# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrCs2Id # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 8.066141906e+05 8.066141906e+05 1.42 nan nan 1.44 nan nan 1.46 4.764389646e+05 4.764389646e+05 1.48 4.016097704e+05 4.016097704e+05 1.50 3.392824430e+05 3.392824430e+05 1.52 2.872449309e+05 2.872449309e+05 1.54 2.436970192e+05 2.436970192e+05 1.56 2.071717833e+05 2.071717833e+05 1.58 1.764689281e+05 1.764689281e+05 1.60 1.506052469e+05 1.506052469e+05 1.62 1.287727999e+05 1.287727999e+05 1.64 1.103056171e+05 1.103056171e+05 1.66 9.465416499e+04 9.465416499e+04 1.68 8.136364683e+04 8.136364683e+04 1.70 7.005664550e+04 7.005664550e+04 1.72 6.041946186e+04 6.041946186e+04 1.74 5.219089860e+04 5.219089860e+04 1.76 4.515282787e+04 4.515282787e+04 1.78 3.912275611e+04 3.912275611e+04 1.80 3.394780075e+04 3.394780075e+04 1.82 2.949944566e+04 2.949944566e+04 1.84 2.566972184e+04 2.566972184e+04 1.86 2.236744621e+04 2.236744621e+04 1.88 1.951569327e+04 1.951569327e+04 1.90 1.704939853e+04 1.704939853e+04 1.92 1.491344292e+04 1.491344292e+04 1.94 1.306097648e+04 1.306097648e+04 1.96 1.145214057e+04 1.145214057e+04 1.98 1.005301002e+04 1.005301002e+04 2.00 8.834710870e+03 8.834710870e+03 2.02 7.772529365e+03 7.772529365e+03 2.04 6.845306679e+03 6.845306679e+03 2.06 6.034903737e+03 6.034903737e+03 2.08 5.325723760e+03 5.325723760e+03 2.10 4.704442038e+03 4.704442038e+03 2.12 4.159554767e+03 4.159554767e+03 2.14 3.681133750e+03 3.681133750e+03 2.16 3.260621624e+03 3.260621624e+03 2.18 2.890620910e+03 2.890620910e+03 2.20 2.564710176e+03 2.564710176e+03 2.22 2.277343820e+03 2.277343820e+03 2.24 2.023736684e+03 2.023736684e+03 2.26 1.799707584e+03 1.799707584e+03 2.28 1.601621857e+03 1.601621857e+03 2.30 1.426316342e+03 1.426316342e+03 2.32 1.271032615e+03 1.271032615e+03 2.34 1.133353938e+03 1.133353938e+03 2.36 1.011177382e+03 1.011177382e+03 2.38 9.026694631e+02 9.026694631e+02 2.40 8.062361446e+02 8.062361446e+02 2.42 7.204664366e+02 7.204664366e+02 2.44 6.441203866e+02 6.441203866e+02 2.46 5.761152267e+02 5.761152267e+02 2.48 5.154963209e+02 5.154963209e+02 2.50 4.614238180e+02 4.614238180e+02 2.52 4.131526451e+02 4.131526451e+02 2.54 3.700355879e+02 3.700355879e+02 2.56 3.315004308e+02 3.315004308e+02 2.58 2.970370503e+02 2.970370503e+02 2.60 2.661976907e+02 2.661976907e+02 2.62 2.385874568e+02 2.385874568e+02 2.64 2.138550186e+02 2.138550186e+02 2.66 1.916890371e+02 1.916890371e+02 2.68 1.718135781e+02 1.718135781e+02 2.70 1.539838656e+02 1.539838656e+02 2.72 1.379822081e+02 1.379822081e+02 2.74 1.236138370e+02 1.236138370e+02 2.76 1.107070510e+02 1.107070510e+02 2.78 9.911012031e+01 9.911012031e+01 2.80 8.868637354e+01 8.868637354e+01 2.82 7.931450676e+01 7.931450676e+01 2.84 7.088641037e+01 7.088641037e+01 2.86 6.330241413e+01 6.330241413e+01 2.88 5.647798618e+01 5.647798618e+01 2.90 5.033685150e+01 5.033685150e+01 2.92 4.481013886e+01 4.481013886e+01 2.94 3.983599117e+01 3.983599117e+01 2.96 3.535901866e+01 3.535901866e+01 2.98 3.132931689e+01 3.132931689e+01 3.00 2.770220054e+01 2.770220054e+01 3.02 2.443770842e+01 2.443770842e+01 3.04 2.149802046e+01 2.149802046e+01 3.06 1.885243004e+01 1.885243004e+01 3.08 1.647276532e+01 1.647276532e+01 3.10 1.433288414e+01 1.433288414e+01 3.12 1.240919229e+01 1.240919229e+01 3.14 1.068051697e+01 1.068051697e+01 3.16 9.127901676e+00 9.127901676e+00 3.18 7.734185117e+00 7.734185117e+00 3.20 6.483939300e+00 6.483939300e+00 3.22 5.363312476e+00 5.363312476e+00 3.24 4.359762957e+00 4.359762957e+00 3.26 3.460666019e+00 3.460666019e+00 3.28 2.657104971e+00 2.657104971e+00 3.30 1.940134170e+00 1.940134170e+00 3.32 1.301410499e+00 1.301410499e+00 3.34 7.333751777e-01 7.333751777e-01 3.36 2.292145534e-01 2.292145534e-01 3.38 -2.172161992e-01 -2.172161992e-01 3.40 -6.115056506e-01 -6.115056506e-01 3.42 -9.586947119e-01 -9.586947119e-01 3.44 -1.263346199e+00 -1.263346199e+00 3.46 -1.530238499e+00 -1.530238499e+00 3.48 -1.762693300e+00 -1.762693300e+00 3.50 -1.963732474e+00 -1.963732474e+00 3.52 -2.136446655e+00 -2.136446655e+00 3.54 -2.283649861e+00 -2.283649861e+00 3.56 -2.408003428e+00 -2.408003428e+00 3.58 -2.511743016e+00 -2.511743016e+00 3.60 -2.596890974e+00 -2.596890974e+00 3.62 -2.665359885e+00 -2.665359885e+00 3.64 -2.718885086e+00 -2.718885086e+00 3.66 -2.759041045e+00 -2.759041045e+00 3.68 -2.787354306e+00 -2.787354306e+00 3.70 -2.805029173e+00 -2.805029173e+00 3.72 -2.813212300e+00 -2.813212300e+00 3.74 -2.812971474e+00 -2.812971474e+00 3.76 -2.805273830e+00 -2.805273830e+00 3.78 -2.790994749e+00 -2.790994749e+00 3.80 -2.770962303e+00 -2.770962303e+00 3.82 -2.745883527e+00 -2.745883527e+00 3.84 -2.716417092e+00 -2.716417092e+00 3.86 -2.683085527e+00 -2.683085527e+00 3.88 -2.646671118e+00 -2.646671118e+00 3.90 -2.607414891e+00 -2.607414891e+00 3.92 -2.565670911e+00 -2.565670911e+00 3.94 -2.521826276e+00 -2.521826276e+00 3.96 -2.476227138e+00 -2.476227138e+00 3.98 -2.429174353e+00 -2.429174353e+00 4.00 -2.380951185e+00 -2.380951185e+00 4.02 -2.331804299e+00 -2.331804299e+00 4.04 -2.281950882e+00 -2.281950882e+00 4.06 -2.231583408e+00 -2.231583408e+00 4.08 -2.180872151e+00 -2.180872151e+00 4.10 -2.129967497e+00 -2.129967497e+00 4.12 -2.079124265e+00 -2.079124265e+00 4.14 -2.028371282e+00 -2.028371282e+00 4.16 -1.977753278e+00 -1.977753278e+00 4.18 -1.927363084e+00 -1.927363084e+00 4.20 -1.877282211e+00 -1.877282211e+00 4.22 -1.827661724e+00 -1.827661724e+00 4.24 -1.778492196e+00 -1.778492196e+00 4.26 -1.729801425e+00 -1.729801425e+00 4.28 -1.681640778e+00 -1.681640778e+00 4.30 -1.634055016e+00 -1.634055016e+00 4.32 -1.587083053e+00 -1.587083053e+00 4.34 -1.540758623e+00 -1.540758623e+00 4.36 -1.495110870e+00 -1.495110870e+00 4.38 -1.450164842e+00 -1.450164842e+00 4.40 -1.405941939e+00 -1.405941939e+00 4.42 -1.362460284e+00 -1.362460284e+00 4.44 -1.319735050e+00 -1.319735050e+00 4.46 -1.277778750e+00 -1.277778750e+00 4.48 -1.236601479e+00 -1.236601479e+00 4.50 -1.196297837e+00 -1.196297837e+00 4.52 -1.156798869e+00 -1.156798869e+00 4.54 -1.118075026e+00 -1.118075026e+00 4.56 -1.080132501e+00 -1.080132501e+00 4.58 -1.042975414e+00 -1.042975414e+00 4.60 -1.006606018e+00 -1.006606018e+00 4.62 -9.710248955e-01 -9.710248955e-01 4.64 -9.362311455e-01 -9.362311455e-01 4.66 -9.022221681e-01 -9.022221681e-01 4.68 -8.689918569e-01 -8.689918569e-01 4.70 -8.365395615e-01 -8.365395615e-01 4.72 -8.048600904e-01 -8.048600904e-01 4.74 -7.739475804e-01 -7.739475804e-01 4.76 -7.437946301e-01 -7.437946301e-01 4.78 -7.143939473e-01 -7.143939473e-01 4.80 -6.857401885e-01 -6.857401885e-01 4.82 -6.578259790e-01 -6.578259790e-01 4.84 -6.306438248e-01 -6.306438248e-01 4.86 -6.041861865e-01 -6.041861865e-01 4.88 -5.784455410e-01 -5.784455410e-01 4.90 -5.534144299e-01 -5.534144299e-01 4.92 -5.290854954e-01 -5.290854954e-01 4.94 -5.054515044e-01 -5.054515044e-01 4.96 -4.825051202e-01 -4.825051202e-01 4.98 -4.602386026e-01 -4.602386026e-01 5.00 -4.386462965e-01 -4.386462965e-01 5.02 -4.177214562e-01 -4.177214562e-01 5.04 -3.974574154e-01 -3.974574154e-01 5.06 -3.778475509e-01 -3.778475509e-01 5.08 -3.588871267e-01 -3.588871267e-01 5.10 -3.405929074e-01 -3.405929074e-01 5.12 -3.229290281e-01 -3.229290281e-01 5.14 -3.058889629e-01 -3.058889629e-01 5.16 -2.894659496e-01 -2.894659496e-01 5.18 -2.736529398e-01 -2.736529398e-01 5.20 -2.584425515e-01 -2.584425515e-01 5.22 -2.438270236e-01 -2.438270236e-01 5.24 -2.297981754e-01 -2.297981754e-01 5.26 -2.163473709e-01 -2.163473709e-01 5.28 -2.034654889e-01 -2.034654889e-01 5.30 -1.911428998e-01 -1.911428998e-01 5.32 -1.793694488e-01 -1.793694488e-01 5.34 -1.681344477e-01 -1.681344477e-01 5.36 -1.574266727e-01 -1.574266727e-01 5.38 -1.472343715e-01 -1.472343715e-01 5.40 -1.375474726e-01 -1.375474726e-01 5.42 -1.283779485e-01 -1.283779485e-01 5.44 -1.196866884e-01 -1.196866884e-01 5.46 -1.114534853e-01 -1.114534853e-01 5.48 -1.036650537e-01 -1.036650537e-01 5.50 -9.630766345e-02 -9.630766345e-02 5.52 -8.936719816e-02 -8.936719816e-02 5.54 -8.282921674e-02 -8.282921674e-02 5.56 -7.667901660e-02 -7.667901660e-02 5.58 -7.090169792e-02 -7.090169792e-02 5.60 -6.548222819e-02 -6.548222819e-02 5.62 -6.040550614e-02 -6.040550614e-02 5.64 -5.565642451e-02 -5.565642451e-02 5.66 -5.121993086e-02 -5.121993086e-02 5.68 -4.708108591e-02 -4.708108591e-02 5.70 -4.322511878e-02 -4.322511878e-02 5.72 -3.963747883e-02 -3.963747883e-02 5.74 -3.630388350e-02 -3.630388350e-02 5.76 -3.321036201e-02 -3.321036201e-02 5.78 -3.034329470e-02 -3.034329470e-02 5.80 -2.768944768e-02 -2.768944768e-02 5.82 -2.523600293e-02 -2.523600293e-02 5.84 -2.297058371e-02 -2.297058371e-02 5.86 -2.088127537e-02 -2.088127537e-02 5.88 -1.895664170e-02 -1.895664170e-02 5.90 -1.718573688e-02 -1.718573688e-02 5.92 -1.555811342e-02 -1.555811342e-02 5.94 -1.406382613e-02 -1.406382613e-02 5.96 -1.269343259e-02 -1.269343259e-02 5.98 -1.143799023e-02 -1.143799023e-02 6.00 -1.028905045e-02 -1.028905045e-02