# 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 = Br2FRb # 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 4.290193126e+06 4.290193126e+06 1.32 nan nan 1.34 nan nan 1.36 2.187283519e+06 2.187283519e+06 1.38 1.758681178e+06 1.758681178e+06 1.40 1.418409484e+06 1.418409484e+06 1.42 1.147384829e+06 1.147384829e+06 1.44 9.308319300e+05 9.308319300e+05 1.46 7.572711933e+05 7.572711933e+05 1.48 6.177524349e+05 6.177524349e+05 1.50 5.052733551e+05 5.052733551e+05 1.52 4.143379819e+05 4.143379819e+05 1.54 3.406182282e+05 3.406182282e+05 1.56 2.806956300e+05 2.806956300e+05 1.58 2.318616622e+05 2.318616622e+05 1.60 1.919637538e+05 1.919637538e+05 1.62 1.592865539e+05 1.592865539e+05 1.64 1.324593626e+05 1.324593626e+05 1.66 1.103834574e+05 1.103834574e+05 1.68 9.217610775e+04 9.217610775e+04 1.70 7.712623698e+04 7.712623698e+04 1.72 6.465942621e+04 6.465942621e+04 1.74 5.431062545e+04 5.431062545e+04 1.76 4.570241104e+04 4.570241104e+04 1.78 3.852780284e+04 3.852780284e+04 1.80 3.253635335e+04 3.253635335e+04 1.82 2.752343838e+04 2.752343838e+04 1.84 2.332146744e+04 2.332146744e+04 1.86 1.979290729e+04 1.979290729e+04 1.88 1.682465353e+04 1.682465353e+04 1.90 1.432340394e+04 1.432340394e+04 1.92 1.221215077e+04 1.221215077e+04 1.94 1.042717148e+04 1.042717148e+04 1.96 8.915635728e+03 8.915635728e+03 1.98 7.633671709e+03 7.633671709e+03 2.00 6.544743961e+03 6.544743961e+03 2.02 5.618416300e+03 5.618416300e+03 2.04 4.829273170e+03 4.829273170e+03 2.06 4.156048566e+03 4.156048566e+03 2.08 3.580923441e+03 3.580923441e+03 2.10 3.088951663e+03 3.088951663e+03 2.12 2.667563832e+03 2.667563832e+03 2.14 2.306156392e+03 2.306156392e+03 2.16 1.995803381e+03 1.995803381e+03 2.18 1.728967944e+03 1.728967944e+03 2.20 1.499273594e+03 1.499273594e+03 2.22 1.301316729e+03 1.301316729e+03 2.24 1.130523851e+03 1.130523851e+03 2.26 9.830089761e+02 9.830089761e+02 2.28 8.554622970e+02 8.554622970e+02 2.30 7.450601006e+02 7.450601006e+02 2.32 6.494000782e+02 6.494000782e+02 2.34 5.664311346e+02 5.664311346e+02 2.36 4.943998780e+02 4.943998780e+02 2.38 4.318055155e+02 4.318055155e+02 2.40 3.773622203e+02 3.773622203e+02 2.42 3.299653710e+02 3.299653710e+02 2.44 2.886684602e+02 2.886684602e+02 2.46 2.526579105e+02 2.526579105e+02 2.48 2.212326980e+02 2.212326980e+02 2.50 1.937865453e+02 1.937865453e+02 2.52 1.697978378e+02 1.697978378e+02 2.54 1.488161791e+02 1.488161791e+02 2.56 1.304521189e+02 1.304521189e+02 2.58 1.143681819e+02 1.143681819e+02 2.60 1.002730984e+02 1.002730984e+02 2.62 8.791365463e+01 8.791365463e+01 2.64 7.707028942e+01 7.707028942e+01 2.66 6.755204074e+01 6.755204074e+01 2.68 5.919227282e+01 5.919227282e+01 2.70 5.184724768e+01 5.184724768e+01 2.72 4.539129150e+01 4.539129150e+01 2.74 3.971603069e+01 3.971603069e+01 2.76 3.472351275e+01 3.472351275e+01 2.78 3.033004822e+01 3.033004822e+01 2.80 2.646254314e+01 2.646254314e+01 2.82 2.305708539e+01 2.305708539e+01 2.84 2.005773684e+01 2.005773684e+01 2.86 1.741552919e+01 1.741552919e+01 2.88 1.508755697e+01 1.508755697e+01 2.90 1.303611020e+01 1.303611020e+01 2.92 1.122816811e+01 1.122816811e+01 2.94 9.634749929e+00 9.634749929e+00 2.96 8.229857901e+00 8.229857901e+00 2.98 6.991465119e+00 6.991465119e+00 3.00 5.900209341e+00 5.900209341e+00 3.02 4.938949980e+00 4.938949980e+00 3.04 4.092442989e+00 4.092442989e+00 3.06 3.347290903e+00 3.347290903e+00 3.08 2.691717183e+00 2.691717183e+00 3.10 2.115495975e+00 2.115495975e+00 3.12 1.609501707e+00 1.609501707e+00 3.14 1.165451361e+00 1.165451361e+00 3.16 7.762863563e-01 7.762863563e-01 3.18 4.357281128e-01 4.357281128e-01 3.20 1.382489913e-01 1.382489913e-01 3.22 -1.210083090e-01 -1.210083090e-01 3.24 -3.463699052e-01 -3.463699052e-01 3.26 -5.416671748e-01 -5.416671748e-01 3.28 -7.102969375e-01 -7.102969375e-01 3.30 -8.552740679e-01 -8.552740679e-01 3.32 -9.792774552e-01 -9.792774552e-01 3.34 -1.084690125e+00 -1.084690125e+00 3.36 -1.173634256e+00 -1.173634256e+00 3.38 -1.248467620e+00 -1.248467620e+00 3.40 -1.310346245e+00 -1.310346245e+00 3.42 -1.360739360e+00 -1.360739360e+00 3.44 -1.401074935e+00 -1.401074935e+00 3.46 -1.432607448e+00 -1.432607448e+00 3.48 -1.456297258e+00 -1.456297258e+00 3.50 -1.473126963e+00 -1.473126963e+00 3.52 -1.483971562e+00 -1.483971562e+00 3.54 -1.489618826e+00 -1.489618826e+00 3.56 -1.490766415e+00 -1.490766415e+00 3.58 -1.488035525e+00 -1.488035525e+00 3.60 -1.481978563e+00 -1.481978563e+00 3.62 -1.473084925e+00 -1.473084925e+00 3.64 -1.461788353e+00 -1.461788353e+00 3.66 -1.448471850e+00 -1.448471850e+00 3.68 -1.433474912e+00 -1.433474912e+00 3.70 -1.417178736e+00 -1.417178736e+00 3.72 -1.399709982e+00 -1.399709982e+00 3.74 -1.381325473e+00 -1.381325473e+00 3.76 -1.362222138e+00 -1.362222138e+00 3.78 -1.342569402e+00 -1.342569402e+00 3.80 -1.322512106e+00 -1.322512106e+00 3.82 -1.302196510e+00 -1.302196510e+00 3.84 -1.281704362e+00 -1.281704362e+00 3.86 -1.261115412e+00 -1.261115412e+00 3.88 -1.240499558e+00 -1.240499558e+00 3.90 -1.219915828e+00 -1.219915828e+00 3.92 -1.199414587e+00 -1.199414587e+00 3.94 -1.179033433e+00 -1.179033433e+00 3.96 -1.158801480e+00 -1.158801480e+00 3.98 -1.138740707e+00 -1.138740707e+00 4.00 -1.118867092e+00 -1.118867092e+00 4.02 -1.099191610e+00 -1.099191610e+00 4.04 -1.079721113e+00 -1.079721113e+00 4.06 -1.060459092e+00 -1.060459092e+00 4.08 -1.041406327e+00 -1.041406327e+00 4.10 -1.022561455e+00 -1.022561455e+00 4.12 -1.003921438e+00 -1.003921438e+00 4.14 -9.854819619e-01 -9.854819619e-01 4.16 -9.672377646e-01 -9.672377646e-01 4.18 -9.491829101e-01 -9.491829101e-01 4.20 -9.313110073e-01 -9.313110073e-01 4.22 -9.137745573e-01 -9.137745573e-01 4.24 -8.964729613e-01 -8.964729613e-01 4.26 -8.792932375e-01 -8.792932375e-01 4.28 -8.622281775e-01 -8.622281775e-01 4.30 -8.452783354e-01 -8.452783354e-01 4.32 -8.284433087e-01 -8.284433087e-01 4.34 -8.117221736e-01 -8.117221736e-01 4.36 -7.951134102e-01 -7.951134102e-01 4.38 -7.786150969e-01 -7.786150969e-01 4.40 -7.622250610e-01 -7.622250610e-01 4.42 -7.459409966e-01 -7.459409966e-01 4.44 -7.297605723e-01 -7.297605723e-01 4.46 -7.136815267e-01 -7.136815267e-01 4.48 -6.977017563e-01 -6.977017563e-01 4.50 -6.818666183e-01 -6.818666183e-01 4.52 -6.661345931e-01 -6.661345931e-01 4.54 -6.504860200e-01 -6.504860200e-01 4.56 -6.349219295e-01 -6.349219295e-01 4.58 -6.194435723e-01 -6.194435723e-01 4.60 -6.040524851e-01 -6.040524851e-01 4.62 -5.887505486e-01 -5.887505486e-01 4.64 -5.735400361e-01 -5.735400361e-01 4.66 -5.584236526e-01 -5.584236526e-01 4.68 -5.434045656e-01 -5.434045656e-01 4.70 -5.284864264e-01 -5.284864264e-01 4.72 -5.136733818e-01 -5.136733818e-01 4.74 -4.989700776e-01 -4.989700776e-01 4.76 -4.843812436e-01 -4.843812436e-01 4.78 -4.699123017e-01 -4.699123017e-01 4.80 -4.555700652e-01 -4.555700652e-01 4.82 -4.413610307e-01 -4.413610307e-01 4.84 -4.272920908e-01 -4.272920908e-01 4.86 -4.133674741e-01 -4.133674741e-01 4.88 -3.995965670e-01 -3.995965670e-01 4.90 -3.859890085e-01 -3.859890085e-01 4.92 -3.725527470e-01 -3.725527470e-01 4.94 -3.592958817e-01 -3.592958817e-01 4.96 -3.462257685e-01 -3.462257685e-01 4.98 -3.333513506e-01 -3.333513506e-01 5.00 -3.206810538e-01 -3.206810538e-01 5.02 -3.082229588e-01 -3.082229588e-01 5.04 -2.959849939e-01 -2.959849939e-01 5.06 -2.839748774e-01 -2.839748774e-01 5.08 -2.722000613e-01 -2.722000613e-01 5.10 -2.606676787e-01 -2.606676787e-01 5.12 -2.493844943e-01 -2.493844943e-01 5.14 -2.383568590e-01 -2.383568590e-01 5.16 -2.275906687e-01 -2.275906687e-01 5.18 -2.170913271e-01 -2.170913271e-01 5.20 -2.068637140e-01 -2.068637140e-01 5.22 -1.969121576e-01 -1.969121576e-01 5.24 -1.872404120e-01 -1.872404120e-01 5.26 -1.778516392e-01 -1.778516392e-01 5.28 -1.687483961e-01 -1.687483961e-01 5.30 -1.599326260e-01 -1.599326260e-01 5.32 -1.514056545e-01 -1.514056545e-01 5.34 -1.431681894e-01 -1.431681894e-01 5.36 -1.352203251e-01 -1.352203251e-01 5.38 -1.275621993e-01 -1.275621993e-01 5.40 -1.201922468e-01 -1.201922468e-01 5.42 -1.131084411e-01 -1.131084411e-01 5.44 -1.063085535e-01 -1.063085535e-01 5.46 -9.978981135e-02 -9.978981135e-02 5.48 -9.354892038e-02 -9.354892038e-02 5.50 -8.758208927e-02 -8.758208927e-02 5.52 -8.188505622e-02 -8.188505622e-02 5.54 -7.645311690e-02 -7.645311690e-02 5.56 -7.128115372e-02 -7.128115372e-02 5.58 -6.636366614e-02 -6.636366614e-02 5.60 -6.169480181e-02 -6.169480181e-02 5.62 -5.726838829e-02 -5.726838829e-02 5.64 -5.307796522e-02 -5.307796522e-02 5.66 -4.911681670e-02 -4.911681670e-02 5.68 -4.537800365e-02 -4.537800365e-02 5.70 -4.185439612e-02 -4.185439612e-02 5.72 -3.853870521e-02 -3.853870521e-02 5.74 -3.542351462e-02 -3.542351462e-02 5.76 -3.250131153e-02 -3.250131153e-02 5.78 -2.976451674e-02 -2.976451674e-02 5.80 -2.720551402e-02 -2.720551402e-02 5.82 -2.481667830e-02 -2.481667830e-02 5.84 -2.259040291e-02 -2.259040291e-02 5.86 -2.051912546e-02 -2.051912546e-02 5.88 -1.859535245e-02 -1.859535245e-02 5.90 -1.681168247e-02 -1.681168247e-02 5.92 -1.516082786e-02 -1.516082786e-02 5.94 -1.363563484e-02 -1.363563484e-02 5.96 -1.229043922e-02 -1.229043922e-02 5.98 -1.107936437e-02 -1.107936437e-02 6.00 -9.960357377e-03 -9.960357377e-03