# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Terentyev-D-Mastrikov-Y-A--W-Re # implementation = 2017--Bonny-G--W-Re--LAMMPS--ipr1 # composition = ReW3 # 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 2.730978256e+03 nan nan 0.88 2.439779759e+03 nan nan 0.90 2.182584824e+03 nan nan 0.92 1.954419846e+03 nan nan 0.94 1.751496146e+03 nan nan 0.96 1.570585752e+03 nan nan 0.98 1.408892293e+03 2.185804694e+03 2.499896884e+03 1.00 1.263716237e+03 1.975404638e+03 2.260586949e+03 1.02 1.132958173e+03 1.786861871e+03 2.047836334e+03 1.04 1.015021065e+03 1.617561859e+03 1.857383634e+03 1.06 9.085052545e+02 1.464896960e+03 1.685981082e+03 1.08 8.122399745e+02 1.326535549e+03 1.531233749e+03 1.10 7.254006181e+02 1.200703244e+03 1.391176986e+03 1.12 6.472382689e+02 1.086030671e+03 1.263888765e+03 1.14 5.770028835e+02 9.814289865e+02 1.147859303e+03 1.16 5.139326770e+02 8.860353890e+02 1.041910104e+03 1.18 4.573941889e+02 7.989421890e+02 9.451894970e+02 1.20 4.067683528e+02 7.194246465e+02 8.569959800e+02 1.22 3.613935799e+02 6.469486373e+02 7.763677828e+02 1.24 3.207035725e+02 5.810512597e+02 7.025662303e+02 1.26 2.841868559e+02 5.212871591e+02 6.350314896e+02 1.28 2.514261522e+02 4.671340036e+02 5.732276190e+02 1.30 2.221093420e+02 4.181078815e+02 5.167219539e+02 1.32 1.961056407e+02 3.738401730e+02 4.652213749e+02 1.34 1.731051533e+02 3.339293468e+02 4.183815330e+02 1.36 1.527177319e+02 2.979485935e+02 3.756929674e+02 1.38 1.346658295e+02 2.656836544e+02 3.367719527e+02 1.40 1.187942073e+02 2.369033403e+02 3.013641203e+02 1.42 1.050126507e+02 2.112095979e+02 2.692187621e+02 1.44 9.305501451e+01 1.882458731e+02 2.401051924e+02 1.46 8.258904408e+01 1.677671451e+02 2.138506449e+02 1.48 7.342653148e+01 1.495455278e+02 1.903388018e+02 1.50 6.540232846e+01 1.333649061e+02 1.693675527e+02 1.52 5.835840340e+01 1.189976626e+02 1.508097272e+02 1.54 5.217690790e+01 1.062427897e+02 1.345009823e+02 1.56 4.674557233e+01 9.492669313e+01 1.201196881e+02 1.58 4.194738657e+01 8.490168317e+01 1.073668157e+02 1.60 3.766939404e+01 7.606184383e+01 9.606202226e+01 1.62 3.382429532e+01 6.834480686e+01 8.605595030e+01 1.64 3.034851370e+01 6.163128574e+01 7.720673939e+01 1.66 2.723231473e+01 5.573422326e+01 6.938296883e+01 1.68 2.445710004e+01 5.051837608e+01 6.247413448e+01 1.70 2.198400359e+01 4.589037861e+01 5.637742007e+01 1.72 1.977491373e+01 4.176770666e+01 5.099568532e+01 1.74 1.779162611e+01 3.807166708e+01 4.622604158e+01 1.76 1.600168519e+01 3.474588832e+01 4.198581332e+01 1.78 1.437253173e+01 3.175050601e+01 3.821174128e+01 1.80 1.286931414e+01 2.904588740e+01 3.484781512e+01 1.82 1.146016076e+01 2.659328693e+01 3.183413435e+01 1.84 1.013240645e+01 2.434837234e+01 2.911448604e+01 1.86 8.881004762e+00 2.227892248e+01 2.666248441e+01 1.88 7.701197417e+00 2.036012656e+01 2.446036353e+01 1.90 6.585054070e+00 1.856799369e+01 2.246439573e+01 1.92 5.525291456e+00 1.688069821e+01 2.062553971e+01 1.94 4.512678160e+00 1.527535780e+01 1.891251178e+01 1.96 3.540182363e+00 1.373137160e+01 1.730200860e+01 1.98 2.604725536e+00 1.224176749e+01 1.577313402e+01 2.00 1.699694501e+00 1.080230056e+01 1.430690687e+01 2.02 8.191866566e-01 9.412955903e+00 1.289573430e+01 2.04 -3.650306155e-02 8.083129138e+00 1.154972325e+01 2.06 -8.718810169e-01 6.816281586e+00 1.027056578e+01 2.08 -1.688160801e+00 5.614248475e+00 9.049614965e+00 2.10 -2.483741223e+00 4.478590617e+00 7.883493726e+00 2.12 -3.247113972e+00 3.406861524e+00 6.770583840e+00 2.14 -3.951887774e+00 2.394154671e+00 5.707803104e+00 2.16 -4.573064165e+00 1.440523590e+00 4.691913515e+00 2.18 -5.113186907e+00 5.429016098e-01 3.719628246e+00 2.20 -5.594436561e+00 -3.006933998e-01 2.787684290e+00 2.22 -6.034675122e+00 -1.091135003e+00 1.895157427e+00 2.24 -6.434226664e+00 -1.829179908e+00 1.041284216e+00 2.26 -6.790496704e+00 -2.508841906e+00 2.268599520e-01 2.28 -7.102737798e+00 -3.122041174e+00 -5.456274674e-01 2.30 -7.370587874e+00 -3.665577641e+00 -1.274365203e+00 2.32 -7.594584721e+00 -4.150420152e+00 -1.959010391e+00 2.34 -7.777153302e+00 -4.591353994e+00 -2.599308424e+00 2.36 -7.920417361e+00 -4.999571886e+00 -3.195087654e+00 2.38 -8.027180055e+00 -5.379674769e+00 -3.746943606e+00 2.40 -8.103128254e+00 -5.733891352e+00 -4.256272646e+00 2.42 -8.156197498e+00 -6.063816419e+00 -4.724597819e+00 2.44 -8.193506011e+00 -6.371067702e+00 -5.155990531e+00 2.46 -8.219344105e+00 -6.657234361e+00 -5.558560649e+00 2.48 -8.234733975e+00 -6.923659709e+00 -5.936452691e+00 2.50 -8.239566882e+00 -7.172252448e+00 -6.291710307e+00 2.52 -8.233623357e+00 -7.405416117e+00 -6.625953592e+00 2.54 -8.217015404e+00 -7.624891316e+00 -6.939495309e+00 2.56 -8.191083233e+00 -7.832093971e+00 -7.232383996e+00 2.58 -8.157614127e+00 -8.027322351e+00 -7.504358580e+00 2.60 -8.116447087e+00 -8.203528547e+00 -7.746983406e+00 2.62 -8.066314239e+00 -8.350036524e+00 -7.947461950e+00 2.64 -8.005127218e+00 -8.456477223e+00 -8.093426985e+00 2.66 -7.931771446e+00 -8.521120832e+00 -8.185294720e+00 2.68 -7.847928500e+00 -8.552018579e+00 -8.237625755e+00 2.70 -7.755368671e+00 -8.559791442e+00 -8.267047177e+00 2.72 -7.654939759e+00 -8.552375567e+00 -8.285703039e+00 2.74 -7.546545572e+00 -8.531567832e+00 -8.297409997e+00 2.76 -7.430436366e+00 -8.497910564e+00 -8.304275385e+00 2.78 -7.306743071e+00 -8.451425310e+00 -8.307207289e+00 2.80 -7.175830993e+00 -8.392102903e+00 -8.307049781e+00 2.82 -7.038099528e+00 -8.319897559e+00 -8.304634547e+00 2.84 -6.893946552e+00 -8.235199758e+00 -8.300625409e+00 2.86 -6.743783606e+00 -8.140545312e+00 -8.294044011e+00 2.88 -6.588056156e+00 -8.037935973e+00 -8.282990712e+00 2.90 -6.427367157e+00 -7.928488118e+00 -8.266215263e+00 2.92 -6.263964822e+00 -7.813999452e+00 -8.242870380e+00 2.94 -6.100769127e+00 -7.696361865e+00 -8.212103955e+00 2.96 -5.938990655e+00 -7.577451605e+00 -8.173267786e+00 2.98 -5.779475533e+00 -7.459122959e+00 -8.126544858e+00 3.00 -5.622961489e+00 -7.342924472e+00 -8.072080367e+00 3.02 -5.470026840e+00 -7.229368943e+00 -8.009413997e+00 3.04 -5.321229949e+00 -7.117671906e+00 -7.938017876e+00 3.06 -5.177126248e+00 -7.006862743e+00 -7.857344978e+00 3.08 -5.038268055e+00 -6.895887632e+00 -7.766828693e+00 3.10 -4.905167710e+00 -6.783735689e+00 -7.666029881e+00 3.12 -4.777968537e+00 -6.669671122e+00 -7.554881904e+00 3.14 -4.656648194e+00 -6.553325385e+00 -7.434076649e+00 3.16 -4.541136798e+00 -6.434791601e+00 -7.305959976e+00 3.18 -4.431080848e+00 -6.314226805e+00 -7.172390188e+00 3.20 -4.326045999e+00 -6.191786845e+00 -7.034079167e+00 3.22 -4.225598384e+00 -6.067626259e+00 -6.891651451e+00 3.24 -4.129304744e+00 -5.941898157e+00 -6.745729679e+00 3.26 -4.036732334e+00 -5.814754081e+00 -6.596934312e+00 3.28 -3.947448825e+00 -5.686343538e+00 -6.445883351e+00 3.30 -3.861022194e+00 -5.556802155e+00 -6.293192043e+00 3.32 -3.777020606e+00 -5.426306180e+00 -6.139472559e+00 3.34 -3.695012291e+00 -5.295889772e+00 -5.985355051e+00 3.36 -3.614565406e+00 -5.167060510e+00 -5.831623883e+00 3.38 -3.535247881e+00 -5.040419577e+00 -5.679130099e+00 3.40 -3.456627260e+00 -4.916198764e+00 -5.528720571e+00 3.42 -3.378278269e+00 -4.794626839e+00 -5.381237240e+00 3.44 -3.299973914e+00 -4.675930859e+00 -5.237516667e+00 3.46 -3.221760016e+00 -4.560329023e+00 -5.098379171e+00 3.48 -3.143717006e+00 -4.447878287e+00 -4.964324864e+00 3.50 -3.065923855e+00 -4.338474094e+00 -4.835254295e+00 3.52 -2.988460695e+00 -4.232008976e+00 -4.710965468e+00 3.54 -2.911405969e+00 -4.128368967e+00 -4.591243035e+00 3.56 -2.834811695e+00 -4.027370425e+00 -4.475765586e+00 3.58 -2.758725045e+00 -3.928818954e+00 -4.364195051e+00 3.60 -2.683192334e+00 -3.832520573e+00 -4.256193488e+00 3.62 -2.608258785e+00 -3.738281782e+00 -4.151464082e+00 3.64 -2.533968272e+00 -3.645949516e+00 -4.049851416e+00 3.66 -2.460363024e+00 -3.555479079e+00 -3.951230548e+00 3.68 -2.387483305e+00 -3.466859919e+00 -3.855476580e+00 3.70 -2.315367057e+00 -3.380084734e+00 -3.762464647e+00 3.72 -2.244049500e+00 -3.295146408e+00 -3.672069879e+00 3.74 -2.173562691e+00 -3.212037962e+00 -3.584167377e+00 3.76 -2.103935096e+00 -3.130752498e+00 -3.498632174e+00 3.78 -2.035204305e+00 -3.051283132e+00 -3.415339196e+00 3.80 -1.967435602e+00 -2.973622923e+00 -3.334161168e+00 3.82 -1.900693567e+00 -2.897764795e+00 -3.254964495e+00 3.84 -1.835036666e+00 -2.823706177e+00 -3.177709733e+00 3.86 -1.770560081e+00 -2.751477257e+00 -3.102738709e+00 3.88 -1.707460071e+00 -2.681038264e+00 -3.030307251e+00 3.90 -1.645930150e+00 -2.612292219e+00 -2.960306202e+00 3.92 -1.586153758e+00 -2.545140572e+00 -2.892542878e+00 3.94 -1.528303412e+00 -2.479483928e+00 -2.826825081e+00 3.96 -1.472538977e+00 -2.415221866e+00 -2.762961127e+00 3.98 -1.419003234e+00 -2.352252755e+00 -2.700759852e+00 4.00 -1.367830212e+00 -2.290473540e+00 -2.640030642e+00 4.02 -1.319022080e+00 -2.229779505e+00 -2.580583418e+00 4.04 -1.272121618e+00 -2.170064001e+00 -2.522228688e+00 4.06 -1.227255788e+00 -2.111218152e+00 -2.464777535e+00 4.08 -1.185283904e+00 -2.053131849e+00 -2.408041649e+00 4.10 -1.145040184e+00 -1.995732604e+00 -2.351833347e+00 4.12 -1.103720359e+00 -1.938990991e+00 -2.295965588e+00 4.14 -1.060330261e+00 -1.882876285e+00 -2.240252006e+00 4.16 -1.015478574e+00 -1.827353443e+00 -2.184506928e+00 4.18 -9.712157247e-01 -1.772382419e+00 -2.128545572e+00 4.20 -9.287018310e-01 -1.717954263e+00 -2.072238998e+00 4.22 -8.883171349e-01 -1.664144318e+00 -2.015595206e+00 4.24 -8.500077059e-01 -1.611048942e+00 -1.958665980e+00 4.26 -8.134942205e-01 -1.558727740e+00 -1.901510010e+00 4.28 -7.784363905e-01 -1.507139185e+00 -1.844186850e+00 4.30 -7.444947978e-01 -1.456228921e+00 -1.786756843e+00 4.32 -7.112768519e-01 -1.405942756e+00 -1.729281378e+00 4.34 -6.786255530e-01 -1.356228762e+00 -1.671822743e+00 4.36 -6.453465143e-01 -1.307036663e+00 -1.614444220e+00 4.38 -6.116563542e-01 -1.258308905e+00 -1.557210195e+00 4.40 -5.792538680e-01 -1.210005411e+00 -1.500185945e+00 4.42 -5.496031643e-01 -1.162067763e+00 -1.443436460e+00 4.44 -5.227488452e-01 -1.114498665e+00 -1.387030598e+00 4.46 -4.939263806e-01 -1.067141840e+00 -1.331038107e+00 4.48 -4.602084475e-01 -1.019786179e+00 -1.275515076e+00 4.50 -4.203978036e-01 -9.739368799e-01 -1.220559572e+00 4.52 -3.744660124e-01 -9.312618934e-01 -1.165942744e+00 4.54 -3.241902909e-01 -8.899312115e-01 -1.112298986e+00 4.56 -2.736015080e-01 -8.455637720e-01 -1.060489081e+00 4.58 -2.254519223e-01 -7.964309351e-01 -1.010011337e+00 4.60 -1.813428221e-01 -7.426568354e-01 -9.589273844e-01 4.62 -1.420694404e-01 -6.870934328e-01 -9.065319862e-01 4.64 -1.078830473e-01 -6.331285815e-01 -8.530264730e-01 4.66 -7.868548172e-02 -5.825436533e-01 -7.999456187e-01 4.68 -5.416942702e-02 -5.359909090e-01 -7.487473141e-01 4.70 -3.391590923e-02 -4.935317381e-01 -7.000325787e-01 4.72 -1.746313356e-02 -4.550799791e-01 -6.541339428e-01 4.74 -4.361557696e-03 -4.201927316e-01 -6.110756674e-01 4.76 5.818325371e-03 -3.882066512e-01 -5.699040364e-01 4.78 1.348210557e-02 -3.595331981e-01 -5.316404731e-01 4.80 1.901001250e-02 -3.343970528e-01 -4.971862290e-01 4.82 2.276010682e-02 -3.128782727e-01 -4.670241020e-01 4.84 2.507361565e-02 -2.951867430e-01 -4.418027115e-01 4.86 2.628066583e-02 -2.795550710e-01 -4.190547990e-01 4.88 2.670527940e-02 -2.643363622e-01 -3.964727298e-01 4.90 2.665032040e-02 -2.484541898e-01 -3.726812849e-01 4.92 2.628405452e-02 -2.312295904e-01 -3.468443856e-01 4.94 2.566017780e-02 -2.124272121e-01 -3.186408181e-01 4.96 2.481156491e-02 -1.920050210e-01 -2.880075315e-01 4.98 2.377109060e-02 -1.703938972e-01 -2.555908458e-01 5.00 2.257162964e-02 -1.487240583e-01 -2.230860874e-01 5.02 2.124605680e-02 -1.278255713e-01 -1.917383569e-01 5.04 1.982724684e-02 -1.082476214e-01 -1.623714321e-01 5.06 1.834807453e-02 -9.032063711e-02 -1.354809557e-01 5.08 1.684141464e-02 -7.420754020e-02 -1.113113103e-01 5.10 1.533958027e-02 -5.994705947e-02 -8.992058920e-02 5.12 1.386268012e-02 -4.751846973e-02 -7.127770459e-02 5.14 1.241900233e-02 -3.686732128e-02 -5.530098192e-02 5.16 1.101635018e-02 -2.789609326e-02 -4.184413989e-02 5.18 9.662526951e-03 -2.047886623e-02 -3.071829935e-02 5.20 8.365335922e-03 -1.447322109e-02 -2.170983164e-02 5.22 7.132580373e-03 -9.728820758e-03 -1.459323114e-02 5.24 5.972063585e-03 -6.093331210e-03 -9.139996816e-03 5.26 4.891588837e-03 -3.416250896e-03 -5.124376344e-03 5.28 3.898959409e-03 -1.551136808e-03 -2.326705213e-03 5.30 3.001978582e-03 -3.566407299e-04 -5.349610948e-04 5.32 2.208449635e-03 3.032993325e-04 4.549489988e-04 5.34 1.526175848e-03 5.598297441e-04 8.397446162e-04 5.36 9.630736619e-04 5.401889051e-04 8.102833576e-04 5.38 5.277683012e-04 3.701598511e-04 5.552397766e-04 5.40 2.291588171e-04 1.737996830e-04 2.606995244e-04 5.42 6.864063638e-05 5.351805616e-05 8.027708424e-05 5.44 8.861591330e-06 7.442480562e-06 1.116372084e-05 5.46 1.351912695e-09 3.037542729e-09 4.556314093e-09 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 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