# 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 = ClCsId2 # 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 5.119377990e+05 5.119377990e+05 1.42 nan nan 1.44 nan nan 1.46 nan nan 1.48 2.559242411e+05 2.559242411e+05 1.50 2.164250883e+05 2.164250883e+05 1.52 1.834161766e+05 1.834161766e+05 1.54 1.557672752e+05 1.557672752e+05 1.56 1.325559800e+05 1.325559800e+05 1.58 1.130270066e+05 1.130270066e+05 1.60 9.656134436e+04 9.656134436e+04 1.62 8.264957858e+04 8.264957858e+04 1.64 7.087166882e+04 7.087166882e+04 1.66 6.088068691e+04 6.088068691e+04 1.68 5.238920266e+04 5.238920266e+04 1.70 4.515861579e+04 4.515861579e+04 1.72 3.899045146e+04 3.899045146e+04 1.74 3.371913421e+04 3.371913421e+04 1.76 2.920640630e+04 2.920640630e+04 1.78 2.533649239e+04 2.533649239e+04 1.80 2.201235706e+04 2.201235706e+04 1.82 1.915232431e+04 1.915232431e+04 1.84 1.668777324e+04 1.668777324e+04 1.86 1.456070959e+04 1.456070959e+04 1.88 1.272212291e+04 1.272212291e+04 1.90 1.113052663e+04 1.113052663e+04 1.92 9.750775289e+03 9.750775289e+03 1.94 8.552967534e+03 8.552967534e+03 1.96 7.511672705e+03 7.511672705e+03 1.98 6.605143529e+03 6.605143529e+03 2.00 5.814943527e+03 5.814943527e+03 2.02 5.125266479e+03 5.125266479e+03 2.04 4.522557864e+03 4.522557864e+03 2.06 3.995193864e+03 3.995193864e+03 2.08 3.533177288e+03 3.533177288e+03 2.10 3.127937635e+03 3.127937635e+03 2.12 2.772086886e+03 2.772086886e+03 2.14 2.459241676e+03 2.459241676e+03 2.16 2.183899769e+03 2.183899769e+03 2.18 1.941300077e+03 1.941300077e+03 2.20 1.727313022e+03 1.727313022e+03 2.22 1.538366863e+03 1.538366863e+03 2.24 1.371360677e+03 1.371360677e+03 2.26 1.223588088e+03 1.223588088e+03 2.28 1.092711212e+03 1.092711212e+03 2.30 9.766845023e+02 9.766845023e+02 2.32 8.737225733e+02 8.737225733e+02 2.34 7.822577437e+02 7.822577437e+02 2.36 7.009328101e+02 7.009328101e+02 2.38 6.285634215e+02 6.285634215e+02 2.40 5.641044027e+02 5.641044027e+02 2.42 5.066392536e+02 5.066392536e+02 2.44 4.553604231e+02 4.553604231e+02 2.46 4.095615717e+02 4.095615717e+02 2.48 3.686251072e+02 3.686251072e+02 2.50 3.320037145e+02 3.320037145e+02 2.52 2.992105425e+02 2.992105425e+02 2.54 2.698238909e+02 2.698238909e+02 2.56 2.434705356e+02 2.434705356e+02 2.58 2.198187015e+02 2.198187015e+02 2.60 1.985746202e+02 1.985746202e+02 2.62 1.794790587e+02 1.794790587e+02 2.64 1.623022384e+02 1.623022384e+02 2.66 1.468399754e+02 1.468399754e+02 2.68 1.329110765e+02 1.329110765e+02 2.70 1.203544881e+02 1.203544881e+02 2.72 1.090269546e+02 1.090269546e+02 2.74 9.880225965e+01 9.880225965e+01 2.76 8.956747312e+01 8.956747312e+01 2.78 8.122159773e+01 8.122159773e+01 2.80 7.367578951e+01 7.367578951e+01 2.82 6.684950188e+01 6.684950188e+01 2.84 6.067061564e+01 6.067061564e+01 2.86 5.507418971e+01 5.507418971e+01 2.88 5.000354079e+01 5.000354079e+01 2.90 4.540662343e+01 4.540662343e+01 2.92 4.123736759e+01 4.123736759e+01 2.94 3.745426165e+01 3.745426165e+01 2.96 3.401991801e+01 3.401991801e+01 2.98 3.090072596e+01 3.090072596e+01 3.00 2.806636408e+01 2.806636408e+01 3.02 2.548966230e+01 2.548966230e+01 3.04 2.314462372e+01 2.314462372e+01 3.06 2.101037384e+01 2.101037384e+01 3.08 1.906753468e+01 1.906753468e+01 3.10 1.729805806e+01 1.729805806e+01 3.12 1.568568408e+01 1.568568408e+01 3.14 1.421569830e+01 1.421569830e+01 3.16 1.287482958e+01 1.287482958e+01 3.18 1.165100175e+01 1.165100175e+01 3.20 1.053341181e+01 1.053341181e+01 3.22 9.512415057e+00 9.512415057e+00 3.24 8.579202034e+00 8.579202034e+00 3.26 7.725825909e+00 7.725825909e+00 3.28 6.945120847e+00 6.945120847e+00 3.30 6.230625080e+00 6.230625080e+00 3.32 5.576506913e+00 5.576506913e+00 3.34 4.977477883e+00 4.977477883e+00 3.36 4.428777898e+00 4.428777898e+00 3.38 3.926102555e+00 3.926102555e+00 3.40 3.465555273e+00 3.465555273e+00 3.42 3.043604104e+00 3.043604104e+00 3.44 2.657013870e+00 2.657013870e+00 3.46 2.302384879e+00 2.302384879e+00 3.48 1.977381545e+00 1.977381545e+00 3.50 1.679907044e+00 1.679907044e+00 3.52 1.407732420e+00 1.407732420e+00 3.54 1.158812159e+00 1.158812159e+00 3.56 9.312728274e-01 9.312728274e-01 3.58 7.233955236e-01 7.233955236e-01 3.60 5.336001230e-01 5.336001230e-01 3.62 3.602767752e-01 3.602767752e-01 3.64 2.015589214e-01 2.015589214e-01 3.66 5.678306410e-02 5.678306410e-02 3.68 -7.501918977e-02 -7.501918977e-02 3.70 -1.947550094e-01 -1.947550094e-01 3.72 -3.034138677e-01 -3.034138677e-01 3.74 -4.019296349e-01 -4.019296349e-01 3.76 -4.911601311e-01 -4.911601311e-01 3.78 -5.718932310e-01 -5.718932310e-01 3.80 -6.448797598e-01 -6.448797598e-01 3.82 -7.107844943e-01 -7.107844943e-01 3.84 -7.702057292e-01 -7.702057292e-01 3.86 -8.236718325e-01 -8.236718325e-01 3.88 -8.716930594e-01 -8.716930594e-01 3.90 -9.147401269e-01 -9.147401269e-01 3.92 -9.532430648e-01 -9.532430648e-01 3.94 -9.875942332e-01 -9.875942332e-01 3.96 -1.018151129e+00 -1.018151129e+00 3.98 -1.045239010e+00 -1.045239010e+00 4.00 -1.069153366e+00 -1.069153366e+00 4.02 -1.090162312e+00 -1.090162312e+00 4.04 -1.108739162e+00 -1.108739162e+00 4.06 -1.124852087e+00 -1.124852087e+00 4.08 -1.138671134e+00 -1.138671134e+00 4.10 -1.150379884e+00 -1.150379884e+00 4.12 -1.160241748e+00 -1.160241748e+00 4.14 -1.168346115e+00 -1.168346115e+00 4.16 -1.174788301e+00 -1.174788301e+00 4.18 -1.179693767e+00 -1.179693767e+00 4.20 -1.183175643e+00 -1.183175643e+00 4.22 -1.185336145e+00 -1.185336145e+00 4.24 -1.186267857e+00 -1.186267857e+00 4.26 -1.186054896e+00 -1.186054896e+00 4.28 -1.184773950e+00 -1.184773950e+00 4.30 -1.182495206e+00 -1.182495206e+00 4.32 -1.179283154e+00 -1.179283154e+00 4.34 -1.175197299e+00 -1.175197299e+00 4.36 -1.170292760e+00 -1.170292760e+00 4.38 -1.164620798e+00 -1.164620798e+00 4.40 -1.158229245e+00 -1.158229245e+00 4.42 -1.151162877e+00 -1.151162877e+00 4.44 -1.143463717e+00 -1.143463717e+00 4.46 -1.135171292e+00 -1.135171292e+00 4.48 -1.126322834e+00 -1.126322834e+00 4.50 -1.117126871e+00 -1.117126871e+00 4.52 -1.107466840e+00 -1.107466840e+00 4.54 -1.097306796e+00 -1.097306796e+00 4.56 -1.086683852e+00 -1.086683852e+00 4.58 -1.075632341e+00 -1.075632341e+00 4.60 -1.064184024e+00 -1.064184024e+00 4.62 -1.052368176e+00 -1.052368176e+00 4.64 -1.040211058e+00 -1.040211058e+00 4.66 -1.027738530e+00 -1.027738530e+00 4.68 -1.014976493e+00 -1.014976493e+00 4.70 -1.001944814e+00 -1.001944814e+00 4.72 -9.886626934e-01 -9.886626934e-01 4.74 -9.751488889e-01 -9.751488889e-01 4.76 -9.614208736e-01 -9.614208736e-01 4.78 -9.474949593e-01 -9.474949593e-01 4.80 -9.333864157e-01 -9.333864157e-01 4.82 -9.191095821e-01 -9.191095821e-01 4.84 -9.046779733e-01 -9.046779733e-01 4.86 -8.901043777e-01 -8.901043777e-01 4.88 -8.754009500e-01 -8.754009500e-01 4.90 -8.605792963e-01 -8.605792963e-01 4.92 -8.456505532e-01 -8.456505532e-01 4.94 -8.306254598e-01 -8.306254598e-01 4.96 -8.155143037e-01 -8.155143037e-01 4.98 -8.003268294e-01 -8.003268294e-01 5.00 -7.850735399e-01 -7.850735399e-01 5.02 -7.697641639e-01 -7.697641639e-01 5.04 -7.544082946e-01 -7.544082946e-01 5.06 -7.390154215e-01 -7.390154215e-01 5.08 -7.235949570e-01 -7.235949570e-01 5.10 -7.081562567e-01 -7.081562567e-01 5.12 -6.927086341e-01 -6.927086341e-01 5.14 -6.772613707e-01 -6.772613707e-01 5.16 -6.618237205e-01 -6.618237205e-01 5.18 -6.464213566e-01 -6.464213566e-01 5.20 -6.310848307e-01 -6.310848307e-01 5.22 -6.157775286e-01 -6.157775286e-01 5.24 -6.005095026e-01 -6.005095026e-01 5.26 -5.852906569e-01 -5.852906569e-01 5.28 -5.701307441e-01 -5.701307441e-01 5.30 -5.550393600e-01 -5.550393600e-01 5.32 -5.400259378e-01 -5.400259378e-01 5.34 -5.250997429e-01 -5.250997429e-01 5.36 -5.102698666e-01 -5.102698666e-01 5.38 -4.955452220e-01 -4.955452220e-01 5.40 -4.809357183e-01 -4.809357183e-01 5.42 -4.664542003e-01 -4.664542003e-01 5.44 -4.521025763e-01 -4.521025763e-01 5.46 -4.378891206e-01 -4.378891206e-01 5.48 -4.238219122e-01 -4.238219122e-01 5.50 -4.099088378e-01 -4.099088378e-01 5.52 -3.961575952e-01 -3.961575952e-01 5.54 -3.825756984e-01 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