# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Ni-Al-Co # implementation = 2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr2 # composition = CoNi # 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 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 nan nan nan nan 0.86 nan nan nan nan 2.248696741e+04 2.248696741e+04 nan nan 0.88 nan nan nan nan 1.962707226e+04 1.962707226e+04 nan nan 0.90 nan nan nan nan 1.701998779e+04 1.701998779e+04 nan nan 0.92 nan nan nan nan 1.463473695e+04 1.463473695e+04 nan nan 0.94 nan nan nan nan 1.245237963e+04 1.245237963e+04 nan nan 0.96 nan nan nan nan 1.046000632e+04 1.046000632e+04 nan nan 0.98 nan nan nan nan 8.645059195e+03 8.645059195e+03 nan nan 1.00 2.102614910e+04 2.102614910e+04 nan nan 6.992083940e+03 6.992083940e+03 nan nan 1.02 1.862178228e+04 1.862178228e+04 nan nan 5.482088829e+03 5.482088829e+03 nan nan 1.04 1.639491579e+04 1.639491579e+04 nan nan 4.096172563e+03 4.096172563e+03 nan nan 1.06 1.432743940e+04 1.432743940e+04 nan nan 3.015768006e+03 3.015768006e+03 nan nan 1.08 1.240822560e+04 1.240822560e+04 nan nan 2.524027786e+03 2.524027786e+03 nan nan 1.10 1.062987928e+04 1.062987928e+04 nan nan 2.321439576e+03 2.321439576e+03 nan nan 1.12 8.985755110e+03 8.985755110e+03 1.766896029e+04 1.766896029e+04 2.189587631e+03 2.189587631e+03 1.976020267e+04 1.976020267e+04 1.14 7.468032555e+03 7.468032555e+03 1.563419129e+04 1.563419129e+04 2.056793759e+03 2.056793759e+03 1.763073446e+04 1.763073446e+04 1.16 6.066849934e+03 6.066849934e+03 1.375392723e+04 1.375392723e+04 1.924365689e+03 1.924365689e+03 1.563923430e+04 1.563923430e+04 1.18 4.770729261e+03 4.770729261e+03 1.201560246e+04 1.201560246e+04 1.794221017e+03 1.794221017e+03 1.377249768e+04 1.377249768e+04 1.20 3.567951810e+03 3.567951810e+03 1.040490570e+04 1.040490570e+04 1.667917674e+03 1.667917674e+03 1.202150688e+04 1.202150688e+04 1.22 2.569296030e+03 2.569296030e+03 8.907034280e+03 8.907034280e+03 1.546550611e+03 1.546550611e+03 1.038052058e+04 1.038052058e+04 1.24 2.047489063e+03 2.047489063e+03 7.508563382e+03 7.508563382e+03 1.430838157e+03 1.430838157e+03 8.845748624e+03 8.845748624e+03 1.26 1.807825487e+03 1.807825487e+03 6.198759824e+03 6.198759824e+03 1.321215198e+03 1.321215198e+03 7.414034962e+03 7.414034962e+03 1.28 1.682308279e+03 1.682308279e+03 4.969227266e+03 4.969227266e+03 1.217717470e+03 1.217717470e+03 6.081954302e+03 6.081954302e+03 1.30 1.570050782e+03 1.570050782e+03 3.813419584e+03 3.813419584e+03 1.120227675e+03 1.120227675e+03 4.845169386e+03 4.845169386e+03 1.32 1.458207944e+03 1.458207944e+03 2.727787514e+03 2.727787514e+03 1.028624704e+03 1.028624704e+03 3.698283604e+03 3.698283604e+03 1.34 1.348570442e+03 1.348570442e+03 1.975410814e+03 1.975410814e+03 9.427955750e+02 9.427955750e+02 2.636792272e+03 2.636792272e+03 1.36 1.242555676e+03 1.242555676e+03 1.593850072e+03 1.593850072e+03 8.625580256e+02 8.625580256e+02 1.900933979e+03 1.900933979e+03 1.38 1.141240547e+03 1.141240547e+03 1.413014933e+03 1.413014933e+03 7.876308623e+02 7.876308623e+02 1.515857812e+03 1.515857812e+03 1.40 1.045235577e+03 1.045235577e+03 1.306506407e+03 1.306506407e+03 7.177638026e+02 7.177638026e+02 1.324470388e+03 1.324470388e+03 1.42 9.548534836e+02 9.548534836e+02 1.207168418e+03 1.207168418e+03 6.528008846e+02 6.528008846e+02 1.214864227e+03 1.214864227e+03 1.44 8.702732703e+02 8.702732703e+02 1.110382603e+03 1.110382603e+03 5.925626556e+02 5.925626556e+02 1.118365412e+03 1.118365412e+03 1.46 7.914154777e+02 7.914154777e+02 1.017188002e+03 1.017188002e+03 5.368156569e+02 5.368156569e+02 1.024906947e+03 1.024906947e+03 1.48 7.179870554e+02 7.179870554e+02 9.282024943e+02 9.282024943e+02 4.852815533e+02 4.852815533e+02 9.354273465e+02 9.354273465e+02 1.50 6.496905476e+02 6.496905476e+02 8.438219332e+02 8.438219332e+02 4.376933265e+02 4.376933265e+02 8.505776955e+02 8.505776955e+02 1.52 5.863399943e+02 5.863399943e+02 7.643869388e+02 7.643869388e+02 3.938470164e+02 3.938470164e+02 7.707300302e+02 7.707300302e+02 1.54 5.277561965e+02 5.277561965e+02 6.901267015e+02 6.901267015e+02 3.535498765e+02 3.535498765e+02 6.960767413e+02 6.960767413e+02 1.56 4.737150280e+02 4.737150280e+02 6.211413782e+02 6.211413782e+02 3.165945811e+02 3.165945811e+02 6.267224856e+02 6.267224856e+02 1.58 4.239853736e+02 4.239853736e+02 5.573982370e+02 5.573982370e+02 2.827729025e+02 2.827729025e+02 5.626753799e+02 5.626753799e+02 1.60 3.783405309e+02 3.783405309e+02 4.986740289e+02 4.986740289e+02 2.518706499e+02 2.518706499e+02 5.037968298e+02 5.037968298e+02 1.62 3.365579920e+02 3.365579920e+02 4.446911416e+02 4.446911416e+02 2.236712955e+02 2.236712955e+02 4.497759125e+02 4.497759125e+02 1.64 2.984187249e+02 2.984187249e+02 3.951968275e+02 3.951968275e+02 1.979837768e+02 1.979837768e+02 4.002752129e+02 4.002752129e+02 1.66 2.637000049e+02 2.637000049e+02 3.499676392e+02 3.499676392e+02 1.746426175e+02 1.746426175e+02 3.549988631e+02 3.549988631e+02 1.68 2.321601455e+02 2.321601455e+02 3.087712241e+02 3.087712241e+02 1.534874693e+02 1.534874693e+02 3.136871142e+02 3.136871142e+02 1.70 2.035478163e+02 2.035478163e+02 2.713654690e+02 2.713654690e+02 1.343616039e+02 1.343616039e+02 2.760966097e+02 2.760966097e+02 1.72 1.776494909e+02 1.776494909e+02 2.375141525e+02 2.375141525e+02 1.171189330e+02 1.171189330e+02 2.419957569e+02 2.419957569e+02 1.74 1.542921067e+02 1.542921067e+02 2.069875298e+02 2.069875298e+02 1.016225178e+02 1.016225178e+02 2.111515190e+02 2.111515190e+02 1.76 1.333091720e+02 1.333091720e+02 1.795435069e+02 1.795435069e+02 8.773393287e+01 8.773393287e+01 1.833293092e+02 1.833293092e+02 1.78 1.145334058e+02 1.145334058e+02 1.549075894e+02 1.549075894e+02 7.530248806e+01 7.530248806e+01 1.583135389e+02 1.583135389e+02 1.80 9.780348213e+01 9.780348213e+01 1.328170070e+02 1.328170070e+02 6.418659917e+01 6.418659917e+01 1.359068178e+02 1.359068178e+02 1.82 8.295470783e+01 8.295470783e+01 1.130861155e+02 1.130861155e+02 5.428557672e+01 5.428557672e+01 1.159135280e+02 1.159135280e+02 1.84 6.981413784e+01 6.981413784e+01 9.557372436e+01 9.557372436e+01 4.552251483e+01 4.552251483e+01 9.814351274e+01 9.814351274e+01 1.86 5.822658529e+01 5.822658529e+01 8.012715204e+01 8.012715204e+01 3.781598098e+01 3.781598098e+01 8.243074428e+01 8.243074428e+01 1.88 4.807099703e+01 4.807099703e+01 6.658039957e+01 6.658039957e+01 3.107889344e+01 3.107889344e+01 6.862704436e+01 6.862704436e+01 1.90 3.923877603e+01 3.923877603e+01 5.477227400e+01 5.477227400e+01 2.522711533e+01 2.522711533e+01 5.658569797e+01 5.658569797e+01 1.92 3.161723433e+01 3.161723433e+01 4.454991805e+01 4.454991805e+01 2.018074425e+01 2.018074425e+01 4.615781173e+01 4.615781173e+01 1.94 2.509445320e+01 2.509445320e+01 3.576922654e+01 3.576922654e+01 1.586440749e+01 1.586440749e+01 3.719277737e+01 3.719277737e+01 1.96 1.956557913e+01 1.956557913e+01 2.829457932e+01 2.829457932e+01 1.220737385e+01 1.220737385e+01 2.953605428e+01 2.953605428e+01 1.98 1.493077232e+01 1.493077232e+01 2.199620267e+01 2.199620267e+01 9.142306387e+00 9.142306387e+00 2.303958493e+01 2.303958493e+01 2.00 1.108726875e+01 1.108726875e+01 1.674190484e+01 1.674190484e+01 6.601126790e+00 6.601126790e+00 1.757444698e+01 1.757444698e+01 2.02 7.921041976e+00 7.921041976e+00 1.238840472e+01 1.238840472e+01 4.510601640e+00 4.510601640e+00 1.302385224e+01 1.302385224e+01 2.04 5.317983615e+00 5.317983615e+00 8.793355464e+00 8.793355464e+00 2.798291515e+00 2.798291515e+00 9.274222747e+00 9.274222747e+00 2.06 3.190848953e+00 3.190848953e+00 5.844136749e+00 5.844136749e+00 1.406933031e+00 1.406933031e+00 6.219385482e+00 6.219385482e+00 2.08 1.480677255e+00 1.480677255e+00 3.459418351e+00 3.459418351e+00 2.951926332e-01 2.951926332e-01 3.765106427e+00 3.765106427e+00 2.10 1.359507688e-01 1.359507688e-01 1.567120231e+00 1.567120231e+00 -5.734351826e-01 -5.734351826e-01 1.825365171e+00 1.825365171e+00 2.12 -8.988422480e-01 -8.988422480e-01 9.231580203e-02 9.231580203e-02 -1.236758065e+00 -1.236758065e+00 3.196604626e-01 3.196604626e-01 2.14 -1.679144995e+00 -1.679144995e+00 -1.038359008e+00 -1.038359008e+00 -1.731713467e+00 -1.731713467e+00 -8.256823388e-01 -8.256823388e-01 2.16 -2.254971815e+00 -2.254971815e+00 -1.891030675e+00 -1.891030675e+00 -2.091559832e+00 -2.091559832e+00 -1.676272086e+00 -1.676272086e+00 2.18 -2.670560216e+00 -2.670560216e+00 -2.524188749e+00 -2.524188749e+00 -2.345695977e+00 -2.345695977e+00 -2.290964706e+00 -2.290964706e+00 2.20 -2.964421446e+00 -2.964421446e+00 -2.988752077e+00 -2.988752077e+00 -2.519670290e+00 -2.519670290e+00 -2.725007079e+00 -2.725007079e+00 2.22 -3.169381320e+00 -3.169381320e+00 -3.328083410e+00 -3.328083410e+00 -2.635155498e+00 -2.635155498e+00 -3.031904578e+00 -3.031904578e+00 2.24 -3.312629369e+00 -3.312629369e+00 -3.577890156e+00 -3.577890156e+00 -2.709901498e+00 -2.709901498e+00 -3.257810970e+00 -3.257810970e+00 2.26 -3.415684395e+00 -3.415684395e+00 -3.766056605e+00 -3.766056605e+00 -2.757662057e+00 -2.757662057e+00 -3.432618179e+00 -3.432618179e+00 2.28 -3.494319348e+00 -3.494319348e+00 -3.912412373e+00 -3.912412373e+00 -2.788101097e+00 -2.788101097e+00 -3.571519646e+00 -3.571519646e+00 2.30 -3.558489161e+00 -3.558489161e+00 -4.028473718e+00 -4.028473718e+00 -2.806673039e+00 -2.806673039e+00 -3.685197332e+00 -3.685197332e+00 2.32 -3.612502798e+00 -3.612502798e+00 -4.117560276e+00 -4.117560276e+00 -2.814710373e+00 -2.814710373e+00 -3.785588622e+00 -3.785588622e+00 2.34 -3.657646467e+00 -3.657646467e+00 -4.178641488e+00 -4.178641488e+00 -2.811372244e+00 -2.811372244e+00 -3.883154599e+00 -3.883154599e+00 2.36 -3.694774713e+00 -3.694774713e+00 -4.211239604e+00 -4.211239604e+00 -2.796092623e+00 -2.796092623e+00 -3.980552163e+00 -3.980552163e+00 2.38 -3.724514329e+00 -3.724514329e+00 -4.218915982e+00 -4.218915982e+00 -2.770334929e+00 -2.770334929e+00 -4.073416509e+00 -4.073416509e+00 2.40 -3.747219678e+00 -3.747219678e+00 -4.212444823e+00 -4.212444823e+00 -2.739167920e+00 -2.739167920e+00 -4.156454761e+00 -4.156454761e+00 2.42 -3.763015603e+00 -3.763015603e+00 -4.207163705e+00 -4.207163705e+00 -2.709951485e+00 -2.709951485e+00 -4.227226225e+00 -4.227226225e+00 2.44 -3.771966507e+00 -3.771966507e+00 -4.213067600e+00 -4.213067600e+00 -2.687398537e+00 -2.687398537e+00 -4.285884687e+00 -4.285884687e+00 2.46 -3.774160073e+00 -3.774160073e+00 -4.228889763e+00 -4.228889763e+00 -2.670615513e+00 -2.670615513e+00 -4.332980993e+00 -4.332980993e+00 2.48 -3.769737757e+00 -3.769737757e+00 -4.246968073e+00 -4.246968073e+00 -2.655533020e+00 -2.655533020e+00 -4.368959697e+00 -4.368959697e+00 2.50 -3.758879989e+00 -3.758879989e+00 -4.260640188e+00 -4.260640188e+00 -2.638596422e+00 -2.638596422e+00 -4.394126132e+00 -4.394126132e+00 2.52 -3.741741576e+00 -3.741741576e+00 -4.267474830e+00 -4.267474830e+00 -2.618384232e+00 -2.618384232e+00 -4.408608839e+00 -4.408608839e+00 2.54 -3.718342522e+00 -3.718342522e+00 -4.267774218e+00 -4.267774218e+00 -2.594865519e+00 -2.594865519e+00 -4.412347721e+00 -4.412347721e+00 2.56 -3.688428263e+00 -3.688428263e+00 -4.262105489e+00 -4.262105489e+00 -2.568148957e+00 -2.568148957e+00 -4.405208768e+00 -4.405208768e+00 2.58 -3.651322504e+00 -3.651322504e+00 -4.250985793e+00 -4.250985793e+00 -2.538334006e+00 -2.538334006e+00 -4.387377217e+00 -4.387377217e+00 2.60 -3.605817774e+00 -3.605817774e+00 -4.234883066e+00 -4.234883066e+00 -2.505523891e+00 -2.505523891e+00 -4.360101977e+00 -4.360101977e+00 2.62 -3.550216858e+00 -3.550216858e+00 -4.214199925e+00 -4.214199925e+00 -2.469817918e+00 -2.469817918e+00 -4.326314501e+00 -4.326314501e+00 2.64 -3.482775889e+00 -3.482775889e+00 -4.189241177e+00 -4.189241177e+00 -2.431309090e+00 -2.431309090e+00 -4.289957572e+00 -4.289957572e+00 2.66 -3.402911212e+00 -3.402911212e+00 -4.160215081e+00 -4.160215081e+00 -2.390086317e+00 -2.390086317e+00 -4.253779765e+00 -4.253779765e+00 2.68 -3.313278749e+00 -3.313278749e+00 -4.127277236e+00 -4.127277236e+00 -2.346238237e+00 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