# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Nd # implementation = 2018--Jang-H-S--Mg-Nd--LAMMPS--ipr1 # composition = MgNd3 # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.608534208e+02 nan nan 1.06 1.539922358e+02 nan nan 1.08 1.473943752e+02 nan nan 1.10 1.410503724e+02 nan nan 1.12 1.349510860e+02 1.346064091e+02 nan 1.14 1.290876900e+02 1.294178550e+02 nan 1.16 1.234516620e+02 1.244061995e+02 1.596616454e+02 1.18 1.180347740e+02 1.195659640e+02 1.535618721e+02 1.20 1.128290818e+02 1.148918208e+02 1.476740937e+02 1.22 1.078269156e+02 1.103785896e+02 1.419912511e+02 1.24 1.030208712e+02 1.060212346e+02 1.365065192e+02 1.26 9.840380061e+01 1.018148609e+02 1.312132984e+02 1.28 9.396880348e+01 9.775471151e+01 1.261052071e+02 1.30 8.970921902e+01 9.383616388e+01 1.211760744e+02 1.32 8.561861781e+01 9.005472690e+01 1.164199325e+02 1.34 8.169079405e+01 8.640603777e+01 1.118310106e+02 1.36 7.791975801e+01 8.288585888e+01 1.074037272e+02 1.38 7.429972886e+01 7.949007483e+01 1.031326849e+02 1.40 7.082512755e+01 7.621468938e+01 9.901266302e+01 1.42 6.749057010e+01 7.305582256e+01 9.503861259e+01 1.44 6.429086100e+01 7.000970777e+01 9.120565013e+01 1.46 6.122098686e+01 6.707268889e+01 8.750905225e+01 1.48 5.827611033e+01 6.424121754e+01 8.394425032e+01 1.50 5.545156411e+01 6.151185030e+01 8.050682533e+01 1.52 5.274284524e+01 5.888124601e+01 7.719250287e+01 1.54 5.014560958e+01 5.634616314e+01 7.399714841e+01 1.56 4.765566638e+01 5.390345717e+01 7.091676263e+01 1.58 4.526897319e+01 5.155007808e+01 6.794747699e+01 1.60 4.298163075e+01 4.928306778e+01 6.508554939e+01 1.62 4.078987821e+01 4.709955774e+01 6.232736004e+01 1.64 3.869008842e+01 4.499676655e+01 5.966940744e+01 1.66 3.667876335e+01 4.297199759e+01 5.710830449e+01 1.68 3.475252979e+01 4.102263669e+01 5.464077476e+01 1.70 3.290813504e+01 3.914614996e+01 5.226364888e+01 1.72 3.114244283e+01 3.734008150e+01 4.997386102e+01 1.74 2.945242934e+01 3.560205132e+01 4.776844555e+01 1.76 2.783517939e+01 3.392975320e+01 4.564453376e+01 1.78 2.628788272e+01 3.232095264e+01 4.359935072e+01 1.80 2.480783037e+01 3.077348484e+01 4.163021220e+01 1.82 2.339241125e+01 2.928525278e+01 3.973452180e+01 1.84 2.203910876e+01 2.785422526e+01 3.790976804e+01 1.86 2.074549757e+01 2.647843504e+01 3.615352162e+01 1.88 1.950924044e+01 2.515597701e+01 3.446343280e+01 1.90 1.832808522e+01 2.388500645e+01 3.283722879e+01 1.92 1.719986192e+01 2.266373723e+01 3.127271129e+01 1.94 1.612247983e+01 2.149044014e+01 2.976775407e+01 1.96 1.509392482e+01 2.036344126e+01 2.832030067e+01 1.98 1.411225667e+01 1.928112030e+01 2.692836211e+01 2.00 1.317560651e+01 1.824190908e+01 2.559001478e+01 2.02 1.228217432e+01 1.724428997e+01 2.430339826e+01 2.04 1.143022657e+01 1.628679438e+01 2.306671335e+01 2.06 1.061809387e+01 1.536800136e+01 2.187822008e+01 2.08 9.844168731e+00 1.448653612e+01 2.073623578e+01 2.10 9.106903433e+00 1.364106872e+01 1.963913330e+01 2.12 8.404807892e+00 1.283031266e+01 1.858533915e+01 2.14 7.736447655e+00 1.205302361e+01 1.757333185e+01 2.16 7.100441939e+00 1.130799816e+01 1.660164019e+01 2.18 6.495461746e+00 1.059407252e+01 1.566884167e+01 2.20 5.920228030e+00 9.910121367e+00 1.477356091e+01 2.22 5.373509936e+00 9.255056660e+00 1.391446816e+01 2.24 4.854123087e+00 8.627826494e+00 1.309027778e+01 2.26 4.360927946e+00 8.027413994e+00 1.229974690e+01 2.28 3.892828212e+00 7.452836244e+00 1.154167397e+01 2.30 3.448769286e+00 6.903143230e+00 1.081489750e+01 2.32 3.027736783e+00 6.377416829e+00 1.011829473e+01 2.34 2.628755093e+00 5.874769816e+00 9.450780396e+00 2.36 2.250885999e+00 5.394344900e+00 8.811305523e+00 2.38 1.893227325e+00 4.935313794e+00 8.198856265e+00 2.40 1.554911651e+00 4.496876305e+00 7.612452771e+00 2.42 1.235105059e+00 4.078259448e+00 7.051148089e+00 2.44 9.330059185e-01 3.678716594e+00 6.514027108e+00 2.46 6.478437273e-01 3.297526636e+00 6.000205531e+00 2.48 3.788779800e-01 2.933993181e+00 5.508828885e+00 2.50 1.253970795e-01 2.587443763e+00 5.039071558e+00 2.52 -1.132827122e-01 2.257229084e+00 4.590135864e+00 2.54 -3.378182912e-01 1.942722275e+00 4.161251145e+00 2.56 -5.488406900e-01 1.643318175e+00 3.751672900e+00 2.58 -7.469560250e-01 1.358432634e+00 3.360681932e+00 2.60 -9.327464095e-01 1.087501844e+00 2.987583536e+00 2.62 -1.106770834e+00 8.299816723e-01 2.631706703e+00 2.64 -1.269566020e+00 5.853470339e-01 2.292403351e+00 2.66 -1.421647241e+00 3.530912692e-01 1.969047585e+00 2.68 -1.563509112e+00 1.327255471e-01 1.661034973e+00 2.70 -1.695626359e+00 -7.622171682e-02 1.367781851e+00 2.72 -1.818454558e+00 -2.742054230e-01 1.088724647e+00 2.74 -1.932430841e+00 -4.616643349e-01 8.233192265e-01 2.76 -2.037974593e+00 -6.390216078e-01 5.710402592e-01 2.78 -2.135488107e+00 -8.066853036e-01 3.313806064e-01 2.80 -2.225357232e+00 -9.650488872e-01 1.038507265e-01 2.82 -2.307951982e+00 -1.114491710e+00 -1.120219001e-01 2.84 -2.383627140e+00 -1.255379479e+00 -3.166933281e-01 2.86 -2.452722827e+00 -1.388064706e+00 -5.106036864e-01 2.88 -2.515565058e+00 -1.512887152e+00 -6.941777008e-01 2.90 -2.572466277e+00 -1.630174250e+00 -8.678251995e-01 2.92 -2.623725872e+00 -1.740241516e+00 -1.031941603e+00 2.94 -2.669630674e+00 -1.843392952e+00 -1.186908398e+00 2.96 -2.710455431e+00 -1.939921434e+00 -1.333093597e+00 2.98 -2.746463277e+00 -2.030109080e+00 -1.470852183e+00 3.00 -2.777906174e+00 -2.114227621e+00 -1.600526541e+00 3.02 -2.805025342e+00 -2.192538749e+00 -1.722446872e+00 3.04 -2.828051671e+00 -2.265294458e+00 -1.836931600e+00 3.06 -2.847206127e+00 -2.332737374e+00 -1.944287762e+00 3.08 -2.862700127e+00 -2.395101073e+00 -2.044811384e+00 3.10 -2.874735919e+00 -2.452610948e+00 -2.138787850e+00 3.12 -2.883506934e+00 -2.505490285e+00 -2.226492256e+00 3.14 -2.889198131e+00 -2.553939862e+00 -2.308189755e+00 3.16 -2.891986331e+00 -2.598152115e+00 -2.384135886e+00 3.18 -2.892040534e+00 -2.638327788e+00 -2.454576897e+00 3.20 -2.889522229e+00 -2.674652324e+00 -2.519750060e+00 3.22 -2.884585691e+00 -2.707304087e+00 -2.579883968e+00 3.24 -2.877378262e+00 -2.736454606e+00 -2.635198831e+00 3.26 -2.868040635e+00 -2.762268809e+00 -2.685906753e+00 3.28 -2.856708596e+00 -2.784905262e+00 -2.732212012e+00 3.30 -2.843791209e+00 -2.804516384e+00 -2.774311323e+00 3.32 -2.830509896e+00 -2.821248665e+00 -2.812394090e+00 3.34 -2.814490964e+00 -2.835242877e+00 -2.846642659e+00 3.36 -2.796392637e+00 -2.846634272e+00 -2.877232558e+00 3.38 -2.776881932e+00 -2.855552777e+00 -2.904332726e+00 3.40 -2.756059896e+00 -2.862123187e+00 -2.928105738e+00 3.42 -2.734091039e+00 -2.866465344e+00 -2.948711175e+00 3.44 -2.713218903e+00 -2.868694311e+00 -2.966399868e+00 3.46 -2.696656595e+00 -2.868920548e+00 -2.981468425e+00 3.48 -2.672072659e+00 -2.867250072e+00 -2.993470494e+00 3.50 -2.645919043e+00 -2.863784621e+00 -3.002837212e+00 3.52 -2.618963710e+00 -2.858621803e+00 -3.009730206e+00 3.54 -2.591278281e+00 -2.851855248e+00 -3.014273236e+00 3.56 -2.562930803e+00 -2.843574750e+00 -3.016585257e+00 3.58 -2.533985893e+00 -2.833866409e+00 -3.016780583e+00 3.60 -2.504504886e+00 -2.822812763e+00 -3.014969051e+00 3.62 -2.474545968e+00 -2.810493556e+00 -3.011256177e+00 3.64 -2.444164316e+00 -2.797119803e+00 -3.005743305e+00 3.66 -2.413412222e+00 -2.783402919e+00 -2.998527758e+00 3.68 -2.382339215e+00 -2.768484022e+00 -2.989702974e+00 3.70 -2.350992185e+00 -2.751804721e+00 -2.979358646e+00 3.72 -2.319415489e+00 -2.734207148e+00 -2.967580855e+00 3.74 -2.287651069e+00 -2.715752342e+00 -2.954452197e+00 3.76 -2.255738548e+00 -2.696498702e+00 -2.940051906e+00 3.78 -2.223715339e+00 -2.676502088e+00 -2.924455974e+00 3.80 -2.191616739e+00 -2.655815911e+00 -2.907737268e+00 3.82 -2.159476020e+00 -2.634491228e+00 -2.889965641e+00 3.84 -2.127324523e+00 -2.612576830e+00 -2.871208040e+00 3.86 -2.095191739e+00 -2.590119330e+00 -2.851528611e+00 3.88 -2.063105397e+00 -2.567163241e+00 -2.830988800e+00 3.90 -2.031091540e+00 -2.543751057e+00 -2.809647450e+00 3.92 -1.999174600e+00 -2.519923333e+00 -2.787560897e+00 3.94 -1.967377476e+00 -2.495718757e+00 -2.764783061e+00 3.96 -1.935721601e+00 -2.471174220e+00 -2.741365531e+00 3.98 -1.904227008e+00 -2.446324890e+00 -2.717357657e+00 4.00 -1.872912397e+00 -2.421204273e+00 -2.692806624e+00 4.02 -1.841795197e+00 -2.395844280e+00 -2.667757540e+00 4.04 -1.810891626e+00 -2.370275293e+00 -2.642253506e+00 4.06 -1.780216745e+00 -2.344526216e+00 -2.616335693e+00 4.08 -1.749784517e+00 -2.318624541e+00 -2.590043418e+00 4.10 -1.719607857e+00 -2.292596400e+00 -2.563414204e+00 4.12 -1.689698682e+00 -2.266466619e+00 -2.536483857e+00 4.14 -1.660067961e+00 -2.240258771e+00 -2.509286524e+00 4.16 -1.630725762e+00 -2.213995224e+00 -2.481854757e+00 4.18 -1.601681292e+00 -2.187697190e+00 -2.454229533e+00 4.20 -1.572942944e+00 -2.161384775e+00 -2.427835701e+00 4.22 -1.544518338e+00 -2.135077017e+00 -2.409374399e+00 4.24 -1.516414355e+00 -2.108791933e+00 -2.397875024e+00 4.26 -1.488637181e+00 -2.082546564e+00 -2.369985285e+00 4.28 -1.461192336e+00 -2.056357006e+00 -2.341471202e+00 4.30 -1.434084716e+00 -2.030238459e+00 -2.312905823e+00 4.32 -1.407318618e+00 -2.004205256e+00 -2.284311317e+00 4.34 -1.380897777e+00 -1.978270903e+00 -2.255708716e+00 4.36 -1.354825394e+00 -1.952448114e+00 -2.227117965e+00 4.38 -1.329104164e+00 -1.926748841e+00 -2.198557959e+00 4.40 -1.303736307e+00 -1.901184309e+00 -2.170046590e+00 4.42 -1.278723589e+00 -1.875765047e+00 -2.141600781e+00 4.44 -1.254067351e+00 -1.850500913e+00 -2.113236530e+00 4.46 -1.229768533e+00 -1.825401130e+00 -2.084968943e+00 4.48 -1.205827695e+00 -1.800474308e+00 -2.056812273e+00 4.50 -1.182245040e+00 -1.775728472e+00 -2.028779951e+00 4.52 -1.159020436e+00 -1.751171089e+00 -2.000884623e+00 4.54 -1.136153436e+00 -1.726809090e+00 -1.973138180e+00 4.56 -1.113643293e+00 -1.702648897e+00 -1.945551788e+00 4.58 -1.091488985e+00 -1.678696441e+00 -1.918135923e+00 4.60 -1.069689228e+00 -1.654957188e+00 -1.890900392e+00 4.62 -1.048242493e+00 -1.631436159e+00 -1.863854368e+00 4.64 -1.027147024e+00 -1.608137951e+00 -1.837006413e+00 4.66 -1.006400852e+00 -1.585066752e+00 -1.810364505e+00 4.68 -9.860018072e-01 -1.562226367e+00 -1.783936061e+00 4.70 -9.659475374e-01 -1.539620229e+00 -1.757727965e+00 4.72 -9.462355174e-01 -1.517251422e+00 -1.731746586e+00 4.74 -9.268630629e-01 -1.495122694e+00 -1.705997806e+00 4.76 -9.078273426e-01 -1.473236473e+00 -1.680487035e+00 4.78 -8.891253891e-01 -1.451594885e+00 -1.655219238e+00 4.80 -8.707541096e-01 -1.430199767e+00 -1.630198950e+00 4.82 -8.527113446e-01 -1.409052681e+00 -1.605430298e+00 4.84 -8.404054948e-01 -1.388154929e+00 -1.580917020e+00 4.86 -8.785011133e-01 -1.367507562e+00 -1.556662478e+00 4.88 -9.751302375e-01 -1.347111400e+00 -1.532669681e+00 4.90 -9.699161958e-01 -1.326967037e+00 -1.508941298e+00 4.92 -9.569075305e-01 -1.307074856e+00 -1.485479675e+00 4.94 -9.440864353e-01 -1.287435038e+00 -1.462286850e+00 4.96 -9.314511337e-01 -1.268047576e+00 -1.439364568e+00 4.98 -9.189998050e-01 -1.248912283e+00 -1.416714294e+00 5.00 -9.067305885e-01 -1.230028801e+00 -1.394337227e+00 5.02 -8.946415872e-01 -1.211396611e+00 -1.372234315e+00 5.04 -8.827308721e-01 -1.193015045e+00 -1.350406265e+00 5.06 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-1.004156467e+00 5.42 -7.421754836e-01 -1.005171202e+00 -9.874426964e-01 5.44 -7.360566495e-01 -9.916826225e-01 -9.709830271e-01 5.46 -7.299848487e-01 -9.783832731e-01 -9.547752928e-01 5.48 -7.239601492e-01 -9.652714850e-01 -9.388172658e-01 5.50 -7.179825996e-01 -9.523455526e-01 -9.231066612e-01 5.52 -7.120522294e-01 -9.396037368e-01 -9.076411423e-01 5.54 -7.061690502e-01 -9.270442676e-01 -8.924183245e-01 5.56 -7.003330559e-01 -9.146653470e-01 -8.774357796e-01 5.58 -6.945442239e-01 -9.024651517e-01 -8.626910398e-01 5.60 -6.888025154e-01 -8.904418356e-01 -8.481816016e-01 5.62 -6.831078761e-01 -8.785935324e-01 -8.339049293e-01 5.64 -6.774602369e-01 -8.669183575e-01 -8.198584585e-01 5.66 -6.718595147e-01 -8.554144110e-01 -8.060395997e-01 5.68 -6.663056125e-01 -8.440797788e-01 -7.924457409e-01 5.70 -6.607984204e-01 -8.329125353e-01 -7.790742511e-01 5.72 -6.553378160e-01 -8.219107454e-01 -7.659224831e-01 5.74 -6.499236650e-01 -8.110724657e-01 -7.529877757e-01 5.76 -6.445558215e-01 -8.003957467e-01 -7.402674571e-01 5.78 -6.392341289e-01 -7.898786343e-01 -7.277588467e-01 5.80 -6.339584199e-01 -7.795191715e-01 -7.154592577e-01 5.82 -6.287285175e-01 -7.693153996e-01 -7.033659994e-01 5.84 -6.235442350e-01 -7.592653599e-01 -6.914763790e-01 5.86 -6.184053768e-01 -7.493670949e-01 -6.797877041e-01 5.88 -6.133117385e-01 -7.396186494e-01 -6.682972839e-01 5.90 -6.082631076e-01 -7.300180720e-01 -6.570024315e-01 5.92 -6.023206003e-01 -7.206734495e-01 -6.474893853e-01 5.94 -5.832107272e-01 -7.123038933e-01 -6.589018042e-01 5.96 -5.137314111e-01 -6.889116787e-01 -7.106062621e-01 5.98 -3.163506218e-01 -5.141027897e-01 -6.264181598e-01 6.00 -5.597225922e-22 -1.195166915e-21 -8.596244962e-22