# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Al # implementation = 2025--Sharifi-H--Cr-Ti-Al--LAMMPS--ipr1 # composition = AlCr2Ti # 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 2025-07-01 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 2.388712038e+02 2.388712038e+02 1.00 2.235214516e+02 2.235214516e+02 1.02 2.093457872e+02 2.093457872e+02 1.04 1.972712372e+02 1.972712372e+02 1.06 1.868304635e+02 1.868304635e+02 1.08 1.774851694e+02 1.774851694e+02 1.10 1.688608904e+02 1.688608904e+02 1.12 1.607052410e+02 1.607052410e+02 1.14 1.528553287e+02 1.528553287e+02 1.16 1.452127496e+02 1.452127496e+02 1.18 1.377245790e+02 1.377245790e+02 1.20 1.303690364e+02 1.303690364e+02 1.22 1.231447966e+02 1.231447966e+02 1.24 1.160631298e+02 1.160631298e+02 1.26 1.091422175e+02 1.091422175e+02 1.28 1.024031552e+02 1.024031552e+02 1.30 9.586720679e+01 9.586720679e+01 1.32 8.955400474e+01 8.955400474e+01 1.34 8.348045245e+01 8.348045245e+01 1.36 7.766013794e+01 7.766013794e+01 1.38 7.210310910e+01 7.210310910e+01 1.40 6.681590097e+01 6.681590097e+01 1.42 6.180173343e+01 6.180173343e+01 1.44 5.706082257e+01 5.706082257e+01 1.46 5.259072492e+01 5.259072492e+01 1.48 4.838671268e+01 4.838671268e+01 1.50 4.444215634e+01 4.444215634e+01 1.52 4.074889240e+01 4.074889240e+01 1.54 3.729756479e+01 3.729756479e+01 1.56 3.407793165e+01 3.407793165e+01 1.58 3.107914032e+01 3.107914032e+01 1.60 2.828996763e+01 2.828996763e+01 1.62 2.569902291e+01 2.569902291e+01 1.64 2.329491474e+01 2.329491474e+01 1.66 2.106638167e+01 2.106638167e+01 1.68 1.900241819e+01 1.900241819e+01 1.70 1.709236616e+01 1.709236616e+01 1.72 1.532598040e+01 1.532598040e+01 1.74 1.369347614e+01 1.369347614e+01 1.76 1.218556078e+01 1.218556078e+01 1.78 1.079344850e+01 1.079344850e+01 1.80 9.508861639e+00 9.508861639e+00 1.82 8.324025011e+00 8.324025011e+00 1.84 7.231657350e+00 7.231657350e+00 1.86 6.224959529e+00 6.224959529e+00 1.88 5.297598568e+00 5.297598568e+00 1.90 4.443696567e+00 4.443696567e+00 1.92 3.657808536e+00 3.657808536e+00 1.94 2.934889657e+00 2.934889657e+00 1.96 2.270272696e+00 2.270272696e+00 1.98 1.659645794e+00 1.659645794e+00 2.00 1.099030412e+00 1.099030412e+00 2.02 5.847595890e-01 5.847595890e-01 2.04 1.134540348e-01 1.134540348e-01 2.06 -3.180084901e-01 -3.180084901e-01 2.08 -7.125125796e-01 -7.125125796e-01 2.10 -1.072661939e+00 -1.072661939e+00 2.12 -1.400848899e+00 -1.400848899e+00 2.14 -1.699307776e+00 -1.699307776e+00 2.16 -1.970125444e+00 -1.970125444e+00 2.18 -2.215253549e+00 -2.215253549e+00 2.20 -2.436525241e+00 -2.436525241e+00 2.22 -2.635653152e+00 -2.635653152e+00 2.24 -2.814234100e+00 -2.814234100e+00 2.26 -2.973756887e+00 -2.973756887e+00 2.28 -3.115609551e+00 -3.115609551e+00 2.30 -3.241086124e+00 -3.241086124e+00 2.32 -3.351392932e+00 -3.351392932e+00 2.34 -3.447654466e+00 -3.447654466e+00 2.36 -3.530918853e+00 -3.530918853e+00 2.38 -3.602162952e+00 -3.602162952e+00 2.40 -3.662297113e+00 -3.662297113e+00 2.42 -3.712169602e+00 -3.712169602e+00 2.44 -3.752570738e+00 -3.752570738e+00 2.46 -3.784236739e+00 -3.784236739e+00 2.48 -3.807853317e+00 -3.807853317e+00 2.50 -3.824059024e+00 -3.824059024e+00 2.52 -3.833448369e+00 -3.833448369e+00 2.54 -3.836572732e+00 -3.836572732e+00 2.56 -3.833923110e+00 -3.833923110e+00 2.58 -3.825945269e+00 -3.825945269e+00 2.60 -3.813057722e+00 -3.813057722e+00 2.62 -3.795653495e+00 -3.795653495e+00 2.64 -3.774102769e+00 -3.774102769e+00 2.66 -3.748753868e+00 -3.748753868e+00 2.68 -3.719933174e+00 -3.719933174e+00 2.70 -3.687946341e+00 -3.687946341e+00 2.72 -3.653079504e+00 -3.653079504e+00 2.74 -3.615600437e+00 -3.615600437e+00 2.76 -3.575759645e+00 -3.575759645e+00 2.78 -3.533791383e+00 -3.533791383e+00 2.80 -3.489914595e+00 -3.489914595e+00 2.82 -3.444333780e+00 -3.444333780e+00 2.84 -3.397239769e+00 -3.397239769e+00 2.86 -3.348810443e+00 -3.348810443e+00 2.88 -3.299211390e+00 -3.299211390e+00 2.90 -3.248596526e+00 -3.248596526e+00 2.92 -3.197108684e+00 -3.197108684e+00 2.94 -3.144880190e+00 -3.144880190e+00 2.96 -3.092033426e+00 -3.092033426e+00 2.98 -3.038681379e+00 -3.038681379e+00 3.00 -2.984928180e+00 -2.984928180e+00 3.02 -2.930828844e+00 -2.930828844e+00 3.04 -2.875939262e+00 -2.875939262e+00 3.06 -2.820067431e+00 -2.820067431e+00 3.08 -2.765515244e+00 -2.765515244e+00 3.10 -2.710996015e+00 -2.710996015e+00 3.12 -2.656541911e+00 -2.656541911e+00 3.14 -2.602208370e+00 -2.602208370e+00 3.16 -2.548045483e+00 -2.548045483e+00 3.18 -2.494098332e+00 -2.494098332e+00 3.20 -2.440407311e+00 -2.440407311e+00 3.22 -2.387008441e+00 -2.387008441e+00 3.24 -2.333933673e+00 -2.333933673e+00 3.26 -2.281211194e+00 -2.281211194e+00 3.28 -2.228865723e+00 -2.228865723e+00 3.30 -2.176918818e+00 -2.176918818e+00 3.32 -2.125389182e+00 -2.125389182e+00 3.34 -2.074292987e+00 -2.074292987e+00 3.36 -2.023644202e+00 -2.023644202e+00 3.38 -1.973454954e+00 -1.973454954e+00 3.40 -1.923735898e+00 -1.923735898e+00 3.42 -1.874496630e+00 -1.874496630e+00 3.44 -1.825746128e+00 -1.825746128e+00 3.46 -1.777493222e+00 -1.777493222e+00 3.48 -1.729747119e+00 -1.729747119e+00 3.50 -1.682517959e+00 -1.682517959e+00 3.52 -1.635817407e+00 -1.635817407e+00 3.54 -1.589659282e+00 -1.589659282e+00 3.56 -1.544060202e+00 -1.544060202e+00 3.58 -1.499040234e+00 -1.499040234e+00 3.60 -1.454623513e+00 -1.454623513e+00 3.62 -1.410838809e+00 -1.410838809e+00 3.64 -1.367719986e+00 -1.367719986e+00 3.66 -1.325306307e+00 -1.325306307e+00 3.68 -1.283642522e+00 -1.283642522e+00 3.70 -1.242778678e+00 -1.242778678e+00 3.72 -1.202769592e+00 -1.202769592e+00 3.74 -1.163673934e+00 -1.163673934e+00 3.76 -1.125552892e+00 -1.125552892e+00 3.78 -1.088468413e+00 -1.088468413e+00 3.80 -1.052481074e+00 -1.052481074e+00 3.82 -1.017647638e+00 -1.017647638e+00 3.84 -9.840184554e-01 -9.840184554e-01 3.86 -9.516348583e-01 -9.516348583e-01 3.88 -9.205267607e-01 -9.205267607e-01 3.90 -8.907106643e-01 -8.907106643e-01 3.92 -8.621882695e-01 -8.621882695e-01 3.94 -8.349458327e-01 -8.349458327e-01 3.96 -8.089543686e-01 -8.089543686e-01 3.98 -7.841706999e-01 -7.841706999e-01 4.00 -7.605392838e-01 -7.605392838e-01 4.02 -7.379946754e-01 -7.379946754e-01 4.04 -7.164644184e-01 -7.164644184e-01 4.06 -6.958721329e-01 -6.958721329e-01 4.08 -6.761405595e-01 -6.761405595e-01 4.10 -6.571943392e-01 -6.571943392e-01 4.12 -6.389623528e-01 -6.389623528e-01 4.14 -6.213794987e-01 -6.213794987e-01 4.16 -6.043878520e-01 -6.043878520e-01 4.18 -5.879372099e-01 -5.879372099e-01 4.20 -5.719850838e-01 -5.719850838e-01 4.22 -5.564962406e-01 -5.564962406e-01 4.24 -5.414419178e-01 -5.414419178e-01 4.26 -5.266606089e-01 -5.266606089e-01 4.28 -5.093838831e-01 -5.093838831e-01 4.30 -4.824188506e-01 -4.824188506e-01 4.32 -4.447145138e-01 -4.447145138e-01 4.34 -4.257891601e-01 -4.257891601e-01 4.36 -4.145004217e-01 -4.145004217e-01 4.38 -4.035000015e-01 -4.035000015e-01 4.40 -3.927808031e-01 -3.927808031e-01 4.42 -3.823360743e-01 -3.823360743e-01 4.44 -3.721592974e-01 -3.721592974e-01 4.46 -3.622441282e-01 -3.622441282e-01 4.48 -3.525843637e-01 -3.525843637e-01 4.50 -3.431739268e-01 -3.431739268e-01 4.52 -3.340068591e-01 -3.340068591e-01 4.54 -3.250773181e-01 -3.250773181e-01 4.56 -3.163795753e-01 -3.163795753e-01 4.58 -3.079080156e-01 -3.079080156e-01 4.60 -2.996571367e-01 -2.996571367e-01 4.62 -2.916215481e-01 -2.916215481e-01 4.64 -2.837959704e-01 -2.837959704e-01 4.66 -2.761752341e-01 -2.761752341e-01 4.68 -2.687542790e-01 -2.687542790e-01 4.70 -2.615281525e-01 -2.615281525e-01 4.72 -2.544920088e-01 -2.544920088e-01 4.74 -2.476411077e-01 -2.476411077e-01 4.76 -2.409708125e-01 -2.409708125e-01 4.78 -2.344765898e-01 -2.344765898e-01 4.80 -2.281540068e-01 -2.281540068e-01 4.82 -2.219987307e-01 -2.219987307e-01 4.84 -2.160065271e-01 -2.160065271e-01 4.86 -2.101732577e-01 -2.101732577e-01 4.88 -2.044948798e-01 -2.044948798e-01 4.90 -1.989674439e-01 -1.989674439e-01 4.92 -1.932336085e-01 -1.932336085e-01 4.94 -1.828554758e-01 -1.828554758e-01 4.96 -1.557299745e-01 -1.557299745e-01 4.98 -9.116286757e-02 -9.116286757e-02 5.00 -2.179270104e-24 -2.184021055e-24 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00