# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Co2NiTi # 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 2024-03-01 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 nan nan 1.00 nan nan 1.02 -2.540202128e+02 -2.540202128e+02 1.04 -2.405824612e+02 -2.405824612e+02 1.06 -2.283377413e+02 -2.283377413e+02 1.08 -2.171782237e+02 -2.171782237e+02 1.10 -2.070015971e+02 -2.070015971e+02 1.12 -1.975329017e+02 -1.975329017e+02 1.14 -1.884199143e+02 -1.884199143e+02 1.16 -1.795581766e+02 -1.795581766e+02 1.18 -1.710464173e+02 -1.710464173e+02 1.20 -1.629566950e+02 -1.629566950e+02 1.22 -1.554637212e+02 -1.554637212e+02 1.24 -1.487049833e+02 -1.487049833e+02 1.26 -1.424955259e+02 -1.424955259e+02 1.28 -1.364526995e+02 -1.364526995e+02 1.30 -1.304759289e+02 -1.304759289e+02 1.32 -1.247619714e+02 -1.247619714e+02 1.34 -1.194371459e+02 -1.194371459e+02 1.36 -1.144380484e+02 -1.144380484e+02 1.38 -1.096738499e+02 -1.096738499e+02 1.40 -1.051026291e+02 -1.051026291e+02 1.42 -1.007263408e+02 -1.007263408e+02 1.44 -9.655678021e+01 -9.655678021e+01 1.46 -9.251942359e+01 -9.251942359e+01 1.48 -8.848070416e+01 -8.848070416e+01 1.50 -8.431752908e+01 -8.431752908e+01 1.52 -7.998981812e+01 -7.998981812e+01 1.54 -7.554740804e+01 -7.554740804e+01 1.56 -7.107197949e+01 -7.107197949e+01 1.58 -6.663334487e+01 -6.663334487e+01 1.60 -6.229106060e+01 -6.229106060e+01 1.62 -5.807519112e+01 -5.807519112e+01 1.64 -5.395657936e+01 -5.395657936e+01 1.66 -4.986966406e+01 -4.986966406e+01 1.68 -4.575227220e+01 -4.575227220e+01 1.70 -4.159618659e+01 -4.159618659e+01 1.72 -3.744213682e+01 -3.744213682e+01 1.74 -3.334034261e+01 -3.334034261e+01 1.76 -2.935725521e+01 -2.935725521e+01 1.78 -2.555684169e+01 -2.555684169e+01 1.80 -2.199677562e+01 -2.199677562e+01 1.82 -1.872835628e+01 -1.872835628e+01 1.84 -1.577983450e+01 -1.577983450e+01 1.86 -1.314036470e+01 -1.314036470e+01 1.88 -1.075696037e+01 -1.075696037e+01 1.90 -8.559951362e+00 -8.559951362e+00 1.92 -6.509105969e+00 -6.509105969e+00 1.94 -4.666914131e+00 -4.666914131e+00 1.96 -3.190109085e+00 -3.190109085e+00 1.98 -2.170184699e+00 -2.170184699e+00 2.00 -1.519087287e+00 -1.519087287e+00 2.02 -1.159877495e+00 -1.159877495e+00 2.04 -1.017757553e+00 -1.017757553e+00 2.06 -1.024517092e+00 -1.024517092e+00 2.08 -1.129265069e+00 -1.129265069e+00 2.10 -1.300078424e+00 -1.300078424e+00 2.12 -1.519108169e+00 -1.519108169e+00 2.14 -1.776059474e+00 -1.776059474e+00 2.16 -2.061750816e+00 -2.061750816e+00 2.18 -2.363891148e+00 -2.363891148e+00 2.20 -2.664780732e+00 -2.664780732e+00 2.22 -2.947136416e+00 -2.947136416e+00 2.24 -3.199683576e+00 -3.199683576e+00 2.26 -3.416229385e+00 -3.416229385e+00 2.28 -3.595754104e+00 -3.595754104e+00 2.30 -3.738450220e+00 -3.738450220e+00 2.32 -3.845972855e+00 -3.845972855e+00 2.34 -3.925139863e+00 -3.925139863e+00 2.36 -3.984879718e+00 -3.984879718e+00 2.38 -4.034308815e+00 -4.034308815e+00 2.40 -4.081644923e+00 -4.081644923e+00 2.42 -4.130060411e+00 -4.130060411e+00 2.44 -4.177474383e+00 -4.177474383e+00 2.46 -4.221581173e+00 -4.221581173e+00 2.48 -4.260541775e+00 -4.260541775e+00 2.50 -4.293088223e+00 -4.293088223e+00 2.52 -4.318983855e+00 -4.318983855e+00 2.54 -4.338101314e+00 -4.338101314e+00 2.56 -4.350003144e+00 -4.350003144e+00 2.58 -4.354026255e+00 -4.354026255e+00 2.60 -4.349920154e+00 -4.349920154e+00 2.62 -4.337987203e+00 -4.337987203e+00 2.64 -4.318564147e+00 -4.318564147e+00 2.66 -4.292161029e+00 -4.292161029e+00 2.68 -4.259177158e+00 -4.259177158e+00 2.70 -4.219955972e+00 -4.219955972e+00 2.72 -4.174865140e+00 -4.174865140e+00 2.74 -4.124315845e+00 -4.124315845e+00 2.76 -4.068905154e+00 -4.068905154e+00 2.78 -4.009549441e+00 -4.009549441e+00 2.80 -3.947482187e+00 -3.947482187e+00 2.82 -3.884072354e+00 -3.884072354e+00 2.84 -3.820494041e+00 -3.820494041e+00 2.86 -3.757454384e+00 -3.757454384e+00 2.88 -3.695017743e+00 -3.695017743e+00 2.90 -3.632789259e+00 -3.632789259e+00 2.92 -3.570312732e+00 -3.570312732e+00 2.94 -3.506981971e+00 -3.506981971e+00 2.96 -3.442274968e+00 -3.442274968e+00 2.98 -3.375966536e+00 -3.375966536e+00 3.00 -3.308137226e+00 -3.308137226e+00 3.02 -3.239102988e+00 -3.239102988e+00 3.04 -3.169317511e+00 -3.169317511e+00 3.06 -3.099140455e+00 -3.099140455e+00 3.08 -3.028641419e+00 -3.028641419e+00 3.10 -2.957689455e+00 -2.957689455e+00 3.12 -2.885862387e+00 -2.885862387e+00 3.14 -2.812762924e+00 -2.812762924e+00 3.16 -2.738098230e+00 -2.738098230e+00 3.18 -2.661724119e+00 -2.661724119e+00 3.20 -2.583685977e+00 -2.583685977e+00 3.22 -2.504087314e+00 -2.504087314e+00 3.24 -2.423093690e+00 -2.423093690e+00 3.26 -2.341004444e+00 -2.341004444e+00 3.28 -2.258320993e+00 -2.258320993e+00 3.30 -2.175960939e+00 -2.175960939e+00 3.32 -2.094885555e+00 -2.094885555e+00 3.34 -2.015894244e+00 -2.015894244e+00 3.36 -1.939565463e+00 -1.939565463e+00 3.38 -1.866225676e+00 -1.866225676e+00 3.40 -1.795985300e+00 -1.795985300e+00 3.42 -1.728844929e+00 -1.728844929e+00 3.44 -1.664673651e+00 -1.664673651e+00 3.46 -1.603270722e+00 -1.603270722e+00 3.48 -1.544451496e+00 -1.544451496e+00 3.50 -1.488091441e+00 -1.488091441e+00 3.52 -1.434119385e+00 -1.434119385e+00 3.54 -1.382496128e+00 -1.382496128e+00 3.56 -1.333201990e+00 -1.333201990e+00 3.58 -1.286199265e+00 -1.286199265e+00 3.60 -1.241398552e+00 -1.241398552e+00 3.62 -1.198697520e+00 -1.198697520e+00 3.64 -1.157989127e+00 -1.157989127e+00 3.66 -1.119180856e+00 -1.119180856e+00 3.68 -1.082187406e+00 -1.082187406e+00 3.70 -1.046922728e+00 -1.046922728e+00 3.72 -1.013274607e+00 -1.013274607e+00 3.74 -9.810862856e-01 -9.810862856e-01 3.76 -9.501987810e-01 -9.501987810e-01 3.78 -9.204572944e-01 -9.204572944e-01 3.80 -8.917104959e-01 -8.917104959e-01 3.82 -8.638100472e-01 -8.638100472e-01 3.84 -8.366101487e-01 -8.366101487e-01 3.86 -8.099710110e-01 -8.099710110e-01 3.88 -7.837937561e-01 -7.837937561e-01 3.90 -7.580033943e-01 -7.580033943e-01 3.92 -7.325295711e-01 -7.325295711e-01 3.94 -7.073104574e-01 -7.073104574e-01 3.96 -6.822981658e-01 -6.822981658e-01 3.98 -6.574528924e-01 -6.574528924e-01 4.00 -6.327418866e-01 -6.327418866e-01 4.02 -6.081448130e-01 -6.081448130e-01 4.04 -5.836628905e-01 -5.836628905e-01 4.06 -5.593066444e-01 -5.593066444e-01 4.08 -5.350983693e-01 -5.350983693e-01 4.10 -5.110734518e-01 -5.110734518e-01 4.12 -4.872731591e-01 -4.872731591e-01 4.14 -4.637339699e-01 -4.637339699e-01 4.16 -4.404806576e-01 -4.404806576e-01 4.18 -4.175409549e-01 -4.175409549e-01 4.20 -3.949540041e-01 -3.949540041e-01 4.22 -3.728025950e-01 -3.728025950e-01 4.24 -3.511857462e-01 -3.511857462e-01 4.26 -3.302044577e-01 -3.302044577e-01 4.28 -3.099510656e-01 -3.099510656e-01 4.30 -2.904767943e-01 -2.904767943e-01 4.32 -2.718188890e-01 -2.718188890e-01 4.34 -2.540110257e-01 -2.540110257e-01 4.36 -2.370922385e-01 -2.370922385e-01 4.38 -2.211152978e-01 -2.211152978e-01 4.40 -2.063601698e-01 -2.063601698e-01 4.42 -1.930796673e-01 -1.930796673e-01 4.44 -1.812321344e-01 -1.812321344e-01 4.46 -1.706082113e-01 -1.706082113e-01 4.48 -1.609413075e-01 -1.609413075e-01 4.50 -1.519902562e-01 -1.519902562e-01 4.52 -1.435895028e-01 -1.435895028e-01 4.54 -1.356568637e-01 -1.356568637e-01 4.56 -1.282048851e-01 -1.282048851e-01 4.58 -1.213087026e-01 -1.213087026e-01 4.60 -1.150595610e-01 -1.150595610e-01 4.62 -1.095241245e-01 -1.095241245e-01 4.64 -1.047160172e-01 -1.047160172e-01 4.66 -1.005852513e-01 -1.005852513e-01 4.68 -9.702668594e-02 -9.702668594e-02 4.70 -9.390318520e-02 -9.390318520e-02 4.72 -9.107701683e-02 -9.107701683e-02 4.74 -8.842619049e-02 -8.842619049e-02 4.76 -8.586628958e-02 -8.586628958e-02 4.78 -8.335765022e-02 -8.335765022e-02 4.80 -8.086906428e-02 -8.086906428e-02 4.82 -7.839480593e-02 -7.839480593e-02 4.84 -7.593640982e-02 -7.593640982e-02 4.86 -7.349577333e-02 -7.349577333e-02 4.88 -7.107257615e-02 -7.107257615e-02 4.90 -6.866261592e-02 -6.866261592e-02 4.92 -6.625638723e-02 -6.625638723e-02 4.94 -6.383924961e-02 -6.383924961e-02 4.96 -6.139435892e-02 -6.139435892e-02 4.98 -5.891932629e-02 -5.891932629e-02 5.00 -5.640291587e-02 -5.640291587e-02 5.02 -5.382786206e-02 -5.382786206e-02 5.04 -5.119876860e-02 -5.119876860e-02 5.06 -4.852282067e-02 -4.852282067e-02 5.08 -4.580275949e-02 -4.580275949e-02 5.10 -4.303826190e-02 -4.303826190e-02 5.12 -4.022832938e-02 -4.022832938e-02 5.14 -3.737436833e-02 -3.737436833e-02 5.16 -3.448245577e-02 -3.448245577e-02 5.18 -3.156565877e-02 -3.156565877e-02 5.20 -2.864589673e-02 -2.864589673e-02 5.22 -2.574994496e-02 -2.574994496e-02 5.24 -2.289562465e-02 -2.289562465e-02 5.26 -2.010310675e-02 -2.010310675e-02 5.28 -1.739779497e-02 -1.739779497e-02 5.30 -1.480771554e-02 -1.480771554e-02 5.32 -1.236106557e-02 -1.236106557e-02 5.34 -1.008465638e-02 -1.008465638e-02 5.36 -8.002143194e-03 -8.002143194e-03 5.38 -6.133298531e-03 -6.133298531e-03 5.40 -4.493079539e-03 -4.493079539e-03 5.42 -3.090857147e-03 -3.090857147e-03 5.44 -1.929492042e-03 -1.929492042e-03 5.46 -1.003837575e-03 -1.003837575e-03 5.48 -2.996766867e-04 -2.996766867e-04 5.50 2.039338473e-04 2.039338473e-04 5.52 5.376094335e-04 5.376094335e-04 5.54 7.337362200e-04 7.337362200e-04 5.56 8.164503941e-04 8.164503941e-04 5.58 8.106609987e-04 8.106609987e-04 5.60 7.418215447e-04 7.418215447e-04 5.62 6.338267285e-04 6.338267285e-04 5.64 5.074289714e-04 5.074289714e-04 5.66 3.796792199e-04 3.796792199e-04 5.68 2.631662035e-04 2.631662035e-04 5.70 1.660949805e-04 1.660949805e-04 5.72 9.257408041e-05 9.257408041e-05 5.74 4.295927186e-05 4.295927186e-05 5.76 1.463607635e-05 1.463607635e-05 5.78 2.537229124e-06 2.537229124e-06 5.80 -7.598056059e-09 -7.532875633e-09 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