# 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 = CsNaRb2 # 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 2.262019113e+03 2.262019113e+03 1.28 2.124369035e+03 2.124369035e+03 1.30 1.996113175e+03 1.996113175e+03 1.32 1.876511918e+03 1.876511918e+03 1.34 1.764894487e+03 1.764894487e+03 1.36 1.660650177e+03 1.660650177e+03 1.38 1.563221771e+03 1.563221771e+03 1.40 1.472100409e+03 1.472100409e+03 1.42 1.386824956e+03 1.386824956e+03 1.44 1.306969993e+03 1.306969993e+03 1.46 1.232146515e+03 1.232146515e+03 1.48 1.161997487e+03 1.161997487e+03 1.50 1.096195861e+03 1.096195861e+03 1.52 1.034439227e+03 1.034439227e+03 1.54 9.764499255e+02 9.764499255e+02 1.56 9.219706467e+02 9.219706467e+02 1.58 8.707663977e+02 8.707663977e+02 1.60 8.226191255e+02 8.226191255e+02 1.62 7.773256566e+02 7.773256566e+02 1.64 7.346979149e+02 7.346979149e+02 1.66 6.945611692e+02 6.945611692e+02 1.68 6.567539169e+02 6.567539169e+02 1.70 6.211267856e+02 6.211267856e+02 1.72 5.875409851e+02 5.875409851e+02 1.74 5.558684954e+02 5.558684954e+02 1.76 5.259892147e+02 5.259892147e+02 1.78 4.977909609e+02 4.977909609e+02 1.80 4.711708222e+02 4.711708222e+02 1.82 4.460325429e+02 4.460325429e+02 1.84 4.222859022e+02 4.222859022e+02 1.86 3.998479973e+02 3.998479973e+02 1.88 3.786413156e+02 3.786413156e+02 1.90 3.585931250e+02 3.585931250e+02 1.92 3.396353507e+02 3.396353507e+02 1.94 3.217047198e+02 3.217047198e+02 1.96 3.047425228e+02 3.047425228e+02 1.98 2.886933689e+02 2.886933689e+02 2.00 2.735048823e+02 2.735048823e+02 2.02 2.591286831e+02 2.591286831e+02 2.04 2.455191049e+02 2.455191049e+02 2.06 2.326345390e+02 2.326345390e+02 2.08 2.204345301e+02 2.204345301e+02 2.10 2.088810422e+02 2.088810422e+02 2.12 1.979380754e+02 1.979380754e+02 2.14 1.875717441e+02 1.875717441e+02 2.16 1.777507772e+02 1.777507772e+02 2.18 1.684450862e+02 1.684450862e+02 2.20 1.596262978e+02 1.596262978e+02 2.22 1.512675899e+02 1.512675899e+02 2.24 1.433438140e+02 1.433438140e+02 2.26 1.358310333e+02 1.358310333e+02 2.28 1.287067496e+02 1.287067496e+02 2.30 1.219501603e+02 1.219501603e+02 2.32 1.155412049e+02 1.155412049e+02 2.34 1.094618805e+02 1.094618805e+02 2.36 1.036945757e+02 1.036945757e+02 2.38 9.822276077e+01 9.822276077e+01 2.40 9.303091588e+01 9.303091588e+01 2.42 8.810446183e+01 8.810446183e+01 2.44 8.342969342e+01 8.342969342e+01 2.46 7.899371507e+01 7.899371507e+01 2.48 7.478415838e+01 7.478415838e+01 2.50 7.078987296e+01 7.078987296e+01 2.52 6.700002622e+01 6.700002622e+01 2.54 6.340437980e+01 6.340437980e+01 2.56 5.999324567e+01 5.999324567e+01 2.58 5.675744399e+01 5.675744399e+01 2.60 5.368803645e+01 5.368803645e+01 2.62 5.077687093e+01 5.077687093e+01 2.64 4.801630121e+01 4.801630121e+01 2.66 4.539880543e+01 4.539880543e+01 2.68 4.291722273e+01 4.291722273e+01 2.70 4.056466779e+01 4.056466779e+01 2.72 3.833451357e+01 3.833451357e+01 2.74 3.622080122e+01 3.622080122e+01 2.76 3.421727325e+01 3.421727325e+01 2.78 3.231870051e+01 3.231870051e+01 2.80 3.051964420e+01 3.051964420e+01 2.82 2.881489788e+01 2.881489788e+01 2.84 2.719950622e+01 2.719950622e+01 2.86 2.566854033e+01 2.566854033e+01 2.88 2.421792872e+01 2.421792872e+01 2.90 2.284338671e+01 2.284338671e+01 2.92 2.154084595e+01 2.154084595e+01 2.94 2.030644665e+01 2.030644665e+01 2.96 1.913653030e+01 1.913653030e+01 2.98 1.802763263e+01 1.802763263e+01 3.00 1.697647688e+01 1.697647688e+01 3.02 1.597996705e+01 1.597996705e+01 3.04 1.503518118e+01 1.503518118e+01 3.06 1.413936447e+01 1.413936447e+01 3.08 1.328992238e+01 1.328992238e+01 3.10 1.248441336e+01 1.248441336e+01 3.12 1.172054157e+01 1.172054157e+01 3.14 1.099614931e+01 1.099614931e+01 3.16 1.030920941e+01 1.030920941e+01 3.18 9.657765111e+00 9.657765111e+00 3.20 9.039998544e+00 9.039998544e+00 3.22 8.454346402e+00 8.454346402e+00 3.24 7.899218129e+00 7.899218129e+00 3.26 7.373117276e+00 7.373117276e+00 3.28 6.874634174e+00 6.874634174e+00 3.30 6.402438950e+00 6.402438950e+00 3.32 5.955274967e+00 5.955274967e+00 3.34 5.531952694e+00 5.531952694e+00 3.36 5.131344077e+00 5.131344077e+00 3.38 4.752377378e+00 4.752377378e+00 3.40 4.394032532e+00 4.394032532e+00 3.42 4.055336975e+00 4.055336975e+00 3.44 3.735361960e+00 3.735361960e+00 3.46 3.433219316e+00 3.433219316e+00 3.48 3.148058633e+00 3.148058633e+00 3.50 2.879064833e+00 2.879064833e+00 3.52 2.625456092e+00 2.625456092e+00 3.54 2.386482081e+00 2.386482081e+00 3.56 2.161248659e+00 2.161248659e+00 3.58 1.949260035e+00 1.949260035e+00 3.60 1.749869633e+00 1.749869633e+00 3.62 1.562152876e+00 1.562152876e+00 3.64 1.385838858e+00 1.385838858e+00 3.66 1.220323824e+00 1.220323824e+00 3.68 1.064941371e+00 1.064941371e+00 3.70 9.192433762e-01 9.192433762e-01 3.72 7.827168560e-01 7.827168560e-01 3.74 6.548600827e-01 6.548600827e-01 3.76 5.351963691e-01 5.351963691e-01 3.78 4.232731827e-01 4.232731827e-01 3.80 3.186612819e-01 3.186612819e-01 3.82 2.209538654e-01 2.209538654e-01 3.84 1.297382565e-01 1.297382565e-01 3.86 4.468163172e-02 4.468163172e-02 3.88 -3.455795513e-02 -3.455795513e-02 3.90 -1.083074535e-01 -1.083074535e-01 3.92 -1.768753244e-01 -1.768753244e-01 3.94 -2.405524430e-01 -2.405524430e-01 3.96 -2.996243161e-01 -2.996243161e-01 3.98 -3.543844617e-01 -3.543844617e-01 4.00 -4.050183593e-01 -4.050183593e-01 4.02 -4.517572366e-01 -4.517572366e-01 4.04 -4.948188599e-01 -4.948188599e-01 4.06 -5.344083751e-01 -5.344083751e-01 4.08 -5.707191191e-01 -5.707191191e-01 4.10 -6.039333951e-01 -6.039333951e-01 4.12 -6.342232101e-01 -6.342232101e-01 4.14 -6.617509705e-01 -6.617509705e-01 4.16 -6.866701343e-01 -6.866701343e-01 4.18 -7.091258184e-01 -7.091258184e-01 4.20 -7.292553606e-01 -7.292553606e-01 4.22 -7.471888355e-01 -7.471888355e-01 4.24 -7.630495264e-01 -7.630495264e-01 4.26 -7.769543536e-01 -7.769543536e-01 4.28 -7.890142623e-01 -7.890142623e-01 4.30 -7.993345710e-01 -7.993345710e-01 4.32 -8.080152852e-01 -8.080152852e-01 4.34 -8.151513780e-01 -8.151513780e-01 4.36 -8.208330421e-01 -8.208330421e-01 4.38 -8.251459165e-01 -8.251459165e-01 4.40 -8.281712903e-01 -8.281712903e-01 4.42 -8.299862890e-01 -8.299862890e-01 4.44 -8.306640446e-01 -8.306640446e-01 4.46 -8.302738542e-01 -8.302738542e-01 4.48 -8.288813286e-01 -8.288813286e-01 4.50 -8.266429864e-01 -8.266429864e-01 4.52 -8.235375747e-01 -8.235375747e-01 4.54 -8.195835528e-01 -8.195835528e-01 4.56 -8.148367809e-01 -8.148367809e-01 4.58 -8.093496170e-01 -8.093496170e-01 4.60 -8.031711047e-01 -8.031711047e-01 4.62 -7.963471589e-01 -7.963471589e-01 4.64 -7.889207502e-01 -7.889207502e-01 4.66 -7.809320877e-01 -7.809320877e-01 4.68 -7.724187994e-01 -7.724187994e-01 4.70 -7.634161110e-01 -7.634161110e-01 4.72 -7.539570209e-01 -7.539570209e-01 4.74 -7.440724732e-01 -7.440724732e-01 4.76 -7.337915258e-01 -7.337915258e-01 4.78 -7.231415150e-01 -7.231415150e-01 4.80 -7.121482147e-01 -7.121482147e-01 4.82 -7.008359899e-01 -7.008359899e-01 4.84 -6.892279447e-01 -6.892279447e-01 4.86 -6.773460630e-01 -6.773460630e-01 4.88 -6.652113417e-01 -6.652113417e-01 4.90 -6.528439168e-01 -6.528439168e-01 4.92 -6.402631801e-01 -6.402631801e-01 4.94 -6.274878882e-01 -6.274878882e-01 4.96 -6.145362615e-01 -6.145362615e-01 4.98 -6.014260744e-01 -6.014260744e-01 5.00 -5.881747352e-01 -5.881747352e-01 5.02 -5.747993569e-01 -5.747993569e-01 5.04 -5.613168181e-01 -5.613168181e-01 5.06 -5.477438134e-01 -5.477438134e-01 5.08 -5.340968949e-01 -5.340968949e-01 5.10 -5.203925042e-01 -5.203925042e-01 5.12 -5.066469947e-01 -5.066469947e-01 5.14 -4.928766457e-01 -4.928766457e-01 5.16 -4.790976673e-01 -4.790976673e-01 5.18 -4.653261988e-01 -4.653261988e-01 5.20 -4.515782976e-01 -4.515782976e-01 5.22 -4.378699239e-01 -4.378699239e-01 5.24 -4.242169168e-01 -4.242169168e-01 5.26 -4.106349669e-01 -4.106349669e-01 5.28 -3.971395830e-01 -3.971395830e-01 5.30 -3.837460551e-01 -3.837460551e-01 5.32 -3.704694144e-01 -3.704694144e-01 5.34 -3.573243902e-01 -3.573243902e-01 5.36 -3.443253653e-01 -3.443253653e-01 5.38 -3.314863304e-01 -3.314863304e-01 5.40 -3.188208375e-01 -3.188208375e-01 5.42 -3.063419541e-01 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-7.407076348e-02 -7.407076348e-02 5.96 -6.899226515e-02 -6.899226515e-02 5.98 -6.417472847e-02 -6.417472847e-02 6.00 -5.961137074e-02 -5.961137074e-02