# 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 = Re3W # 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 3.035210933e+03 nan nan 0.88 2.718612108e+03 nan nan 0.90 2.438275984e+03 nan nan 0.92 2.189158372e+03 nan nan 0.94 1.967113537e+03 nan nan 0.96 1.768549398e+03 nan nan 0.98 1.590429596e+03 2.442718173e+03 2.787801831e+03 1.00 1.430324163e+03 2.213185373e+03 2.527509486e+03 1.02 1.286104527e+03 2.007286242e+03 2.294864132e+03 1.04 1.156003300e+03 1.821825995e+03 2.085940606e+03 1.06 1.038542744e+03 1.654026908e+03 1.897510122e+03 1.08 9.324526380e+02 1.501495888e+03 1.727066282e+03 1.10 8.366577850e+02 1.362531339e+03 1.572500815e+03 1.12 7.501778902e+02 1.235783343e+03 1.432007373e+03 1.14 6.720141200e+02 1.120085296e+03 1.304090442e+03 1.16 6.013892203e+02 1.014426664e+03 1.187431051e+03 1.18 5.376152637e+02 9.179121262e+02 1.080730588e+03 1.20 4.800301502e+02 8.297851734e+02 9.829955961e+02 1.22 4.280744005e+02 7.493677253e+02 8.933984503e+02 1.24 3.812443417e+02 6.760457596e+02 8.112019079e+02 1.26 3.390780393e+02 6.092900898e+02 7.357988489e+02 1.28 3.012799101e+02 5.485863110e+02 6.666618043e+02 1.30 2.676791092e+02 4.934588996e+02 6.033048467e+02 1.32 2.378904558e+02 4.434667176e+02 5.453055353e+02 1.34 2.115343864e+02 3.981738971e+02 4.922811484e+02 1.36 1.882324841e+02 3.571569331e+02 4.438290677e+02 1.38 1.676425910e+02 3.200580783e+02 3.995962416e+02 1.40 1.494644301e+02 2.867908711e+02 3.592715915e+02 1.42 1.334212950e+02 2.570384008e+02 3.225643476e+02 1.44 1.192580158e+02 2.304534759e+02 2.894122559e+02 1.46 1.067379583e+02 2.067301778e+02 2.597128054e+02 1.48 9.565330935e+01 1.855890795e+02 2.331511093e+02 1.50 8.581882503e+01 1.667700745e+02 2.094237482e+02 1.52 7.708686087e+01 1.500249706e+02 1.882462068e+02 1.54 6.934321676e+01 1.351314489e+02 1.693555092e+02 1.56 6.246303846e+01 1.218853906e+02 1.524962544e+02 1.58 5.633144211e+01 1.101022452e+02 1.374306432e+02 1.60 5.085581405e+01 9.962773090e+01 1.239681057e+02 1.62 4.595569384e+01 9.033817227e+01 1.119443914e+02 1.64 4.155893013e+01 8.209732077e+01 1.012078980e+02 1.66 3.760089417e+01 7.475411911e+01 9.162187060e+01 1.68 3.402737889e+01 6.818077466e+01 8.306465583e+01 1.70 3.078925979e+01 6.227399013e+01 7.542648606e+01 1.72 2.784068114e+01 5.694311559e+01 6.860736878e+01 1.74 2.513896921e+01 5.210968294e+01 6.251055994e+01 1.76 2.264859306e+01 4.770031300e+01 5.704866378e+01 1.78 2.034273616e+01 4.366272287e+01 5.214603873e+01 1.80 1.819763187e+01 3.995289732e+01 4.773475973e+01 1.82 1.618472448e+01 3.653148813e+01 4.375305811e+01 1.84 1.429240090e+01 3.336648574e+01 4.014922900e+01 1.86 1.251327111e+01 3.043287797e+01 3.688359963e+01 1.88 1.084014933e+01 2.770948143e+01 3.391824970e+01 1.90 9.266378723e+00 2.517782227e+01 3.120685925e+01 1.92 7.785569931e+00 2.282130963e+01 2.870672850e+01 1.94 6.391094402e+00 2.062146431e+01 2.638408102e+01 1.96 5.078437451e+00 1.856097638e+01 2.421185759e+01 1.98 3.844962288e+00 1.662628851e+01 2.216635758e+01 2.00 2.688276122e+00 1.480467772e+01 2.022598690e+01 2.02 1.606392102e+00 1.308234698e+01 1.836927433e+01 2.04 5.983291226e-01 1.144937150e+01 1.658352147e+01 2.06 -3.370859825e-01 9.903162562e+00 1.486836053e+01 2.08 -1.201651295e+00 8.440983568e+00 1.322350878e+01 2.10 -1.997295643e+00 7.060043047e+00 1.164934818e+01 2.12 -2.726372841e+00 5.757494810e+00 1.014592404e+01 2.14 -3.391755111e+00 4.530632582e+00 8.713377913e+00 2.16 -3.996764925e+00 3.377364919e+00 7.352015596e+00 2.18 -4.544861113e+00 2.295710712e+00 6.062142383e+00 2.20 -5.039536725e+00 1.283833385e+00 4.844082288e+00 2.22 -5.484239867e+00 3.398608570e-01 3.697618209e+00 2.24 -5.881505785e+00 -5.385132534e-01 2.620247630e+00 2.26 -6.233229052e+00 -1.353677152e+00 1.609082520e+00 2.28 -6.541408414e+00 -2.107990881e+00 6.617206687e-01 2.30 -6.807990876e+00 -2.803701811e+00 -2.242565275e-01 2.32 -7.034841985e+00 -3.443673333e+00 -1.051126196e+00 2.34 -7.223740325e+00 -4.032319418e+00 -1.820544502e+00 2.36 -7.376285009e+00 -4.573910781e+00 -2.534056876e+00 2.38 -7.494140039e+00 -5.070966196e+00 -3.193460431e+00 2.40 -7.581241312e+00 -5.524896591e+00 -3.800815295e+00 2.42 -7.643748636e+00 -5.936851405e+00 -4.358222070e+00 2.44 -7.686460789e+00 -6.307971630e+00 -4.867836533e+00 2.46 -7.711251788e+00 -6.639378093e+00 -5.331998065e+00 2.48 -7.719314186e+00 -6.932216559e+00 -5.752556117e+00 2.50 -7.711669804e+00 -7.187723182e+00 -6.131129671e+00 2.52 -7.689306237e+00 -7.407169497e+00 -6.469369162e+00 2.54 -7.653172660e+00 -7.591900845e+00 -6.768981625e+00 2.56 -7.604195620e+00 -7.743232988e+00 -7.031537709e+00 2.58 -7.543389078e+00 -7.862569461e+00 -7.258780895e+00 2.60 -7.471794729e+00 -7.951812125e+00 -7.452528553e+00 2.62 -7.390421170e+00 -8.012974083e+00 -7.614550242e+00 2.64 -7.300281248e+00 -8.048028050e+00 -7.746568758e+00 2.66 -7.202603145e+00 -8.058954049e+00 -7.850332090e+00 2.68 -7.098425746e+00 -8.048791615e+00 -7.929156107e+00 2.70 -6.988229174e+00 -8.021726989e+00 -7.987923307e+00 2.72 -6.872425792e+00 -7.981477472e+00 -8.031020554e+00 2.74 -6.751614386e+00 -7.929726538e+00 -8.060464966e+00 2.76 -6.626345105e+00 -7.867607374e+00 -8.077128653e+00 2.78 -6.497188304e+00 -7.796206354e+00 -8.081386739e+00 2.80 -6.364957500e+00 -7.716585315e+00 -8.073566670e+00 2.82 -6.230490562e+00 -7.629782573e+00 -8.053969091e+00 2.84 -6.094590991e+00 -7.536716410e+00 -8.022870429e+00 2.86 -5.957782436e+00 -7.438054467e+00 -7.980636439e+00 2.88 -5.820418168e+00 -7.334365872e+00 -7.927794321e+00 2.90 -5.682839584e+00 -7.226201956e+00 -7.864869175e+00 2.92 -5.545378046e+00 -7.114268288e+00 -7.792368028e+00 2.94 -5.408339717e+00 -6.999292680e+00 -7.710780194e+00 2.96 -5.272010795e+00 -6.881990488e+00 -7.620578553e+00 2.98 -5.136779134e+00 -6.763064733e+00 -7.522273153e+00 3.00 -5.003052379e+00 -6.643191491e+00 -7.416439535e+00 3.02 -4.871234676e+00 -6.522703047e+00 -7.303643490e+00 3.04 -4.741726783e+00 -6.401503851e+00 -7.184434359e+00 3.06 -4.614930158e+00 -6.279485768e+00 -7.059345156e+00 3.08 -4.491247247e+00 -6.156533596e+00 -6.928893624e+00 3.10 -4.371036137e+00 -6.032600685e+00 -6.793691384e+00 3.12 -4.254243800e+00 -5.907787415e+00 -6.654537775e+00 3.14 -4.140760394e+00 -5.782278447e+00 -6.512259687e+00 3.16 -4.030803114e+00 -5.656398857e+00 -6.367679526e+00 3.18 -3.924513150e+00 -5.530491080e+00 -6.221587544e+00 3.20 -3.821839806e+00 -5.404893252e+00 -6.074737256e+00 3.22 -3.722717415e+00 -5.279939203e+00 -5.927877462e+00 3.24 -3.627079715e+00 -5.155958447e+00 -5.781754608e+00 3.26 -3.534858637e+00 -5.033272855e+00 -5.637107832e+00 3.28 -3.445937544e+00 -4.912071721e+00 -5.494481764e+00 3.30 -3.360136899e+00 -4.792369784e+00 -5.354169057e+00 3.32 -3.277272525e+00 -4.674205224e+00 -5.216443260e+00 3.34 -3.197159800e+00 -4.557963197e+00 -5.081582600e+00 3.36 -3.119613697e+00 -4.444240253e+00 -4.949915474e+00 3.38 -3.044448810e+00 -4.333344030e+00 -4.821791352e+00 3.40 -2.971479388e+00 -4.225452596e+00 -4.697557246e+00 3.42 -2.900519369e+00 -4.120742359e+00 -4.577557540e+00 3.44 -2.831401995e+00 -4.019388596e+00 -4.462133933e+00 3.46 -2.764053872e+00 -3.921558525e+00 -4.351614993e+00 3.48 -2.698429321e+00 -3.827259156e+00 -4.246063712e+00 3.50 -2.634482483e+00 -3.736337281e+00 -4.145208689e+00 3.52 -2.572167347e+00 -3.648632633e+00 -4.048762234e+00 3.54 -2.511437780e+00 -3.563988204e+00 -3.956441833e+00 3.56 -2.452247528e+00 -3.482247533e+00 -3.867965084e+00 3.58 -2.394540214e+00 -3.403253725e+00 -3.783048415e+00 3.60 -2.338234786e+00 -3.326849464e+00 -3.701407074e+00 3.62 -2.283246489e+00 -3.252877026e+00 -3.622768789e+00 3.64 -2.229490598e+00 -3.181178297e+00 -3.546907178e+00 3.66 -2.176882445e+00 -3.111601514e+00 -3.473604760e+00 3.68 -2.125337442e+00 -3.044012637e+00 -3.402642797e+00 3.70 -2.074771111e+00 -2.978280261e+00 -3.333801257e+00 3.72 -2.025099098e+00 -2.914272620e+00 -3.266858787e+00 3.74 -1.976237193e+00 -2.851857590e+00 -3.201592666e+00 3.76 -1.928101382e+00 -2.790902694e+00 -3.137778761e+00 3.78 -1.880621168e+00 -2.731274959e+00 -3.075191470e+00 3.80 -1.833758591e+00 -2.672834606e+00 -3.013602979e+00 3.82 -1.787482690e+00 -2.615438015e+00 -2.952789882e+00 3.84 -1.741777505e+00 -2.558984948e+00 -2.892622745e+00 3.86 -1.696633847e+00 -2.503433786e+00 -2.833169477e+00 3.88 -1.652042685e+00 -2.448763862e+00 -2.774533997e+00 3.90 -1.607994951e+00 -2.394954332e+00 -2.716724484e+00 3.92 -1.564481603e+00 -2.341983992e+00 -2.659720880e+00 3.94 -1.521493438e+00 -2.289831271e+00 -2.603502988e+00 3.96 -1.479020987e+00 -2.238474220e+00 -2.548050485e+00 3.98 -1.437054398e+00 -2.187890495e+00 -2.493342930e+00 4.00 -1.395583282e+00 -2.138057348e+00 -2.439359779e+00 4.02 -1.354598730e+00 -2.088951599e+00 -2.386080394e+00 4.04 -1.314121212e+00 -2.040549619e+00 -2.333484047e+00 4.06 -1.274191296e+00 -1.992827301e+00 -2.281549941e+00 4.08 -1.234848359e+00 -1.945760030e+00 -2.230257210e+00 4.10 -1.196129741e+00 -1.899322647e+00 -2.179584931e+00 4.12 -1.158070588e+00 -1.853489403e+00 -2.129512140e+00 4.14 -1.120702743e+00 -1.808233923e+00 -2.080017832e+00 4.16 -1.084054189e+00 -1.763529138e+00 -2.031080975e+00 4.18 -1.048150280e+00 -1.719347210e+00 -1.982680520e+00 4.20 -1.013009599e+00 -1.675659512e+00 -1.934795405e+00 4.22 -9.786475907e-01 -1.632440467e+00 -1.887410601e+00 4.24 -9.450714209e-01 -1.589679612e+00 -1.840535214e+00 4.26 -9.122850338e-01 -1.547370895e+00 -1.794184389e+00 4.28 -8.802791766e-01 -1.505525664e+00 -1.748373286e+00 4.30 -8.490436575e-01 -1.464169629e+00 -1.703117111e+00 4.32 -8.185542920e-01 -1.423328972e+00 -1.658431063e+00 4.34 -7.887768749e-01 -1.383029779e+00 -1.614330418e+00 4.36 -7.596747026e-01 -1.343297913e+00 -1.570830404e+00 4.38 -7.311932074e-01 -1.304155052e+00 -1.527940422e+00 4.40 -7.032473536e-01 -1.265613754e+00 -1.485656677e+00 4.42 -6.758326130e-01 -1.227684917e+00 -1.443973589e+00 4.44 -6.486907400e-01 -1.190378784e+00 -1.402885647e+00 4.46 -6.218009924e-01 -1.153704754e+00 -1.362387316e+00 4.48 -5.961883325e-01 -1.117671815e+00 -1.322473073e+00 4.50 -5.727248473e-01 -1.082287323e+00 -1.283137350e+00 4.52 -5.498495940e-01 -1.047556414e+00 -1.244374509e+00 4.54 -5.251220801e-01 -1.013484949e+00 -1.206178846e+00 4.56 -4.973947294e-01 -9.800726125e-01 -1.168544528e+00 4.58 -4.669297158e-01 -9.473215373e-01 -1.131465493e+00 4.60 -4.354315036e-01 -9.152244923e-01 -1.094935320e+00 4.62 -4.051102891e-01 -8.837800103e-01 -1.058947248e+00 4.64 -3.772445177e-01 -8.529654826e-01 -1.023494796e+00 4.66 -3.526095827e-01 -8.227784873e-01 -9.885698928e-01 4.68 -3.313480451e-01 -7.931820239e-01 -9.541632902e-01 4.70 -3.126262384e-01 -7.641394442e-01 -9.202680027e-01 4.72 -2.956626782e-01 -7.356450140e-01 -8.868700552e-01 4.74 -2.798013529e-01 -7.075404096e-01 -8.539621153e-01 4.76 -2.645211331e-01 -6.795944921e-01 -8.215253119e-01 4.78 -2.494292347e-01 -6.522187026e-01 -7.895514574e-01 4.80 -2.342452689e-01 -6.256955375e-01 -7.580085763e-01 4.82 -2.187651586e-01 -6.002461378e-01 -7.269017669e-01 4.84 -2.028038649e-01 -5.760853325e-01 -6.961578533e-01 4.86 -1.866423804e-01 -5.523859826e-01 -6.657876076e-01 4.88 -1.705550198e-01 -5.283323442e-01 -6.357296329e-01 4.90 -1.547233061e-01 -5.029064501e-01 -6.053797552e-01 4.92 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