# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Borovikov-V-Mendelev-M-I-King-A-H--Cu-Zr # implementation = 2016--Borovikov-V--Cu-Zr--LAMMPS--ipr1 # composition = Cu3Zr # 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 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 3.170266296e+04 nan nan 1.14 2.834569870e+04 nan nan 1.16 2.521744996e+04 nan nan 1.18 2.229888242e+04 nan nan 1.20 1.957278913e+04 nan nan 1.22 1.702373330e+04 nan nan 1.24 1.463781463e+04 2.891147740e+04 nan 1.26 1.240240706e+04 2.600017113e+04 3.120004368e+04 1.28 1.030596933e+04 2.326895425e+04 2.822437575e+04 1.30 8.344507331e+03 2.070430712e+04 2.543066400e+04 1.32 6.695872441e+03 1.829391862e+04 2.280529546e+04 1.34 5.381445336e+03 1.602649637e+04 2.033587476e+04 1.36 4.331496957e+03 1.389171194e+04 1.801109710e+04 1.38 3.491262838e+03 1.188013853e+04 1.582053414e+04 1.40 2.817656850e+03 9.983126845e+03 1.375464059e+04 1.42 2.276707049e+03 8.206089156e+03 1.180466240e+04 1.44 1.841575994e+03 6.707102373e+03 9.962564424e+03 1.46 1.491023641e+03 5.489144147e+03 8.231868954e+03 1.48 1.208201105e+03 4.497917080e+03 6.764799519e+03 1.50 9.797108149e+02 3.689958587e+03 5.565909932e+03 1.52 7.948841968e+02 3.030387264e+03 4.584644424e+03 1.54 6.452043836e+02 2.491159418e+03 3.780295937e+03 1.56 5.238560594e+02 2.049696132e+03 3.120028665e+03 1.58 4.253748912e+02 1.687796808e+03 2.577305405e+03 1.60 3.453721040e+02 1.390763633e+03 2.130629972e+03 1.62 2.803182273e+02 1.146698141e+03 1.762561522e+03 1.64 2.273710821e+02 9.459424611e+02 1.458938697e+03 1.66 1.842375395e+02 7.806454986e+02 1.208249693e+03 1.68 1.490640774e+02 6.444159507e+02 1.001088609e+03 1.70 1.204549840e+02 5.320424040e+02 8.297638922e+02 1.72 9.722623253e+01 4.392700238e+02 6.879686204e+02 1.74 7.836246706e+01 3.626201327e+02 5.705250191e+02 1.76 6.303337126e+01 2.992441932e+02 4.731774418e+02 1.78 5.056749771e+01 2.468056833e+02 3.924245107e+02 1.80 4.042329380e+01 2.033844506e+02 3.253861472e+02 1.82 3.216354070e+01 1.674013892e+02 2.696930042e+02 1.84 2.543458274e+01 1.375849250e+02 2.233922415e+02 1.86 1.994899372e+01 1.129624239e+02 1.848705273e+02 1.88 1.547343817e+01 9.263218274e+01 1.527933324e+02 1.90 1.181892526e+01 7.584065365e+01 1.261298693e+02 1.92 8.832529885e+00 6.196799612e+01 1.040216805e+02 1.94 6.390479994e+00 5.050416277e+01 8.568563227e+01 1.96 4.392214550e+00 4.102908640e+01 7.047343296e+01 1.98 2.755682935e+00 3.319649190e+01 5.784824002e+01 2.00 1.414278128e+00 2.672132788e+01 4.736586493e+01 2.02 3.140640473e-01 2.137371862e+01 3.865936249e+01 2.04 -5.887032401e-01 1.695695088e+01 3.142551854e+01 2.06 -1.329354899e+00 1.330661343e+01 2.541391621e+01 2.08 -1.925842578e+00 1.028738613e+01 2.041780068e+01 2.10 -2.399594602e+00 7.788879534e+00 1.626609828e+01 2.12 -2.774569411e+00 5.723456762e+00 1.281913401e+01 2.14 -3.071175527e+00 4.017185171e+00 9.956615262e+00 2.16 -3.306644880e+00 2.606987638e+00 7.575246731e+00 2.18 -3.494585789e+00 1.441237278e+00 5.590231004e+00 2.20 -3.645593477e+00 4.775922043e-01 3.931884645e+00 2.22 -3.767659602e+00 -3.191590677e-01 2.542992721e+00 2.24 -3.866502968e+00 -9.786398539e-01 1.376651302e+00 2.26 -3.946324276e+00 -1.525874919e+00 3.944871678e-01 2.28 -4.010526262e+00 -1.981714715e+00 -4.348159094e-01 2.30 -4.061802618e+00 -2.363417668e+00 -1.136734724e+00 2.32 -4.102627912e+00 -2.680324396e+00 -1.724421175e+00 2.34 -4.135100951e+00 -2.940967194e+00 -2.209334541e+00 2.36 -4.160014240e+00 -3.157181959e+00 -2.608239923e+00 2.38 -4.177482776e+00 -3.338571788e+00 -2.935190035e+00 2.40 -4.187313248e+00 -3.492772291e+00 -3.201903720e+00 2.42 -4.189275897e+00 -3.625645138e+00 -3.418086974e+00 2.44 -4.183385071e+00 -3.741403868e+00 -3.591769672e+00 2.46 -4.169907503e+00 -3.842828971e+00 -3.729612042e+00 2.48 -4.149290476e+00 -3.931649473e+00 -3.837190033e+00 2.50 -4.122105654e+00 -4.008808722e+00 -3.919313349e+00 2.52 -4.089160569e+00 -4.075057173e+00 -3.980154688e+00 2.54 -4.051413665e+00 -4.131580846e+00 -4.023406954e+00 2.56 -4.009098396e+00 -4.179155229e+00 -4.052473390e+00 2.58 -3.961964966e+00 -4.217933494e+00 -4.070381406e+00 2.60 -3.910578392e+00 -4.247800575e+00 -4.079939555e+00 2.62 -3.856388849e+00 -4.268522390e+00 -4.084012503e+00 2.64 -3.801361839e+00 -4.279953641e+00 -4.084880869e+00 2.66 -3.747281271e+00 -4.282213705e+00 -4.084018758e+00 2.68 -3.695166256e+00 -4.275682158e+00 -4.082414141e+00 2.70 -3.645356910e+00 -4.260985858e+00 -4.080708604e+00 2.72 -3.597667221e+00 -4.238952246e+00 -4.079261846e+00 2.74 -3.551593124e+00 -4.210364318e+00 -4.078233943e+00 2.76 -3.506582541e+00 -4.175917559e+00 -4.077619258e+00 2.78 -3.462094349e+00 -4.136563704e+00 -4.077195667e+00 2.80 -3.417609972e+00 -4.093221837e+00 -4.076465151e+00 2.82 -3.372671228e+00 -4.046379852e+00 -4.074683393e+00 2.84 -3.326990959e+00 -3.996517091e+00 -4.070989956e+00 2.86 -3.280465170e+00 -3.944328550e+00 -4.064169259e+00 2.88 -3.233048813e+00 -3.890607605e+00 -4.052755817e+00 2.90 -3.184736495e+00 -3.836186285e+00 -4.035984527e+00 2.92 -3.135560035e+00 -3.781703974e+00 -4.013908417e+00 2.94 -3.085583506e+00 -3.727478122e+00 -3.987121465e+00 2.96 -3.034896004e+00 -3.673650296e+00 -3.956534962e+00 2.98 -2.983602671e+00 -3.620268865e+00 -3.922897416e+00 3.00 -2.931814704e+00 -3.567302026e+00 -3.886568728e+00 3.02 -2.879641608e+00 -3.514756354e+00 -3.847600068e+00 3.04 -2.827207956e+00 -3.462755535e+00 -3.805858327e+00 3.06 -2.774671973e+00 -3.411485012e+00 -3.761162930e+00 3.08 -2.722220939e+00 -3.361109990e+00 -3.713443626e+00 3.10 -2.670054646e+00 -3.311755621e+00 -3.662778233e+00 3.12 -2.618363145e+00 -3.263496964e+00 -3.609363159e+00 3.14 -2.567307720e+00 -3.216351505e+00 -3.553488283e+00 3.16 -2.517006353e+00 -3.170286438e+00 -3.495518127e+00 3.18 -2.467524643e+00 -3.125225879e+00 -3.435873043e+00 3.20 -2.418873224e+00 -3.081057432e+00 -3.375010477e+00 3.22 -2.371012821e+00 -3.037640931e+00 -3.313408960e+00 3.24 -2.323865177e+00 -2.994817426e+00 -3.251541609e+00 3.26 -2.277323881e+00 -2.952418062e+00 -3.189852078e+00 3.28 -2.231267491e+00 -2.910272549e+00 -3.128735497e+00 3.30 -2.185582366e+00 -2.868216827e+00 -3.068524736e+00 3.32 -2.140195656e+00 -2.826099756e+00 -3.009482656e+00 3.34 -2.095107720e+00 -2.783788930e+00 -2.951801036e+00 3.36 -2.050364509e+00 -2.741174554e+00 -2.895607019e+00 3.38 -2.006021011e+00 -2.698171115e+00 -2.840977949e+00 3.40 -1.962136900e+00 -2.654716752e+00 -2.787965596e+00 3.42 -1.918772985e+00 -2.610770130e+00 -2.736626532e+00 3.44 -1.875985717e+00 -2.566304587e+00 -2.687011737e+00 3.46 -1.833819453e+00 -2.521297379e+00 -2.639136296e+00 3.48 -1.792296890e+00 -2.475713174e+00 -2.592979869e+00 3.50 -1.751422184e+00 -2.429520519e+00 -2.548490334e+00 3.52 -1.711192152e+00 -2.382732454e+00 -2.505584760e+00 3.54 -1.671585403e+00 -2.335406281e+00 -2.464152398e+00 3.56 -1.632545013e+00 -2.287634629e+00 -2.424058855e+00 3.58 -1.593958318e+00 -2.239535962e+00 -2.385150834e+00 3.60 -1.555644519e+00 -2.191244710e+00 -2.347261270e+00 3.62 -1.517419096e+00 -2.142901210e+00 -2.310214683e+00 3.64 -1.479149229e+00 -2.094641690e+00 -2.273832611e+00 3.66 -1.440750995e+00 -2.046588557e+00 -2.237938949e+00 3.68 -1.402182845e+00 -1.998841284e+00 -2.202365064e+00 3.70 -1.363439463e+00 -1.951473883e+00 -2.166954547e+00 3.72 -1.324545794e+00 -1.904556543e+00 -2.131567470e+00 3.74 -1.285551521e+00 -1.858165192e+00 -2.096084031e+00 3.76 -1.246525987e+00 -1.812377922e+00 -2.060407466e+00 3.78 -1.207553447e+00 -1.767272701e+00 -2.024466134e+00 3.80 -1.168728644e+00 -1.722927176e+00 -1.988214659e+00 3.82 -1.130152719e+00 -1.679419787e+00 -1.951634105e+00 3.84 -1.091929725e+00 -1.636821896e+00 -1.914731552e+00 3.86 -1.054163584e+00 -1.595186509e+00 -1.877538687e+00 3.88 -1.016955198e+00 -1.554546081e+00 -1.840108692e+00 3.90 -9.803998940e-01 -1.514912883e+00 -1.802511673e+00 3.92 -9.445852389e-01 -1.476281074e+00 -1.764828546e+00 3.94 -9.095898262e-01 -1.438630635e+00 -1.727143322e+00 3.96 -8.754868837e-01 -1.401933427e+00 -1.689533699e+00 3.98 -8.423451585e-01 -1.366161411e+00 -1.652059710e+00 4.00 -8.102251863e-01 -1.331283416e+00 -1.614748706e+00 4.02 -7.791764516e-01 -1.297235248e+00 -1.577582548e+00 4.04 -7.492352782e-01 -1.263935472e+00 -1.540531274e+00 4.06 -7.204234383e-01 -1.231313750e+00 -1.503592352e+00 4.08 -6.927475499e-01 -1.199311601e+00 -1.466788097e+00 4.10 -6.661991927e-01 -1.167880537e+00 -1.430158967e+00 4.12 -6.407559491e-01 -1.136980464e+00 -1.393757114e+00 4.14 -6.163832231e-01 -1.106578324e+00 -1.357640313e+00 4.16 -5.930370584e-01 -1.076646960e+00 -1.321866322e+00 4.18 -5.706679391e-01 -1.047164522e+00 -1.286487790e+00 4.20 -5.492256292e-01 -1.018115965e+00 -1.251547804e+00 4.22 -5.286651509e-01 -9.894933947e-01 -1.217076198e+00 4.24 -5.089518036e-01 -9.612947298e-01 -1.183086748e+00 4.26 -4.900545445e-01 -9.335224573e-01 -1.149575700e+00 4.28 -4.719400285e-01 -9.061825752e-01 -1.116526576e+00 4.30 -4.545729162e-01 -8.792836968e-01 -1.083918034e+00 4.32 -4.379163924e-01 -8.528363028e-01 -1.051726784e+00 4.34 -4.219327253e-01 -8.268521248e-01 -1.019931044e+00 4.36 -4.065838161e-01 -8.013436337e-01 -9.885156331e-01 4.38 -3.918318521e-01 -7.763236381e-01 -9.574788525e-01 4.40 -3.776391306e-01 -7.518049744e-01 -9.268410555e-01 4.42 -3.639688709e-01 -7.278002075e-01 -8.966448240e-01 4.44 -3.507865345e-01 -7.043209680e-01 -8.669367138e-01 4.46 -3.380580217e-01 -6.813772317e-01 -8.377607682e-01 4.48 -3.257535514e-01 -6.589770954e-01 -8.091578386e-01 4.50 -3.138427834e-01 -6.371265894e-01 -7.811651177e-01 4.52 -3.023015621e-01 -6.158295478e-01 -7.538157438e-01 4.54 -2.911031738e-01 -5.950874043e-01 -7.271384233e-01 4.56 -2.802301461e-01 -5.748989959e-01 -7.011570545e-01 4.58 -2.696579241e-01 -5.552604953e-01 -6.758906184e-01 4.60 -2.593713005e-01 -5.361654107e-01 -6.513530997e-01 4.62 -2.493591047e-01 -5.176045626e-01 -6.275534862e-01 4.64 -2.395960874e-01 -4.995661961e-01 -6.044958562e-01 4.66 -2.300644770e-01 -4.820362246e-01 -5.821794975e-01 4.68 -2.207842830e-01 -4.649983136e-01 -5.605990750e-01 4.70 -2.115956933e-01 -4.484345435e-01 -5.397448511e-01 4.72 -2.023874570e-01 -4.323263708e-01 -5.196029580e-01 4.74 -1.936033484e-01 -4.166544556e-01 -5.001556826e-01 4.76 -1.855806076e-01 -4.014006985e-01 -4.813818283e-01 4.78 -1.783102331e-01 -3.865472687e-01 -4.632570507e-01 4.80 -1.713311411e-01 -3.720791602e-01 -4.457542626e-01 4.82 -1.642443781e-01 -3.579817476e-01 -4.288442786e-01 4.84 -1.564889502e-01 -3.442448282e-01 -4.124986242e-01 4.86 -1.477890235e-01 -3.308609679e-01 -3.966916948e-01 4.88 -1.382140819e-01 -3.178254383e-01 -3.814000880e-01 4.90 -1.280898521e-01 -3.051381919e-01 -3.666026274e-01 4.92 -1.176610381e-01 -2.927987153e-01 -3.522802539e-01 4.94 -1.071075207e-01 -2.808036607e-01 -3.384139731e-01 4.96 -9.652898807e-02 -2.691613825e-01 -3.249879205e-01 4.98 -8.610785477e-02 -2.578758067e-01 -3.119843867e-01 5.00 -7.607213409e-02 -2.468844408e-01 -2.993897018e-01 5.02 -6.656628432e-02 -2.362280773e-01 -2.871858929e-01 5.04 -5.767524927e-02 -2.259633384e-01 -2.753630022e-01 5.06 -4.944246850e-02 -2.161336450e-01 -2.638995714e-01 5.08 -4.188290141e-02 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-5.576402964e-02 -7.957932760e-02 5.46 5.400202717e-03 -4.824154861e-02 -6.782039388e-02 5.48 4.579142152e-03 -4.150562912e-02 -5.673754112e-02 5.50 3.569719370e-03 -3.553633341e-02 -4.651602483e-02 5.52 2.392933377e-03 -3.029063737e-02 -3.723853809e-02 5.54 1.070167086e-03 -2.571240524e-02 -2.891975417e-02 5.56 -3.769746558e-04 -2.173919375e-02 -2.153108449e-02 5.58 -1.926824387e-03 -1.830695188e-02 -1.501837049e-02 5.60 -3.557807981e-03 -1.535315852e-02 -9.314230949e-03 5.62 -5.248596433e-03 -1.281879440e-02 -4.346387476e-03 5.64 -6.978252658e-03 -1.064946721e-02 -4.302588193e-05 5.66 -8.726372488e-03 -8.795939120e-03 3.663978913e-03 5.68 -1.047321907e-02 -7.214246936e-03 6.837336375e-03 5.70 -1.219984994e-02 -5.865558895e-03 9.533628037e-03 5.72 -1.388823606e-02 -4.715873718e-03 1.180324890e-02 5.74 -1.552137232e-02 -3.735638059e-03 1.369074020e-02 5.76 -1.708337897e-02 -2.899335128e-03 1.523532783e-02 5.78 -1.855959356e-02 -2.185079593e-03 1.647153951e-02 5.80 -1.993665336e-02 -1.574240663e-03 1.742981787e-02 5.82 -2.120256788e-02 -1.051105711e-03 1.813707922e-02 5.84 -2.234678172e-02 -6.025901384e-04 1.861719051e-02 5.86 -2.336022787e-02 -2.179948027e-04 1.889135265e-02 5.88 -2.423537176e-02 1.111903173e-04 1.897838862e-02 5.90 -2.496624655e-02 3.914389206e-04 1.889494025e-02 5.92 -2.554848026e-02 6.273007832e-04 1.865558090e-02 5.94 -2.597931558e-02 8.214766914e-04 1.827285147e-02 5.96 -2.625762319e-02 9.748582173e-04 1.775722720e-02 5.98 -2.638390977e-02 1.086533754e-03 1.711702067e-02 6.00 -2.636032192e-02 1.153761196e-03 1.635822502e-02