# 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 = MoNb # 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 2.084998502e+03 2.084998502e+03 nan nan 0.86 nan nan nan nan 1.873262227e+03 1.873262227e+03 nan nan 0.88 nan nan nan nan 1.685853028e+03 1.685853028e+03 nan nan 0.90 nan nan nan nan 1.520093528e+03 1.520093528e+03 nan nan 0.92 nan nan nan nan 1.373402823e+03 1.373402823e+03 nan nan 0.94 1.981218883e+03 1.981218883e+03 nan nan 1.243169549e+03 1.243169549e+03 nan nan 0.96 1.785144946e+03 1.785144946e+03 nan nan 1.127456507e+03 1.127456507e+03 nan nan 0.98 1.610748398e+03 1.610748398e+03 nan nan 1.024699776e+03 1.024699776e+03 nan nan 1.00 1.455396517e+03 1.455396517e+03 nan nan 9.332701900e+02 9.332701900e+02 nan nan 1.02 1.317207127e+03 1.317207127e+03 nan nan 8.521019922e+02 8.521019922e+02 nan nan 1.04 1.194690022e+03 1.194690022e+03 nan nan 7.795122734e+02 7.795122734e+02 nan nan 1.06 1.085554123e+03 1.085554123e+03 nan nan 7.149184279e+02 7.149184279e+02 nan nan 1.08 9.880115286e+02 9.880115286e+02 1.395820423e+03 1.395820423e+03 6.576844169e+02 6.576844169e+02 1.532066518e+03 1.532066518e+03 1.10 9.010456461e+02 9.010456461e+02 1.268467186e+03 1.268467186e+03 6.069590410e+02 6.069590410e+02 1.389172651e+03 1.389172651e+03 1.12 8.234590265e+02 8.234590265e+02 1.154941403e+03 1.154941403e+03 5.617269791e+02 5.617269791e+02 1.261295845e+03 1.261295845e+03 1.14 7.542176511e+02 7.542176511e+02 1.052973084e+03 1.052973084e+03 5.208869734e+02 5.208869734e+02 1.146553669e+03 1.146553669e+03 1.16 6.920594198e+02 6.920594198e+02 9.609943782e+02 9.609943782e+02 4.839339926e+02 4.839339926e+02 1.044165784e+03 1.044165784e+03 1.18 6.367123358e+02 6.367123358e+02 8.781141886e+02 8.781141886e+02 4.504989016e+02 4.504989016e+02 9.533541703e+02 9.533541703e+02 1.20 5.869009490e+02 5.869009490e+02 8.035409355e+02 8.035409355e+02 4.201469961e+02 4.201469961e+02 8.722846806e+02 8.722846806e+02 1.22 5.428142704e+02 5.428142704e+02 7.368392093e+02 7.368392093e+02 3.929162042e+02 3.929162042e+02 7.998841096e+02 7.998841096e+02 1.24 5.031647403e+02 5.031647403e+02 6.771362953e+02 6.771362953e+02 3.684799530e+02 3.684799530e+02 7.348403891e+02 7.348403891e+02 1.26 4.674891718e+02 4.674891718e+02 6.236679249e+02 6.236679249e+02 3.464247364e+02 3.464247364e+02 6.761730601e+02 6.761730601e+02 1.28 4.354269642e+02 4.354269642e+02 5.757095733e+02 5.757095733e+02 3.265623168e+02 3.265623168e+02 6.231104904e+02 6.231104904e+02 1.30 4.066781092e+02 4.066781092e+02 5.324799313e+02 5.324799313e+02 3.086045646e+02 3.086045646e+02 5.754307689e+02 5.754307689e+02 1.32 3.806144593e+02 3.806144593e+02 4.937529014e+02 4.937529014e+02 2.924684666e+02 2.924684666e+02 5.325057628e+02 5.325057628e+02 1.34 3.572556372e+02 3.572556372e+02 4.590400588e+02 4.590400588e+02 2.779508416e+02 2.779508416e+02 4.939399483e+02 4.939399483e+02 1.36 3.361880124e+02 3.361880124e+02 4.277852395e+02 4.277852395e+02 2.647365137e+02 2.647365137e+02 4.594969176e+02 4.594969176e+02 1.38 3.170413185e+02 3.170413185e+02 3.997853593e+02 3.997853593e+02 2.528012345e+02 2.528012345e+02 4.286615280e+02 4.286615280e+02 1.40 2.997745868e+02 2.997745868e+02 3.745902071e+02 3.745902071e+02 2.420293874e+02 2.420293874e+02 4.008080240e+02 4.008080240e+02 1.42 2.843640821e+02 2.843640821e+02 3.517854381e+02 3.517854381e+02 2.322250673e+02 2.322250673e+02 3.755291965e+02 3.755291965e+02 1.44 2.705637859e+02 2.705637859e+02 3.312013099e+02 3.312013099e+02 2.233535854e+02 2.233535854e+02 3.528138693e+02 3.528138693e+02 1.46 2.582178763e+02 2.582178763e+02 3.125858051e+02 3.125858051e+02 2.153279170e+02 2.153279170e+02 3.322695957e+02 3.322695957e+02 1.48 2.472327559e+02 2.472327559e+02 2.960374819e+02 2.960374819e+02 2.081123535e+02 2.081123535e+02 3.136658333e+02 3.136658333e+02 1.50 2.373795331e+02 2.373795331e+02 2.810946610e+02 2.810946610e+02 2.016199128e+02 2.016199128e+02 2.968489905e+02 2.968489905e+02 1.52 2.284679298e+02 2.284679298e+02 2.675047280e+02 2.675047280e+02 1.956969385e+02 1.956969385e+02 2.816875886e+02 2.816875886e+02 1.54 2.204238861e+02 2.204238861e+02 2.552291757e+02 2.552291757e+02 1.903278975e+02 1.903278975e+02 2.679748354e+02 2.679748354e+02 1.56 2.130562742e+02 2.130562742e+02 2.442237052e+02 2.442237052e+02 1.855087781e+02 1.855087781e+02 2.557038218e+02 2.557038218e+02 1.58 2.063105737e+02 2.063105737e+02 2.342602672e+02 2.342602672e+02 1.811715582e+02 1.811715582e+02 2.445862438e+02 2.445862438e+02 1.60 2.002483957e+02 2.002483957e+02 2.252678799e+02 2.252678799e+02 1.772347163e+02 1.772347163e+02 2.346933331e+02 2.346933331e+02 1.62 1.947992304e+02 1.947992304e+02 2.171501132e+02 2.171501132e+02 1.736733296e+02 1.736733296e+02 2.258613988e+02 2.258613988e+02 1.64 1.898136067e+02 1.898136067e+02 2.098491586e+02 2.098491586e+02 1.704608781e+02 1.704608781e+02 2.178454782e+02 2.178454782e+02 1.66 1.853004833e+02 1.853004833e+02 2.032304684e+02 2.032304684e+02 1.675382504e+02 1.675382504e+02 2.106585334e+02 2.106585334e+02 1.68 1.812333098e+02 1.812333098e+02 1.971770387e+02 1.971770387e+02 1.648598384e+02 1.648598384e+02 2.040656308e+02 2.040656308e+02 1.70 1.775235706e+02 1.775235706e+02 1.917373313e+02 1.917373313e+02 1.624756070e+02 1.624756070e+02 1.981440533e+02 1.981440533e+02 1.72 1.740749075e+02 1.740749075e+02 1.869719701e+02 1.869719701e+02 1.604038103e+02 1.604038103e+02 1.927290439e+02 1.927290439e+02 1.74 1.708740394e+02 1.708740394e+02 1.827886691e+02 1.827886691e+02 1.585911069e+02 1.585911069e+02 1.878811339e+02 1.878811339e+02 1.76 1.679484802e+02 1.679484802e+02 1.790633171e+02 1.790633171e+02 1.569947498e+02 1.569947498e+02 1.836199608e+02 1.836199608e+02 1.78 1.652940552e+02 1.652940552e+02 1.757490875e+02 1.757490875e+02 1.555811545e+02 1.555811545e+02 1.798060763e+02 1.798060763e+02 1.80 1.629123072e+02 1.629123072e+02 1.728158932e+02 1.728158932e+02 1.543164337e+02 1.543164337e+02 1.763273938e+02 1.763273938e+02 1.82 1.607910065e+02 1.607910065e+02 1.701213739e+02 1.701213739e+02 1.455704899e+02 1.455704899e+02 1.731986381e+02 1.731986381e+02 1.84 1.589026146e+02 1.589026146e+02 1.676645448e+02 1.676645448e+02 1.349884846e+02 1.349884846e+02 1.704034489e+02 1.704034489e+02 1.86 1.571939639e+02 1.571939639e+02 1.654439571e+02 1.654439571e+02 1.242480083e+02 1.242480083e+02 1.678680434e+02 1.678680434e+02 1.88 1.556232211e+02 1.556232211e+02 1.634306214e+02 1.634306214e+02 1.136637287e+02 1.136637287e+02 1.655527033e+02 1.655527033e+02 1.90 1.542005302e+02 1.542005302e+02 1.616086591e+02 1.616086591e+02 1.051443417e+02 1.051443417e+02 1.634224517e+02 1.634224517e+02 1.92 1.529028471e+02 1.529028471e+02 1.599590948e+02 1.599590948e+02 9.869378725e+01 9.869378725e+01 1.615071916e+02 1.615071916e+02 1.94 1.517326807e+02 1.517326807e+02 1.584620593e+02 1.584620593e+02 9.377697168e+01 9.377697168e+01 1.598188153e+02 1.598188153e+02 1.96 1.507161100e+02 1.507161100e+02 1.570985524e+02 1.570985524e+02 8.894353973e+01 8.894353973e+01 1.583343184e+02 1.583343184e+02 1.98 1.498408971e+02 1.498408971e+02 1.558500496e+02 1.558500496e+02 6.386856167e+01 6.386856167e+01 1.569926771e+02 1.569926771e+02 2.00 1.490882142e+02 1.490882142e+02 1.547257666e+02 1.547257666e+02 4.307486776e+01 4.307486776e+01 1.557640242e+02 1.557640242e+02 2.02 1.483549149e+02 1.483549149e+02 1.535960589e+02 1.535960589e+02 2.696961378e+01 2.696961378e+01 1.545264082e+02 1.545264082e+02 2.04 1.478187838e+02 1.478187838e+02 1.527040800e+02 1.527040800e+02 1.678667232e+01 1.678667232e+01 1.535709591e+02 1.535709591e+02 2.06 1.399164601e+02 1.399164601e+02 1.519032094e+02 1.519032094e+02 9.626901354e+00 9.626901354e+00 1.528107311e+02 1.528107311e+02 2.08 1.278816522e+02 1.278816522e+02 1.511638860e+02 1.511638860e+02 5.102518550e+00 5.102518550e+00 1.522023267e+02 1.522023267e+02 2.10 1.000341706e+02 1.000341706e+02 1.505425577e+02 1.505425577e+02 1.869570332e+00 1.869570332e+00 1.517124663e+02 1.517124663e+02 2.12 7.250476943e+01 7.250476943e+01 1.500420066e+02 1.500420066e+02 -4.801535987e-01 -4.801535987e-01 1.513197076e+02 1.513197076e+02 2.14 5.150111596e+01 5.150111596e+01 1.496151029e+02 1.496151029e+02 -2.116291872e+00 -2.116291872e+00 1.509739553e+02 1.509739553e+02 2.16 3.547497025e+01 3.547497025e+01 1.491994511e+02 1.491994511e+02 -3.146663649e+00 -3.146663649e+00 1.506280290e+02 1.506280290e+02 2.18 2.398619574e+01 2.398619574e+01 1.487765698e+02 1.487765698e+02 -3.695919156e+00 -3.695919156e+00 1.502358072e+02 1.502358072e+02 2.20 1.609487271e+01 1.609487271e+01 1.346670071e+02 1.346670071e+02 -3.982409131e+00 -3.982409131e+00 1.498002772e+02 1.498002772e+02 2.22 9.802497632e+00 9.802497632e+00 1.222949643e+02 1.222949643e+02 -4.146181451e+00 -4.146181451e+00 1.493468770e+02 1.493468770e+02 2.24 4.969410046e+00 4.969410046e+00 1.130370790e+02 1.130370790e+02 -4.284165889e+00 -4.284165889e+00 1.488606036e+02 1.488606036e+02 2.26 1.271381112e+00 1.271381112e+00 1.027816069e+02 1.027816069e+02 -4.449123450e+00 -4.449123450e+00 1.355196570e+02 1.355196570e+02 2.28 -1.283026126e+00 -1.283026126e+00 8.728747467e+01 8.728747467e+01 -4.616754986e+00 -4.616754986e+00 1.129086212e+02 1.129086212e+02 2.30 -2.839478308e+00 -2.839478308e+00 7.375250100e+01 7.375250100e+01 -4.771041006e+00 -4.771041006e+00 8.699470987e+01 8.699470987e+01 2.32 -3.722055946e+00 -3.722055946e+00 5.946094512e+01 5.946094512e+01 -4.902004752e+00 -4.902004752e+00 6.270068891e+01 6.270068891e+01 2.34 -4.240531198e+00 -4.240531198e+00 4.439846016e+01 4.439846016e+01 -5.009085521e+00 -5.009085521e+00 4.312434462e+01 4.312434462e+01 2.36 -4.569875017e+00 -4.569875017e+00 2.990544895e+01 2.990544895e+01 -5.078939995e+00 -5.078939995e+00 2.889042962e+01 2.889042962e+01 2.38 -4.803379046e+00 -4.803379046e+00 1.754079092e+01 1.754079092e+01 -5.129504497e+00 -5.129504497e+00 1.938338194e+01 1.938338194e+01 2.40 -5.002905485e+00 -5.002905485e+00 8.151037433e+00 8.151037433e+00 -5.179857003e+00 -5.179857003e+00 1.252735597e+01 1.252735597e+01 2.42 -5.208278507e+00 -5.208278507e+00 1.561211152e+00 1.561211152e+00 -5.189173862e+00 -5.189173862e+00 7.464771458e+00 7.464771458e+00 2.44 -5.416382088e+00 -5.416382088e+00 -2.333258416e+00 -2.333258416e+00 -5.110543927e+00 -5.110543927e+00 3.732923469e+00 3.732923469e+00 2.46 -5.585435566e+00 -5.585435566e+00 -4.107769682e+00 -4.107769682e+00 -4.972975694e+00 -4.972975694e+00 9.616440007e-01 9.616440007e-01 2.48 -5.695453497e+00 -5.695453497e+00 -4.877380971e+00 -4.877380971e+00 -4.838007486e+00 -4.838007486e+00 -1.059965601e+00 -1.059965601e+00 2.50 -5.802912871e+00 -5.802912871e+00 -5.281888756e+00 -5.281888756e+00 -4.734811642e+00 -4.734811642e+00 -2.503366180e+00 -2.503366180e+00 2.52 -5.896191531e+00 -5.896191531e+00 -5.577439687e+00 -5.577439687e+00 -4.663376048e+00 -4.663376048e+00 -3.589185345e+00 -3.589185345e+00 2.54 -5.980061556e+00 -5.980061556e+00 -5.822651881e+00 -5.822651881e+00 -4.622592512e+00 -4.622592512e+00 -4.443529756e+00 -4.443529756e+00 2.56 -6.048789689e+00 -6.048789689e+00 -6.053380601e+00 -6.053380601e+00 -4.594438386e+00 -4.594438386e+00 -5.095163913e+00 -5.095163913e+00 2.58 -6.099935669e+00 -6.099935669e+00 -6.260739148e+00 -6.260739148e+00 -4.559202959e+00 -4.559202959e+00 -5.563489543e+00 -5.563489543e+00 2.60 -6.136347030e+00 -6.136347030e+00 -6.438097984e+00 -6.438097984e+00 -4.539360872e+00 -4.539360872e+00 -5.881059752e+00 -5.881059752e+00 2.62 -6.161308810e+00 -6.161308810e+00 -6.603305544e+00 -6.603305544e+00 -4.527765380e+00 -4.527765380e+00 -6.084894926e+00 -6.084894926e+00 2.64 -6.171093995e+00 -6.171093995e+00 -6.757407526e+00 -6.757407526e+00 -4.454391954e+00 -4.454391954e+00 -6.226309837e+00 -6.226309837e+00 2.66 -6.165485048e+00 -6.165485048e+00 -6.885629281e+00 -6.885629281e+00 -4.382661510e+00 -4.382661510e+00 -6.345055818e+00 -6.345055818e+00 2.68 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