# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb # implementation = 2022--Fereidonnejad-R--Al-Nb--LAMMPS--ipr1 # composition = AlNb3 # 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 2.985193222e+02 nan nan 0.92 2.833253071e+02 nan nan 0.94 2.688169875e+02 nan nan 0.96 2.549658201e+02 nan nan 0.98 2.417443690e+02 2.800989888e+02 nan 1.00 2.291262658e+02 2.671539109e+02 nan 1.02 2.170861713e+02 2.547327020e+02 2.969675264e+02 1.04 2.055997384e+02 2.428162105e+02 2.829913519e+02 1.06 1.946435757e+02 2.313859100e+02 2.696096754e+02 1.08 1.841952131e+02 2.204238821e+02 2.567984500e+02 1.10 1.742330677e+02 2.099128001e+02 2.445345788e+02 1.12 1.647364116e+02 1.998359126e+02 2.327958776e+02 1.14 1.556853403e+02 1.901770269e+02 2.215610387e+02 1.16 1.470607422e+02 1.809204936e+02 2.108095970e+02 1.18 1.388442690e+02 1.720511912e+02 2.005218968e+02 1.20 1.310183079e+02 1.635545102e+02 1.906790597e+02 1.22 1.235659534e+02 1.554163388e+02 1.812629548e+02 1.24 1.164709815e+02 1.476230483e+02 1.722561686e+02 1.26 1.097178235e+02 1.401614781e+02 1.636419774e+02 1.28 1.032915418e+02 1.330189225e+02 1.554043203e+02 1.30 9.717780550e+01 1.261831164e+02 1.475277729e+02 1.32 9.136286802e+01 1.196422224e+02 1.399975223e+02 1.34 8.583354435e+01 1.133848171e+02 1.327993436e+02 1.36 8.057718982e+01 1.073998791e+02 1.259195765e+02 1.38 7.558167943e+01 1.016767760e+02 1.193451032e+02 1.40 7.083538782e+01 9.620525224e+01 1.130633273e+02 1.42 6.632717010e+01 9.097541753e+01 1.070621532e+02 1.44 6.204634324e+01 8.597773509e+01 1.013299668e+02 1.46 5.798266819e+01 8.120301047e+01 9.585561600e+01 1.48 5.412633265e+01 7.664238050e+01 9.062839339e+01 1.50 5.046793442e+01 7.228730269e+01 8.563801828e+01 1.52 4.699846538e+01 6.812954478e+01 8.087462018e+01 1.54 4.370929603e+01 6.416117466e+01 7.632872273e+01 1.56 4.059216064e+01 6.037455048e+01 7.199122821e+01 1.58 3.763914291e+01 5.676231112e+01 6.785340276e+01 1.60 3.484266211e+01 5.331736689e+01 6.390686207e+01 1.62 3.219545987e+01 5.003289046e+01 6.014355773e+01 1.64 2.969058727e+01 4.690230810e+01 5.655576403e+01 1.66 2.732139260e+01 4.391929114e+01 5.313606533e+01 1.68 2.508150940e+01 4.107774768e+01 4.987734387e+01 1.70 2.296484509e+01 3.837181458e+01 4.677276815e+01 1.72 2.096556996e+01 3.579584961e+01 4.381578163e+01 1.74 1.907810653e+01 3.334442391e+01 4.100009200e+01 1.76 1.729711943e+01 3.101231464e+01 3.831966078e+01 1.78 1.561750552e+01 2.879449786e+01 3.576869335e+01 1.80 1.403438455e+01 2.668614161e+01 3.334162941e+01 1.82 1.254308997e+01 2.468259922e+01 3.103313372e+01 1.84 1.113916031e+01 2.277940285e+01 2.883808731e+01 1.86 9.818330701e+00 2.097225716e+01 2.675157893e+01 1.88 8.576524871e+00 1.925703325e+01 2.476889694e+01 1.90 7.409847328e+00 1.762976276e+01 2.288552138e+01 1.92 6.314575928e+00 1.608663214e+01 2.109711647e+01 1.94 5.287154692e+00 1.462397716e+01 1.939952339e+01 1.96 4.324186914e+00 1.323827751e+01 1.778875320e+01 1.98 3.422428531e+00 1.192615167e+01 1.626098027e+01 2.00 2.578781760e+00 1.068435186e+01 1.481253573e+01 2.02 1.790288973e+00 9.509759217e+00 1.343990135e+01 2.04 1.054126821e+00 8.399379090e+00 1.213970355e+01 2.06 3.676005911e-01 7.350336518e+00 1.090870772e+01 2.08 -2.718612270e-01 6.359871842e+00 9.743812680e+00 2.10 -8.667121422e-01 5.425336467e+00 8.642045436e+00 2.12 -1.419292670e+00 4.544188764e+00 7.600556076e+00 2.14 -1.931835136e+00 3.713990112e+00 6.616612904e+00 2.16 -2.406468287e+00 2.932401074e+00 5.687597750e+00 2.18 -2.845221718e+00 2.197177698e+00 4.811001454e+00 2.20 -3.250030128e+00 1.506167951e+00 3.984419540e+00 2.22 -3.622737392e+00 8.573082716e-01 3.205548051e+00 2.24 -3.965100484e+00 2.486202350e-01 2.472179544e+00 2.26 -4.278793229e+00 -3.217926557e-01 1.782199246e+00 2.28 -4.565409906e+00 -8.557480749e-01 1.133581357e+00 2.30 -4.826468714e+00 -1.354987871e+00 5.243854945e-01 2.32 -5.063415080e+00 -1.821180955e+00 -4.724671950e-02 2.34 -5.277624850e+00 -2.255926092e+00 -5.830949403e-01 2.36 -5.470407334e+00 -2.660754591e+00 -1.084863256e+00 2.38 -5.643008235e+00 -3.037132902e+00 -1.554183217e+00 2.40 -5.796612457e+00 -3.386465122e+00 -1.992616751e+00 2.42 -5.932346791e+00 -3.710095409e+00 -2.401658962e+00 2.44 -6.051282498e+00 -4.009310307e+00 -2.782740818e+00 2.46 -6.154437780e+00 -4.285341001e+00 -3.137231743e+00 2.48 -6.242780149e+00 -4.539365473e+00 -3.466442094e+00 2.50 -6.317228696e+00 -4.772510595e+00 -3.771625555e+00 2.52 -6.378656272e+00 -4.985854134e+00 -4.053981426e+00 2.54 -6.427891565e+00 -5.180426698e+00 -4.314656833e+00 2.56 -6.465721105e+00 -5.357213597e+00 -4.554748839e+00 2.58 -6.492891169e+00 -5.517156647e+00 -4.775306489e+00 2.60 -6.510109620e+00 -5.661155900e+00 -4.977332757e+00 2.62 -6.518047657e+00 -5.790071317e+00 -5.161786430e+00 2.64 -6.517341283e+00 -5.904724371e+00 -5.329583912e+00 2.66 -6.508591410e+00 -6.005899600e+00 -5.481600960e+00 2.68 -6.492371734e+00 -6.094346098e+00 -5.618674349e+00 2.70 -6.469224351e+00 -6.170778944e+00 -5.741603470e+00 2.72 -6.439658986e+00 -6.235880592e+00 -5.851151877e+00 2.74 -6.404159744e+00 -6.290302195e+00 -5.948048754e+00 2.76 -6.363184428e+00 -6.334664886e+00 -6.032990342e+00 2.78 -6.317165770e+00 -6.369561011e+00 -6.106641298e+00 2.80 -6.266512614e+00 -6.395555312e+00 -6.169636007e+00 2.82 -6.211611051e+00 -6.413186068e+00 -6.222579837e+00 2.84 -6.152825685e+00 -6.422966191e+00 -6.266050350e+00 2.86 -6.090510593e+00 -6.425384281e+00 -6.300598462e+00 2.88 -6.025012684e+00 -6.420905638e+00 -6.326749553e+00 2.90 -5.956566706e+00 -6.409973242e+00 -6.345004543e+00 2.92 -5.885487907e+00 -6.393008684e+00 -6.355840914e+00 2.94 -5.812056910e+00 -6.370413073e+00 -6.359713702e+00 2.96 -5.736528282e+00 -6.342567901e+00 -6.357056439e+00 2.98 -5.659141269e+00 -6.309835873e+00 -6.348282069e+00 3.00 -5.580120549e+00 -6.272561711e+00 -6.333783816e+00 3.02 -5.499676951e+00 -6.231069777e+00 -6.313936025e+00 3.04 -5.418008145e+00 -6.185632578e+00 -6.289094965e+00 3.06 -5.335299298e+00 -6.136532727e+00 -6.259599605e+00 3.08 -5.251723699e+00 -6.084206089e+00 -6.225772353e+00 3.10 -5.167443361e+00 -6.028819010e+00 -6.187919768e+00 3.12 -5.082609587e+00 -5.970621413e+00 -6.146333245e+00 3.14 -4.997363521e+00 -5.909852037e+00 -6.101289667e+00 3.16 -4.911836664e+00 -5.846737002e+00 -6.053052039e+00 3.18 -4.826151374e+00 -5.781490366e+00 -6.001870091e+00 3.20 -4.740421333e+00 -5.714314658e+00 -5.947980851e+00 3.22 -4.654752006e+00 -5.645401393e+00 -5.891609212e+00 3.24 -4.569241066e+00 -5.574931561e+00 -5.832968454e+00 3.26 -4.483978805e+00 -5.503076099e+00 -5.772260764e+00 3.28 -4.399048527e+00 -5.429996343e+00 -5.709677721e+00 3.30 -4.314526918e+00 -5.355844465e+00 -5.645400773e+00 3.32 -4.230484401e+00 -5.280763886e+00 -5.579601681e+00 3.34 -4.146985478e+00 -5.204889674e+00 -5.512442958e+00 3.36 -4.064089044e+00 -5.128348930e+00 -5.444078280e+00 3.38 -3.981848700e+00 -5.051261153e+00 -5.374652888e+00 3.40 -3.900313040e+00 -4.973738591e+00 -5.304303967e+00 3.42 -3.819525932e+00 -4.895886578e+00 -5.233161012e+00 3.44 -3.739526776e+00 -4.817803858e+00 -5.161346180e+00 3.46 -3.660350761e+00 -4.739582892e+00 -5.088974625e+00 3.48 -3.582029099e+00 -4.661310154e+00 -5.016099245e+00 3.50 -3.504589250e+00 -4.583066416e+00 -4.941471126e+00 3.52 -3.428055142e+00 -4.504927019e+00 -4.862045788e+00 3.54 -3.352447370e+00 -4.426962132e+00 -4.783854198e+00 3.56 -3.277783391e+00 -4.349237003e+00 -4.710520390e+00 3.58 -3.204077710e+00 -4.271812191e+00 -4.637186687e+00 3.60 -3.131342049e+00 -4.194743801e+00 -4.563927271e+00 3.62 -3.059585518e+00 -4.118083698e+00 -4.490811581e+00 3.64 -2.988814767e+00 -4.041879714e+00 -4.417904543e+00 3.66 -2.919034136e+00 -3.966175849e+00 -4.345266787e+00 3.68 -2.850245798e+00 -3.891012464e+00 -4.272954853e+00 3.70 -2.782449885e+00 -3.816426456e+00 -4.201021389e+00 3.72 -2.715644624e+00 -3.742451438e+00 -4.129515342e+00 3.74 -2.649826448e+00 -3.669117902e+00 -4.058482143e+00 3.76 -2.584990115e+00 -3.596453381e+00 -3.987963875e+00 3.78 -2.521128816e+00 -3.524482596e+00 -3.917999445e+00 3.80 -2.458234273e+00 -3.453227605e+00 -3.848624741e+00 3.82 -2.396296843e+00 -3.382707940e+00 -3.779872786e+00 3.84 -2.335305609e+00 -3.312940740e+00 -3.711773883e+00 3.86 -2.275248470e+00 -3.243940875e+00 -3.644355755e+00 3.88 -2.216112230e+00 -3.175721071e+00 -3.577643676e+00 3.90 -2.157882683e+00 -3.108292022e+00 -3.511660605e+00 3.92 -2.100544693e+00 -3.041662505e+00 -3.446427301e+00 3.94 -2.044082282e+00 -2.975839480e+00 -3.381962443e+00 3.96 -1.988478707e+00 -2.910828200e+00 -3.318282741e+00 3.98 -1.933716546e+00 -2.846632301e+00 -3.255403043e+00 4.00 -1.879777784e+00 -2.783253901e+00 -3.193336436e+00 4.02 -1.827093646e+00 -2.720693690e+00 -3.132094341e+00 4.04 -1.782456579e+00 -2.658951017e+00 -3.071686611e+00 4.06 -1.718245612e+00 -2.598023977e+00 -3.012121614e+00 4.08 -1.533177702e+00 -2.537909492e+00 -2.953406320e+00 4.10 -1.496380024e+00 -2.478603397e+00 -2.895546383e+00 4.12 -1.466076961e+00 -2.420100514e+00 -2.838546214e+00 4.14 -1.436388040e+00 -2.362394738e+00 -2.782409059e+00 4.16 -1.407301863e+00 -2.305479113e+00 -2.727137066e+00 4.18 -1.378806985e+00 -2.249345912e+00 -2.672731350e+00 4.20 -1.350891945e+00 -2.193986721e+00 -2.619192062e+00 4.22 -1.323545273e+00 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-1.218400825e+00 4.94 -2.479109547e-01 -4.706325963e-01 -1.149702217e+00 4.96 -1.988444483e-01 -3.679509359e-01 -9.484874777e-01 4.98 -9.865459504e-02 -1.754976842e-01 -5.055026684e-01 5.00 -3.953083974e-23 -2.759392176e-22 -2.903412914e-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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