# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Apostol-F-Mishin-Y--Al-Cu # implementation = 2011--Apostol-F--Al-Cu--LAMMPS--ipr1 # composition = AlCu # 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 2024-11-27 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 nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 2.080060243e+02 2.080060243e+02 nan nan 0.86 nan nan nan nan 1.900402032e+02 1.900402032e+02 nan nan 0.88 nan nan nan nan 1.724586507e+02 1.724586507e+02 nan nan 0.90 nan nan nan nan 1.554260185e+02 1.554260185e+02 nan nan 0.92 nan nan nan nan 1.393691007e+02 1.393691007e+02 nan nan 0.94 nan nan nan nan 1.247134043e+02 1.247134043e+02 nan nan 0.96 2.185844974e+02 2.185844974e+02 nan nan 1.116720192e+02 1.116720192e+02 nan nan 0.98 2.039321777e+02 2.039321777e+02 nan nan 1.000527947e+02 1.000527947e+02 nan nan 1.00 1.889443146e+02 1.889443146e+02 nan nan 8.958993432e+01 8.958993432e+01 nan nan 1.02 1.736213637e+02 1.736213637e+02 nan nan 8.011346180e+01 8.011346180e+01 nan nan 1.04 1.585390104e+02 1.585390104e+02 nan nan 7.156153911e+01 7.156153911e+01 nan nan 1.06 1.441403338e+02 1.441403338e+02 nan nan 6.388377335e+01 6.388377335e+01 nan nan 1.08 1.306323071e+02 1.306323071e+02 2.065246281e+02 2.065246281e+02 5.711499027e+01 5.711499027e+01 2.294574243e+02 2.294574243e+02 1.10 1.182069103e+02 1.182069103e+02 1.911857025e+02 1.911857025e+02 5.116300644e+01 5.116300644e+01 2.135098908e+02 2.135098908e+02 1.12 1.068759882e+02 1.068759882e+02 1.764772115e+02 1.764772115e+02 4.599273870e+01 4.599273870e+01 1.980314425e+02 1.980314425e+02 1.14 9.656784796e+01 9.656784796e+01 1.626814911e+02 1.626814911e+02 4.153293415e+01 4.153293415e+01 1.832081743e+02 1.832081743e+02 1.16 8.716292235e+01 8.716292235e+01 1.496490241e+02 1.496490241e+02 3.757915761e+01 3.757915761e+01 1.690363284e+02 1.690363284e+02 1.18 7.861209190e+01 7.861209190e+01 1.373008568e+02 1.373008568e+02 3.400314061e+01 3.400314061e+01 1.555497178e+02 1.555497178e+02 1.20 7.091127966e+01 7.091127966e+01 1.255876138e+02 1.255876138e+02 3.070833882e+01 3.070833882e+01 1.427825743e+02 1.427825743e+02 1.22 6.409897072e+01 6.409897072e+01 1.144593701e+02 1.144593701e+02 2.761683101e+01 2.761683101e+01 1.307543610e+02 1.307543610e+02 1.24 5.815709062e+01 5.815709062e+01 1.040345382e+02 1.040345382e+02 2.474459960e+01 2.474459960e+01 1.195463919e+02 1.195463919e+02 1.26 5.296341630e+01 5.296341630e+01 9.449148944e+01 9.449148944e+01 2.214683010e+01 2.214683010e+01 1.091632284e+02 1.091632284e+02 1.28 4.841200371e+01 4.841200371e+01 8.584806022e+01 8.584806022e+01 1.982494677e+01 1.982494677e+01 9.956425270e+01 9.956425270e+01 1.30 4.436169237e+01 4.436169237e+01 7.790133046e+01 7.790133046e+01 1.768902161e+01 1.768902161e+01 9.073837615e+01 9.073837615e+01 1.32 4.064104308e+01 4.064104308e+01 7.052588282e+01 7.052588282e+01 1.568446850e+01 1.568446850e+01 8.266716085e+01 8.266716085e+01 1.34 3.715681062e+01 3.715681062e+01 6.375504808e+01 6.375504808e+01 1.382968860e+01 1.382968860e+01 7.530754348e+01 7.530754348e+01 1.36 3.389039667e+01 3.389039667e+01 5.764248756e+01 5.764248756e+01 1.215388225e+01 1.215388225e+01 6.860355560e+01 6.860355560e+01 1.38 3.083924027e+01 3.083924027e+01 5.216042473e+01 5.216042473e+01 1.065148361e+01 1.065148361e+01 6.249517729e+01 6.249517729e+01 1.40 2.797329230e+01 2.797329230e+01 4.721634148e+01 4.721634148e+01 9.292876843e+00 9.292876843e+00 5.692525604e+01 5.692525604e+01 1.42 2.528885510e+01 2.528885510e+01 4.275535430e+01 4.275535430e+01 8.065737746e+00 8.065737746e+00 5.181137896e+01 5.181137896e+01 1.44 2.279609859e+01 2.279609859e+01 3.877041412e+01 3.877041412e+01 6.979956868e+00 6.979956868e+00 4.706675807e+01 4.706675807e+01 1.46 2.047348779e+01 2.047348779e+01 3.527238488e+01 3.527238488e+01 6.055574807e+00 6.055574807e+00 4.265502090e+01 4.265502090e+01 1.48 1.828623513e+01 1.828623513e+01 3.227190065e+01 3.227190065e+01 5.311246321e+00 5.311246321e+00 3.858735939e+01 3.858735939e+01 1.50 1.621178077e+01 1.621178077e+01 2.968558086e+01 2.968558086e+01 4.714244238e+00 4.714244238e+00 3.489233919e+01 3.489233919e+01 1.52 1.424902833e+01 1.424902833e+01 2.738439458e+01 2.738439458e+01 4.204711199e+00 4.204711199e+00 3.155536336e+01 3.155536336e+01 1.54 1.242394934e+01 1.242394934e+01 2.526386866e+01 2.526386866e+01 3.732921968e+00 3.732921968e+00 2.852837670e+01 2.852837670e+01 1.56 1.076411760e+01 1.076411760e+01 2.324152606e+01 2.324152606e+01 3.260821437e+00 3.260821437e+00 2.577227235e+01 2.577227235e+01 1.58 9.268468679e+00 9.268468679e+00 2.124470985e+01 2.124470985e+01 2.757927484e+00 2.757927484e+00 2.327361959e+01 2.327361959e+01 1.60 7.917471560e+00 7.917471560e+00 1.926815119e+01 1.926815119e+01 2.229245717e+00 2.229245717e+00 2.103102753e+01 2.103102753e+01 1.62 6.701906493e+00 6.701906493e+00 1.736475055e+01 1.736475055e+01 1.708047825e+00 1.708047825e+00 1.902802746e+01 1.902802746e+01 1.64 5.621971307e+00 5.621971307e+00 1.559162532e+01 1.559162532e+01 1.227759629e+00 1.227759629e+00 1.723638751e+01 1.723638751e+01 1.66 4.674414139e+00 4.674414139e+00 1.396240431e+01 1.396240431e+01 7.980366271e-01 7.980366271e-01 1.562518886e+01 1.562518886e+01 1.68 3.861758332e+00 3.861758332e+00 1.245269817e+01 1.245269817e+01 4.076614676e-01 4.076614676e-01 1.416426526e+01 1.416426526e+01 1.70 3.172037068e+00 3.172037068e+00 1.104131035e+01 1.104131035e+01 4.558597005e-02 4.558597005e-02 1.280581721e+01 1.280581721e+01 1.72 2.564789056e+00 2.564789056e+00 9.722359423e+00 9.722359423e+00 -2.915389189e-01 -2.915389189e-01 1.150847050e+01 1.150847050e+01 1.74 1.995065994e+00 1.995065994e+00 8.489297445e+00 8.489297445e+00 -6.061509753e-01 -6.061509753e-01 1.025982336e+01 1.025982336e+01 1.76 1.438883934e+00 1.438883934e+00 7.326811518e+00 7.326811518e+00 -9.037838543e-01 -9.037838543e-01 9.065819006e+00 9.065819006e+00 1.78 8.931646835e-01 8.931646835e-01 6.219671114e+00 6.219671114e+00 -1.189531517e+00 -1.189531517e+00 7.939890451e+00 7.939890451e+00 1.80 3.580021838e-01 3.580021838e-01 5.160048193e+00 5.160048193e+00 -1.465314579e+00 -1.465314579e+00 6.897198506e+00 6.897198506e+00 1.82 -1.575298090e-01 -1.575298090e-01 4.155379903e+00 4.155379903e+00 -1.726328253e+00 -1.726328253e+00 5.947484740e+00 5.947484740e+00 1.84 -6.341664320e-01 -6.341664320e-01 3.226178725e+00 3.226178725e+00 -1.961669082e+00 -1.961669082e+00 5.084824442e+00 5.084824442e+00 1.86 -1.049513940e+00 -1.049513940e+00 2.392179130e+00 2.392179130e+00 -2.160830348e+00 -2.160830348e+00 4.299020061e+00 4.299020061e+00 1.88 -1.396131288e+00 -1.396131288e+00 1.657318001e+00 1.657318001e+00 -2.322605958e+00 -2.322605958e+00 3.581011737e+00 3.581011737e+00 1.90 -1.689323458e+00 -1.689323458e+00 1.004271859e+00 1.004271859e+00 -2.457406581e+00 -2.457406581e+00 2.921599606e+00 2.921599606e+00 1.92 -1.947308958e+00 -1.947308958e+00 4.142502204e-01 4.142502204e-01 -2.576408709e+00 -2.576408709e+00 2.310658600e+00 2.310658600e+00 1.94 -2.178127738e+00 -2.178127738e+00 -1.197061679e-01 -1.197061679e-01 -2.684202543e+00 -2.684202543e+00 1.740160792e+00 1.740160792e+00 1.96 -2.381208368e+00 -2.381208368e+00 -5.952169640e-01 -5.952169640e-01 -2.777601966e+00 -2.777601966e+00 1.204646154e+00 1.204646154e+00 1.98 -2.557706568e+00 -2.557706568e+00 -1.011963254e+00 -1.011963254e+00 -2.853685588e+00 -2.853685588e+00 7.015525119e-01 7.015525119e-01 2.00 -2.710618861e+00 -2.710618861e+00 -1.372101377e+00 -1.372101377e+00 -2.910797520e+00 -2.910797520e+00 2.313966187e-01 2.313966187e-01 2.02 -2.842842465e+00 -2.842842465e+00 -1.681079620e+00 -1.681079620e+00 -2.949456414e+00 -2.949456414e+00 -2.031139787e-01 -2.031139787e-01 2.04 -2.956703648e+00 -2.956703648e+00 -1.946575994e+00 -1.946575994e+00 -2.972864961e+00 -2.972864961e+00 -5.985591585e-01 -5.985591585e-01 2.06 -3.053812688e+00 -3.053812688e+00 -2.176091622e+00 -2.176091622e+00 -2.984483582e+00 -2.984483582e+00 -9.551395988e-01 -9.551395988e-01 2.08 -3.135420175e+00 -3.135420175e+00 -2.376912549e+00 -2.376912549e+00 -2.987645569e+00 -2.987645569e+00 -1.279095783e+00 -1.279095783e+00 2.10 -3.202506998e+00 -3.202506998e+00 -2.556209842e+00 -2.556209842e+00 -2.985644183e+00 -2.985644183e+00 -1.575506508e+00 -1.575506508e+00 2.12 -3.256159782e+00 -3.256159782e+00 -2.721407892e+00 -2.721407892e+00 -2.981917545e+00 -2.981917545e+00 -1.843952569e+00 -1.843952569e+00 2.14 -3.298365855e+00 -3.298365855e+00 -2.878689755e+00 -2.878689755e+00 -2.979457319e+00 -2.979457319e+00 -2.080580885e+00 -2.080580885e+00 2.16 -3.332043535e+00 -3.332043535e+00 -3.030495042e+00 -3.030495042e+00 -2.979516734e+00 -2.979516734e+00 -2.287000526e+00 -2.287000526e+00 2.18 -3.360156201e+00 -3.360156201e+00 -3.174431356e+00 -3.174431356e+00 -2.980900179e+00 -2.980900179e+00 -2.471236880e+00 -2.471236880e+00 2.20 -3.385619243e+00 -3.385619243e+00 -3.305200485e+00 -3.305200485e+00 -2.980898206e+00 -2.980898206e+00 -2.641187974e+00 -2.641187974e+00 2.22 -3.410149096e+00 -3.410149096e+00 -3.416777598e+00 -3.416777598e+00 -2.976357936e+00 -2.976357936e+00 -2.801139081e+00 -2.801139081e+00 2.24 -3.431470621e+00 -3.431470621e+00 -3.508654078e+00 -3.508654078e+00 -2.966665173e+00 -2.966665173e+00 -2.950098441e+00 -2.950098441e+00 2.26 -3.447475917e+00 -3.447475917e+00 -3.588279406e+00 -3.588279406e+00 -2.954980521e+00 -2.954980521e+00 -3.087206049e+00 -3.087206049e+00 2.28 -3.458358101e+00 -3.458358101e+00 -3.663590240e+00 -3.663590240e+00 -2.944918632e+00 -2.944918632e+00 -3.212769069e+00 -3.212769069e+00 2.30 -3.464744278e+00 -3.464744278e+00 -3.737982145e+00 -3.737982145e+00 -2.937861629e+00 -2.937861629e+00 -3.326579290e+00 -3.326579290e+00 2.32 -3.468313907e+00 -3.468313907e+00 -3.810271837e+00 -3.810271837e+00 -2.932890297e+00 -2.932890297e+00 -3.427709822e+00 -3.427709822e+00 2.34 -3.471421958e+00 -3.471421958e+00 -3.877245576e+00 -3.877245576e+00 -2.928379310e+00 -2.928379310e+00 -3.514949889e+00 -3.514949889e+00 2.36 -3.476251218e+00 -3.476251218e+00 -3.937401020e+00 -3.937401020e+00 -2.923688285e+00 -2.923688285e+00 -3.585884406e+00 -3.585884406e+00 2.38 -3.484342020e+00 -3.484342020e+00 -3.989320836e+00 -3.989320836e+00 -2.918011539e+00 -2.918011539e+00 -3.637684836e+00 -3.637684836e+00 2.40 -3.495935014e+00 -3.495935014e+00 -4.031006580e+00 -4.031006580e+00 -2.910167672e+00 -2.910167672e+00 -3.668166338e+00 -3.668166338e+00 2.42 -3.509470829e+00 -3.509470829e+00 -4.060821389e+00 -4.060821389e+00 -2.899150805e+00 -2.899150805e+00 -3.676657068e+00 -3.676657068e+00 2.44 -3.521930117e+00 -3.521930117e+00 -4.078739438e+00 -4.078739438e+00 -2.884786763e+00 -2.884786763e+00 -3.666518818e+00 -3.666518818e+00 2.46 -3.528384910e+00 -3.528384910e+00 -4.085249215e+00 -4.085249215e+00 -2.867095407e+00 -2.867095407e+00 -3.644028410e+00 -3.644028410e+00 2.48 -3.523407638e+00 -3.523407638e+00 -4.081099695e+00 -4.081099695e+00 -2.846061829e+00 -2.846061829e+00 -3.616031373e+00 -3.616031373e+00 2.50 -3.502546593e+00 -3.502546593e+00 -4.067047330e+00 -4.067047330e+00 -2.821575628e+00 -2.821575628e+00 -3.587584620e+00 -3.587584620e+00 2.52 -3.467131771e+00 -3.467131771e+00 -4.043776803e+00 -4.043776803e+00 -2.793581979e+00 -2.793581979e+00 -3.561010955e+00 -3.561010955e+00 2.54 -3.423177504e+00 -3.423177504e+00 -4.011926060e+00 -4.011926060e+00 -2.762100412e+00 -2.762100412e+00 -3.536288734e+00 -3.536288734e+00 2.56 -3.377277137e+00 -3.377277137e+00 -3.972126217e+00 -3.972126217e+00 -2.727227490e+00 -2.727227490e+00 -3.512331493e+00 -3.512331493e+00 2.58 -3.333616968e+00 -3.333616968e+00 -3.925048211e+00 -3.925048211e+00 -2.689142840e+00 -2.689142840e+00 -3.487994848e+00 -3.487994848e+00 2.60 -3.293432447e+00 -3.293432447e+00 -3.871444771e+00 -3.871444771e+00 -2.648105052e+00 -2.648105052e+00 -3.463743957e+00 -3.463743957e+00 2.62 -3.255659115e+00 -3.255659115e+00 -3.811805350e+00 -3.811805350e+00 -2.604257971e+00 -2.604257971e+00 -3.441071706e+00 -3.441071706e+00 2.64 -3.218462977e+00 -3.218462977e+00 -3.746091540e+00 -3.746091540e+00 -2.557529902e+00 -2.557529902e+00 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