# 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 = Br2ClId # 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 2024-11-27 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 1.165846729e+03 nan 1.30 1.102100793e+03 1.102100793e+03 1.32 1.042373525e+03 1.042373525e+03 1.34 9.863661446e+02 9.863661446e+02 1.36 9.337973194e+02 9.337973194e+02 1.38 8.844236376e+02 8.844236376e+02 1.40 8.380156801e+02 8.380156801e+02 1.42 7.943632503e+02 7.943632503e+02 1.44 7.532715572e+02 7.532715572e+02 1.46 7.145701998e+02 7.145701998e+02 1.48 6.780975034e+02 6.780975034e+02 1.50 6.437098828e+02 6.437098828e+02 1.52 6.112681571e+02 6.112681571e+02 1.54 5.806458138e+02 5.806458138e+02 1.56 5.517339238e+02 5.517339238e+02 1.58 5.244228037e+02 5.244228037e+02 1.60 4.986094816e+02 4.986094816e+02 1.62 4.741973545e+02 4.741973545e+02 1.64 4.511015788e+02 4.511015788e+02 1.66 4.292390881e+02 4.292390881e+02 1.68 4.085332999e+02 4.085332999e+02 1.70 3.889123725e+02 3.889123725e+02 1.72 3.703089261e+02 3.703089261e+02 1.74 3.526593920e+02 3.526593920e+02 1.76 3.359089060e+02 3.359089060e+02 1.78 3.200037054e+02 3.200037054e+02 1.80 3.048942612e+02 3.048942612e+02 1.82 2.905356568e+02 2.905356568e+02 1.84 2.768883037e+02 2.768883037e+02 1.86 2.639149847e+02 2.639149847e+02 1.88 2.515795958e+02 2.515795958e+02 1.90 2.398477167e+02 2.398477167e+02 1.92 2.286898426e+02 2.286898426e+02 1.94 2.180760782e+02 2.180760782e+02 1.96 2.079781452e+02 2.079781452e+02 1.98 1.983674958e+02 1.983674958e+02 2.00 1.892196815e+02 1.892196815e+02 2.02 1.805107716e+02 1.805107716e+02 2.04 1.722197007e+02 1.722197007e+02 2.06 1.643255002e+02 1.643255002e+02 2.08 1.568072114e+02 1.568072114e+02 2.10 1.496444016e+02 1.496444016e+02 2.12 1.428204301e+02 1.428204301e+02 2.14 1.363182901e+02 1.363182901e+02 2.16 1.301215203e+02 1.301215203e+02 2.18 1.242144487e+02 1.242144487e+02 2.20 1.185821500e+02 1.185821500e+02 2.22 1.132103708e+02 1.132103708e+02 2.24 1.080854228e+02 1.080854228e+02 2.26 1.031927507e+02 1.031927507e+02 2.28 9.852214245e+01 9.852214245e+01 2.30 9.406164107e+01 9.406164107e+01 2.32 8.979995083e+01 8.979995083e+01 2.34 8.572573683e+01 8.572573683e+01 2.36 8.183006097e+01 8.183006097e+01 2.38 7.810303268e+01 7.810303268e+01 2.40 7.453694317e+01 7.453694317e+01 2.42 7.112417718e+01 7.112417718e+01 2.44 6.785702551e+01 6.785702551e+01 2.46 6.472920256e+01 6.472920256e+01 2.48 6.173489583e+01 6.173489583e+01 2.50 5.886846758e+01 5.886846758e+01 2.52 5.612472909e+01 5.612472909e+01 2.54 5.349887403e+01 5.349887403e+01 2.56 5.098641667e+01 5.098641667e+01 2.58 4.858313623e+01 4.858313623e+01 2.60 4.628481856e+01 4.628481856e+01 2.62 4.408775257e+01 4.408775257e+01 2.64 4.198845070e+01 4.198845070e+01 2.66 3.998328860e+01 3.998328860e+01 2.68 3.806761997e+01 3.806761997e+01 2.70 3.623859280e+01 3.623859280e+01 2.72 3.449351341e+01 3.449351341e+01 2.74 3.282958414e+01 3.282958414e+01 2.76 3.124338335e+01 3.124338335e+01 2.78 2.973157842e+01 2.973157842e+01 2.80 2.829091630e+01 2.829091630e+01 2.82 2.691820558e+01 2.691820558e+01 2.84 2.560972192e+01 2.560972192e+01 2.86 2.436311477e+01 2.436311477e+01 2.88 2.317551495e+01 2.317551495e+01 2.90 2.204402448e+01 2.204402448e+01 2.92 2.096579112e+01 2.096579112e+01 2.94 1.993806097e+01 1.993806097e+01 2.96 1.895818365e+01 1.895818365e+01 2.98 1.802356690e+01 1.802356690e+01 3.00 1.713176017e+01 1.713176017e+01 3.02 1.628056919e+01 1.628056919e+01 3.04 1.546780123e+01 1.546780123e+01 3.06 1.469139206e+01 1.469139206e+01 3.08 1.394940704e+01 1.394940704e+01 3.10 1.324004060e+01 1.324004060e+01 3.12 1.256161401e+01 1.256161401e+01 3.14 1.191257155e+01 1.191257155e+01 3.16 1.129147508e+01 1.129147508e+01 3.18 1.069696187e+01 1.069696187e+01 3.20 1.012780980e+01 1.012780980e+01 3.22 9.582942793e+00 9.582942793e+00 3.24 9.061310864e+00 9.061310864e+00 3.26 8.561940717e+00 8.561940717e+00 3.28 8.083926221e+00 8.083926221e+00 3.30 7.626419297e+00 7.626419297e+00 3.32 7.188621421e+00 7.188621421e+00 3.34 6.769775922e+00 6.769775922e+00 3.36 6.369161225e+00 6.369161225e+00 3.38 5.986085095e+00 5.986085095e+00 3.40 5.619879932e+00 5.619879932e+00 3.42 5.269899082e+00 5.269899082e+00 3.44 4.935454901e+00 4.935454901e+00 3.46 4.615903140e+00 4.615903140e+00 3.48 4.310678492e+00 4.310678492e+00 3.50 4.019136637e+00 4.019136637e+00 3.52 3.740449927e+00 3.740449927e+00 3.54 3.474344079e+00 3.474344079e+00 3.56 3.220614838e+00 3.220614838e+00 3.58 2.978693627e+00 2.978693627e+00 3.60 2.748038320e+00 2.748038320e+00 3.62 2.528132604e+00 2.528132604e+00 3.64 2.318485335e+00 2.318485335e+00 3.66 2.118629859e+00 2.118629859e+00 3.68 1.928123288e+00 1.928123288e+00 3.70 1.746545706e+00 1.746545706e+00 3.72 1.573122859e+00 1.573122859e+00 3.74 1.407814802e+00 1.407814802e+00 3.76 1.250413036e+00 1.250413036e+00 3.78 1.100558426e+00 1.100558426e+00 3.80 9.579138987e-01 9.579138987e-01 3.82 8.221628697e-01 8.221628697e-01 3.84 6.930077233e-01 6.930077233e-01 3.86 5.701683558e-01 5.701683558e-01 3.88 4.533808041e-01 4.533808041e-01 3.90 3.423959663e-01 3.423959663e-01 3.92 2.369784189e-01 2.369784189e-01 3.94 1.369053320e-01 1.369053320e-01 3.96 4.196548051e-02 4.196548051e-02 3.98 -4.804165415e-02 -4.804165415e-02 4.00 -1.333066966e-01 -1.333066966e-01 4.02 -2.140111132e-01 -2.140111132e-01 4.04 -2.905585646e-01 -2.905585646e-01 4.06 -3.628636164e-01 -3.628636164e-01 4.08 -4.310547442e-01 -4.310547442e-01 4.10 -4.952920740e-01 -4.952920740e-01 4.12 -5.557278840e-01 -5.557278840e-01 4.14 -6.125071918e-01 -6.125071918e-01 4.16 -6.657683015e-01 -6.657683015e-01 4.18 -7.156433111e-01 -7.156433111e-01 4.20 -7.622585784e-01 -7.622585784e-01 4.22 -8.058942836e-01 -8.058942836e-01 4.24 -8.465224007e-01 -8.465224007e-01 4.26 -8.842004034e-01 -8.842004034e-01 4.28 -9.190424526e-01 -9.190424526e-01 4.30 -9.511577089e-01 -9.511577089e-01 4.32 -9.806507106e-01 -9.806507106e-01 4.34 -1.007621718e+00 -1.007621718e+00 4.36 -1.032167026e+00 -1.032167026e+00 4.38 -1.054379249e+00 -1.054379249e+00 4.40 -1.074347581e+00 -1.074347581e+00 4.42 -1.092158028e+00 -1.092158028e+00 4.44 -1.107893629e+00 -1.107893629e+00 4.46 -1.121634650e+00 -1.121634650e+00 4.48 -1.133458775e+00 -1.133458775e+00 4.50 -1.143527974e+00 -1.143527974e+00 4.52 -1.151840410e+00 -1.151840410e+00 4.54 -1.158433381e+00 -1.158433381e+00 4.56 -1.163379631e+00 -1.163379631e+00 4.58 -1.166749521e+00 -1.166749521e+00 4.60 -1.168611225e+00 -1.168611225e+00 4.62 -1.169030904e+00 -1.169030904e+00 4.64 -1.168072880e+00 -1.168072880e+00 4.66 -1.165799788e+00 -1.165799788e+00 4.68 -1.162272716e+00 -1.162272716e+00 4.70 -1.157551335e+00 -1.157551335e+00 4.72 -1.151694002e+00 -1.151694002e+00 4.74 -1.144757859e+00 -1.144757859e+00 4.76 -1.136798910e+00 -1.136798910e+00 4.78 -1.127872078e+00 -1.127872078e+00 4.80 -1.118031253e+00 -1.118031253e+00 4.82 -1.107329317e+00 -1.107329317e+00 4.84 -1.095818160e+00 -1.095818160e+00 4.86 -1.083548673e+00 -1.083548673e+00 4.88 -1.070570740e+00 -1.070570740e+00 4.90 -1.056933201e+00 -1.056933201e+00 4.92 -1.042683824e+00 -1.042683824e+00 4.94 -1.027869248e+00 -1.027869248e+00 4.96 -1.012534938e+00 -1.012534938e+00 4.98 -9.967251183e-01 -9.967251183e-01 5.00 -9.804827167e-01 -9.804827167e-01 5.02 -9.638492981e-01 -9.638492981e-01 5.04 -9.468650045e-01 -9.468650045e-01 5.06 -9.295684976e-01 -9.295684976e-01 5.08 -9.119969053e-01 -9.119969053e-01 5.10 -8.941857776e-01 -8.941857776e-01 5.12 -8.761690490e-01 -8.761690490e-01 5.14 -8.579790132e-01 -8.579790132e-01 5.16 -8.396463078e-01 -8.396463078e-01 5.18 -8.211999119e-01 -8.211999119e-01 5.20 -8.026671560e-01 -8.026671560e-01 5.22 -7.840737458e-01 -7.840737458e-01 5.24 -7.654437980e-01 -7.654437980e-01 5.26 -7.467998896e-01 -7.467998896e-01 5.28 -7.281631183e-01 -7.281631183e-01 5.30 -7.095531744e-01 -7.095531744e-01 5.32 -6.909884227e-01 -6.909884227e-01 5.34 -6.724859917e-01 -6.724859917e-01 5.36 -6.540618705e-01 -6.540618705e-01 5.38 -6.357310100e-01 -6.357310100e-01 5.40 -6.175074275e-01 -6.175074275e-01 5.42 -5.994043118e-01 -5.994043118e-01 5.44 -5.814341282e-01 -5.814341282e-01 5.46 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