# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Ti # implementation = 2024--Mendelev-M-I--Ni-Ti--LAMMPS--ipr1 # composition = Ni # 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 2024-11-27 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 1.193317078e+04 nan 0.86 nan nan nan nan nan nan nan nan 1.080145898e+04 nan 0.88 nan nan nan nan nan nan nan nan 9.772760460e+03 nan 0.90 nan nan nan nan nan 7.144912246e+03 nan nan 8.835901216e+03 nan 0.92 nan nan nan nan nan 6.404816021e+03 nan nan 7.981050646e+03 nan 0.94 nan nan nan nan nan 5.728471224e+03 nan nan 7.199579589e+03 nan 0.96 nan nan nan nan nan 5.109082378e+03 nan nan 6.483868520e+03 nan 0.98 nan nan nan nan nan 4.540736891e+03 nan nan 5.827163027e+03 nan 1.00 nan nan nan nan nan 4.018275594e+03 nan nan 5.223504810e+03 nan 1.02 nan nan nan 1.278859464e+04 1.278849334e+04 3.537025668e+03 nan nan 4.667509882e+03 7.717771911e+03 1.04 nan 6.997236076e+03 nan 1.179963749e+04 1.179958252e+04 3.092945768e+03 7.175610334e+03 nan 4.154515919e+03 7.025337336e+03 1.06 nan 6.356830965e+03 nan 1.088489768e+04 1.088486305e+04 2.682657706e+03 6.526156632e+03 nan 3.680588776e+03 6.385479979e+03 1.08 nan 5.764318398e+03 nan 1.003775517e+04 1.003772735e+04 2.303147970e+03 5.925099075e+03 nan 3.242194130e+03 5.793273887e+03 1.10 nan 5.215425457e+03 nan 9.252284610e+03 9.252284654e+03 1.951626038e+03 5.368109371e+03 nan 2.836124996e+03 5.244374488e+03 1.12 nan 4.706283563e+03 nan 8.523109753e+03 8.523166579e+03 1.625502496e+03 4.851286855e+03 nan 2.459476455e+03 4.734959295e+03 1.14 nan 4.233439113e+03 nan 7.845343391e+03 7.845463091e+03 1.322454174e+03 4.371159055e+03 nan 2.109676924e+03 4.261632882e+03 1.16 7.214418611e+03 3.793776605e+03 6.257929678e+03 7.214566623e+03 7.214729028e+03 1.040484128e+03 3.924606553e+03 6.542169357e+03 1.784449379e+03 3.821331286e+03 1.18 6.626586470e+03 3.384425573e+03 5.719701981e+03 6.626836478e+03 6.627014494e+03 7.778447359e+02 3.508798320e+03 5.989235430e+03 1.481724823e+03 3.411269440e+03 1.20 6.078379724e+03 3.002819401e+03 5.217617067e+03 6.078660118e+03 6.078829990e+03 5.534412069e+02 3.121158664e+03 5.473654235e+03 1.199619359e+03 3.028932480e+03 1.22 5.566625133e+03 2.646677771e+03 4.748836950e+03 5.566865877e+03 5.567004622e+03 3.995394494e+02 2.759347428e+03 4.992393055e+03 9.364043016e+02 2.672085390e+03 1.24 5.088405960e+03 2.313928110e+03 4.310810831e+03 5.088554251e+03 5.088634304e+03 2.945941747e+02 2.421275552e+03 4.542687221e+03 6.905109468e+02 2.338728547e+03 1.26 4.641026077e+03 2.002703578e+03 3.901204862e+03 4.641070860e+03 4.641077580e+03 2.225119035e+02 2.105098073e+03 4.121999831e+03 4.912662063e+02 2.027052383e+03 1.28 4.222036664e+03 1.711362642e+03 3.517810736e+03 4.221994003e+03 4.221931762e+03 1.724722902e+02 1.809154465e+03 3.728031374e+03 3.543625019e+02 1.735375165e+03 1.30 3.829255416e+03 1.438427018e+03 3.158568228e+03 3.829137309e+03 3.829025841e+03 1.371918896e+02 1.531915457e+03 3.358704995e+03 2.599635059e+02 1.462096716e+03 1.32 3.460706367e+03 1.182518935e+03 2.821611936e+03 3.460518828e+03 3.460388217e+03 1.117870945e+02 1.271958651e+03 3.012137765e+03 1.944953207e+02 1.205735701e+03 1.34 3.114558103e+03 9.423403794e+02 2.505243418e+03 3.114326814e+03 3.114211433e+03 9.298835438e+01 1.027978615e+03 2.686624150e+03 1.486986580e+02 9.649813240e+02 1.36 2.789104203e+03 7.167149926e+02 2.207930381e+03 2.788901591e+03 2.788834360e+03 7.863555689e+01 7.987707072e+02 2.380625192e+03 1.162620575e+02 7.386636611e+02 1.38 2.482843695e+03 5.199666853e+02 1.928282686e+03 2.482745106e+03 2.482746484e+03 6.731731848e+01 5.879581414e+02 2.092773645e+03 9.289829693e+01 5.397247237e+02 1.40 2.194451482e+03 3.792289284e+02 1.665006336e+03 2.194495804e+03 2.194568238e+03 5.810796318e+01 4.301285003e+02 1.821824153e+03 7.570220333e+01 3.966227579e+02 1.42 1.922724193e+03 2.794612465e+02 1.416885417e+03 1.922904869e+03 1.923032321e+03 5.039044408e+01 3.179161648e+02 1.566624945e+03 6.270891051e+01 2.948641537e+02 1.44 1.666564132e+03 2.085360719e+02 1.182825605e+03 1.666829414e+03 1.666980687e+03 4.375814828e+01 2.379128149e+02 1.326094154e+03 5.259643127e+01 2.222981374e+02 1.46 1.424944054e+03 1.578677976e+02 9.618822351e+02 1.425226946e+03 1.425370116e+03 3.796238958e+01 1.806407163e+02 1.099220139e+03 4.449179780e+01 1.703211292e+02 1.48 1.196880593e+03 1.214102508e+02 7.532131279e+02 1.197126568e+03 1.197240364e+03 3.284735841e+01 1.394017421e+02 8.850577677e+02 3.782073401e+01 1.328236886e+02 1.50 9.814517272e+02 9.492703395e+01 5.628451052e+02 9.816225620e+02 9.816982772e+02 2.830710657e+01 1.094594653e+02 6.827286113e+02 3.219801606e+01 1.054900304e+02 1.52 7.777902999e+02 7.545368038e+01 4.198157788e+02 7.778630271e+02 7.779025362e+02 2.427337952e+01 8.746283772e+01 5.090393835e+02 2.736277463e+01 8.527986360e+01 1.54 5.886314532e+02 6.091391261e+01 3.155713067e+02 5.886058816e+02 5.886159376e+02 2.070039061e+01 7.104839534e+01 3.818871444e+02 2.314284284e+01 7.005238832e+01 1.56 4.425307995e+02 4.985106547e+01 2.395022284e+02 4.424276057e+02 4.424150875e+02 1.755144036e+01 5.855653444e+01 2.888578413e+02 1.942774316e+01 5.831814515e+01 1.58 3.350745178e+02 4.123897348e+01 1.838690857e+02 3.349173472e+02 3.348839792e+02 1.479028930e+01 4.882396932e+01 2.206278859e+02 1.614683760e+01 4.905622334e+01 1.60 2.558936402e+02 3.436180117e+01 1.430212799e+02 2.557084968e+02 2.556545462e+02 1.237565503e+01 4.104770239e+01 1.704040617e+02 1.325028531e+01 4.156454104e+01 1.62 1.973719591e+02 2.873001827e+01 1.128303607e+02 1.971909999e+02 1.971207578e+02 1.025897372e+01 3.467902526e+01 1.332386344e+02 1.069699364e+01 3.535111259e+01 1.64 1.539296580e+02 2.401398805e+01 9.029815210e+01 1.537860347e+02 1.537081405e+02 8.394538153e+00 2.934646074e+01 1.055397873e+02 8.450547109e+00 3.007802341e+01 1.66 1.214964495e+02 1.999745628e+01 7.327049961e+01 1.214126301e+02 1.213368084e+02 6.747698561e+00 2.479754620e+01 8.471135810e+01 6.482880291e+00 2.552589555e+01 1.68 9.710556603e+01 1.654061712e+01 6.020719436e+01 9.708705948e+01 9.702190932e+01 5.291486392e+00 2.085839973e+01 6.887884466e+01 4.768977391e+00 2.155138637e+01 1.70 7.859564670e+01 1.354496109e+01 5.000917381e+01 7.863283253e+01 7.858498969e+01 4.001858795e+00 1.740866544e+01 5.668942294e+01 3.285604333e+00 1.805660849e+01 1.72 6.439384400e+01 1.093493288e+01 4.188972820e+01 6.447024126e+01 6.444444422e+01 2.852704853e+00 1.436580729e+01 4.716596966e+01 2.012484682e+00 1.496970076e+01 1.74 5.335817396e+01 8.651980034e+00 3.529181613e+01 5.345534350e+01 5.345356996e+01 1.823997826e+00 1.167424019e+01 3.960120780e+01 9.297565420e-01 1.223859939e+01 1.76 4.466058025e+01 6.648236427e+00 2.982931999e+01 4.476008906e+01 4.478055862e+01 9.054645688e-01 9.292881666e+00 3.347933650e+01 1.580699593e-02 9.826239749e+00 1.78 3.769870129e+01 4.878614013e+00 2.523623131e+01 3.778280681e+01 3.782025335e+01 9.136694389e-02 7.187823202e+00 2.842159738e+01 -7.536174624e-01 7.703434096e+00 1.80 3.202939740e+01 3.301705229e+00 2.132417515e+01 3.208284163e+01 3.213018854e+01 -6.226213637e-01 5.330468013e+00 2.415151483e+01 -1.405087443e+00 5.844182272e+00 1.82 2.731819654e+01 1.888362417e+00 1.795722518e+01 2.733454439e+01 2.738560879e+01 -1.241361298e+00 3.696749257e+00 2.046826141e+01 -1.964211279e+00 4.223156056e+00 1.84 2.330678867e+01 6.246179910e-01 1.503344015e+01 2.329408177e+01 2.334597737e+01 -1.771621206e+00 2.265353955e+00 1.723278094e+01 -2.450640261e+00 2.815267284e+00 1.86 1.981256225e+01 -4.978061660e-01 1.247117234e+01 1.978784053e+01 1.983973444e+01 -2.222540296e+00 1.016437629e+00 1.435582851e+01 -2.876685818e+00 1.596574368e+00 1.88 1.671735452e+01 -1.484752172e+00 1.019982693e+01 1.669722073e+01 1.674752556e+01 -2.605291768e+00 -6.943279301e-02 1.178132944e+01 -3.250670049e+00 5.447153494e-01 1.90 1.394643428e+01 -2.341596240e+00 8.162170954e+00 1.394214188e+01 1.398824164e+01 -2.932859867e+00 -1.011150166e+00 9.472645786e+00 -3.577452835e+00 -3.609690359e-01 1.92 1.145293989e+01 -3.074518198e+00 6.315161641e+00 1.146897734e+01 1.150865203e+01 -3.220226906e+00 -1.824978425e+00 7.403470554e+00 -3.859400140e+00 -1.139396167e+00 1.94 9.207234476e+00 -3.691240746e+00 4.627277265e+00 9.241239160e+00 9.273318704e+00 -3.481123276e+00 -2.524069759e+00 5.552164031e+00 -4.098246675e+00 -1.807718423e+00 1.96 7.188975630e+00 -4.201269525e+00 3.082668371e+00 7.234456977e+00 7.258914044e+00 -3.719821749e+00 -3.119185011e+00 3.901387233e+00 -4.296737088e+00 -2.382616246e+00 1.98 5.381076077e+00 -4.615459093e+00 1.676316699e+00 5.430603354e+00 5.448456891e+00 -3.940467499e+00 -3.619271099e+00 2.442024341e+00 -4.460054945e+00 -2.882454710e+00 2.00 3.767834420e+00 -4.945178883e+00 4.080230923e-01 3.814916139e+00 3.827739459e+00 -4.150273184e+00 -4.032117751e+00 1.164133990e+00 -4.595427281e+00 -3.322580616e+00 2.02 2.335772040e+00 -5.201677560e+00 -7.208992486e-01 2.375175814e+00 2.384067509e+00 -4.341629132e+00 -4.364840117e+00 5.402670405e-02 -4.708604944e+00 -3.710671279e+00 2.04 1.079041658e+00 -5.395174817e+00 -1.705718915e+00 1.106079302e+00 1.110313050e+00 -4.499112941e+00 -4.622551830e+00 -9.026599619e-01 -4.798538526e+00 -4.045692533e+00 2.06 -9.827984816e-03 -5.536293931e+00 -2.545560886e+00 9.864315998e-04 -1.670723415e-03 -4.615690370e+00 -4.811802922e+00 -1.722759865e+00 -4.870159328e+00 -4.324690797e+00 2.08 -9.427194531e-01 -5.636135261e+00 -3.246110229e+00 -9.503574123e-01 -9.624106126e-01 -4.693192452e+00 -4.941797289e+00 -2.423247675e+00 -4.932780152e+00 -4.546268566e+00 2.10 -1.734677297e+00 -5.705167796e+00 -3.819018744e+00 -1.761197798e+00 -1.784610057e+00 -4.739523374e+00 -5.024122329e+00 -3.019491024e+00 -4.981562502e+00 -4.711701795e+00 2.12 -2.403066214e+00 -5.753671458e+00 -4.279453816e+00 -2.447065076e+00 -2.482692555e+00 -4.763042202e+00 -5.071493488e+00 -3.525730085e+00 -5.008254950e+00 -4.825878479e+00 2.14 -2.967232872e+00 -5.789464706e+00 -4.643841695e+00 -3.025366957e+00 -3.072438037e+00 -4.770263698e+00 -5.094869755e+00 -3.955954021e+00 -5.011760565e+00 -4.898083430e+00 2.16 -3.448579148e+00 -5.817520681e+00 -4.928665599e+00 -3.515387304e+00 -3.570910009e+00 -4.766078393e+00 -5.103134051e+00 -4.324409394e+00 -4.996768503e+00 -4.942483996e+00 2.18 -3.867585915e+00 -5.840831502e+00 -5.149377746e+00 -3.935955343e+00 -3.994810720e+00 -4.753918661e+00 -5.103960603e+00 -4.643106104e+00 -4.971010593e+00 -4.975026329e+00 2.20 -4.237787432e+00 -5.859985345e+00 -5.319759719e+00 -4.300773963e+00 -4.357254762e+00 -4.736332624e+00 -5.104744288e+00 -4.919783110e+00 -4.941317765e+00 -5.006883875e+00 2.22 -4.566559599e+00 -5.871617775e+00 -5.451500035e+00 -4.618834701e+00 -4.667953697e+00 -4.715249123e+00 -5.111324317e+00 -5.158989254e+00 -4.911645633e+00 -5.042929710e+00 2.24 -4.857441604e+00 -5.871034675e+00 -5.553986266e+00 -4.895954375e+00 -4.934169864e+00 -4.691967582e+00 -5.124182731e+00 -5.363413005e+00 -4.883509706e+00 -5.081816035e+00 2.26 -5.112050995e+00 -5.861237774e+00 -5.634319197e+00 -5.135972912e+00 -5.161453075e+00 -4.667159107e+00 -5.142970194e+00 -5.534905611e+00 -4.856896198e+00 -5.124996764e+00 2.28 -5.331449900e+00 -5.843460311e+00 -5.697530340e+00 -5.341672033e+00 -5.354232666e+00 -4.640904565e+00 -5.172776801e+00 -5.675048404e+00 -4.831178840e+00 -5.176238482e+00 2.30 -5.516652649e+00 -5.808817329e+00 -5.746958185e+00 -5.515230365e+00 -5.516107647e+00 -4.612775149e+00 -5.212246578e+00 -5.785541008e+00 -4.805578106e+00 -5.228758512e+00 2.32 -5.668538658e+00 -5.750305047e+00 -5.784712784e+00 -5.658321357e+00 -5.649891275e+00 -4.581953753e+00 -5.251614124e+00 -5.868639770e+00 -4.779315393e+00 -5.270741040e+00 2.34 -5.788190498e+00 -5.667910111e+00 -5.812125920e+00 -5.772467383e+00 -5.757871772e+00 -4.547388359e+00 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