# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = Cu3Ni # 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 2023-06-29 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.287807566e+02 nan nan 0.92 2.953529398e+02 nan nan 0.94 2.665080439e+02 nan nan 0.96 2.413067120e+02 nan nan 0.98 2.190564041e+02 nan nan 1.00 1.991708890e+02 2.984040414e+02 3.363696367e+02 1.02 1.811446790e+02 2.714249424e+02 3.050902834e+02 1.04 1.646885842e+02 2.475377925e+02 2.776011845e+02 1.06 1.496281092e+02 2.262178634e+02 2.533368645e+02 1.08 1.357900909e+02 2.069925533e+02 2.318094164e+02 1.10 1.230633987e+02 1.894925563e+02 2.125455705e+02 1.12 1.113565900e+02 1.734497474e+02 1.951589034e+02 1.14 1.006060707e+02 1.586569459e+02 1.794281452e+02 1.16 9.075206734e+01 1.449883472e+02 1.651638877e+02 1.18 8.174215423e+01 1.323807265e+02 1.521724646e+02 1.20 7.354177142e+01 1.208050699e+02 1.402792945e+02 1.22 6.612938071e+01 1.102136777e+02 1.293295239e+02 1.24 5.948978402e+01 1.005087309e+02 1.191834300e+02 1.26 5.355951639e+01 9.160911590e+01 1.097253352e+02 1.28 4.825641091e+01 8.344960146e+01 1.008767603e+02 1.30 4.350499139e+01 7.597746392e+01 9.257815660e+01 1.32 3.923782272e+01 6.914456064e+01 8.478404679e+01 1.34 3.539588708e+01 6.288866571e+01 7.746252938e+01 1.36 3.192504670e+01 5.715313665e+01 7.059204979e+01 1.38 2.877592547e+01 5.189047999e+01 6.416651619e+01 1.40 2.590476107e+01 4.706006781e+01 5.818436467e+01 1.42 2.327428383e+01 4.262846170e+01 5.263230211e+01 1.44 2.085091698e+01 3.856825971e+01 4.750017209e+01 1.46 1.861458451e+01 3.485811835e+01 4.278408568e+01 1.48 1.655950508e+01 3.148198299e+01 3.848302592e+01 1.50 1.468244876e+01 2.842953062e+01 3.459998236e+01 1.52 1.298129640e+01 2.568775832e+01 3.113248050e+01 1.54 1.144729714e+01 2.322459527e+01 2.804647471e+01 1.56 1.007086487e+01 2.100967925e+01 2.530335716e+01 1.58 8.842965989e+00 1.901468215e+01 2.286751803e+01 1.60 7.754893883e+00 1.721322168e+01 2.070624705e+01 1.62 6.792041566e+00 1.558055176e+01 1.878818826e+01 1.64 5.932191743e+00 1.409400484e+01 1.708397696e+01 1.66 5.154240157e+00 1.273354643e+01 1.556633781e+01 1.68 4.438772282e+00 1.148783684e+01 1.420925632e+01 1.70 3.767423557e+00 1.035067250e+01 1.298783492e+01 1.72 3.126806383e+00 9.311665111e+00 1.187864612e+01 1.74 2.517904718e+00 8.355149937e+00 1.085951388e+01 1.76 1.944096358e+00 7.465259344e+00 9.909159014e+00 1.78 1.404141407e+00 6.630505886e+00 9.013027337e+00 1.80 8.956387364e-01 5.844341903e+00 8.163280695e+00 1.82 4.169456579e-01 5.101135497e+00 7.352397287e+00 1.84 -3.259650967e-02 4.396069452e+00 6.572927852e+00 1.86 -4.530654708e-01 3.724945191e+00 5.818932659e+00 1.88 -8.442640022e-01 3.083507035e+00 5.085521350e+00 1.90 -1.205856687e+00 2.467745934e+00 4.368494992e+00 1.92 -1.537349213e+00 1.875689112e+00 3.667091503e+00 1.94 -1.838177076e+00 1.312750609e+00 2.991966079e+00 1.96 -2.108098766e+00 7.867254867e-01 2.356768797e+00 1.98 -2.348343225e+00 3.007641285e-01 1.767662223e+00 2.00 -2.561184167e+00 -1.467502255e-01 1.222462210e+00 2.02 -2.748539718e+00 -5.577068028e-01 7.183552753e-01 2.04 -2.912155680e+00 -9.339775289e-01 2.525290393e-01 2.06 -3.053644288e+00 -1.277131811e+00 -1.776159496e-01 2.08 -3.174944252e+00 -1.588809622e+00 -5.743211236e-01 2.10 -3.278561327e+00 -1.870589282e+00 -9.394456226e-01 2.12 -3.366195126e+00 -2.124229425e+00 -1.274560808e+00 2.14 -3.439215061e+00 -2.351580066e+00 -1.581143445e+00 2.16 -3.498759567e+00 -2.554689347e+00 -1.860641257e+00 2.18 -3.545789282e+00 -2.735440561e+00 -2.114519799e+00 2.20 -3.581125578e+00 -2.895430721e+00 -2.344116736e+00 2.22 -3.605488524e+00 -3.036104727e+00 -2.550912823e+00 2.24 -3.619538632e+00 -3.158829798e+00 -2.736408565e+00 2.26 -3.623968784e+00 -3.264927224e+00 -2.901797772e+00 2.28 -3.620223084e+00 -3.355663501e+00 -3.048129304e+00 2.30 -3.609315897e+00 -3.432223317e+00 -3.176296461e+00 2.32 -3.592037514e+00 -3.495746289e+00 -3.287311968e+00 2.34 -3.569150216e+00 -3.547710821e+00 -3.382867014e+00 2.36 -3.541416426e+00 -3.589147370e+00 -3.464199261e+00 2.38 -3.509515091e+00 -3.620896632e+00 -3.532437299e+00 2.40 -3.473809101e+00 -3.643701891e+00 -3.588703950e+00 2.42 -3.434501218e+00 -3.658226893e+00 -3.633838664e+00 2.44 -3.391920887e+00 -3.665058325e+00 -3.668730605e+00 2.46 -3.346482684e+00 -3.664714358e+00 -3.694271267e+00 2.48 -3.298602410e+00 -3.658241009e+00 -3.711261365e+00 2.50 -3.248684864e+00 -3.646550200e+00 -3.720391324e+00 2.52 -3.197119319e+00 -3.630203657e+00 -3.722262896e+00 2.54 -3.144265642e+00 -3.609725294e+00 -3.717387834e+00 2.56 -3.090440189e+00 -3.585577735e+00 -3.706678398e+00 2.58 -3.035921418e+00 -3.558146703e+00 -3.690941196e+00 2.60 -2.980962089e+00 -3.527710948e+00 -3.670636325e+00 2.62 -2.925803911e+00 -3.494500598e+00 -3.646231333e+00 2.64 -2.870688453e+00 -3.458785907e+00 -3.618224816e+00 2.66 -2.815848034e+00 -3.420802702e+00 -3.587055389e+00 2.68 -2.761393346e+00 -3.380664438e+00 -3.552944166e+00 2.70 -2.707398572e+00 -3.338456242e+00 -3.516119296e+00 2.72 -2.653912957e+00 -3.294265272e+00 -3.476855457e+00 2.74 -2.600914981e+00 -3.248242905e+00 -3.435451138e+00 2.76 -2.548332219e+00 -3.200598273e+00 -3.392211178e+00 2.78 -2.495977876e+00 -3.151568488e+00 -3.347417775e+00 2.80 -2.443543525e+00 -3.101412056e+00 -3.301308162e+00 2.82 -2.391073734e+00 -3.050396810e+00 -3.254146940e+00 2.84 -2.338563094e+00 -2.998782756e+00 -3.206173589e+00 2.86 -2.286022430e+00 -2.946806570e+00 -3.157599618e+00 2.88 -2.233486103e+00 -2.894670978e+00 -3.108617368e+00 2.90 -2.181007713e+00 -2.842541623e+00 -3.059391070e+00 2.92 -2.128657361e+00 -2.790558750e+00 -3.010047220e+00 2.94 -2.076494765e+00 -2.738829843e+00 -2.960665929e+00 2.96 -2.024555122e+00 -2.687174577e+00 -2.911278178e+00 2.98 -1.972857811e+00 -2.635579910e+00 -2.861854129e+00 3.00 -1.921424728e+00 -2.584086062e+00 -2.812304797e+00 3.02 -1.870282439e+00 -2.532725563e+00 -2.762556945e+00 3.04 -1.819461545e+00 -2.481524087e+00 -2.712581981e+00 3.06 -1.768995995e+00 -2.430576525e+00 -2.662376492e+00 3.08 -1.718919598e+00 -2.379973617e+00 -2.611961864e+00 3.10 -1.669264573e+00 -2.329722300e+00 -2.561378439e+00 3.12 -1.620063721e+00 -2.279811848e+00 -2.510676751e+00 3.14 -1.571350282e+00 -2.230215008e+00 -2.459934992e+00 3.16 -1.523157506e+00 -2.180891980e+00 -2.409322788e+00 3.18 -1.475518268e+00 -2.131797260e+00 -2.358903492e+00 3.20 -1.428464763e+00 -2.082890209e+00 -2.308711954e+00 3.22 -1.382028289e+00 -2.034144366e+00 -2.258770008e+00 3.24 -1.336240590e+00 -1.985553039e+00 -2.209099535e+00 3.26 -1.291134193e+00 -1.937130215e+00 -2.159724547e+00 3.28 -1.246739988e+00 -1.888907091e+00 -2.110671323e+00 3.30 -1.203086958e+00 -1.840924032e+00 -2.061964415e+00 3.32 -1.160201839e+00 -1.793223288e+00 -2.013624809e+00 3.34 -1.118109259e+00 -1.745848382e+00 -1.965676512e+00 3.36 -1.076831334e+00 -1.698840131e+00 -1.918146820e+00 3.38 -1.036387961e+00 -1.652234071e+00 -1.871066892e+00 3.40 -9.967964994e-01 -1.606059078e+00 -1.824430529e+00 3.42 -9.580718195e-01 -1.560342134e+00 -1.778138255e+00 3.44 -9.202262761e-01 -1.515109908e+00 -1.732207298e+00 3.46 -8.832699783e-01 -1.470389121e+00 -1.686667211e+00 3.48 -8.472106202e-01 -1.426205749e+00 -1.641549316e+00 3.50 -8.120535321e-01 -1.382585140e+00 -1.596886767e+00 3.52 -7.778018186e-01 -1.339551837e+00 -1.552713735e+00 3.54 -7.444565512e-01 -1.297129168e+00 -1.509064054e+00 3.56 -7.120168496e-01 -1.255339439e+00 -1.465970095e+00 3.58 -6.804798316e-01 -1.214203364e+00 -1.423460570e+00 3.60 -6.498410119e-01 -1.173740587e+00 -1.381559258e+00 3.62 -6.200937879e-01 -1.133969723e+00 -1.340284463e+00 3.64 -5.912302156e-01 -1.094909166e+00 -1.299649007e+00 3.66 -5.632411761e-01 -1.056575585e+00 -1.259659391e+00 3.68 -5.361162896e-01 -1.018984245e+00 -1.220316828e+00 3.70 -5.098436797e-01 -9.821505820e-01 -1.181620760e+00 3.72 -4.844105493e-01 -9.460886704e-01 -1.143570427e+00 3.74 -4.598038093e-01 -9.108108690e-01 -1.106167348e+00 3.76 -4.360088916e-01 -8.763280040e-01 -1.069416182e+00 3.78 -4.130115496e-01 -8.426494420e-01 -1.033325032e+00 3.80 -3.907969687e-01 -8.097827188e-01 -9.979041483e-01 3.82 -3.693544672e-01 -7.777342470e-01 -9.631658816e-01 3.84 -3.486724553e-01 -7.465087878e-01 -9.291225616e-01 3.86 -3.287421118e-01 -7.161099068e-01 -8.957857679e-01 3.88 -3.095522660e-01 -6.865399621e-01 -8.631655642e-01 3.90 -2.910957264e-01 -6.578001525e-01 -8.312692858e-01 3.92 -2.733641893e-01 -6.298910206e-01 -8.001013444e-01 3.94 -2.563504062e-01 -6.028118077e-01 -7.696641088e-01 3.96 -2.400544148e-01 -5.765603797e-01 -7.399585264e-01 3.98 -2.244683314e-01 -5.511336208e-01 -7.109846389e-01 4.00 -2.095965618e-01 -5.265278411e-01 -6.827410869e-01 4.02 -1.954454260e-01 -5.027382784e-01 -6.552251316e-01 4.04 -1.820120776e-01 -4.797602585e-01 -6.284326777e-01 4.06 -1.693101780e-01 -4.575891687e-01 -6.023591782e-01 4.08 -1.573572258e-01 -4.362201959e-01 -5.769994046e-01 4.10 -1.461498389e-01 -4.156487387e-01 -5.523460632e-01 4.12 -1.356926582e-01 -3.958706496e-01 -5.283918638e-01 4.14 -1.260124209e-01 -3.768822745e-01 -5.051289883e-01 4.16 -1.171097577e-01 -3.586497689e-01 -4.825482009e-01 4.18 -1.089504697e-01 -3.410455556e-01 -4.606403349e-01 4.20 -1.015128703e-01 -3.240487989e-01 -4.393951279e-01 4.22 -9.479955505e-02 -3.076480234e-01 -4.188023508e-01 4.24 -8.879847589e-02 -2.918364110e-01 -3.988511129e-01 4.26 -8.346242304e-02 -2.766020380e-01 -3.795322579e-01 4.28 -7.874285877e-02 -2.619391538e-01 -3.608375823e-01 4.30 -7.449852928e-02 -2.478440726e-01 -3.427581314e-01 4.32 -7.048518543e-02 -2.343063597e-01 -3.252865881e-01 4.34 -6.667293818e-02 -2.213274570e-01 -3.084121936e-01 4.36 -6.304114374e-02 -2.089039613e-01 -2.921284027e-01 4.38 -5.957465804e-02 -1.970232844e-01 -2.764255452e-01 4.40 -5.626088496e-02 -1.856863560e-01 -2.612933758e-01 4.42 -5.309176495e-02 -1.748902159e-01 -2.467272728e-01 4.44 -5.006327595e-02 -1.646121630e-01 -2.327158260e-01 4.46 -4.717479657e-02 -1.548342796e-01 -2.192493726e-01 4.48 -4.442737661e-02 -1.455553264e-01 -2.063258705e-01 4.50 -4.182388289e-02 -1.367597566e-01 -1.939349050e-01 4.52 -3.936701531e-02 -1.284071856e-01 -1.820639713e-01 4.54 -3.705941907e-02 -1.204627845e-01 -1.707126443e-01 4.56 -3.489870683e-02 -1.129149440e-01 -1.598793618e-01 4.58 -3.288422150e-02 -1.057587235e-01 -1.495477756e-01 4.60 -3.102004522e-02 -9.898237580e-02 -1.397057124e-01 4.62 -2.930323048e-02 -9.256077256e-02 -1.303614389e-01 4.64 -2.772486341e-02 -8.647193008e-02 -1.215202457e-01 4.66 -2.627364765e-02 -8.070141502e-02 -1.131610625e-01 4.68 -2.493944103e-02 -7.524665555e-02 -1.052615497e-01 4.70 -2.371055805e-02 -7.010693804e-02 -9.782351158e-02 4.72 -2.257425062e-02 -6.528331525e-02 -9.086327416e-02 4.74 -2.151756323e-02 -6.077653467e-02 -8.438753698e-02 4.76 -2.052882871e-02 -5.658864791e-02 -7.838274108e-02 4.78 -1.959782701e-02 -5.272340573e-02 -7.283641977e-02 4.80 -1.871621896e-02 -4.915825846e-02 -6.771070344e-02 4.82 -1.787744713e-02 -4.575718807e-02 -6.280820794e-02 4.84 -1.707685039e-02 -4.249934084e-02 -5.810130537e-02 4.86 -1.631154933e-02 -3.938472853e-02 -5.359071583e-02 4.88 -1.558007806e-02 -3.641380888e-02 -4.927808459e-02 4.90 -1.488245671e-02 -3.358651487e-02 -4.516486624e-02 4.92 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