# 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 = EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 # composition = MnPd # 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 2024-11-27 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 nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan 2.705371803e+02 2.705371803e+02 nan nan 1.02 nan nan nan nan 2.349880489e+02 2.349880489e+02 nan nan 1.04 nan nan nan nan 2.056338881e+02 2.056338881e+02 nan nan 1.06 nan nan nan nan 1.812038607e+02 1.812038607e+02 nan nan 1.08 nan nan nan nan 1.607220687e+02 1.607220687e+02 nan nan 1.10 nan nan nan nan 1.434413101e+02 1.434413101e+02 nan nan 1.12 nan nan nan nan 1.287789679e+02 1.287789679e+02 nan nan 1.14 nan nan nan nan 1.162664061e+02 1.162664061e+02 nan nan 1.16 2.784862523e+02 2.784862523e+02 nan nan 1.055175756e+02 1.055175756e+02 nan nan 1.18 2.465144581e+02 2.465144581e+02 nan nan 9.622508383e+01 9.622508383e+01 nan nan 1.20 2.192462080e+02 2.192462080e+02 nan nan 8.812501464e+01 8.812501464e+01 nan nan 1.22 1.958620070e+02 1.958620070e+02 nan nan 8.100744856e+01 8.100744856e+01 nan nan 1.24 1.757670593e+02 1.757670593e+02 nan nan 7.470704545e+01 7.470704545e+01 nan nan 1.26 1.584716199e+02 1.584716199e+02 4.084785521e+02 4.084785521e+02 6.909582733e+01 6.909582733e+01 nan nan 1.28 1.435142503e+02 1.435142503e+02 3.609178465e+02 3.609178465e+02 6.359810660e+01 6.359810660e+01 5.991084144e+02 5.991084144e+02 1.30 1.305028473e+02 1.305028473e+02 3.201003072e+02 3.201003072e+02 5.744798461e+01 5.744798461e+01 5.259067961e+02 5.259067961e+02 1.32 1.191230653e+02 1.191230653e+02 2.849288291e+02 2.849288291e+02 5.202569522e+01 5.202569522e+01 4.631182753e+02 4.631182753e+02 1.34 1.091238727e+02 1.091238727e+02 2.545310434e+02 2.545310434e+02 4.723490732e+01 4.723490732e+01 4.091176295e+02 4.091176295e+02 1.36 1.002901245e+02 1.002901245e+02 2.281752198e+02 2.281752198e+02 4.298847484e+01 4.298847484e+01 3.625457329e+02 3.625457329e+02 1.38 9.242627515e+01 9.242627515e+01 2.052172542e+02 2.052172542e+02 3.918212298e+01 3.918212298e+01 3.222474856e+02 3.222474856e+02 1.40 8.537075600e+01 8.537075600e+01 1.851274640e+02 1.851274640e+02 3.573600321e+01 3.573600321e+01 2.872554053e+02 2.872554053e+02 1.42 7.900575314e+01 7.900575314e+01 1.674834958e+02 1.674834958e+02 3.260192161e+01 3.260192161e+01 2.567683355e+02 2.567683355e+02 1.44 7.325382485e+01 7.325382485e+01 1.519267901e+02 1.519267901e+02 2.973775865e+01 2.973775865e+01 2.301185220e+02 2.301185220e+02 1.46 6.749067208e+01 6.749067208e+01 1.381501251e+02 1.381501251e+02 2.709389391e+01 2.709389391e+01 2.067566008e+02 2.067566008e+02 1.48 6.136261212e+01 6.136261212e+01 1.259153010e+02 1.259153010e+02 2.462516403e+01 2.462516403e+01 1.862332247e+02 1.862332247e+02 1.50 5.589090170e+01 5.589090170e+01 1.150496404e+02 1.150496404e+02 2.238813172e+01 2.238813172e+01 1.681636677e+02 1.681636677e+02 1.52 5.097029299e+01 5.097029299e+01 1.053999141e+02 1.053999141e+02 2.037601923e+01 2.037601923e+01 1.522064891e+02 1.522064891e+02 1.54 4.653302894e+01 4.653302894e+01 9.679345096e+01 9.679345096e+01 1.855735037e+01 1.855735037e+01 1.380676753e+02 1.380676753e+02 1.56 4.251819799e+01 4.251819799e+01 8.906156040e+01 8.906156040e+01 1.689432245e+01 1.689432245e+01 1.255047527e+02 1.255047527e+02 1.58 3.886754151e+01 3.886754151e+01 8.181897201e+01 8.181897201e+01 1.536453986e+01 1.536453986e+01 1.143166427e+02 1.143166427e+02 1.60 3.554897145e+01 3.554897145e+01 7.423391904e+01 7.423391904e+01 1.396254861e+01 1.396254861e+01 1.043296131e+02 1.043296131e+02 1.62 3.255079277e+01 3.255079277e+01 6.746698794e+01 6.746698794e+01 1.268696197e+01 1.268696197e+01 9.538895042e+01 9.538895042e+01 1.64 2.984686173e+01 2.984686173e+01 6.143884403e+01 6.143884403e+01 1.152815762e+01 1.152815762e+01 8.657953332e+01 8.657953332e+01 1.66 2.738523050e+01 2.738523050e+01 5.603868830e+01 5.603868830e+01 1.046898849e+01 1.046898849e+01 7.827896398e+01 7.827896398e+01 1.68 2.506315467e+01 2.506315467e+01 5.115612097e+01 5.115612097e+01 9.494108058e+00 9.494108058e+00 7.082475228e+01 7.082475228e+01 1.70 2.290889084e+01 2.290889084e+01 4.670798335e+01 4.670798335e+01 8.594816842e+00 8.594816842e+00 6.410580404e+01 6.410580404e+01 1.72 2.090365012e+01 2.090365012e+01 4.263982507e+01 4.263982507e+01 7.767935144e+00 7.767935144e+00 5.802238161e+01 5.802238161e+01 1.74 1.903263950e+01 1.903263950e+01 3.891624314e+01 3.891624314e+01 7.012687803e+00 7.012687803e+00 5.250019402e+01 5.250019402e+01 1.76 1.728326614e+01 1.728326614e+01 3.551132618e+01 3.551132618e+01 6.327682737e+00 6.327682737e+00 4.749215870e+01 4.749215870e+01 1.78 1.564431934e+01 1.564431934e+01 3.239590610e+01 3.239590610e+01 5.708434098e+00 5.708434098e+00 4.296575094e+01 4.296575094e+01 1.80 1.410703642e+01 1.410703642e+01 2.948556075e+01 2.948556075e+01 5.147118100e+00 5.147118100e+00 3.888511313e+01 3.888511313e+01 1.82 1.266741243e+01 1.266741243e+01 2.680885724e+01 2.680885724e+01 4.634428807e+00 4.634428807e+00 3.515636918e+01 3.515636918e+01 1.84 1.132557753e+01 1.132557753e+01 2.433352768e+01 2.433352768e+01 4.161982248e+00 4.161982248e+00 3.178839286e+01 3.178839286e+01 1.86 1.008025557e+01 1.008025557e+01 2.203626294e+01 2.203626294e+01 3.724474119e+00 3.724474119e+00 2.873266467e+01 2.873266467e+01 1.88 8.924112250e+00 8.924112250e+00 1.990164420e+01 1.990164420e+01 3.320020204e+00 3.320020204e+00 2.594756154e+01 2.594756154e+01 1.90 7.845947946e+00 7.845947946e+00 1.792130182e+01 1.792130182e+01 2.948534892e+00 2.948534892e+00 2.340113147e+01 2.340113147e+01 1.92 6.836211357e+00 6.836211357e+00 1.609420434e+01 1.609420434e+01 2.609747540e+00 2.609747540e+00 2.106925048e+01 2.106925048e+01 1.94 5.889843085e+00 5.889843085e+00 1.442370479e+01 1.442370479e+01 2.301356989e+00 2.301356989e+00 1.893228870e+01 1.893228870e+01 1.96 5.006401898e+00 5.006401898e+00 1.290903175e+01 1.290903175e+01 2.018017647e+00 2.018017647e+00 1.697303963e+01 1.697303963e+01 1.98 4.188674021e+00 4.188674021e+00 1.153755859e+01 1.153755859e+01 1.752292531e+00 1.752292531e+00 1.517679207e+01 1.517679207e+01 2.00 3.440127127e+00 3.440127127e+00 1.028724788e+01 1.028724788e+01 1.497133707e+00 1.497133707e+00 1.353049349e+01 1.353049349e+01 2.02 2.761683480e+00 2.761683480e+00 9.135838934e+00 9.135838934e+00 1.247288910e+00 1.247288910e+00 1.202017306e+01 1.202017306e+01 2.04 2.149984669e+00 2.149984669e+00 8.066543523e+00 8.066543523e+00 9.990907046e-01 9.990907046e-01 1.063021575e+01 1.063021575e+01 2.06 1.598956024e+00 1.598956024e+00 7.068332599e+00 7.068332599e+00 7.503712266e-01 7.503712266e-01 9.345568191e+00 9.345568191e+00 2.08 1.102382650e+00 1.102382650e+00 6.133927344e+00 6.133927344e+00 5.008483707e-01 5.008483707e-01 8.154295666e+00 8.154295666e+00 2.10 6.550794163e-01 6.550794163e-01 5.257749220e+00 5.257749220e+00 2.519820277e-01 2.519820277e-01 7.048446306e+00 7.048446306e+00 2.12 2.533244028e-01 2.533244028e-01 4.435431615e+00 4.435431615e+00 6.120477028e-03 6.120477027e-03 6.023238040e+00 6.023238040e+00 2.14 -1.045597834e-01 -1.045597834e-01 3.663910982e+00 3.663910982e+00 -2.342295979e-01 -2.342295979e-01 5.075107367e+00 5.075107367e+00 2.16 -4.181351151e-01 -4.181351151e-01 2.941731304e+00 2.941731304e+00 -4.667169567e-01 -4.667169567e-01 4.199818033e+00 4.199818033e+00 2.18 -6.858177334e-01 -6.858177334e-01 2.269196140e+00 2.269196140e+00 -6.892599355e-01 -6.892599355e-01 3.391803845e+00 3.391803845e+00 2.20 -9.067848324e-01 -9.067848324e-01 1.647599503e+00 1.647599503e+00 -9.003267623e-01 -9.003267623e-01 2.645031418e+00 2.645031418e+00 2.22 -1.082989109e+00 -1.082989109e+00 1.077203156e+00 1.077203156e+00 -1.099336913e+00 -1.099336913e+00 1.954022084e+00 1.954022084e+00 2.24 -1.219856008e+00 -1.219856008e+00 5.553050114e-01 5.553050114e-01 -1.286551512e+00 -1.286551512e+00 1.313831295e+00 1.313831295e+00 2.26 -1.324726089e+00 -1.324726089e+00 7.641056103e-02 7.641056103e-02 -1.462421535e+00 -1.462421535e+00 7.196403183e-01 7.196403183e-01 2.28 -1.404577144e+00 -1.404577144e+00 -3.656351040e-01 -3.656351040e-01 -1.627158661e+00 -1.627158661e+00 1.668829579e-01 1.668829579e-01 2.30 -1.464948629e+00 -1.464948629e+00 -7.758208068e-01 -7.758208068e-01 -1.781116440e+00 -1.781116440e+00 -3.482217878e-01 -3.482217878e-01 2.32 -1.510295402e+00 -1.510295402e+00 -1.157708937e+00 -1.157708937e+00 -1.925639891e+00 -1.925639891e+00 -8.281527367e-01 -8.281527367e-01 2.34 -1.544727335e+00 -1.544727335e+00 -1.514027977e+00 -1.514027977e+00 -2.063475442e+00 -2.063475442e+00 -1.273990359e+00 -1.273990359e+00 2.36 -1.572203395e+00 -1.572203395e+00 -1.846978411e+00 -1.846978411e+00 -2.197994635e+00 -2.197994635e+00 -1.685725691e+00 -1.685725691e+00 2.38 -1.596051254e+00 -1.596051254e+00 -2.157947526e+00 -2.157947526e+00 -2.331499571e+00 -2.331499571e+00 -2.062704531e+00 -2.062704531e+00 2.40 -1.618477753e+00 -1.618477753e+00 -2.447051019e+00 -2.447051019e+00 -2.464077778e+00 -2.464077778e+00 -2.404063328e+00 -2.404063328e+00 2.42 -1.640610451e+00 -1.640610451e+00 -2.713254062e+00 -2.713254062e+00 -2.593948953e+00 -2.593948953e+00 -2.709337324e+00 -2.709337324e+00 2.44 -1.662920689e+00 -1.662920689e+00 -2.954976786e+00 -2.954976786e+00 -2.718683024e+00 -2.718683024e+00 -2.979198478e+00 -2.979198478e+00 2.46 -1.685622840e+00 -1.685622840e+00 -3.170655223e+00 -3.170655223e+00 -2.836186813e+00 -2.836186813e+00 -3.215801778e+00 -3.215801778e+00 2.48 -1.708861402e+00 -1.708861402e+00 -3.359040894e+00 -3.359040894e+00 -2.945056348e+00 -2.945056348e+00 -3.422197379e+00 -3.422197379e+00 2.50 -1.732709792e+00 -1.732709792e+00 -3.519315589e+00 -3.519315589e+00 -3.044450621e+00 -3.044450621e+00 -3.601077767e+00 -3.601077767e+00 2.52 -1.757030925e+00 -1.757030925e+00 -3.651111317e+00 -3.651111317e+00 -3.133672573e+00 -3.133672573e+00 -3.753966545e+00 -3.753966545e+00 2.54 -1.781419500e+00 -1.781419500e+00 -3.754663249e+00 -3.754663249e+00 -3.211982494e+00 -3.211982494e+00 -3.881504538e+00 -3.881504538e+00 2.56 -1.805221958e+00 -1.805221958e+00 -3.830899808e+00 -3.830899808e+00 -3.278604626e+00 -3.278604626e+00 -3.984329975e+00 -3.984329975e+00 2.58 -1.827576193e+00 -1.827576193e+00 -3.881168047e+00 -3.881168047e+00 -3.332773860e+00 -3.332773860e+00 -4.063624488e+00 -4.063624488e+00 2.60 -1.847494523e+00 -1.847494523e+00 -3.906675714e+00 -3.906675714e+00 -3.373838916e+00 -3.373838916e+00 -4.121032024e+00 -4.121032024e+00 2.62 -1.864030020e+00 -1.864030020e+00 -3.908163053e+00 -3.908163053e+00 -3.401415703e+00 -3.401415703e+00 -4.158308831e+00 -4.158308831e+00 2.64 -1.876567324e+00 -1.876567324e+00 -3.886198374e+00 -3.886198374e+00 -3.415515936e+00 -3.415515936e+00 -4.177076222e+00 -4.177076222e+00 2.66 -1.885232224e+00 -1.885232224e+00 -3.841761666e+00 -3.841761666e+00 -3.416528952e+00 -3.416528952e+00 -4.178794644e+00 -4.178794644e+00 2.68 -1.891279167e+00 -1.891279167e+00 -3.776444678e+00 -3.776444678e+00 -3.405014571e+00 -3.405014571e+00 -4.164816474e+00 -4.164816474e+00 2.70 -1.897132654e+00 -1.897132654e+00 -3.692130159e+00 -3.692130159e+00 -3.381435405e+00 -3.381435405e+00 -4.136277071e+00 -4.136277071e+00 2.72 -1.905757402e+00 -1.905757402e+00 -3.590577859e+00 -3.590577859e+00 -3.346008602e+00 -3.346008602e+00 -4.093903212e+00 -4.093903212e+00 2.74 -1.919471660e+00 -1.919471660e+00 -3.473217621e+00 -3.473217621e+00 -3.298728675e+00 -3.298728675e+00 -4.037930166e+00 -4.037930166e+00 2.76 -1.938922659e+00 -1.938922659e+00 -3.341095219e+00 -3.341095219e+00 -3.239486308e+00 -3.239486308e+00 -3.968230089e+00 -3.968230089e+00 2.78 -1.962929337e+00 -1.962929337e+00 -3.195049873e+00 -3.195049873e+00 -3.168201307e+00 -3.168201307e+00 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-2.946774358e+00 -2.946774358e+00 2.94 -2.066164031e+00 -2.066164031e+00 -1.652868654e+00 -1.652868654e+00 -2.226214470e+00 -2.226214470e+00 -2.774653752e+00 -2.774653752e+00 2.96 -2.049285043e+00 -2.049285043e+00 -1.428492323e+00 -1.428492323e+00 -2.073682019e+00 -2.073682019e+00 -2.594841683e+00 -2.594841683e+00 2.98 -2.025089181e+00 -2.025089181e+00 -1.196735537e+00 -1.196735537e+00 -1.913606133e+00 -1.913606133e+00 -2.407084881e+00 -2.407084881e+00 3.00 -1.994394927e+00 -1.994394927e+00 -9.551235660e-01 -9.551235660e-01 -1.744826216e+00 -1.744826216e+00 -2.210993754e+00 -2.210993754e+00 3.02 -1.957937929e+00 -1.957937929e+00 -6.989141552e-01 -6.989141552e-01 -1.565434606e+00 -1.565434606e+00 -2.006151042e+00 -2.006151042e+00 3.04 -1.916084698e+00 -1.916084698e+00 -4.174373810e-01 -4.174373810e-01 -1.371757457e+00 -1.371757457e+00 -1.792131389e+00 -1.792131389e+00 3.06 -1.868740496e+00 -1.868740496e+00 -7.213018113e-02 -7.213018113e-02 -1.154466319e+00 -1.154466319e+00 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