# 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 = BrCl2Rb # 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 2.332976399e+06 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 9.365820495e+05 9.365820495e+05 1.40 7.516384942e+05 7.516384942e+05 1.42 6.050767210e+05 6.050767210e+05 1.44 4.885522807e+05 4.885522807e+05 1.46 3.956158204e+05 3.956158204e+05 1.48 3.212641499e+05 3.212641499e+05 1.50 2.616031906e+05 2.616031906e+05 1.52 2.135909470e+05 2.135909470e+05 1.54 1.748433728e+05 1.748433728e+05 1.56 1.434868779e+05 1.434868779e+05 1.58 1.180434342e+05 1.180434342e+05 1.60 9.734401745e+04 9.734401745e+04 1.62 8.046138955e+04 8.046138955e+04 1.64 6.665765605e+04 6.665765605e+04 1.66 5.534400627e+04 5.534400627e+04 1.68 4.604944632e+04 4.604944632e+04 1.70 3.839621366e+04 3.839621366e+04 1.72 3.208034954e+04 3.208034954e+04 1.74 2.685675568e+04 2.685675568e+04 1.76 2.252737682e+04 2.252737682e+04 1.78 1.893172940e+04 1.893172940e+04 1.80 1.593940275e+04 1.593940275e+04 1.82 1.344419987e+04 1.344419987e+04 1.84 1.135952278e+04 1.135952278e+04 1.86 9.614574816e+03 9.614574816e+03 1.88 8.151296843e+03 8.151296843e+03 1.90 6.922028611e+03 6.922028611e+03 1.92 5.887518427e+03 5.887518427e+03 1.94 5.015422550e+03 5.015422550e+03 1.96 4.279033526e+03 4.279033526e+03 1.98 3.656210504e+03 3.656210504e+03 2.00 3.128585416e+03 3.128585416e+03 2.02 2.680940668e+03 2.680940668e+03 2.04 2.300545461e+03 2.300545461e+03 2.06 1.976810129e+03 1.976810129e+03 2.08 1.700892594e+03 1.700892594e+03 2.10 1.465392862e+03 1.465392862e+03 2.12 1.264108240e+03 1.264108240e+03 2.14 1.091831782e+03 1.091831782e+03 2.16 9.441892110e+02 9.441892110e+02 2.18 8.174949913e+02 8.174949913e+02 2.20 7.086276108e+02 7.086276108e+02 2.22 6.149592854e+02 6.149592854e+02 2.24 5.342704633e+02 5.342704633e+02 2.26 4.646751981e+02 4.646751981e+02 2.28 4.045734337e+02 4.045734337e+02 2.30 3.526083019e+02 3.526083019e+02 2.32 3.076252296e+02 3.076252296e+02 2.34 2.686393967e+02 2.686393967e+02 2.36 2.348167090e+02 2.348167090e+02 2.38 2.054386195e+02 2.054386195e+02 2.40 1.798919064e+02 1.798919064e+02 2.42 1.576525837e+02 1.576525837e+02 2.44 1.382745782e+02 1.382745782e+02 2.46 1.213697092e+02 1.213697092e+02 2.48 1.066067184e+02 1.066067184e+02 2.50 9.370125353e+01 9.370125353e+01 2.52 8.240843574e+01 8.240843574e+01 2.54 7.251728860e+01 7.251728860e+01 2.56 6.384459801e+01 6.384459801e+01 2.58 5.623451355e+01 5.623451355e+01 2.60 4.955116501e+01 4.955116501e+01 2.62 4.367977779e+01 4.367977779e+01 2.64 3.851452970e+01 3.851452970e+01 2.66 3.396690818e+01 3.396690818e+01 2.68 2.995950813e+01 2.995950813e+01 2.70 2.642793115e+01 2.642793115e+01 2.72 2.331191361e+01 2.331191361e+01 2.74 2.056071773e+01 2.056071773e+01 2.76 1.813010042e+01 1.813010042e+01 2.78 1.598133251e+01 1.598133251e+01 2.80 1.408055840e+01 1.408055840e+01 2.82 1.239813620e+01 1.239813620e+01 2.84 1.090807798e+01 1.090807798e+01 2.86 9.587317882e+00 9.587317882e+00 2.88 8.416157489e+00 8.416157489e+00 2.90 7.376986593e+00 7.376986593e+00 2.92 6.454305480e+00 6.454305480e+00 2.94 5.634534762e+00 5.634534762e+00 2.96 4.905633005e+00 4.905633005e+00 2.98 4.257570047e+00 4.257570047e+00 3.00 3.680233360e+00 3.680233360e+00 3.02 3.165728566e+00 3.165728566e+00 3.04 2.706890329e+00 2.706890329e+00 3.06 2.297463925e+00 2.297463925e+00 3.08 1.931871097e+00 1.931871097e+00 3.10 1.605258068e+00 1.605258068e+00 3.12 1.313363733e+00 1.313363733e+00 3.14 1.052445839e+00 1.052445839e+00 3.16 8.192157420e-01 8.192157420e-01 3.18 6.107609296e-01 6.107609296e-01 3.20 4.245323640e-01 4.245323640e-01 3.22 2.583074931e-01 2.583074931e-01 3.24 1.100889426e-01 1.100889426e-01 3.26 -2.189892627e-02 -2.189892627e-02 3.28 -1.392366720e-01 -1.392366720e-01 3.30 -2.436835986e-01 -2.436835986e-01 3.32 -3.361829611e-01 -3.361829611e-01 3.34 -4.178086265e-01 -4.178086265e-01 3.36 -4.896373967e-01 -4.896373967e-01 3.38 -5.526486047e-01 -5.526486047e-01 3.40 -6.077431092e-01 -6.077431092e-01 3.42 -6.557447026e-01 -6.557447026e-01 3.44 -6.974103567e-01 -6.974103567e-01 3.46 -7.334355331e-01 -7.334355331e-01 3.48 -7.644591617e-01 -7.644591617e-01 3.50 -7.910754066e-01 -7.910754066e-01 3.52 -8.142955877e-01 -8.142955877e-01 3.54 -8.342423938e-01 -8.342423938e-01 3.56 -8.510399908e-01 -8.510399908e-01 3.58 -8.651597058e-01 -8.651597058e-01 3.60 -8.769458606e-01 -8.769458606e-01 3.62 -8.866786544e-01 -8.866786544e-01 3.64 -8.947671059e-01 -8.947671059e-01 3.66 -9.014612675e-01 -9.014612675e-01 3.68 -9.069749084e-01 -9.069749084e-01 3.70 -9.114886917e-01 -9.114886917e-01 3.72 -9.151534000e-01 -9.151534000e-01 3.74 -9.180931638e-01 -9.180931638e-01 3.76 -9.204086431e-01 -9.204086431e-01 3.78 -9.221787975e-01 -9.221787975e-01 3.80 -9.234666343e-01 -9.234666343e-01 3.82 -9.243219127e-01 -9.243219127e-01 3.84 -9.247805772e-01 -9.247805772e-01 3.86 -9.248687456e-01 -9.248687456e-01 3.88 -9.246047530e-01 -9.246047530e-01 3.90 -9.240009336e-01 -9.240009336e-01 3.92 -9.230651411e-01 -9.230651411e-01 3.94 -9.218020172e-01 -9.218020172e-01 3.96 -9.202140242e-01 -9.202140242e-01 3.98 -9.183022609e-01 -9.183022609e-01 4.00 -9.160656613e-01 -9.160656613e-01 4.02 -9.135012063e-01 -9.135012063e-01 4.04 -9.110757652e-01 -9.110757652e-01 4.06 -9.082886627e-01 -9.082886627e-01 4.08 -9.050818833e-01 -9.050818833e-01 4.10 -9.014748375e-01 -9.014748375e-01 4.12 -8.974843921e-01 -8.974843921e-01 4.14 -8.931251644e-01 -8.931251644e-01 4.16 -8.884097889e-01 -8.884097889e-01 4.18 -8.833491592e-01 -8.833491592e-01 4.20 -8.779526492e-01 -8.779526492e-01 4.22 -8.723078851e-01 -8.723078851e-01 4.24 -8.663497273e-01 -8.663497273e-01 4.26 -8.600571271e-01 -8.600571271e-01 4.28 -8.534387331e-01 -8.534387331e-01 4.30 -8.465020697e-01 -8.465020697e-01 4.32 -8.392537574e-01 -8.392537574e-01 4.34 -8.316997263e-01 -8.316997263e-01 4.36 -8.238454210e-01 -8.238454210e-01 4.38 -8.156959985e-01 -8.156959985e-01 4.40 -8.072565172e-01 -8.072565172e-01 4.42 -7.985321172e-01 -7.985321172e-01 4.44 -7.895281897e-01 -7.895281897e-01 4.46 -7.802505350e-01 -7.802505350e-01 4.48 -7.707055074e-01 -7.707055074e-01 4.50 -7.609473708e-01 -7.609473708e-01 4.52 -7.509440038e-01 -7.509440038e-01 4.54 -7.406856687e-01 -7.406856687e-01 4.56 -7.301838638e-01 -7.301838638e-01 4.58 -7.194508586e-01 -7.194508586e-01 4.60 -7.084997504e-01 -7.084997504e-01 4.62 -6.973443752e-01 -6.973443752e-01 4.64 -6.859972837e-01 -6.859972837e-01 4.66 -6.744652216e-01 -6.744652216e-01 4.68 -6.627775040e-01 -6.627775040e-01 4.70 -6.509514311e-01 -6.509514311e-01 4.72 -6.390046582e-01 -6.390046582e-01 4.74 -6.269553696e-01 -6.269553696e-01 4.76 -6.148218284e-01 -6.148218284e-01 4.78 -6.026227041e-01 -6.026227041e-01 4.80 -5.903774567e-01 -5.903774567e-01 4.82 -5.781048766e-01 -5.781048766e-01 4.84 -5.658234818e-01 -5.658234818e-01 4.86 -5.535513402e-01 -5.535513402e-01 4.88 -5.413058955e-01 -5.413058955e-01 4.90 -5.291038011e-01 -5.291038011e-01 4.92 -5.169607655e-01 -5.169607655e-01 4.94 -5.048914125e-01 -5.048914125e-01 4.96 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