# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Kinaci-A-Haskins-J-B-Sevik-C-Cagin-T--B-N-C # implementation = 2012--Kinaci-A--B-N-C--LAMMPS--ipr1 # composition = B # 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 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 1.345896765e+02 nan nan 1.634955926e+02 nan 0.52 nan nan nan nan nan 1.192360162e+02 nan nan 1.416505536e+02 nan 0.54 nan 1.748124734e+02 nan nan nan 1.041468880e+02 1.776134111e+02 nan 1.236129900e+02 1.748039016e+02 0.56 nan 1.523296348e+02 nan nan nan 9.047253224e+01 1.563737743e+02 nan 1.075929693e+02 1.515018721e+02 0.58 nan 1.343602405e+02 1.838487076e+02 nan nan 7.887584799e+01 1.363416340e+02 1.883105062e+02 9.310773669e+01 1.349715109e+02 0.60 1.787911466e+02 1.174524260e+02 1.584774221e+02 1.794993747e+02 1.804620327e+02 6.795966613e+01 1.206148792e+02 1.674883269e+02 8.105691660e+01 1.200568821e+02 0.62 1.597620857e+02 1.044325968e+02 1.422017900e+02 1.594097847e+02 1.603374012e+02 5.966233920e+01 1.087081140e+02 1.495783533e+02 7.071064673e+01 1.056122629e+02 0.64 1.431069746e+02 9.397113357e+01 1.299178242e+02 1.418793150e+02 1.415658157e+02 5.370222256e+01 9.638487682e+01 1.334663669e+02 6.206134235e+01 9.301609036e+01 0.66 1.269107974e+02 8.282294940e+01 1.168880337e+02 1.266298201e+02 1.254454517e+02 4.778516551e+01 8.458765548e+01 1.184483267e+02 5.566568030e+01 8.081701723e+01 0.68 1.130005985e+02 7.363354151e+01 1.039201533e+02 1.137355626e+02 1.129878727e+02 4.167740694e+01 7.374350257e+01 1.064545349e+02 5.001152511e+01 7.050979925e+01 0.70 1.023473386e+02 6.641680957e+01 9.236138637e+01 1.027495983e+02 1.026585955e+02 3.517899563e+01 6.402310409e+01 9.711910427e+01 4.499064492e+01 6.237974438e+01 0.72 9.428028512e+01 5.858181111e+01 8.286140278e+01 9.375557694e+01 9.404065960e+01 2.927771904e+01 5.657736422e+01 8.770560916e+01 4.074078380e+01 5.639386498e+01 0.74 8.445949310e+01 5.018441150e+01 7.554092336e+01 8.443826935e+01 8.523666753e+01 2.535721514e+01 5.151493214e+01 7.663211232e+01 3.595919693e+01 5.164265215e+01 0.76 7.308478654e+01 4.352372491e+01 6.864327919e+01 7.414115588e+01 7.523572428e+01 2.346545023e+01 4.721535275e+01 6.666193636e+01 3.084257949e+01 4.799197288e+01 0.78 6.336986238e+01 3.956448424e+01 5.968501010e+01 6.493475932e+01 6.592010233e+01 2.088264814e+01 4.275622821e+01 5.964245087e+01 2.682233356e+01 4.457795998e+01 0.80 5.756619725e+01 3.688262214e+01 5.071012998e+01 5.832193518e+01 5.884717823e+01 1.784799064e+01 3.851496367e+01 5.465500518e+01 2.389012866e+01 4.006142819e+01 0.82 5.290819081e+01 3.433198917e+01 4.454919773e+01 5.284534543e+01 5.291880351e+01 1.528330345e+01 3.519036233e+01 5.010284197e+01 2.091871505e+01 3.480169943e+01 0.84 4.873216657e+01 3.144279751e+01 4.094606915e+01 4.808180418e+01 4.749954100e+01 1.368792261e+01 3.262296784e+01 4.585831159e+01 1.772473812e+01 3.023543152e+01 0.86 4.513820625e+01 2.778107424e+01 3.778621649e+01 4.402127916e+01 4.290762370e+01 1.210333645e+01 2.984261470e+01 4.182259090e+01 1.500027494e+01 2.727257858e+01 0.88 4.053903298e+01 2.376280438e+01 3.477136821e+01 3.963748454e+01 3.873915954e+01 1.052575712e+01 2.688082255e+01 3.739943532e+01 1.288544511e+01 2.377564069e+01 0.90 3.539279895e+01 2.039040318e+01 3.221924386e+01 3.520143439e+01 3.501125463e+01 9.330956326e+00 2.352739092e+01 3.334574786e+01 1.102932335e+01 1.960472131e+01 0.92 3.091419270e+01 1.822910184e+01 3.020498626e+01 3.133442517e+01 3.175338301e+01 8.650654906e+00 2.012255518e+01 3.001704685e+01 9.485756057e+00 1.590322370e+01 0.94 2.820177517e+01 1.689113793e+01 2.837107947e+01 2.882628424e+01 2.944848998e+01 8.076378482e+00 1.646864603e+01 2.761411411e+01 8.378611374e+00 1.395120550e+01 0.96 2.644343675e+01 1.579091679e+01 2.659438217e+01 2.705198770e+01 2.765826637e+01 7.542576731e+00 1.333491132e+01 2.530184454e+01 7.770645659e+00 1.304154828e+01 0.98 2.424752009e+01 1.446734869e+01 2.456340996e+01 2.498410762e+01 2.571761073e+01 7.046254224e+00 1.111359947e+01 2.280461284e+01 7.264372914e+00 1.182752984e+01 1.00 2.183961641e+01 1.304222271e+01 2.233557801e+01 2.276422273e+01 2.368428047e+01 6.533554339e+00 9.755791534e+00 2.050435908e+01 6.713901770e+00 1.044353990e+01 1.02 1.961303009e+01 1.171188495e+01 1.929597945e+01 2.044413909e+01 2.127016587e+01 5.564808380e+00 8.843290901e+00 1.876149238e+01 6.038408721e+00 9.146997725e+00 1.04 1.791333945e+01 1.025049496e+01 1.583101681e+01 1.833435230e+01 1.875177605e+01 4.234206277e+00 7.868552761e+00 1.747708903e+01 5.298270993e+00 8.187172136e+00 1.06 1.682588091e+01 8.670161928e+00 1.262645995e+01 1.668270752e+01 1.653923173e+01 2.835406361e+00 6.980591397e+00 1.643568947e+01 4.616405571e+00 7.642413762e+00 1.08 1.587830220e+01 6.776831216e+00 1.011734914e+01 1.533726053e+01 1.479857395e+01 1.744684663e+00 6.321025173e+00 1.520447869e+01 4.010792757e+00 7.184519177e+00 1.10 1.497339768e+01 4.819095540e+00 9.005935424e+00 1.435111695e+01 1.373180633e+01 1.351225586e+00 5.914597391e+00 1.360459591e+01 3.479880684e+00 6.749876298e+00 1.12 1.343015999e+01 3.295524843e+00 8.508634785e+00 1.291390950e+01 1.239981810e+01 1.256719213e+00 5.558852441e+00 1.138384359e+01 2.987136210e+00 6.088077437e+00 1.14 1.109121361e+01 2.375349846e+00 8.039339731e+00 1.076248190e+01 1.043467448e+01 1.168819425e+00 5.224651925e+00 8.903517116e+00 2.568391703e+00 5.152577629e+00 1.16 8.291554564e+00 1.723656664e+00 7.596425108e+00 8.213095436e+00 8.134685020e+00 1.087052208e+00 4.910456966e+00 6.627077533e+00 2.277167467e+00 4.106477679e+00 1.18 5.422930972e+00 1.379088801e+00 7.012187494e+00 5.631144035e+00 5.839266166e+00 8.935583041e-01 4.525137381e+00 5.004905332e+00 2.055384496e+00 3.148821921e+00 1.20 3.224677321e+00 1.133202534e+00 6.036257835e+00 3.627796509e+00 4.030911707e+00 4.122403578e-01 4.030435710e+00 4.233562667e+00 1.669842219e+00 2.493773151e+00 1.22 2.632442050e+00 1.013012111e+00 4.801606897e+00 2.953890552e+00 3.275339355e+00 -2.687765779e-01 3.493660562e+00 3.991142589e+00 1.174980287e+00 2.252656960e+00 1.24 2.459053757e+00 9.260449358e-01 3.485706712e+00 2.631710863e+00 2.804368130e+00 -1.002260325e+00 2.991688042e+00 3.762235119e+00 6.646788754e-01 2.109971391e+00 1.26 2.296086160e+00 8.451161087e-01 2.336359014e+00 2.354057919e+00 2.412029732e+00 -1.407273839e+00 2.596256032e+00 3.546093729e+00 2.443608597e-01 1.976128146e+00 1.28 2.142937514e+00 7.698439652e-01 1.673318867e+00 2.146000907e+00 2.149064301e+00 -1.412582630e+00 2.354250513e+00 3.323810764e+00 -1.461195744e-03 1.850580904e+00 1.30 1.999040316e+00 6.998697397e-01 1.528680116e+00 1.999038936e+00 1.999037556e+00 -1.368292851e+00 2.205790630e+00 3.044966686e+00 -1.631466490e-01 1.732817273e+00 1.32 1.863859352e+00 6.348562348e-01 1.422496206e+00 1.863858055e+00 1.863856758e+00 -1.325980303e+00 1.940917941e+00 2.730315258e+00 -4.019115732e-01 1.622356672e+00 1.34 1.736889863e+00 5.744865675e-01 1.322752697e+00 1.736888645e+00 1.736887427e+00 -1.284804540e+00 1.504108300e+00 2.412423033e+00 -6.878408091e-01 1.518748338e+00 1.36 1.527450972e+00 5.184629860e-01 1.229084692e+00 1.527449898e+00 1.527448824e+00 -1.244744906e+00 9.659595943e-01 2.080592348e+00 -9.467880289e-01 1.339093451e+00 1.38 1.092096676e+00 4.665057541e-01 1.141147163e+00 1.092095901e+00 1.092095125e+00 -1.205780468e+00 4.089191765e-01 1.692785482e+00 -1.100364402e+00 9.583612303e-01 1.40 4.876319469e-01 4.183520991e-01 1.058613892e+00 4.876315186e-01 4.876310903e-01 -1.167890071e+00 -7.179157129e-02 1.301458279e+00 -1.133616806e+00 4.365483199e-01 1.42 -2.016182757e-01 3.737552201e-01 9.811764721e-01 -2.016184277e-01 -2.016185797e-01 -1.131052397e+00 -3.766723457e-01 9.243259403e-01 -1.099385733e+00 -1.593960166e-01 1.44 -8.557479538e-01 3.324833520e-01 9.085433649e-01 -8.557479751e-01 -8.557479965e-01 -1.095246015e+00 -4.494057264e-01 5.790935045e-01 -1.063039691e+00 -7.385058328e-01 1.46 -1.330769153e+00 2.943188843e-01 8.404389969e-01 -1.330769167e+00 -1.330769182e+00 -1.060449431e+00 -4.486255648e-01 3.193337314e-01 -1.027743193e+00 -1.133298699e+00 1.48 -1.522937909e+00 2.590575292e-01 7.766029112e-01 -1.522937946e+00 -1.522937984e+00 -1.026641128e+00 -4.469900845e-01 1.839898158e-01 -9.934759942e-01 -1.249115409e+00 1.50 -1.496504343e+00 2.265075376e-01 7.167889611e-01 -1.496504380e+00 -1.496504417e+00 -9.937996080e-01 -4.445797182e-01 1.469619618e-01 -9.602174769e-01 -1.216708044e+00 1.52 -1.461248928e+00 1.964889606e-01 6.607645452e-01 -1.461248964e+00 -1.461248999e+00 -9.619034294e-01 -4.414692459e-01 1.164535615e-01 -9.279467307e-01 -1.180014840e+00 1.54 -1.426305935e+00 1.688329528e-01 6.083098840e-01 -1.426305969e+00 -1.426306004e+00 -9.309312391e-01 -4.668222283e-01 8.830026252e-02 -8.966426255e-01 -1.144253786e+00 1.56 -1.391711765e+00 1.365806936e-01 5.592173331e-01 -1.391711798e+00 -1.391711831e+00 -9.008618042e-01 -5.400169752e-01 6.235571666e-02 -8.671009411e-01 -1.109411503e+00 1.58 -1.357499188e+00 5.109408503e-02 5.132907339e-01 -1.357499219e+00 -1.357499251e+00 -8.716740393e-01 -6.415736269e-01 3.848182030e-02 -8.386157117e-01 -1.075474081e+00 1.60 -1.323697585e+00 -8.027818565e-02 4.703447969e-01 -1.323697615e+00 -1.323697646e+00 -8.433470323e-01 -7.474248870e-01 1.654827512e-02 -8.040902332e-01 -1.042427150e+00 1.62 -1.290333176e+00 -2.330018959e-01 4.302045186e-01 -1.290333205e+00 -1.290333235e+00 -8.158600669e-01 -8.328117383e-01 -3.567828446e-03 -7.572087592e-01 -1.010255941e+00 1.64 -1.257429236e+00 -3.807716701e-01 3.927046282e-01 -1.257429264e+00 -1.257429292e+00 -7.891926435e-01 -8.808028448e-01 -2.198240639e-02 -6.987480010e-01 -9.789453464e-01 1.66 -1.225006293e+00 -4.967000013e-01 3.376050478e-01 -1.225006320e+00 -1.225006347e+00 -7.633244980e-01 -8.905567432e-01 -3.880475593e-02 -6.377244219e-01 -9.484799759e-01 1.68 -1.193082323e+00 -5.597699624e-01 2.198078995e-01 -1.193082349e+00 -1.193082375e+00 -7.382356180e-01 -8.726365439e-01 -5.413791095e-02 -5.857259928e-01 -9.188442057e-01 1.70 -1.161672928e+00 -5.731198820e-01 5.575920977e-02 -1.161672952e+00 -1.161672977e+00 -7.139062580e-01 -8.446167887e-01 -6.807897914e-02 -5.507193035e-01 -8.900222264e-01 1.72 -1.130791501e+00 -5.698541787e-01 -1.314533224e-01 -1.130791524e+00 -1.130791548e+00 -6.903169522e-01 -8.173969511e-01 -8.071946167e-02 -5.312520621e-01 -8.619980863e-01 1.74 -1.100449389e+00 -5.723883971e-01 -3.173861812e-01 -1.100449412e+00 -1.100449434e+00 -6.674485263e-01 -7.909599540e-01 -9.214555625e-02 -5.135507276e-01 -8.347557317e-01 1.76 -1.070656041e+00 -5.687860664e-01 -4.781081774e-01 -1.070656063e+00 -1.070656085e+00 -6.452821073e-01 -7.652887027e-01 -1.024384446e-01 -4.963982832e-01 -8.082790439e-01 1.78 -1.041419147e+00 -5.394881839e-01 -5.934366462e-01 -1.041419167e+00 -1.041419188e+00 -6.237991324e-01 -7.403661274e-01 -1.116745647e-01 -4.797798957e-01 -7.825518731e-01 1.80 -1.012744769e+00 -4.691721720e-01 -6.525881925e-01 -1.012744789e+00 -1.012744809e+00 -6.029813565e-01 -7.159819150e-01 -1.199258693e-01 -4.636810073e-01 -7.575580701e-01 1.82 -9.846374673e-01 -3.705112517e-01 -6.564737057e-01 -9.846374865e-01 -9.846375057e-01 -5.828108581e-01 -6.904161169e-01 -1.272600706e-01 -4.480873384e-01 -7.332815145e-01 1.84 -9.571004155e-01 -2.821825432e-01 -6.381136881e-01 -9.571004339e-01 -9.571004523e-01 -5.632700445e-01 -6.625870965e-01 -1.337408722e-01 -4.329848905e-01 -7.097061417e-01 1.86 -9.301355084e-01 -2.250139038e-01 -6.201351809e-01 -9.301355260e-01 -9.301355437e-01 -5.443416565e-01 -6.315468438e-01 -1.580002221e-01 -4.183599473e-01 -6.868159661e-01 1.88 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