# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni-Co-W # implementation = 2025--Sharifi-H--Cr-Ni-Co-W--LAMMPS--ipr1 # composition = Cr2W # 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 1.900750126e+02 0.92 1.774185683e+02 0.94 1.659290176e+02 0.96 1.554924909e+02 0.98 1.459035451e+02 1.00 1.370117352e+02 1.02 1.287073459e+02 1.04 1.209178823e+02 1.06 1.177300279e+02 1.08 1.211612255e+02 1.10 1.282337360e+02 1.12 1.368415524e+02 1.14 1.455386846e+02 1.16 1.533766658e+02 1.18 1.597772262e+02 1.20 1.644329684e+02 1.22 1.672304205e+02 1.24 1.681909632e+02 1.26 1.674258615e+02 1.28 1.651024942e+02 1.30 1.614193363e+02 1.32 1.565877633e+02 1.34 1.508191645e+02 1.36 1.443161202e+02 1.38 1.372666776e+02 1.40 1.298409492e+02 1.42 1.221894289e+02 1.44 1.144425697e+02 1.46 1.067111920e+02 1.48 9.908749658e+01 1.50 9.164646556e+01 1.52 8.444747405e+01 1.54 7.753599959e+01 1.56 7.094533798e+01 1.58 6.469826512e+01 1.60 5.880860837e+01 1.62 5.328269706e+01 1.64 4.812067513e+01 1.66 4.331766719e+01 1.68 3.886484141e+01 1.70 3.475032377e+01 1.72 3.095997946e+01 1.74 2.747807681e+01 1.76 2.428784618e+01 1.78 2.137193632e+01 1.80 1.871277945e+01 1.82 1.629289286e+01 1.84 1.409511924e+01 1.86 1.210281217e+01 1.88 1.029997506e+01 1.90 8.671372712e+00 1.92 7.202595006e+00 1.94 5.880078185e+00 1.96 4.691120868e+00 1.98 3.623883012e+00 2.00 2.667371904e+00 2.02 1.811417662e+00 2.04 1.046641404e+00 2.06 3.644192327e-01 2.08 -2.431559369e-01 2.10 -7.833137489e-01 2.12 -1.262652507e+00 2.14 -1.687188634e+00 2.16 -2.062397950e+00 2.18 -2.393256290e+00 2.20 -2.684285404e+00 2.22 -2.939568004e+00 2.24 -3.162773388e+00 2.26 -3.357188653e+00 2.28 -3.525749974e+00 2.30 -3.671074166e+00 2.32 -3.795490464e+00 2.34 -3.901072005e+00 2.36 -3.989666555e+00 2.38 -4.062925795e+00 2.40 -4.122332461e+00 2.42 -4.169224808e+00 2.44 -4.204817926e+00 2.46 -4.230221529e+00 2.48 -4.246446637e+00 2.50 -4.254424191e+00 2.52 -4.255065772e+00 2.54 -4.249148398e+00 2.56 -4.237414307e+00 2.58 -4.220547526e+00 2.60 -4.199175965e+00 2.62 -4.173841366e+00 2.64 -4.144900127e+00 2.66 -4.112649917e+00 2.68 -4.077373209e+00 2.70 -4.039335981e+00 2.72 -3.998787158e+00 2.74 -3.955958649e+00 2.76 -3.911065858e+00 2.78 -3.864308549e+00 2.80 -3.815871919e+00 2.82 -3.765927798e+00 2.84 -3.714635873e+00 2.86 -3.662144885e+00 2.88 -3.608593739e+00 2.90 -3.554112516e+00 2.92 -3.498823360e+00 2.94 -3.442841250e+00 2.96 -3.386274643e+00 2.98 -3.329226025e+00 3.00 -3.271792347e+00 3.02 -3.214065400e+00 3.04 -3.156132105e+00 3.06 -3.098074758e+00 3.08 -3.039971227e+00 3.10 -2.981895122e+00 3.12 -2.923915931e+00 3.14 -2.866099150e+00 3.16 -2.808506392e+00 3.18 -2.751195495e+00 3.20 -2.694220626e+00 3.22 -2.637632382e+00 3.24 -2.581477891e+00 3.26 -2.525800916e+00 3.28 -2.470641963e+00 3.30 -2.416038388e+00 3.32 -2.362024507e+00 3.34 -2.308631708e+00 3.36 -2.255888569e+00 3.38 -2.203820968e+00 3.40 -2.152452202e+00 3.42 -2.101803104e+00 3.44 -2.051892154e+00 3.46 -2.002735601e+00 3.48 -1.954347566e+00 3.50 -1.906740164e+00 3.52 -1.859923605e+00 3.54 -1.813906305e+00 3.56 -1.768694991e+00 3.58 -1.724294796e+00 3.60 -1.680709365e+00 3.62 -1.637940941e+00 3.64 -1.595990464e+00 3.66 -1.554857653e+00 3.68 -1.514541092e+00 3.70 -1.475038312e+00 3.72 -1.436345865e+00 3.74 -1.398459402e+00 3.76 -1.361373736e+00 3.78 -1.325082917e+00 3.80 -1.289580290e+00 3.82 -1.254858554e+00 3.84 -1.220909825e+00 3.86 -1.187725685e+00 3.88 -1.155297233e+00 3.90 -1.123615135e+00 3.92 -1.092669669e+00 3.94 -1.062450767e+00 3.96 -1.032948053e+00 3.98 -1.004150887e+00 4.00 -9.760483933e-01 4.02 -9.486294971e-01 4.04 -9.218829557e-01 4.06 -8.957973864e-01 4.08 -8.703612939e-01 4.10 -8.455630957e-01 4.12 -8.213911455e-01 4.14 -7.978337549e-01 4.16 -7.748792138e-01 4.18 -7.525158093e-01 4.20 -7.307318431e-01 4.22 -7.095156473e-01 4.24 -6.888555996e-01 4.26 -6.685109467e-01 4.28 -6.439142049e-01 4.30 -6.031681633e-01 4.32 -5.445418445e-01 4.34 -5.169655578e-01 4.36 -5.019660039e-01 4.38 -4.873633502e-01 4.40 -4.731489915e-01 4.42 -4.593144047e-01 4.44 -4.458511556e-01 4.46 -4.327509041e-01 4.48 -4.200054098e-01 4.50 -4.076065363e-01 4.52 -3.955462551e-01 4.54 -3.838166494e-01 4.56 -3.724099171e-01 4.58 -3.613183738e-01 4.60 -3.505344547e-01 4.62 -3.400507171e-01 4.64 -3.298598416e-01 4.66 -3.199546339e-01 4.68 -3.103280254e-01 4.70 -3.009730743e-01 4.72 -2.918829664e-01 4.74 -2.830510146e-01 4.76 -2.744706600e-01 4.78 -2.661354711e-01 4.80 -2.580391439e-01 4.82 -2.501755014e-01 4.84 -2.425384928e-01 4.86 -2.351221931e-01 4.88 -2.279208021e-01 4.90 -2.209286436e-01 4.92 -2.134639639e-01 4.94 -1.971841431e-01 4.96 -1.528993050e-01 4.98 -6.879397623e-02 5.00 -5.078582027e-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