# 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 = FeTi # 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 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 nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan -1.130769981e+02 -1.130769981e+02 nan nan 0.82 nan nan nan nan -1.053263295e+02 -1.053263295e+02 nan nan 0.84 nan nan nan nan -9.830167260e+01 -9.830167260e+01 nan nan 0.86 nan nan nan nan -9.198709862e+01 -9.198709862e+01 nan nan 0.88 nan nan nan nan -8.642249752e+01 -8.642249752e+01 nan nan 0.90 -1.223783075e+02 -1.223783075e+02 nan nan -8.093223276e+01 -8.093223276e+01 nan nan 0.92 -1.178628540e+02 -1.178628540e+02 nan nan -7.561800422e+01 -7.561800422e+01 nan nan 0.94 -1.135922735e+02 -1.135922735e+02 nan nan -7.125692133e+01 -7.125692133e+01 nan nan 0.96 -1.094125882e+02 -1.094125882e+02 nan nan -6.773516134e+01 -6.773516134e+01 nan nan 0.98 -1.052692924e+02 -1.052692924e+02 nan nan -6.437824603e+01 -6.437824603e+01 nan nan 1.00 -1.014115663e+02 -1.014115663e+02 nan nan -6.072783244e+01 -6.072783244e+01 nan nan 1.02 -9.765146281e+01 -9.765146281e+01 -1.176021037e+02 -1.176021037e+02 -5.670093123e+01 -5.670093123e+01 -1.201117028e+02 -1.201117028e+02 1.04 -9.378201639e+01 -9.378201639e+01 -1.134523873e+02 -1.134523873e+02 -5.263188010e+01 -5.263188010e+01 -1.145021131e+02 -1.145021131e+02 1.06 -8.997447842e+01 -8.997447842e+01 -1.098568218e+02 -1.098568218e+02 -4.870649630e+01 -4.870649630e+01 -1.096221121e+02 -1.096221121e+02 1.08 -8.657317484e+01 -8.657317484e+01 -1.064692741e+02 -1.064692741e+02 -4.505618402e+01 -4.505618402e+01 -1.054446302e+02 -1.054446302e+02 1.10 -8.345093299e+01 -8.345093299e+01 -1.030683000e+02 -1.030683000e+02 -4.183535229e+01 -4.183535229e+01 -1.017792513e+02 -1.017792513e+02 1.12 -8.012571985e+01 -8.012571985e+01 -9.977277072e+01 -9.977277072e+01 -3.921315943e+01 -3.921315943e+01 -9.824456744e+01 -9.824456744e+01 1.14 -7.635824817e+01 -7.635824817e+01 -9.673107148e+01 -9.673107148e+01 -3.717786882e+01 -3.717786882e+01 -9.475476514e+01 -9.475476514e+01 1.16 -7.203904963e+01 -7.203904963e+01 -9.391276292e+01 -9.391276292e+01 -3.543178716e+01 -3.543178716e+01 -9.146089012e+01 -9.146089012e+01 1.18 -6.735972411e+01 -6.735972411e+01 -9.114841988e+01 -9.114841988e+01 -3.373971399e+01 -3.373971399e+01 -8.855568976e+01 -8.855568976e+01 1.20 -6.255979222e+01 -6.255979222e+01 -8.804246719e+01 -8.804246719e+01 -3.191912993e+01 -3.191912993e+01 -8.610336665e+01 -8.610336665e+01 1.22 -5.774662823e+01 -5.774662823e+01 -8.425457028e+01 -8.425457028e+01 -2.981337185e+01 -2.981337185e+01 -8.391407455e+01 -8.391407455e+01 1.24 -5.314119161e+01 -5.314119161e+01 -7.986009929e+01 -7.986009929e+01 -2.750194721e+01 -2.750194721e+01 -8.183862476e+01 -8.183862476e+01 1.26 -4.905392971e+01 -4.905392971e+01 -7.532368001e+01 -7.532368001e+01 -2.533483306e+01 -2.533483306e+01 -7.982460706e+01 -7.982460706e+01 1.28 -4.568682216e+01 -4.568682216e+01 -7.103994459e+01 -7.103994459e+01 -2.357741959e+01 -2.357741959e+01 -7.792704041e+01 -7.792704041e+01 1.30 -4.311580803e+01 -4.311580803e+01 -6.708530959e+01 -6.708530959e+01 -2.216746308e+01 -2.216746308e+01 -7.614748347e+01 -7.614748347e+01 1.32 -4.120151203e+01 -4.120151203e+01 -6.336570320e+01 -6.336570320e+01 -2.089838222e+01 -2.089838222e+01 -7.433596889e+01 -7.433596889e+01 1.34 -3.964648111e+01 -3.964648111e+01 -5.977692244e+01 -5.977692244e+01 -1.967176898e+01 -1.967176898e+01 -7.232071579e+01 -7.232071579e+01 1.36 -3.820383742e+01 -3.820383742e+01 -5.629470251e+01 -5.629470251e+01 -1.853885403e+01 -1.853885403e+01 -7.005344742e+01 -7.005344742e+01 1.38 -3.672779800e+01 -3.672779800e+01 -5.297752369e+01 -5.297752369e+01 -1.758416615e+01 -1.758416615e+01 -6.757418146e+01 -6.757418146e+01 1.40 -3.514594546e+01 -3.514594546e+01 -4.992099486e+01 -4.992099486e+01 -1.681528695e+01 -1.681528695e+01 -6.489343704e+01 -6.489343704e+01 1.42 -3.347408406e+01 -3.347408406e+01 -4.721478401e+01 -4.721478401e+01 -1.617876600e+01 -1.617876600e+01 -6.198611261e+01 -6.198611261e+01 1.44 -3.186731476e+01 -3.186731476e+01 -4.494150759e+01 -4.494150759e+01 -1.563284396e+01 -1.563284396e+01 -5.884505516e+01 -5.884505516e+01 1.46 -3.050695132e+01 -3.050695132e+01 -4.310111514e+01 -4.310111514e+01 -1.517182700e+01 -1.517182700e+01 -5.548924838e+01 -5.548924838e+01 1.48 -2.945443785e+01 -2.945443785e+01 -4.163912340e+01 -4.163912340e+01 -1.483611766e+01 -1.483611766e+01 -5.198335146e+01 -5.198335146e+01 1.50 -2.859605614e+01 -2.859605614e+01 -4.052346736e+01 -4.052346736e+01 -1.467222991e+01 -1.467222991e+01 -4.842795088e+01 -4.842795088e+01 1.52 -2.776392315e+01 -2.776392315e+01 -3.972151585e+01 -3.972151585e+01 -1.466767587e+01 -1.466767587e+01 -4.496661151e+01 -4.496661151e+01 1.54 -2.688680022e+01 -2.688680022e+01 -3.917515692e+01 -3.917515692e+01 -1.474480116e+01 -1.474480116e+01 -4.175724132e+01 -4.175724132e+01 1.56 -2.599377504e+01 -2.599377504e+01 -3.879160083e+01 -3.879160083e+01 -1.478340478e+01 -1.478340478e+01 -3.888348665e+01 -3.888348665e+01 1.58 -2.514318471e+01 -2.514318471e+01 -3.847613655e+01 -3.847613655e+01 -1.467113189e+01 -1.467113189e+01 -3.634962632e+01 -3.634962632e+01 1.60 -2.435203729e+01 -2.435203729e+01 -3.812898984e+01 -3.812898984e+01 -1.434078041e+01 -1.434078041e+01 -3.410880586e+01 -3.410880586e+01 1.62 -2.357242864e+01 -2.357242864e+01 -3.765512321e+01 -3.765512321e+01 -1.378139237e+01 -1.378139237e+01 -3.209960263e+01 -3.209960263e+01 1.64 -2.273955251e+01 -2.273955251e+01 -3.697369640e+01 -3.697369640e+01 -1.301498665e+01 -1.301498665e+01 -3.027544198e+01 -3.027544198e+01 1.66 -2.179556580e+01 -2.179556580e+01 -3.603996789e+01 -3.603996789e+01 -1.207384513e+01 -1.207384513e+01 -2.859711015e+01 -2.859711015e+01 1.68 -2.072492431e+01 -2.072492431e+01 -3.485381281e+01 -3.485381281e+01 -1.098659878e+01 -1.098659878e+01 -2.703542207e+01 -2.703542207e+01 1.70 -1.957504615e+01 -1.957504615e+01 -3.345960933e+01 -3.345960933e+01 -9.752045813e+00 -9.752045813e+00 -2.556523627e+01 -2.556523627e+01 1.72 -1.842004133e+01 -1.842004133e+01 -3.188552539e+01 -3.188552539e+01 -8.321271223e+00 -8.321271223e+00 -2.416230593e+01 -2.416230593e+01 1.74 -1.730594370e+01 -1.730594370e+01 -3.014274934e+01 -3.014274934e+01 -6.696486864e+00 -6.696486864e+00 -2.281755722e+01 -2.281755722e+01 1.76 -1.623231140e+01 -1.623231140e+01 -2.826367774e+01 -2.826367774e+01 -4.947930328e+00 -4.947930328e+00 -2.152709687e+01 -2.152709687e+01 1.78 -1.517179498e+01 -1.517179498e+01 -2.628136980e+01 -2.628136980e+01 -3.470281234e+00 -3.470281234e+00 -2.028328450e+01 -2.028328450e+01 1.80 -1.407887676e+01 -1.407887676e+01 -2.421845819e+01 -2.421845819e+01 -2.338749175e+00 -2.338749175e+00 -1.906552844e+01 -1.906552844e+01 1.82 -1.292069115e+01 -1.292069115e+01 -2.208891120e+01 -2.208891120e+01 -1.523339595e+00 -1.523339595e+00 -1.785654551e+01 -1.785654551e+01 1.84 -1.169049820e+01 -1.169049820e+01 -1.991237754e+01 -1.991237754e+01 -9.828885913e-01 -9.828885913e-01 -1.665187336e+01 -1.665187336e+01 1.86 -1.040440604e+01 -1.040440604e+01 -1.771876684e+01 -1.771876684e+01 -6.739562368e-01 -6.739562368e-01 -1.547090572e+01 -1.547090572e+01 1.88 -9.096002214e+00 -9.096002214e+00 -1.554746395e+01 -1.554746395e+01 -5.474612698e-01 -5.474612698e-01 -1.433544253e+01 -1.433544253e+01 1.90 -7.806162078e+00 -7.806162078e+00 -1.344496787e+01 -1.344496787e+01 -5.449168445e-01 -5.449168445e-01 -1.323713801e+01 -1.323713801e+01 1.92 -6.563107485e+00 -6.563107485e+00 -1.145940704e+01 -1.145940704e+01 -6.040619688e-01 -6.040619688e-01 -1.215160021e+01 -1.215160021e+01 1.94 -5.354741407e+00 -5.354741407e+00 -9.624691726e+00 -9.624691726e+00 -6.787851378e-01 -6.787851378e-01 -1.106200212e+01 -1.106200212e+01 1.96 -4.183631291e+00 -4.183631291e+00 -7.937123137e+00 -7.937123137e+00 -7.751496205e-01 -7.751496205e-01 -9.973060537e+00 -9.973060537e+00 1.98 -3.179525068e+00 -3.179525068e+00 -6.347550896e+00 -6.347550896e+00 -9.033621447e-01 -9.033621447e-01 -8.906795565e+00 -8.906795565e+00 2.00 -2.406661040e+00 -2.406661040e+00 -4.798705454e+00 -4.798705454e+00 -1.050393078e+00 -1.050393078e+00 -7.890079693e+00 -7.890079693e+00 2.02 -1.827421065e+00 -1.827421065e+00 -3.260422458e+00 -3.260422458e+00 -1.205388130e+00 -1.205388130e+00 -6.944398970e+00 -6.944398970e+00 2.04 -1.423121314e+00 -1.423121314e+00 -1.735835459e+00 -1.735835459e+00 -1.353627488e+00 -1.353627488e+00 -6.079174805e+00 -6.079174805e+00 2.06 -1.178230282e+00 -1.178230282e+00 -2.522124461e-01 -2.522124461e-01 -1.485155893e+00 -1.485155893e+00 -5.283563131e+00 -5.283563131e+00 2.08 -1.073200379e+00 -1.073200379e+00 1.150859615e+00 1.150859615e+00 -1.601300263e+00 -1.601300263e+00 -4.533501884e+00 -4.533501884e+00 2.10 -1.089606475e+00 -1.089606475e+00 2.078900868e+00 2.078900868e+00 -1.703228347e+00 -1.703228347e+00 -3.803550559e+00 -3.803550559e+00 2.12 -1.210538024e+00 -1.210538024e+00 2.231400291e+00 2.231400291e+00 -1.791199940e+00 -1.791199940e+00 -3.074581368e+00 -3.074581368e+00 2.14 -1.418241013e+00 -1.418241013e+00 1.958921853e+00 1.958921853e+00 -1.868124785e+00 -1.868124785e+00 -2.338789173e+00 -2.338789173e+00 2.16 -1.690406419e+00 -1.690406419e+00 1.492879102e+00 1.492879102e+00 -1.938560655e+00 -1.938560655e+00 -1.759147771e+00 -1.759147771e+00 2.18 -1.997357920e+00 -1.997357920e+00 9.456113571e-01 9.456113571e-01 -2.006088004e+00 -2.006088004e+00 -1.427456081e+00 -1.427456081e+00 2.20 -2.306032347e+00 -2.306032347e+00 3.800571123e-01 3.800571123e-01 -2.073338991e+00 -2.073338991e+00 -1.288585024e+00 -1.288585024e+00 2.22 -2.586664120e+00 -2.586664120e+00 -1.750374166e-01 -1.750374166e-01 -2.142184217e+00 -2.142184217e+00 -1.298116907e+00 -1.298116907e+00 2.24 -2.829786151e+00 -2.829786151e+00 -7.094095903e-01 -7.094095903e-01 -2.214924654e+00 -2.214924654e+00 -1.417174616e+00 -1.417174616e+00 2.26 -3.041628396e+00 -3.041628396e+00 -1.216678596e+00 -1.216678596e+00 -2.293525692e+00 -2.293525692e+00 -1.612834670e+00 -1.612834670e+00 2.28 -3.220887634e+00 -3.220887634e+00 -1.690957119e+00 -1.690957119e+00 -2.378778730e+00 -2.378778730e+00 -1.857594804e+00 -1.857594804e+00 2.30 -3.363704983e+00 -3.363704983e+00 -2.125519823e+00 -2.125519823e+00 -2.466561183e+00 -2.466561183e+00 -2.127390636e+00 -2.127390636e+00 2.32 -3.471250609e+00 -3.471250609e+00 -2.514872579e+00 -2.514872579e+00 -2.547598713e+00 -2.547598713e+00 -2.400445640e+00 -2.400445640e+00 2.34 -3.545039835e+00 -3.545039835e+00 -2.859138389e+00 -2.859138389e+00 -2.617318487e+00 -2.617318487e+00 -2.657991665e+00 -2.657991665e+00 2.36 -3.589339434e+00 -3.589339434e+00 -3.159619456e+00 -3.159619456e+00 -2.675912661e+00 -2.675912661e+00 -2.886006110e+00 -2.886006110e+00 2.38 -3.617444886e+00 -3.617444886e+00 -3.417752687e+00 -3.417752687e+00 -2.725900643e+00 -2.725900643e+00 -3.077358046e+00 -3.077358046e+00 2.40 -3.632269920e+00 -3.632269920e+00 -3.634802959e+00 -3.634802959e+00 -2.770138221e+00 -2.770138221e+00 -3.230932821e+00 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