# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf # implementation = 2022--Fereidonnejad-R--Al-Hf--LAMMPS--ipr1 # composition = AlHf3 # 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 2022-10-04 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 1.093824721e+02 nan nan 0.92 1.060113177e+02 nan nan 0.94 1.026726236e+02 nan nan 0.96 9.937015204e+01 nan nan 0.98 9.610733196e+01 9.913327999e+01 nan 1.00 9.288727978e+01 9.659420717e+01 nan 1.02 8.971281802e+01 9.404869004e+01 1.350233036e+02 1.04 8.658649236e+01 9.150203879e+01 1.296171487e+02 1.06 8.351058739e+01 8.895915009e+01 1.243650594e+02 1.08 8.048714127e+01 8.642453109e+01 1.192731473e+02 1.10 7.751795946e+01 8.390232222e+01 1.143454205e+02 1.12 7.460462773e+01 8.139631886e+01 1.095840089e+02 1.14 7.174852439e+01 7.890999174e+01 1.049894013e+02 1.16 6.895083204e+01 7.644650647e+01 1.005606843e+02 1.18 6.621254873e+01 7.400874191e+01 9.629577370e+01 1.20 6.353449865e+01 7.159930763e+01 9.219163190e+01 1.22 6.091734246e+01 6.922056046e+01 8.824446657e+01 1.24 5.836158709e+01 6.687462015e+01 8.444990894e+01 1.26 5.586759527e+01 6.456338418e+01 8.080316999e+01 1.28 5.343559461e+01 6.228854186e+01 7.729917492e+01 1.30 5.106568639e+01 6.005158755e+01 7.393267677e+01 1.32 4.875785392e+01 5.785383331e+01 7.069835074e+01 1.34 4.651197065e+01 5.569642078e+01 6.759087096e+01 1.36 4.432780792e+01 5.358033244e+01 6.460497163e+01 1.38 4.220504242e+01 5.150640226e+01 6.173549473e+01 1.40 4.014326328e+01 4.947532576e+01 5.897742597e+01 1.42 3.814197887e+01 4.748766953e+01 5.632592100e+01 1.44 3.620062334e+01 4.554388023e+01 5.377632341e+01 1.46 3.431856278e+01 4.364429309e+01 5.132417605e+01 1.48 3.249510116e+01 4.178913988e+01 4.896522694e+01 1.50 3.072948593e+01 3.997855652e+01 4.669543088e+01 1.52 2.902091343e+01 3.821259024e+01 4.451094771e+01 1.54 2.736853387e+01 3.649120623e+01 4.240813801e+01 1.56 2.577145625e+01 3.481429409e+01 4.038355695e+01 1.58 2.422875282e+01 3.318167374e+01 3.843394673e+01 1.60 2.273946347e+01 3.159310109e+01 3.655622814e+01 1.62 2.130259974e+01 3.004827335e+01 3.474749158e+01 1.64 1.991714868e+01 2.854683398e+01 3.300498776e+01 1.66 1.858207646e+01 2.708837747e+01 3.132611835e+01 1.68 1.729633174e+01 2.567245370e+01 2.970842679e+01 1.70 1.605884888e+01 2.429857209e+01 2.814958921e+01 1.72 1.486855091e+01 2.296620538e+01 2.664740580e+01 1.74 1.372435232e+01 2.167479343e+01 2.519979244e+01 1.76 1.262516150e+01 2.042374672e+01 2.380477283e+01 1.78 1.156988308e+01 1.921244952e+01 2.246047106e+01 1.80 1.055742045e+01 1.804026294e+01 2.116510457e+01 1.82 9.586677933e+00 1.690652776e+01 1.991697762e+01 1.84 8.656562740e+00 1.581056704e+01 1.871447521e+01 1.86 7.765987325e+00 1.475168857e+01 1.755605741e+01 1.88 6.913870919e+00 1.372918724e+01 1.644025409e+01 1.90 6.099140347e+00 1.274234714e+01 1.536566008e+01 1.92 5.320731418e+00 1.179044357e+01 1.433093071e+01 1.94 4.577590216e+00 1.087274491e+01 1.333477766e+01 1.96 3.868674281e+00 9.988514407e+00 1.237596513e+01 1.98 3.192953672e+00 9.137011904e+00 1.145330616e+01 2.00 2.549411941e+00 8.317495191e+00 1.056565966e+01 2.02 1.937046994e+00 7.529221330e+00 9.711927520e+00 2.04 1.354871875e+00 6.771447946e+00 8.891051933e+00 2.06 8.019154557e-01 6.043434412e+00 8.102012900e+00 2.08 2.772230421e-01 5.344442956e+00 7.343825967e+00 2.10 -2.201430868e-01 4.673739663e+00 6.615540151e+00 2.12 -6.911032191e-01 4.030595406e+00 5.916236030e+00 2.14 -1.136559814e+00 3.414286698e+00 5.245023999e+00 2.16 -1.557397170e+00 2.824096469e+00 4.601042671e+00 2.18 -1.954481147e+00 2.259314771e+00 3.983457408e+00 2.20 -2.328658954e+00 1.719239428e+00 3.391458979e+00 2.22 -2.680758971e+00 1.203176616e+00 2.824262322e+00 2.24 -3.011590637e+00 7.104413891e-01 2.281105411e+00 2.26 -3.321944344e+00 2.403582205e-01 1.761248194e+00 2.28 -3.612591310e+00 -2.077383372e-01 1.263971560e+00 2.30 -3.884283684e+00 -6.345035439e-01 7.885765378e-01 2.32 -4.137754619e+00 -1.040582246e+00 3.343835094e-01 2.34 -4.373718341e+00 -1.426608582e+00 -9.926854324e-02 2.36 -4.592870244e+00 -1.793205721e+00 -5.130227363e-01 2.38 -4.795887015e+00 -2.140985647e+00 -9.075049315e-01 2.40 -4.983426780e+00 -2.470546926e+00 -1.283324336e+00 2.42 -5.156129277e+00 -2.782471479e+00 -1.641074059e+00 2.44 -5.314616049e+00 -3.077329738e+00 -1.981331635e+00 2.46 -5.459490616e+00 -3.355681492e+00 -2.304659503e+00 2.48 -5.591333046e+00 -3.618075705e+00 -2.611605464e+00 2.50 -5.710695305e+00 -3.865050378e+00 -2.902703108e+00 2.52 -5.818113100e+00 -4.097132439e+00 -3.178472208e+00 2.54 -5.914107487e+00 -4.314837546e+00 -3.439419099e+00 2.56 -5.999184946e+00 -4.518666866e+00 -3.686037035e+00 2.58 -6.073837470e+00 -4.709106961e+00 -3.918806523e+00 2.60 -6.138544370e+00 -4.886633819e+00 -4.138195641e+00 2.62 -6.193796357e+00 -5.051713030e+00 -4.344660344e+00 2.64 -6.240080786e+00 -5.204799736e+00 -4.538644752e+00 2.66 -6.277856563e+00 -5.346338603e+00 -4.720581426e+00 2.68 -6.307564171e+00 -5.476763816e+00 -4.890891635e+00 2.70 -6.329627291e+00 -5.596499093e+00 -5.049985608e+00 2.72 -6.344453316e+00 -5.705957713e+00 -5.198262779e+00 2.74 -6.352433848e+00 -5.805542561e+00 -5.336112027e+00 2.76 -6.353945192e+00 -5.895646885e+00 -5.463910980e+00 2.78 -6.349348830e+00 -5.976659761e+00 -5.582019127e+00 2.80 -6.338991891e+00 -6.048962433e+00 -5.690782973e+00 2.82 -6.323207607e+00 -6.112924891e+00 -5.790540888e+00 2.84 -6.302315778e+00 -6.168906042e+00 -5.881623230e+00 2.86 -6.276624365e+00 -6.217253921e+00 -5.964352420e+00 2.88 -6.246430330e+00 -6.258305894e+00 -6.039043026e+00 2.90 -6.212007347e+00 -6.292388870e+00 -6.106001845e+00 2.92 -6.173628762e+00 -6.319819516e+00 -6.165527992e+00 2.94 -6.131554591e+00 -6.340903632e+00 -6.217911733e+00 2.96 -6.086032668e+00 -6.355932185e+00 -6.263428314e+00 2.98 -6.037300199e+00 -6.365185299e+00 -6.302343717e+00 3.00 -5.985584129e+00 -6.368934551e+00 -6.334917877e+00 3.02 -5.931101490e+00 -6.367443124e+00 -6.361404706e+00 3.04 -5.874059749e+00 -6.360965966e+00 -6.382052098e+00 3.06 -5.814657140e+00 -6.349749944e+00 -6.397101961e+00 3.08 -5.753082990e+00 -6.334034001e+00 -6.406790239e+00 3.10 -5.689518034e+00 -6.314049317e+00 -6.411346952e+00 3.12 -5.624134721e+00 -6.290019472e+00 -6.410996232e+00 3.14 -5.557097514e+00 -6.262160603e+00 -6.405956374e+00 3.16 -5.488563179e+00 -6.230681568e+00 -6.396439885e+00 3.18 -5.418681211e+00 -6.195784496e+00 -6.382654119e+00 3.20 -5.347597196e+00 -6.157673193e+00 -6.364813713e+00 3.22 -5.275452635e+00 -6.116552111e+00 -6.343138851e+00 3.24 -5.202381838e+00 -6.072617567e+00 -6.317841928e+00 3.26 -5.128512083e+00 -6.026057637e+00 -6.289127221e+00 3.28 -5.053963895e+00 -5.977052440e+00 -6.257191144e+00 3.30 -4.978851330e+00 -5.925774408e+00 -6.222222506e+00 3.32 -4.903282240e+00 -5.872388562e+00 -6.184402759e+00 3.34 -4.827358534e+00 -5.817052763e+00 -6.143906230e+00 3.36 -4.751176423e+00 -5.759917968e+00 -6.100900361e+00 3.38 -4.674826667e+00 -5.701128476e+00 -6.055545928e+00 3.40 -4.598394800e+00 -5.640822159e+00 -6.007997262e+00 3.42 -4.521961360e+00 -5.579130697e+00 -5.958402463e+00 3.44 -4.445602100e+00 -5.516179800e+00 -5.906903601e+00 3.46 -4.369388198e+00 -5.452089423e+00 -5.853636921e+00 3.48 -4.293386455e+00 -5.386973976e+00 -5.798766702e+00 3.50 -4.217659490e+00 -5.320942526e+00 -5.743260536e+00 3.52 -4.142265924e+00 -5.254098997e+00 -5.689306161e+00 3.54 -4.067260558e+00 -5.186542355e+00 -5.633361005e+00 3.56 -3.992694547e+00 -5.118366799e+00 -5.573107633e+00 3.58 -3.918615563e+00 -5.049661935e+00 -5.511789599e+00 3.60 -3.845067957e+00 -4.980512952e+00 -5.449507504e+00 3.62 -3.772092907e+00 -4.911000785e+00 -5.386357528e+00 3.64 -3.699728574e+00 -4.841202285e+00 -5.322431587e+00 3.66 -3.628010233e+00 -4.771190369e+00 -5.257817480e+00 3.68 -3.556970418e+00 -4.701034172e+00 -5.192599029e+00 3.70 -3.486639046e+00 -4.630799201e+00 -5.126856224e+00 3.72 -3.417043549e+00 -4.560547468e+00 -5.060665353e+00 3.74 -3.348208989e+00 -4.490337632e+00 -4.994099134e+00 3.76 -3.280158179e+00 -4.420225133e+00 -4.927226844e+00 3.78 -3.212911788e+00 -4.350262317e+00 -4.860114443e+00 3.80 -3.146488455e+00 -4.280498562e+00 -4.792824687e+00 3.82 -3.080904887e+00 -4.210980397e+00 -4.725417253e+00 3.84 -3.016175960e+00 -4.141751618e+00 -4.657948844e+00 3.86 -2.952314809e+00 -4.072853400e+00 -4.590473300e+00 3.88 -2.889332925e+00 -4.004324407e+00 -4.523041707e+00 3.90 -2.827240238e+00 -3.936200891e+00 -4.455702492e+00 3.92 -2.766045198e+00 -3.868516799e+00 -4.388501529e+00 3.94 -2.705754861e+00 -3.801303865e+00 -4.321482232e+00 3.96 -2.646374961e+00 -3.734591706e+00 -4.254685645e+00 3.98 -2.587909982e+00 -3.668407914e+00 -4.188150540e+00 4.00 -2.530363233e+00 -3.602778140e+00 -4.121913494e+00 4.02 -2.473587735e+00 -3.537726182e+00 -4.056008981e+00 4.04 -2.414686294e+00 -3.473274061e+00 -3.990469452e+00 4.06 -2.311200238e+00 -3.409442104e+00 -3.925325412e+00 4.08 -1.998713478e+00 -3.346249019e+00 -3.860605498e+00 4.10 -1.945884544e+00 -3.283711963e+00 -3.796336552e+00 4.12 -1.907446723e+00 -3.221846620e+00 -3.732543694e+00 4.14 -1.869601656e+00 -3.160667259e+00 -3.669250392e+00 4.16 -1.832347898e+00 -3.100186808e+00 -3.606478526e+00 4.18 -1.795683588e+00 -3.040416911e+00 -3.544248456e+00 4.20 -1.759606470e+00 -2.981367990e+00 -3.482579081e+00 4.22 -1.724113916e+00 -2.923049302e+00 -3.421487905e+00 4.24 -1.689202953e+00 -2.865468999e+00 -3.360991089e+00 4.26 -1.654870281e+00 -2.808748637e+00 -3.301103513e+00 4.28 -1.621112293e+00 -2.755220433e+00 -3.241838828e+00 4.30 -1.587925099e+00 -2.704027755e+00 -3.183209510e+00 4.32 -1.555304542e+00 -2.613480011e+00 -3.125226908e+00 4.34 -1.523246216e+00 -2.540040895e+00 -3.067901299e+00 4.36 -1.491745485e+00 -2.493192906e+00 -3.011241930e+00 4.38 -1.460797500e+00 -2.446927515e+00 -2.955257067e+00 4.40 -1.430345083e+00 -2.401247707e+00 -2.899954037e+00 4.42 -1.399268917e+00 -2.356155902e+00 -2.845339272e+00 4.44 -1.351761807e+00 -2.311653977e+00 -2.791418354e+00 4.46 -1.181789200e+00 -2.267743299e+00 -2.738196046e+00 4.48 -1.003071867e+00 -2.224424745e+00 -2.685676338e+00 4.50 -9.861017101e-01 -2.181698729e+00 -2.633862481e+00 4.52 -9.693696414e-01 -2.139565223e+00 -2.582757024e+00 4.54 -9.528747115e-01 -2.098023784e+00 -2.532361846e+00 4.56 -9.366158507e-01 -2.057073570e+00 -2.482678190e+00 4.58 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