# 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 = Br2CsNa # 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 3.646760018e+05 3.646760018e+05 1.40 3.041163441e+05 3.041163441e+05 1.42 2.542472571e+05 2.542472571e+05 1.44 2.130710933e+05 2.130710933e+05 1.46 1.789838056e+05 1.789838056e+05 1.48 1.506934852e+05 1.506934852e+05 1.50 1.271562543e+05 1.271562543e+05 1.52 1.075267936e+05 1.075267936e+05 1.54 9.111811324e+04 9.111811324e+04 1.56 7.737077475e+04 7.737077475e+04 1.58 6.582760807e+04 6.582760807e+04 1.60 5.611433281e+04 5.611433281e+04 1.62 4.792390597e+04 4.792390597e+04 1.64 4.100346899e+04 4.100346899e+04 1.66 3.514449257e+04 3.514449257e+04 1.68 3.017461419e+04 3.017461419e+04 1.70 2.595094365e+04 2.595094365e+04 1.72 2.235481443e+04 2.235481443e+04 1.74 1.928758203e+04 1.928758203e+04 1.76 1.666689699e+04 1.666689699e+04 1.78 1.442391328e+04 1.442391328e+04 1.80 1.250102607e+04 1.250102607e+04 1.82 1.084990978e+04 1.084990978e+04 1.84 9.429925036e+03 9.429925036e+03 1.86 8.206777614e+03 8.206777614e+03 1.88 7.151607222e+03 7.151607222e+03 1.90 6.240033986e+03 6.240033986e+03 1.92 5.451390539e+03 5.451390539e+03 1.94 4.768145416e+03 4.768145416e+03 1.96 4.175388871e+03 4.175388871e+03 1.98 3.660471161e+03 3.660471161e+03 2.00 3.212585081e+03 3.212585081e+03 2.02 2.822511025e+03 2.822511025e+03 2.04 2.482367460e+03 2.482367460e+03 2.06 2.185397738e+03 2.185397738e+03 2.08 1.925804552e+03 1.925804552e+03 2.10 1.698638183e+03 1.698638183e+03 2.12 1.499622962e+03 1.499622962e+03 2.14 1.325080870e+03 1.325080870e+03 2.16 1.171836351e+03 1.171836351e+03 2.18 1.037148505e+03 1.037148505e+03 2.20 9.186422017e+02 9.186422017e+02 2.22 8.142647026e+02 8.142647026e+02 2.24 7.222521310e+02 7.222521310e+02 2.26 6.410638538e+02 6.410638538e+02 2.28 5.693585263e+02 5.693585263e+02 2.30 5.059710322e+02 5.059710322e+02 2.32 4.498872455e+02 4.498872455e+02 2.34 4.002230807e+02 4.002230807e+02 2.36 3.562041359e+02 3.562041359e+02 2.38 3.171559570e+02 3.171559570e+02 2.40 2.824944408e+02 2.824944408e+02 2.42 2.517030462e+02 2.517030462e+02 2.44 2.243290717e+02 2.243290717e+02 2.46 1.999761788e+02 1.999761788e+02 2.48 1.782960582e+02 1.782960582e+02 2.50 1.589827265e+02 1.589827265e+02 2.52 1.417670794e+02 1.417670794e+02 2.54 1.264119038e+02 1.264119038e+02 2.56 1.127080930e+02 1.127080930e+02 2.58 1.004701646e+02 1.004701646e+02 2.60 8.953597072e+01 8.953597072e+01 2.62 7.976268675e+01 7.976268675e+01 2.64 7.102305652e+01 7.102305652e+01 2.66 6.320436194e+01 6.320436194e+01 2.68 5.620620560e+01 5.620620560e+01 2.70 4.994096342e+01 4.994096342e+01 2.72 4.432874133e+01 4.432874133e+01 2.74 3.930123509e+01 3.930123509e+01 2.76 3.479665386e+01 3.479665386e+01 2.78 3.075959247e+01 3.075959247e+01 2.80 2.714051197e+01 2.714051197e+01 2.82 2.389591376e+01 2.389591376e+01 2.84 2.098716691e+01 2.098716691e+01 2.86 1.837786510e+01 1.837786510e+01 2.88 1.603804948e+01 1.603804948e+01 2.90 1.394094682e+01 1.394094682e+01 2.92 1.206178430e+01 1.206178430e+01 2.94 1.037834309e+01 1.037834309e+01 2.96 8.870728894e+00 8.870728894e+00 2.98 7.521118475e+00 7.521118475e+00 3.00 6.313568667e+00 6.313568667e+00 3.02 5.234036326e+00 5.234036326e+00 3.04 4.269621448e+00 4.269621448e+00 3.06 3.408791427e+00 3.408791427e+00 3.08 2.641239812e+00 2.641239812e+00 3.10 1.957709182e+00 1.957709182e+00 3.12 1.349879519e+00 1.349879519e+00 3.14 8.102688118e-01 8.102688118e-01 3.16 3.321445131e-01 3.321445131e-01 3.18 -9.056915934e-02 -9.056915934e-02 3.20 -4.633636451e-01 -4.633636451e-01 3.22 -7.911278440e-01 -7.911278440e-01 3.24 -1.078290075e+00 -1.078290075e+00 3.26 -1.329691592e+00 -1.329691592e+00 3.28 -1.548190094e+00 -1.548190094e+00 3.30 -1.736837414e+00 -1.736837414e+00 3.32 -1.898616401e+00 -1.898616401e+00 3.34 -2.036246993e+00 -2.036246993e+00 3.36 -2.152179106e+00 -2.152179106e+00 3.38 -2.248593053e+00 -2.248593053e+00 3.40 -2.327517080e+00 -2.327517080e+00 3.42 -2.390771998e+00 -2.390771998e+00 3.44 -2.440067410e+00 -2.440067410e+00 3.46 -2.476931984e+00 -2.476931984e+00 3.48 -2.502591120e+00 -2.502591120e+00 3.50 -2.518283146e+00 -2.518283146e+00 3.52 -2.525129363e+00 -2.525129363e+00 3.54 -2.524144532e+00 -2.524144532e+00 3.56 -2.516246320e+00 -2.516246320e+00 3.58 -2.502263841e+00 -2.502263841e+00 3.60 -2.482945401e+00 -2.482945401e+00 3.62 -2.458965536e+00 -2.458965536e+00 3.64 -2.430931445e+00 -2.430931445e+00 3.66 -2.399388871e+00 -2.399388871e+00 3.68 -2.364899381e+00 -2.364899381e+00 3.70 -2.327834952e+00 -2.327834952e+00 3.72 -2.288567296e+00 -2.288567296e+00 3.74 -2.247448728e+00 -2.247448728e+00 3.76 -2.204791951e+00 -2.204791951e+00 3.78 -2.160874090e+00 -2.160874090e+00 3.80 -2.115946327e+00 -2.115946327e+00 3.82 -2.070227884e+00 -2.070227884e+00 3.84 -2.023940126e+00 -2.023940126e+00 3.86 -1.977222772e+00 -1.977222772e+00 3.88 -1.930391307e+00 -1.930391307e+00 3.90 -1.883423726e+00 -1.883423726e+00 3.92 -1.836401490e+00 -1.836401490e+00 3.94 -1.789432253e+00 -1.789432253e+00 3.96 -1.742621979e+00 -1.742621979e+00 3.98 -1.696089183e+00 -1.696089183e+00 4.00 -1.649849364e+00 -1.649849364e+00 4.02 -1.603969139e+00 -1.603969139e+00 4.04 -1.558507243e+00 -1.558507243e+00 4.06 -1.513515478e+00 -1.513515478e+00 4.08 -1.469039534e+00 -1.469039534e+00 4.10 -1.425119697e+00 -1.425119697e+00 4.12 -1.381791460e+00 -1.381791460e+00 4.14 -1.339086046e+00 -1.339086046e+00 4.16 -1.297030854e+00 -1.297030854e+00 4.18 -1.255649841e+00 -1.255649841e+00 4.20 -1.214963848e+00 -1.214963848e+00 4.22 -1.175164713e+00 -1.175164713e+00 4.24 -1.136116441e+00 -1.136116441e+00 4.26 -1.097767483e+00 -1.097767483e+00 4.28 -1.060135861e+00 -1.060135861e+00 4.30 -1.023236517e+00 -1.023236517e+00 4.32 -9.870815869e-01 -9.870815869e-01 4.34 -9.516806576e-01 -9.516806576e-01 4.36 -9.170410027e-01 -9.170410027e-01 4.38 -8.831678060e-01 -8.831678060e-01 4.40 -8.500643684e-01 -8.500643684e-01 4.42 -8.177323012e-01 -8.177323012e-01 4.44 -7.861717066e-01 -7.861717066e-01 4.46 -7.553813453e-01 -7.553813453e-01 4.48 -7.253587934e-01 -7.253587934e-01 4.50 -6.961005870e-01 -6.961005870e-01 4.52 -6.676023564e-01 -6.676023564e-01 4.54 -6.398589499e-01 -6.398589499e-01 4.56 -6.128640056e-01 -6.128640056e-01 4.58 -5.866117322e-01 -5.866117322e-01 4.60 -5.610952695e-01 -5.610952695e-01 4.62 -5.363073539e-01 -5.363073539e-01 4.64 -5.122404006e-01 -5.122404006e-01 4.66 -4.888863698e-01 -4.888863698e-01 4.68 -4.662358332e-01 -4.662358332e-01 4.70 -4.442823876e-01 -4.442823876e-01 4.72 -4.230176611e-01 -4.230176611e-01 4.74 -4.024331791e-01 -4.024331791e-01 4.76 -3.825189165e-01 -3.825189165e-01 4.78 -3.632655438e-01 -3.632655438e-01 4.80 -3.446669731e-01 -3.446669731e-01 4.82 -3.267143637e-01 -3.267143637e-01 4.84 -3.093987895e-01 -3.093987895e-01 4.86 -2.927112235e-01 -2.927112235e-01 4.88 -2.766425188e-01 -2.766425188e-01 4.90 -2.611833868e-01 -2.611833868e-01 4.92 -2.463243730e-01 -2.463243730e-01 4.94 -2.320558320e-01 -2.320558320e-01 4.96 -2.183679019e-01 -2.183679019e-01 4.98 -2.052504802e-01 -2.052504802e-01 5.00 -1.926932002e-01 -1.926932002e-01 5.02 -1.806854100e-01 -1.806854100e-01 5.04 -1.692161550e-01 -1.692161550e-01 5.06 -1.582741630e-01 -1.582741630e-01 5.08 -1.478491194e-01 -1.478491194e-01 5.10 -1.379450415e-01 -1.379450415e-01 5.12 -1.285298212e-01 -1.285298212e-01 5.14 -1.195911249e-01 -1.195911249e-01 5.16 -1.111164821e-01 -1.111164821e-01 5.18 -1.033662658e-01 -1.033662658e-01 5.20 -9.606911096e-02 -9.606911096e-02 5.22 -8.916322775e-02 -8.916322775e-02 5.24 -8.263774342e-02 -8.263774342e-02 5.26 -7.648134098e-02 -7.648134098e-02 5.28 -7.068230840e-02 -7.068230840e-02 5.30 -6.522859060e-02 -6.522859060e-02 5.32 -6.010784363e-02 -6.010784363e-02 5.34 -5.530749037e-02 -5.530749037e-02 5.36 -5.081477707e-02 -5.081477707e-02 5.38 -4.661683020e-02 -4.661683020e-02 5.40 -4.270071282e-02 -4.270071282e-02 5.42 -3.905348001e-02 -3.905348001e-02 5.44 -3.566223264e-02 -3.566223264e-02 5.46 -3.251416911e-02 -3.251416911e-02 5.48 -2.959663448e-02 -2.959663448e-02 5.50 -2.689700032e-02 -2.689700032e-02 5.52 -2.443044174e-02 -2.443044174e-02 5.54 -2.215436073e-02 -2.215436073e-02 5.56 -2.005637606e-02 -2.005637606e-02 5.58 -1.812574651e-02 -1.812574651e-02 5.60 -1.635203490e-02 -1.635203490e-02 5.62 -1.472513717e-02 -1.472513717e-02 5.64 -1.323530700e-02 -1.323530700e-02 5.66 -1.187317604e-02 -1.187317604e-02 5.68 -1.062976978e-02 -1.062976978e-02 5.70 -9.496519398e-03 -9.496519398e-03 5.72 -8.465269597e-03 -8.465269597e-03 5.74 -7.528282875e-03 -7.528282875e-03 5.76 -6.678240367e-03 -6.678240367e-03 5.78 -5.908239609e-03 -5.908239609e-03 5.80 -5.211789511e-03 -5.211789511e-03 5.82 -4.582802860e-03 -4.582802860e-03 5.84 -4.015586657e-03 -4.015586657e-03 5.86 -3.504830606e-03 -3.504830606e-03 5.88 -3.045594046e-03 -3.045594046e-03 5.90 -2.633291618e-03 -2.633291618e-03 5.92 -2.263677946e-03 -2.263677946e-03 5.94 -1.932831578e-03 -1.932831578e-03 5.96 -1.688066821e-03 -1.688066821e-03 5.98 -1.492468923e-03 -1.492468923e-03 6.00 -1.314776042e-03 -1.314776042e-03