# 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--ipr1 # 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 2.243848388e+04 2.243848388e+04 nan nan 0.88 nan nan nan nan 1.958591442e+04 1.958591442e+04 nan nan 0.90 nan nan nan nan 1.698543851e+04 1.698543851e+04 nan nan 0.92 nan nan nan nan 1.460627395e+04 1.460627395e+04 nan nan 0.94 nan nan nan nan 1.242901532e+04 1.242901532e+04 nan nan 0.96 nan nan nan nan 1.044253844e+04 1.044253844e+04 nan nan 0.98 nan nan nan nan 8.632276907e+03 8.632276907e+03 nan nan 1.00 2.097982624e+04 2.097982624e+04 nan nan 6.982867218e+03 6.982867218e+03 nan nan 1.02 1.858193272e+04 1.858193272e+04 nan nan 5.477589507e+03 5.477589507e+03 nan nan 1.04 1.636069264e+04 1.636069264e+04 nan nan 4.095276019e+03 4.095276019e+03 nan nan 1.06 1.429838051e+04 1.429838051e+04 nan nan 3.015787096e+03 3.015787096e+03 nan nan 1.08 1.238359976e+04 1.238359976e+04 nan nan 2.523969149e+03 2.523969149e+03 nan nan 1.10 1.061054406e+04 1.061054406e+04 nan nan 2.321451233e+03 2.321451233e+03 nan nan 1.12 8.970529053e+03 8.970529053e+03 1.763093015e+04 1.763093015e+04 2.189601090e+03 2.189601090e+03 1.971683632e+04 1.971683632e+04 1.14 7.456881934e+03 7.456881934e+03 1.560158114e+04 1.560158114e+04 2.056793945e+03 2.056793945e+03 1.759229593e+04 1.759229593e+04 1.16 6.058962807e+03 6.058962807e+03 1.372607115e+04 1.372607115e+04 1.924365811e+03 1.924365811e+03 1.560613268e+04 1.560613268e+04 1.18 4.766599825e+03 4.766599825e+03 1.199207178e+04 1.199207178e+04 1.794222529e+03 1.794222529e+03 1.374384031e+04 1.374384031e+04 1.20 3.566926082e+03 3.566926082e+03 1.038516657e+04 1.038516657e+04 1.667916038e+03 1.667916038e+03 1.199769756e+04 1.199769756e+04 1.22 2.569310687e+03 2.569310687e+03 8.890782539e+03 8.890782539e+03 1.546562852e+03 1.546562852e+03 1.036058031e+04 1.036058031e+04 1.24 2.047230818e+03 2.047230818e+03 7.496475332e+03 7.496475332e+03 1.430838723e+03 1.430838723e+03 8.830031032e+03 8.830031032e+03 1.26 1.807842003e+03 1.807842003e+03 6.189871338e+03 6.189871338e+03 1.321213076e+03 1.321213076e+03 7.401907061e+03 7.401907061e+03 1.28 1.682308968e+03 1.682308968e+03 4.963667586e+03 4.963667586e+03 1.217717343e+03 1.217717343e+03 6.073284814e+03 6.073284814e+03 1.30 1.570055904e+03 1.570055904e+03 3.810659658e+03 3.810659658e+03 1.120229500e+03 1.120229500e+03 4.839732107e+03 4.839732107e+03 1.32 1.458208011e+03 1.458208011e+03 2.727784776e+03 2.727784776e+03 1.028624723e+03 1.028624723e+03 3.695739699e+03 3.695739699e+03 1.34 1.348570441e+03 1.348570441e+03 1.975346741e+03 1.975346741e+03 9.427951867e+02 9.427951867e+02 2.636796733e+03 2.636796733e+03 1.36 1.242558022e+03 1.242558022e+03 1.593850102e+03 1.593850102e+03 8.625580100e+02 8.625580100e+02 1.900827622e+03 1.900827622e+03 1.38 1.141238977e+03 1.141238977e+03 1.413015485e+03 1.413015485e+03 7.876309934e+02 7.876309934e+02 1.515812708e+03 1.515812708e+03 1.40 1.045235460e+03 1.045235460e+03 1.306506430e+03 1.306506430e+03 7.177638036e+02 7.177638036e+02 1.324477902e+03 1.324477902e+03 1.42 9.548570770e+02 9.548570770e+02 1.207175417e+03 1.207175417e+03 6.528000688e+02 6.528000688e+02 1.214872532e+03 1.214872532e+03 1.44 8.702733819e+02 8.702733819e+02 1.110383632e+03 1.110383632e+03 5.925624614e+02 5.925624614e+02 1.118367672e+03 1.118367672e+03 1.46 7.914150866e+02 7.914150866e+02 1.017222981e+03 1.017222981e+03 5.368181808e+02 5.368181808e+02 1.024913009e+03 1.024913009e+03 1.48 7.179870425e+02 7.179870425e+02 9.282052236e+02 9.282052236e+02 4.852817270e+02 4.852817270e+02 9.354443712e+02 9.354443712e+02 1.50 6.496926647e+02 6.496926647e+02 8.438219622e+02 8.438219622e+02 4.376933230e+02 4.376933230e+02 8.505841829e+02 8.505841829e+02 1.52 5.863400530e+02 5.863400530e+02 7.643943263e+02 7.643943263e+02 3.938470164e+02 3.938470164e+02 7.707326748e+02 7.707326748e+02 1.54 5.277551576e+02 5.277551576e+02 6.901259480e+02 6.901259480e+02 3.535495956e+02 3.535495956e+02 6.960779938e+02 6.960779938e+02 1.56 4.737149767e+02 4.737149767e+02 6.211413167e+02 6.211413167e+02 3.165945679e+02 3.165945679e+02 6.267223212e+02 6.267223212e+02 1.58 4.239859817e+02 4.239859817e+02 5.574002580e+02 5.574002580e+02 2.827729818e+02 2.827729818e+02 5.626772254e+02 5.626772254e+02 1.60 3.783405784e+02 3.783405784e+02 4.986741953e+02 4.986741953e+02 2.518706540e+02 2.518706540e+02 5.037982243e+02 5.037982243e+02 1.62 3.365579920e+02 3.365579920e+02 4.446911434e+02 4.446911434e+02 2.236712945e+02 2.236712945e+02 4.497759580e+02 4.497759580e+02 1.64 2.984187248e+02 2.984187248e+02 3.951968274e+02 3.951968274e+02 1.979837768e+02 1.979837768e+02 4.002752128e+02 4.002752128e+02 1.66 2.637000049e+02 2.637000049e+02 3.499691279e+02 3.499691279e+02 1.746426175e+02 1.746426175e+02 3.549988631e+02 3.549988631e+02 1.68 2.321601456e+02 2.321601456e+02 3.087709163e+02 3.087709163e+02 1.534874187e+02 1.534874187e+02 3.136866348e+02 3.136866347e+02 1.70 2.035484136e+02 2.035484136e+02 2.713654476e+02 2.713654476e+02 1.343616013e+02 1.343616013e+02 2.760963791e+02 2.760963791e+02 1.72 1.776495073e+02 1.776495073e+02 2.375141524e+02 2.375141524e+02 1.171189330e+02 1.171189330e+02 2.419957293e+02 2.419957293e+02 1.74 1.542921068e+02 1.542921068e+02 2.069885379e+02 2.069885379e+02 1.016224874e+02 1.016224874e+02 2.111511719e+02 2.111511719e+02 1.76 1.333088607e+02 1.333088607e+02 1.795435632e+02 1.795435632e+02 8.773392376e+01 8.773392376e+01 1.833292828e+02 1.833292828e+02 1.78 1.145333817e+02 1.145333817e+02 1.549075892e+02 1.549075892e+02 7.530248798e+01 7.530248798e+01 1.583153454e+02 1.583153454e+02 1.80 9.780348187e+01 9.780348187e+01 1.328170071e+02 1.328170071e+02 6.418659923e+01 6.418659923e+01 1.359069855e+02 1.359069855e+02 1.82 8.295482301e+01 8.295482301e+01 1.130883210e+02 1.130883210e+02 5.428557672e+01 5.428557672e+01 1.159132774e+02 1.159132774e+02 1.84 6.981415265e+01 6.981415265e+01 9.557404199e+01 9.557404199e+01 4.552251478e+01 4.552251478e+01 9.814348158e+01 9.814348158e+01 1.86 5.822658395e+01 5.822658395e+01 8.012653881e+01 8.012653881e+01 3.781595136e+01 3.781595136e+01 8.243125179e+01 8.243125179e+01 1.88 4.807099704e+01 4.807099704e+01 6.658034819e+01 6.658034819e+01 3.107889119e+01 3.107889119e+01 6.862709851e+01 6.862709851e+01 1.90 3.923830517e+01 3.923830517e+01 5.477227308e+01 5.477227308e+01 2.522711528e+01 2.522711528e+01 5.658544450e+01 5.658544450e+01 1.92 3.161715053e+01 3.161715053e+01 4.454991804e+01 4.454991804e+01 2.018074425e+01 2.018074425e+01 4.615810885e+01 4.615810885e+01 1.94 2.509444720e+01 2.509444720e+01 3.576937003e+01 3.576937003e+01 1.586439303e+01 1.586439303e+01 3.719283111e+01 3.719283111e+01 1.96 1.956557913e+01 1.956557913e+01 2.829459196e+01 2.829459196e+01 1.220737028e+01 1.220737028e+01 2.953615120e+01 2.953615120e+01 1.98 1.493077232e+01 1.493077232e+01 2.199620094e+01 2.199620094e+01 9.142304023e+00 9.142304023e+00 2.303959320e+01 2.303959320e+01 2.00 1.108722165e+01 1.108722165e+01 1.674190484e+01 1.674190484e+01 6.601126790e+00 6.601126790e+00 1.757444591e+01 1.757444591e+01 2.02 7.921027939e+00 7.921027939e+00 1.238840472e+01 1.238840472e+01 4.510601641e+00 4.510601641e+00 1.302385224e+01 1.302385224e+01 2.04 5.317976616e+00 5.317976616e+00 8.793355463e+00 8.793355463e+00 2.798291514e+00 2.798291514e+00 9.274087519e+00 9.274087519e+00 2.06 3.190848951e+00 3.190848951e+00 5.844136746e+00 5.844136746e+00 1.406933030e+00 1.406933030e+00 6.219363954e+00 6.219363954e+00 2.08 1.480677252e+00 1.480677252e+00 3.459418346e+00 3.459418346e+00 2.951926313e-01 2.951926313e-01 3.765102364e+00 3.765102364e+00 2.10 1.357387643e-01 1.357387643e-01 1.566520603e+00 1.566520603e+00 -5.734313365e-01 -5.734313365e-01 1.825199610e+00 1.825199610e+00 2.12 -8.988879311e-01 -8.988879311e-01 9.218427808e-02 9.218427808e-02 -1.236754777e+00 -1.236754777e+00 3.196242149e-01 3.196242149e-01 2.14 -1.679149573e+00 -1.679149573e+00 -1.038372330e+00 -1.038372330e+00 -1.731712801e+00 -1.731712801e+00 -8.256860311e-01 -8.256860311e-01 2.16 -2.254971990e+00 -2.254971990e+00 -1.891031188e+00 -1.891031188e+00 -2.091559787e+00 -2.091559787e+00 -1.676271442e+00 -1.676271442e+00 2.18 -2.670560216e+00 -2.670560216e+00 -2.524188749e+00 -2.524188749e+00 -2.345695977e+00 -2.345695977e+00 -2.290968751e+00 -2.290968751e+00 2.20 -2.964421449e+00 -2.964421449e+00 -2.988752080e+00 -2.988752080e+00 -2.519670292e+00 -2.519670292e+00 -2.725010698e+00 -2.725010698e+00 2.22 -3.169381319e+00 -3.169381319e+00 -3.328083409e+00 -3.328083409e+00 -2.635155497e+00 -2.635155497e+00 -3.031906544e+00 -3.031906544e+00 2.24 -3.312648201e+00 -3.312648201e+00 -3.577964083e+00 -3.577964083e+00 -2.709849273e+00 -2.709849273e+00 -3.257810970e+00 -3.257810970e+00 2.26 -3.415688952e+00 -3.415688952e+00 -3.766074436e+00 -3.766074436e+00 -2.757655827e+00 -2.757655827e+00 -3.432618180e+00 -3.432618180e+00 2.28 -3.494322626e+00 -3.494322626e+00 -3.912419918e+00 -3.912419918e+00 -2.788106279e+00 -2.788106279e+00 -3.571519646e+00 -3.571519646e+00 2.30 -3.558489161e+00 -3.558489161e+00 -4.028473718e+00 -4.028473718e+00 -2.806673038e+00 -2.806673038e+00 -3.685197331e+00 -3.685197331e+00 2.32 -3.612502798e+00 -3.612502798e+00 -4.117560276e+00 -4.117560276e+00 -2.814710373e+00 -2.814710373e+00 -3.785642320e+00 -3.785642320e+00 2.34 -3.657646467e+00 -3.657646467e+00 -4.178641488e+00 -4.178641488e+00 -2.811372244e+00 -2.811372244e+00 -3.883165268e+00 -3.883165268e+00 2.36 -3.694774713e+00 -3.694774713e+00 -4.211239604e+00 -4.211239604e+00 -2.796092623e+00 -2.796092623e+00 -3.980594573e+00 -3.980594573e+00 2.38 -3.724514329e+00 -3.724514329e+00 -4.218915982e+00 -4.218915982e+00 -2.770334929e+00 -2.770334929e+00 -4.073427010e+00 -4.073427010e+00 2.40 -3.747219678e+00 -3.747219678e+00 -4.212444822e+00 -4.212444822e+00 -2.739167920e+00 -2.739167920e+00 -4.156459389e+00 -4.156459389e+00 2.42 -3.763015603e+00 -3.763015603e+00 -4.207163705e+00 -4.207163705e+00 -2.709951486e+00 -2.709951486e+00 -4.227253537e+00 -4.227253537e+00 2.44 -3.771966507e+00 -3.771966507e+00 -4.213176382e+00 -4.213176382e+00 -2.687398537e+00 -2.687398537e+00 -4.285890159e+00 -4.285890159e+00 2.46 -3.774160073e+00 -3.774160073e+00 -4.228920827e+00 -4.228920827e+00 -2.670615513e+00 -2.670615513e+00 -4.332981600e+00 -4.332981600e+00 2.48 -3.769737756e+00 -3.769737756e+00 -4.246977689e+00 -4.246977689e+00 -2.655533020e+00 -2.655533020e+00 -4.368959718e+00 -4.368959718e+00 2.50 -3.758879989e+00 -3.758879989e+00 -4.260646412e+00 -4.260646412e+00 -2.638596422e+00 -2.638596422e+00 -4.394126132e+00 -4.394126132e+00 2.52 -3.741741576e+00 -3.741741576e+00 -4.267493140e+00 -4.267493140e+00 -2.618328252e+00 -2.618328252e+00 -4.408608839e+00 -4.408608839e+00 2.54 -3.718342522e+00 -3.718342522e+00 -4.267777710e+00 -4.267777710e+00 -2.594853016e+00 -2.594853016e+00 -4.412372259e+00 -4.412372259e+00 2.56 -3.688428263e+00 -3.688428263e+00 -4.262105881e+00 -4.262105881e+00 -2.568147289e+00 -2.568147289e+00 -4.405215514e+00 -4.405215514e+00 2.58 -3.651253094e+00 -3.651253094e+00 -4.250985802e+00 -4.250985802e+00 -2.538333955e+00 -2.538333955e+00 -4.387379733e+00 -4.387379733e+00 2.60 -3.605799075e+00 -3.605799075e+00 -4.234883066e+00 -4.234883066e+00 -2.505523891e+00 -2.505523891e+00 -4.360104116e+00 -4.360104116e+00 2.62 -3.550219280e+00 -3.550219280e+00 -4.214199925e+00 -4.214199925e+00 -2.469817918e+00 -2.469817918e+00 -4.326314520e+00 -4.326314520e+00 2.64 -3.482780169e+00 -3.482780169e+00 -4.189241177e+00 -4.189241177e+00 -2.431309090e+00 -2.431309090e+00 -4.289957572e+00 -4.289957572e+00 2.66 -3.402911213e+00 -3.402911213e+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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