# 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 = CrNiTi2 # 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 6.863665365e+01 6.863665365e+01 1.04 6.154837449e+01 6.154837449e+01 1.06 5.487537167e+01 5.487537167e+01 1.08 4.863109765e+01 4.863109765e+01 1.10 4.286341360e+01 4.286341360e+01 1.12 3.777059310e+01 3.777059310e+01 1.14 3.371408866e+01 3.371408866e+01 1.16 3.073747098e+01 3.073747098e+01 1.18 2.848423395e+01 2.848423395e+01 1.20 2.665001735e+01 2.665001735e+01 1.22 2.492799566e+01 2.492799566e+01 1.24 2.301835648e+01 2.301835648e+01 1.26 2.096372445e+01 2.096372445e+01 1.28 1.910100745e+01 1.910100745e+01 1.30 1.746532176e+01 1.746532176e+01 1.32 1.573786469e+01 1.573786469e+01 1.34 1.369897142e+01 1.369897142e+01 1.36 1.137704308e+01 1.137704308e+01 1.38 8.888348005e+00 8.888348005e+00 1.40 6.303075264e+00 6.303075264e+00 1.42 3.628474205e+00 3.628474205e+00 1.44 8.245233288e-01 8.245233288e-01 1.46 -2.089687040e+00 -2.089687040e+00 1.48 -4.978846115e+00 -4.978846115e+00 1.50 -7.668233233e+00 -7.668233233e+00 1.52 -1.004074156e+01 -1.004074156e+01 1.54 -1.207538384e+01 -1.207538384e+01 1.56 -1.378237667e+01 -1.378237667e+01 1.58 -1.518127829e+01 -1.518127829e+01 1.60 -1.632977729e+01 -1.632977729e+01 1.62 -1.727266283e+01 -1.727266283e+01 1.64 -1.795347143e+01 -1.795347143e+01 1.66 -1.824632699e+01 -1.824632699e+01 1.68 -1.806041929e+01 -1.806041929e+01 1.70 -1.742356791e+01 -1.742356791e+01 1.72 -1.642571107e+01 -1.642571107e+01 1.74 -1.515702364e+01 -1.515702364e+01 1.76 -1.372135793e+01 -1.372135793e+01 1.78 -1.222679965e+01 -1.222679965e+01 1.80 -1.077550764e+01 -1.077550764e+01 1.82 -9.455535851e+00 -9.455535851e+00 1.84 -8.318193447e+00 -8.318193447e+00 1.86 -7.358313243e+00 -7.358313243e+00 1.88 -6.526555646e+00 -6.526555646e+00 1.90 -5.762620037e+00 -5.762620037e+00 1.92 -5.022064079e+00 -5.022064079e+00 1.94 -4.291036675e+00 -4.291036675e+00 1.96 -3.579671253e+00 -3.579671253e+00 1.98 -2.896228286e+00 -2.896228286e+00 2.00 -2.250828286e+00 -2.250828286e+00 2.02 -1.654581619e+00 -1.654581619e+00 2.04 -1.106452653e+00 -1.106452653e+00 2.06 -5.850482368e-01 -5.850482368e-01 2.08 -8.098231085e-02 -8.098231085e-02 2.10 1.520724146e-01 1.520724146e-01 2.12 1.513974590e-01 1.513974590e-01 2.14 -2.579816498e-02 -2.579816498e-02 2.16 -3.325190971e-01 -3.325190971e-01 2.18 -7.257797596e-01 -7.257797596e-01 2.20 -1.162220424e+00 -1.162220424e+00 2.22 -1.603999361e+00 -1.603999361e+00 2.24 -2.024295619e+00 -2.024295619e+00 2.26 -2.405655322e+00 -2.405655322e+00 2.28 -2.739245092e+00 -2.739245092e+00 2.30 -3.021292324e+00 -3.021292324e+00 2.32 -3.251445239e+00 -3.251445239e+00 2.34 -3.434718110e+00 -3.434718110e+00 2.36 -3.580807180e+00 -3.580807180e+00 2.38 -3.700761351e+00 -3.700761351e+00 2.40 -3.802756331e+00 -3.802756331e+00 2.42 -3.891053618e+00 -3.891053618e+00 2.44 -3.967780483e+00 -3.967780483e+00 2.46 -4.035155035e+00 -4.035155035e+00 2.48 -4.096161875e+00 -4.096161875e+00 2.50 -4.153749353e+00 -4.153749353e+00 2.52 -4.208040800e+00 -4.208040800e+00 2.54 -4.258064432e+00 -4.258064432e+00 2.56 -4.302966967e+00 -4.302966967e+00 2.58 -4.341979693e+00 -4.341979693e+00 2.60 -4.374495890e+00 -4.374495890e+00 2.62 -4.400014308e+00 -4.400014308e+00 2.64 -4.417749743e+00 -4.417749743e+00 2.66 -4.426835905e+00 -4.426835905e+00 2.68 -4.427035050e+00 -4.427035050e+00 2.70 -4.418758123e+00 -4.418758123e+00 2.72 -4.402562798e+00 -4.402562798e+00 2.74 -4.378957004e+00 -4.378957004e+00 2.76 -4.348290837e+00 -4.348290837e+00 2.78 -4.311083510e+00 -4.311083510e+00 2.80 -4.268009043e+00 -4.268009043e+00 2.82 -4.219798579e+00 -4.219798579e+00 2.84 -4.167253325e+00 -4.167253325e+00 2.86 -4.110954630e+00 -4.110954630e+00 2.88 -4.051145645e+00 -4.051145645e+00 2.90 -3.988018844e+00 -3.988018844e+00 2.92 -3.922037433e+00 -3.922037433e+00 2.94 -3.853647336e+00 -3.853647336e+00 2.96 -3.783305503e+00 -3.783305503e+00 2.98 -3.711618107e+00 -3.711618107e+00 3.00 -3.639363763e+00 -3.639363763e+00 3.02 -3.567470143e+00 -3.567470143e+00 3.04 -3.496933681e+00 -3.496933681e+00 3.06 -3.428276606e+00 -3.428276606e+00 3.08 -3.361514723e+00 -3.361514723e+00 3.10 -3.296471491e+00 -3.296471491e+00 3.12 -3.232933315e+00 -3.232933315e+00 3.14 -3.170679605e+00 -3.170679605e+00 3.16 -3.109498946e+00 -3.109498946e+00 3.18 -3.049214439e+00 -3.049214439e+00 3.20 -2.989724374e+00 -2.989724374e+00 3.22 -2.930780353e+00 -2.930780353e+00 3.24 -2.871937425e+00 -2.871937425e+00 3.26 -2.812813392e+00 -2.812813392e+00 3.28 -2.753191147e+00 -2.753191147e+00 3.30 -2.693027594e+00 -2.693027594e+00 3.32 -2.632329189e+00 -2.632329189e+00 3.34 -2.571032982e+00 -2.571032982e+00 3.36 -2.509110073e+00 -2.509110073e+00 3.38 -2.446505729e+00 -2.446505729e+00 3.40 -2.383108465e+00 -2.383108465e+00 3.42 -2.318784985e+00 -2.318784985e+00 3.44 -2.253343927e+00 -2.253343927e+00 3.46 -2.186571565e+00 -2.186571565e+00 3.48 -2.118299776e+00 -2.118299776e+00 3.50 -2.048513760e+00 -2.048513760e+00 3.52 -1.977312097e+00 -1.977312097e+00 3.54 -1.904865309e+00 -1.904865309e+00 3.56 -1.831411768e+00 -1.831411768e+00 3.58 -1.757223247e+00 -1.757223247e+00 3.60 -1.682551826e+00 -1.682551826e+00 3.62 -1.607753492e+00 -1.607753492e+00 3.64 -1.533327153e+00 -1.533327153e+00 3.66 -1.459822391e+00 -1.459822391e+00 3.68 -1.387771942e+00 -1.387771942e+00 3.70 -1.317677534e+00 -1.317677534e+00 3.72 -1.249918974e+00 -1.249918974e+00 3.74 -1.184704552e+00 -1.184704552e+00 3.76 -1.122183267e+00 -1.122183267e+00 3.78 -1.062460471e+00 -1.062460471e+00 3.80 -1.005599695e+00 -1.005599695e+00 3.82 -9.516246947e-01 -9.516246947e-01 3.84 -9.005217671e-01 -9.005217671e-01 3.86 -8.522471366e-01 -8.522471366e-01 3.88 -8.067709788e-01 -8.067709788e-01 3.90 -7.640596338e-01 -7.640596338e-01 3.92 -7.240541387e-01 -7.240541387e-01 3.94 -6.866699718e-01 -6.866699718e-01 3.96 -6.517974818e-01 -6.517974818e-01 3.98 -6.193062050e-01 -6.193062050e-01 4.00 -5.890463417e-01 -5.890463417e-01 4.02 -5.608614321e-01 -5.608614321e-01 4.04 -5.346083348e-01 -5.346083348e-01 4.06 -5.101351977e-01 -5.101351977e-01 4.08 -4.873047077e-01 -4.873047077e-01 4.10 -4.660022124e-01 -4.660022124e-01 4.12 -4.461053752e-01 -4.461053752e-01 4.14 -4.274761734e-01 -4.274761734e-01 4.16 -4.099577586e-01 -4.099577586e-01 4.18 -3.933869493e-01 -3.933869493e-01 4.20 -3.776027651e-01 -3.776027651e-01 4.22 -3.624760226e-01 -3.624760226e-01 4.24 -3.478874993e-01 -3.478874993e-01 4.26 -3.335660281e-01 -3.335660281e-01 4.28 -3.185762793e-01 -3.185762793e-01 4.30 -3.023291209e-01 -3.023291209e-01 4.32 -2.847632914e-01 -2.847632914e-01 4.34 -2.661331546e-01 -2.661331546e-01 4.36 -2.468859919e-01 -2.468859919e-01 4.38 -2.274906880e-01 -2.274906880e-01 4.40 -2.084083007e-01 -2.084083007e-01 4.42 -1.900567022e-01 -1.900567022e-01 4.44 -1.727550241e-01 -1.727550241e-01 4.46 -1.566989736e-01 -1.566989736e-01 4.48 -1.419583978e-01 -1.419583978e-01 4.50 -1.284935445e-01 -1.284935445e-01 4.52 -1.161747389e-01 -1.161747389e-01 4.54 -1.047936018e-01 -1.047936018e-01 4.56 -9.411395916e-02 -9.411395916e-02 4.58 -8.397458784e-02 -8.397458784e-02 4.60 -7.440895758e-02 -7.440895758e-02 4.62 -6.551334562e-02 -6.551334562e-02 4.64 -5.740319332e-02 -5.740319332e-02 4.66 -5.017950476e-02 -5.017950476e-02 4.68 -4.389945013e-02 -4.389945013e-02 4.70 -3.856627991e-02 -3.856627991e-02 4.72 -3.414393778e-02 -3.414393778e-02 4.74 -3.056649383e-02 -3.056649383e-02 4.76 -2.776237021e-02 -2.776237021e-02 4.78 -2.565703863e-02 -2.565703863e-02 4.80 -2.411179452e-02 -2.411179452e-02 4.82 -2.297895183e-02 -2.297895183e-02 4.84 -2.215084182e-02 -2.215084182e-02 4.86 -2.154674497e-02 -2.154674497e-02 4.88 -2.110206624e-02 -2.110206624e-02 4.90 -2.076054938e-02 -2.076054938e-02 4.92 -2.047071111e-02 -2.047071111e-02 4.94 -2.018474520e-02 -2.018474520e-02 4.96 -1.985917730e-02 -1.985917730e-02 4.98 -1.945585647e-02 -1.945585647e-02 5.00 -1.894263215e-02 -1.894263215e-02 5.02 -1.829849959e-02 -1.829849959e-02 5.04 -1.753095189e-02 -1.753095189e-02 5.06 -1.665274986e-02 -1.665274986e-02 5.08 -1.567240168e-02 -1.567240168e-02 5.10 -1.459876819e-02 -1.459876819e-02 5.12 -1.344127950e-02 -1.344127950e-02 5.14 -1.221053822e-02 -1.221053822e-02 5.16 -1.091833789e-02 -1.091833789e-02 5.18 -9.578429534e-03 -9.578429534e-03 5.20 -8.206751487e-03 -8.206751487e-03 5.22 -6.817730555e-03 -6.817730555e-03 5.24 -5.421176055e-03 -5.421176055e-03 5.26 -4.030958279e-03 -4.030958279e-03 5.28 -2.665384158e-03 -2.665384158e-03 5.30 -1.346913007e-03 -1.346913007e-03 5.32 -1.010438843e-04 -1.010438843e-04 5.34 1.044662407e-03 1.044662407e-03 5.36 2.062453739e-03 2.062453739e-03 5.38 2.926480490e-03 2.926480490e-03 5.40 3.615243746e-03 3.615243746e-03 5.42 4.113949761e-03 4.113949761e-03 5.44 4.416674089e-03 4.416674089e-03 5.46 4.528048173e-03 4.528048173e-03 5.48 4.463963450e-03 4.463963450e-03 5.50 4.251020440e-03 4.251020440e-03 5.52 3.926429567e-03 3.926429567e-03 5.54 3.528258040e-03 3.528258040e-03 5.56 3.080210474e-03 3.080210474e-03 5.58 2.606089940e-03 2.606089940e-03 5.60 2.130171269e-03 2.130171269e-03 5.62 1.675124519e-03 1.675124519e-03 5.64 1.259798231e-03 1.259798231e-03 5.66 8.985837427e-04 8.985837427e-04 5.68 6.002543507e-04 6.002543507e-04 5.70 3.682477529e-04 3.682477529e-04 5.72 2.008025856e-04 2.008025856e-04 5.74 9.167622172e-05 9.167622172e-05 5.76 3.083869484e-05 3.083869484e-05 5.78 5.285332402e-06 5.285332402e-06 5.80 8.050711209e-09 8.060280174e-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