# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Zhang-Y-Ashcraft-R-Mendelev-M-I-et-al--Ni-Nb # implementation = 2016--Zhang-Y--Ni-Nb--LAMMPS--ipr1 # composition = Nb3Ni # 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 4.047564079e+04 nan nan 1.06 3.766738865e+04 nan nan 1.08 3.506491196e+04 nan nan 1.10 3.264972118e+04 nan nan 1.12 3.040535994e+04 nan nan 1.14 2.831710246e+04 nan nan 1.16 2.637169583e+04 3.724035391e+04 4.144314737e+04 1.18 2.455727158e+04 3.487526339e+04 3.886545949e+04 1.20 2.286312339e+04 3.266664417e+04 3.645821948e+04 1.22 2.127966859e+04 3.060197414e+04 3.420784033e+04 1.24 1.979823307e+04 2.866992562e+04 3.210202026e+04 1.26 1.841092256e+04 2.686010647e+04 3.012945005e+04 1.28 1.711042367e+04 2.516308781e+04 2.827982016e+04 1.30 1.589001167e+04 2.357028483e+04 2.654368768e+04 1.32 1.474357433e+04 2.207377036e+04 2.491242793e+04 1.34 1.366554457e+04 2.066626902e+04 2.337821722e+04 1.36 1.265083403e+04 1.934119105e+04 2.193394583e+04 1.38 1.169482877e+04 1.809262920e+04 2.057309319e+04 1.40 1.079333556e+04 1.691519416e+04 1.928976104e+04 1.42 9.942486261e+03 1.580393910e+04 1.807856528e+04 1.44 9.138728605e+03 1.475434197e+04 1.693453213e+04 1.46 8.378841390e+03 1.376225294e+04 1.585308230e+04 1.48 7.659894673e+03 1.282390542e+04 1.483002178e+04 1.50 6.979172121e+03 1.193579491e+04 1.386146600e+04 1.52 6.334162179e+03 1.109462424e+04 1.294379502e+04 1.54 5.722563637e+03 1.029730540e+04 1.207365723e+04 1.56 5.142274188e+03 9.540966023e+03 1.124797687e+04 1.58 4.591338624e+03 8.822962347e+03 1.046394049e+04 1.60 4.070684732e+03 8.140873312e+03 9.718929173e+03 1.62 3.606497515e+03 7.492453244e+03 9.010505738e+03 1.64 3.197631602e+03 6.875598157e+03 8.336430388e+03 1.66 2.835455691e+03 6.288347867e+03 7.694674146e+03 1.68 2.512856412e+03 5.728885762e+03 7.083407404e+03 1.70 2.223933578e+03 5.195533970e+03 6.500970899e+03 1.72 1.963777937e+03 4.686759302e+03 5.945796899e+03 1.74 1.728298966e+03 4.201404165e+03 5.416398927e+03 1.76 1.514083787e+03 3.758408787e+03 4.911372460e+03 1.78 1.318279473e+03 3.364819150e+03 4.429387474e+03 1.80 1.138495295e+03 3.013521402e+03 3.975796774e+03 1.82 9.727153711e+02 2.698520050e+03 3.570477217e+03 1.84 8.192275166e+02 2.414759750e+03 3.208501003e+03 1.86 6.765727697e+02 2.157969629e+03 2.883717223e+03 1.88 5.509815044e+02 1.924533679e+03 2.590944737e+03 1.90 4.478030824e+02 1.711385960e+03 2.325817057e+03 1.92 3.631152908e+02 1.515923081e+03 2.084652404e+03 1.94 2.936661519e+02 1.335931403e+03 1.864338393e+03 1.96 2.367760990e+02 1.169526395e+03 1.662235687e+03 1.98 1.902347705e+02 1.015101964e+03 1.476102180e+03 2.00 1.522158781e+02 8.712892726e+02 1.304030884e+03 2.02 1.212097731e+02 7.369256190e+02 1.144397711e+03 2.04 9.596839487e+01 6.127103761e+02 9.958105227e+02 2.06 7.546021706e+01 5.072590475e+02 8.570666596e+02 2.08 5.883337982e+01 4.191925163e+02 7.271244947e+02 2.10 4.538495127e+01 3.456917513e+02 6.072263698e+02 2.12 3.453534955e+01 2.843974418e+02 5.054132359e+02 2.14 2.580713773e+01 2.333316820e+02 4.199439648e+02 2.16 1.880731626e+01 1.908326866e+02 3.482344266e+02 2.18 1.321273306e+01 1.555051773e+02 2.881093774e+02 2.20 8.758158679e+00 1.261779208e+02 2.377374611e+02 2.22 5.226097983e+00 1.018680815e+02 1.955765787e+02 2.24 2.438245955e+00 8.175111938e+01 1.603279004e+02 2.26 2.487290744e-01 6.513537661e+01 1.308971725e+02 2.28 -1.461465857e+00 5.144072688e+01 1.063619984e+02 2.30 -2.789076602e+00 4.018065606e+01 8.594371392e+01 2.32 -3.810888215e+00 3.095144461e+01 6.898977548e+01 2.34 -4.589128500e+00 2.341390317e+01 5.494713441e+01 2.36 -5.175414911e+00 1.727929415e+01 4.334229182e+01 2.38 -5.611168179e+00 1.230531013e+01 3.377565756e+01 2.40 -5.929518874e+00 8.288811032e+00 2.591033798e+01 2.42 -6.156884981e+00 5.059652506e+00 1.946263204e+01 2.44 -6.314263797e+00 2.475509374e+00 1.419392523e+01 2.46 -6.418280330e+00 4.176680657e-01 9.903783776e+00 2.48 -6.482041430e+00 -1.212551469e+00 6.424052439e+00 2.50 -6.515831915e+00 -2.496877529e+00 3.613811198e+00 2.52 -6.527666922e+00 -3.502724772e+00 1.355141325e+00 2.54 -6.523720271e+00 -4.285482364e+00 -4.504561695e-01 2.56 -6.508659437e+00 -4.890465875e+00 -1.885099652e+00 2.58 -6.485927009e+00 -5.354549370e+00 -3.017122173e+00 2.60 -6.458012175e+00 -5.707565059e+00 -3.903313774e+00 2.62 -6.426668441e+00 -5.973463121e+00 -4.590760707e+00 2.64 -6.393048678e+00 -6.171316123e+00 -5.118381974e+00 2.66 -6.357796998e+00 -6.316261177e+00 -5.518284335e+00 2.68 -6.321216508e+00 -6.420209837e+00 -5.816890541e+00 2.70 -6.283425598e+00 -6.492440031e+00 -6.035875260e+00 2.72 -6.244322897e+00 -6.540160191e+00 -6.192947249e+00 2.74 -6.203674583e+00 -6.568939720e+00 -6.302494981e+00 2.76 -6.161181472e+00 -6.583025618e+00 -6.376123322e+00 2.78 -6.116487559e+00 -6.585608804e+00 -6.423104948e+00 2.80 -6.069190566e+00 -6.579056981e+00 -6.450758581e+00 2.82 -6.018929551e+00 -6.565090581e+00 -6.464763838e+00 2.84 -5.965431660e+00 -6.544917498e+00 -6.469421612e+00 2.86 -5.908514459e+00 -6.519334115e+00 -6.467871969e+00 2.88 -5.848091924e+00 -6.488804932e+00 -6.462277874e+00 2.90 -5.784218883e+00 -6.453585240e+00 -6.453978488e+00 2.92 -5.717103976e+00 -6.413899440e+00 -6.443659708e+00 2.94 -5.647081017e+00 -6.370069257e+00 -6.431552923e+00 2.96 -5.574578152e+00 -6.322519873e+00 -6.417544847e+00 2.98 -5.500085814e+00 -6.271748598e+00 -6.401283111e+00 3.00 -5.424066525e+00 -6.218287498e+00 -6.382334803e+00 3.02 -5.346845192e+00 -6.162655250e+00 -6.360358744e+00 3.04 -5.268614622e+00 -6.105324353e+00 -6.335139711e+00 3.06 -5.189473435e+00 -6.046706297e+00 -6.306571072e+00 3.08 -5.109511056e+00 -5.987141111e+00 -6.274628958e+00 3.10 -5.028912694e+00 -5.926886494e+00 -6.239326884e+00 3.12 -4.947950402e+00 -5.866107780e+00 -6.200671889e+00 3.14 -4.866956852e+00 -5.804886424e+00 -6.158682404e+00 3.16 -4.786295769e+00 -5.743279468e+00 -6.113410283e+00 3.18 -4.706300107e+00 -5.681377754e+00 -6.064941096e+00 3.20 -4.627242727e+00 -5.619302790e+00 -6.013390345e+00 3.22 -4.549339363e+00 -5.557196321e+00 -5.958907415e+00 3.24 -4.472750717e+00 -5.495209651e+00 -5.901697487e+00 3.26 -4.397582575e+00 -5.433483467e+00 -5.842011910e+00 3.28 -4.323893316e+00 -5.372061696e+00 -5.780122675e+00 3.30 -4.251697591e+00 -5.310832648e+00 -5.716294525e+00 3.32 -4.180965491e+00 -5.249540134e+00 -5.650760034e+00 3.34 -4.111636292e+00 -5.187838537e+00 -5.583739317e+00 3.36 -4.043634739e+00 -5.125406131e+00 -5.515422580e+00 3.38 -3.976873546e+00 -5.062038179e+00 -5.445948328e+00 3.40 -3.911255350e+00 -4.997644702e+00 -5.375412162e+00 3.42 -3.846674774e+00 -4.932233338e+00 -5.303875468e+00 3.44 -3.783020062e+00 -4.865889238e+00 -5.231407330e+00 3.46 -3.720174060e+00 -4.798725882e+00 -5.158146938e+00 3.48 -3.658014875e+00 -4.730851889e+00 -5.084297626e+00 3.50 -3.596419483e+00 -4.662373768e+00 -5.010107516e+00 3.52 -3.535269699e+00 -4.593398972e+00 -4.935850722e+00 3.54 -3.474455982e+00 -4.524036830e+00 -4.861798507e+00 3.56 -3.413880496e+00 -4.454401548e+00 -4.788180440e+00 3.58 -3.353459757e+00 -4.384614454e+00 -4.715177213e+00 3.60 -3.293126706e+00 -4.314798362e+00 -4.642921961e+00 3.62 -3.232832099e+00 -4.245069451e+00 -4.571502252e+00 3.64 -3.172545035e+00 -4.175534110e+00 -4.500967450e+00 3.66 -3.112252492e+00 -4.106292338e+00 -4.431344798e+00 3.68 -3.051957697e+00 -4.037436618e+00 -4.362647627e+00 3.70 -2.991677185e+00 -3.969050028e+00 -4.294877673e+00 3.72 -2.931437462e+00 -3.901206378e+00 -4.228027105e+00 3.74 -2.871273910e+00 -3.833970572e+00 -4.162080590e+00 3.76 -2.811230061e+00 -3.767398437e+00 -4.097017336e+00 3.78 -2.751356420e+00 -3.701536687e+00 -4.032813075e+00 3.80 -2.691709037e+00 -3.636423062e+00 -3.969441903e+00 3.82 -2.632347818e+00 -3.572086608e+00 -3.906877931e+00 3.84 -2.573334632e+00 -3.508548113e+00 -3.845096678e+00 3.86 -2.514732523e+00 -3.445820655e+00 -3.784076123e+00 3.88 -2.456607045e+00 -3.383910276e+00 -3.723797341e+00 3.90 -2.399025862e+00 -3.322816745e+00 -3.664244654e+00 3.92 -2.342057661e+00 -3.262534404e+00 -3.605405189e+00 3.94 -2.285770987e+00 -3.203053071e+00 -3.547267774e+00 3.96 -2.230233049e+00 -3.144358976e+00 -3.489821058e+00 3.98 -2.175508491e+00 -3.086435722e+00 -3.433050766e+00 4.00 -2.121658147e+00 -3.029265225e+00 -3.376936189e+00 4.02 -2.068737808e+00 -2.972828627e+00 -3.321450046e+00 4.04 -2.016796997e+00 -2.917107145e+00 -3.266562695e+00 4.06 -1.965877799e+00 -2.862082823e+00 -3.212243260e+00 4.08 -1.916013734e+00 -2.807739169e+00 -3.158460000e+00 4.10 -1.867228730e+00 -2.754061635e+00 -3.105180672e+00 4.12 -1.819536186e+00 -2.701037909e+00 -3.052372870e+00 4.14 -1.772938174e+00 -2.648657984e+00 -3.000004336e+00 4.16 -1.727424790e+00 -2.596913972e+00 -2.948043242e+00 4.18 -1.682973883e+00 -2.545799617e+00 -2.896458428e+00 4.20 -1.639554921e+00 -2.495309470e+00 -2.845219603e+00 4.22 -1.597135589e+00 -2.445437688e+00 -2.794297486e+00 4.24 -1.555683150e+00 -2.396176436e+00 -2.743663892e+00 4.26 -1.515164691e+00 -2.347514431e+00 -2.693291761e+00 4.28 -1.475547250e+00 -2.299436508e+00 -2.643155322e+00 4.30 -1.436797839e+00 -2.251923227e+00 -2.593230474e+00 4.32 -1.398883368e+00 -2.204950379e+00 -2.543495083e+00 4.34 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-1.672787402e+00 4.70 -7.890957618e-01 -1.382757056e+00 -1.626480042e+00 4.72 -7.609178384e-01 -1.342818821e+00 -1.580583242e+00 4.74 -7.330992915e-01 -1.303328526e+00 -1.535140063e+00 4.76 -7.056555763e-01 -1.264316715e+00 -1.490194651e+00 4.78 -6.786041420e-01 -1.225814311e+00 -1.445791642e+00 4.80 -6.519637661e-01 -1.187852024e+00 -1.401975485e+00 4.82 -6.257539158e-01 -1.150459760e+00 -1.358789684e+00 4.84 -5.999998171e-01 -1.113666005e+00 -1.316275970e+00 4.86 -5.747177617e-01 -1.077497219e+00 -1.274473371e+00 4.88 -5.498846096e-01 -1.041977216e+00 -1.233417211e+00 4.90 -5.255076010e-01 -1.007126561e+00 -1.193138023e+00 4.92 -5.021082281e-01 -9.729619617e-01 -1.153660643e+00 4.94 -4.799359080e-01 -9.394956936e-01 -1.115003511e+00 4.96 -4.579285761e-01 -9.067350280e-01 -1.077177944e+00 4.98 -4.354312166e-01 -8.746816943e-01 -1.040187400e+00 5.00 -4.123929645e-01 -8.433313917e-01 -1.004026791e+00 5.02 -3.893039593e-01 -8.126735688e-01 -9.686821730e-01 5.04 -3.670086450e-01 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-1.350606914e-01 -3.418943414e-01 -4.235081116e-01 5.42 -1.230946904e-01 -3.223240448e-01 -4.004161793e-01 5.44 -1.105489999e-01 -3.032568920e-01 -3.778582260e-01 5.46 -9.813465855e-02 -2.852729431e-01 -3.557437061e-01 5.48 -8.631350809e-02 -2.685881433e-01 -3.341775497e-01 5.50 -7.536190122e-02 -2.531908073e-01 -3.132434504e-01 5.52 -6.542386801e-02 -2.375560789e-01 -2.934424915e-01 5.54 -5.655157518e-02 -2.199590066e-01 -2.753476013e-01 5.56 -4.873563417e-02 -1.996740417e-01 -2.586280612e-01 5.58 -4.192738890e-02 -1.772020939e-01 -2.399770131e-01 5.60 -3.605494389e-02 -1.540016673e-01 -2.178442409e-01 5.62 -3.103437263e-02 -1.317520813e-01 -1.926987574e-01 5.64 -2.677727135e-02 -1.115225710e-01 -1.663451131e-01 5.66 -2.319563010e-02 -9.376373879e-02 -1.413270484e-01 5.68 -2.020495188e-02 -7.855304776e-02 -1.189605506e-01 5.70 -1.772608117e-02 -6.575844457e-02 -9.970875150e-02 5.72 -1.568607052e-02 -5.514350252e-02 -8.355603754e-02 5.74 -1.401844928e-02 -4.643194594e-02 -7.024378486e-02 5.76 -1.266313472e-02 -3.934483401e-02 -5.941197289e-02 5.78 -1.156615295e-02 -3.362004857e-02 -5.067893318e-02 5.80 -1.067928317e-02 -2.902090088e-02 -4.368214037e-02 5.82 -9.959697331e-03 -2.533851360e-02 -3.809581437e-02 5.84 -9.369637111e-03 -2.239102785e-02 -3.363578209e-02 5.86 -8.876148469e-03 -2.002152311e-02 -3.005819182e-02 5.88 -8.450879444e-03 -1.809572701e-02 -2.715597399e-02 5.90 -8.069937584e-03 -1.650005126e-02 -2.475513134e-02 5.92 -7.713798044e-03 -1.514014998e-02 -2.271179203e-02 5.94 -7.367251013e-03 -1.394000125e-02 -2.091028375e-02 5.96 -7.019376704e-03 -1.284141601e-02 -1.926213524e-02 5.98 -6.663537058e-03 -1.180384500e-02 -1.770576751e-02 6.00 -6.297375077e-03 -1.080441076e-02 -1.620661614e-02