# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = AlC # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan 3.762452227e+02 3.762452227e+02 nan nan 0.70 nan nan nan nan 3.345799282e+02 3.345799282e+02 nan nan 0.72 nan nan nan nan 2.973080316e+02 2.973080316e+02 nan nan 0.74 nan nan nan nan 2.645616959e+02 2.645616959e+02 nan nan 0.76 nan nan nan nan 2.365778948e+02 2.365778948e+02 nan nan 0.78 3.830188535e+02 3.830188535e+02 nan nan 2.123796224e+02 2.123796224e+02 nan nan 0.80 3.448195680e+02 3.448195680e+02 nan nan 1.910989498e+02 1.910989498e+02 nan nan 0.82 3.103645643e+02 3.103645643e+02 nan nan 1.721414578e+02 1.721414578e+02 nan nan 0.84 2.796103242e+02 2.796103242e+02 nan nan 1.548217158e+02 1.548217158e+02 nan nan 0.86 2.523991114e+02 2.523991114e+02 3.675680941e+02 3.675680941e+02 1.391496768e+02 1.391496768e+02 4.017133611e+02 4.017133611e+02 0.88 2.290672492e+02 2.290672492e+02 3.356325240e+02 3.356325240e+02 1.252025265e+02 1.252025265e+02 3.670102284e+02 3.670102284e+02 0.90 2.089801827e+02 2.089801827e+02 3.072992912e+02 3.072992912e+02 1.130036235e+02 1.130036235e+02 3.354915090e+02 3.354915090e+02 0.92 1.914781889e+02 1.914781889e+02 2.819026395e+02 2.819026395e+02 1.023676896e+02 1.023676896e+02 3.068840680e+02 3.068840680e+02 0.94 1.757210988e+02 1.757210988e+02 2.586780368e+02 2.586780368e+02 9.298137140e+01 9.298137140e+01 2.809666086e+02 2.809666086e+02 0.96 1.611252948e+02 1.611252948e+02 2.370237873e+02 2.370237873e+02 8.436803651e+01 8.436803651e+01 2.573429351e+02 2.573429351e+02 0.98 1.476138885e+02 1.476138885e+02 2.169221246e+02 2.169221246e+02 7.640090951e+01 7.640090951e+01 2.359400152e+02 2.359400152e+02 1.00 1.351843433e+02 1.351843433e+02 1.984371479e+02 1.984371479e+02 6.911330246e+01 6.911330246e+01 2.165347336e+02 2.165347336e+02 1.02 1.237222475e+02 1.237222475e+02 1.815648745e+02 1.815648745e+02 6.252166171e+01 6.252166171e+01 1.990282909e+02 1.990282909e+02 1.04 1.129370317e+02 1.129370317e+02 1.663434969e+02 1.663434969e+02 5.661649419e+01 5.661649419e+01 1.831981150e+02 1.831981150e+02 1.06 1.029427380e+02 1.029427380e+02 1.528263278e+02 1.528263278e+02 5.139161028e+01 5.139161028e+01 1.688676774e+02 1.688676774e+02 1.08 9.383495250e+01 9.383495250e+01 1.409352296e+02 1.409352296e+02 4.680361306e+01 4.680361306e+01 1.557439196e+02 1.557439196e+02 1.10 8.546416999e+01 8.546416999e+01 1.304074602e+02 1.304074602e+02 4.280070812e+01 4.280070812e+01 1.435635168e+02 1.435635168e+02 1.12 7.769945378e+01 7.769945378e+01 1.208327130e+02 1.208327130e+02 3.919710001e+01 3.919710001e+01 1.321966013e+02 1.321966013e+02 1.14 7.056657965e+01 7.056657965e+01 1.120269159e+02 1.120269159e+02 3.587823807e+01 3.587823807e+01 1.216595875e+02 1.216595875e+02 1.16 6.408732028e+01 6.408732028e+01 1.037941782e+02 1.037941782e+02 3.271749164e+01 3.271749164e+01 1.119323518e+02 1.119323518e+02 1.18 5.827502109e+01 5.827502109e+01 9.605988418e+01 9.605988418e+01 2.969381673e+01 2.969381673e+01 1.030253256e+02 1.030253256e+02 1.20 5.313866202e+01 5.313866202e+01 8.855659992e+01 8.855659992e+01 2.671987323e+01 2.671987323e+01 9.493474651e+01 9.493474651e+01 1.22 4.869586956e+01 4.869586956e+01 8.124578326e+01 8.124578326e+01 2.376457132e+01 2.376457132e+01 8.758122461e+01 8.758122461e+01 1.24 4.488141417e+01 4.488141417e+01 7.417084087e+01 7.417084087e+01 2.077866588e+01 2.077866588e+01 8.097253735e+01 8.097253735e+01 1.26 4.140951615e+01 4.140951615e+01 6.738358019e+01 6.738358019e+01 1.766828737e+01 1.766828737e+01 7.510871949e+01 7.510871949e+01 1.28 3.821862449e+01 3.821862449e+01 6.099120892e+01 6.099120892e+01 1.433239762e+01 1.433239762e+01 6.974518091e+01 6.974518091e+01 1.30 3.526710964e+01 3.526710964e+01 5.513920258e+01 5.513920258e+01 1.085066085e+01 1.085066085e+01 6.453543208e+01 6.453543208e+01 1.32 3.246304450e+01 3.246304450e+01 4.997380450e+01 4.997380450e+01 8.215551057e+00 8.215551057e+00 5.947000398e+01 5.947000398e+01 1.34 2.969410507e+01 2.969410507e+01 4.531371856e+01 4.531371856e+01 6.293116399e+00 6.293116399e+00 5.458439451e+01 5.458439451e+01 1.36 2.698371744e+01 2.698371744e+01 4.099860006e+01 4.099860006e+01 4.473387684e+00 4.473387684e+00 4.991939818e+01 4.991939818e+01 1.38 2.435185401e+01 2.435185401e+01 3.704161581e+01 3.704161581e+01 2.797409856e+00 2.797409856e+00 4.549743672e+01 4.549743672e+01 1.40 2.179966346e+01 2.179966346e+01 3.349429812e+01 3.349429812e+01 1.342358478e+00 1.342358478e+00 4.132222710e+01 4.132222710e+01 1.42 1.929543672e+01 1.929543672e+01 3.042624165e+01 3.042624165e+01 2.118304404e-01 2.118304404e-01 3.739708289e+01 3.739708289e+01 1.44 1.675685364e+01 1.675685364e+01 2.788263665e+01 2.788263665e+01 -5.220921699e-01 -5.220921699e-01 3.375107875e+01 3.375107875e+01 1.46 1.409698257e+01 1.409698257e+01 2.562737912e+01 2.562737912e+01 -1.083168399e+00 -1.083168399e+00 3.042600530e+01 3.042600530e+01 1.48 1.125088172e+01 1.125088172e+01 2.353129534e+01 2.353129534e+01 -1.599239413e+00 -1.599239413e+00 2.743685794e+01 2.743685794e+01 1.50 8.364089663e+00 8.364089663e+00 2.159134462e+01 2.159134462e+01 -2.074073644e+00 -2.074073644e+00 2.473011409e+01 2.473011409e+01 1.52 6.194038178e+00 6.194038178e+00 1.979567157e+01 1.979567157e+01 -2.517625337e+00 -2.517625337e+00 2.231553109e+01 2.231553109e+01 1.54 4.846106448e+00 4.846106448e+00 1.813813614e+01 1.813813614e+01 -2.932328718e+00 -2.932328718e+00 2.021434917e+01 2.021434917e+01 1.56 3.672366170e+00 3.672366170e+00 1.661301277e+01 1.661301277e+01 -3.318167087e+00 -3.318167087e+00 1.842421718e+01 1.842421718e+01 1.58 2.692372466e+00 2.692372466e+00 1.520402724e+01 1.520402724e+01 -3.675091077e+00 -3.675091077e+00 1.681767813e+01 1.681767813e+01 1.60 1.894672595e+00 1.894672595e+00 1.388380124e+01 1.388380124e+01 -4.003097776e+00 -4.003097776e+00 1.535148998e+01 1.535148998e+01 1.62 1.189251397e+00 1.189251397e+00 1.263132609e+01 1.263132609e+01 -4.302294428e+00 -4.302294428e+00 1.398862882e+01 1.398862882e+01 1.64 5.613007302e-01 5.613007302e-01 1.142159633e+01 1.142159633e+01 -4.572952350e+00 -4.572952350e+00 1.272310663e+01 1.272310663e+01 1.66 1.662458687e-03 1.662458687e-03 1.025351361e+01 1.025351361e+01 -4.815553845e+00 -4.815553845e+00 1.154357107e+01 1.154357107e+01 1.68 -5.143431124e-01 -5.143431124e-01 9.122467562e+00 9.122467562e+00 -5.030831465e+00 -5.030831465e+00 1.044288417e+01 1.044288417e+01 1.70 -9.924278928e-01 -9.924278928e-01 8.019921543e+00 8.019921543e+00 -5.219795751e+00 -5.219795751e+00 9.414902038e+00 9.414902038e+00 1.72 -1.434876851e+00 -1.434876851e+00 6.933633564e+00 6.933633564e+00 -5.383745833e+00 -5.383745833e+00 8.456611865e+00 8.456611865e+00 1.74 -1.845894642e+00 -1.845894642e+00 5.845637678e+00 5.845637678e+00 -5.524257690e+00 -5.524257690e+00 7.561410067e+00 7.561410067e+00 1.76 -2.230620216e+00 -2.230620216e+00 4.736213473e+00 4.736213473e+00 -5.643796552e+00 -5.643796552e+00 6.717374531e+00 6.717374531e+00 1.78 -2.589649658e+00 -2.589649658e+00 3.597354320e+00 3.597354320e+00 -5.747762134e+00 -5.747762134e+00 5.919172511e+00 5.919172511e+00 1.80 -2.923445970e+00 -2.923445970e+00 2.446259869e+00 2.446259869e+00 -5.837828794e+00 -5.837828794e+00 5.158149872e+00 5.158149872e+00 1.82 -3.232482270e+00 -3.232482270e+00 1.340901304e+00 1.340901304e+00 -5.914956512e+00 -5.914956512e+00 4.421142740e+00 4.421142740e+00 1.84 -3.517271404e+00 -3.517271404e+00 3.888363972e-01 3.888363972e-01 -5.980044645e+00 -5.980044645e+00 3.708918203e+00 3.708918203e+00 1.86 -3.778386725e+00 -3.778386725e+00 -2.863173491e-01 -2.863173491e-01 -6.033935755e+00 -6.033935755e+00 3.020926497e+00 3.020926497e+00 1.88 -4.016476056e+00 -4.016476056e+00 -7.484016778e-01 -7.484016778e-01 -6.077419190e+00 -6.077419190e+00 2.355157685e+00 2.355157685e+00 1.90 -4.232270591e+00 -4.232270591e+00 -1.174761192e+00 -1.174761192e+00 -6.111234433e+00 -6.111234433e+00 1.708429569e+00 1.708429569e+00 1.92 -4.426589845e+00 -4.426589845e+00 -1.567928925e+00 -1.567928925e+00 -6.136074241e+00 -6.136074241e+00 1.076976629e+00 1.076976629e+00 1.94 -4.600343154e+00 -4.600343154e+00 -1.929112666e+00 -1.929112666e+00 -6.152587578e+00 -6.152587578e+00 4.575124684e-01 4.575124684e-01 1.96 -4.754527625e+00 -4.754527625e+00 -2.259667741e+00 -2.259667741e+00 -6.161382364e+00 -6.161382364e+00 -1.515741181e-01 -1.515741181e-01 1.98 -4.890222090e+00 -4.890222090e+00 -2.561092001e+00 -2.561092001e+00 -6.163028050e+00 -6.163028050e+00 -7.483893659e-01 -7.483893659e-01 2.00 -5.008576564e+00 -5.008576564e+00 -2.835013627e+00 -2.835013627e+00 -6.158058021e+00 -6.158058021e+00 -1.321329721e+00 -1.321329721e+00 2.02 -5.110796999e+00 -5.110796999e+00 -3.083170879e+00 -3.083170879e+00 -6.146971856e+00 -6.146971856e+00 -1.848939449e+00 -1.848939449e+00 2.04 -5.199263632e+00 -5.199263632e+00 -3.309240420e+00 -3.309240420e+00 -6.130237438e+00 -6.130237438e+00 -2.307161185e+00 -2.307161185e+00 2.06 -5.276187609e+00 -5.276187609e+00 -3.516673315e+00 -3.516673315e+00 -6.108292929e+00 -6.108292929e+00 -2.668498859e+00 -2.668498859e+00 2.08 -5.342309084e+00 -5.342309084e+00 -3.706549036e+00 -3.706549036e+00 -6.081548626e+00 -6.081548626e+00 -2.921495277e+00 -2.921495277e+00 2.10 -5.398325448e+00 -5.398325448e+00 -3.879887481e+00 -3.879887481e+00 -6.050388693e+00 -6.050388693e+00 -3.140325600e+00 -3.140325600e+00 2.12 -5.444894630e+00 -5.444894630e+00 -4.038313022e+00 -4.038313022e+00 -6.015597073e+00 -6.015597073e+00 -3.343921317e+00 -3.343921317e+00 2.14 -5.482637267e+00 -5.482637267e+00 -4.187016355e+00 -4.187016355e+00 -5.980241578e+00 -5.980241578e+00 -3.532338540e+00 -3.532338540e+00 2.16 -5.512138750e+00 -5.512138750e+00 -4.326537883e+00 -4.326537883e+00 -5.944396198e+00 -5.944396198e+00 -3.705692470e+00 -3.705692470e+00 2.18 -5.533951166e+00 -5.533951166e+00 -4.456441314e+00 -4.456441314e+00 -5.907559427e+00 -5.907559427e+00 -3.864164118e+00 -3.864164118e+00 2.20 -5.548595124e+00 -5.548595124e+00 -4.576353272e+00 -4.576353272e+00 -5.869320261e+00 -5.869320261e+00 -4.008003673e+00 -4.008003673e+00 2.22 -5.556561488e+00 -5.556561488e+00 -4.685980780e+00 -4.685980780e+00 -5.829358591e+00 -5.829358591e+00 -4.137531487e+00 -4.137531487e+00 2.24 -5.558313010e+00 -5.558313010e+00 -4.785121087e+00 -4.785121087e+00 -5.787437445e+00 -5.787437445e+00 -4.253137503e+00 -4.253137503e+00 2.26 -5.552452941e+00 -5.552452941e+00 -4.872714528e+00 -4.872714528e+00 -5.740252219e+00 -5.740252219e+00 -4.354580873e+00 -4.354580873e+00 2.28 -5.524581276e+00 -5.524581276e+00 -4.940397372e+00 -4.940397372e+00 -5.662803219e+00 -5.662803219e+00 -4.436031816e+00 -4.436031816e+00 2.30 -5.471130369e+00 -5.471130369e+00 -4.984362427e+00 -4.984362427e+00 -5.549587618e+00 -5.549587618e+00 -4.494621343e+00 -4.494621343e+00 2.32 -5.391717257e+00 -5.391717257e+00 -5.002503220e+00 -5.002503220e+00 -5.400832478e+00 -5.400832478e+00 -4.528689828e+00 -4.528689828e+00 2.34 -5.286143573e+00 -5.286143573e+00 -4.993012894e+00 -4.993012894e+00 -5.217288344e+00 -5.217288344e+00 -4.536794944e+00 -4.536794944e+00 2.36 -5.154447817e+00 -5.154447817e+00 -4.954455134e+00 -4.954455134e+00 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