# 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 = Br2KRb # 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 1.227473399e+07 1.227473399e+07 1.38 9.590877860e+06 9.590877860e+06 1.40 7.521410999e+06 7.521410999e+06 1.42 5.919546355e+06 5.919546355e+06 1.44 4.674991382e+06 4.674991382e+06 1.46 3.704532758e+06 3.704532758e+06 1.48 2.945132157e+06 2.945132157e+06 1.50 2.348848067e+06 2.348848067e+06 1.52 1.879080646e+06 1.879080646e+06 1.54 1.507783500e+06 1.507783500e+06 1.56 1.213388514e+06 1.213388514e+06 1.58 9.792498359e+05 9.792498359e+05 1.60 7.924761296e+05 7.924761296e+05 1.62 6.430512283e+05 6.430512283e+05 1.64 5.231671903e+05 5.231671903e+05 1.66 4.267173106e+05 4.267173106e+05 1.68 3.489115511e+05 3.489115511e+05 1.70 2.859811708e+05 2.859811708e+05 1.72 2.349517648e+05 2.349517648e+05 1.74 1.934692218e+05 1.934692218e+05 1.76 1.596653517e+05 1.596653517e+05 1.78 1.320535100e+05 1.320535100e+05 1.80 1.094472658e+05 1.094472658e+05 1.82 9.089726303e+04 9.089726303e+04 1.84 7.564215204e+04 7.564215204e+04 1.86 6.306974904e+04 6.306974904e+04 1.88 5.268662311e+04 5.268662311e+04 1.90 4.409396929e+04 4.409396929e+04 1.92 3.696883363e+04 3.696883363e+04 1.94 3.104908077e+04 3.104908077e+04 1.96 2.612145566e+04 2.612145566e+04 1.98 2.201210406e+04 2.201210406e+04 2.00 1.857893795e+04 1.857893795e+04 2.02 1.570567282e+04 1.570567282e+04 2.04 1.329684683e+04 1.329684683e+04 2.06 1.127398259e+04 1.127398259e+04 2.08 9.572459513e+03 9.572459513e+03 2.10 8.138967340e+03 8.138967340e+03 2.12 6.929419113e+03 6.929419113e+03 2.14 5.907256567e+03 5.907256567e+03 2.16 5.042174081e+03 5.042174081e+03 2.18 4.308997538e+03 4.308997538e+03 2.20 3.686722793e+03 3.686722793e+03 2.22 3.157853226e+03 3.157853226e+03 2.24 2.707770543e+03 2.707770543e+03 2.26 2.324251817e+03 2.324251817e+03 2.28 1.997041161e+03 1.997041161e+03 2.30 1.717520058e+03 1.717520058e+03 2.32 1.478453881e+03 1.478453881e+03 2.34 1.273750838e+03 1.273750838e+03 2.36 1.098277629e+03 1.098277629e+03 2.38 9.476970278e+02 9.476970278e+02 2.40 8.183387160e+02 8.183387160e+02 2.42 7.070978432e+02 7.070978432e+02 2.44 6.113420043e+02 6.113420043e+02 2.46 5.288394368e+02 5.288394368e+02 2.48 4.576913374e+02 4.576913374e+02 2.50 3.962780688e+02 3.962780688e+02 2.52 3.432225544e+02 3.432225544e+02 2.54 2.973501978e+02 2.973501978e+02 2.56 2.576576461e+02 2.576576461e+02 2.58 2.232869604e+02 2.232869604e+02 2.60 1.935036052e+02 1.935036052e+02 2.62 1.676822781e+02 1.676822781e+02 2.64 1.452797727e+02 1.452797727e+02 2.66 1.258306845e+02 1.258306845e+02 2.68 1.089359599e+02 1.089359599e+02 2.70 9.425356381e+01 9.425356381e+01 2.72 8.148873363e+01 8.148873363e+01 2.74 7.038988771e+01 7.038988771e+01 2.76 6.073285518e+01 6.073285518e+01 2.78 5.232768017e+01 5.232768017e+01 2.80 4.501003167e+01 4.501003167e+01 2.82 3.863833193e+01 3.863833193e+01 2.84 3.308976245e+01 3.308976245e+01 2.86 2.825781836e+01 2.825781836e+01 2.88 2.405012541e+01 2.405012541e+01 2.90 2.038645512e+01 2.038645512e+01 2.92 1.719715062e+01 1.719715062e+01 2.94 1.442166456e+01 1.442166456e+01 2.96 1.200733330e+01 1.200733330e+01 2.98 9.909164810e+00 9.909164810e+00 3.00 8.086541408e+00 8.086541408e+00 3.02 6.504478013e+00 6.504478013e+00 3.04 5.132570527e+00 5.132570527e+00 3.06 3.944327258e+00 3.944327258e+00 3.08 2.916686355e+00 2.916686355e+00 3.10 2.029902612e+00 2.029902612e+00 3.12 1.266614849e+00 1.266614849e+00 3.14 6.106554199e-01 6.106554199e-01 3.16 4.864086871e-02 4.864086871e-02 3.18 -4.311873193e-01 -4.311873193e-01 3.20 -8.391051891e-01 -8.391051891e-01 3.22 -1.184084777e+00 -1.184084777e+00 3.24 -1.474017804e+00 -1.474017804e+00 3.26 -1.715825224e+00 -1.715825224e+00 3.28 -1.915580666e+00 -1.915580666e+00 3.30 -2.078617837e+00 -2.078617837e+00 3.32 -2.209623948e+00 -2.209623948e+00 3.34 -2.312720987e+00 -2.312720987e+00 3.36 -2.391536390e+00 -2.391536390e+00 3.38 -2.449245880e+00 -2.449245880e+00 3.40 -2.488686100e+00 -2.488686100e+00 3.42 -2.512337763e+00 -2.512337763e+00 3.44 -2.522448481e+00 -2.522448481e+00 3.46 -2.520981151e+00 -2.520981151e+00 3.48 -2.509507354e+00 -2.509507354e+00 3.50 -2.489537365e+00 -2.489537365e+00 3.52 -2.462407439e+00 -2.462407439e+00 3.54 -2.429250632e+00 -2.429250632e+00 3.56 -2.390965441e+00 -2.390965441e+00 3.58 -2.348666456e+00 -2.348666456e+00 3.60 -2.303175840e+00 -2.303175840e+00 3.62 -2.255210127e+00 -2.255210127e+00 3.64 -2.205293958e+00 -2.205293958e+00 3.66 -2.153956359e+00 -2.153956359e+00 3.68 -2.101655421e+00 -2.101655421e+00 3.70 -2.048692180e+00 -2.048692180e+00 3.72 -1.995455202e+00 -1.995455202e+00 3.74 -1.942301275e+00 -1.942301275e+00 3.76 -1.889469863e+00 -1.889469863e+00 3.78 -1.837161092e+00 -1.837161092e+00 3.80 -1.785540280e+00 -1.785540280e+00 3.82 -1.734742031e+00 -1.734742031e+00 3.84 -1.684873968e+00 -1.684873968e+00 3.86 -1.636020120e+00 -1.636020120e+00 3.88 -1.588243986e+00 -1.588243986e+00 3.90 -1.541583046e+00 -1.541583046e+00 3.92 -1.496077360e+00 -1.496077360e+00 3.94 -1.451744442e+00 -1.451744442e+00 3.96 -1.408590610e+00 -1.408590610e+00 3.98 -1.366613012e+00 -1.366613012e+00 4.00 -1.325800170e+00 -1.325800170e+00 4.02 -1.286136250e+00 -1.286136250e+00 4.04 -1.247600103e+00 -1.247600103e+00 4.06 -1.210166164e+00 -1.210166164e+00 4.08 -1.173805858e+00 -1.173805858e+00 4.10 -1.138488386e+00 -1.138488386e+00 4.12 -1.104181377e+00 -1.104181377e+00 4.14 -1.070851446e+00 -1.070851446e+00 4.16 -1.038464656e+00 -1.038464656e+00 4.18 -1.006986896e+00 -1.006986896e+00 4.20 -9.763841993e-01 -9.763841993e-01 4.22 -9.467821227e-01 -9.467821227e-01 4.24 -9.180035393e-01 -9.180035393e-01 4.26 -8.899621516e-01 -8.899621516e-01 4.28 -8.626334896e-01 -8.626334896e-01 4.30 -8.359930387e-01 -8.359930387e-01 4.32 -8.100231978e-01 -8.100231978e-01 4.34 -7.847418636e-01 -7.847418636e-01 4.36 -7.600657815e-01 -7.600657815e-01 4.38 -7.359737416e-01 -7.359737416e-01 4.40 -7.124450544e-01 -7.124450544e-01 4.42 -6.894596570e-01 -6.894596570e-01 4.44 -6.669982238e-01 -6.669982238e-01 4.46 -6.450422639e-01 -6.450422639e-01 4.48 -6.235742048e-01 -6.235742048e-01 4.50 -6.026246905e-01 -6.026246905e-01 4.52 -5.821382332e-01 -5.821382332e-01 4.54 -5.620819361e-01 -5.620819361e-01 4.56 -5.424443091e-01 -5.424443091e-01 4.58 -5.232147769e-01 -5.232147769e-01 4.60 -5.043837212e-01 -5.043837212e-01 4.62 -4.859425112e-01 -4.859425112e-01 4.64 -4.678835208e-01 -4.678835208e-01 4.66 -4.501924160e-01 -4.501924160e-01 4.68 -4.328673250e-01 -4.328673250e-01 4.70 -4.159094291e-01 -4.159094291e-01 4.72 -3.993148412e-01 -3.993148412e-01 4.74 -3.830806087e-01 -3.830806087e-01 4.76 -3.672030979e-01 -3.672030979e-01 4.78 -3.516802866e-01 -3.516802866e-01 4.80 -3.365144560e-01 -3.365144560e-01 4.82 -3.217057074e-01 -3.217057074e-01 4.84 -3.072544675e-01 -3.072544675e-01 4.86 -2.931563935e-01 -2.931563935e-01 4.88 -2.794166063e-01 -2.794166063e-01 4.90 -2.660404878e-01 -2.660404878e-01 4.92 -2.530299580e-01 -2.530299580e-01 4.94 -2.403870429e-01 -2.403870429e-01 4.96 -2.281133404e-01 -2.281133404e-01 4.98 -2.162111568e-01 -2.162111568e-01 5.00 -2.046823728e-01 -2.046823728e-01 5.02 -1.935284653e-01 -1.935284653e-01 5.04 -1.827505554e-01 -1.827505554e-01 5.06 -1.723493324e-01 -1.723493324e-01 5.08 -1.623249861e-01 -1.623249861e-01 5.10 -1.526771473e-01 -1.526771473e-01 5.12 -1.434048373e-01 -1.434048373e-01 5.14 -1.345064271e-01 -1.345064271e-01 5.16 -1.259796056e-01 -1.259796056e-01 5.18 -1.178213581e-01 -1.178213581e-01 5.20 -1.100279534e-01 -1.100279534e-01 5.22 -1.025949418e-01 -1.025949418e-01 5.24 -9.551716056e-02 -9.551716056e-02 5.26 -8.878874880e-02 -8.878874880e-02 5.28 -8.240317032e-02 -8.240317032e-02 5.30 -7.635324362e-02 -7.635324362e-02 5.32 -7.063117855e-02 -7.063117855e-02 5.34 -6.522861886e-02 -6.522861886e-02 5.36 -6.013668969e-02 -6.013668969e-02 5.38 -5.534604922e-02 -5.534604922e-02 5.40 -5.084694358e-02 -5.084694358e-02 5.42 -4.662926408e-02 -4.662926408e-02 5.44 -4.268260611e-02 -4.268260611e-02 5.46 -3.899632860e-02 -3.899632860e-02 5.48 -3.555961360e-02 -3.555961360e-02 5.50 -3.236152495e-02 -3.236152495e-02 5.52 -2.939106553e-02 -2.939106553e-02 5.54 -2.663723257e-02 -2.663723257e-02 5.56 -2.408907026e-02 -2.408907026e-02 5.58 -2.173571948e-02 -2.173571948e-02 5.60 -1.956646403e-02 -1.956646403e-02 5.62 -1.757077329e-02 -1.757077329e-02 5.64 -1.573834086e-02 -1.573834086e-02 5.66 -1.405911926e-02 -1.405911926e-02 5.68 -1.252335039e-02 -1.252335039e-02 5.70 -1.112159600e-02 -1.112159600e-02 5.72 -9.851809153e-03 -9.851809153e-03 5.74 -8.698213183e-03 -8.698213183e-03 5.76 -7.651235474e-03 -7.651235474e-03 5.78 -6.703025618e-03 -6.703025618e-03 5.80 -5.846104751e-03 -5.846104751e-03 5.82 -5.073370885e-03 -5.073370885e-03 5.84 -4.378101057e-03 -4.378101057e-03 5.86 -3.753950570e-03 -3.753950570e-03 5.88 -3.194949603e-03 -3.194949603e-03 5.90 -2.695497478e-03 -2.695497478e-03 5.92 -2.250354876e-03 -2.250354876e-03 5.94 -1.854634270e-03 -1.854634270e-03 5.96 -1.565126096e-03 -1.565126096e-03 5.98 -1.338567612e-03 -1.338567612e-03 6.00 -1.135650579e-03 -1.135650579e-03