# 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 = Br2IdRb # 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 nan nan 1.40 1.757450402e+06 1.757450402e+06 1.42 1.420775084e+06 1.420775084e+06 1.44 1.151930415e+06 1.151930415e+06 1.46 9.365895811e+05 9.365895811e+05 1.48 7.635885724e+05 7.635885724e+05 1.50 6.241984689e+05 6.241984689e+05 1.52 5.115722395e+05 5.115722395e+05 1.54 4.203205628e+05 4.203205628e+05 1.56 3.461894003e+05 3.461894003e+05 1.58 2.858101199e+05 2.858101199e+05 1.60 2.365070467e+05 2.365070467e+05 1.62 1.961491984e+05 1.961491984e+05 1.64 1.630343591e+05 1.630343591e+05 1.66 1.357989818e+05 1.357989818e+05 1.68 1.133481714e+05 1.133481714e+05 1.70 9.480040039e+04 9.480040039e+04 1.72 7.944394149e+04 7.944394149e+04 1.74 6.670289030e+04 6.670289030e+04 1.76 5.611004164e+04 5.611004164e+04 1.78 4.728564951e+04 4.728564951e+04 1.80 3.992002102e+04 3.992002102e+04 1.82 3.376024871e+04 3.376024871e+04 1.84 2.859932136e+04 2.859932136e+04 1.86 2.426742678e+04 2.426742678e+04 1.88 2.062501156e+04 2.062501156e+04 1.90 1.755697328e+04 1.755697328e+04 1.92 1.496834228e+04 1.496834228e+04 1.94 1.278060026e+04 1.278060026e+04 1.96 1.092867842e+04 1.092867842e+04 1.98 9.358583888e+03 9.358583888e+03 2.00 8.025356707e+03 8.025356707e+03 2.02 6.891548605e+03 6.891548605e+03 2.04 5.925912223e+03 5.925912223e+03 2.06 5.102318028e+03 5.102318028e+03 2.08 4.398881985e+03 4.398881985e+03 2.10 3.797280251e+03 3.797280251e+03 2.12 3.282066177e+03 3.282066177e+03 2.14 2.840227669e+03 2.840227669e+03 2.16 2.460823827e+03 2.460823827e+03 2.18 2.134618732e+03 2.134618732e+03 2.20 1.853804230e+03 1.853804230e+03 2.22 1.611769803e+03 1.611769803e+03 2.24 1.402910461e+03 1.402910461e+03 2.26 1.222474415e+03 1.222474415e+03 2.28 1.066414608e+03 1.066414608e+03 2.30 9.312767447e+02 9.312767447e+02 2.32 8.141254369e+02 8.141254369e+02 2.34 7.124556815e+02 7.124556815e+02 2.36 6.241257645e+02 6.241257645e+02 2.38 5.473032242e+02 5.473032242e+02 2.40 4.804227731e+02 4.804227731e+02 2.42 4.221339444e+02 4.221339444e+02 2.44 3.712805977e+02 3.712805977e+02 2.46 3.268714731e+02 3.268714731e+02 2.48 2.880519449e+02 2.880519449e+02 2.50 2.540828044e+02 2.540828044e+02 2.52 2.243288678e+02 2.243288678e+02 2.54 1.982418919e+02 1.982418919e+02 2.56 1.753480865e+02 1.753480865e+02 2.58 1.552375876e+02 1.552375876e+02 2.60 1.375568109e+02 1.375568109e+02 2.62 1.219967998e+02 1.219967998e+02 2.64 1.082903552e+02 1.082903552e+02 2.66 9.620578474e+01 9.620578474e+01 2.68 8.554088062e+01 8.554088062e+01 2.70 7.612110258e+01 7.612110258e+01 2.72 6.779423115e+01 6.779423115e+01 2.74 6.042974711e+01 6.042974711e+01 2.76 5.390759379e+01 5.390759379e+01 2.78 4.812638237e+01 4.812638237e+01 2.80 4.299753193e+01 4.299753193e+01 2.82 3.844354160e+01 3.844354160e+01 2.84 3.439593629e+01 3.439593629e+01 2.86 3.079622422e+01 3.079622422e+01 2.88 2.759320671e+01 2.759320671e+01 2.90 2.473955784e+01 2.473955784e+01 2.92 2.219502338e+01 2.219502338e+01 2.94 1.992419998e+01 1.992419998e+01 2.96 1.789592166e+01 1.789592166e+01 2.98 1.608267812e+01 1.608267812e+01 3.00 1.446023166e+01 1.446023166e+01 3.02 1.300736141e+01 1.300736141e+01 3.04 1.170515413e+01 1.170515413e+01 3.06 1.053690678e+01 1.053690678e+01 3.08 9.487861658e+00 9.487861658e+00 3.10 8.545246363e+00 8.545246363e+00 3.12 7.697692876e+00 7.697692876e+00 3.14 6.934298958e+00 6.934298958e+00 3.16 6.246055033e+00 6.246055033e+00 3.18 5.624860053e+00 5.624860053e+00 3.20 5.063577520e+00 5.063577520e+00 3.22 4.555988467e+00 4.555988467e+00 3.24 4.096477479e+00 4.096477479e+00 3.26 3.680060629e+00 3.680060629e+00 3.28 3.302313000e+00 3.302313000e+00 3.30 2.959304406e+00 2.959304406e+00 3.32 2.647542330e+00 2.647542330e+00 3.34 2.363921210e+00 2.363921210e+00 3.36 2.105677379e+00 2.105677379e+00 3.38 1.870354385e+00 1.870354385e+00 3.40 1.655750416e+00 1.655750416e+00 3.42 1.459904770e+00 1.459904770e+00 3.44 1.281004599e+00 1.281004599e+00 3.46 1.117446349e+00 1.117446349e+00 3.48 9.679506569e-01 9.679506569e-01 3.50 8.312409825e-01 8.312409825e-01 3.52 7.061700762e-01 7.061700762e-01 3.54 5.916924985e-01 5.916924985e-01 3.56 4.868669284e-01 4.868669284e-01 3.58 3.908413048e-01 3.908413048e-01 3.60 3.028412518e-01 3.028412518e-01 3.62 2.221628293e-01 2.221628293e-01 3.64 1.481643286e-01 1.481643286e-01 3.66 8.026063765e-02 8.026063765e-02 3.68 1.791791271e-02 1.791791271e-02 3.70 -3.926568309e-02 -3.926568309e-02 3.72 -9.215610759e-02 -9.215610759e-02 3.74 -1.408849284e-01 -1.408849284e-01 3.76 -1.856707392e-01 -1.856707392e-01 3.78 -2.268692072e-01 -2.268692072e-01 3.80 -2.648018267e-01 -2.648018267e-01 3.82 -2.997587189e-01 -2.997587189e-01 3.84 -3.319771012e-01 -3.319771012e-01 3.86 -3.616594391e-01 -3.616594391e-01 3.88 -3.890863074e-01 -3.890863074e-01 3.90 -4.144422944e-01 -4.144422944e-01 3.92 -4.378971079e-01 -4.378971079e-01 3.94 -4.595995603e-01 -4.595995603e-01 3.96 -4.796819262e-01 -4.796819262e-01 3.98 -4.982615953e-01 -4.982615953e-01 4.00 -5.154425621e-01 -5.154425621e-01 4.02 -5.313168232e-01 -5.313168232e-01 4.04 -5.459656846e-01 -5.459656846e-01 4.06 -5.594609826e-01 -5.594609826e-01 4.08 -5.718662183e-01 -5.718662183e-01 4.10 -5.832376083e-01 -5.832376083e-01 4.12 -5.936250513e-01 -5.936250513e-01 4.14 -6.030730025e-01 -6.030730025e-01 4.16 -6.116172157e-01 -6.116172157e-01 4.18 -6.192983659e-01 -6.192983659e-01 4.20 -6.261490529e-01 -6.261490529e-01 4.22 -6.323583429e-01 -6.323583429e-01 4.24 -6.378098552e-01 -6.378098552e-01 4.26 -6.424755541e-01 -6.424755541e-01 4.28 -6.463869939e-01 -6.463869939e-01 4.30 -6.495736644e-01 -6.495736644e-01 4.32 -6.520633769e-01 -6.520633769e-01 4.34 -6.538825951e-01 -6.538825951e-01 4.36 -6.550567149e-01 -6.550567149e-01 4.38 -6.556102975e-01 -6.556102975e-01 4.40 -6.555672601e-01 -6.555672601e-01 4.42 -6.549510303e-01 -6.549510303e-01 4.44 -6.537846665e-01 -6.537846665e-01 4.46 -6.520909514e-01 -6.520909514e-01 4.48 -6.498924602e-01 -6.498924602e-01 4.50 -6.473455398e-01 -6.473455398e-01 4.52 -6.443576695e-01 -6.443576695e-01 4.54 -6.408989465e-01 -6.408989465e-01 4.56 -6.369970361e-01 -6.369970361e-01 4.58 -6.326786853e-01 -6.326786853e-01 4.60 -6.279698004e-01 -6.279698004e-01 4.62 -6.228955132e-01 -6.228955132e-01 4.64 -6.174802354e-01 -6.174802354e-01 4.66 -6.117477011e-01 -6.117477011e-01 4.68 -6.057209990e-01 -6.057209990e-01 4.70 -5.994225936e-01 -5.994225936e-01 4.72 -5.928743361e-01 -5.928743361e-01 4.74 -5.860974666e-01 -5.860974666e-01 4.76 -5.791121971e-01 -5.791121971e-01 4.78 -5.719383197e-01 -5.719383197e-01 4.80 -5.645959060e-01 -5.645959060e-01 4.82 -5.571036007e-01 -5.571036007e-01 4.84 -5.494793397e-01 -5.494793397e-01 4.86 -5.417324585e-01 -5.417324585e-01 4.88 -5.338840302e-01 -5.338840302e-01 4.90 -5.259543953e-01 -5.259543953e-01 4.92 -5.179581413e-01 -5.179581413e-01 4.94 -5.099089832e-01 -5.099089832e-01 4.96 -5.018169109e-01 -5.018169109e-01 4.98 -4.936946173e-01 -4.936946173e-01 5.00 -4.855556188e-01 -4.855556188e-01 5.02 -4.774098097e-01 -4.774098097e-01 5.04 -4.692661036e-01 -4.692661036e-01 5.06 -4.611324304e-01 -4.611324304e-01 5.08 -4.530157406e-01 -4.530157406e-01 5.10 -4.449220180e-01 -4.449220180e-01 5.12 -4.368563006e-01 -4.368563006e-01 5.14 -4.288227105e-01 -4.288227105e-01 5.16 -4.208244914e-01 -4.208244914e-01 5.18 -4.128640546e-01 -4.128640546e-01 5.20 -4.049430318e-01 -4.049430318e-01 5.22 -3.970623361e-01 -3.970623361e-01 5.24 -3.892222281e-01 -3.892222281e-01 5.26 -3.814223880e-01 -3.814223880e-01 5.28 -3.736619926e-01 -3.736619926e-01 5.30 -3.659397952e-01 -3.659397952e-01 5.32 -3.582542085e-01 -3.582542085e-01 5.34 -3.506033891e-01 -3.506033891e-01 5.36 -3.429853226e-01 -3.429853226e-01 5.38 -3.353979071e-01 -3.353979071e-01 5.40 -3.278390363e-01 -3.278390363e-01 5.42 -3.203066790e-01 -3.203066790e-01 5.44 -3.127989550e-01 -3.127989550e-01 5.46 -3.053142065e-01 -3.053142065e-01 5.48 -2.978510641e-01 -2.978510641e-01 5.50 -2.904118290e-01 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