.42 1.543907587e-01 2.44 -2.000781934e-01 2.46 -5.335112614e-01 2.48 -8.482248165e-01 2.50 -1.146027948e+00 2.52 -1.428580680e+00 2.54 -1.697380716e+00 2.56 -1.953670199e+00 2.58 -2.198332474e+00 2.60 -2.431830604e+00 2.62 -2.654216530e+00 2.64 -2.865236526e+00 2.66 -3.064380955e+00 2.68 -3.250506518e+00 2.70 -3.422091243e+00 2.72 -3.575431739e+00 2.74 -3.708488155e+00 2.76 -3.822731589e+00 2.78 -3.920286609e+00 2.80 -4.003861552e+00 2.82 -4.076358283e+00 2.84 -4.140109388e+00 2.86 -4.196259456e+00 2.88 -4.245779661e+00 2.90 -4.289001972e+00 2.92 -4.325543249e+00 2.94 -4.354799294e+00 2.96 -4.376163146e+00 2.98 -4.389230415e+00 3.00 -4.393879169e+00 3.02 -4.390432536e+00 3.04 -4.379754749e+00 3.06 -4.363231289e+00 3.08 -4.342597593e+00 3.10 -4.319572934e+00 3.12 -4.295338998e+00 3.14 -4.270595851e+00 3.16 -4.245917075e+00 3.18 -4.221762084e+00 3.20 -4.198463306e+00 3.22 -4.176220725e+00 3.24 -4.155104472e+00 3.26 -4.135065744e+00 3.28 -4.115955114e+00 3.30 -4.097546577e+00 3.32 -4.079568212e+00 3.34 -4.061737132e+00 3.36 -4.043795753e+00 3.38 -4.025545161e+00 3.40 -4.006872046e+00 3.42 -3.987757367e+00 3.44 -3.968200612e+00 3.46 -3.948141537e+00 3.48 -3.927428370e+00 3.50 -3.905835322e+00 3.52 -3.883161285e+00 3.54 -3.859259141e+00 3.56 -3.834040833e+00 3.58 -3.807475597e+00 3.60 -3.779582778e+00 3.62 -3.750420382e+00 3.64 -3.720070223e+00 3.66 -3.688620302e+00 3.68 -3.656144751e+00 3.70 -3.622681428e+00 3.72 -3.588209663e+00 3.74 -3.552654688e+00 3.76 -3.515902061e+00 3.78 -3.477793985e+00 3.80 -3.438151086e+00 3.82 -3.396806911e+00 3.84 -3.353624554e+00 3.86 -3.308510982e+00 3.88 -3.261429819e+00 3.90 -3.212410970e+00 3.92 -3.161555751e+00 3.94 -3.109037625e+00 3.96 -3.055089998e+00 3.98 -2.999978054e+00 4.00 -2.943955204e+00 4.02 -2.887207850e+00 4.04 -2.829867682e+00 4.06 -2.772065673e+00 4.08 -2.713938800e+00 4.10 -2.655631720e+00 4.12 -2.597299348e+00 4.14 -2.539110441e+00 4.16 -2.481252265e+00 4.18 -2.423934488e+00 4.20 -2.367357476e+00 4.22 -2.311668962e+00 4.24 -2.256978487e+00 4.26 -2.203376075e+00 4.28 -2.150944888e+00 4.30 -2.099768846e+00 4.32 -2.049936149e+00 4.34 -2.001539562e+00 4.36 -1.954674241e+00 4.38 -1.909433843e+00 4.40 -1.865905536e+00 4.42 -1.824164519e+00 4.44 -1.784268543e+00 4.46 -1.746252867e+00 4.48 -1.710126033e+00 4.50 -1.675866740e+00 4.52 -1.643422048e+00 4.54 -1.612707076e+00 4.56 -1.583606269e+00 4.58 -1.555976250e+00 4.60 -1.529650210e+00 4.62 -1.504443701e+00 4.64 -1.480161636e+00 4.66 -1.456606238e+00 4.68 -1.433585592e+00 4.70 -1.410922395e+00 4.72 -1.388462416e+00 4.74 -1.366082160e+00 4.76 -1.343695027e+00 4.78 -1.321255411e+00 4.80 -1.298759814e+00 4.82 -1.276244309e+00 4.84 -1.253777346e+00 4.86 -1.231446936e+00 4.88 -1.209341220e+00 4.90 -1.187521298e+00 4.92 -1.165991074e+00 4.94 -1.144716281e+00 4.96 -1.123661145e+00 4.98 -1.102791862e+00 5.00 -1.082076770e+00 5.02 -1.061486533e+00 5.04 -1.040994255e+00 5.06 -1.020575485e+00 5.08 -1.000208337e+00 5.10 -9.798738620e-01 5.12 -9.595555409e-01 5.14 -9.392393040e-01 5.16 -9.189146286e-01 5.18 -8.985721504e-01 5.20 -8.782068610e-01 5.22 -8.578139491e-01 5.24 -8.373937521e-01 5.26 -8.169448070e-01 5.28 -7.964730172e-01 5.30 -7.759796018e-01 5.32 -7.554722709e-01 5.34 -7.349616884e-01 5.36 -7.144485841e-01 5.38 -6.939482705e-01 5.40 -6.734780687e-01 5.42 -6.530267217e-01 5.44 -6.326145349e-01 5.46 -6.122689466e-01 5.48 -5.919874844e-01 5.50 -5.715424451e-01 5.52 -5.511185991e-01 5.54 -5.309399644e-01 5.56 -5.111649773e-01 5.58 -4.919133968e-01 5.60 -4.734362746e-01 5.62 -4.553682541e-01 5.64 -4.371836218e-01 5.66 -4.184719924e-01 5.68 -3.989339900e-01 5.70 -3.786738225e-01 5.72 -3.578384431e-01 5.74 -3.365958510e-01 5.76 -3.151391266e-01 5.78 -2.934180616e-01 5.80 -2.714164933e-01 5.82 -2.491963795e-01 5.84 -2.268732502e-01 5.86 -2.045966802e-01 5.88 -1.825013708e-01 5.90 -1.608995352e-01 5.92 -1.401613894e-01 5.94 -1.205289406e-01 5.96 -1.021453680e-01 5.98 -8.508133336e-02 6.00 -6.935574519e-02