# 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 = Br2CsLi # 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 8.687865100e+05 8.687865100e+05 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 4.038135592e+05 4.038135592e+05 1.40 3.357312858e+05 3.357312858e+05 1.42 2.798503261e+05 2.798503261e+05 1.44 2.338559370e+05 2.338559370e+05 1.46 1.958966402e+05 1.958966402e+05 1.48 1.644862489e+05 1.644862489e+05 1.50 1.384282634e+05 1.384282634e+05 1.52 1.167574000e+05 1.167574000e+05 1.54 9.869153051e+04 9.869153051e+04 1.56 8.359585248e+04 8.359585248e+04 1.58 7.095320912e+04 7.095320912e+04 1.60 6.034147178e+04 6.034147178e+04 1.62 5.141537085e+04 5.141537085e+04 1.64 4.389132367e+04 4.389132367e+04 1.66 3.753622451e+04 3.753622451e+04 1.68 3.215782422e+04 3.215782422e+04 1.70 2.759713818e+04 2.759713818e+04 1.72 2.372258199e+04 2.372258199e+04 1.74 2.042500073e+04 2.042500073e+04 1.76 1.761346605e+04 1.761346605e+04 1.78 1.521212907e+04 1.521212907e+04 1.80 1.315768476e+04 1.315768476e+04 1.82 1.139708668e+04 1.139708668e+04 1.84 9.885923129e+03 9.885923129e+03 1.86 8.586777109e+03 8.586777109e+03 1.88 7.468206018e+03 7.468206018e+03 1.90 6.503704098e+03 6.503704098e+03 1.92 5.670840887e+03 5.670840887e+03 1.94 4.950629126e+03 4.950629126e+03 1.96 4.326940569e+03 4.326940569e+03 1.98 3.786118232e+03 3.786118232e+03 2.00 3.316553857e+03 3.316553857e+03 2.02 2.908336821e+03 2.908336821e+03 2.04 2.553009380e+03 2.553009380e+03 2.06 2.243332805e+03 2.243332805e+03 2.08 1.973110904e+03 1.973110904e+03 2.10 1.737061495e+03 1.737061495e+03 2.12 1.530628870e+03 1.530628870e+03 2.14 1.349899393e+03 1.349899393e+03 2.16 1.191500927e+03 1.191500927e+03 2.18 1.052524372e+03 1.052524372e+03 2.20 9.304509556e+02 9.304509556e+02 2.22 8.231212895e+02 8.231212895e+02 2.24 7.286772423e+02 7.286772423e+02 2.26 6.454946595e+02 6.454946595e+02 2.28 5.721622854e+02 5.721622854e+02 2.30 5.074560239e+02 5.074560239e+02 2.32 4.503117249e+02 4.503117249e+02 2.34 3.998032070e+02 3.998032070e+02 2.36 3.551204781e+02 3.551204781e+02 2.38 3.155547689e+02 3.155547689e+02 2.40 2.805019345e+02 2.805019345e+02 2.42 2.494243119e+02 2.494243119e+02 2.44 2.218508701e+02 2.218508701e+02 2.46 1.973692206e+02 1.973692206e+02 2.48 1.756184026e+02 1.756184026e+02 2.50 1.562796008e+02 1.562796008e+02 2.52 1.390778632e+02 1.390778632e+02 2.54 1.237681757e+02 1.237681757e+02 2.56 1.101349272e+02 1.101349272e+02 2.58 9.798656241e+01 9.798656241e+01 2.60 8.715652824e+01 8.715652824e+01 2.62 7.749846204e+01 7.749846204e+01 2.64 6.888180466e+01 6.888180466e+01 2.66 6.119129850e+01 6.119129850e+01 2.68 5.432435070e+01 5.432435070e+01 2.70 4.819156813e+01 4.819156813e+01 2.72 4.271283864e+01 4.271283864e+01 2.74 3.781713758e+01 3.781713758e+01 2.76 3.344171781e+01 3.344171781e+01 2.78 2.953048940e+01 2.953048940e+01 2.80 2.603339832e+01 2.603339832e+01 2.82 2.290652247e+01 2.290652247e+01 2.84 2.011084193e+01 2.011084193e+01 2.86 1.760939304e+01 1.760939304e+01 2.88 1.537227681e+01 1.537227681e+01 2.90 1.337286583e+01 1.337286583e+01 2.92 1.158629575e+01 1.158629575e+01 2.94 9.990374757e+00 9.990374757e+00 2.96 8.564795123e+00 8.564795123e+00 2.98 7.291889543e+00 7.291889543e+00 3.00 6.156362849e+00 6.156362849e+00 3.02 5.144242767e+00 5.144242767e+00 3.04 4.242755130e+00 4.242755130e+00 3.06 3.440499349e+00 3.440499349e+00 3.08 2.727275801e+00 2.727275801e+00 3.10 2.093960770e+00 2.093960770e+00 3.12 1.532442766e+00 1.532442766e+00 3.14 1.035391019e+00 1.035391019e+00 3.16 5.962279723e-01 5.962279723e-01 3.18 2.090487073e-01 2.090487073e-01 3.20 -1.314508286e-01 -1.314508286e-01 3.22 -4.301483120e-01 -4.301483120e-01 3.24 -6.912207784e-01 -6.912207784e-01 3.26 -9.194668792e-01 -9.194668792e-01 3.28 -1.117449337e+00 -1.117449337e+00 3.30 -1.288067054e+00 -1.288067054e+00 3.32 -1.434166730e+00 -1.434166730e+00 3.34 -1.558326195e+00 -1.558326195e+00 3.36 -1.662862879e+00 -1.662862879e+00 3.38 -1.749854132e+00 -1.749854132e+00 3.40 -1.821204552e+00 -1.821204552e+00 3.42 -1.878619053e+00 -1.878619053e+00 3.44 -1.923696065e+00 -1.923696065e+00 3.46 -1.957857683e+00 -1.957857683e+00 3.48 -1.982227278e+00 -1.982227278e+00 3.50 -1.997945581e+00 -1.997945581e+00 3.52 -2.006040618e+00 -2.006040618e+00 3.54 -2.007438041e+00 -2.007438041e+00 3.56 -2.002970437e+00 -2.002970437e+00 3.58 -1.993385699e+00 -1.993385699e+00 3.60 -1.979354616e+00 -1.979354616e+00 3.62 -1.961477749e+00 -1.961477749e+00 3.64 -1.940291712e+00 -1.940291712e+00 3.66 -1.916274911e+00 -1.916274911e+00 3.68 -1.889917693e+00 -1.889917693e+00 3.70 -1.861536735e+00 -1.861536735e+00 3.72 -1.831528690e+00 -1.831528690e+00 3.74 -1.800113237e+00 -1.800113237e+00 3.76 -1.767530009e+00 -1.767530009e+00 3.78 -1.734010056e+00 -1.734010056e+00 3.80 -1.699755197e+00 -1.699755197e+00 3.82 -1.664941161e+00 -1.664941161e+00 3.84 -1.629747919e+00 -1.629747919e+00 3.86 -1.594275861e+00 -1.594275861e+00 3.88 -1.558847935e+00 -1.558847935e+00 3.90 -1.523503151e+00 -1.523503151e+00 3.92 -1.488119920e+00 -1.488119920e+00 3.94 -1.452777893e+00 -1.452777893e+00 3.96 -1.417545373e+00 -1.417545373e+00 3.98 -1.382481031e+00 -1.382481031e+00 4.00 -1.347635260e+00 -1.347635260e+00 4.02 -1.313051357e+00 -1.313051357e+00 4.04 -1.278766561e+00 -1.278766561e+00 4.06 -1.244812937e+00 -1.244812937e+00 4.08 -1.211218141e+00 -1.211218141e+00 4.10 -1.178006068e+00 -1.178006068e+00 4.12 -1.145197398e+00 -1.145197398e+00 4.14 -1.112810045e+00 -1.112810045e+00 4.16 -1.080859546e+00 -1.080859546e+00 4.18 -1.049359361e+00 -1.049359361e+00 4.20 -1.018321141e+00 -1.018321141e+00 4.22 -9.879140639e-01 -9.879140639e-01 4.24 -9.580026009e-01 -9.580026009e-01 4.26 -9.285400091e-01 -9.285400091e-01 4.28 -8.995393258e-01 -8.995393258e-01 4.30 -8.710114996e-01 -8.710114996e-01 4.32 -8.429656037e-01 -8.429656037e-01 4.34 -8.154087400e-01 -8.154087400e-01 4.36 -7.883470298e-01 -7.883470298e-01 4.38 -7.617851568e-01 -7.617851568e-01 4.40 -7.357265102e-01 -7.357265102e-01 4.42 -7.101734531e-01 -7.101734531e-01 4.44 -6.851274583e-01 -6.851274583e-01 4.46 -6.605892343e-01 -6.605892343e-01 4.48 -6.365588431e-01 -6.365588431e-01 4.50 -6.130358084e-01 -6.130358084e-01 4.52 -5.900192149e-01 -5.900192149e-01 4.54 -5.675077997e-01 -5.675077997e-01 4.56 -5.455000337e-01 -5.455000337e-01 4.58 -5.239941946e-01 -5.239941946e-01 4.60 -5.029884302e-01 -5.029884302e-01 4.62 -4.824808135e-01 -4.824808135e-01 4.64 -4.624693865e-01 -4.624693865e-01 4.66 -4.429520006e-01 -4.429520006e-01 4.68 -4.239253562e-01 -4.239253562e-01 4.70 -4.053893910e-01 -4.053893910e-01 4.72 -3.873422593e-01 -3.873422593e-01 4.74 -3.697821722e-01 -3.697821722e-01 4.76 -3.527088789e-01 -3.527088789e-01 4.78 -3.361398730e-01 -3.361398730e-01 4.80 -3.200488071e-01 -3.200488071e-01 4.82 -3.044345415e-01 -3.044345415e-01 4.84 -2.892957594e-01 -2.892957594e-01 4.86 -2.746309851e-01 -2.746309851e-01 4.88 -2.604385469e-01 -2.604385469e-01 4.90 -2.467165373e-01 -2.467165373e-01 4.92 -2.334627704e-01 -2.334627704e-01 4.94 -2.206747406e-01 -2.206747406e-01 4.96 -2.083495795e-01 -2.083495795e-01 4.98 -1.964840162e-01 -1.964840162e-01 5.00 -1.850743387e-01 -1.850743387e-01 5.02 -1.741163597e-01 -1.741163597e-01 5.04 -1.636053863e-01 -1.636053863e-01 5.06 -1.535361943e-01 -1.535361943e-01 5.08 -1.439043249e-01 -1.439043249e-01 5.10 -1.347197164e-01 -1.347197164e-01 5.12 -1.259551020e-01 -1.259551020e-01 5.14 -1.176032899e-01 -1.176032899e-01 5.16 -1.096564955e-01 -1.096564955e-01 5.18 -1.021063548e-01 -1.021063548e-01 5.20 -9.494394615e-02 -9.494394615e-02 5.22 -8.815981633e-02 -8.815981633e-02 5.24 -8.174401335e-02 -8.174401335e-02 5.26 -7.568612391e-02 -7.568612391e-02 5.28 -6.997531554e-02 -6.997531554e-02 5.30 -6.460038272e-02 -6.460038272e-02 5.32 -5.954982436e-02 -5.954982436e-02 5.34 -5.484236742e-02 -5.484236742e-02 5.36 -5.043448428e-02 -5.043448428e-02 5.38 -4.630977028e-02 -4.630977028e-02 5.40 -4.245663180e-02 -4.245663180e-02 5.42 -3.886334209e-02 -3.886334209e-02 5.44 -3.551810266e-02 -3.551810266e-02 5.46 -3.240910279e-02 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-1.448564668e-03 -1.448564668e-03 6.00 -1.272850568e-03 -1.272850568e-03