# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoCrTi2 # 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 2024-03-01 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 3.567099663e+01 3.567099663e+01 1.04 3.023854274e+01 3.023854274e+01 1.06 2.512802773e+01 2.512802773e+01 1.08 2.033858164e+01 2.033858164e+01 1.10 1.589334790e+01 1.589334790e+01 1.12 1.202870855e+01 1.202870855e+01 1.14 9.276974577e+00 9.276974577e+00 1.16 7.791069964e+00 7.791069964e+00 1.18 7.169598614e+00 7.169598614e+00 1.20 7.004141071e+00 7.004141071e+00 1.22 6.812876760e+00 6.812876760e+00 1.24 6.188953516e+00 6.188953516e+00 1.26 5.272360647e+00 5.272360647e+00 1.28 4.616898905e+00 4.616898905e+00 1.30 4.296562064e+00 4.296562064e+00 1.32 3.863137563e+00 3.863137563e+00 1.34 2.974270615e+00 2.974270615e+00 1.36 1.653919698e+00 1.653919698e+00 1.38 6.869695756e-02 6.869695756e-02 1.40 -1.678562863e+00 -1.678562863e+00 1.42 -3.597878436e+00 -3.597878436e+00 1.44 -5.772938450e+00 -5.772938450e+00 1.46 -8.206956692e+00 -8.206956692e+00 1.48 -1.074769815e+01 -1.074769815e+01 1.50 -1.316540475e+01 -1.316540475e+01 1.52 -1.529879137e+01 -1.529879137e+01 1.54 -1.710713967e+01 -1.710713967e+01 1.56 -1.860503218e+01 -1.860503218e+01 1.58 -1.982598734e+01 -1.982598734e+01 1.60 -2.085129091e+01 -2.085129091e+01 1.62 -2.173661693e+01 -2.173661693e+01 1.64 -2.239656479e+01 -2.239656479e+01 1.66 -2.264421269e+01 -2.264421269e+01 1.68 -2.233427774e+01 -2.233427774e+01 1.70 -2.147565604e+01 -2.147565604e+01 1.72 -2.016492819e+01 -2.016492819e+01 1.74 -1.850278284e+01 -1.850278284e+01 1.76 -1.661481882e+01 -1.661481882e+01 1.78 -1.464388054e+01 -1.464388054e+01 1.80 -1.273411251e+01 -1.273411251e+01 1.82 -1.101347141e+01 -1.101347141e+01 1.84 -9.555226054e+00 -9.555226054e+00 1.86 -8.351594970e+00 -8.351594970e+00 1.88 -7.329099029e+00 -7.329099029e+00 1.90 -6.399008187e+00 -6.399008187e+00 1.92 -5.495102866e+00 -5.495102866e+00 1.94 -4.594879321e+00 -4.594879321e+00 1.96 -3.712809061e+00 -3.712809061e+00 1.98 -2.865939623e+00 -2.865939623e+00 2.00 -2.074939143e+00 -2.074939143e+00 2.02 -1.357906191e+00 -1.357906191e+00 2.04 -7.115494524e-01 -7.115494524e-01 2.06 -1.060211433e-01 -1.060211433e-01 2.08 4.028153689e-01 4.028153689e-01 2.10 6.483136422e-01 6.483136422e-01 2.12 6.741087579e-01 6.741087579e-01 2.14 5.212133401e-01 5.212133401e-01 2.16 2.220044661e-01 2.220044661e-01 2.18 -1.872538718e-01 -1.872538718e-01 2.20 -6.610916722e-01 -6.610916722e-01 2.22 -1.154470904e+00 -1.154470904e+00 2.24 -1.632985739e+00 -1.632985739e+00 2.26 -2.073692091e+00 -2.073692091e+00 2.28 -2.464993754e+00 -2.464993754e+00 2.30 -2.802115609e+00 -2.802115609e+00 2.32 -3.084035001e+00 -3.084035001e+00 2.34 -3.313139312e+00 -3.313139312e+00 2.36 -3.494924106e+00 -3.494924106e+00 2.38 -3.640168835e+00 -3.640168835e+00 2.40 -3.759296570e+00 -3.759296570e+00 2.42 -3.859436566e+00 -3.859436566e+00 2.44 -3.945624873e+00 -3.945624873e+00 2.46 -4.022306356e+00 -4.022306356e+00 2.48 -4.093736307e+00 -4.093736307e+00 2.50 -4.162470525e+00 -4.162470525e+00 2.52 -4.227582139e+00 -4.227582139e+00 2.54 -4.287539787e+00 -4.287539787e+00 2.56 -4.341044989e+00 -4.341044989e+00 2.58 -4.387013878e+00 -4.387013878e+00 2.60 -4.424709869e+00 -4.424709869e+00 2.62 -4.453708758e+00 -4.453708758e+00 2.64 -4.473480220e+00 -4.473480220e+00 2.66 -4.483820558e+00 -4.483820558e+00 2.68 -4.484896439e+00 -4.484896439e+00 2.70 -4.476753915e+00 -4.476753915e+00 2.72 -4.459776126e+00 -4.459776126e+00 2.74 -4.434583844e+00 -4.434583844e+00 2.76 -4.401761366e+00 -4.401761366e+00 2.78 -4.362101132e+00 -4.362101132e+00 2.80 -4.316544092e+00 -4.316544092e+00 2.82 -4.266082050e+00 -4.266082050e+00 2.84 -4.211696865e+00 -4.211696865e+00 2.86 -4.154090226e+00 -4.154090226e+00 2.88 -4.093564085e+00 -4.093564085e+00 2.90 -4.030285337e+00 -4.030285337e+00 2.92 -3.964532496e+00 -3.964532496e+00 2.94 -3.896554469e+00 -3.896554469e+00 2.96 -3.826646721e+00 -3.826646721e+00 2.98 -3.755283178e+00 -3.755283178e+00 3.00 -3.683139370e+00 -3.683139370e+00 3.02 -3.611066250e+00 -3.611066250e+00 3.04 -3.540025106e+00 -3.540025106e+00 3.06 -3.470560550e+00 -3.470560550e+00 3.08 -3.402655302e+00 -3.402655302e+00 3.10 -3.336108819e+00 -3.336108819e+00 3.12 -3.270683716e+00 -3.270683716e+00 3.14 -3.206138478e+00 -3.206138478e+00 3.16 -3.142242386e+00 -3.142242386e+00 3.18 -3.078803048e+00 -3.078803048e+00 3.20 -3.015744242e+00 -3.015744242e+00 3.22 -2.952875787e+00 -2.952875787e+00 3.24 -2.889818119e+00 -2.889818119e+00 3.26 -2.826256525e+00 -2.826256525e+00 3.28 -2.762043576e+00 -2.762043576e+00 3.30 -2.697206365e+00 -2.697206365e+00 3.32 -2.631826835e+00 -2.631826835e+00 3.34 -2.566016957e+00 -2.566016957e+00 3.36 -2.499941173e+00 -2.499941173e+00 3.38 -2.433738920e+00 -2.433738920e+00 3.40 -2.367484681e+00 -2.367484681e+00 3.42 -2.301200254e+00 -2.301200254e+00 3.44 -2.234834548e+00 -2.234834548e+00 3.46 -2.168299740e+00 -2.168299740e+00 3.48 -2.101535835e+00 -2.101535835e+00 3.50 -2.034615832e+00 -2.034615832e+00 3.52 -1.967704851e+00 -1.967704851e+00 3.54 -1.901022230e+00 -1.901022230e+00 3.56 -1.834837024e+00 -1.834837024e+00 3.58 -1.769441527e+00 -1.769441527e+00 3.60 -1.705099123e+00 -1.705099123e+00 3.62 -1.642015305e+00 -1.642015305e+00 3.64 -1.580342847e+00 -1.580342847e+00 3.66 -1.520227098e+00 -1.520227098e+00 3.68 -1.461845339e+00 -1.461845339e+00 3.70 -1.405418282e+00 -1.405418282e+00 3.72 -1.351070516e+00 -1.351070516e+00 3.74 -1.298778355e+00 -1.298778355e+00 3.76 -1.248481862e+00 -1.248481862e+00 3.78 -1.200101539e+00 -1.200101539e+00 3.80 -1.153540837e+00 -1.153540837e+00 3.82 -1.108688759e+00 -1.108688759e+00 3.84 -1.065422492e+00 -1.065422492e+00 3.86 -1.023615146e+00 -1.023615146e+00 3.88 -9.831829626e-01 -9.831829626e-01 3.90 -9.440648998e-01 -9.440648998e-01 3.92 -9.061982546e-01 -9.061982546e-01 3.94 -8.695190712e-01 -8.695190712e-01 3.96 -8.339616636e-01 -8.339616636e-01 3.98 -7.994577539e-01 -7.994577539e-01 4.00 -7.659360477e-01 -7.659360477e-01 4.02 -7.333328073e-01 -7.333328073e-01 4.04 -7.016104748e-01 -7.016104748e-01 4.06 -6.707335429e-01 -6.707335429e-01 4.08 -6.406900806e-01 -6.406900806e-01 4.10 -6.114980285e-01 -6.114980285e-01 4.12 -5.831730136e-01 -5.831730136e-01 4.14 -5.557201696e-01 -5.557201696e-01 4.16 -5.291299988e-01 -5.291299988e-01 4.18 -5.033869113e-01 -5.033869113e-01 4.20 -4.784765253e-01 -4.784765253e-01 4.22 -4.544161939e-01 -4.544161939e-01 4.24 -4.312293267e-01 -4.312293267e-01 4.26 -4.091399368e-01 -4.091399368e-01 4.28 -3.892496475e-01 -3.892496475e-01 4.30 -3.720855627e-01 -3.720855627e-01 4.32 -3.574276450e-01 -3.574276450e-01 4.34 -3.445960626e-01 -3.445960626e-01 4.36 -3.325330492e-01 -3.325330492e-01 4.38 -3.203056129e-01 -3.203056129e-01 4.40 -3.072773940e-01 -3.072773940e-01 4.42 -2.930891493e-01 -2.930891493e-01 4.44 -2.776238761e-01 -2.776238761e-01 4.46 -2.609618348e-01 -2.609618348e-01 4.48 -2.433311930e-01 -2.433311930e-01 4.50 -2.250583151e-01 -2.250583151e-01 4.52 -2.065112049e-01 -2.065112049e-01 4.54 -1.880176620e-01 -1.880176620e-01 4.56 -1.698835332e-01 -1.698835332e-01 4.58 -1.523971208e-01 -1.523971208e-01 4.60 -1.358190722e-01 -1.358190722e-01 4.62 -1.203753903e-01 -1.203753903e-01 4.64 -1.062509598e-01 -1.062509598e-01 4.66 -9.358308291e-02 -9.358308291e-02 4.68 -8.245425232e-02 -8.245425232e-02 4.70 -7.288783158e-02 -7.288783158e-02 4.72 -6.495458097e-02 -6.495458097e-02 4.74 -5.878112794e-02 -5.878112794e-02 4.76 -5.430732980e-02 -5.430732980e-02 4.78 -5.130480875e-02 -5.130480875e-02 4.80 -4.950370806e-02 -4.950370806e-02 4.82 -4.867561524e-02 -4.867561524e-02 4.84 -4.858845181e-02 -4.858845181e-02 4.86 -4.902716010e-02 -4.902716010e-02 4.88 -4.980337509e-02 -4.980337509e-02 4.90 -5.075645520e-02 -5.075645520e-02 4.92 -5.174962871e-02 -5.174962871e-02 4.94 -5.266395115e-02 -5.266395115e-02 4.96 -5.339242351e-02 -5.339242351e-02 4.98 -5.383526275e-02 -5.383526275e-02 5.00 -5.389728816e-02 -5.389728816e-02 5.02 -5.349731529e-02 -5.349731529e-02 5.04 -5.260422715e-02 -5.260422715e-02 5.06 -5.121064235e-02 -5.121064235e-02 5.08 -4.932173260e-02 -4.932173260e-02 5.10 -4.695782310e-02 -4.695782310e-02 5.12 -4.415596828e-02 -4.415596828e-02 5.14 -4.097125884e-02 -4.097125884e-02 5.16 -3.747651012e-02 -3.747651012e-02 5.18 -3.376124288e-02 -3.376124288e-02 5.20 -2.992915545e-02 -2.992915545e-02 5.22 -2.608837610e-02 -2.608837610e-02 5.24 -2.233468632e-02 -2.233468632e-02 5.26 -1.875474939e-02 -1.875474939e-02 5.28 -1.542210572e-02 -1.542210572e-02 5.30 -1.239264125e-02 -1.239264125e-02 5.32 -9.701515255e-03 -9.701515255e-03 5.34 -7.363352801e-03 -7.363352801e-03 5.36 -5.374481273e-03 -5.374481273e-03 5.38 -3.717373692e-03 -3.717373692e-03 5.40 -2.365760011e-03 -2.365760011e-03 5.42 -1.289611881e-03 -1.289611881e-03 5.44 -4.584533000e-04 -4.584533000e-04 5.46 1.573616188e-04 1.573616188e-04 5.48 5.866703375e-04 5.866703375e-04 5.50 8.594350743e-04 8.594350743e-04 5.52 1.007019608e-03 1.007019608e-03 5.54 1.057435180e-03 1.057435180e-03 5.56 1.030247576e-03 1.030247576e-03 5.58 9.450904127e-04 9.450904127e-04 5.60 8.215691806e-04 8.215691806e-04 5.62 6.779979443e-04 6.779979443e-04 5.64 5.299596688e-04 5.299596688e-04 5.66 3.901600868e-04 3.901600868e-04 5.68 2.676700563e-04 2.676700563e-04 5.70 1.681009064e-04 1.681009064e-04 5.72 9.373671615e-05 9.373671615e-05 5.74 4.385134052e-05 4.385134052e-05 5.76 1.521724271e-05 1.521724271e-05 5.78 2.758849553e-06 2.758849553e-06 5.80 -7.272957117e-09 -7.339420836e-09 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00