# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Erhart-P-Albe-K--Si-C-I # implementation = 2005--Erhart-P--Si-C-I--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 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 1.994696258e+03 1.994696258e+03 nan nan 0.58 nan nan nan nan 1.757835102e+03 1.757835102e+03 nan nan 0.60 nan nan nan nan 1.556335392e+03 1.556335392e+03 nan nan 0.62 nan nan nan nan 1.383189504e+03 1.383189504e+03 nan nan 0.64 2.040954081e+03 2.040954081e+03 nan nan 1.231182443e+03 1.231182443e+03 nan nan 0.66 1.826630520e+03 1.826630520e+03 nan nan 1.096205902e+03 1.096205902e+03 nan nan 0.68 1.637921273e+03 1.637921273e+03 nan nan 9.775134017e+02 9.775134017e+02 nan nan 0.70 1.471904022e+03 1.471904022e+03 2.013756534e+03 2.013756534e+03 8.738745409e+02 8.738745409e+02 nan nan 0.72 1.325859988e+03 1.325859988e+03 1.817083541e+03 1.817083541e+03 7.818812511e+02 7.818812511e+02 1.932222006e+03 1.932222006e+03 0.74 1.194579195e+03 1.194579195e+03 1.642356558e+03 1.642356558e+03 7.013987442e+02 7.013987442e+02 1.750204951e+03 1.750204951e+03 0.76 1.075595770e+03 1.075595770e+03 1.486182133e+03 1.486182133e+03 6.300691990e+02 6.300691989e+02 1.587659734e+03 1.587659734e+03 0.78 9.696245931e+02 9.696245931e+02 1.346801427e+03 1.346801427e+03 5.665194132e+02 5.665194132e+02 1.440734521e+03 1.440734521e+03 0.80 8.762319239e+02 8.762319239e+02 1.220470728e+03 1.220470728e+03 5.099447772e+02 5.099447772e+02 1.308983976e+03 1.308983976e+03 0.82 7.922025052e+02 7.922025052e+02 1.107608245e+03 1.107608245e+03 4.604279898e+02 4.604279898e+02 1.190872777e+03 1.190872777e+03 0.84 7.172803149e+02 7.172803149e+02 1.007581296e+03 1.007581296e+03 4.160297703e+02 4.160297703e+02 1.085142395e+03 1.085142395e+03 0.86 6.514070096e+02 6.514070096e+02 9.194728273e+02 9.194728273e+02 3.761929398e+02 3.761929398e+02 9.894010716e+02 9.894010716e+02 0.88 5.930002418e+02 5.930002418e+02 8.411974718e+02 8.411974718e+02 3.409318858e+02 3.409318858e+02 9.025604349e+02 9.025604349e+02 0.90 5.402563847e+02 5.402563847e+02 7.697107578e+02 7.697107578e+02 3.091465727e+02 3.091465727e+02 8.235505250e+02 8.235505250e+02 0.92 4.929248478e+02 4.929248478e+02 7.043432433e+02 7.043432433e+02 2.805328700e+02 2.805328700e+02 7.523818145e+02 7.523818145e+02 0.94 4.508831673e+02 4.508831673e+02 6.444588059e+02 6.444588059e+02 2.545865936e+02 2.545865936e+02 6.882483032e+02 6.882483032e+02 0.96 4.126976039e+02 4.126976039e+02 5.893596453e+02 5.893596453e+02 2.307848697e+02 2.307848697e+02 6.305173580e+02 6.305173580e+02 0.98 3.773604704e+02 3.773604704e+02 5.382261681e+02 5.382261681e+02 2.083432918e+02 2.083432918e+02 5.781435158e+02 5.781435158e+02 1.00 3.445841997e+02 3.445841997e+02 4.914854665e+02 4.914854665e+02 1.876676923e+02 1.876676923e+02 5.307413771e+02 5.307413771e+02 1.02 3.139528825e+02 3.139528825e+02 4.496592195e+02 4.496592195e+02 1.693211941e+02 1.693211941e+02 4.872306201e+02 4.872306201e+02 1.04 2.857479407e+02 2.857479407e+02 4.129953726e+02 4.129953726e+02 1.538632421e+02 1.538632421e+02 4.468562490e+02 4.468562490e+02 1.06 2.600164199e+02 2.600164199e+02 3.798252594e+02 3.798252594e+02 1.407580957e+02 1.407580957e+02 4.096834221e+02 4.096834221e+02 1.08 2.365065843e+02 2.365065843e+02 3.489468140e+02 3.489468140e+02 1.288519054e+02 1.288519054e+02 3.759687481e+02 3.759687481e+02 1.10 2.150686861e+02 2.150686861e+02 3.204688838e+02 3.204688838e+02 1.179747856e+02 1.179747856e+02 3.454448422e+02 3.454448422e+02 1.12 1.950615497e+02 1.950615497e+02 2.945822205e+02 2.945822205e+02 1.080335243e+02 1.080335243e+02 3.175043404e+02 3.175043404e+02 1.14 1.765749195e+02 1.765749195e+02 2.713748643e+02 2.713748643e+02 9.893214654e+01 9.893214654e+01 2.918564854e+02 2.918564854e+02 1.16 1.600681742e+02 1.600681742e+02 2.502893203e+02 2.502893203e+02 9.042006715e+01 9.042006715e+01 2.683517738e+02 2.683517738e+02 1.18 1.456579608e+02 1.456579608e+02 2.300203615e+02 2.300203615e+02 8.211608876e+01 8.211608876e+01 2.468111575e+02 2.468111575e+02 1.20 1.330596383e+02 1.330596383e+02 2.105297463e+02 2.105297463e+02 7.399655772e+01 7.399655772e+01 2.272154321e+02 2.272154321e+02 1.22 1.222348148e+02 1.222348148e+02 1.919859830e+02 1.919859830e+02 6.614486534e+01 6.614486534e+01 2.093142405e+02 2.093142405e+02 1.24 1.123505456e+02 1.123505456e+02 1.744945884e+02 1.744945884e+02 5.856196069e+01 5.856196069e+01 1.929742939e+02 1.929742939e+02 1.26 1.032469381e+02 1.032469381e+02 1.581189348e+02 1.581189348e+02 5.114819338e+01 5.114819338e+01 1.779458984e+02 1.779458984e+02 1.28 9.483320481e+01 9.483320481e+01 1.429484704e+02 1.429484704e+02 4.368994946e+01 4.368994946e+01 1.638928525e+02 1.638928525e+02 1.30 8.689923248e+01 8.689923248e+01 1.291208515e+02 1.291208515e+02 3.585739783e+01 3.585739783e+01 1.505898669e+02 1.505898669e+02 1.32 7.939452508e+01 7.939452508e+01 1.169207586e+02 1.169207586e+02 2.851469369e+01 2.851469369e+01 1.379337447e+02 1.379337447e+02 1.34 7.223552041e+01 7.223552041e+01 1.064320656e+02 1.064320656e+02 2.270824379e+01 2.270824379e+01 1.259596314e+02 1.259596314e+02 1.36 6.535870837e+01 6.535870837e+01 9.752739536e+01 9.752739536e+01 1.903367200e+01 1.903367200e+01 1.146100159e+02 1.146100159e+02 1.38 5.871844123e+01 5.871844123e+01 8.946926890e+01 8.946926890e+01 1.665625079e+01 1.665625079e+01 1.038378064e+02 1.038378064e+02 1.40 5.233516742e+01 5.233516742e+01 8.187033203e+01 8.187033203e+01 1.448767119e+01 1.448767119e+01 9.372536372e+01 9.372536372e+01 1.42 4.620428750e+01 4.620428750e+01 7.478886758e+01 7.478886758e+01 1.251119346e+01 1.251119346e+01 8.443263665e+01 8.443263665e+01 1.44 4.029962821e+01 4.029962821e+01 6.828470359e+01 6.828470359e+01 1.071138862e+01 1.071138862e+01 7.618365534e+01 7.618365534e+01 1.46 3.458298460e+01 3.458298460e+01 6.240690231e+01 6.240690231e+01 9.074035517e+00 9.074035517e+00 6.918082919e+01 6.918082919e+01 1.48 2.906539663e+01 2.906539663e+01 5.717213946e+01 5.717213946e+01 7.586026103e+00 7.586026103e+00 6.335936379e+01 6.335936379e+01 1.50 2.406850231e+01 2.406850231e+01 5.243708144e+01 5.243708144e+01 6.235278207e+00 6.235278207e+00 5.808612906e+01 5.808612906e+01 1.52 2.057353801e+01 2.057353801e+01 4.805507230e+01 4.805507230e+01 5.010655257e+00 5.010655257e+00 5.320723665e+01 5.320723665e+01 1.54 1.824568617e+01 1.824568617e+01 4.400067198e+01 4.400067198e+01 3.901892359e+00 3.901892359e+00 4.871357630e+01 4.871357630e+01 1.56 1.611072469e+01 1.611072469e+01 4.025026633e+01 4.025026633e+01 2.899528222e+00 2.899528222e+00 4.459490382e+01 4.459490382e+01 1.58 1.415397840e+01 1.415397840e+01 3.678193446e+01 3.678193446e+01 1.994842466e+00 1.994842466e+00 4.080374719e+01 4.080374719e+01 1.60 1.236201873e+01 1.236201873e+01 3.357532603e+01 3.357532603e+01 1.179797875e+00 1.179797875e+00 3.719209930e+01 3.719209930e+01 1.62 1.072239005e+01 1.072239005e+01 3.058978968e+01 3.058978968e+01 4.469872019e-01 4.469872019e-01 3.373720067e+01 3.373720067e+01 1.64 9.223540150e+00 9.223540150e+00 2.778062831e+01 2.778062831e+01 -2.104158473e-01 -2.104158473e-01 3.047089238e+01 3.047089238e+01 1.66 7.854755738e+00 7.854755738e+00 2.505735485e+01 2.505735485e+01 -8.568573384e-01 -8.568573384e-01 2.742578947e+01 2.742578947e+01 1.68 6.606102446e+00 6.606102446e+00 2.234087608e+01 2.234087608e+01 -1.546692565e+00 -1.546692565e+00 2.463362763e+01 2.463362763e+01 1.70 5.468369166e+00 5.468369166e+00 1.966940063e+01 1.966940063e+01 -2.256717144e+00 -2.256717144e+00 2.212257164e+01 2.212257164e+01 1.72 4.433016334e+00 4.433016334e+00 1.707650344e+01 1.707650344e+01 -2.982813358e+00 -2.982813358e+00 1.991017291e+01 1.991017291e+01 1.74 3.492127894e+00 3.492127894e+00 1.459206525e+01 1.459206525e+01 -3.743417611e+00 -3.743417611e+00 1.798046810e+01 1.798046810e+01 1.76 2.638366682e+00 2.638366682e+00 1.224915521e+01 1.224915521e+01 -4.562842504e+00 -4.562842504e+00 1.621699267e+01 1.621699267e+01 1.78 1.864932984e+00 1.864932984e+00 1.009320356e+01 1.009320356e+01 -5.404722878e+00 -5.404722878e+00 1.458787291e+01 1.458787291e+01 1.80 1.165526042e+00 1.165526042e+00 8.185748776e+00 8.185748776e+00 -6.058660158e+00 -6.058660158e+00 1.307424839e+01 1.307424839e+01 1.82 5.343083072e-01 5.343083072e-01 6.584697655e+00 6.584697655e+00 -6.245273333e+00 -6.245273333e+00 1.165387354e+01 1.165387354e+01 1.84 -3.412777781e-02 -3.412777781e-02 5.239536734e+00 5.239536734e+00 -6.294151270e+00 -6.294151270e+00 1.031170694e+01 1.031170694e+01 1.86 -5.447906220e-01 -5.447906220e-01 4.193101969e+00 4.193101969e+00 -6.324521822e+00 -6.324521822e+00 9.017072504e+00 9.017072504e+00 1.88 -1.002318141e+00 -1.002318141e+00 3.370810514e+00 3.370810514e+00 -6.338090770e+00 -6.338090770e+00 7.773865220e+00 7.773865220e+00 1.90 -1.413431450e+00 -1.413431450e+00 2.620985372e+00 2.620985372e+00 -6.336437439e+00 -6.336437439e+00 6.587864535e+00 6.587864535e+00 1.92 -1.829367002e+00 -1.829367002e+00 1.937255290e+00 1.937255290e+00 -6.321023333e+00 -6.321023333e+00 5.464345016e+00 5.464345016e+00 1.94 -2.252165257e+00 -2.252165257e+00 1.314790115e+00 1.314790115e+00 -6.293200214e+00 -6.293200214e+00 4.408643147e+00 4.408643147e+00 1.96 -2.661948827e+00 -2.661948827e+00 7.490878192e-01 7.490878192e-01 -6.254217641e+00 -6.254217641e+00 3.427137567e+00 3.427137567e+00 1.98 -3.045154211e+00 -3.045154211e+00 2.359529579e-01 2.359529579e-01 -6.205230014e+00 -6.205230014e+00 2.527018852e+00 2.527018852e+00 2.00 -3.395937450e+00 -3.395937450e+00 -2.285234839e-01 -2.285234839e-01 -6.147303150e+00 -6.147303150e+00 1.708474946e+00 1.708474946e+00 2.02 -3.713819181e+00 -3.713819181e+00 -6.479829412e-01 -6.479829412e-01 -6.081420429e+00 -6.081420429e+00 9.853235952e-01 9.853235952e-01 2.04 -3.995949821e+00 -3.995949821e+00 -1.025816902e+00 -1.025816902e+00 -6.008488524e+00 -6.008488524e+00 3.581566369e-01 3.581566369e-01 2.06 -4.226060390e+00 -4.226060390e+00 -1.365183399e+00 -1.365183399e+00 -5.929342760e+00 -5.929342760e+00 -1.658067433e-01 -1.658067433e-01 2.08 -4.371779515e+00 -4.371779515e+00 -1.669022440e+00 -1.669022440e+00 -5.844752112e+00 -5.844752112e+00 -5.834952011e-01 -5.834952011e-01 2.10 -4.411932669e+00 -4.411932669e+00 -1.940070428e+00 -1.940070428e+00 -5.755423868e+00 -5.755423868e+00 -9.471161924e-01 -9.471161924e-01 2.12 -4.418468516e+00 -4.418468516e+00 -2.180873659e+00 -2.180873659e+00 -5.662007983e+00 -5.662007983e+00 -1.269800691e+00 -1.269800691e+00 2.14 -4.414672453e+00 -4.414672453e+00 -2.393800939e+00 -2.393800939e+00 -5.565101145e+00 -5.565101145e+00 -1.552550203e+00 -1.552550203e+00 2.16 -4.401542330e+00 -4.401542330e+00 -2.581055380e+00 -2.581055380e+00 -5.465250565e+00 -5.465250565e+00 -1.797176113e+00 -1.797176113e+00 2.18 -4.380000935e+00 -4.380000935e+00 -2.744685435e+00 -2.744685435e+00 -5.362957511e+00 -5.362957511e+00 -2.006400558e+00 -2.006400558e+00 2.20 -4.350901156e+00 -4.350901156e+00 -2.886595214e+00 -2.886595214e+00 -5.258680610e+00 -5.258680610e+00 -2.188430153e+00 -2.188430153e+00 2.22 -4.304147776e+00 -4.304147776e+00 -3.011298067e+00 -3.011298067e+00 -5.127083744e+00 -5.127083744e+00 -2.352699536e+00 -2.352699536e+00 2.24 -4.228122479e+00 -4.228122479e+00 -3.118841843e+00 -3.118841843e+00 -4.944880342e+00 -4.944880342e+00 -2.500179925e+00 -2.500179925e+00 2.26 -4.121473642e+00 -4.121473642e+00 -3.204671630e+00 -3.204671630e+00 -4.716096548e+00 -4.716096548e+00 -2.626198187e+00 -2.626198187e+00 2.28 -3.983169721e+00 -3.983169721e+00 -3.264864674e+00 -3.264864674e+00 -4.445445851e+00 -4.445445851e+00 -2.726687206e+00 -2.726687206e+00 2.30 -3.812666265e+00 -3.812666265e+00 -3.296323181e+00 -3.296323181e+00 -4.138315461e+00 -4.138315461e+00 -2.798385240e+00 -2.798385240e+00 2.32 -3.610054026e+00 -3.610054026e+00 -3.296932167e+00 -3.296932167e+00 -3.800746260e+00 -3.800746260e+00 -2.838999678e+00 -2.838999678e+00 2.34 -3.376192323e+00 -3.376192323e+00 -3.266743743e+00 -3.266743743e+00 -3.439399826e+00 -3.439399826e+00 -2.847335998e+00 -2.847335998e+00 2.36 -3.112834427e+00 -3.112834427e+00 -3.200011608e+00 -3.200011608e+00 -3.061505982e+00 -3.061505982e+00 -2.823393863e+00 -2.823393863e+00 2.38 -2.822753742e+00 -2.822753742e+00 -3.086916233e+00 -3.086916233e+00 -2.674784160e+00 -2.674784160e+00 -2.768432394e+00 -2.768432394e+00 2.40 -2.509880446e+00 -2.509880446e+00 -2.919678905e+00 -2.919678905e+00 -2.287331764e+00 -2.287331764e+00 -2.685005210e+00 -2.685005210e+00 2.42 -2.179456329e+00 -2.179456329e+00 -2.693405028e+00 -2.693405028e+00 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