# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Liu-Z-Li-B-Guo-Y-et-al--Mo-Re # implementation = 2025--Liu-Z--Mo-Re--LAMMPS--ipr1 # composition = MoRe # 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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan 9.139625819e+03 9.139625819e+03 nan nan 0.66 nan nan nan nan nan nan 7.854803041e+03 7.854803041e+03 nan nan 0.68 nan nan nan nan nan nan 6.772169938e+03 6.772169938e+03 nan nan 0.70 nan nan nan nan nan nan 5.856684514e+03 5.856684514e+03 nan nan 0.72 nan nan nan nan 5.086298206e+03 5.086298206e+03 5.080432807e+03 5.080432807e+03 nan nan 0.74 nan nan nan nan 4.424928353e+03 4.424928353e+03 4.419028024e+03 4.419028024e+03 nan nan 0.76 nan nan nan nan 3.860008873e+03 3.860008873e+03 3.854164766e+03 3.854164766e+03 nan nan 0.78 nan nan nan nan 3.375955320e+03 3.375955320e+03 3.370354310e+03 3.370354310e+03 nan nan 0.80 4.891376375e+03 4.891376375e+03 nan nan 2.959886926e+03 2.959886926e+03 2.954545346e+03 2.954545346e+03 nan nan 0.82 4.290872747e+03 4.290872747e+03 nan nan 2.601467574e+03 2.601467574e+03 2.596446392e+03 2.596446392e+03 nan nan 0.84 3.773372840e+03 3.773372840e+03 nan nan 2.290604740e+03 2.290604740e+03 2.286073675e+03 2.286073675e+03 nan nan 0.86 3.325368359e+03 3.325368359e+03 nan nan 2.020342826e+03 2.020342826e+03 2.016611358e+03 2.016611358e+03 nan nan 0.88 2.938072470e+03 2.938072470e+03 nan nan 1.785860312e+03 1.785860312e+03 1.783333836e+03 1.783333836e+03 nan nan 0.90 2.602485908e+03 2.602485908e+03 nan nan 1.581653038e+03 1.581653038e+03 1.580165458e+03 1.580165458e+03 nan nan 0.92 2.312174201e+03 2.312174201e+03 3.348307277e+03 3.348307277e+03 1.403730917e+03 1.403730917e+03 1.402940787e+03 1.402940787e+03 3.672686569e+03 3.672686569e+03 0.94 2.058592849e+03 2.058592849e+03 2.978071652e+03 2.978071652e+03 1.248574788e+03 1.248574788e+03 1.248277492e+03 1.248277492e+03 3.267471399e+03 3.267471399e+03 0.96 1.836135414e+03 1.836135414e+03 2.654662913e+03 2.654662913e+03 1.113055500e+03 1.113055500e+03 1.112999454e+03 1.112999454e+03 2.911724980e+03 2.911724980e+03 0.98 1.640674517e+03 1.640674517e+03 2.370999316e+03 2.370999316e+03 9.941359246e+02 9.941359246e+02 9.943223229e+02 9.943223229e+02 2.599001124e+03 2.599001124e+03 1.00 1.468569619e+03 1.468569619e+03 2.121756446e+03 2.121756446e+03 8.895551398e+02 8.895551398e+02 8.899034189e+02 8.899034189e+02 2.323934813e+03 2.323934813e+03 1.02 1.317163250e+03 1.317163250e+03 1.902554580e+03 1.902554580e+03 7.971990702e+02 7.971990702e+02 7.976550376e+02 7.976550376e+02 2.082143331e+03 2.082143331e+03 1.04 1.183544749e+03 1.183544749e+03 1.708667798e+03 1.708667798e+03 7.153028626e+02 7.153028626e+02 7.158872437e+02 7.158872437e+02 1.868655672e+03 1.868655672e+03 1.06 1.065514016e+03 1.065514016e+03 1.538143922e+03 1.538143922e+03 6.430550524e+02 6.430550524e+02 6.436219191e+02 6.436219191e+02 1.680050550e+03 1.680050550e+03 1.08 9.610350966e+02 9.610350966e+02 1.387369695e+03 1.387369695e+03 5.788817476e+02 5.788817476e+02 5.793872489e+02 5.793872489e+02 1.513055481e+03 1.513055481e+03 1.10 8.683830977e+02 8.683830977e+02 1.253304142e+03 1.253304142e+03 5.215027995e+02 5.215027995e+02 5.218240147e+02 5.218240147e+02 1.364947725e+03 1.364947725e+03 1.12 7.856681601e+02 7.856681601e+02 1.133720189e+03 1.133720189e+03 4.700576217e+02 4.700576217e+02 4.701806186e+02 4.701806186e+02 1.233105583e+03 1.233105583e+03 1.14 7.116627566e+02 7.116627566e+02 1.026859765e+03 1.026859765e+03 4.238873133e+02 4.238873133e+02 4.237602649e+02 4.237602649e+02 1.115983110e+03 1.115983110e+03 1.16 6.453399224e+02 6.453399224e+02 9.309045986e+02 9.309045986e+02 3.822509478e+02 3.822509478e+02 3.819414105e+02 3.819414105e+02 1.011625803e+03 1.011625803e+03 1.18 5.860299218e+02 5.860299218e+02 8.448053481e+02 8.448053481e+02 3.447571104e+02 3.447571104e+02 3.442705184e+02 3.442705184e+02 9.182541364e+02 9.182541364e+02 1.20 5.324388337e+02 5.324388337e+02 7.674146775e+02 7.674146775e+02 3.109478310e+02 3.109478310e+02 3.103032510e+02 3.103032510e+02 8.344982920e+02 8.344982920e+02 1.22 4.839780880e+02 4.839780880e+02 6.978375336e+02 6.978375336e+02 2.804779758e+02 2.804779758e+02 2.797468739e+02 2.797468739e+02 7.589896757e+02 7.589896757e+02 1.24 4.398572813e+02 4.398572813e+02 6.354775487e+02 6.354775487e+02 2.534254196e+02 2.534254196e+02 2.526830401e+02 2.526830401e+02 6.910227515e+02 6.910227515e+02 1.26 3.997558590e+02 3.997558590e+02 5.791945421e+02 5.791945421e+02 2.290036263e+02 2.290036263e+02 2.282387127e+02 2.282387127e+02 6.297876252e+02 6.297876252e+02 1.28 3.632523029e+02 3.632523029e+02 5.282270560e+02 5.282270560e+02 2.068429803e+02 2.068429803e+02 2.060651572e+02 2.060651572e+02 5.745164002e+02 5.745164002e+02 1.30 3.299963420e+02 3.299963420e+02 4.821374850e+02 4.821374850e+02 1.869025205e+02 1.869025205e+02 1.861474605e+02 1.861474605e+02 5.245805731e+02 5.245805731e+02 1.32 2.996833831e+02 2.996833831e+02 4.403997280e+02 4.403997280e+02 1.690002925e+02 1.690002925e+02 1.682890969e+02 1.682890969e+02 4.793611075e+02 4.793611075e+02 1.34 2.720325129e+02 2.720325129e+02 4.025720371e+02 4.025720371e+02 1.529576925e+02 1.529576925e+02 1.522903682e+02 1.522903682e+02 4.383389295e+02 4.383389295e+02 1.36 2.467839543e+02 2.467839543e+02 3.681566396e+02 3.681566396e+02 1.385353374e+02 1.385353374e+02 1.379549350e+02 1.379549350e+02 4.009953125e+02 4.009953125e+02 1.38 2.236960477e+02 2.236960477e+02 3.368141327e+02 3.368141327e+02 1.255429015e+02 1.255429015e+02 1.250686039e+02 1.250686039e+02 3.670599554e+02 3.670599554e+02 1.40 2.025945330e+02 2.025945330e+02 3.082101368e+02 3.082101368e+02 1.138101735e+02 1.138101735e+02 1.134284086e+02 1.134284086e+02 3.359596154e+02 3.359596154e+02 1.42 1.833571460e+02 1.833571460e+02 2.820429021e+02 2.820429021e+02 1.031798375e+02 1.031798375e+02 1.028954672e+02 1.028954672e+02 3.074269697e+02 3.074269697e+02 1.44 1.661284206e+02 1.661284206e+02 2.580416326e+02 2.580416326e+02 9.351431438e+01 9.351431438e+01 9.331277559e+01 9.331277559e+01 2.812753679e+02 2.812753679e+02 1.46 1.501706129e+02 1.501706129e+02 2.359541724e+02 2.359541724e+02 8.468730781e+01 8.468730781e+01 8.455961068e+01 8.455961068e+01 2.572543023e+02 2.572543023e+02 1.48 1.355139698e+02 1.355139698e+02 2.156490984e+02 2.156490984e+02 7.663195618e+01 7.663195618e+01 7.655663436e+01 7.655663436e+01 2.352318904e+02 2.352318904e+02 1.50 1.221648710e+02 1.221648710e+02 1.967693541e+02 1.967693541e+02 6.917639720e+01 6.917639720e+01 6.915699148e+01 6.915699148e+01 2.150950605e+02 2.150950605e+02 1.52 1.100888109e+02 1.100888109e+02 1.793023257e+02 1.793023257e+02 6.232176977e+01 6.232176977e+01 6.234521459e+01 6.234521459e+01 1.965112180e+02 1.965112180e+02 1.54 9.907391774e+01 9.907391774e+01 1.631326827e+02 1.631326827e+02 5.601609155e+01 5.601609155e+01 5.607914932e+01 5.607914932e+01 1.794182368e+02 1.794182368e+02 1.56 8.911750710e+01 8.911750710e+01 1.481606855e+02 1.481606855e+02 5.021389887e+01 5.021389887e+01 5.029059117e+01 5.029059117e+01 1.636931036e+02 1.636931036e+02 1.58 8.007145394e+01 8.007145394e+01 1.342991455e+02 1.342991455e+02 4.487494264e+01 4.487494264e+01 4.495613214e+01 4.495613214e+01 1.492086988e+02 1.492086988e+02 1.60 7.183645411e+01 7.183645411e+01 1.214692275e+02 1.214692275e+02 3.996334794e+01 3.996334794e+01 4.004808467e+01 4.004808467e+01 1.358486329e+02 1.358486329e+02 1.62 6.431807729e+01 6.431807729e+01 1.095951548e+02 1.095951548e+02 3.544529958e+01 3.544529958e+01 3.552164897e+01 3.552164897e+01 1.235515040e+02 1.235515040e+02 1.64 5.742948867e+01 5.742948867e+01 9.860581291e+01 9.860581291e+01 3.129142195e+01 3.129142195e+01 3.135795323e+01 3.135795323e+01 1.121380192e+02 1.121380192e+02 1.66 5.110331218e+01 5.110331218e+01 8.843762468e+01 8.843762468e+01 2.747665038e+01 2.747665038e+01 2.753244746e+01 2.753244746e+01 1.015791240e+02 1.015791240e+02 1.68 4.533853398e+01 4.533853398e+01 7.909444471e+01 7.909444471e+01 2.400862786e+01 2.400862786e+01 2.403958904e+01 2.403958904e+01 9.181947053e+01 9.181947053e+01 1.70 3.995449233e+01 3.995449233e+01 7.038841744e+01 7.038841744e+01 2.079769355e+01 2.079769355e+01 2.082080715e+01 2.082080715e+01 8.276334276e+01 8.276334276e+01 1.72 3.500084251e+01 3.500084251e+01 6.236561794e+01 6.236561794e+01 1.786981945e+01 1.786981945e+01 1.788195681e+01 1.788195681e+01 7.438316757e+01 7.438316757e+01 1.74 3.045224037e+01 3.045224037e+01 5.509450836e+01 5.509450836e+01 1.520541073e+01 1.520541073e+01 1.520364509e+01 1.520364509e+01 6.663625200e+01 6.663625200e+01 1.76 2.630930630e+01 2.630930630e+01 4.862043682e+01 4.862043682e+01 1.280153815e+01 1.280153815e+01 1.278459283e+01 1.278459283e+01 5.951405648e+01 5.951405648e+01 1.78 2.256174781e+01 2.256174781e+01 4.267514587e+01 4.267514587e+01 1.064812221e+01 1.064812221e+01 1.061371067e+01 1.061371067e+01 5.299586153e+01 5.299586153e+01 1.80 1.917555870e+01 1.917555870e+01 3.724444450e+01 3.724444450e+01 8.720492559e+00 8.720492559e+00 8.667503790e+00 8.667503790e+00 4.703230996e+01 4.703230996e+01 1.82 1.611908984e+01 1.611908984e+01 3.233467456e+01 3.233467456e+01 6.997169679e+00 6.997169679e+00 6.925710857e+00 6.925710857e+00 4.157814452e+01 4.157814452e+01 1.84 1.336287145e+01 1.336287145e+01 2.792343469e+01 2.792343469e+01 5.458201917e+00 5.458201917e+00 5.369485417e+00 5.369485417e+00 3.662491940e+01 3.662491940e+01 1.86 1.087944290e+01 1.087944290e+01 2.397200964e+01 2.397200964e+01 4.084992015e+00 4.084992015e+00 3.981158294e+00 3.981158294e+00 3.205866551e+01 3.205866551e+01 1.88 8.643832856e+00 8.643832856e+00 2.043309035e+01 2.043309035e+01 2.860188568e+00 2.860188568e+00 2.744243382e+00 2.744243382e+00 2.789249245e+01 2.789249245e+01 1.90 6.634187034e+00 6.634187034e+00 1.728813046e+01 1.728813046e+01 1.767625877e+00 1.767625877e+00 1.643367351e+00 1.643367351e+00 2.409275154e+01 2.409275154e+01 1.92 4.830247823e+00 4.830247823e+00 1.447471449e+01 1.447471449e+01 7.932168630e-01 7.932168630e-01 6.647355767e-01 6.647355767e-01 2.065904929e+01 2.065904929e+01 1.94 3.213063464e+00 3.213063464e+00 1.195577908e+01 1.195577908e+01 -7.509172593e-02 -7.509172593e-02 -2.041073416e-01 -2.041073416e-01 1.760102411e+01 1.760102411e+01 1.96 1.764927467e+00 1.764927467e+00 9.697577118e+00 9.697577118e+00 -8.484837495e-01 -8.484837495e-01 -9.747922981e-01 -9.747922981e-01 1.486773924e+01 1.486773924e+01 1.98 4.690171279e-01 4.690171279e-01 7.667043033e+00 7.667043033e+00 -1.538003558e+00 -1.538003558e+00 -1.658899607e+00 -1.658899607e+00 1.232808269e+01 1.232808269e+01 2.00 -6.921426099e-01 -6.921426099e-01 5.877397345e+00 5.877397345e+00 -2.133313132e+00 -2.133313132e+00 -2.252846532e+00 -2.252846532e+00 9.975090059e+00 9.975090059e+00 2.02 -1.426972545e+00 -1.426972545e+00 4.545761338e+00 4.545761338e+00 -2.443941748e+00 -2.443941748e+00 -2.532460517e+00 -2.532460517e+00 8.166127581e+00 8.166127581e+00 2.04 -1.937227330e+00 -1.937227330e+00 3.499177802e+00 3.499177802e+00 -2.600620983e+00 -2.600620983e+00 -2.678621050e+00 -2.678621050e+00 6.681180496e+00 6.681180496e+00 2.06 -2.386287398e+00 -2.386287398e+00 2.545490506e+00 2.545490506e+00 -2.737655642e+00 -2.737655642e+00 -2.804933263e+00 -2.804933263e+00 5.341873691e+00 5.341873691e+00 2.08 -2.783601444e+00 -2.783601444e+00 1.668714367e+00 1.668714367e+00 -2.861248352e+00 -2.861248352e+00 -2.917999441e+00 -2.917999441e+00 4.132672268e+00 4.132672268e+00 2.10 -3.137274710e+00 -3.137274710e+00 8.576891778e-01 8.576891778e-01 -2.976520071e+00 -2.976520071e+00 -3.023226795e+00 -3.023226795e+00 3.045265935e+00 3.045265935e+00 2.12 -3.454155168e+00 -3.454155168e+00 1.051218668e-01 1.051218668e-01 -3.086353713e+00 -3.086353713e+00 -3.123782088e+00 -3.123782088e+00 2.074082316e+00 2.074082316e+00 2.14 -3.739808153e+00 -3.739808153e+00 -5.951835526e-01 -5.951835526e-01 -3.192874605e+00 -3.192874605e+00 -3.222080052e+00 -3.222080052e+00 1.194069662e+00 1.194069662e+00 2.16 -3.998998260e+00 -3.998998260e+00 -1.248649431e+00 -1.248649431e+00 -3.297747436e+00 -3.297747436e+00 -3.309016902e+00 -3.309016902e+00 3.939172362e-01 3.939172362e-01 2.18 -4.235673406e+00 -4.235673406e+00 -1.859851159e+00 -1.859851159e+00 -3.402134804e+00 -3.402134804e+00 -3.410763629e+00 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