# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = CrFe # 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 nan nan nan nan 0.88 nan nan nan nan 1.937811121e+05 1.937811121e+05 nan nan 0.90 nan nan nan nan 1.478935406e+05 1.478935406e+05 nan nan 0.92 nan nan nan nan 1.135356847e+05 1.135356847e+05 nan nan 0.94 nan nan nan nan 8.764912208e+04 8.764912208e+04 nan nan 0.96 nan nan nan nan 6.802807135e+04 6.802807135e+04 nan nan 0.98 nan nan nan nan 5.307057138e+04 5.307057138e+04 nan nan 1.00 6.385199970e+04 6.385199970e+04 nan nan 4.160539920e+04 4.160539920e+04 nan nan 1.02 5.028967762e+04 5.028967762e+04 nan nan 3.277075665e+04 3.277075665e+04 nan nan 1.04 3.978651287e+04 3.978651287e+04 nan nan 2.592861804e+04 2.592861804e+04 nan nan 1.06 3.161294526e+04 3.161294526e+04 nan nan 2.060383477e+04 2.060383477e+04 nan nan 1.08 2.522257752e+04 2.522257752e+04 nan nan 1.644054441e+04 1.644054441e+04 nan nan 1.10 2.020395718e+04 2.020395718e+04 nan nan 1.317076847e+04 1.317076847e+04 nan nan 1.12 1.624561949e+04 1.624561949e+04 2.387643496e+04 2.387643496e+04 1.059164883e+04 1.059164883e+04 2.803883782e+04 2.803883782e+04 1.14 1.311059692e+04 1.311059692e+04 1.926911744e+04 1.926911744e+04 8.548845678e+03 8.548845678e+03 2.263104732e+04 2.263104732e+04 1.16 1.061772111e+04 1.061772111e+04 1.560548975e+04 1.560548975e+04 6.924358622e+03 6.924358622e+03 1.833063475e+04 1.833063475e+04 1.18 8.627831703e+03 8.627831703e+03 1.268104745e+04 1.268104745e+04 5.627546711e+03 5.627546711e+03 1.489765369e+04 1.489765369e+04 1.20 7.033551643e+03 7.033551643e+03 1.033799291e+04 1.033799291e+04 4.588469205e+03 4.588469205e+03 1.214695613e+04 1.214695613e+04 1.22 5.751666693e+03 5.751666693e+03 8.454036138e+03 8.454036138e+03 3.752922379e+03 3.752922379e+03 9.935052074e+03 9.935052074e+03 1.24 4.717415221e+03 4.717415221e+03 6.934003890e+03 6.934003890e+03 3.078720803e+03 3.078720803e+03 8.150266608e+03 8.150266608e+03 1.26 3.880189362e+03 3.880189362e+03 5.703524750e+03 5.703524750e+03 2.532898117e+03 2.532898117e+03 6.705330188e+03 6.705330188e+03 1.28 3.200286347e+03 3.200286347e+03 4.704252800e+03 4.704252800e+03 2.089590913e+03 2.089590913e+03 5.531775563e+03 5.531775563e+03 1.30 2.646440273e+03 2.646440273e+03 3.890238232e+03 3.890238232e+03 1.728430260e+03 1.728430260e+03 4.575681433e+03 4.575681433e+03 1.32 2.193937444e+03 2.193937444e+03 3.225160936e+03 3.225160936e+03 1.433315150e+03 1.433315150e+03 3.794425155e+03 3.794425155e+03 1.34 1.823172588e+03 1.823172588e+03 2.680209949e+03 2.680209949e+03 1.191473032e+03 1.191473032e+03 3.154194603e+03 3.154194603e+03 1.36 1.518539294e+03 1.518539294e+03 2.232450769e+03 2.232450769e+03 9.927362447e+02 9.927362447e+02 2.628073228e+03 2.628073228e+03 1.38 1.267572748e+03 1.267572748e+03 1.863565955e+03 1.863565955e+03 8.289832836e+02 8.289832836e+02 2.194562103e+03 2.194562103e+03 1.40 1.060285297e+03 1.060285297e+03 1.558878474e+03 1.558878474e+03 6.937060184e+02 6.937060184e+02 1.836433974e+03 1.836433974e+03 1.42 8.886495261e+02 8.886495261e+02 1.306590539e+03 1.306590539e+03 5.816729792e+02 5.816729792e+02 1.539841206e+03 1.539841206e+03 1.44 7.461935225e+02 7.461935225e+02 1.097189568e+03 1.097189568e+03 4.886660783e+02 4.886660783e+02 1.293618692e+03 1.293618692e+03 1.46 6.276840644e+02 6.276840644e+02 9.229834291e+02 9.229834291e+02 4.112743781e+02 4.112743781e+02 1.088737411e+03 1.088737411e+03 1.48 5.288769300e+02 5.288769300e+02 7.777343856e+02 7.777343856e+02 3.467317725e+02 3.467317725e+02 9.178747247e+02 9.178747247e+02 1.50 4.463205665e+02 4.463205665e+02 6.563703342e+02 6.563703342e+02 2.927890368e+02 2.927890368e+02 7.750751024e+02 7.750751024e+02 1.52 3.772004739e+02 3.772004739e+02 5.547553471e+02 5.547553471e+02 2.476120303e+02 2.476120303e+02 6.554817575e+02 6.554817575e+02 1.54 3.192157266e+02 3.192157266e+02 4.695080424e+02 4.695080424e+02 2.097012214e+02 2.097012214e+02 5.551237586e+02 5.551237586e+02 1.56 2.704803832e+02 2.704803832e+02 3.978567710e+02 3.978567710e+02 1.778272226e+02 1.778272226e+02 4.707461295e+02 4.707461295e+02 1.58 2.294449687e+02 2.294449687e+02 3.375239201e+02 3.375239201e+02 1.509794736e+02 1.509794736e+02 3.996739668e+02 3.996739668e+02 1.60 1.948331665e+02 1.948331665e+02 2.866337430e+02 2.866337430e+02 1.283256124e+02 1.283256124e+02 3.397036756e+02 3.397036756e+02 1.62 1.655913248e+02 1.655913248e+02 2.436375948e+02 2.436375948e+02 1.091784717e+02 1.091784717e+02 2.890155999e+02 2.890155999e+02 1.64 1.408471500e+02 1.408471500e+02 2.072534297e+02 2.072534297e+02 9.296916357e+01 9.296916357e+01 2.461038613e+02 2.461038613e+02 1.66 1.198771732e+02 1.198771732e+02 1.764178695e+02 1.764178695e+02 7.922577811e+01 7.922577811e+01 2.097195457e+02 2.097195457e+02 1.68 1.020801589e+02 1.020801589e+02 1.502471134e+02 1.502471134e+02 6.755601884e+01 6.755601884e+01 1.788244213e+02 1.788244213e+02 1.70 8.695537258e+01 8.695537258e+01 1.280051065e+02 1.280051065e+02 5.763307464e+01 5.763307464e+01 1.525535581e+02 1.525535581e+02 1.72 7.408501528e+01 7.408501528e+01 1.090777181e+02 1.090777181e+02 4.918420054e+01 4.918420054e+01 1.301851202e+02 1.301851202e+02 1.74 6.311990760e+01 6.311990760e+01 9.295164212e+01 9.295164212e+01 4.198138124e+01 4.198138124e+01 1.111155832e+02 1.111155832e+02 1.76 5.376779534e+01 5.376779534e+01 7.919690218e+01 7.919690218e+01 3.583368215e+01 3.583368215e+01 9.483947517e+01 9.483947517e+01 1.78 4.578356591e+01 4.578356591e+01 6.745244585e+01 6.745244585e+01 3.058080404e+01 3.058080404e+01 8.093260390e+01 8.093260390e+01 1.80 3.896088451e+01 3.896088451e+01 5.741468931e+01 5.741468931e+01 2.608796899e+01 2.608796899e+01 6.903813899e+01 6.903813899e+01 1.82 3.312583981e+01 3.312583981e+01 4.882803253e+01 4.882803253e+01 2.224171380e+01 2.224171380e+01 5.885544624e+01 5.885544624e+01 1.84 2.813176559e+01 2.813176559e+01 4.147680167e+01 4.147680167e+01 1.894622055e+01 1.894622055e+01 5.013085793e+01 5.013085793e+01 1.86 2.385467734e+01 2.385467734e+01 3.517878125e+01 3.517878125e+01 1.612047378e+01 1.612047378e+01 4.264998854e+01 4.264998854e+01 1.88 2.018950933e+01 2.018950933e+01 2.977986962e+01 2.977986962e+01 1.369591584e+01 1.369591584e+01 3.623131445e+01 3.623131445e+01 1.90 1.704719049e+01 1.704719049e+01 2.514958794e+01 2.514958794e+01 1.161444305e+01 1.161444305e+01 3.072081128e+01 3.072081128e+01 1.92 1.435211515e+01 1.435211515e+01 2.117734217e+01 2.117734217e+01 9.826757755e+00 9.826757755e+00 2.598774875e+01 2.598774875e+01 1.94 1.203997922e+01 1.203997922e+01 1.776910869e+01 1.776910869e+01 8.290994735e+00 8.290994735e+00 2.192100700e+01 2.192100700e+01 1.96 1.005603744e+01 1.005603744e+01 1.484466987e+01 1.484466987e+01 6.971461373e+00 6.971461373e+00 1.842600435e+01 1.842600435e+01 1.98 8.353664671e+00 8.353664671e+00 1.233540071e+01 1.233540071e+01 5.837603632e+00 5.837603632e+00 1.542206101e+01 1.542206101e+01 2.00 6.893124718e+00 6.893124718e+00 1.018269733e+01 1.018269733e+01 4.863324363e+00 4.863324363e+00 1.284030512e+01 1.284030512e+01 2.02 5.640417955e+00 5.640417955e+00 8.336501845e+00 8.336501845e+00 4.026320900e+00 4.026320900e+00 1.062181409e+01 1.062181409e+01 2.04 4.566382722e+00 4.566382722e+00 6.754019944e+00 6.754019944e+00 3.307502551e+00 3.307502551e+00 8.716130646e+00 8.716130646e+00 2.06 3.646069984e+00 3.646069984e+00 5.398525533e+00 5.398525533e+00 2.690444528e+00 2.690444528e+00 7.079986004e+00 7.079986004e+00 2.08 2.858136570e+00 2.858136570e+00 4.238530676e+00 4.238530676e+00 2.161049117e+00 2.161049117e+00 5.676225722e+00 5.676225722e+00 2.10 2.184320098e+00 2.184320098e+00 3.247016492e+00 3.247016492e+00 1.707215113e+00 1.707215113e+00 4.472951345e+00 4.472951345e+00 2.12 1.608887545e+00 1.608887545e+00 2.400759563e+00 2.400759563e+00 1.318537874e+00 1.318537874e+00 3.442783493e+00 3.442783493e+00 2.14 1.118309396e+00 1.118309396e+00 1.679788411e+00 1.679788411e+00 9.860688099e-01 9.860688099e-01 2.562197101e+00 2.562197101e+00 2.16 7.009824422e-01 7.009824422e-01 1.066924321e+00 1.066924321e+00 7.021123262e-01 7.021123262e-01 1.810866495e+00 1.810866495e+00 2.18 3.469485006e-01 3.469485006e-01 5.473927518e-01 5.473927518e-01 4.600541177e-01 4.600541177e-01 1.171178623e+00 1.171178623e+00 2.20 4.767041190e-02 4.767041190e-02 1.084942679e-01 1.084942679e-01 2.542158825e-01 2.542158825e-01 6.279296678e-01 6.279296678e-01 2.22 -2.041981094e-01 -2.041981094e-01 -2.607173437e-01 -2.607173437e-01 7.971082114e-02 7.971082114e-02 1.679896783e-01 1.679896783e-01 2.24 -4.151120392e-01 -4.151120392e-01 -5.698190323e-01 -5.698190323e-01 -6.773412080e-02 -6.773412080e-02 -2.200136740e-01 -2.200136740e-01 2.26 -5.906830745e-01 -5.906830745e-01 -8.271181184e-01 -8.271181184e-01 -1.918127761e-01 -1.918127761e-01 -5.458989663e-01 -5.458989663e-01 2.28 -7.357633134e-01 -7.357633134e-01 -1.039789819e+00 -1.039789819e+00 -2.956990372e-01 -2.956990372e-01 -8.181520803e-01 -8.181520803e-01 2.30 -8.545474947e-01 -8.545474947e-01 -1.214033237e+00 -1.214033237e+00 -3.821196961e-01 -3.821196961e-01 -1.044148870e+00 -1.044148870e+00 2.32 -9.506549061e-01 -9.506549061e-01 -1.355197966e+00 -1.355197966e+00 -4.534101216e-01 -4.534101216e-01 -1.230298230e+00 -1.230298230e+00 2.34 -1.027177854e+00 -1.027177854e+00 -1.467892548e+00 -1.467892548e+00 -5.115621957e-01 -5.115621957e-01 -1.382148391e+00 -1.382148391e+00 2.36 -1.086802214e+00 -1.086802214e+00 -1.556135621e+00 -1.556135621e+00 -5.583238012e-01 -5.583238012e-01 -1.504495786e+00 -1.504495786e+00 2.38 -1.131902239e+00 -1.131902239e+00 -1.623485705e+00 -1.623485705e+00 -5.952845206e-01 -5.952845206e-01 -1.601478627e+00 -1.601478627e+00 2.40 -1.164551570e+00 -1.164551570e+00 -1.673037835e+00 -1.673037835e+00 -6.238346314e-01 -6.238346314e-01 -1.676652879e+00 -1.676652879e+00 2.42 -1.186559755e+00 -1.186559755e+00 -1.707474871e+00 -1.707474871e+00 -6.451843140e-01 -6.451843140e-01 -1.733055262e+00 -1.733055262e+00 2.44 -1.199506727e+00 -1.199506727e+00 -1.729117813e+00 -1.729117813e+00 -6.603865968e-01 -6.603865968e-01 -1.773298410e+00 -1.773298410e+00 2.46 -1.204772300e+00 -1.204772300e+00 -1.739968815e+00 -1.739968815e+00 -6.703570492e-01 -6.703570492e-01 -1.799672811e+00 -1.799672811e+00 2.48 -1.203561404e+00 -1.203561404e+00 -1.741747920e+00 -1.741747920e+00 -6.758906819e-01 -6.758906819e-01 -1.814177286e+00 -1.814177286e+00 2.50 -1.196925635e+00 -1.196925635e+00 -1.735924401e+00 -1.735924401e+00 -6.776764476e-01 -6.776764476e-01 -1.818576995e+00 -1.818576995e+00 2.52 -1.185781659e+00 -1.185781659e+00 -1.723743476e+00 -1.723743476e+00 -6.763096768e-01 -6.763096768e-01 -1.814390696e+00 -1.814390696e+00 2.54 -1.170926887e+00 -1.170926887e+00 -1.706249022e+00 -1.706249022e+00 -6.723027353e-01 -6.723027353e-01 -1.802927227e+00 -1.802927227e+00 2.56 -1.153052814e+00 -1.153052814e+00 -1.684302990e+00 -1.684302990e+00 -6.660941487e-01 -6.660941487e-01 -1.785361387e+00 -1.785361387e+00 2.58 -1.132756305e+00 -1.132756305e+00 -1.658635855e+00 -1.658635855e+00 -6.580564039e-01 -6.580564039e-01 -1.762729055e+00 -1.762729055e+00 2.60 -1.110546202e+00 -1.110546202e+00 -1.629910544e+00 -1.629910544e+00 -6.485026072e-01 -6.485026072e-01 -1.735924165e+00 -1.735924165e+00 2.62 -1.086849348e+00 -1.086849348e+00 -1.598676673e+00 -1.598676673e+00 -6.376921552e-01 -6.376921552e-01 -1.705712074e+00 -1.705712074e+00 2.64 -1.062023266e+00 -1.062023266e+00 -1.565392129e+00 -1.565392129e+00 -6.258417619e-01 -6.258417619e-01 -1.672751295e+00 -1.672751295e+00 2.66 -1.036362406e+00 -1.036362406e+00 -1.530500053e+00 -1.530500053e+00 -6.131628395e-01 -6.131628395e-01 -1.637606216e+00 -1.637606216e+00 2.68 -1.010102695e+00 -1.010102695e+00 -1.494403358e+00 -1.494403358e+00 -5.998482151e-01 -5.998482151e-01 -1.600762601e+00 -1.600762601e+00 2.70 -9.834255857e-01 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-7.984888639e-01 -1.192991045e+00 -1.192991045e+00 -4.849492174e-01 -4.849492174e-01 -1.286287419e+00 -1.286287419e+00 2.86 -7.737405227e-01 -7.737405227e-01 -1.156088510e+00 -1.156088510e+00 -4.705987363e-01 -4.705987363e-01 -1.247794066e+00 -1.247794066e+00 2.88 -7.496017987e-01 -7.496017987e-01 -1.119677345e+00 -1.119677345e+00 -4.563794210e-01 -4.563794210e-01 -1.209893340e+00 -1.209893340e+00 2.90 -7.260884257e-01 -7.260884257e-01 -1.083826997e+00 -1.083826997e+00 -4.423227477e-01 -4.423227477e-01 -1.172670647e+00 -1.172670647e+00 2.92 -7.031982624e-01 -7.031982624e-01 -1.048600290e+00 -1.048600290e+00 -4.284583337e-01 -4.284583337e-01 -1.136199900e+00 -1.136199900e+00 2.94 -6.809115615e-01 -6.809115615e-01 -1.014052222e+00 -1.014052222e+00 -4.148121288e-01 -4.148121288e-01 -1.100528683e+00 -1.100528683e+00 2.96 -6.591920464e-01 -6.591920464e-01 -9.802309492e-01 -9.802309492e-01 -4.014069124e-01 -4.014069124e-01 -1.065690022e+00 -1.065690022e+00 2.98 -6.380204625e-01 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