# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = HHe # 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 1.689215715e+01 1.689215715e+01 nan nan 0.78 nan nan nan nan 1.389958479e+01 1.389958479e+01 nan nan 0.80 nan nan nan nan 1.135431244e+01 1.135431244e+01 nan nan 0.82 nan nan nan nan 9.210399218e+00 9.210399218e+00 nan nan 0.84 nan nan nan nan 7.433260317e+00 7.433260317e+00 nan nan 0.86 1.921374864e+01 1.921374864e+01 nan nan 5.988516793e+00 5.988516793e+00 nan nan 0.88 1.633971374e+01 1.633971374e+01 nan nan 4.839719346e+00 4.839719346e+00 nan nan 0.90 1.382536903e+01 1.382536903e+01 nan nan 3.950666045e+00 3.950666045e+00 nan nan 0.92 1.162624034e+01 1.162624034e+01 nan nan 3.284782231e+00 3.284782231e+00 nan nan 0.94 9.716970725e+00 9.716970725e+00 nan nan 2.803679624e+00 2.803679624e+00 nan nan 0.96 8.075069933e+00 8.075069933e+00 nan nan 2.467622606e+00 2.467622606e+00 nan nan 0.98 6.678442223e+00 6.678442223e+00 1.623365318e+01 1.623365318e+01 2.236801755e+00 2.236801755e+00 2.018528687e+01 2.018528687e+01 1.00 5.505325590e+00 5.505325590e+00 1.442061589e+01 1.442061589e+01 2.075607819e+00 2.075607819e+00 1.807867490e+01 1.807867490e+01 1.02 4.533946137e+00 4.533946137e+00 1.279836528e+01 1.279836528e+01 1.964389747e+00 1.964389747e+00 1.618733955e+01 1.618733955e+01 1.04 3.742440736e+00 3.742440736e+00 1.134060179e+01 1.134060179e+01 1.886182881e+00 1.886182881e+00 1.448705609e+01 1.448705609e+01 1.06 3.108875950e+00 3.108875950e+00 1.002181534e+01 1.002181534e+01 1.824367173e+00 1.824367173e+00 1.295297034e+01 1.295297034e+01 1.08 2.610255514e+00 2.610255514e+00 8.823302361e+00 8.823302361e+00 1.766503021e+00 1.766503021e+00 1.156253956e+01 1.156253956e+01 1.10 2.222660986e+00 2.222660986e+00 7.729171193e+00 7.729171193e+00 1.702474588e+00 1.702474588e+00 1.029712070e+01 1.029712070e+01 1.12 1.922156496e+00 1.922156496e+00 6.725021500e+00 6.725021500e+00 1.623734756e+00 1.623734756e+00 9.140588046e+00 9.140588046e+00 1.14 1.684380310e+00 1.684380310e+00 5.804559035e+00 5.804559035e+00 1.529944894e+00 1.529944894e+00 8.079642612e+00 8.079642612e+00 1.16 1.490359959e+00 1.490359959e+00 4.964337660e+00 4.964337660e+00 1.423640078e+00 1.423640078e+00 7.105327436e+00 7.105327436e+00 1.18 1.330346547e+00 1.330346547e+00 4.200965685e+00 4.200965685e+00 1.307358447e+00 1.307358447e+00 6.210774789e+00 6.210774789e+00 1.20 1.197058140e+00 1.197058140e+00 3.511320679e+00 3.511320679e+00 1.183636001e+00 1.183636001e+00 5.389452618e+00 5.389452618e+00 1.22 1.083427824e+00 1.083427824e+00 2.892201029e+00 2.892201029e+00 1.054923826e+00 1.054923826e+00 4.636644294e+00 4.636644294e+00 1.24 9.824149326e-01 9.824149326e-01 2.340241746e+00 2.340241746e+00 9.236210401e-01 9.236210401e-01 3.948058211e+00 3.948058211e+00 1.26 8.871977709e-01 8.871977709e-01 1.852559091e+00 1.852559091e+00 7.926155745e-01 7.926155745e-01 3.320183351e+00 3.320183351e+00 1.28 7.911270504e-01 7.911270504e-01 1.426516085e+00 1.426516085e+00 6.650421225e-01 6.650421225e-01 2.749818690e+00 2.749818690e+00 1.30 6.907181123e-01 6.907181123e-01 1.059333601e+00 1.059333601e+00 5.438932291e-01 5.438932291e-01 2.233755233e+00 2.233755233e+00 1.32 5.870495308e-01 5.870495308e-01 7.466644295e-01 7.466644295e-01 4.306438564e-01 4.306438564e-01 1.768755272e+00 1.768755272e+00 1.34 4.815551289e-01 4.815551289e-01 4.823689470e-01 4.823689470e-01 3.254615557e-01 3.254615557e-01 1.351624759e+00 1.351624759e+00 1.36 3.756314565e-01 3.756314565e-01 2.597607768e-01 2.597607768e-01 2.282375249e-01 2.282375249e-01 9.798959177e-01 9.798959177e-01 1.38 2.704841833e-01 2.704841833e-01 7.207746185e-02 7.207746185e-02 1.387898132e-01 1.387898132e-01 6.514851535e-01 6.514851535e-01 1.40 1.672580402e-01 1.672580402e-01 -8.721870941e-02 -8.721870941e-02 5.688771098e-02 5.688771098e-02 3.644308098e-01 3.644308098e-01 1.42 6.709984015e-02 6.709984015e-02 -2.220133569e-01 -2.220133569e-01 -1.770047457e-02 -1.770047457e-02 1.167332999e-01 1.167332999e-01 1.44 -2.866539612e-02 -2.866539612e-02 -3.347012079e-01 -3.347012079e-01 -8.520643615e-02 -8.520643615e-02 -9.411032320e-02 -9.411032320e-02 1.46 -1.184399266e-01 -1.184399266e-01 -4.276604114e-01 -4.276604114e-01 -1.458618665e-01 -1.458618665e-01 -2.712231213e-01 -2.712231213e-01 1.48 -2.008503859e-01 -2.008503859e-01 -5.032691160e-01 -5.032691160e-01 -1.998984584e-01 -1.998984584e-01 -4.180245838e-01 -4.180245838e-01 1.50 -2.747446181e-01 -2.747446181e-01 -5.639054708e-01 -5.639054708e-01 -2.475479045e-01 -2.475479045e-01 -5.379066682e-01 -5.379066682e-01 1.52 -3.399622513e-01 -3.399622513e-01 -6.119368931e-01 -6.119368931e-01 -2.890418976e-01 -2.890418976e-01 -6.342150109e-01 -6.342150109e-01 1.54 -3.968200321e-01 -3.968200321e-01 -6.496878747e-01 -6.496878747e-01 -3.246121304e-01 -3.246121304e-01 -7.102698666e-01 -7.102698666e-01 1.56 -4.456308522e-01 -4.456308522e-01 -6.794721042e-01 -6.794721042e-01 -3.544902956e-01 -3.544902956e-01 -7.691384699e-01 -7.691384699e-01 1.58 -4.867315860e-01 -4.867315860e-01 -7.031752151e-01 -7.031752151e-01 -3.789125367e-01 -3.789125367e-01 -8.126230975e-01 -8.126230975e-01 1.60 -5.205099569e-01 -5.205099569e-01 -7.213160749e-01 -7.213160749e-01 -3.981670391e-01 -3.981670391e-01 -8.421331189e-01 -8.421331189e-01 1.62 -5.473601741e-01 -5.473601741e-01 -7.341718463e-01 -7.341718463e-01 -4.125757088e-01 -4.125757088e-01 -8.590783465e-01 -8.590783465e-01 1.64 -5.676764471e-01 -5.676764471e-01 -7.420208282e-01 -7.420208282e-01 -4.224610204e-01 -4.224610204e-01 -8.648709285e-01 -8.648709285e-01 1.66 -5.818529852e-01 -5.818529852e-01 -7.451413196e-01 -7.451413196e-01 -4.281454482e-01 -4.281454482e-01 -8.609310111e-01 -8.609310111e-01 1.68 -5.902839979e-01 -5.902839979e-01 -7.438116194e-01 -7.438116194e-01 -4.299514668e-01 -4.299514668e-01 -8.486804514e-01 -8.486804514e-01 1.70 -5.933636945e-01 -5.933636945e-01 -7.383100266e-01 -7.383100266e-01 -4.282015507e-01 -4.282015507e-01 -8.295435041e-01 -8.295435041e-01 1.72 -5.914862845e-01 -5.914862845e-01 -7.289148399e-01 -7.289148399e-01 -4.232181745e-01 -4.232181745e-01 -8.049924790e-01 -8.049924790e-01 1.74 -5.850464459e-01 -5.850464459e-01 -7.159028704e-01 -7.159028704e-01 -4.153238126e-01 -4.153238126e-01 -7.765407806e-01 -7.765407806e-01 1.76 -5.744573546e-01 -5.744573546e-01 -6.994921998e-01 -6.994921998e-01 -4.048409395e-01 -4.048409395e-01 -7.453548867e-01 -7.453548867e-01 1.78 -5.601563773e-01 -5.601563773e-01 -6.798241073e-01 -6.798241073e-01 -3.920920298e-01 -3.920920298e-01 -7.119383630e-01 -7.119383630e-01 1.80 -5.425825132e-01 -5.425825132e-01 -6.570346874e-01 -6.570346874e-01 -3.773995579e-01 -3.773995579e-01 -6.766994581e-01 -6.766994581e-01 1.82 -5.221747620e-01 -5.221747620e-01 -6.312600573e-01 -6.312600573e-01 -3.610859983e-01 -3.610859983e-01 -6.400437985e-01 -6.400437985e-01 1.84 -4.993721232e-01 -4.993721232e-01 -6.027260736e-01 -6.027260736e-01 -3.434737994e-01 -3.434737994e-01 -6.023770106e-01 -6.023770106e-01 1.86 -4.746135962e-01 -4.746135962e-01 -5.719392359e-01 -5.719392359e-01 -3.248723910e-01 -3.248723910e-01 -5.641047208e-01 -5.641047208e-01 1.88 -4.483381805e-01 -4.483381805e-01 -5.394319640e-01 -5.394319640e-01 -3.055571680e-01 -3.055571680e-01 -5.256325555e-01 -5.256325555e-01 1.90 -4.209848757e-01 -4.209848757e-01 -5.057311845e-01 -5.057311845e-01 -2.857980319e-01 -2.857980319e-01 -4.873661412e-01 -4.873661412e-01 1.92 -3.929926812e-01 -3.929926812e-01 -4.713653044e-01 -4.713653044e-01 -2.658648845e-01 -2.658648845e-01 -4.497111042e-01 -4.497111042e-01 1.94 -3.648005965e-01 -3.648005965e-01 -4.368761809e-01 -4.368761809e-01 -2.460276271e-01 -2.460276271e-01 -4.130702360e-01 -4.130702360e-01 1.96 -3.368476212e-01 -3.368476212e-01 -4.028128438e-01 -4.028128438e-01 -2.265561615e-01 -2.265561615e-01 -3.778082271e-01 -3.778082271e-01 1.98 -3.095727546e-01 -3.095727546e-01 -3.697243901e-01 -3.697243901e-01 -2.077203892e-01 -2.077203892e-01 -3.442625010e-01 -3.442625010e-01 2.00 -2.834149972e-01 -2.834149972e-01 -3.381599176e-01 -3.381599176e-01 -1.897902124e-01 -1.897902124e-01 -3.127698902e-01 -3.127698902e-01 2.02 -2.587351931e-01 -2.587351931e-01 -3.085643160e-01 -3.085643160e-01 -1.729834291e-01 -1.729834291e-01 -2.835630191e-01 -2.835630191e-01 2.04 -2.355815798e-01 -2.355815798e-01 -2.809656663e-01 -2.809656663e-01 -1.573094329e-01 -1.573094329e-01 -2.564766348e-01 -2.564766348e-01 2.06 -2.139242388e-01 -2.139242388e-01 -2.552878412e-01 -2.552878412e-01 -1.427255133e-01 -1.427255133e-01 -2.313761932e-01 -2.313761932e-01 2.08 -1.937332522e-01 -1.937332522e-01 -2.314547146e-01 -2.314547146e-01 -1.291889605e-01 -1.291889605e-01 -2.081786119e-01 -2.081786119e-01 2.10 -1.749787023e-01 -1.749787023e-01 -2.093901601e-01 -2.093901601e-01 -1.166570644e-01 -1.166570644e-01 -1.867973127e-01 -1.867973127e-01 2.12 -1.576306712e-01 -1.576306712e-01 -1.890180517e-01 -1.890180517e-01 -1.050871152e-01 -1.050871152e-01 -1.671456955e-01 -1.671456955e-01 2.14 -1.416546045e-01 -1.416546045e-01 -1.702622630e-01 -1.702622630e-01 -9.443640299e-02 -9.443640299e-02 -1.491388970e-01 -1.491388970e-01 2.16 -1.269933266e-01 -1.269933266e-01 -1.530466680e-01 -1.530466680e-01 -8.466221772e-02 -8.466221772e-02 -1.326992028e-01 -1.326992028e-01 2.18 -1.135827743e-01 -1.135827743e-01 -1.372951405e-01 -1.372951405e-01 -7.572184952e-02 -7.572184952e-02 -1.177507384e-01 -1.177507384e-01 2.20 -1.013588827e-01 -1.013588827e-01 -1.229315541e-01 -1.229315541e-01 -6.757258846e-02 -6.757258846e-02 -1.042176290e-01 -1.042176290e-01 2.22 -9.025758692e-02 -9.025758692e-02 -1.098797828e-01 -1.098797828e-01 -6.017172461e-02 -6.017172461e-02 -9.202380301e-02 -9.202380301e-02 2.24 -8.021482205e-02 -8.021482205e-02 -9.806370041e-02 -9.806370041e-02 -5.347654803e-02 -5.347654803e-02 -8.109042347e-02 -8.109042347e-02 2.26 -7.116652321e-02 -7.116652321e-02 -8.740718063e-02 -8.740718063e-02 -4.744434880e-02 -4.744434880e-02 -7.133661411e-02 -7.133661411e-02 2.28 -6.304862549e-02 -6.304862549e-02 -7.783409732e-02 -7.783409732e-02 -4.203241699e-02 -4.203241699e-02 -6.268145114e-02 -6.268145114e-02 2.30 -5.579706399e-02 -5.579706399e-02 -6.926832427e-02 -6.926832427e-02 -3.719804266e-02 -3.719804266e-02 -5.504401071e-02 -5.504401071e-02 2.32 -4.934777384e-02 -4.934777384e-02 -6.163373529e-02 -6.163373529e-02 -3.289851589e-02 -3.289851589e-02 -4.834336902e-02 -4.834336902e-02 2.34 -4.363669012e-02 -4.363669012e-02 -5.485420419e-02 -5.485420419e-02 -2.909112674e-02 -2.909112674e-02 -4.249860225e-02 -4.249860225e-02 2.36 -3.859974794e-02 -3.859974794e-02 -4.885360478e-02 -4.885360478e-02 -2.573316529e-02 -2.573316529e-02 -3.742878658e-02 -3.742878658e-02 2.38 -3.417288241e-02 -3.417288241e-02 -4.355581085e-02 -4.355581085e-02 -2.278192161e-02 -2.278192161e-02 -3.305299819e-02 -3.305299819e-02 2.40 -3.029202864e-02 -3.029202864e-02 -3.888469623e-02 -3.888469623e-02 -2.019468576e-02 -2.019468576e-02 -2.929031326e-02 -2.929031326e-02 2.42 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