# 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 = Cs2FK # 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 5.279539098e+05 5.279539098e+05 1.26 4.229633527e+05 4.229633527e+05 1.28 3.400465949e+05 3.400465949e+05 1.30 2.743208529e+05 2.743208529e+05 1.32 2.220354089e+05 2.220354089e+05 1.34 1.802972889e+05 1.802972889e+05 1.36 1.468663054e+05 1.468663054e+05 1.38 1.200013396e+05 1.200013396e+05 1.40 9.834396498e+04 9.834396498e+04 1.42 8.083067548e+04 8.083067548e+04 1.44 6.662579031e+04 6.662579031e+04 1.46 5.507035907e+04 5.507035907e+04 1.48 4.564334743e+04 4.564334743e+04 1.50 3.793127989e+04 3.793127989e+04 1.52 3.160488057e+04 3.160488057e+04 1.54 2.640134581e+04 2.640134581e+04 1.56 2.211035300e+04 2.211035300e+04 1.58 1.856281415e+04 1.856281415e+04 1.60 1.562258060e+04 1.562258060e+04 1.62 1.317975227e+04 1.317975227e+04 1.64 1.114535546e+04 1.114535546e+04 1.66 9.447094897e+03 9.447094897e+03 1.68 8.026151720e+03 8.026151720e+03 1.70 6.834543331e+03 6.834543331e+03 1.72 5.833029367e+03 5.833029367e+03 1.74 4.989436497e+03 4.989436497e+03 1.76 4.277311060e+03 4.277311060e+03 1.78 3.674893951e+03 3.674893951e+03 1.80 3.164208444e+03 3.164208444e+03 1.82 2.730384692e+03 2.730384692e+03 1.84 2.361107264e+03 2.361107264e+03 1.86 2.046132708e+03 2.046132708e+03 1.88 1.776918173e+03 1.776918173e+03 1.90 1.546346615e+03 1.546346615e+03 1.92 1.348488446e+03 1.348488446e+03 1.94 1.178367286e+03 1.178367286e+03 1.96 1.031807410e+03 1.031807410e+03 1.98 9.053048582e+02 9.053048582e+02 2.00 7.959028927e+02 7.959028927e+02 2.02 7.011028065e+02 7.011028065e+02 2.04 6.187978784e+02 6.187978784e+02 2.06 5.472047626e+02 5.472047626e+02 2.08 4.848100275e+02 4.848100275e+02 2.10 4.303238712e+02 4.303238712e+02 2.12 3.826598275e+02 3.826598275e+02 2.14 3.408844405e+02 3.408844405e+02 2.16 3.042042939e+02 3.042042939e+02 2.18 2.719368170e+02 2.719368170e+02 2.20 2.434981584e+02 2.434981584e+02 2.22 2.183878666e+02 2.183878666e+02 2.24 1.961756969e+02 1.961756969e+02 2.26 1.764920321e+02 1.764920321e+02 2.28 1.590179613e+02 1.590179613e+02 2.30 1.434779805e+02 1.434779805e+02 2.32 1.296336453e+02 1.296336453e+02 2.34 1.172790350e+02 1.172790350e+02 2.36 1.062347749e+02 1.062347749e+02 2.38 9.634632514e+01 9.634632514e+01 2.40 8.748024159e+01 8.748024159e+01 2.42 7.951631113e+01 7.951631113e+01 2.44 7.235163547e+01 7.235163547e+01 2.46 6.589655707e+01 6.589655707e+01 2.48 6.007235289e+01 6.007235289e+01 2.50 5.480994089e+01 5.480994089e+01 2.52 5.004859405e+01 5.004859405e+01 2.54 4.573497596e+01 4.573497596e+01 2.56 4.182203894e+01 4.182203894e+01 2.58 3.826828243e+01 3.826828243e+01 2.60 3.503696930e+01 3.503696930e+01 2.62 3.209540251e+01 3.209540251e+01 2.64 2.941477772e+01 2.941477772e+01 2.66 2.696919681e+01 2.696919681e+01 2.68 2.473608073e+01 2.473608073e+01 2.70 2.269507169e+01 2.269507169e+01 2.72 2.082814809e+01 2.082814809e+01 2.74 1.911857102e+01 1.911857102e+01 2.76 1.755196842e+01 1.755196842e+01 2.78 1.611525367e+01 1.611525367e+01 2.80 1.479625637e+01 1.479625637e+01 2.82 1.358459936e+01 1.358459936e+01 2.84 1.247111499e+01 1.247111499e+01 2.86 1.144719667e+01 1.144719667e+01 2.88 1.050507188e+01 1.050507188e+01 2.90 9.637712314e+00 9.637712314e+00 2.92 8.838754739e+00 8.838754739e+00 2.94 8.102431250e+00 8.102431250e+00 2.96 7.423532413e+00 7.423532413e+00 2.98 6.797282154e+00 6.797282154e+00 3.00 6.219346472e+00 6.219346472e+00 3.02 5.685791305e+00 5.685791305e+00 3.04 5.192998829e+00 5.192998829e+00 3.06 4.737716009e+00 4.737716009e+00 3.08 4.316971151e+00 4.316971151e+00 3.10 3.928072557e+00 3.928072557e+00 3.12 3.568521184e+00 3.568521184e+00 3.14 3.235992652e+00 3.235992652e+00 3.16 2.928462732e+00 2.928462732e+00 3.18 2.644022355e+00 2.644022355e+00 3.20 2.380920559e+00 2.380920559e+00 3.22 2.137552764e+00 2.137552764e+00 3.24 1.912473492e+00 1.912473492e+00 3.26 1.704314441e+00 1.704314441e+00 3.28 1.511818841e+00 1.511818841e+00 3.30 1.333849956e+00 1.333849956e+00 3.32 1.169361806e+00 1.169361806e+00 3.34 1.017373124e+00 1.017373124e+00 3.36 8.770094080e-01 8.770094080e-01 3.38 7.474554134e-01 7.474554134e-01 3.40 6.279539042e-01 6.279539042e-01 3.42 5.178049850e-01 5.178049850e-01 3.44 4.163606426e-01 4.163606426e-01 3.46 3.230203781e-01 3.230203781e-01 3.48 2.371366933e-01 2.371366933e-01 3.50 1.582159547e-01 1.582159547e-01 3.52 8.588739177e-02 8.588739177e-02 3.54 1.969359087e-02 1.969359087e-02 3.56 -4.079062612e-02 -4.079062612e-02 3.58 -9.596092763e-02 -9.596092763e-02 3.60 -1.461859066e-01 -1.461859066e-01 3.62 -1.918349643e-01 -1.918349643e-01 3.64 -2.331984057e-01 -2.331984057e-01 3.66 -2.705758431e-01 -2.705758431e-01 3.68 -3.042492367e-01 -3.042492367e-01 3.70 -3.346072942e-01 -3.346072942e-01 3.72 -3.617400734e-01 -3.617400734e-01 3.74 -3.858817824e-01 -3.858817824e-01 3.76 -4.072506373e-01 -4.072506373e-01 3.78 -4.260503415e-01 -4.260503415e-01 3.80 -4.424710326e-01 -4.424710326e-01 3.82 -4.566886868e-01 -4.566886868e-01 3.84 -4.689253203e-01 -4.689253203e-01 3.86 -4.792724504e-01 -4.792724504e-01 3.88 -4.878690098e-01 -4.878690098e-01 3.90 -4.948523889e-01 -4.948523889e-01 3.92 -5.003503933e-01 -5.003503933e-01 3.94 -5.044819443e-01 -5.044819443e-01 3.96 -5.073577340e-01 -5.073577340e-01 3.98 -5.090808352e-01 -5.090808352e-01 4.00 -5.097899689e-01 -5.097899689e-01 4.02 -5.096737938e-01 -5.096737938e-01 4.04 -5.086428702e-01 -5.086428702e-01 4.06 -5.067776025e-01 -5.067776025e-01 4.08 -5.041561659e-01 -5.041561659e-01 4.10 -5.008497618e-01 -5.008497618e-01 4.12 -4.969246155e-01 -4.969246155e-01 4.14 -4.924424393e-01 -4.924424393e-01 4.16 -4.874607491e-01 -4.874607491e-01 4.18 -4.820331510e-01 -4.820331510e-01 4.20 -4.762095992e-01 -4.762095992e-01 4.22 -4.700366272e-01 -4.700366272e-01 4.24 -4.635575555e-01 -4.635575555e-01 4.26 -4.568075138e-01 -4.568075138e-01 4.28 -4.498290985e-01 -4.498290985e-01 4.30 -4.426576256e-01 -4.426576256e-01 4.32 -4.353312555e-01 -4.353312555e-01 4.34 -4.279222289e-01 -4.279222289e-01 4.36 -4.203982213e-01 -4.203982213e-01 4.38 -4.127859782e-01 -4.127859782e-01 4.40 -4.051098617e-01 -4.051098617e-01 4.42 -3.973919519e-01 -3.973919519e-01 4.44 -3.896521537e-01 -3.896521537e-01 4.46 -3.819082990e-01 -3.819082990e-01 4.48 -3.741762467e-01 -3.741762467e-01 4.50 -3.664699811e-01 -3.664699811e-01 4.52 -3.588017097e-01 -3.588017097e-01 4.54 -3.511819613e-01 -3.511819613e-01 4.56 -3.436196845e-01 -3.436196845e-01 4.58 -3.361223480e-01 -3.361223480e-01 4.60 -3.286960415e-01 -3.286960415e-01 4.62 -3.213455792e-01 -3.213455792e-01 4.64 -3.140746040e-01 -3.140746040e-01 4.66 -3.068855686e-01 -3.068855686e-01 4.68 -2.997792111e-01 -2.997792111e-01 4.70 -2.927574419e-01 -2.927574419e-01 4.72 -2.858202673e-01 -2.858202673e-01 4.74 -2.789670538e-01 -2.789670538e-01 4.76 -2.721966327e-01 -2.721966327e-01 4.78 -2.655074009e-01 -2.655074009e-01 4.80 -2.588974195e-01 -2.588974195e-01 4.82 -2.523645072e-01 -2.523645072e-01 4.84 -2.459063058e-01 -2.459063058e-01 4.86 -2.395204483e-01 -2.395204483e-01 4.88 -2.332045447e-01 -2.332045447e-01 4.90 -2.269562877e-01 -2.269562877e-01 4.92 -2.207735168e-01 -2.207735168e-01 4.94 -2.146542764e-01 -2.146542764e-01 4.96 -2.085968646e-01 -2.085968646e-01 4.98 -2.025998756e-01 -2.025998756e-01 5.00 -1.966622334e-01 -1.966622334e-01 5.02 -1.907832178e-01 -1.907832178e-01 5.04 -1.849624828e-01 -1.849624828e-01 5.06 -1.792000675e-01 -1.792000675e-01 5.08 -1.734964001e-01 -1.734964001e-01 5.10 -1.678522942e-01 -1.678522942e-01 5.12 -1.622689400e-01 -1.622689400e-01 5.14 -1.567478887e-01 -1.567478887e-01 5.16 -1.512910324e-01 -1.512910324e-01 5.18 -1.459005786e-01 -1.459005786e-01 5.20 -1.405790210e-01 -1.405790210e-01 5.22 -1.353781061e-01 -1.353781061e-01 5.24 -1.302595414e-01 -1.302595414e-01 5.26 -1.252104492e-01 -1.252104492e-01 5.28 -1.202346686e-01 -1.202346686e-01 5.30 -1.153364888e-01 -1.153364888e-01 5.32 -1.105202158e-01 -1.105202158e-01 5.34 -1.057900816e-01 -1.057900816e-01 5.36 -1.011502138e-01 -1.011502138e-01 5.38 -9.660460437e-02 -9.660460437e-02 5.40 -9.215708047e-02 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