# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = FeMn # 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 2.080275045e+02 2.080275045e+02 nan nan 0.74 nan nan nan nan 1.947007032e+02 1.947007032e+02 nan nan 0.76 nan nan nan nan 1.821782391e+02 1.821782391e+02 nan nan 0.78 nan nan nan nan 1.704127975e+02 1.704127975e+02 nan nan 0.80 nan nan nan nan 1.593598461e+02 1.593598461e+02 nan nan 0.82 nan nan nan nan 1.489774671e+02 1.489774671e+02 nan nan 0.84 2.511849407e+02 2.511849407e+02 nan nan 1.392261998e+02 1.392261998e+02 nan nan 0.86 2.351099301e+02 2.351099301e+02 nan nan 1.300688931e+02 1.300688931e+02 nan nan 0.88 2.200016096e+02 2.200016096e+02 nan nan 1.214705679e+02 1.214705679e+02 nan nan 0.90 2.058036097e+02 2.058036097e+02 nan nan 1.133982879e+02 1.133982879e+02 nan nan 0.92 1.924627961e+02 1.924627961e+02 3.664959515e+02 3.664959515e+02 1.058210375e+02 1.058210375e+02 nan nan 0.94 1.799290849e+02 1.799290849e+02 3.427357359e+02 3.427357359e+02 9.870960893e+01 9.870960893e+01 3.510986531e+02 3.510986531e+02 0.96 1.681552690e+02 1.681552690e+02 3.204210910e+02 3.204210910e+02 9.203649528e+01 9.203649528e+01 3.290082796e+02 3.290082796e+02 0.98 1.570968542e+02 1.570968542e+02 2.994672634e+02 2.994672634e+02 8.577579022e+01 8.577579022e+01 3.082171602e+02 3.082171602e+02 1.00 1.467119045e+02 1.467119045e+02 2.797943401e+02 2.797943401e+02 7.990309417e+01 7.990309417e+01 2.886518652e+02 2.886518652e+02 1.02 1.369608962e+02 1.369608962e+02 2.613269780e+02 2.613269780e+02 7.439542596e+01 7.439542596e+01 2.702430001e+02 2.702430001e+02 1.04 1.278065809e+02 1.278065809e+02 2.439941481e+02 2.439941481e+02 6.923113991e+01 6.923113991e+01 2.529249887e+02 2.529249887e+02 1.06 1.192138550e+02 1.192138550e+02 2.277288935e+02 2.277288935e+02 6.438984795e+01 6.438984795e+01 2.366358674e+02 2.366358674e+02 1.08 1.111496382e+02 1.111496382e+02 2.124681014e+02 2.124681014e+02 5.985234634e+01 5.985234634e+01 2.213170908e+02 2.213170908e+02 1.10 1.035827576e+02 1.035827576e+02 1.981522868e+02 1.981522868e+02 5.560054687e+01 5.560054687e+01 2.069133475e+02 2.069133475e+02 1.12 9.648383904e+01 9.648383904e+01 1.847253886e+02 1.847253886e+02 5.161741207e+01 5.161741207e+01 1.933723851e+02 1.933723851e+02 1.14 8.982520448e+01 8.982520448e+01 1.721345771e+02 1.721345771e+02 4.788689431e+01 4.788689431e+01 1.806448452e+02 1.806448452e+02 1.16 8.358077527e+01 8.358077527e+01 1.603300715e+02 1.603300715e+02 4.439387853e+01 4.439387853e+01 1.686841069e+02 1.686841069e+02 1.18 7.772598075e+01 7.772598075e+01 1.492649685e+02 1.492649685e+02 4.112412822e+01 4.112412822e+01 1.574461383e+02 1.574461383e+02 1.20 7.223767219e+01 7.223767219e+01 1.388950790e+02 1.388950790e+02 3.806423471e+01 3.806423471e+01 1.468893562e+02 1.468893562e+02 1.22 6.709404156e+01 6.709404156e+01 1.291787753e+02 1.291787753e+02 3.520156929e+01 3.520156929e+01 1.369744935e+02 1.369744935e+02 1.24 6.227454491e+01 6.227454491e+01 1.200768458e+02 1.200768458e+02 3.252423818e+01 3.252423818e+01 1.276644728e+02 1.276644728e+02 1.26 5.775983015e+01 5.775983015e+01 1.115523580e+02 1.115523580e+02 3.002104005e+01 3.002104005e+01 1.189242878e+02 1.189242878e+02 1.28 5.353166884e+01 5.353166884e+01 1.035705295e+02 1.035705295e+02 2.768142601e+01 2.768142601e+01 1.107208901e+02 1.107208901e+02 1.30 4.957289197e+01 4.957289197e+01 9.609860519e+01 9.609860519e+01 2.549546190e+01 2.549546190e+01 1.030230828e+02 1.030230828e+02 1.32 4.586732930e+01 4.586732930e+01 8.910574276e+01 8.910574276e+01 2.345379265e+01 2.345379265e+01 9.580141910e+01 9.580141910e+01 1.34 4.239975216e+01 4.239975216e+01 8.256290314e+01 8.256290314e+01 2.154760883e+01 2.154760883e+01 8.902810691e+01 8.902810691e+01 1.36 3.915581954e+01 3.915581954e+01 7.644274795e+01 7.644274795e+01 1.976861492e+01 1.976861492e+01 8.267691816e+01 8.267691816e+01 1.38 3.612202723e+01 3.612202723e+01 7.071954232e+01 7.071954232e+01 1.810899955e+01 1.810899955e+01 7.672310313e+01 7.672310313e+01 1.40 3.328565979e+01 3.328565979e+01 6.536906324e+01 6.536906324e+01 1.656140733e+01 1.656140733e+01 7.114330939e+01 7.114330939e+01 1.42 3.063474535e+01 3.063474535e+01 6.036851307e+01 6.036851307e+01 1.511891239e+01 1.511891239e+01 6.591550504e+01 6.591550504e+01 1.44 2.815801290e+01 2.815801290e+01 5.569643775e+01 5.569643775e+01 1.377499346e+01 1.377499346e+01 6.101890608e+01 6.101890608e+01 1.46 2.584485202e+01 2.584485202e+01 5.133264980e+01 5.133264980e+01 1.252351034e+01 1.252351034e+01 5.643390771e+01 5.643390771e+01 1.48 2.368527496e+01 2.368527496e+01 4.725815549e+01 4.725815549e+01 1.135868189e+01 1.135868189e+01 5.214201931e+01 5.214201931e+01 1.50 2.166988081e+01 2.166988081e+01 4.345508616e+01 4.345508616e+01 1.027506528e+01 1.027506528e+01 4.812580294e+01 4.812580294e+01 1.52 1.978982171e+01 1.978982171e+01 3.990663340e+01 3.990663340e+01 9.267536551e+00 9.267536551e+00 4.436881514e+01 4.436881514e+01 1.54 1.803677106e+01 1.803677106e+01 3.659698789e+01 3.659698789e+01 8.331272430e+00 8.331272430e+00 4.085555188e+01 4.085555188e+01 1.56 1.640289341e+01 1.640289341e+01 3.351128170e+01 3.351128170e+01 7.461733232e+00 7.461733232e+00 3.757139651e+01 3.757139651e+01 1.58 1.488081621e+01 1.488081621e+01 3.063553378e+01 3.063553378e+01 6.654646920e+00 6.654646920e+00 3.450257047e+01 3.450257047e+01 1.60 1.346360304e+01 1.346360304e+01 2.795659863e+01 2.795659863e+01 5.905994175e+00 5.905994175e+00 3.163608673e+01 3.163608673e+01 1.62 1.214472847e+01 1.214472847e+01 2.546211782e+01 2.546211782e+01 5.211994442e+00 5.211994442e+00 2.895970575e+01 2.895970575e+01 1.64 1.091805427e+01 1.091805427e+01 2.314047424e+01 2.314047424e+01 4.569092873e+00 4.569092873e+00 2.646189378e+01 2.646189378e+01 1.66 9.777807030e+00 9.777807030e+00 2.098074899e+01 2.098074899e+01 3.973948112e+00 3.973948112e+00 2.413178348e+01 2.413178348e+01 1.68 8.718557032e+00 8.718557032e+00 1.897268071e+01 1.897268071e+01 3.423420832e+00 3.423420832e+00 2.195913668e+01 2.195913668e+01 1.70 7.735198339e+00 7.735198339e+00 1.710662719e+01 1.710662719e+01 2.914562979e+00 2.914562979e+00 1.993430912e+01 1.993430912e+01 1.72 6.822930013e+00 6.822930013e+00 1.537352919e+01 1.537352919e+01 2.444607636e+00 2.444607636e+00 1.804821720e+01 1.804821720e+01 1.74 5.977238406e+00 5.977238406e+00 1.376487636e+01 1.376487636e+01 2.010959449e+00 2.010959449e+00 1.629230644e+01 1.629230644e+01 1.76 5.193880473e+00 5.193880473e+00 1.227267501e+01 1.227267501e+01 1.611185561e+00 1.611185561e+00 1.465852177e+01 1.465852177e+01 1.78 4.468868021e+00 4.468868021e+00 1.088941782e+01 1.088941782e+01 1.243006973e+00 1.243006973e+00 1.313927938e+01 1.313927938e+01 1.80 3.798452880e+00 3.798452880e+00 9.608055214e+00 9.608055214e+00 9.042903141e-01 9.042903141e-01 1.172744011e+01 1.172744011e+01 1.82 3.179112904e+00 3.179112904e+00 8.421968440e+00 8.421968440e+00 5.930399470e-01 5.930399470e-01 1.041628437e+01 1.041628437e+01 1.84 2.607538783e+00 2.607538783e+00 7.324944124e+00 7.324944124e+00 3.073903846e-01 3.073903846e-01 9.199488353e+00 9.199488353e+00 1.86 2.080621612e+00 2.080621612e+00 6.311150331e+00 6.311150331e+00 4.559898627e-02 4.559898627e-02 8.071101615e+00 8.071101615e+00 1.88 1.595441167e+00 1.595441167e+00 5.375113992e+00 5.375113992e+00 -1.939610934e-01 -1.939610934e-01 7.025525862e+00 7.025525862e+00 1.90 1.149254857e+00 1.149254857e+00 4.511699634e+00 4.511699634e+00 -4.128077172e-01 -4.128077172e-01 6.057494922e+00 6.057494922e+00 1.92 7.394873054e-01 7.394873054e-01 3.716089328e+00 3.716089328e+00 -6.123563500e-01 -6.123563500e-01 5.162055820e+00 5.162055820e+00 1.94 3.637205407e-01 3.637205407e-01 2.983763802e+00 2.983763802e+00 -7.939264194e-01 -7.939264194e-01 4.334550898e+00 4.334550898e+00 1.96 1.968473752e-02 1.968473752e-02 2.310484650e+00 2.310484650e+00 -9.587474519e-01 -9.587474519e-01 3.570600924e+00 3.570600924e+00 1.98 -2.947505009e-01 -2.947505009e-01 1.692277560e+00 1.692277560e+00 -1.107964978e+00 -1.107964978e+00 2.866089143e+00 2.866089143e+00 2.00 -5.815843617e-01 -5.815843617e-01 1.125416527e+00 1.125416527e+00 -1.242646199e+00 -1.242646199e+00 2.217146215e+00 2.217146215e+00 2.02 -8.426925671e-01 -8.426925671e-01 6.064089761e-01 6.064089761e-01 -1.363785407e+00 -1.363785407e+00 1.620135983e+00 1.620135983e+00 2.04 -1.079834673e+00 -1.079834673e+00 1.319817506e-01 1.319817506e-01 -1.472309141e+00 -1.472309141e+00 1.071642044e+00 1.071642044e+00 2.06 -1.294660948e+00 -1.294660948e+00 -3.009320802e-01 -3.009320802e-01 -1.569081083e+00 -1.569081083e+00 5.684550614e-01 5.684550614e-01 2.08 -1.488718851e+00 -1.488718851e+00 -6.952056452e-01 -6.952056452e-01 -1.654906661e+00 -1.654906661e+00 1.075607890e-01 1.075607890e-01 2.10 -1.663459138e+00 -1.663459138e+00 -1.053529971e+00 -1.053529971e+00 -1.730537379e+00 -1.730537379e+00 -3.138712313e-01 -3.138712313e-01 2.12 -1.820241617e+00 -1.820241617e+00 -1.378424996e+00 -1.378424996e+00 -1.796674852e+00 -1.796674852e+00 -6.984983423e-01 -6.984983423e-01 2.14 -1.960340564e+00 -1.960340564e+00 -1.672249936e+00 -1.672249936e+00 -1.853974547e+00 -1.853974547e+00 -1.048814845e+00 -1.048814845e+00 2.16 -2.084949831e+00 -2.084949831e+00 -1.937213050e+00 -1.937213050e+00 -1.903049240e+00 -1.903049240e+00 -1.367161504e+00 -1.367161504e+00 2.18 -2.195187656e+00 -2.195187656e+00 -2.175380819e+00 -2.175380819e+00 -1.944472188e+00 -1.944472188e+00 -1.655734520e+00 -1.655734520e+00 2.20 -2.292101190e+00 -2.292101190e+00 -2.388686599e+00 -2.388686599e+00 -1.978780034e+00 -1.978780034e+00 -1.916593991e+00 -1.916593991e+00 2.22 -2.376670766e+00 -2.376670766e+00 -2.578938753e+00 -2.578938753e+00 -2.006475448e+00 -2.006475448e+00 -2.151671904e+00 -2.151671904e+00 2.24 -2.449813917e+00 -2.449813917e+00 -2.747828304e+00 -2.747828304e+00 -2.028029534e+00 -2.028029534e+00 -2.362779667e+00 -2.362779667e+00 2.26 -2.512389161e+00 -2.512389161e+00 -2.896936143e+00 -2.896936143e+00 -2.043884005e+00 -2.043884005e+00 -2.551615216e+00 -2.551615216e+00 2.28 -2.565199564e+00 -2.565199564e+00 -3.027739800e+00 -3.027739800e+00 -2.054453169e+00 -2.054453169e+00 -2.719769724e+00 -2.719769724e+00 2.30 -2.608996096e+00 -2.608996096e+00 -3.141619821e+00 -3.141619821e+00 -2.060125688e+00 -2.060125688e+00 -2.868733917e+00 -2.868733917e+00 2.32 -2.644480789e+00 -2.644480789e+00 -3.239865759e+00 -3.239865759e+00 -2.060890666e+00 -2.060890666e+00 -2.999904043e+00 -2.999904043e+00 2.34 -2.672309715e+00 -2.672309715e+00 -3.323681814e+00 -3.323681814e+00 -2.054344714e+00 -2.054344714e+00 -3.114587493e+00 -3.114587493e+00 2.36 -2.693095782e+00 -2.693095782e+00 -3.394192133e+00 -3.394192133e+00 -2.045599173e+00 -2.045599173e+00 -3.214008099e+00 -3.214008099e+00 2.38 -2.707411373e+00 -2.707411373e+00 -3.452445796e+00 -3.452445796e+00 -2.035189546e+00 -2.035189546e+00 -3.299311139e+00 -3.299311139e+00 2.40 -2.715790826e+00 -2.715790826e+00 -3.499421500e+00 -3.499421500e+00 -2.021476880e+00 -2.021476880e+00 -3.371568038e+00 -3.371568038e+00 2.42 -2.718732769e+00 -2.718732769e+00 -3.536031967e+00 -3.536031967e+00 -2.004727934e+00 -2.004727934e+00 -3.431780816e+00 -3.431780816e+00 2.44 -2.716702318e+00 -2.716702318e+00 -3.563128079e+00 -3.563128079e+00 -1.985193428e+00 -1.985193428e+00 -3.480886270e+00 -3.480886270e+00 2.46 -2.710133143e+00 -2.710133143e+00 -3.581502776e+00 -3.581502776e+00 -1.963109152e+00 -1.963109152e+00 -3.519759916e+00 -3.519759916e+00 2.48 -2.699429416e+00 -2.699429416e+00 -3.591894704e+00 -3.591894704e+00 -1.938697069e+00 -1.938697069e+00 -3.549219705e+00 -3.549219705e+00 2.50 -2.684967640e+00 -2.684967640e+00 -3.594991660e+00 -3.594991660e+00 -1.912166399e+00 -1.912166399e+00 -3.570029524e+00 -3.570029524e+00 2.52 -2.667098371e+00 -2.667098371e+00 -3.591433812e+00 -3.591433812e+00 -1.883714703e+00 -1.883714703e+00 -3.582902488e+00 -3.582902488e+00 2.54 -2.646147838e+00 -2.646147838e+00 -3.581816732e+00 -3.581816732e+00 -1.853528948e+00 -1.853528948e+00 -3.588504053e+00 -3.588504053e+00 2.56 -2.622410674e+00 -2.622410674e+00 -3.566694246e+00 -3.566694246e+00 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