# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb # implementation = 2024--Starikov-S--W-Mo-Nb--LAMMPS--ipr1 # composition = NbW # 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 2024-01-04 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 1.495325891e+12 1.495325891e+12 nan nan 0.86 nan nan nan nan 9.997037159e+11 9.997037159e+11 nan nan 0.88 nan nan nan nan 6.683543717e+11 6.683543717e+11 nan nan 0.90 nan nan nan nan 4.468299791e+11 4.468299791e+11 nan nan 0.92 nan nan nan nan 2.987293048e+11 2.987293048e+11 nan nan 0.94 2.995747014e+11 2.995747014e+11 nan nan 1.997162292e+11 1.997162292e+11 nan nan 0.96 2.002813588e+11 2.002813588e+11 nan nan 1.335207865e+11 1.335207865e+11 nan nan 0.98 1.338985707e+11 1.338985707e+11 nan nan 8.926565404e+10 8.926565404e+10 nan nan 1.00 8.951820514e+10 8.951820514e+10 nan nan 5.967877353e+10 5.967877353e+10 nan nan 1.02 5.984760928e+10 5.984760928e+10 nan nan 3.989839123e+10 3.989839123e+10 nan nan 1.04 4.001126333e+10 4.001126333e+10 nan nan 2.667416807e+10 2.667416807e+10 nan nan 1.06 2.674962761e+10 2.674962761e+10 nan nan 1.783308133e+10 1.783308133e+10 nan nan 1.08 1.788352949e+10 1.788352949e+10 2.384470236e+10 2.384470236e+10 1.192235112e+10 1.192235112e+10 2.384470457e+10 2.384470457e+10 1.10 1.195607823e+10 1.195607823e+10 1.594143586e+10 1.594143586e+10 7.970717883e+09 7.970717883e+09 1.594143700e+10 1.594143700e+10 1.12 7.993266196e+09 7.993266196e+09 1.065768741e+10 1.065768741e+10 5.328843666e+09 5.328843666e+09 1.065768801e+10 1.065768801e+10 1.14 5.343918390e+09 5.343918390e+09 7.125224119e+09 7.125224119e+09 3.562612032e+09 3.562612032e+09 7.125224450e+09 7.125224450e+09 1.16 3.572690256e+09 3.572690256e+09 4.763586831e+09 4.763586831e+09 2.381793397e+09 2.381793397e+09 4.763587026e+09 4.763587026e+09 1.18 2.388531183e+09 2.388531183e+09 3.184708174e+09 3.184708174e+09 1.592354076e+09 1.592354076e+09 3.184708298e+09 3.184708298e+09 1.20 1.596858592e+09 1.596858592e+09 2.129144771e+09 2.129144771e+09 1.064572380e+09 1.064572380e+09 2.129144858e+09 2.129144858e+09 1.22 1.067583837e+09 1.067583837e+09 1.423445118e+09 1.423445118e+09 7.117225596e+08 7.117225596e+08 1.423445184e+09 1.423445184e+09 1.24 7.137358490e+08 7.137358490e+08 9.516478094e+08 9.516478094e+08 4.758239104e+08 4.758239104e+08 9.516478628e+08 9.516478628e+08 1.26 4.771698939e+08 4.771698939e+08 6.362265373e+08 6.362265373e+08 3.181132787e+08 3.181132787e+08 6.362265828e+08 6.362265828e+08 1.28 3.190131416e+08 3.190131416e+08 4.253508661e+08 4.253508661e+08 2.126754468e+08 2.126754468e+08 4.253509063e+08 4.253509063e+08 1.30 2.132770572e+08 2.132770572e+08 2.843694173e+08 2.843694173e+08 1.421847256e+08 1.421847256e+08 2.843694539e+08 2.843694539e+08 1.32 1.425869390e+08 1.425869390e+08 1.901159218e+08 1.901159218e+08 9.505798061e+07 9.505798061e+07 1.901159553e+08 1.901159553e+08 1.34 9.532688655e+07 9.532688655e+07 1.271025133e+08 1.271025133e+08 6.355127876e+07 6.355127876e+07 1.271025440e+08 1.271025440e+08 1.36 6.373106018e+07 6.373106018e+07 8.497474157e+07 8.497474157e+07 4.248739484e+07 4.248739484e+07 8.497476938e+07 8.497476938e+07 1.38 4.260759042e+07 4.260759042e+07 5.681011410e+07 5.681011410e+07 2.840508277e+07 2.840508277e+07 5.681013835e+07 5.681013835e+07 1.40 2.848544109e+07 2.848544109e+07 3.798058025e+07 3.798058025e+07 1.899031732e+07 1.899031732e+07 3.798060164e+07 3.798060164e+07 1.42 1.904404193e+07 1.904404193e+07 2.539204564e+07 2.539204564e+07 1.269605127e+07 1.269605127e+07 2.539206507e+07 2.539206507e+07 1.44 1.273196970e+07 1.273196970e+07 1.697594725e+07 1.697594725e+07 8.488003109e+06 8.488003109e+06 1.697596511e+07 1.697596511e+07 1.46 8.512017294e+06 8.512017294e+06 1.134934206e+07 1.134934206e+07 5.674701371e+06 5.674701371e+06 1.134935848e+07 1.134935848e+07 1.48 5.690757493e+06 5.690757493e+06 7.587660840e+06 7.587660840e+06 3.793861411e+06 3.793861411e+06 7.587675219e+06 7.587675219e+06 1.50 3.804597264e+06 3.804597264e+06 5.072779232e+06 5.072779232e+06 2.536421244e+06 2.536421244e+06 5.072791662e+06 5.072791662e+06 1.52 2.543599717e+06 2.543599717e+06 3.391448076e+06 3.391448076e+06 1.695756245e+06 1.695756245e+06 3.391459476e+06 3.391459476e+06 1.54 1.700556688e+06 1.700556688e+06 2.267389567e+06 2.267389567e+06 1.133727512e+06 1.133727512e+06 2.267399770e+06 2.267399770e+06 1.56 1.136938114e+06 1.136938114e+06 1.515897033e+06 1.515897033e+06 7.579817195e+05 7.579817195e+05 1.515905728e+06 1.515905728e+06 1.58 7.601294303e+05 7.601294303e+05 1.013484402e+06 1.013484402e+06 5.067758421e+05 5.067758421e+05 1.013491780e+06 1.013491780e+06 1.60 5.082130346e+05 5.082130346e+05 6.775949120e+05 6.775949120e+05 3.388315056e+05 3.388315056e+05 6.776011890e+05 6.776011890e+05 1.62 3.397935539e+05 3.397935539e+05 4.530350255e+05 4.530350255e+05 2.265519422e+05 2.265519422e+05 4.530405485e+05 4.530405485e+05 1.64 2.271960058e+05 2.271960058e+05 3.029045703e+05 3.029045703e+05 1.514870641e+05 1.514870641e+05 3.029099451e+05 3.029099451e+05 1.66 1.519184201e+05 1.519184201e+05 2.025340936e+05 2.025340936e+05 1.013021417e+05 1.013021417e+05 2.025395471e+05 2.025395471e+05 1.68 1.015914647e+05 1.015914647e+05 1.354310115e+05 1.354310115e+05 6.775089039e+04 6.775089039e+04 1.354362563e+05 1.354362563e+05 1.70 6.794553648e+04 6.794553648e+04 9.056893605e+04 9.056893605e+04 4.532011931e+04 4.532011931e+04 9.057400622e+04 9.057400622e+04 1.72 4.545149631e+04 4.545149631e+04 6.057612820e+04 6.057612820e+04 3.032395183e+04 3.032395183e+04 6.058101811e+04 6.058101811e+04 1.74 3.041282537e+04 3.041282537e+04 4.052426957e+04 4.052426957e+04 2.029822778e+04 2.029822778e+04 4.052895274e+04 4.052895274e+04 1.76 2.035848332e+04 2.035848332e+04 2.711855587e+04 2.711855587e+04 1.359555377e+04 1.359555377e+04 2.712313494e+04 2.712313494e+04 1.78 1.363637603e+04 1.363637603e+04 1.815635658e+04 1.815635658e+04 9.114616124e+03 9.114616124e+03 1.816052157e+04 1.816052157e+04 1.80 9.142138965e+03 9.142138965e+03 1.216497995e+04 1.216497995e+04 6.119070835e+03 6.119070835e+03 1.216821462e+04 1.216821462e+04 1.82 6.137510004e+03 6.137510004e+03 8.159243090e+03 8.159243090e+03 4.116335739e+03 4.116335739e+03 8.161736836e+03 8.161736836e+03 1.84 4.128913599e+03 4.128913599e+03 5.481067462e+03 5.481067462e+03 2.776947161e+03 2.776947161e+03 5.483220570e+03 5.483220570e+03 1.86 2.786133056e+03 2.786133056e+03 3.690638071e+03 3.690638071e+03 1.880274488e+03 1.880274488e+03 3.692477463e+03 3.692477463e+03 1.88 1.888209169e+03 1.888209169e+03 2.493682449e+03 2.493682449e+03 1.280715301e+03 1.280715301e+03 2.495338714e+03 2.495338714e+03 1.90 1.287805200e+03 1.287805200e+03 1.693436876e+03 1.693436876e+03 8.797343038e+02 8.797343038e+02 1.694972957e+03 1.694972957e+03 1.92 8.863384235e+02 8.863384235e+02 1.158329765e+03 1.158329765e+03 6.114944278e+02 6.114944278e+02 1.159769984e+03 1.159769984e+03 1.94 6.178614239e+02 6.178614239e+02 8.004338097e+02 8.004338097e+02 4.320982037e+02 4.320982037e+02 8.018772319e+02 8.018772319e+02 1.96 4.383004853e+02 4.383004853e+02 5.610322167e+02 5.610322167e+02 3.121830519e+02 3.121830519e+02 5.626127788e+02 5.626127788e+02 1.98 3.182177596e+02 3.182177596e+02 4.009868022e+02 4.009868022e+02 2.320254431e+02 2.320254431e+02 4.026639621e+02 4.026639621e+02 2.00 2.379573910e+02 2.379573910e+02 2.941708995e+02 2.941708995e+02 1.783617797e+02 1.783617797e+02 2.956999651e+02 2.956999651e+02 2.02 1.844330074e+02 1.844330074e+02 2.230546233e+02 2.230546233e+02 1.423939555e+02 1.423939555e+02 2.241952629e+02 2.241952629e+02 2.04 1.488907862e+02 1.488907862e+02 1.758270036e+02 1.758270036e+02 1.183948646e+02 1.183948646e+02 1.764519064e+02 1.764519064e+02 2.06 1.252057936e+02 1.252057936e+02 1.442731646e+02 1.442731646e+02 1.024335218e+02 1.024335218e+02 1.445240092e+02 1.445240092e+02 2.08 1.092110812e+02 1.092110812e+02 1.228828957e+02 1.228828957e+02 9.171411848e+01 9.171411848e+01 1.230828252e+02 1.230828252e+02 2.10 9.720831657e+01 9.720831657e+01 1.083707085e+02 1.083707085e+02 8.436281490e+01 8.436281490e+01 1.085650574e+02 1.085650574e+02 2.12 8.929661656e+01 8.929661656e+01 9.969232190e+01 9.969232190e+01 6.717355068e+01 6.717355068e+01 9.989505933e+01 9.989505933e+01 2.14 8.275565121e+01 8.275565121e+01 9.276772777e+01 9.276772777e+01 4.517295251e+01 4.517295251e+01 9.309690194e+01 9.309690194e+01 2.16 7.840433458e+01 7.840433458e+01 8.834301923e+01 8.834301923e+01 2.853173618e+01 2.853173618e+01 8.880894087e+01 8.880894087e+01 2.18 7.548510594e+01 7.548510594e+01 8.546597463e+01 8.546597463e+01 1.676864386e+01 1.676864386e+01 8.607528541e+01 8.607528541e+01 2.20 7.329359609e+01 7.329359609e+01 8.341148202e+01 8.341148202e+01 9.005144016e+00 9.005144016e+00 8.416414072e+01 8.416414072e+01 2.22 7.160622331e+01 7.160622331e+01 8.198768036e+01 8.198768036e+01 3.932456632e+00 3.932456632e+00 8.285571702e+01 8.285571702e+01 2.24 7.044475245e+01 7.044475245e+01 8.106882528e+01 8.106882528e+01 4.069683961e-01 4.069683961e-01 8.205057214e+01 8.205057214e+01 2.26 6.970623800e+01 6.970623800e+01 8.052627749e+01 8.052627749e+01 -2.125254932e+00 -2.125254932e+00 8.155352746e+01 8.155352746e+01 2.28 6.742313570e+01 6.742313570e+01 8.023882224e+01 8.023882224e+01 -3.666559950e+00 -3.666559950e+00 8.119763315e+01 8.119763315e+01 2.30 3.471242751e+01 3.471242751e+01 8.008590507e+01 8.008590507e+01 -4.458882720e+00 -4.458882720e+00 8.000412942e+01 8.000412942e+01 2.32 1.530041727e+01 1.530041727e+01 7.955448758e+01 7.955448758e+01 -4.895007984e+00 -4.895007984e+00 7.752937805e+01 7.752937805e+01 2.34 4.541156193e+00 4.541156193e+00 7.728821453e+01 7.728821453e+01 -5.221442167e+00 -5.221442167e+00 7.595129523e+01 7.595129523e+01 2.36 -1.001972730e+00 -1.001972730e+00 4.702530899e+01 4.702530899e+01 -5.471599385e+00 -5.471599385e+00 4.064639453e+01 4.064639453e+01 2.38 -3.599128768e+00 -3.599128768e+00 2.293390471e+01 2.293390471e+01 -5.600123711e+00 -5.600123711e+00 1.963766417e+01 1.963766417e+01 2.40 -4.741357774e+00 -4.741357774e+00 8.025769500e+00 8.025769500e+00 -5.677956072e+00 -5.677956072e+00 8.183329475e+00 8.183329475e+00 2.42 -5.216818698e+00 -5.216818698e+00 4.738546326e-01 4.738546326e-01 -5.646849894e+00 -5.646849894e+00 2.070494721e+00 2.070494721e+00 2.44 -5.427987913e+00 -5.427987913e+00 -3.018052261e+00 -3.018052261e+00 -5.415616856e+00 -5.415616856e+00 -1.181971841e+00 -1.181971841e+00 2.46 -5.551220079e+00 -5.551220079e+00 -4.721315254e+00 -4.721315254e+00 -5.189007340e+00 -5.189007340e+00 -2.970788327e+00 -2.970788327e+00 2.48 -5.691094931e+00 -5.691094931e+00 -5.665718841e+00 -5.665718841e+00 -5.035427300e+00 -5.035427300e+00 -4.002657006e+00 -4.002657006e+00 2.50 -5.758135449e+00 -5.758135449e+00 -6.171929956e+00 -6.171929956e+00 -4.952152816e+00 -4.952152816e+00 -4.626798894e+00 -4.626798894e+00 2.52 -5.786076525e+00 -5.786076525e+00 -6.523003973e+00 -6.523003973e+00 -4.885595524e+00 -4.885595524e+00 -5.038273190e+00 -5.038273190e+00 2.54 -5.848745104e+00 -5.848745104e+00 -6.840612145e+00 -6.840612145e+00 -4.843534626e+00 -4.843534626e+00 -5.365934183e+00 -5.365934183e+00 2.56 -5.945248989e+00 -5.945248989e+00 -7.136185951e+00 -7.136185951e+00 -4.868927594e+00 -4.868927594e+00 -5.700835925e+00 -5.700835925e+00 2.58 -6.038831917e+00 -6.038831917e+00 -7.432636122e+00 -7.432636122e+00 -4.913316427e+00 -4.913316427e+00 -6.089882102e+00 -6.089882102e+00 2.60 -6.129746389e+00 -6.129746389e+00 -7.686304542e+00 -7.686304542e+00 -4.948295349e+00 -4.948295349e+00 -6.503428898e+00 -6.503428898e+00 2.62 -6.235107625e+00 -6.235107625e+00 -7.871764082e+00 -7.871764082e+00 -4.966574131e+00 -4.966574131e+00 -6.859279126e+00 -6.859279126e+00 2.64 -6.378282481e+00 -6.378282481e+00 -7.993088483e+00 -7.993088483e+00 -4.979458674e+00 -4.979458674e+00 -7.104713181e+00 -7.104713181e+00 2.66 -6.568532310e+00 -6.568532310e+00 -8.060648056e+00 -8.060648056e+00 -4.998131467e+00 -4.998131467e+00 -7.222592834e+00 -7.222592834e+00 2.68 -6.764964788e+00 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