# 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 = ReW # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 3.223181263e+03 3.223181263e+03 nan nan 0.78 nan nan nan nan 2.843594108e+03 2.843594108e+03 nan nan 0.80 nan nan nan nan 2.513485390e+03 2.513485390e+03 nan nan 0.82 nan nan nan nan 2.225986802e+03 2.225986802e+03 nan nan 0.84 nan nan nan nan 1.975146971e+03 1.975146971e+03 nan nan 0.86 3.025736596e+03 3.025736596e+03 nan nan 1.756062779e+03 1.756062779e+03 nan nan 0.88 2.702906691e+03 2.702906691e+03 nan nan 1.564582153e+03 1.564582153e+03 nan nan 0.90 2.418443518e+03 2.418443518e+03 nan nan 1.396985505e+03 1.396985505e+03 nan nan 0.92 2.166744015e+03 2.166744015e+03 nan nan 1.249935951e+03 1.249935951e+03 nan nan 0.94 1.943769710e+03 1.943769710e+03 nan nan 1.120970035e+03 1.120970035e+03 nan nan 0.96 1.745989986e+03 1.745989986e+03 nan nan 1.007684914e+03 1.007684914e+03 nan nan 0.98 1.570173434e+03 1.570173434e+03 2.306174904e+03 2.306174904e+03 9.077192394e+02 9.077192394e+02 2.499182999e+03 2.499182999e+03 1.00 1.413762836e+03 1.413762836e+03 2.088324411e+03 2.088324411e+03 8.192826879e+02 8.192826879e+02 2.263429054e+03 2.263429054e+03 1.02 1.274406587e+03 1.274406587e+03 1.893469702e+03 1.893469702e+03 7.407692286e+02 7.407692286e+02 2.052759853e+03 2.052759853e+03 1.04 1.149821618e+03 1.149821618e+03 1.718724161e+03 1.718724161e+03 6.706602737e+02 6.706602737e+02 1.863616884e+03 1.863616884e+03 1.06 1.038051231e+03 1.038051231e+03 1.560973438e+03 1.560973438e+03 6.075982625e+02 6.075982625e+02 1.693074718e+03 1.693074718e+03 1.08 9.377447546e+02 9.377447546e+02 1.417550982e+03 1.417550982e+03 5.502999456e+02 5.502999456e+02 1.538855672e+03 1.538855672e+03 1.10 8.476549872e+02 8.476549872e+02 1.286791632e+03 1.286791632e+03 4.979672877e+02 4.979672877e+02 1.398934221e+03 1.398934221e+03 1.12 7.664153451e+02 7.664153451e+02 1.167377286e+03 1.167377286e+03 4.499931488e+02 4.499931488e+02 1.271651887e+03 1.271651887e+03 1.14 6.930166609e+02 6.930166609e+02 1.058171048e+03 1.058171048e+03 4.060745811e+02 4.060745811e+02 1.155658204e+03 1.155658204e+03 1.16 6.265592999e+02 6.265592999e+02 9.581904245e+02 9.581904245e+02 3.659701484e+02 3.659701484e+02 1.049613480e+03 1.049613480e+03 1.18 5.661594826e+02 5.661594826e+02 8.665473976e+02 8.665473976e+02 3.292762451e+02 3.292762451e+02 9.525129062e+02 9.525129062e+02 1.20 5.111601779e+02 5.111601779e+02 7.825665749e+02 7.825665749e+02 2.956831434e+02 2.956831434e+02 8.635477880e+02 8.635477880e+02 1.22 4.609611575e+02 4.609611575e+02 7.056897792e+02 7.056897792e+02 2.649417437e+02 2.649417437e+02 7.820285511e+02 7.820285511e+02 1.24 4.150439394e+02 4.150439394e+02 6.354159229e+02 6.354159229e+02 2.368537019e+02 2.368537019e+02 7.073430667e+02 7.073430667e+02 1.26 3.730396467e+02 3.730396467e+02 5.713121872e+02 5.713121872e+02 2.112996537e+02 2.112996537e+02 6.389338965e+02 6.389338965e+02 1.28 3.346373912e+02 3.346373912e+02 5.129205420e+02 5.129205420e+02 1.881031538e+02 1.881031538e+02 5.763210315e+02 5.763210315e+02 1.30 2.997114099e+02 2.997114099e+02 4.598442758e+02 4.598442758e+02 1.670958856e+02 1.670958856e+02 5.190497421e+02 5.190497421e+02 1.32 2.680769308e+02 2.680769308e+02 4.117717446e+02 4.117717446e+02 1.481189873e+02 1.481189873e+02 4.667294284e+02 4.667294284e+02 1.34 2.394636839e+02 2.394636839e+02 3.683301765e+02 3.683301765e+02 1.310032294e+02 1.310032294e+02 4.190125060e+02 4.190125060e+02 1.36 2.135845686e+02 2.135845686e+02 3.290686301e+02 3.290686301e+02 1.155837074e+02 1.155837074e+02 3.755200171e+02 3.755200171e+02 1.38 1.901984109e+02 1.901984109e+02 2.935938505e+02 2.935938505e+02 1.017144536e+02 1.017144536e+02 3.359265417e+02 3.359265417e+02 1.40 1.690930055e+02 1.690930055e+02 2.617254420e+02 2.617254420e+02 8.927089343e+01 8.927089343e+01 2.999695946e+02 2.999695946e+02 1.42 1.500699091e+02 1.500699091e+02 2.331939173e+02 2.331939173e+02 7.811619459e+01 7.811619459e+01 2.674347756e+02 2.674347756e+02 1.44 1.329906493e+02 1.329906493e+02 2.076572663e+02 2.076572663e+02 6.812578740e+01 6.812578740e+01 2.382583305e+02 2.382583305e+02 1.46 1.177173447e+02 1.177173447e+02 1.848416825e+02 1.848416825e+02 5.920532082e+01 5.920532082e+01 2.122054955e+02 2.122054955e+02 1.48 1.040710925e+02 1.040710925e+02 1.644903973e+02 1.644903973e+02 5.126566528e+01 5.126566528e+01 1.889837456e+02 1.889837456e+02 1.50 9.189406152e+01 9.189406152e+01 1.463565076e+02 1.463565076e+02 4.421631951e+01 4.421631951e+01 1.683218136e+02 1.683218136e+02 1.52 8.103914063e+01 8.103914063e+01 1.302020208e+02 1.302020208e+02 3.795908026e+01 3.795908026e+01 1.499608013e+02 1.499608013e+02 1.54 7.136511939e+01 7.136511939e+01 1.158277719e+02 1.158277719e+02 3.241457325e+01 3.241457325e+01 1.336712161e+02 1.336712161e+02 1.56 6.272987515e+01 6.272987515e+01 1.030553248e+02 1.030553248e+02 2.751355940e+01 2.751355940e+01 1.192580439e+02 1.192580439e+02 1.58 5.501212827e+01 5.501212827e+01 9.172170043e+01 9.172170043e+01 2.319673719e+01 2.319673719e+01 1.064992110e+02 1.064992110e+02 1.60 4.812360190e+01 4.812360190e+01 8.169438520e+01 8.169438520e+01 1.943485456e+01 1.943485456e+01 9.518780049e+01 9.518780049e+01 1.62 4.199205693e+01 4.199205693e+01 7.289281264e+01 7.289281264e+01 1.623003900e+01 1.623003900e+01 8.516266526e+01 8.516266526e+01 1.64 3.654887580e+01 3.654887580e+01 6.519231032e+01 6.519231032e+01 1.353313140e+01 1.353313140e+01 7.628644934e+01 7.628644934e+01 1.66 3.172976633e+01 3.172976633e+01 5.842170262e+01 5.842170262e+01 1.124207984e+01 1.124207984e+01 6.843644745e+01 6.843644745e+01 1.68 2.747673604e+01 2.747673604e+01 5.244433916e+01 5.244433916e+01 9.281564804e+00 9.281564804e+00 6.149762657e+01 6.149762657e+01 1.70 2.373504608e+01 2.373504608e+01 4.715726889e+01 4.715726889e+01 7.605036033e+00 7.605036033e+00 5.536402751e+01 5.536402751e+01 1.72 2.045314986e+01 2.045314986e+01 4.246885158e+01 4.246885158e+01 6.172637609e+00 6.172637609e+00 4.994080081e+01 4.994080081e+01 1.74 1.757112190e+01 1.757112190e+01 3.829569396e+01 3.829569396e+01 4.947695339e+00 4.947695339e+00 4.514565426e+01 4.514565426e+01 1.76 1.503321448e+01 1.503321448e+01 3.458261295e+01 3.458261295e+01 3.901236329e+00 3.901236329e+00 4.090292574e+01 4.090292574e+01 1.78 1.279526373e+01 1.279526373e+01 3.127724520e+01 3.127724520e+01 3.010372869e+00 3.010372869e+00 3.714768632e+01 3.714768632e+01 1.80 1.081999067e+01 1.081999067e+01 2.832400845e+01 2.832400845e+01 2.251587554e+00 2.251587554e+00 3.382787313e+01 3.382787313e+01 1.82 9.075058485e+00 9.075058485e+00 2.567246271e+01 2.567246271e+01 1.603129704e+00 1.603129704e+00 3.088747516e+01 3.088747516e+01 1.84 7.544085506e+00 7.544085506e+00 2.328195945e+01 2.328195945e+01 1.046836164e+00 1.046836164e+00 2.826072416e+01 2.826072416e+01 1.86 6.235928546e+00 6.235928546e+00 2.111807015e+01 2.111807015e+01 5.697460360e-01 5.697460360e-01 2.589249518e+01 2.589249518e+01 1.88 5.150678747e+00 5.150678747e+00 1.915010120e+01 1.915010120e+01 1.614011805e-01 1.614011805e-01 2.374115533e+01 2.374115533e+01 1.90 4.240366551e+00 4.240366551e+00 1.735045226e+01 1.735045226e+01 -1.872201636e-01 -1.872201636e-01 2.177044003e+01 2.177044003e+01 1.92 3.448774275e+00 3.448774275e+00 1.569591964e+01 1.569591964e+01 -4.846768132e-01 -4.846768132e-01 1.995177484e+01 1.995177484e+01 1.94 2.742445957e+00 2.742445957e+00 1.416477513e+01 1.416477513e+01 -7.442986829e-01 -7.442986829e-01 1.826219329e+01 1.826219329e+01 1.96 2.101333812e+00 2.101333812e+00 1.273817471e+01 1.273817471e+01 -9.791047312e-01 -9.791047312e-01 1.668859579e+01 1.668859579e+01 1.98 1.509059261e+00 1.509059261e+00 1.140447146e+01 1.140447146e+01 -1.196503728e+00 -1.196503728e+00 1.521092987e+01 1.521092987e+01 2.00 9.506698704e-01 9.506698704e-01 1.015263710e+01 1.015263710e+01 -1.402776436e+00 -1.402776436e+00 1.381111962e+01 1.381111962e+01 2.02 4.125104652e-01 4.125104652e-01 8.965266134e+00 8.965266134e+00 -1.603411719e+00 -1.603411719e+00 1.247065909e+01 1.247065909e+01 2.04 -1.096719274e-01 -1.096719274e-01 7.826707919e+00 7.826707919e+00 -1.800924353e+00 -1.800924353e+00 1.117202375e+01 1.117202375e+01 2.06 -6.125824915e-01 -6.125824915e-01 6.736573800e+00 6.736573800e+00 -1.995220015e+00 -1.995220015e+00 9.914204247e+00 9.914204247e+00 2.08 -1.094004758e+00 -1.094004758e+00 5.694241506e+00 5.694241506e+00 -2.186653428e+00 -2.186653428e+00 8.698856304e+00 8.698856304e+00 2.10 -1.552430656e+00 -1.552430656e+00 4.698955037e+00 4.698955037e+00 -2.375666750e+00 -2.375666750e+00 7.527509514e+00 7.527509514e+00 2.12 -1.988366188e+00 -1.988366188e+00 3.746099461e+00 3.746099461e+00 -2.562730566e+00 -2.562730566e+00 6.401098176e+00 6.401098176e+00 2.14 -2.401021188e+00 -2.401021188e+00 2.828851729e+00 2.828851729e+00 -2.748063556e+00 -2.748063556e+00 5.320607701e+00 5.320607701e+00 2.16 -2.788919499e+00 -2.788919499e+00 1.945502283e+00 1.945502283e+00 -2.930933762e+00 -2.930933762e+00 4.287514780e+00 4.287514780e+00 2.18 -3.150586016e+00 -3.150586016e+00 1.095292203e+00 1.095292203e+00 -3.110234452e+00 -3.110234452e+00 3.302770576e+00 3.302770576e+00 2.20 -3.484659881e+00 -3.484659881e+00 2.788526649e-01 2.788526649e-01 -3.284476244e+00 -3.284476244e+00 2.365872305e+00 2.365872305e+00 2.22 -3.790777469e+00 -3.790777469e+00 -5.030418880e-01 -5.030418880e-01 -3.452405273e+00 -3.452405273e+00 1.474918840e+00 1.474918840e+00 2.24 -4.073357436e+00 -4.073357436e+00 -1.249194510e+00 -1.249194510e+00 -3.613483427e+00 -3.613483427e+00 6.289335524e-01 6.289335524e-01 2.26 -4.336251406e+00 -4.336251406e+00 -1.951655135e+00 -1.951655135e+00 -3.767404391e+00 -3.767404391e+00 -1.726156144e-01 -1.726156144e-01 2.28 -4.580497207e+00 -4.580497207e+00 -2.600433624e+00 -2.600433624e+00 -3.913896020e+00 -3.913896020e+00 -9.300390336e-01 -9.300390336e-01 2.30 -4.807101663e+00 -4.807101663e+00 -3.190469052e+00 -3.190469052e+00 -4.052719622e+00 -4.052719622e+00 -1.643605114e+00 -1.643605114e+00 2.32 -5.016924794e+00 -5.016924794e+00 -3.730109424e+00 -3.730109424e+00 -4.183669852e+00 -4.183669852e+00 -2.313868189e+00 -2.313868189e+00 2.34 -5.210040463e+00 -5.210040463e+00 -4.230006887e+00 -4.230006887e+00 -4.306575114e+00 -4.306575114e+00 -2.941554200e+00 -2.941554200e+00 2.36 -5.386413651e+00 -5.386413651e+00 -4.697494453e+00 -4.697494453e+00 -4.421762050e+00 -4.421762050e+00 -3.528532290e+00 -3.528532290e+00 2.38 -5.546312947e+00 -5.546312947e+00 -5.134493328e+00 -5.134493328e+00 -4.530332573e+00 -4.530332573e+00 -4.077114051e+00 -4.077114051e+00 2.40 -5.690321126e+00 -5.690321126e+00 -5.541442657e+00 -5.541442657e+00 -4.632205395e+00 -4.632205395e+00 -4.588884771e+00 -4.588884771e+00 2.42 -5.819111701e+00 -5.819111701e+00 -5.918422560e+00 -5.918422560e+00 -4.726878628e+00 -4.726878628e+00 -5.065427313e+00 -5.065427313e+00 2.44 -5.933453497e+00 -5.933453497e+00 -6.265601659e+00 -6.265601659e+00 -4.813886206e+00 -4.813886206e+00 -5.507800843e+00 -5.507800843e+00 2.46 -6.034301661e+00 -6.034301661e+00 -6.583178204e+00 -6.583178204e+00 -4.892800281e+00 -4.892800281e+00 -5.916784961e+00 -5.916784961e+00 2.48 -6.122216172e+00 -6.122216172e+00 -6.870648985e+00 -6.870648985e+00 -4.963231211e+00 -4.963231211e+00 -6.293011397e+00 -6.293011397e+00 2.50 -6.197480470e+00 -6.197480470e+00 -7.127173882e+00 -7.127173882e+00 -5.024827413e+00 -5.024827413e+00 -6.634897814e+00 -6.634897814e+00 2.52 -6.260220464e+00 -6.260220464e+00 -7.352646671e+00 -7.352646671e+00 -5.077251082e+00 -5.077251082e+00 -6.938270723e+00 -6.938270723e+00 2.54 -6.310470101e+00 -6.310470101e+00 -7.547455334e+00 -7.547455334e+00 -5.120085397e+00 -5.120085397e+00 -7.199110543e+00 -7.199110543e+00 2.56 -6.348281198e+00 -6.348281198e+00 -7.712043694e+00 -7.712043694e+00 -5.152870157e+00 -5.152870157e+00 -7.416691861e+00 -7.416691861e+00 2.58 -6.373924148e+00 -6.373924148e+00 -7.847325514e+00 -7.847325514e+00 -5.175335716e+00 -5.175335716e+00 -7.596398943e+00 -7.596398943e+00 2.60 -6.387767254e+00 -6.387767254e+00 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