# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = FeNi # 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 5.415517556e+02 5.415517556e+02 nan nan 0.80 nan nan nan nan 4.913561134e+02 4.913561134e+02 nan nan 0.82 nan nan nan nan 4.470872145e+02 4.470872145e+02 nan nan 0.84 nan nan nan nan 4.086176392e+02 4.086176392e+02 nan nan 0.86 nan nan nan nan 3.758950270e+02 3.758950270e+02 nan nan 0.88 nan nan nan nan 3.481392995e+02 3.481392995e+02 nan nan 0.90 3.877133666e+02 3.877133666e+02 nan nan 3.235831174e+02 3.235831174e+02 nan nan 0.92 3.511777520e+02 3.511777520e+02 nan nan 3.015959310e+02 3.015959310e+02 nan nan 0.94 3.197457955e+02 3.197457955e+02 nan nan 2.810408592e+02 2.810408592e+02 nan nan 0.96 2.934014617e+02 2.934014617e+02 nan nan 2.596592540e+02 2.596592540e+02 nan nan 0.98 2.722685570e+02 2.722685570e+02 nan nan 2.381734739e+02 2.381734739e+02 nan nan 1.00 2.553545003e+02 2.553545003e+02 3.127531212e+02 3.127531212e+02 2.172740552e+02 2.172740552e+02 3.417440165e+02 3.417440165e+02 1.02 2.409497711e+02 2.409497711e+02 2.821951903e+02 2.821951903e+02 1.974493379e+02 1.974493379e+02 3.085510571e+02 3.085510571e+02 1.04 2.279110095e+02 2.279110095e+02 2.556554079e+02 2.556554079e+02 1.789492471e+02 1.789492471e+02 2.798677940e+02 2.798677940e+02 1.06 2.162965500e+02 2.162965500e+02 2.329740339e+02 2.329740339e+02 1.618173163e+02 1.618173163e+02 2.553054330e+02 2.553054330e+02 1.08 2.056608958e+02 2.056608958e+02 2.143537177e+02 2.143537177e+02 1.460691733e+02 1.460691733e+02 2.345271957e+02 2.345271957e+02 1.10 1.936204141e+02 1.936204141e+02 1.999815938e+02 1.999815938e+02 1.316702073e+02 1.316702073e+02 2.171182079e+02 2.171182079e+02 1.12 1.806849162e+02 1.806849162e+02 1.891216301e+02 1.891216301e+02 1.185089819e+02 1.185089819e+02 2.026575237e+02 2.026575237e+02 1.14 1.674808855e+02 1.674808855e+02 1.810833102e+02 1.810833102e+02 1.064833084e+02 1.064833084e+02 1.905855087e+02 1.905855087e+02 1.16 1.545232420e+02 1.545232420e+02 1.753291360e+02 1.753291360e+02 9.555422507e+01 9.555422507e+01 1.805920710e+02 1.805920710e+02 1.18 1.421391877e+02 1.421391877e+02 1.708267402e+02 1.708267402e+02 8.572082721e+01 8.572082721e+01 1.726013745e+02 1.726013745e+02 1.20 1.304736676e+02 1.304736676e+02 1.648084280e+02 1.648084280e+02 7.696048327e+01 7.696048328e+01 1.665903201e+02 1.665903201e+02 1.22 1.195276665e+02 1.195276665e+02 1.569360281e+02 1.569360281e+02 6.917074591e+01 6.917074591e+01 1.612574777e+02 1.612574777e+02 1.24 1.092885684e+02 1.092885684e+02 1.480915370e+02 1.480915370e+02 6.224007910e+01 6.224007910e+01 1.548954589e+02 1.548954589e+02 1.26 9.973978927e+01 9.973978927e+01 1.388319988e+02 1.388319988e+02 5.603176151e+01 5.603176151e+01 1.474656195e+02 1.474656195e+02 1.28 9.086132301e+01 9.086132301e+01 1.294801426e+02 1.294801426e+02 5.041441707e+01 5.041441707e+01 1.391683354e+02 1.391683354e+02 1.30 8.266380806e+01 8.266380806e+01 1.202226284e+02 1.202226284e+02 4.526161082e+01 4.526161082e+01 1.302774541e+02 1.302774541e+02 1.32 7.515196351e+01 7.515196351e+01 1.111527663e+02 1.111527663e+02 4.044132903e+01 4.044132903e+01 1.211056849e+02 1.211056849e+02 1.34 6.830208194e+01 6.830208194e+01 1.023000461e+02 1.023000461e+02 3.585252009e+01 3.585252009e+01 1.119798708e+02 1.119798708e+02 1.36 6.207547253e+01 6.207547253e+01 9.373133542e+01 9.373133542e+01 3.153343626e+01 3.153343626e+01 1.031507427e+02 1.031507427e+02 1.38 5.642396732e+01 5.642396732e+01 8.558851706e+01 8.558851706e+01 2.759074290e+01 2.759074290e+01 9.475903275e+01 9.475903275e+01 1.40 5.130042495e+01 5.130042495e+01 7.801283194e+01 7.801283194e+01 2.409917074e+01 2.409917074e+01 8.687080860e+01 8.687080860e+01 1.42 4.665559052e+01 4.665559052e+01 7.104203508e+01 7.104203508e+01 2.104128449e+01 2.104128449e+01 7.950638722e+01 7.950638722e+01 1.44 4.243478823e+01 4.243478823e+01 6.466895608e+01 6.466895608e+01 1.837719341e+01 1.837719341e+01 7.265870965e+01 7.265870965e+01 1.46 3.857998572e+01 3.857998572e+01 5.886954409e+01 5.886954409e+01 1.606071900e+01 1.606071900e+01 6.630924824e+01 6.630924824e+01 1.48 3.502997650e+01 3.502997650e+01 5.359417618e+01 5.359417618e+01 1.403831747e+01 1.403831747e+01 6.043675770e+01 6.043675770e+01 1.50 3.172195040e+01 3.172195040e+01 4.879098619e+01 4.879098619e+01 1.226093282e+01 1.226093282e+01 5.502728926e+01 5.502728926e+01 1.52 2.859644610e+01 2.859644610e+01 4.441623628e+01 4.441623628e+01 1.069136282e+01 1.069136282e+01 5.006835742e+01 5.006835742e+01 1.54 2.559190729e+01 2.559190729e+01 4.042880180e+01 4.042880180e+01 9.301221516e+00 9.301221516e+00 4.554174684e+01 4.554174684e+01 1.56 2.269894066e+01 2.269894066e+01 3.677928383e+01 3.677928383e+01 8.066029935e+00 8.066029935e+00 4.141482911e+01 4.141482911e+01 1.58 1.995560406e+01 1.995560406e+01 3.341616238e+01 3.341616238e+01 6.965149242e+00 6.965149242e+00 3.763402413e+01 3.763402413e+01 1.60 1.741655057e+01 1.741655057e+01 3.030329120e+01 3.030329120e+01 5.979523170e+00 5.979523170e+00 3.414898794e+01 3.414898794e+01 1.62 1.510728395e+01 1.510728395e+01 2.741476194e+01 2.741476194e+01 5.091296212e+00 5.091296212e+00 3.091981736e+01 3.091981736e+01 1.64 1.301739234e+01 1.301739234e+01 2.473508935e+01 2.473508935e+01 4.287807898e+00 4.287807898e+00 2.792119744e+01 2.792119744e+01 1.66 1.113276998e+01 1.113276998e+01 2.225542907e+01 2.225542907e+01 3.556398775e+00 3.556398775e+00 2.513469553e+01 2.513469553e+01 1.68 9.436970744e+00 9.436970744e+00 1.996662595e+01 1.996662595e+01 2.884996966e+00 2.884996966e+00 2.254865372e+01 2.254865372e+01 1.70 7.909066387e+00 7.909066387e+00 1.785665245e+01 1.785665245e+01 2.267347900e+00 2.267347900e+00 2.015206790e+01 2.015206790e+01 1.72 6.529880714e+00 6.529880714e+00 1.591328324e+01 1.591328324e+01 1.700860043e+00 1.700860043e+00 1.793245967e+01 1.793245967e+01 1.74 5.285919269e+00 5.285919269e+00 1.412572275e+01 1.412572275e+01 1.182826052e+00 1.182826052e+00 1.587900033e+01 1.587900033e+01 1.76 4.164415178e+00 4.164415178e+00 1.248409724e+01 1.248409724e+01 7.110383711e-01 7.110383711e-01 1.398563845e+01 1.398563845e+01 1.78 3.155346447e+00 3.155346447e+00 1.097919662e+01 1.097919662e+01 2.849406633e-01 2.849406633e-01 1.224988467e+01 1.224988467e+01 1.80 2.252793030e+00 2.252793030e+00 9.602133297e+00 9.602133297e+00 -9.540527454e-02 -9.540527454e-02 1.066829011e+01 1.066829011e+01 1.82 1.453532338e+00 1.453532338e+00 8.340433183e+00 8.340433183e+00 -4.310621325e-01 -4.310621325e-01 9.234953338e+00 9.234953338e+00 1.84 7.525769900e-01 7.525769900e-01 7.176594999e+00 7.176594999e+00 -7.254079718e-01 -7.254079718e-01 7.939650817e+00 7.939650817e+00 1.86 1.443905161e-01 1.443905161e-01 6.090011105e+00 6.090011105e+00 -9.819974680e-01 -9.819974680e-01 6.771271451e+00 6.771271451e+00 1.88 -3.784068197e-01 -3.784068197e-01 5.061974531e+00 5.061974531e+00 -1.204425245e+00 -1.204425245e+00 5.719022582e+00 5.719022582e+00 1.90 -8.269587047e-01 -8.269587047e-01 4.090974163e+00 4.090974163e+00 -1.396983698e+00 -1.396983698e+00 4.772317522e+00 4.772317522e+00 1.92 -1.213747686e+00 -1.213747686e+00 3.183968749e+00 3.183968749e+00 -1.564624062e+00 -1.564624062e+00 3.920328156e+00 3.920328156e+00 1.94 -1.550645211e+00 -1.550645211e+00 2.344648702e+00 2.344648702e+00 -1.712749064e+00 -1.712749064e+00 3.151462186e+00 3.151462186e+00 1.96 -1.845995383e+00 -1.845995383e+00 1.575590992e+00 1.575590992e+00 -1.846027665e+00 -1.846027665e+00 2.453579352e+00 2.453579352e+00 1.98 -2.105832457e+00 -2.105832457e+00 8.727768112e-01 8.727768112e-01 -1.968920202e+00 -1.968920202e+00 1.814921458e+00 1.814921458e+00 2.00 -2.336181758e+00 -2.336181758e+00 2.269083969e-01 2.269083969e-01 -2.085555030e+00 -2.085555030e+00 1.223746528e+00 1.223746528e+00 2.02 -2.542956155e+00 -2.542956155e+00 -3.680648842e-01 -3.680648842e-01 -2.197835726e+00 -2.197835726e+00 6.678052177e-01 6.678052177e-01 2.04 -2.729465762e+00 -2.729465762e+00 -9.165310250e-01 -9.165310250e-01 -2.306099342e+00 -2.306099342e+00 1.377747041e-01 1.377747041e-01 2.06 -2.897216426e+00 -2.897216426e+00 -1.422590741e+00 -1.422590741e+00 -2.410343031e+00 -2.410343031e+00 -3.732632960e-01 -3.732632960e-01 2.08 -3.047551753e+00 -3.047551753e+00 -1.890204974e+00 -1.890204974e+00 -2.510548344e+00 -2.510548344e+00 -8.703264768e-01 -8.703264768e-01 2.10 -3.181792606e+00 -3.181792606e+00 -2.321492071e+00 -2.321492071e+00 -2.606546976e+00 -2.606546976e+00 -1.353678587e+00 -1.353678587e+00 2.12 -3.300991339e+00 -3.300991339e+00 -2.714872998e+00 -2.714872998e+00 -2.697290191e+00 -2.697290191e+00 -1.815960562e+00 -1.815960562e+00 2.14 -3.405755913e+00 -3.405755913e+00 -3.066145692e+00 -3.066145692e+00 -2.781311798e+00 -2.781311798e+00 -2.247517527e+00 -2.247517527e+00 2.16 -3.496655475e+00 -3.496655475e+00 -3.371000251e+00 -3.371000251e+00 -2.856990782e+00 -2.856990782e+00 -2.638686344e+00 -2.638686344e+00 2.18 -3.574610176e+00 -3.574610176e+00 -3.628296938e+00 -3.628296938e+00 -2.922701783e+00 -2.922701783e+00 -2.980477979e+00 -2.980477979e+00 2.20 -3.640906528e+00 -3.640906528e+00 -3.839698517e+00 -3.839698517e+00 -2.977641922e+00 -2.977641922e+00 -3.268769526e+00 -3.268769526e+00 2.22 -3.696844546e+00 -3.696844546e+00 -4.008332347e+00 -4.008332347e+00 -3.021255201e+00 -3.021255201e+00 -3.508585261e+00 -3.508585261e+00 2.24 -3.743636164e+00 -3.743636164e+00 -4.138022828e+00 -4.138022828e+00 -3.052941128e+00 -3.052941128e+00 -3.708500314e+00 -3.708500314e+00 2.26 -3.782131005e+00 -3.782131005e+00 -4.233099753e+00 -4.233099753e+00 -3.072267579e+00 -3.072267579e+00 -3.876582495e+00 -3.876582495e+00 2.28 -3.812956210e+00 -3.812956210e+00 -4.298075070e+00 -4.298075070e+00 -3.079328106e+00 -3.079328106e+00 -4.018634295e+00 -4.018634295e+00 2.30 -3.836823371e+00 -3.836823371e+00 -4.337502497e+00 -4.337502497e+00 -3.075603902e+00 -3.075603902e+00 -4.138315000e+00 -4.138315000e+00 2.32 -3.854089270e+00 -3.854089270e+00 -4.357242423e+00 -4.357242423e+00 -3.064444851e+00 -3.064444851e+00 -4.237364462e+00 -4.237364462e+00 2.34 -3.865153922e+00 -3.865153922e+00 -4.364629405e+00 -4.364629405e+00 -3.050724914e+00 -3.050724914e+00 -4.316697136e+00 -4.316697136e+00 2.36 -3.870744602e+00 -3.870744602e+00 -4.366592520e+00 -4.366592520e+00 -3.038906337e+00 -3.038906337e+00 -4.378091742e+00 -4.378091742e+00 2.38 -3.871405376e+00 -3.871405376e+00 -4.366578454e+00 -4.366578454e+00 -3.030365882e+00 -3.030365882e+00 -4.423856728e+00 -4.423856728e+00 2.40 -3.867257372e+00 -3.867257372e+00 -4.364383340e+00 -4.364383340e+00 -3.023273585e+00 -3.023273585e+00 -4.455598196e+00 -4.455598196e+00 2.42 -3.858564888e+00 -3.858564888e+00 -4.358487880e+00 -4.358487880e+00 -3.014944768e+00 -3.014944768e+00 -4.474790163e+00 -4.474790163e+00 2.44 -3.845423993e+00 -3.845423993e+00 -4.348007990e+00 -4.348007990e+00 -3.003565358e+00 -3.003565358e+00 -4.482856418e+00 -4.482856418e+00 2.46 -3.827715339e+00 -3.827715339e+00 -4.332987704e+00 -4.332987704e+00 -2.988578823e+00 -2.988578823e+00 -4.480938939e+00 -4.480938939e+00 2.48 -3.805329813e+00 -3.805329813e+00 -4.314010447e+00 -4.314010447e+00 -2.970201853e+00 -2.970201853e+00 -4.469953180e+00 -4.469953180e+00 2.50 -3.778153425e+00 -3.778153425e+00 -4.291399559e+00 -4.291399559e+00 -2.948739377e+00 -2.948739377e+00 -4.450670142e+00 -4.450670142e+00 2.52 -3.746027167e+00 -3.746027167e+00 -4.265329365e+00 -4.265329365e+00 -2.924500896e+00 -2.924500896e+00 -4.423778647e+00 -4.423778647e+00 2.54 -3.708706082e+00 -3.708706082e+00 -4.235965681e+00 -4.235965681e+00 -2.897801777e+00 -2.897801777e+00 -4.389990240e+00 -4.389990240e+00 2.56 -3.665890030e+00 -3.665890030e+00 -4.203476427e+00 -4.203476427e+00 -2.868962334e+00 -2.868962334e+00 -4.350279022e+00 -4.350279022e+00 2.58 -3.617245433e+00 -3.617245433e+00 -4.168038512e+00 -4.168038512e+00 -2.838306952e+00 -2.838306952e+00 -4.305924168e+00 -4.305924168e+00 2.60 -3.562465128e+00 -3.562465128e+00 -4.129836328e+00 -4.129836328e+00 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