# 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 = Al3Hf # 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 2.415725571e+02 nan nan 0.92 2.276257116e+02 nan nan 0.94 2.144293723e+02 nan nan 0.96 2.019445447e+02 nan nan 0.98 1.901342107e+02 2.251050463e+02 nan 1.00 1.789632298e+02 2.131025908e+02 nan 1.02 1.683982466e+02 2.016934963e+02 2.256760968e+02 1.04 1.584076010e+02 1.908495325e+02 2.139263448e+02 1.06 1.489612445e+02 1.805437737e+02 2.027469904e+02 1.08 1.400306595e+02 1.707505403e+02 1.921111053e+02 1.10 1.315887830e+02 1.614453425e+02 1.819930117e+02 1.12 1.236099342e+02 1.526048269e+02 1.723682249e+02 1.14 1.160697450e+02 1.442067250e+02 1.632134003e+02 1.16 1.089450951e+02 1.362298042e+02 1.545062812e+02 1.18 1.022140490e+02 1.286538209e+02 1.462256490e+02 1.20 9.585579657e+01 1.214594760e+02 1.383512759e+02 1.22 8.985059726e+01 1.146283714e+02 1.308638789e+02 1.24 8.417972591e+01 1.081429697e+02 1.237450768e+02 1.26 7.882542193e+01 1.019865547e+02 1.169773481e+02 1.28 7.377084082e+01 9.614319400e+01 1.105439915e+02 1.30 6.900000801e+01 9.059770337e+01 1.044290875e+02 1.32 6.449777509e+01 8.533561251e+01 9.861746255e+01 1.34 6.024977809e+01 8.034313241e+01 9.309465393e+01 1.36 5.624239791e+01 7.560712415e+01 8.784687703e+01 1.38 5.246272262e+01 7.111506909e+01 8.286099363e+01 1.40 4.889851172e+01 6.685504038e+01 7.812448185e+01 1.42 4.553816208e+01 6.281567578e+01 7.362540744e+01 1.44 4.237067564e+01 5.898615163e+01 6.935239634e+01 1.46 3.938562864e+01 5.535615806e+01 6.529460868e+01 1.48 3.657314243e+01 5.191587526e+01 6.144171378e+01 1.50 3.392385573e+01 4.865595080e+01 5.778386646e+01 1.52 3.142889819e+01 4.556747807e+01 5.431168444e+01 1.54 2.907986542e+01 4.264197554e+01 5.101622671e+01 1.56 2.686879507e+01 3.987136708e+01 4.788897297e+01 1.58 2.478814429e+01 3.724796315e+01 4.492180409e+01 1.60 2.283076815e+01 3.476444276e+01 4.210698332e+01 1.62 2.098989929e+01 3.241383630e+01 3.943713852e+01 1.64 1.925912845e+01 3.018950921e+01 3.690524518e+01 1.66 1.763238610e+01 2.808514628e+01 3.450461018e+01 1.68 1.610392487e+01 2.609473669e+01 3.222885638e+01 1.70 1.466830297e+01 2.421255982e+01 3.007190788e+01 1.72 1.332036838e+01 2.243317143e+01 2.802797597e+01 1.74 1.205524384e+01 2.075139090e+01 2.609154577e+01 1.76 1.086831250e+01 1.916228877e+01 2.425736346e+01 1.78 9.755204219e+00 1.766117499e+01 2.252042406e+01 1.80 8.711783088e+00 1.624358758e+01 2.087595993e+01 1.82 7.734135250e+00 1.490528187e+01 1.931942959e+01 1.84 6.818557333e+00 1.364222023e+01 1.784650725e+01 1.86 5.961545454e+00 1.245056226e+01 1.645307272e+01 1.88 5.159784777e+00 1.132665545e+01 1.513520180e+01 1.90 4.410139619e+00 1.026702624e+01 1.388915713e+01 1.92 3.709644044e+00 9.268371527e+00 1.271137952e+01 1.94 3.055492945e+00 8.327550524e+00 1.159847953e+01 1.96 2.445033585e+00 7.441577027e+00 1.054722958e+01 1.98 1.875757564e+00 6.607611884e+00 9.554556135e+00 2.00 1.345293203e+00 5.822956107e+00 8.617532725e+00 2.02 8.513983161e-01 5.085044215e+00 7.733373138e+00 2.04 3.919533590e-01 4.391437823e+00 6.899424833e+00 2.06 -3.504507628e-02 3.739819545e+00 6.113162679e+00 2.08 -4.314904251e-01 3.127987173e+00 5.372182985e+00 2.10 -7.991720005e-01 2.553848127e+00 4.674197783e+00 2.12 -1.139780536e+00 2.015414171e+00 4.017029402e+00 2.14 -1.454913444e+00 1.510796376e+00 3.398605284e+00 2.16 -1.746079803e+00 1.038200313e+00 2.816953029e+00 2.18 -2.014705083e+00 5.959214808e-01 2.270195693e+00 2.20 -2.262135622e+00 1.823409413e-01 1.756547281e+00 2.22 -2.489642879e+00 -2.040788356e-01 1.274308457e+00 2.24 -2.698427454e+00 -5.647979263e-01 8.218624657e-01 2.26 -2.889622903e+00 -9.012027314e-01 3.976711953e-01 2.28 -3.064299359e+00 -1.214609568e+00 2.713753543e-04 2.30 -3.223466947e+00 -1.506268087e+00 -3.717288675e-01 2.32 -3.368079038e+00 -1.777364544e+00 -7.196533619e-01 2.34 -3.499035320e+00 -2.029024897e+00 -1.044761112e+00 2.36 -3.617184712e+00 -2.262317764e+00 -1.348249376e+00 2.38 -3.723328121e+00 -2.478257243e+00 -1.631256605e+00 2.40 -3.818221061e+00 -2.677803967e+00 -1.894865235e+00 2.42 -3.902576118e+00 -2.861865205e+00 -2.140104355e+00 2.44 -3.977065304e+00 -3.031301505e+00 -2.367952257e+00 2.46 -4.042322233e+00 -3.186929755e+00 -2.579338849e+00 2.48 -4.098938566e+00 -3.329525299e+00 -2.775147976e+00 2.50 -4.147461109e+00 -3.459823967e+00 -2.956219621e+00 2.52 -4.188405277e+00 -3.578523995e+00 -3.123352001e+00 2.54 -4.222258222e+00 -3.686287783e+00 -3.277303575e+00 2.56 -4.249480311e+00 -3.783741113e+00 -3.418794952e+00 2.58 -4.270506524e+00 -3.871474763e+00 -3.548510705e+00 2.60 -4.285747783e+00 -3.950049316e+00 -3.667101113e+00 2.62 -4.295592146e+00 -4.019996800e+00 -3.775183807e+00 2.64 -4.300400453e+00 -4.081822075e+00 -3.873345347e+00 2.66 -4.300504084e+00 -4.136004148e+00 -3.962142726e+00 2.68 -4.296215975e+00 -4.182997427e+00 -4.042104795e+00 2.70 -4.287832575e+00 -4.223232923e+00 -4.113733630e+00 2.72 -4.275634663e+00 -4.257119384e+00 -4.177505832e+00 2.74 -4.259888124e+00 -4.285044385e+00 -4.233873758e+00 2.76 -4.240844686e+00 -4.307374747e+00 -4.283265788e+00 2.78 -4.218742620e+00 -4.324452787e+00 -4.326080333e+00 2.80 -4.193807410e+00 -4.336600545e+00 -4.362691842e+00 2.82 -4.166252384e+00 -4.344123782e+00 -4.393456472e+00 2.84 -4.136279324e+00 -4.347312768e+00 -4.418712967e+00 2.86 -4.104079167e+00 -4.346443020e+00 -4.438783468e+00 2.88 -4.069832621e+00 -4.341776000e+00 -4.453974279e+00 2.90 -4.033709193e+00 -4.333559780e+00 -4.464576604e+00 2.92 -3.995870269e+00 -4.322029678e+00 -4.470867244e+00 2.94 -3.956468083e+00 -4.307408031e+00 -4.473108013e+00 2.96 -3.915646231e+00 -4.289900592e+00 -4.471540111e+00 2.98 -3.873540234e+00 -4.269700862e+00 -4.466390396e+00 3.00 -3.830277943e+00 -4.246992694e+00 -4.457875088e+00 3.02 -3.785979922e+00 -4.221950743e+00 -4.446200243e+00 3.04 -3.740759816e+00 -4.194740885e+00 -4.431562194e+00 3.06 -3.694724697e+00 -4.165520623e+00 -4.414147979e+00 3.08 -3.647975396e+00 -4.134439468e+00 -4.394135749e+00 3.10 -3.600606817e+00 -4.101639309e+00 -4.371695153e+00 3.12 -3.552708240e+00 -4.067254767e+00 -4.346987716e+00 3.14 -3.504363599e+00 -4.031413525e+00 -4.320167193e+00 3.16 -3.455651761e+00 -3.994236652e+00 -4.291379911e+00 3.18 -3.406646779e+00 -3.955838909e+00 -4.260765096e+00 3.20 -3.357418136e+00 -3.916329041e+00 -4.228455188e+00 3.22 -3.308030985e+00 -3.875810059e+00 -4.194576138e+00 3.24 -3.258546363e+00 -3.834379501e+00 -4.159247696e+00 3.26 -3.209021407e+00 -3.792129694e+00 -4.122583683e+00 3.28 -3.159509552e+00 -3.749147994e+00 -4.084692259e+00 3.30 -3.110060727e+00 -3.705517016e+00 -4.045676169e+00 3.32 -3.060721528e+00 -3.661314864e+00 -4.005632987e+00 3.34 -3.011535400e+00 -3.616615336e+00 -3.964655344e+00 3.36 -2.962542795e+00 -3.571488129e+00 -3.922831151e+00 3.38 -2.913781333e+00 -3.525999035e+00 -3.880243807e+00 3.40 -2.865285945e+00 -3.480210121e+00 -3.836972403e+00 3.42 -2.817089022e+00 -3.434179910e+00 -3.793091914e+00 3.44 -2.769220542e+00 -3.387963548e+00 -3.748673386e+00 3.46 -2.721708203e+00 -3.341612964e+00 -3.703784108e+00 3.48 -2.674577542e+00 -3.295177026e+00 -3.658503511e+00 3.50 -2.627852055e+00 -3.248701685e+00 -3.613276020e+00 3.52 -2.581553300e+00 -3.202230117e+00 -3.569060168e+00 3.54 -2.535701009e+00 -3.155802859e+00 -3.524226432e+00 3.56 -2.490313182e+00 -3.109457930e+00 -3.477803588e+00 3.58 -2.445406186e+00 -3.063230960e+00 -3.431245705e+00 3.60 -2.400994841e+00 -3.017155303e+00 -3.384598083e+00 3.62 -2.357092511e+00 -2.971262148e+00 -3.337903441e+00 3.64 -2.313711180e+00 -2.925580629e+00 -3.291202033e+00 3.66 -2.270861530e+00 -2.880137919e+00 -3.244531760e+00 3.68 -2.228553020e+00 -2.834959335e+00 -3.197928284e+00 3.70 -2.186793949e+00 -2.790068423e+00 -3.151425129e+00 3.72 -2.145591528e+00 -2.745487053e+00 -3.105053779e+00 3.74 -2.104951939e+00 -2.701235495e+00 -3.058843776e+00 3.76 -2.064880399e+00 -2.657332507e+00 -3.012822811e+00 3.78 -2.025381213e+00 -2.613795408e+00 -2.967016809e+00 3.80 -1.986457832e+00 -2.570640150e+00 -2.921450015e+00 3.82 -1.948112902e+00 -2.527881389e+00 -2.876145071e+00 3.84 -1.910348316e+00 -2.485532554e+00 -2.831123094e+00 3.86 -1.873165255e+00 -2.443605905e+00 -2.786403750e+00 3.88 -1.836564240e+00 -2.402112598e+00 -2.742005321e+00 3.90 -1.800545165e+00 -2.361062740e+00 -2.697944772e+00 3.92 -1.765107345e+00 -2.320465448e+00 -2.654237820e+00 3.94 -1.730249551e+00 -2.280328897e+00 -2.610898986e+00 3.96 -1.695970042e+00 -2.240660371e+00 -2.567941661e+00 3.98 -1.662266606e+00 -2.201466314e+00 -2.525378158e+00 4.00 -1.629136586e+00 -2.162752371e+00 -2.483219767e+00 4.02 -1.596906948e+00 -2.124523436e+00 -2.441476804e+00 4.04 -1.570458641e+00 -2.086783690e+00 -2.400158662e+00 4.06 -1.564431097e+00 -2.049536641e+00 -2.359273856e+00 4.08 -1.580843022e+00 -2.012785164e+00 -2.318830069e+00 4.10 -1.553287925e+00 -1.976531534e+00 -2.278834191e+00 4.12 -1.524842905e+00 -1.940777461e+00 -2.239292365e+00 4.14 -1.496867870e+00 -1.905524123e+00 -2.200210021e+00 4.16 -1.469359402e+00 -1.870772198e+00 -2.161591915e+00 4.18 -1.442313847e+00 -1.836521891e+00 -2.123442166e+00 4.20 -1.415727334e+00 -1.802772965e+00 -2.085764287e+00 4.22 -1.389595793e+00 -1.769524764e+00 -2.048561220e+00 4.24 -1.363914967e+00 -1.736776245e+00 -2.011835364e+00 4.26 -1.338680435e+00 -1.704428745e+00 -1.975588607e+00 4.28 -1.313887618e+00 -1.670483711e+00 -1.939822353e+00 4.30 -1.289531800e+00 -1.627422726e+00 -1.904537549e+00 4.32 -1.265608138e+00 -1.562414546e+00 -1.869734712e+00 4.34 -1.242111674e+00 -1.520447102e+00 -1.835413951e+00 4.36 -1.219037349e+00 -1.493002867e+00 -1.801574990e+00 4.38 -1.196380013e+00 -1.465991097e+00 -1.768217197e+00 4.40 -1.172887208e+00 -1.439408614e+00 -1.735339595e+00 4.42 -1.125271372e+00 -1.413252078e+00 -1.702940890e+00 4.44 -9.691537584e-01 -1.387517997e+00 -1.671019490e+00 4.46 -5.290557806e-01 -1.362202741e+00 -1.639573516e+00 4.48 -2.792017516e-01 -1.337302550e+00 -1.608600831e+00 4.50 -2.735485808e-01 -1.312813546e+00 -1.578099048e+00 4.52 -2.680086729e-01 -1.288731745e+00 -1.548065547e+00 4.54 -2.625797718e-01 -1.265053060e+00 -1.518497497e+00 4.56 -2.572596633e-01 -1.241773319e+00 -1.489391862e+00 4.58 -2.520461749e-01 -1.218888264e+00 -1.460745419e+00 4.60 -2.469371752e-01 -1.196393567e+00 -1.432554772e+00 4.62 -2.419305732e-01 -1.174284834e+00 -1.404816363e+00 4.64 -2.370243185e-01 -1.152557609e+00 -1.377526484e+00 4.66 -2.322163997e-01 -1.131207390e+00 -1.350681287e+00 4.68 -2.275048450e-01 -1.110229625e+00 -1.324276801e+00 4.70 -2.228877208e-01 -1.089619726e+00 -1.298308932e+00 4.72 -2.183631315e-01 -1.069373072e+00 -1.272773484e+00 4.74 -2.139292188e-01 -1.049485011e+00 -1.247666159e+00 4.76 -2.095841613e-01 -1.029950874e+00 -1.222982572e+00 4.78 -2.053261737e-01 -1.010765971e+00 -1.198718257e+00 4.80 -2.011535064e-01 -9.919255995e-01 -1.174868675e+00 4.82 -1.970644447e-01 -9.734250512e-01 -1.151429220e+00 4.84 -1.930573083e-01 -9.552596116e-01 -1.128395231e+00 4.86 -1.891304508e-01 -9.374245670e-01 -1.105761995e+00 4.88 -1.852822589e-01 -9.199152072e-01 -1.083524753e+00 4.90 -1.815111519e-01 -9.027268289e-01 -1.061678709e+00 4.92 -1.774021450e-01 -8.844725527e-01 -1.038883576e+00 4.94 -1.677291079e-01 -8.473509035e-01 -9.977699542e-01 4.96 -1.390498076e-01 -7.386123524e-01 -8.827688593e-01 4.98 -7.495579563e-02 -4.503908716e-01 -5.575937051e-01 5.00 -9.347525443e-23 -6.008904912e-22 -6.253531460e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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