# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PdTa3 # 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 2024-04-11 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 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 4.790778221e+02 nan nan 1.16 4.423206412e+02 nan nan 1.18 4.085115727e+02 nan nan 1.20 3.773944725e+02 nan nan 1.22 3.487349006e+02 nan nan 1.24 3.223175286e+02 nan nan 1.26 2.979444485e+02 nan nan 1.28 2.754343403e+02 4.180442257e+02 4.765101829e+02 1.30 2.546221326e+02 3.886109264e+02 4.437016330e+02 1.32 2.353587888e+02 3.613209374e+02 4.132396327e+02 1.34 2.175110418e+02 3.360066535e+02 3.849351058e+02 1.36 2.009609872e+02 3.125092047e+02 3.586131527e+02 1.38 1.856053695e+02 2.906790936e+02 3.341151980e+02 1.40 1.713542446e+02 2.703783735e+02 3.112997920e+02 1.42 1.581287322e+02 2.514826034e+02 2.900416202e+02 1.44 1.458579821e+02 2.338814611e+02 2.702291703e+02 1.46 1.344760458e+02 2.174778022e+02 2.517617447e+02 1.48 1.239195662e+02 2.021855620e+02 2.345465107e+02 1.50 1.141268555e+02 1.879271582e+02 2.184962161e+02 1.52 1.050382407e+02 1.746310895e+02 2.035279003e+02 1.54 9.659704370e+01 1.622302455e+02 1.895625221e+02 1.56 8.875057370e+01 1.506610996e+02 1.765252441e+02 1.58 8.145082072e+01 1.398636314e+02 1.643460934e+02 1.60 7.465479700e+01 1.297816576e+02 1.529606844e+02 1.62 6.832454552e+01 1.203632377e+02 1.423106821e+02 1.64 6.242682030e+01 1.115609167e+02 1.323438028e+02 1.66 5.693244658e+01 1.033316930e+02 1.230133294e+02 1.68 5.181543576e+01 9.563669862e+01 1.142772637e+02 1.70 4.705203003e+01 8.844063763e+01 1.060973081e+02 1.72 4.261990316e+01 8.171107390e+01 9.843789252e+01 1.74 3.849767898e+01 7.541771038e+01 9.126543728e+01 1.76 3.466477409e+01 6.953181948e+01 8.454796440e+01 1.78 3.110415708e+01 6.402592173e+01 7.825504517e+01 1.80 2.780938352e+01 5.887371395e+01 7.235796346e+01 1.82 2.476499595e+01 5.405018199e+01 6.682993830e+01 1.84 2.196429212e+01 4.953181052e+01 6.164627727e+01 1.86 1.939036961e+01 4.529680593e+01 5.678438893e+01 1.88 1.702571620e+01 4.132526676e+01 5.222363998e+01 1.90 1.485414772e+01 3.759926148e+01 4.794509332e+01 1.92 1.286072284e+01 3.410279935e+01 4.393119184e+01 1.94 1.103167176e+01 3.082442280e+01 4.016545567e+01 1.96 9.354318909e+00 2.776206714e+01 3.663224237e+01 1.98 7.816982745e+00 2.490673723e+01 3.331659619e+01 2.00 6.408848810e+00 2.225974754e+01 3.020944697e+01 2.02 5.119832823e+00 1.981251523e+01 2.730477174e+01 2.04 3.940465193e+00 1.755199299e+01 2.458876983e+01 2.06 2.861827036e+00 1.546532385e+01 2.205549993e+01 2.08 1.875548018e+00 1.353998606e+01 1.970002179e+01 2.10 9.738492375e-01 1.176398696e+01 1.751088353e+01 2.12 1.495961753e-01 1.012604041e+01 1.547770657e+01 2.14 -6.036724030e-01 8.615688514e+00 1.359102471e+01 2.16 -1.291756443e+00 7.223355379e+00 1.184207726e+01 2.18 -1.919843484e+00 5.940338576e+00 1.022258636e+01 2.20 -2.492578284e+00 4.758751230e+00 8.724557168e+00 2.22 -3.014136999e+00 3.671429551e+00 7.340142556e+00 2.24 -3.488296135e+00 2.671819611e+00 6.061602745e+00 2.26 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-6.867148873e+00 -6.069823549e+00 -5.564687101e+00 2.64 -6.870895633e+00 -6.219056659e+00 -5.761644415e+00 2.66 -6.864095142e+00 -6.350329108e+00 -5.934122209e+00 2.68 -6.846795763e+00 -6.464609267e+00 -6.084056000e+00 2.70 -6.819105505e+00 -6.562981193e+00 -6.213362991e+00 2.72 -6.781184081e+00 -6.646565904e+00 -6.323928783e+00 2.74 -6.733236115e+00 -6.716417372e+00 -6.417567089e+00 2.76 -6.675504209e+00 -6.773501033e+00 -6.495741405e+00 2.78 -6.608260533e+00 -6.818700781e+00 -6.560213992e+00 2.80 -6.531821211e+00 -6.852826766e+00 -6.612728428e+00 2.82 -6.446786104e+00 -6.876624412e+00 -6.654797943e+00 2.84 -6.353396628e+00 -6.890701703e+00 -6.687704708e+00 2.86 -6.251779131e+00 -6.895361222e+00 -6.712515153e+00 2.88 -6.142070446e+00 -6.890818687e+00 -6.730107243e+00 2.90 -6.024414222e+00 -6.877231169e+00 -6.741203921e+00 2.92 -5.898964660e+00 -6.854805900e+00 -6.746270702e+00 2.94 -5.765898048e+00 -6.823801941e+00 -6.745300950e+00 2.96 -5.625431858e+00 -6.784515938e+00 -6.738275705e+00 2.98 -5.477867406e+00 -6.737266912e+00 -6.725250375e+00 3.00 -5.323635533e+00 -6.682381451e+00 -6.706337895e+00 3.02 -5.163286971e+00 -6.620180800e+00 -6.681693683e+00 3.04 -4.997513126e+00 -6.550971042e+00 -6.651502231e+00 3.06 -4.827162415e+00 -6.475130832e+00 -6.615965182e+00 3.08 -4.653241836e+00 -6.393195165e+00 -6.575290834e+00 3.10 -4.476900046e+00 -6.305273432e+00 -6.529685047e+00 3.12 -4.299390699e+00 -6.211446083e+00 -6.479343552e+00 3.14 -4.122018106e+00 -6.111808691e+00 -6.424472126e+00 3.16 -3.946070846e+00 -6.006480709e+00 -6.365473746e+00 3.18 -3.772751799e+00 -5.895617311e+00 -6.302443522e+00 3.20 -3.603114366e+00 -5.779423051e+00 -6.235382501e+00 3.22 -3.438013767e+00 -5.658174933e+00 -6.164284105e+00 3.24 -3.278079668e+00 -5.532275591e+00 -6.089133954e+00 3.26 -3.123712479e+00 -5.402218889e+00 -6.009911458e+00 3.28 -2.975101650e+00 -5.268568106e+00 -5.926592755e+00 3.30 -2.832261110e+00 -5.131947146e+00 -5.839154461e+00 3.32 -2.695075019e+00 -4.993022877e+00 -5.747578028e+00 3.34 -2.563346605e+00 -4.852479889e+00 -5.651871188e+00 3.36 -2.436843518e+00 -4.710990254e+00 -5.552075103e+00 3.38 -2.315334716e+00 -4.569181864e+00 -5.448237025e+00 3.40 -2.198615831e+00 -4.427609165e+00 -5.340407486e+00 3.42 -2.086521993e+00 -4.286729747e+00 -5.228637959e+00 3.44 -1.978929006e+00 -4.146889152e+00 -5.112977500e+00 3.46 -1.875745232e+00 -4.008314959e+00 -4.993469191e+00 3.48 -1.776897520e+00 -3.871119866e+00 -4.870147269e+00 3.50 -1.682314880e+00 -3.735312499e+00 -4.743035752e+00 3.52 -1.591913276e+00 -3.600814087e+00 -4.612149226e+00 3.54 -1.505584148e+00 -3.467479020e+00 -4.477496261e+00 3.56 -1.423188199e+00 -3.335117505e+00 -4.339085763e+00 3.58 -1.344554842e+00 -3.203518909e+00 -4.196936366e+00 3.60 -1.269486763e+00 -3.072474751e+00 -4.051088792e+00 3.62 -1.197768393e+00 -2.941800644e+00 -3.901620864e+00 3.64 -1.129176773e+00 -2.811356669e+00 -3.748664590e+00 3.66 -1.063493244e+00 -2.681065655e+00 -3.592424370e+00 3.68 -1.000514597e+00 -2.550928798e+00 -3.433195040e+00 3.70 -9.400625651e-01 -2.421037867e+00 -3.271378082e+00 3.72 -8.819908790e-01 -2.291583121e+00 -3.107494070e+00 3.74 -8.261894026e-01 -2.162855996e+00 -2.942189301e+00 3.76 -7.725851608e-01 -2.035245733e+00 -2.776234719e+00 3.78 -7.211403294e-01 -1.909229416e+00 -2.610515685e+00 3.80 -6.718474978e-01 -1.785355403e+00 -2.446011968e+00 3.82 -6.247227303e-01 -1.664220802e+00 -2.283768363e+00 3.84 -5.797971291e-01 -1.546444367e+00 -2.124857565e+00 3.86 -5.371077105e-01 -1.432636850e+00 -1.970338031e+00 3.88 -4.966884450e-01 -1.323371272e+00 -1.821210390e+00 3.90 -4.585622530e-01 -1.219155693e+00 -1.678376317e+00 3.92 -4.227345810e-01 -1.120410802e+00 -1.542603517e+00 3.94 -3.891890220e-01 -1.027454050e+00 -1.414499737e+00 3.96 -3.578851386e-01 -9.404912565e-01 -1.294497540e+00 3.98 -3.287584230e-01 -8.596157080e-01 -1.182850255e+00 4.00 -3.017221398e-01 -7.848140058e-01 -1.079638302e+00 4.02 -2.766706747e-01 -7.159772749e-01 -9.847840927e-01 4.04 -2.534838479e-01 -6.529160355e-01 -8.980731681e-01 4.06 -2.320322302e-01 -5.953769538e-01 -8.191790132e-01 4.08 -2.121820882e-01 -5.430598432e-01 -7.476891811e-01 4.10 -1.938003303e-01 -4.956336077e-01 -6.831307355e-01 4.12 -1.767590474e-01 -4.527502176e-01 -6.249935414e-01 4.14 -1.609393595e-01 -4.140562147e-01 -5.727504696e-01 4.16 -1.462344093e-01 -3.792016380e-01 -5.258740596e-01 4.18 -1.325513832e-01 -3.478465276e-01 -4.838495720e-01 4.20 -1.198124831e-01 -3.196653668e-01 -4.461846380e-01 4.22 -1.079548255e-01 -2.943499015e-01 -4.124158888e-01 4.24 -9.692930730e-02 -2.716107683e-01 -3.821130312e-01 4.26 -8.669856949e-02 -2.511782996e-01 -3.548808618e-01 4.28 -7.723427475e-02 -2.328027781e-01 -3.303596857e-01 4.30 -6.851399563e-02 -2.162543232e-01 -3.082245597e-01 4.32 -6.051803530e-02 -2.013225029e-01 -2.881837162e-01 4.34 -5.322657246e-02 -1.878157476e-01 -2.699764601e-01 4.36 -4.661736657e-02 -1.755605898e-01 -2.533707743e-01 4.38 -4.066423691e-02 -1.644007544e-01 -2.381607977e-01 4.40 -3.533631251e-02 -1.541961321e-01 -2.241643353e-01 4.42 -3.059805879e-02 -1.448216857e-01 -2.112204767e-01 4.44 -2.640991085e-02 -1.361662953e-01 -1.991873898e-01 4.46 -2.272868870e-02 -1.281315657e-01 -1.879403202e-01 4.48 -1.951036874e-02 -1.206309924e-01 -1.773698497e-01 4.50 -1.671081737e-02 -1.135886269e-01 -1.673803715e-01 4.52 -1.428640384e-02 -1.069387697e-01 -1.578888676e-01 4.54 -1.219508464e-02 -1.006248259e-01 -1.488241204e-01 4.56 -1.039721310e-02 -9.459862425e-02 -1.401257491e-01 4.58 -8.856083543e-03 -8.881994916e-02 -1.317436452e-01 4.60 -7.538238390e-03 -8.325614576e-02 -1.236375522e-01 4.62 -6.413581001e-03 -7.788177495e-02 -1.157767252e-01 4.64 -5.455339078e-03 -7.267828125e-02 -1.081396028e-01 4.66 -4.639921256e-03 -6.763362823e-02 -1.007134190e-01 4.68 -3.946703746e-03 -6.274185372e-02 -9.349367808e-02 4.70 -3.357776787e-03 -5.800250069e-02 -8.648342765e-02 4.72 -2.857673723e-03 -5.341989260e-02 -7.969228076e-02 4.74 -2.433099228e-03 -4.900224039e-02 -7.313517333e-02 4.76 -2.072667858e-03 -4.476058734e-02 -6.683086212e-02 4.78 -1.766659895e-03 -4.070764896e-02 -6.080025132e-02 4.80 -1.506798427e-03 -3.685659940e-02 -5.506463298e-02 4.82 -1.286049232e-03 -3.321989080e-02 -4.964396319e-02 4.84 -1.098443507e-03 -2.980819760e-02 -4.455532066e-02 4.86 -9.389224787e-04 -2.662955144e-02 -3.981164679e-02 4.88 -8.032023665e-04 -2.368873037e-02 -3.542085575e-02 4.90 -6.876578008e-04 -2.098693854e-02 -3.138537795e-02 4.92 -5.892217218e-04 -1.852176650e-02 -2.770212099e-02 4.94 -5.052998173e-04 -1.628714642e-02 -2.436250446e-02 4.96 -4.336976410e-04 -1.427414926e-02 -2.135336760e-02 4.98 -3.725586998e-04 -1.247175761e-02 -1.865849814e-02 5.00 -3.203119799e-04 -1.086697806e-02 -1.625867999e-02 5.02 -2.756275515e-04 -9.445481646e-03 -1.413264498e-02 5.04 -2.373790549e-04 -8.192202677e-03 -1.225798036e-02 5.06 -2.046120305e-04 -7.091862502e-03 -1.061192183e-02 5.08 -1.765172037e-04 -6.129401478e-03 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-4.103234993e-04 -6.140149961e-04 5.46 -1.239447580e-05 -3.537639731e-04 -5.293729696e-04 5.48 -1.085576430e-05 -3.051596835e-04 -4.566366306e-04 5.50 -9.514323630e-06 -2.633751550e-04 -3.941066034e-04 5.52 -8.344045607e-06 -2.274379803e-04 -3.403275591e-04 5.54 -7.322386800e-06 -1.965155894e-04 -2.940532832e-04 5.56 -6.429866823e-06 -1.698952172e-04 -2.542173916e-04 5.58 -5.649639349e-06 -1.469666671e-04 -2.199064585e-04 5.60 -4.967124976e-06 -1.272075085e-04 -1.903386062e-04 5.62 -4.369696773e-06 -1.101703822e-04 -1.648443134e-04 5.64 -3.846410761e-06 -9.547212713e-05 -1.428501413e-04 5.66 -3.387774715e-06 -8.278447519e-05 -1.238648075e-04 5.68 -2.985549660e-06 -7.182609440e-05 -1.074672765e-04 5.70 -2.632579324e-06 -6.235578802e-05 -9.329658152e-05 5.72 -2.322643504e-06 -5.416668438e-05 -8.104312799e-05 5.74 -2.050331881e-06 -4.708127398e-05 -7.044126594e-05 5.76 -1.810935341e-06 -4.094717102e-05 -6.126294612e-05 5.78 -1.600352336e-06 -3.563349359e-05 -5.331230237e-05 5.80 -1.415008105e-06 -3.102777211e-05 -4.642102446e-05 5.82 -1.251784971e-06 -2.703330846e-05 -4.044440561e-05 5.84 -1.107962119e-06 -2.356691978e-05 -3.525796566e-05 5.86 -9.811635577e-07 -2.055701018e-05 -3.075456512e-05 5.88 -8.693131041e-07 -1.794192247e-05 -2.684193824e-05 5.90 -7.705954138e-07 -1.566852847e-05 -2.344058325e-05 5.92 -6.834222316e-07 -1.369102317e-05 -2.048195758e-05 5.94 -6.064031371e-07 -1.196989251e-05 -1.790693320e-05 5.96 -5.383201685e-07 -1.047102975e-05 -1.566447398e-05 5.98 -4.781057971e-07 -9.164978390e-06 -1.371050277e-05 6.00 -4.248237990e-07 -8.026283340e-06 -1.200693035e-05