# 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 = Br2CsF # 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 3.758600074e+05 3.758600074e+05 1.40 3.132029821e+05 3.132029821e+05 1.42 2.616460639e+05 2.616460639e+05 1.44 2.191081894e+05 2.191081894e+05 1.46 1.839196264e+05 1.839196264e+05 1.48 1.547363634e+05 1.547363634e+05 1.50 1.304735238e+05 1.304735238e+05 1.52 1.102531880e+05 1.102531880e+05 1.54 9.336224050e+04 9.336224050e+04 1.56 7.922048629e+04 7.922048629e+04 1.58 6.735423599e+04 6.735423599e+04 1.60 5.737581076e+04 5.737581076e+04 1.62 4.896739590e+04 4.896739590e+04 1.64 4.186741517e+04 4.186741517e+04 1.66 3.586039341e+04 3.586039341e+04 1.68 3.076828722e+04 3.076828722e+04 1.70 2.644356208e+04 2.644356208e+04 1.72 2.276373632e+04 2.276373632e+04 1.74 1.962714816e+04 1.962714816e+04 1.76 1.694894420e+04 1.694894420e+04 1.78 1.465821154e+04 1.465821154e+04 1.80 1.269565363e+04 1.269565363e+04 1.82 1.101154908e+04 1.101154908e+04 1.84 9.564102783e+03 9.564102783e+03 1.86 8.318099986e+03 8.318099986e+03 1.88 7.243906341e+03 7.243906341e+03 1.90 6.316502099e+03 6.316502099e+03 1.92 5.514685551e+03 5.514685551e+03 1.94 4.820481014e+03 4.820481014e+03 1.96 4.218595920e+03 4.218595920e+03 1.98 3.696077949e+03 3.696077949e+03 2.00 3.241883703e+03 3.241883703e+03 2.02 2.846579770e+03 2.846579770e+03 2.04 2.502105342e+03 2.502105342e+03 2.06 2.201557455e+03 2.201557455e+03 2.08 1.939013577e+03 1.939013577e+03 2.10 1.709421493e+03 1.709421493e+03 2.12 1.508417557e+03 1.508417557e+03 2.14 1.332243768e+03 1.332243768e+03 2.16 1.177670390e+03 1.177670390e+03 2.18 1.041907382e+03 1.041907382e+03 2.20 9.225350467e+02 9.225350467e+02 2.22 8.174640156e+02 8.174640156e+02 2.24 7.249033920e+02 7.249033920e+02 2.26 6.432861126e+02 6.432861126e+02 2.28 5.712504342e+02 5.712504342e+02 2.30 5.076135137e+02 5.076135137e+02 2.32 4.513461577e+02 4.513461577e+02 2.34 4.015519922e+02 4.015519922e+02 2.36 3.574434478e+02 3.574434478e+02 2.38 3.183360273e+02 3.183360273e+02 2.40 2.836442504e+02 2.836442504e+02 2.42 2.528456815e+02 2.528456815e+02 2.44 2.254825665e+02 2.254825665e+02 2.46 2.011544089e+02 2.011544089e+02 2.48 1.795096354e+02 1.795096354e+02 2.50 1.602392324e+02 1.602392324e+02 2.52 1.430718539e+02 1.430718539e+02 2.54 1.277684679e+02 1.277684679e+02 2.56 1.141184703e+02 1.141184703e+02 2.58 1.019341875e+02 1.019341875e+02 2.60 9.105339387e+01 9.105339387e+01 2.62 8.133244207e+01 8.133244207e+01 2.64 7.264354563e+01 7.264354563e+01 2.66 6.487345502e+01 6.487345502e+01 2.68 5.792129234e+01 5.792129234e+01 2.70 5.169917796e+01 5.169917796e+01 2.72 4.612811032e+01 4.612811032e+01 2.74 4.113792180e+01 4.113792180e+01 2.76 3.666654201e+01 3.666654201e+01 2.78 3.265860290e+01 3.265860290e+01 2.80 2.906456704e+01 2.906456704e+01 2.82 2.584090398e+01 2.584090398e+01 2.84 2.294890461e+01 2.294890461e+01 2.86 2.035189938e+01 2.035189938e+01 2.88 1.802018061e+01 1.802018061e+01 2.90 1.592721380e+01 1.592721380e+01 2.92 1.404826353e+01 1.404826353e+01 2.94 1.236124714e+01 1.236124714e+01 2.96 1.084645252e+01 1.084645252e+01 2.98 9.486183134e+00 9.486183134e+00 3.00 8.264659919e+00 8.264659919e+00 3.02 7.167954679e+00 7.167954679e+00 3.04 6.183411958e+00 6.183411958e+00 3.06 5.299723342e+00 5.299723342e+00 3.08 4.506782508e+00 4.506782508e+00 3.10 3.795535686e+00 3.795535686e+00 3.12 3.157867076e+00 3.157867076e+00 3.14 2.586496925e+00 2.586496925e+00 3.16 2.074473269e+00 2.074473269e+00 3.18 1.616245228e+00 1.616245228e+00 3.20 1.206710407e+00 1.206710407e+00 3.22 8.411188384e-01 8.411188384e-01 3.24 5.151858327e-01 5.151858327e-01 3.26 2.241163818e-01 2.241163818e-01 3.28 -3.469974115e-02 -3.469974115e-02 3.30 -2.641748938e-01 -2.641748938e-01 3.32 -4.671729204e-01 -4.671729204e-01 3.34 -6.463059072e-01 -6.463059072e-01 3.36 -8.039216669e-01 -8.039216669e-01 3.38 -9.426099373e-01 -9.426099373e-01 3.40 -1.063767710e+00 -1.063767710e+00 3.42 -1.169102836e+00 -1.169102836e+00 3.44 -1.260279345e+00 -1.260279345e+00 3.46 -1.338782912e+00 -1.338782912e+00 3.48 -1.405798489e+00 -1.405798489e+00 3.50 -1.462526421e+00 -1.462526421e+00 3.52 -1.510052408e+00 -1.510052408e+00 3.54 -1.549357895e+00 -1.549357895e+00 3.56 -1.581329404e+00 -1.581329404e+00 3.58 -1.606766955e+00 -1.606766955e+00 3.60 -1.626391686e+00 -1.626391686e+00 3.62 -1.640852764e+00 -1.640852764e+00 3.64 -1.650733684e+00 -1.650733684e+00 3.66 -1.656558039e+00 -1.656558039e+00 3.68 -1.658867034e+00 -1.658867034e+00 3.70 -1.658140283e+00 -1.658140283e+00 3.72 -1.654577363e+00 -1.654577363e+00 3.74 -1.648518112e+00 -1.648518112e+00 3.76 -1.640264100e+00 -1.640264100e+00 3.78 -1.630082490e+00 -1.630082490e+00 3.80 -1.618209480e+00 -1.618209480e+00 3.82 -1.604853492e+00 -1.604853492e+00 3.84 -1.590225554e+00 -1.590225554e+00 3.86 -1.574455530e+00 -1.574455530e+00 3.88 -1.557864685e+00 -1.557864685e+00 3.90 -1.540413586e+00 -1.540413586e+00 3.92 -1.522165533e+00 -1.522165533e+00 3.94 -1.503220921e+00 -1.503220921e+00 3.96 -1.483667875e+00 -1.483667875e+00 3.98 -1.463583908e+00 -1.463583908e+00 4.00 -1.443037324e+00 -1.443037324e+00 4.02 -1.422088445e+00 -1.422088445e+00 4.04 -1.400790694e+00 -1.400790694e+00 4.06 -1.379191538e+00 -1.379191538e+00 4.08 -1.357363421e+00 -1.357363421e+00 4.10 -1.335311660e+00 -1.335311660e+00 4.12 -1.313068221e+00 -1.313068221e+00 4.14 -1.290664324e+00 -1.290664324e+00 4.16 -1.268128228e+00 -1.268128228e+00 4.18 -1.245485595e+00 -1.245485595e+00 4.20 -1.222759804e+00 -1.222759804e+00 4.22 -1.200131353e+00 -1.200131353e+00 4.24 -1.177475667e+00 -1.177475667e+00 4.26 -1.154756644e+00 -1.154756644e+00 4.28 -1.131997697e+00 -1.131997697e+00 4.30 -1.109219929e+00 -1.109219929e+00 4.32 -1.086442264e+00 -1.086442264e+00 4.34 -1.063682049e+00 -1.063682049e+00 4.36 -1.040954931e+00 -1.040954931e+00 4.38 -1.018275130e+00 -1.018275130e+00 4.40 -9.956556424e-01 -9.956556424e-01 4.42 -9.731084222e-01 -9.731084222e-01 4.44 -9.506445318e-01 -9.506445318e-01 4.46 -9.282742905e-01 -9.282742905e-01 4.48 -9.060074073e-01 -9.060074073e-01 4.50 -8.838531031e-01 -8.838531031e-01 4.52 -8.618552283e-01 -8.618552283e-01 4.54 -8.400011703e-01 -8.400011703e-01 4.56 -8.182768631e-01 -8.182768631e-01 4.58 -7.966917739e-01 -7.966917739e-01 4.60 -7.752551849e-01 -7.752551849e-01 4.62 -7.539762670e-01 -7.539762670e-01 4.64 -7.328641415e-01 -7.328641415e-01 4.66 -7.119274302e-01 -7.119274302e-01 4.68 -6.911717983e-01 -6.911717983e-01 4.70 -6.706111250e-01 -6.706111250e-01 4.72 -6.502546642e-01 -6.502546642e-01 4.74 -6.301117770e-01 -6.301117770e-01 4.76 -6.101914328e-01 -6.101914328e-01 4.78 -5.905029632e-01 -5.905029632e-01 4.80 -5.710569099e-01 -5.710569099e-01 4.82 -5.518629617e-01 -5.518629617e-01 4.84 -5.329308365e-01 -5.329308365e-01 4.86 -5.142702455e-01 -5.142702455e-01 4.88 -4.958908523e-01 -4.958908523e-01 4.90 -4.778022279e-01 -4.778022279e-01 4.92 -4.600138029e-01 -4.600138029e-01 4.94 -4.425348178e-01 -4.425348178e-01 4.96 -4.253742709e-01 -4.253742709e-01 4.98 -4.085408676e-01 -4.085408676e-01 5.00 -3.920429680e-01 -3.920429680e-01 5.02 -3.758885369e-01 -3.758885369e-01 5.04 -3.600850956e-01 -3.600850956e-01 5.06 -3.446396753e-01 -3.446396753e-01 5.08 -3.295600144e-01 -3.295600144e-01 5.10 -3.148673786e-01 -3.148673786e-01 5.12 -3.005479081e-01 -3.005479081e-01 5.14 -2.866065579e-01 -2.866065579e-01 5.16 -2.730475927e-01 -2.730475927e-01 5.18 -2.598745663e-01 -2.598745663e-01 5.20 -2.470903066e-01 -2.470903066e-01 5.22 -2.346969053e-01 -2.346969053e-01 5.24 -2.226957115e-01 -2.226957115e-01 5.26 -2.110873317e-01 -2.110873317e-01 5.28 -1.998716319e-01 -1.998716319e-01 5.30 -1.890477465e-01 -1.890477465e-01 5.32 -1.786140895e-01 -1.786140895e-01 5.34 -1.685683705e-01 -1.685683705e-01 5.36 -1.589076135e-01 -1.589076135e-01 5.38 -1.496281801e-01 -1.496281801e-01 5.40 -1.407257941e-01 -1.407257941e-01 5.42 -1.321955699e-01 -1.321955699e-01 5.44 -1.240320429e-01 -1.240320429e-01 5.46 -1.162292013e-01 -1.162292013e-01 5.48 -1.087805204e-01 -1.087805204e-01 5.50 -1.016789975e-01 -1.016789975e-01 5.52 -9.491725339e-02 -9.491725339e-02 5.54 -8.848747813e-02 -8.848747813e-02 5.56 -8.238132510e-02 -8.238132510e-02 5.58 -7.659025289e-02 -7.659025289e-02 5.60 -7.110542889e-02 -7.110542889e-02 5.62 -6.591776724e-02 -6.591776724e-02 5.64 -6.101796641e-02 -6.101796641e-02 5.66 -5.639654637e-02 -5.639654637e-02 5.68 -5.204388507e-02 -5.204388507e-02 5.70 -4.795025415e-02 -4.795025415e-02 5.72 -4.410585369e-02 -4.410585369e-02 5.74 -4.050084596e-02 -4.050084596e-02 5.76 -3.712538794e-02 -3.712538794e-02 5.78 -3.396966261e-02 -3.396966261e-02 5.80 -3.102390879e-02 -3.102390879e-02 5.82 -2.827844959e-02 -2.827844959e-02 5.84 -2.572371926e-02 -2.572371926e-02 5.86 -2.335028843e-02 -2.335028843e-02 5.88 -2.114888764e-02 -2.114888764e-02 5.90 -1.911042914e-02 -1.911042914e-02 5.92 -1.722602689e-02 -1.722602689e-02 5.94 -1.548701475e-02 -1.548701475e-02 5.96 -1.393589117e-02 -1.393589117e-02 5.98 -1.253088570e-02 -1.253088570e-02 6.00 -1.123587044e-02 -1.123587044e-02