# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Erhart-P-Albe-K--Si-C-II # implementation = 2005--Erhart-P--Si-C-II--LAMMPS--ipr1 # composition = CSi # 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 2.113280295e+03 2.113280295e+03 nan nan 0.58 nan nan nan nan 1.864126373e+03 1.864126373e+03 nan nan 0.60 nan nan nan nan 1.650502425e+03 1.650502425e+03 nan nan 0.62 nan nan nan nan 1.466661802e+03 1.466661802e+03 nan nan 0.64 nan nan nan nan 1.309456950e+03 1.309456950e+03 nan nan 0.66 1.939107542e+03 1.939107542e+03 nan nan 1.168442503e+03 1.168442503e+03 nan nan 0.68 1.739603446e+03 1.739603446e+03 nan nan 1.040950040e+03 1.040950040e+03 nan nan 0.70 1.563092805e+03 1.563092805e+03 nan nan 9.293045834e+02 9.293045834e+02 nan nan 0.72 1.408599250e+03 1.408599250e+03 1.926582180e+03 1.926582180e+03 8.322599783e+02 8.322599783e+02 2.046205344e+03 2.046205344e+03 0.74 1.272911550e+03 1.272911550e+03 1.743297323e+03 1.743297323e+03 7.470585167e+02 7.470585167e+02 1.854227429e+03 1.854227429e+03 0.76 1.148356703e+03 1.148356703e+03 1.579639058e+03 1.579639058e+03 6.729174331e+02 6.729174331e+02 1.683212497e+03 1.683212497e+03 0.78 1.034698945e+03 1.034698945e+03 1.432281175e+03 1.432281175e+03 6.063230995e+02 6.063230995e+02 1.530613276e+03 1.530613276e+03 0.80 9.333400766e+02 9.333400766e+02 1.299576500e+03 1.299576500e+03 5.454643216e+02 5.454643216e+02 1.392522671e+03 1.392522671e+03 0.82 8.439651145e+02 8.439651145e+02 1.179868378e+03 1.179868378e+03 4.913014550e+02 4.913014550e+02 1.267819527e+03 1.267819527e+03 0.84 7.646618371e+02 7.646618371e+02 1.073576881e+03 1.073576881e+03 4.442448554e+02 4.442448554e+02 1.155266303e+03 1.155266303e+03 0.86 6.951485176e+02 6.951485176e+02 9.796494476e+02 9.796494476e+02 4.027695761e+02 4.027695761e+02 1.054099709e+03 1.054099709e+03 0.88 6.349742200e+02 6.349742200e+02 8.967826818e+02 8.967826818e+02 3.655852194e+02 3.655852194e+02 9.620237347e+02 9.620237347e+02 0.90 5.799187536e+02 5.799187536e+02 8.212800610e+02 8.212800610e+02 3.314312515e+02 3.314312515e+02 8.784074470e+02 8.784074470e+02 0.92 5.293575326e+02 5.293575326e+02 7.519017288e+02 7.519017288e+02 3.004127064e+02 3.004127064e+02 8.025659278e+02 8.025659278e+02 0.94 4.836797391e+02 4.836797391e+02 6.886114706e+02 6.886114706e+02 2.726474107e+02 2.726474107e+02 7.345833111e+02 7.345833111e+02 0.96 4.428656829e+02 4.428656829e+02 6.305858194e+02 6.305858194e+02 2.474652122e+02 2.474652122e+02 6.736142020e+02 6.736142020e+02 0.98 4.062319264e+02 4.062319264e+02 5.775022020e+02 5.775022020e+02 2.245634447e+02 2.245634447e+02 6.181543730e+02 6.181543730e+02 1.00 3.719068487e+02 3.719068487e+02 5.284661903e+02 5.284661903e+02 2.031042232e+02 2.031042232e+02 5.679534035e+02 5.679534035e+02 1.02 3.392561979e+02 3.392561979e+02 4.838109775e+02 4.838109775e+02 1.833948202e+02 1.833948202e+02 5.221471685e+02 5.221471685e+02 1.04 3.087144941e+02 3.087144941e+02 4.440533930e+02 4.440533930e+02 1.660042946e+02 1.660042946e+02 4.799329259e+02 4.799329259e+02 1.06 2.806009134e+02 2.806009134e+02 4.085591004e+02 4.085591004e+02 1.508174673e+02 1.508174673e+02 4.407108509e+02 4.407108509e+02 1.08 2.550971439e+02 2.550971439e+02 3.766911948e+02 3.766911948e+02 1.378462263e+02 1.378462263e+02 4.045099606e+02 4.045099606e+02 1.10 2.319217033e+02 2.319217033e+02 3.469677583e+02 3.469677583e+02 1.263894273e+02 1.263894273e+02 3.714170851e+02 3.714170851e+02 1.12 2.109628984e+02 2.109628984e+02 3.192235974e+02 3.192235974e+02 1.158988556e+02 1.158988556e+02 3.414524226e+02 3.414524226e+02 1.14 1.920243252e+02 1.920243252e+02 2.937558683e+02 2.937558683e+02 1.062778188e+02 1.062778188e+02 3.143703645e+02 3.143703645e+02 1.16 1.748283187e+02 1.748283187e+02 2.704584011e+02 2.704584011e+02 9.726406801e+01 9.726406801e+01 2.894733326e+02 2.894733326e+02 1.18 1.593245315e+02 1.593245315e+02 2.487430435e+02 2.487430435e+02 8.851575444e+01 8.851575444e+01 2.666735777e+02 2.666735777e+02 1.20 1.450564352e+02 1.450564352e+02 2.282802087e+02 2.282802087e+02 8.003849870e+01 8.003849870e+01 2.459549522e+02 2.459549522e+02 1.22 1.323009967e+02 1.323009967e+02 2.086094145e+02 2.086094145e+02 7.172879622e+01 7.172879622e+01 2.270005185e+02 2.270005185e+02 1.24 1.212357134e+02 1.212357134e+02 1.898085258e+02 1.898085258e+02 6.356484234e+01 6.356484234e+01 2.096682320e+02 2.096682320e+02 1.26 1.116095824e+02 1.116095824e+02 1.719548890e+02 1.719548890e+02 5.544516405e+01 5.544516405e+01 1.935176331e+02 1.935176331e+02 1.28 1.027172126e+02 1.027172126e+02 1.551523201e+02 1.551523201e+02 4.712392893e+01 4.712392893e+01 1.782271655e+02 1.782271655e+02 1.30 9.428235898e+01 9.428235898e+01 1.396695258e+02 1.396695258e+02 3.834936532e+01 3.834936532e+01 1.637855585e+02 1.637855585e+02 1.32 8.625341298e+01 8.625341298e+01 1.260631219e+02 1.260631219e+02 3.024323353e+01 3.024323353e+01 1.502397027e+02 1.502397027e+02 1.34 7.855189569e+01 7.855189569e+01 1.145414794e+02 1.145414794e+02 2.393798848e+01 2.393798848e+01 1.374374149e+02 1.374374149e+02 1.36 7.119536425e+01 7.119536425e+01 1.051586841e+02 1.051586841e+02 2.002256539e+01 2.002256539e+01 1.252805099e+02 1.252805099e+02 1.38 6.419035148e+01 6.419035148e+01 9.702185526e+01 9.702185526e+01 1.752839272e+01 1.752839272e+01 1.138063670e+02 1.138063670e+02 1.40 5.742117921e+01 5.742117921e+01 8.929588380e+01 8.929588380e+01 1.525169275e+01 1.525169275e+01 1.029348851e+02 1.029348851e+02 1.42 5.083766735e+01 5.083766735e+01 8.193688293e+01 8.193688293e+01 1.317529831e+01 1.317529831e+01 9.278022630e+01 9.278022630e+01 1.44 4.441562941e+01 4.441562941e+01 7.499957223e+01 7.499957223e+01 1.128335292e+01 1.128335292e+01 8.361851791e+01 8.361851791e+01 1.46 3.811504643e+01 3.811504643e+01 6.854127979e+01 6.854127979e+01 9.561211579e+00 9.561211579e+00 7.579282113e+01 7.579282113e+01 1.48 3.196483472e+01 3.196483472e+01 6.261303213e+01 6.261303213e+01 7.995349003e+00 7.995349003e+00 6.925017919e+01 6.925017919e+01 1.50 2.645056179e+01 2.645056179e+01 5.724982884e+01 5.724982884e+01 6.573274899e+00 6.573274899e+00 6.333859045e+01 6.333859045e+01 1.52 2.266867495e+01 2.266867495e+01 5.245890573e+01 5.245890573e+01 5.283455615e+00 5.283455615e+00 5.804831011e+01 5.804831011e+01 1.54 2.018685230e+01 2.018685230e+01 4.815725698e+01 4.815725698e+01 4.115241750e+00 4.115241750e+00 5.331095883e+01 5.331095883e+01 1.56 1.791155672e+01 1.791155672e+01 4.417735401e+01 4.417735401e+01 3.058801246e+00 3.058801246e+00 4.896534463e+01 4.896534463e+01 1.58 1.582255980e+01 1.582255980e+01 4.049060927e+01 4.049060927e+01 2.105057538e+00 2.105057538e+00 4.498963427e+01 4.498963427e+01 1.60 1.390610920e+01 1.390610920e+01 3.707628104e+01 3.707628104e+01 1.245632394e+00 1.245632394e+00 4.133686878e+01 4.133686878e+01 1.62 1.214942379e+01 1.214942379e+01 3.389332391e+01 3.389332391e+01 4.727930719e-01 4.727930719e-01 3.792124211e+01 3.792124211e+01 1.64 1.054062649e+01 1.054062649e+01 3.089664662e+01 3.089664662e+01 -2.205965283e-01 -2.205965283e-01 3.462369228e+01 3.462369228e+01 1.66 9.068681648e+00 9.068681648e+00 2.807557035e+01 2.807557035e+01 -8.411210196e-01 -8.411210196e-01 3.145871195e+01 3.145871195e+01 1.68 7.723336764e+00 7.723336764e+00 2.541713572e+01 2.541713572e+01 -1.394855274e+00 -1.394855274e+00 2.845906495e+01 2.845906495e+01 1.70 6.495068179e+00 6.495068179e+00 2.284843427e+01 2.284843427e+01 -1.929470681e+00 -1.929470681e+00 2.565629741e+01 2.565629741e+01 1.72 5.375030500e+00 5.375030500e+00 2.026173566e+01 2.026173566e+01 -2.515835001e+00 -2.515835001e+00 2.307791032e+01 2.307791032e+01 1.74 4.355009500e+00 4.355009500e+00 1.769043539e+01 1.769043539e+01 -3.125617808e+00 -3.125617808e+00 2.074503483e+01 2.074503483e+01 1.76 3.427378238e+00 3.427378238e+00 1.517388057e+01 1.517388057e+01 -3.737458097e+00 -3.737458097e+00 1.866951084e+01 1.866951084e+01 1.78 2.585056208e+00 2.585056208e+00 1.275621233e+01 1.275621233e+01 -4.343232097e+00 -4.343232097e+00 1.685018444e+01 1.685018444e+01 1.80 1.821471278e+00 1.821471278e+00 1.049544757e+01 1.049544757e+01 -4.942605808e+00 -4.942605808e+00 1.522756740e+01 1.522756740e+01 1.82 1.130524259e+00 1.130524259e+00 8.474473463e+00 8.474473463e+00 -5.521520368e+00 -5.521520368e+00 1.370466670e+01 1.370466670e+01 1.84 5.065558972e-01 5.065558972e-01 6.798961563e+00 6.798961563e+00 -6.015886213e+00 -6.015886213e+00 1.227441059e+01 1.227441059e+01 1.86 -5.568385234e-02 -5.568385234e-02 5.561433492e+00 5.561433492e+00 -6.301698254e+00 -6.301698254e+00 1.093122292e+01 1.093122292e+01 1.88 -5.610644464e-01 -5.610644464e-01 4.660692084e+00 4.660692084e+00 -6.338090770e+00 -6.338090770e+00 9.666997438e+00 9.666997438e+00 1.90 -1.014101399e+00 -1.014101399e+00 3.845117007e+00 3.845117007e+00 -6.336437439e+00 -6.336437439e+00 8.448593297e+00 8.448593297e+00 1.92 -1.418981093e+00 -1.418981093e+00 3.098543088e+00 3.098543088e+00 -6.321023333e+00 -6.321023333e+00 7.270130061e+00 7.270130061e+00 1.94 -1.779583882e+00 -1.779583882e+00 2.416049284e+00 2.416049284e+00 -6.293200214e+00 -6.293200214e+00 6.138347816e+00 6.138347816e+00 1.96 -2.122564586e+00 -2.122564586e+00 1.793041985e+00 1.793041985e+00 -6.254217641e+00 -6.254217641e+00 5.061777227e+00 5.061777227e+00 1.98 -2.489510583e+00 -2.489510583e+00 1.225233944e+00 1.225233944e+00 -6.205230014e+00 -6.205230014e+00 4.051573750e+00 4.051573750e+00 2.00 -2.859363707e+00 -2.859363707e+00 7.086245336e-01 7.086245336e-01 -6.147303150e+00 -6.147303150e+00 3.122446157e+00 3.122446157e+00 2.02 -3.211279356e+00 -3.211279356e+00 2.394812562e-01 2.394812562e-01 -6.081420429e+00 -6.081420429e+00 2.292638967e+00 2.292638967e+00 2.04 -3.529475518e+00 -3.529475518e+00 -1.856775775e-01 -1.856775775e-01 -6.008488524e+00 -6.008488524e+00 1.576540533e+00 1.576540533e+00 2.06 -3.804348807e+00 -3.804348807e+00 -5.700990688e-01 -5.700990688e-01 -5.929342760e+00 -5.929342760e+00 9.815318150e-01 9.815318150e-01 2.08 -4.031482214e+00 -4.031482214e+00 -9.168109241e-01 -9.168109241e-01 -5.844752112e+00 -5.844752112e+00 5.093610008e-01 5.093610008e-01 2.10 -4.208625459e+00 -4.208625459e+00 -1.228635683e+00 -1.228635683e+00 -5.755423868e+00 -5.755423868e+00 9.388041182e-02 9.388041182e-02 2.12 -4.332265827e+00 -4.332265827e+00 -1.508204043e+00 -1.508204043e+00 -5.662007983e+00 -5.662007983e+00 -2.864416859e-01 -2.864416859e-01 2.14 -4.397121723e+00 -4.397121723e+00 -1.757967337e+00 -1.757967337e+00 -5.565101145e+00 -5.565101145e+00 -6.309454596e-01 -6.309454596e-01 2.16 -4.401542330e+00 -4.401542330e+00 -1.980209216e+00 -1.980209216e+00 -5.465250565e+00 -5.465250565e+00 -9.395427859e-01 -9.395427859e-01 2.18 -4.380000935e+00 -4.380000935e+00 -2.177056589e+00 -2.177056589e+00 -5.362957511e+00 -5.362957511e+00 -1.212791382e+00 -1.212791382e+00 2.20 -4.350901156e+00 -4.350901156e+00 -2.350489867e+00 -2.350489867e+00 -5.258680610e+00 -5.258680610e+00 -1.451917992e+00 -1.451917992e+00 2.22 -4.304147776e+00 -4.304147776e+00 -2.506093115e+00 -2.506093115e+00 -5.127083744e+00 -5.127083744e+00 -1.664062329e+00 -1.664062329e+00 2.24 -4.228122479e+00 -4.228122479e+00 -2.644776035e+00 -2.644776035e+00 -4.944880342e+00 -4.944880342e+00 -1.852218123e+00 -1.852218123e+00 2.26 -4.121473642e+00 -4.121473642e+00 -2.761772361e+00 -2.761772361e+00 -4.716096548e+00 -4.716096548e+00 -2.014789167e+00 -2.014789167e+00 2.28 -3.983169721e+00 -3.983169721e+00 -2.852979980e+00 -2.852979980e+00 -4.445445851e+00 -4.445445851e+00 -2.152665479e+00 -2.152665479e+00 2.30 -3.812666265e+00 -3.812666265e+00 -2.915149652e+00 -2.915149652e+00 -4.138315461e+00 -4.138315461e+00 -2.262601782e+00 -2.262601782e+00 2.32 -3.610054026e+00 -3.610054026e+00 -2.946040676e+00 -2.946040676e+00 -3.800746260e+00 -3.800746260e+00 -2.342192901e+00 -2.342192901e+00 2.34 -3.376192323e+00 -3.376192323e+00 -2.944543732e+00 -2.944543732e+00 -3.439399826e+00 -3.439399826e+00 -2.390174131e+00 -2.390174131e+00 2.36 -3.112834427e+00 -3.112834427e+00 -2.910772198e+00 -2.910772198e+00 -3.061505982e+00 -3.061505982e+00 -2.406514071e+00 -2.406514071e+00 2.38 -2.822753742e+00 -2.822753742e+00 -2.846123067e+00 -2.846123067e+00 -2.674784160e+00 -2.674784160e+00 -2.392477088e+00 -2.392477088e+00 2.40 -2.509880446e+00 -2.509880446e+00 -2.753836853e+00 -2.753836853e+00 -2.287331764e+00 -2.287331764e+00 -2.350654352e+00 -2.350654352e+00 2.42 -2.179456329e+00 -2.179456329e+00 -2.630539478e+00 -2.630539478e+00 -1.907473114e+00 -1.907473114e+00 -2.284956403e+00 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