# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti # implementation = 2025--Sharifi-H--Cr-Ti--LAMMPS--ipr1 # composition = CrTi2 # 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 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 2.457280565e+02 0.92 2.316350894e+02 0.94 2.185641933e+02 0.96 2.064516755e+02 0.98 1.951664295e+02 1.00 1.846008481e+02 1.02 1.749162164e+02 1.04 1.673825831e+02 1.06 1.614078590e+02 1.08 1.563040135e+02 1.10 1.516010774e+02 1.12 1.469919475e+02 1.14 1.422890872e+02 1.16 1.373911329e+02 1.18 1.322573739e+02 1.20 1.268884059e+02 1.22 1.213116287e+02 1.24 1.155705292e+02 1.26 1.097168903e+02 1.28 1.038052583e+02 1.30 9.788913203e+01 1.32 9.201845360e+01 1.34 8.623807294e+01 1.36 8.058692644e+01 1.38 7.509772756e+01 1.40 6.979701792e+01 1.42 6.470546312e+01 1.44 5.983830427e+01 1.46 5.520589669e+01 1.48 5.081429092e+01 1.50 4.666582022e+01 1.52 4.275967189e+01 1.54 3.909242492e+01 1.56 3.565854101e+01 1.58 3.245081148e+01 1.60 2.946075519e+01 1.62 2.667896308e+01 1.64 2.409539467e+01 1.66 2.169962960e+01 1.68 1.948107756e+01 1.70 1.742915106e+01 1.72 1.553340484e+01 1.74 1.378364615e+01 1.76 1.217001959e+01 1.78 1.068307079e+01 1.80 9.313793860e+00 1.82 8.053654530e+00 1.84 6.894606699e+00 1.86 5.829101754e+00 1.88 4.850086354e+00 1.90 3.950993617e+00 1.92 3.125729232e+00 1.94 2.368653749e+00 1.96 1.674562238e+00 1.98 1.038662054e+00 2.00 4.565494928e-01 2.02 -7.581680335e-02 2.04 -5.621494256e-01 2.06 -1.005869146e+00 2.08 -1.410126844e+00 2.10 -1.777742619e+00 2.12 -2.111295727e+00 2.14 -2.413193159e+00 2.16 -2.685681334e+00 2.18 -2.930856645e+00 2.20 -3.150675307e+00 2.22 -3.346962564e+00 2.24 -3.521421280e+00 2.26 -3.675639975e+00 2.28 -3.811100325e+00 2.30 -3.929184176e+00 2.32 -4.031180086e+00 2.34 -4.118289450e+00 2.36 -4.191632208e+00 2.38 -4.252252190e+00 2.40 -4.301122099e+00 2.42 -4.339148174e+00 2.44 -4.367174552e+00 2.46 -4.385988280e+00 2.48 -4.396385990e+00 2.50 -4.399109625e+00 2.52 -4.394454748e+00 2.54 -4.383221983e+00 2.56 -4.365968797e+00 2.58 -4.343226367e+00 2.60 -4.315487026e+00 2.62 -4.283206172e+00 2.64 -4.246804828e+00 2.66 -4.206672063e+00 2.68 -4.163167255e+00 2.70 -4.116622243e+00 2.72 -4.067343335e+00 2.74 -4.015613207e+00 2.76 -3.961692657e+00 2.78 -3.905822225e+00 2.80 -3.848223677e+00 2.82 -3.789101336e+00 2.84 -3.728643286e+00 2.86 -3.667022458e+00 2.88 -3.604397612e+00 2.90 -3.540914246e+00 2.92 -3.476705451e+00 2.94 -3.411892716e+00 2.96 -3.346586709e+00 2.98 -3.280888027e+00 3.00 -3.214887910e+00 3.02 -3.148503060e+00 3.04 -3.079589327e+00 3.06 -3.006915668e+00 3.08 -2.939970942e+00 3.10 -2.873185236e+00 3.12 -2.806484587e+00 3.14 -2.739912880e+00 3.16 -2.673509387e+00 3.18 -2.607309195e+00 3.20 -2.541343605e+00 3.22 -2.475640522e+00 3.24 -2.410224825e+00 3.26 -2.345118730e+00 3.28 -2.280342147e+00 3.30 -2.215913035e+00 3.32 -2.151847762e+00 3.34 -2.088161480e+00 3.36 -2.024868520e+00 3.38 -1.961982822e+00 3.40 -1.899518394e+00 3.42 -1.837489835e+00 3.44 -1.775912895e+00 3.46 -1.714805106e+00 3.48 -1.654186471e+00 3.50 -1.594080198e+00 3.52 -1.534513500e+00 3.54 -1.475518418e+00 3.56 -1.417132661e+00 3.58 -1.359400441e+00 3.60 -1.302373248e+00 3.62 -1.246110532e+00 3.64 -1.190680230e+00 3.66 -1.136159057e+00 3.68 -1.082632501e+00 3.70 -1.030194423e+00 3.72 -9.789461883e-01 3.74 -9.289952712e-01 3.76 -8.804532796e-01 3.78 -8.334334107e-01 3.80 -7.880473814e-01 3.82 -7.444019504e-01 3.84 -7.025952013e-01 3.86 -6.627128206e-01 3.88 -6.248246340e-01 3.90 -5.889816836e-01 3.92 -5.552141067e-01 3.94 -5.235300143e-01 3.96 -4.939154984e-01 3.98 -4.663357807e-01 4.00 -4.407374095e-01 4.02 -4.170513215e-01 4.04 -3.951964944e-01 4.06 -3.750838852e-01 4.08 -3.566203353e-01 4.10 -3.397121500e-01 4.12 -3.242681204e-01 4.14 -3.102018209e-01 4.16 -2.974331124e-01 4.18 -2.858888502e-01 4.20 -2.755028769e-01 4.22 -2.662154344e-01 4.24 -2.579721548e-01 4.26 -2.493066644e-01 4.28 -2.148043072e-01 4.30 -1.344896001e-01 4.32 -3.926700704e-02 4.34 -9.827110507e-03 4.36 -8.507627794e-03 4.38 -7.256873276e-03 4.40 -6.071456028e-03 4.42 -4.948395483e-03 4.44 -3.884971112e-03 4.46 -2.878636625e-03 4.48 -1.926973682e-03 4.50 -1.027667905e-03 4.52 -1.784965009e-04 4.54 6.226784484e-04 4.56 1.377914212e-03 4.58 2.089190583e-03 4.60 2.758412603e-03 4.62 3.387413117e-03 4.64 3.977955219e-03 4.66 4.531734609e-03 4.68 5.050381899e-03 4.70 5.535464846e-03 4.72 5.988490507e-03 4.74 6.410907359e-03 4.76 6.804107326e-03 4.78 7.169427770e-03 4.80 7.508153410e-03 4.82 7.821518182e-03 4.84 8.110707044e-03 4.86 8.376857736e-03 4.88 8.621062459e-03 4.90 8.844369534e-03 4.92 8.920570250e-03 4.94 7.283325860e-03 4.96 9.312904417e-04 4.98 -7.241375743e-03 5.00 1.316141639e-24 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00