# 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 = AlNi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.394819634e+04 nan nan 1.02 2.994785397e+04 nan nan 1.04 2.632322494e+04 nan nan 1.06 2.304846833e+04 nan nan 1.08 2.009892260e+04 nan nan 1.10 1.745153224e+04 3.157509166e+04 nan 1.12 1.508473198e+04 2.800373443e+04 3.352272476e+04 1.14 1.297814313e+04 2.476116907e+04 2.997147562e+04 1.16 1.111208899e+04 2.182577079e+04 2.671644171e+04 1.18 9.467470979e+03 1.917679211e+04 2.374034990e+04 1.20 8.023915154e+03 1.679416305e+04 2.102694410e+04 1.22 6.751605613e+03 1.465870971e+04 1.856052245e+04 1.24 5.636013662e+03 1.275198624e+04 1.632583886e+04 1.26 4.665127270e+03 1.105609532e+04 1.430799796e+04 1.28 3.826821523e+03 9.553941413e+03 1.249254805e+04 1.30 3.109085987e+03 8.229238643e+03 1.086543988e+04 1.32 2.500174746e+03 7.057058769e+03 9.413018713e+03 1.34 1.988731813e+03 6.019140104e+03 8.121015183e+03 1.36 1.563846248e+03 5.105164019e+03 6.966306443e+03 1.38 1.215097208e+03 4.304966050e+03 5.937677854e+03 1.40 9.326074695e+02 3.608468876e+03 5.027131998e+03 1.42 7.070765120e+02 3.005769468e+03 4.226320825e+03 1.44 5.296700114e+02 2.487328670e+03 3.526728249e+03 1.46 3.922753536e+02 2.044096744e+03 2.919886450e+03 1.48 2.875811717e+02 1.667565590e+03 2.397486772e+03 1.50 2.090837367e+02 1.349812281e+03 1.951418488e+03 1.52 1.511003790e+02 1.083564471e+03 1.573840853e+03 1.54 1.087699101e+02 8.622303548e+02 1.257267638e+03 1.56 7.803989023e+01 6.798330207e+02 9.945987121e+02 1.58 5.566506623e+01 5.309958858e+02 7.791256353e+02 1.60 3.920964400e+01 4.108990885e+02 6.044795847e+02 1.62 2.704441272e+01 3.151460246e+02 4.646342635e+02 1.64 1.820665627e+01 2.397494378e+02 3.540722468e+02 1.66 1.197278000e+01 1.811208445e+02 2.677980558e+02 1.68 7.713307797e+00 1.360677210e+02 2.013352756e+02 1.70 4.887996822e+00 1.017967665e+02 1.507262867e+02 1.72 3.046314923e+00 7.591450938e+01 1.125334239e+02 1.74 1.828533053e+00 5.642452673e+01 8.383976338e+01 1.76 9.646769668e-01 4.171629192e+01 6.224907232e+01 1.78 2.735731367e-01 3.053305191e+01 4.588295208e+01 1.80 -3.370549243e-01 2.196003689e+01 3.337796546e+01 1.82 -8.892162983e-01 1.541484803e+01 2.386828210e+01 1.84 -1.387878497e+00 1.051071768e+01 1.677916358e+01 1.86 -1.836945435e+00 6.915425018e+00 1.161751264e+01 1.88 -2.239530286e+00 4.336078449e+00 7.949953275e+00 1.90 -2.597984161e+00 2.517852958e+00 5.399941829e+00 1.92 -2.914099872e+00 1.244113244e+00 3.647358931e+00 1.94 -3.189155946e+00 3.374343147e-01 2.430278974e+00 1.96 -3.424367686e+00 -3.401477966e-01 1.545246642e+00 1.98 -3.622595578e+00 -8.874209132e-01 8.468016730e-01 2.00 -3.790099312e+00 -1.364457816e+00 2.464364189e-01 2.02 -3.934826278e+00 -1.794233965e+00 -2.915527714e-01 2.04 -4.062979244e+00 -2.180040785e+00 -7.775441283e-01 2.06 -4.176703378e+00 -2.523420967e+00 -1.221005144e+00 2.08 -4.275005752e+00 -2.826676564e+00 -1.628370979e+00 2.10 -4.356882768e+00 -3.093343108e+00 -2.001860322e+00 2.12 -4.422568117e+00 -3.327640507e+00 -2.341879294e+00 2.14 -4.473250126e+00 -3.533752994e+00 -2.649134624e+00 2.16 -4.510366659e+00 -3.715711598e+00 -2.925371735e+00 2.18 -4.535303739e+00 -3.876956424e+00 -3.172872143e+00 2.20 -4.549230686e+00 -4.019363216e+00 -3.393706899e+00 2.22 -4.553122555e+00 -4.143927477e+00 -3.589742850e+00 2.24 -4.547734066e+00 -4.251442141e+00 -3.762987250e+00 2.26 -4.533575790e+00 -4.342384066e+00 -3.915718383e+00 2.28 -4.510897497e+00 -4.417608264e+00 -4.050086546e+00 2.30 -4.479859039e+00 -4.478100896e+00 -4.167931704e+00 2.32 -4.440981582e+00 -4.524887187e+00 -4.270656731e+00 2.34 -4.395695057e+00 -4.559066429e+00 -4.358843630e+00 2.36 -4.346331582e+00 -4.581915313e+00 -4.432474722e+00 2.38 -4.295293126e+00 -4.594760734e+00 -4.491891080e+00 2.40 -4.243997356e+00 -4.598788216e+00 -4.538254296e+00 2.42 -4.192668261e+00 -4.595078292e+00 -4.573484270e+00 2.44 -4.140914627e+00 -4.584611363e+00 -4.599512077e+00 2.46 -4.088341775e+00 -4.568268284e+00 -4.617637755e+00 2.48 -4.034832978e+00 -4.546832750e+00 -4.628302780e+00 2.50 -3.980555032e+00 -4.520912330e+00 -4.631451579e+00 2.52 -3.925724246e+00 -4.491009545e+00 -4.627079896e+00 2.54 -3.870506139e+00 -4.457545719e+00 -4.615476001e+00 2.56 -3.815025964e+00 -4.420870115e+00 -4.597243106e+00 2.58 -3.759390856e+00 -4.381270500e+00 -4.573095392e+00 2.60 -3.703712396e+00 -4.338983507e+00 -4.543766667e+00 2.62 -3.648096150e+00 -4.294201020e+00 -4.509990113e+00 2.64 -3.592575632e+00 -4.247086812e+00 -4.472414489e+00 2.66 -3.537120608e+00 -4.197834770e+00 -4.431610568e+00 2.68 -3.481686612e+00 -4.146719739e+00 -4.388123225e+00 2.70 -3.426233391e+00 -4.094057860e+00 -4.342473933e+00 2.72 -3.370744622e+00 -4.040075099e+00 -4.295155301e+00 2.74 -3.315255694e+00 -3.984769757e+00 -4.246590199e+00 2.76 -3.259847478e+00 -3.927974081e+00 -4.197068504e+00 2.78 -3.204636004e+00 -3.869656768e+00 -4.146806874e+00 2.80 -3.149746581e+00 -3.810227104e+00 -4.095962724e+00 2.82 -3.095277025e+00 -3.750549160e+00 -4.044643054e+00 2.84 -3.041252072e+00 -3.691597553e+00 -3.992914036e+00 2.86 -2.987543222e+00 -3.634000316e+00 -3.940810542e+00 2.88 -2.933844387e+00 -3.577808461e+00 -3.888331882e+00 2.90 -2.879773181e+00 -3.522653626e+00 -3.835433606e+00 2.92 -2.824970036e+00 -3.468056077e+00 -3.782027971e+00 2.94 -2.769185834e+00 -3.413643123e+00 -3.727987544e+00 2.96 -2.712374041e+00 -3.359247080e+00 -3.673151157e+00 2.98 -2.654714578e+00 -3.304910258e+00 -3.617333815e+00 3.00 -2.596542241e+00 -3.250774550e+00 -3.560343126e+00 3.02 -2.538192008e+00 -3.196979262e+00 -3.501999615e+00 3.04 -2.479826300e+00 -3.143645587e+00 -3.442184241e+00 3.06 -2.421400158e+00 -3.090859253e+00 -3.380950178e+00 3.08 -2.362739942e+00 -3.038656055e+00 -3.318648332e+00 3.10 -2.303657604e+00 -2.987030839e+00 -3.255975545e+00 3.12 -2.244037691e+00 -2.935902961e+00 -3.193853527e+00 3.14 -2.183878000e+00 -2.885152811e+00 -3.133158585e+00 3.16 -2.123258541e+00 -2.834644239e+00 -3.074447066e+00 3.18 -2.062301190e+00 -2.784254230e+00 -3.017838024e+00 3.20 -2.001161270e+00 -2.733879632e+00 -2.963056277e+00 3.22 -1.940024789e+00 -2.683415508e+00 -2.909628510e+00 3.24 -1.879118296e+00 -2.632768495e+00 -2.857053442e+00 3.26 -1.818689270e+00 -2.581868525e+00 -2.804930108e+00 3.28 -1.758984853e+00 -2.530669108e+00 -2.753003103e+00 3.30 -1.700231212e+00 -2.479145553e+00 -2.701147633e+00 3.32 -1.642615648e+00 -2.427287819e+00 -2.649285248e+00 3.34 -1.586279201e+00 -2.375089446e+00 -2.597349894e+00 3.36 -1.531321198e+00 -2.322556831e+00 -2.545308591e+00 3.38 -1.477811183e+00 -2.269712937e+00 -2.493163526e+00 3.40 -1.425800745e+00 -2.216597210e+00 -2.440949957e+00 3.42 -1.375330035e+00 -2.163265267e+00 -2.388727394e+00 3.44 -1.326431226e+00 -2.109788478e+00 -2.336565589e+00 3.46 -1.279126339e+00 -2.056253530e+00 -2.284530498e+00 3.48 -1.233425613e+00 -2.002762054e+00 -2.232676206e+00 3.50 -1.189325846e+00 -1.949430407e+00 -2.181046019e+00 3.52 -1.146810308e+00 -1.896381101e+00 -2.129670521e+00 3.54 -1.105852204e+00 -1.843714390e+00 -2.078542911e+00 3.56 -1.066419460e+00 -1.791528670e+00 -2.027656043e+00 3.58 -1.028477821e+00 -1.739927429e+00 -1.977021095e+00 3.60 -9.919921651e-01 -1.689018488e+00 -1.926671131e+00 3.62 -9.569264428e-01 -1.638914167e+00 -1.876668513e+00 3.64 -9.232427935e-01 -1.589717662e+00 -1.827092649e+00 3.66 -8.909023856e-01 -1.541513071e+00 -1.778031608e+00 3.68 -8.598645245e-01 -1.494362013e+00 -1.729577427e+00 3.70 -8.300843422e-01 -1.448304611e+00 -1.681817275e+00 3.72 -8.015127568e-01 -1.403364853e+00 -1.634824900e+00 3.74 -7.740965076e-01 -1.359554006e+00 -1.588664226e+00 3.76 -7.477781620e-01 -1.316870448e+00 -1.543388932e+00 3.78 -7.224961917e-01 -1.275307219e+00 -1.499041315e+00 3.80 -6.981900391e-01 -1.234856102e+00 -1.455651453e+00 3.82 -6.748045588e-01 -1.195509021e+00 -1.413236670e+00 3.84 -6.522982808e-01 -1.157257989e+00 -1.371802805e+00 3.86 -6.306441576e-01 -1.120093084e+00 -1.331347180e+00 3.88 -6.098146773e-01 -1.084005102e+00 -1.291861854e+00 3.90 -5.897813519e-01 -1.048985709e+00 -1.253335191e+00 3.92 -5.705149122e-01 -1.015024745e+00 -1.215752396e+00 3.94 -5.519855297e-01 -9.821097748e-01 -1.179096104e+00 3.96 -5.341630975e-01 -9.502260279e-01 -1.143346990e+00 3.98 -5.170175187e-01 -9.193574627e-01 -1.108484448e+00 4.00 -5.005190030e-01 -8.894870415e-01 -1.074487330e+00 4.02 -4.846384102e-01 -8.605969018e-01 -1.041334742e+00 4.04 -4.693476761e-01 -8.326684832e-01 -1.009006891e+00 4.06 -4.546200614e-01 -8.056826323e-01 -9.774859118e-01 4.08 -4.404278353e-01 -7.796196370e-01 -9.467565578e-01 4.10 -4.267449746e-01 -7.544562100e-01 -9.168065811e-01 4.12 -4.135487474e-01 -7.301620510e-01 -8.876265750e-01 4.14 -4.008208999e-01 -7.067050411e-01 -8.592090707e-01 4.16 -3.885465945e-01 -6.840519626e-01 -8.315468207e-01 4.18 -3.767147990e-01 -6.621684447e-01 -8.046304289e-01 4.20 -3.653187828e-01 -6.410189234e-01 -7.784457996e-01 4.22 -3.543571732e-01 -6.205665502e-01 -7.529720341e-01 4.24 -3.438255145e-01 -6.007743964e-01 -7.281823131e-01 4.26 -3.337144631e-01 -5.816087740e-01 -7.040492547e-01 4.28 -3.240142261e-01 -5.630387036e-01 -6.805455403e-01 4.30 -3.147143801e-01 -5.450436890e-01 -6.576572343e-01 4.32 -3.058041337e-01 -5.276054179e-01 -6.353743021e-01 4.34 -2.972720606e-01 -5.107049384e-01 -6.136883332e-01 4.36 -2.891056270e-01 -4.943256402e-01 -5.925935703e-01 4.38 -2.812914054e-01 -4.784532070e-01 -5.720872914e-01 4.40 -2.738148953e-01 -4.630721787e-01 -5.521696144e-01 4.42 -2.666602101e-01 -4.481654433e-01 -5.328429925e-01 4.44 -2.598095008e-01 -4.337139421e-01 -5.141115329e-01 4.46 -2.532426762e-01 -4.196967074e-01 -4.959803204e-01 4.48 -2.469372598e-01 -4.060906801e-01 -4.784556042e-01 4.50 -2.408743020e-01 -3.928714301e-01 -4.615439988e-01 4.52 -2.350401574e-01 -3.800138071e-01 -4.452516928e-01 4.54 -2.294173738e-01 -3.674934130e-01 -4.295838335e-01 4.56 -2.239830595e-01 -3.552905621e-01 -4.145429536e-01 4.58 -2.187085287e-01 -3.433947643e-01 -4.001303105e-01 4.60 -2.135584970e-01 -3.318096043e-01 -3.863465515e-01 4.62 -2.084909646e-01 -3.205556821e-01 -3.731922282e-01 4.64 -2.034580087e-01 -3.096699714e-01 -3.606665941e-01 4.66 -1.984075253e-01 -2.992010566e-01 -3.487675720e-01 4.68 -1.932868479e-01 -2.892003541e-01 -3.374913613e-01 4.70 -1.880496196e-01 -2.797116940e-01 -3.268325882e-01 4.72 -1.826633881e-01 -2.707613442e-01 -3.167845218e-01 4.74 -1.771180854e-01 -2.623485601e-01 -3.073315509e-01 4.76 -1.714329253e-01 -2.544487291e-01 -2.984520536e-01 4.78 -1.656587330e-01 -2.470202114e-01 -2.901230298e-01 4.80 -1.598724922e-01 -2.400104043e-01 -2.823201380e-01 4.82 -1.541676079e-01 -2.333633158e-01 -2.750177632e-01 4.84 -1.486363922e-01 -2.270238326e-01 -2.681889843e-01 4.86 -1.433520966e-01 -2.209398332e-01 -2.618057600e-01 4.88 -1.383556914e-01 -2.150669975e-01 -2.558391652e-01 4.90 -1.336505255e-01 -2.093684302e-01 -2.502594081e-01 4.92 -1.292012465e-01 -2.038102692e-01 -2.450358954e-01 4.94 -1.249480887e-01 -1.983701478e-01 -2.401372735e-01 4.96 -1.208192994e-01 -1.930325043e-01 -2.355314408e-01 4.98 -1.167396566e-01 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