# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = AlMn # 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 nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan -2.423889541e+05 -2.423889541e+05 nan nan 0.94 nan nan nan nan -9.583282277e+04 -9.583282277e+04 nan nan 0.96 nan nan nan nan -2.671486595e+04 -2.671486595e+04 nan nan 0.98 nan nan nan nan -3.796429300e+03 -3.796429300e+03 nan nan 1.00 nan nan nan nan -9.338327047e+02 -9.338327047e+02 nan nan 1.02 nan nan nan nan -8.467091493e+02 -8.467091493e+02 nan nan 1.04 nan nan nan nan -7.669554900e+02 -7.669554900e+02 nan nan 1.06 -1.203205190e+03 -1.203205190e+03 nan nan -6.944624053e+02 -6.944624053e+02 nan nan 1.08 -1.075058160e+03 -1.075058160e+03 nan nan -6.285411479e+02 -6.285411479e+02 nan nan 1.10 -9.574896358e+02 -9.574896358e+02 nan nan -5.684574593e+02 -5.684574593e+02 nan nan 1.12 -8.499798115e+02 -8.499798115e+02 nan nan -5.135696328e+02 -5.135696328e+02 nan nan 1.14 -7.520119559e+02 -7.520119559e+02 nan nan -4.633397822e+02 -4.633397822e+02 nan nan 1.16 -6.630568808e+02 -6.630568808e+02 nan nan -4.172168283e+02 -4.172168283e+02 nan nan 1.18 -5.825210705e+02 -5.825210705e+02 -9.692129564e+02 -9.692129564e+02 -3.746439380e+02 -3.746439380e+02 -1.063652124e+03 -1.063652124e+03 1.20 -5.098125791e+02 -5.098125791e+02 -8.580322272e+02 -8.580322272e+02 -3.350576874e+02 -3.350576874e+02 -9.480989661e+02 -9.480989661e+02 1.22 -4.443608042e+02 -4.443608042e+02 -7.551053690e+02 -7.551053690e+02 -2.981422206e+02 -2.981422206e+02 -8.413435538e+02 -8.413435538e+02 1.24 -3.855813402e+02 -3.855813402e+02 -6.601598995e+02 -6.601598995e+02 -2.638328782e+02 -2.638328782e+02 -7.429393243e+02 -7.429393243e+02 1.26 -3.329175976e+02 -3.329175976e+02 -5.729122532e+02 -5.729122532e+02 -2.320582529e+02 -2.320582529e+02 -6.524716514e+02 -6.524716514e+02 1.28 -2.858152691e+02 -2.858152691e+02 -4.930912005e+02 -4.930912005e+02 -2.027524092e+02 -2.027524092e+02 -5.695194716e+02 -5.695194716e+02 1.30 -2.437962384e+02 -2.437962384e+02 -4.204156950e+02 -4.204156950e+02 -1.758442688e+02 -1.758442688e+02 -4.936551989e+02 -4.936551989e+02 1.32 -2.064002879e+02 -2.064002879e+02 -3.545697237e+02 -3.545697237e+02 -1.512456470e+02 -1.512456470e+02 -4.244526758e+02 -4.244526758e+02 1.34 -1.731664729e+02 -1.731664729e+02 -2.952429873e+02 -2.952429873e+02 -1.288714846e+02 -1.288714846e+02 -3.615095565e+02 -3.615095565e+02 1.36 -1.436318708e+02 -1.436318708e+02 -2.421358435e+02 -2.421358435e+02 -1.086421149e+02 -1.086421149e+02 -3.045204537e+02 -3.045204537e+02 1.38 -1.173186527e+02 -1.173186527e+02 -1.949203917e+02 -1.949203917e+02 -9.083160986e+01 -9.083160986e+01 -2.531961541e+02 -2.531961541e+02 1.40 -9.385231250e+01 -9.385231250e+01 -1.532528772e+02 -1.532528772e+02 -7.505581304e+01 -7.505581304e+01 -2.072308249e+02 -2.072308249e+02 1.42 -7.307397799e+01 -7.307397799e+01 -1.167971329e+02 -1.167971329e+02 -6.106103617e+01 -6.106103617e+01 -1.663147330e+02 -1.663147330e+02 1.44 -5.483782806e+01 -5.483782806e+01 -8.521597717e+01 -8.521597717e+01 -4.875409709e+01 -4.875409709e+01 -1.301343391e+02 -1.301343391e+02 1.46 -3.901005057e+01 -3.901005057e+01 -5.815923801e+01 -5.815923801e+01 -3.803303638e+01 -3.803303638e+01 -9.839857971e+01 -9.839857971e+01 1.48 -2.545720746e+01 -2.545720746e+01 -3.527683691e+01 -3.527683691e+01 -2.879398747e+01 -2.879398747e+01 -7.084827969e+01 -7.084827969e+01 1.50 -1.402866710e+01 -1.402866710e+01 -1.623807136e+01 -1.623807136e+01 -2.094124045e+01 -2.094124045e+01 -4.722580967e+01 -4.722580967e+01 1.52 -4.564374331e+00 -4.564374331e+00 -7.277642451e-01 -7.277642451e-01 -1.438573764e+01 -1.438573764e+01 -2.726374365e+01 -2.726374365e+01 1.54 3.090539271e+00 3.090539271e+00 1.158316728e+01 1.158316728e+01 -9.030741719e+00 -9.030741719e+00 -1.068504993e+01 -1.068504993e+01 1.56 9.089403695e+00 9.089403695e+00 2.104158216e+01 2.104158216e+01 -4.767058944e+00 -4.767058944e+00 2.787832435e+00 2.787832435e+00 1.58 1.359149466e+01 1.359149466e+01 2.797307177e+01 2.797307177e+01 -1.482698085e+00 -1.482698085e+00 1.342909427e+01 1.342909427e+01 1.60 1.675415557e+01 1.675415557e+01 3.268179893e+01 3.268179893e+01 9.282227360e-01 9.282227360e-01 2.151245760e+01 2.151245760e+01 1.62 1.872388299e+01 1.872388299e+01 3.545827466e+01 3.545827466e+01 2.564609690e+00 2.564609690e+00 2.731535218e+01 2.731535218e+01 1.64 1.944452846e+01 1.944452846e+01 3.659021546e+01 3.659021546e+01 3.524140069e+00 3.524140069e+00 3.111880660e+01 3.111880660e+01 1.66 1.891368104e+01 1.891368104e+01 3.637612027e+01 3.637612027e+01 3.910107053e+00 3.910107053e+00 3.320274818e+01 3.320274818e+01 1.68 1.774632855e+01 1.774632855e+01 3.512566866e+01 3.512566866e+01 3.831580741e+00 3.831580741e+00 3.384592538e+01 3.384592538e+01 1.70 1.610310764e+01 1.610310764e+01 3.314321171e+01 3.314321171e+01 3.398809002e+00 3.398809002e+00 3.333066169e+01 3.333066169e+01 1.72 1.414263424e+01 1.414263424e+01 3.066427767e+01 3.066427767e+01 2.720241127e+00 2.720241127e+00 3.194391106e+01 3.194391106e+01 1.74 1.202272466e+01 1.202272466e+01 2.790084478e+01 2.790084478e+01 1.902186834e+00 1.902186834e+00 2.996684943e+01 2.996684943e+01 1.76 9.901896553e+00 9.901896553e+00 2.506322400e+01 2.506322400e+01 1.048799200e+00 1.048799200e+00 2.766274875e+01 2.766274875e+01 1.78 7.971137428e+00 7.971137428e+00 2.235756163e+01 2.235756163e+01 2.611569587e-01 2.611569587e-01 2.528329673e+01 2.528329673e+01 1.80 6.257205373e+00 6.257205373e+00 1.975154497e+01 1.975154497e+01 -4.218800280e-01 -4.218800280e-01 2.294743657e+01 2.294743657e+01 1.82 4.725079949e+00 4.725079949e+00 1.689936628e+01 1.689936628e+01 -1.015975371e+00 -1.015975371e+00 2.066021131e+01 2.066021131e+01 1.84 3.355552087e+00 3.355552087e+00 1.430624211e+01 1.430624211e+01 -1.527420049e+00 -1.527420049e+00 1.806001799e+01 1.806001799e+01 1.86 2.126829083e+00 2.126829083e+00 1.195173965e+01 1.195173965e+01 -1.963393995e+00 -1.963393995e+00 1.545149994e+01 1.545149994e+01 1.88 1.020926260e+00 1.020926260e+00 9.819574425e+00 9.819574425e+00 -2.330493477e+00 -2.330493477e+00 1.306666935e+01 1.306666935e+01 1.90 2.570047902e-02 2.570047902e-02 7.895172658e+00 7.895172658e+00 -2.635178391e+00 -2.635178391e+00 1.091190857e+01 1.091190857e+01 1.92 -8.663433198e-01 -8.663433198e-01 6.180559312e+00 6.180559312e+00 -2.884783005e+00 -2.884783005e+00 8.965442614e+00 8.965442614e+00 1.94 -1.660848135e+00 -1.660848135e+00 4.658181206e+00 4.658181206e+00 -3.088743561e+00 -3.088743561e+00 7.208274019e+00 7.208274019e+00 1.96 -2.363558866e+00 -2.363558866e+00 3.286323043e+00 3.286323043e+00 -3.258193711e+00 -3.258193711e+00 5.657929154e+00 5.657929154e+00 1.98 -2.981176700e+00 -2.981176700e+00 2.045244264e+00 2.045244264e+00 -3.403233073e+00 -3.403233073e+00 4.263760041e+00 4.263760041e+00 2.00 -3.521892737e+00 -3.521892737e+00 9.218514921e-01 9.218514921e-01 -3.530472982e+00 -3.530472982e+00 3.007502982e+00 3.007502982e+00 2.02 -3.994844948e+00 -3.994844948e+00 -9.124873385e-02 -9.124873385e-02 -3.643370085e+00 -3.643370085e+00 1.874385425e+00 1.874385425e+00 2.04 -4.407738956e+00 -4.407738956e+00 -9.997148388e-01 -9.997148388e-01 -3.744097926e+00 -3.744097926e+00 8.522733039e-01 8.522733039e-01 2.06 -4.765065693e+00 -4.765065693e+00 -1.810018083e+00 -1.810018083e+00 -3.834792887e+00 -3.834792887e+00 -6.809145293e-02 -6.809145293e-02 2.08 -5.068644613e+00 -5.068644613e+00 -2.529624004e+00 -2.529624004e+00 -3.917586727e+00 -3.917586727e+00 -8.942843209e-01 -8.942843209e-01 2.10 -5.319416732e+00 -5.319416732e+00 -3.165658615e+00 -3.165658615e+00 -3.993985167e+00 -3.993985167e+00 -1.633522410e+00 -1.633522410e+00 2.12 -5.518629189e+00 -5.518629189e+00 -3.724520565e+00 -3.724520565e+00 -4.064717744e+00 -4.064717744e+00 -2.293566399e+00 -2.293566399e+00 2.14 -5.668132160e+00 -5.668132160e+00 -4.211962136e+00 -4.211962136e+00 -4.129882341e+00 -4.129882341e+00 -2.882839139e+00 -2.882839139e+00 2.16 -5.770243685e+00 -5.770243685e+00 -4.633455697e+00 -4.633455697e+00 -4.189244569e+00 -4.189244569e+00 -3.409916482e+00 -3.409916482e+00 2.18 -5.828359946e+00 -5.828359946e+00 -4.994967264e+00 -4.994967264e+00 -4.242743711e+00 -4.242743711e+00 -3.882518169e+00 -3.882518169e+00 2.20 -5.847825685e+00 -5.847825685e+00 -5.303876545e+00 -5.303876545e+00 -4.291071912e+00 -4.291071912e+00 -4.306799258e+00 -4.306799258e+00 2.22 -5.836025700e+00 -5.836025700e+00 -5.569076660e+00 -5.569076660e+00 -4.335822951e+00 -4.335822951e+00 -4.687628523e+00 -4.687628523e+00 2.24 -5.800948963e+00 -5.800948963e+00 -5.799492739e+00 -5.799492739e+00 -4.378831351e+00 -4.378831351e+00 -5.029040427e+00 -5.029040427e+00 2.26 -5.749068148e+00 -5.749068148e+00 -6.001848324e+00 -6.001848324e+00 -4.421117856e+00 -4.421117856e+00 -5.334367668e+00 -5.334367668e+00 2.28 -5.684403546e+00 -5.684403546e+00 -6.179772969e+00 -6.179772969e+00 -4.462468433e+00 -4.462468433e+00 -5.606217585e+00 -5.606217585e+00 2.30 -5.609308138e+00 -5.609308138e+00 -6.334740136e+00 -6.334740136e+00 -4.501912701e+00 -4.501912701e+00 -5.846481528e+00 -5.846481528e+00 2.32 -5.525723421e+00 -5.525723421e+00 -6.467516042e+00 -6.467516042e+00 -4.538436677e+00 -4.538436677e+00 -6.056568755e+00 -6.056568755e+00 2.34 -5.435915268e+00 -5.435915268e+00 -6.579072867e+00 -6.579072867e+00 -4.571403862e+00 -4.571403862e+00 -6.237669434e+00 -6.237669434e+00 2.36 -5.342513158e+00 -5.342513158e+00 -6.670720996e+00 -6.670720996e+00 -4.600600675e+00 -4.600600675e+00 -6.390878858e+00 -6.390878858e+00 2.38 -5.247997987e+00 -5.247997987e+00 -6.743696358e+00 -6.743696358e+00 -4.625959449e+00 -4.625959449e+00 -6.517332985e+00 -6.517332985e+00 2.40 -5.154451146e+00 -5.154451146e+00 -6.798973380e+00 -6.798973380e+00 -4.647431193e+00 -4.647431193e+00 -6.618428215e+00 -6.618428215e+00 2.42 -5.063549475e+00 -5.063549475e+00 -6.837329396e+00 -6.837329396e+00 -4.664964199e+00 -4.664964199e+00 -6.696119470e+00 -6.696119470e+00 2.44 -4.976559727e+00 -4.976559727e+00 -6.859351836e+00 -6.859351836e+00 -4.678480897e+00 -4.678480897e+00 -6.752817636e+00 -6.752817636e+00 2.46 -4.894372501e+00 -4.894372501e+00 -6.865495977e+00 -6.865495977e+00 -4.687870563e+00 -4.687870563e+00 -6.790927701e+00 -6.790927701e+00 2.48 -4.817526187e+00 -4.817526187e+00 -6.856105144e+00 -6.856105144e+00 -4.692958778e+00 -4.692958778e+00 -6.812265707e+00 -6.812265707e+00 2.50 -4.746267445e+00 -4.746267445e+00 -6.831415630e+00 -6.831415630e+00 -4.693512407e+00 -4.693512407e+00 -6.818056574e+00 -6.818056574e+00 2.52 -4.680603709e+00 -4.680603709e+00 -6.791572751e+00 -6.791572751e+00 -4.689231121e+00 -4.689231121e+00 -6.809424541e+00 -6.809424541e+00 2.54 -4.620356788e+00 -4.620356788e+00 -6.736689377e+00 -6.736689377e+00 -4.679768937e+00 -4.679768937e+00 -6.787879172e+00 -6.787879172e+00 2.56 -4.565218387e+00 -4.565218387e+00 -6.666937179e+00 -6.666937179e+00 -4.664785338e+00 -4.664785338e+00 -6.755267570e+00 -6.755267570e+00 2.58 -4.514797193e+00 -4.514797193e+00 -6.582754358e+00 -6.582754358e+00 -4.644049916e+00 -4.644049916e+00 -6.713307096e+00 -6.713307096e+00 2.60 -4.468655785e+00 -4.468655785e+00 -6.485136138e+00 -6.485136138e+00 -4.617593444e+00 -4.617593444e+00 -6.663096105e+00 -6.663096105e+00 2.62 -4.426342214e+00 -4.426342214e+00 -6.375903660e+00 -6.375903660e+00 -4.585847983e+00 -4.585847983e+00 -6.605022924e+00 -6.605022924e+00 2.64 -4.387410213e+00 -4.387410213e+00 -6.257692076e+00 -6.257692076e+00 -4.549649270e+00 -4.549649270e+00 -6.539139022e+00 -6.539139022e+00 2.66 -4.351429083e+00 -4.351429083e+00 -6.133467759e+00 -6.133467759e+00 -4.510000104e+00 -4.510000104e+00 -6.465485919e+00 -6.465485919e+00 2.68 -4.317981544e+00 -4.317981544e+00 -6.005761122e+00 -6.005761122e+00 -4.467694901e+00 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