# 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 = K2LiNa # 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 5.956600657e+02 5.956600657e+02 1.26 5.604924491e+02 5.604924491e+02 1.28 5.276579342e+02 5.276579342e+02 1.30 4.969741046e+02 4.969741046e+02 1.32 4.682758306e+02 4.682758306e+02 1.34 4.414145637e+02 4.414145637e+02 1.36 4.162566118e+02 4.162566118e+02 1.38 3.926783528e+02 3.926783528e+02 1.40 3.705671012e+02 3.705671012e+02 1.42 3.498181651e+02 3.498181651e+02 1.44 3.303383184e+02 3.303383184e+02 1.46 3.120393030e+02 3.120393030e+02 1.48 2.948414124e+02 2.948414124e+02 1.50 2.786675777e+02 2.786675777e+02 1.52 2.634518408e+02 2.634518408e+02 1.54 2.491296765e+02 2.491296765e+02 1.56 2.356434572e+02 2.356434572e+02 1.58 2.229379890e+02 2.229379890e+02 1.60 2.109610689e+02 2.109610689e+02 1.62 1.996659015e+02 1.996659015e+02 1.64 1.890082827e+02 1.890082827e+02 1.66 1.789467664e+02 1.789467664e+02 1.68 1.694459841e+02 1.694459841e+02 1.70 1.604709109e+02 1.604709109e+02 1.72 1.519889456e+02 1.519889456e+02 1.74 1.439700915e+02 1.439700915e+02 1.76 1.363866654e+02 1.363866654e+02 1.78 1.292128861e+02 1.292128861e+02 1.80 1.224245979e+02 1.224245979e+02 1.82 1.159994684e+02 1.159994684e+02 1.84 1.099172798e+02 1.099172798e+02 1.86 1.041581441e+02 1.041581441e+02 1.88 9.870434791e+01 9.870434791e+01 1.90 9.353882733e+01 9.353882733e+01 1.92 8.864526747e+01 8.864526747e+01 1.94 8.400753707e+01 8.400753707e+01 1.96 7.961279671e+01 7.961279671e+01 1.98 7.544765286e+01 7.544765286e+01 2.00 7.149860585e+01 7.149860585e+01 2.02 6.775478939e+01 6.775478939e+01 2.04 6.420459541e+01 6.420459541e+01 2.06 6.083705126e+01 6.083705126e+01 2.08 5.764254071e+01 5.764254071e+01 2.10 5.461145242e+01 5.461145242e+01 2.12 5.173475622e+01 5.173475622e+01 2.14 4.900394526e+01 4.900394526e+01 2.16 4.641078386e+01 4.641078386e+01 2.18 4.394802428e+01 4.394802428e+01 2.20 4.160832947e+01 4.160832947e+01 2.22 3.938579454e+01 3.938579454e+01 2.24 3.727434135e+01 3.727434135e+01 2.26 3.526794142e+01 3.526794142e+01 2.28 3.336122288e+01 3.336122288e+01 2.30 3.154936585e+01 3.154936585e+01 2.32 2.982780120e+01 2.982780120e+01 2.34 2.819213892e+01 2.819213892e+01 2.36 2.663822815e+01 2.663822815e+01 2.38 2.516217887e+01 2.516217887e+01 2.40 2.376033379e+01 2.376033379e+01 2.42 2.242924241e+01 2.242924241e+01 2.44 2.116522913e+01 2.116522913e+01 2.46 1.996566915e+01 1.996566915e+01 2.48 1.882763732e+01 1.882763732e+01 2.50 1.774812763e+01 1.774812763e+01 2.52 1.672437218e+01 1.672437218e+01 2.54 1.575401842e+01 1.575401842e+01 2.56 1.483450316e+01 1.483450316e+01 2.58 1.396336046e+01 1.396336046e+01 2.60 1.313821457e+01 1.313821457e+01 2.62 1.235638612e+01 1.235638612e+01 2.64 1.161605165e+01 1.161605165e+01 2.66 1.091520297e+01 1.091520297e+01 2.68 1.025175857e+01 1.025175857e+01 2.70 9.623447428e+00 9.623447428e+00 2.72 9.028637912e+00 9.028637912e+00 2.74 8.465395747e+00 8.465395747e+00 2.76 7.931998503e+00 7.931998503e+00 2.78 7.426967012e+00 7.426967012e+00 2.80 6.948670663e+00 6.948670663e+00 2.82 6.495544294e+00 6.495544294e+00 2.84 6.066182730e+00 6.066182730e+00 2.86 5.659218687e+00 5.659218687e+00 2.88 5.273368137e+00 5.273368137e+00 2.90 4.907427950e+00 4.907427950e+00 2.92 4.560273283e+00 4.560273283e+00 2.94 4.230854707e+00 4.230854707e+00 2.96 3.918195063e+00 3.918195063e+00 2.98 3.621386041e+00 3.621386041e+00 3.00 3.339584530e+00 3.339584530e+00 3.02 3.072008737e+00 3.072008737e+00 3.04 2.817934151e+00 2.817934151e+00 3.06 2.576660446e+00 2.576660446e+00 3.08 2.347553851e+00 2.347553851e+00 3.10 2.130096088e+00 2.130096088e+00 3.12 1.923745569e+00 1.923745569e+00 3.14 1.727917494e+00 1.727917494e+00 3.16 1.542197947e+00 1.542197947e+00 3.18 1.366194374e+00 1.366194374e+00 3.20 1.199486301e+00 1.199486301e+00 3.22 1.041676878e+00 1.041676878e+00 3.24 8.923898995e-01 8.923898995e-01 3.26 7.512671631e-01 7.512671631e-01 3.28 6.179661837e-01 6.179661837e-01 3.30 4.921582461e-01 4.921582461e-01 3.32 3.735267879e-01 3.735267879e-01 3.34 2.617660912e-01 2.617660912e-01 3.36 1.565802579e-01 1.565802579e-01 3.38 5.768243873e-02 5.768243873e-02 3.40 -3.520571443e-02 -3.520571443e-02 3.42 -1.223537682e-01 -1.223537682e-01 3.44 -2.043615765e-01 -2.043615765e-01 3.46 -2.810789680e-01 -2.810789680e-01 3.48 -3.527552430e-01 -3.527552430e-01 3.50 -4.196411310e-01 -4.196411310e-01 3.52 -4.819773358e-01 -4.819773358e-01 3.54 -5.402296002e-01 -5.402296002e-01 3.56 -5.944546598e-01 -5.944546598e-01 3.58 -6.447195236e-01 -6.447195236e-01 3.60 -6.912397454e-01 -6.912397454e-01 3.62 -7.342191630e-01 -7.342191630e-01 3.64 -7.738503416e-01 -7.738503416e-01 3.66 -8.103150236e-01 -8.103150236e-01 3.68 -8.437845848e-01 -8.437845848e-01 3.70 -8.744204992e-01 -8.744204992e-01 3.72 -9.024554001e-01 -9.024554001e-01 3.74 -9.279556565e-01 -9.279556565e-01 3.76 -9.510349442e-01 -9.510349442e-01 3.78 -9.718225839e-01 -9.718225839e-01 3.80 -9.904400214e-01 -9.904400214e-01 3.82 -1.007001342e+00 -1.007001342e+00 3.84 -1.021613774e+00 -1.021613774e+00 3.86 -1.034378179e+00 -1.034378179e+00 3.88 -1.045389524e+00 -1.045389524e+00 3.90 -1.054737334e+00 -1.054737334e+00 3.92 -1.062506120e+00 -1.062506120e+00 3.94 -1.068775780e+00 -1.068775780e+00 3.96 -1.073633299e+00 -1.073633299e+00 3.98 -1.077185582e+00 -1.077185582e+00 4.00 -1.079442847e+00 -1.079442847e+00 4.02 -1.080471837e+00 -1.080471837e+00 4.04 -1.080336030e+00 -1.080336030e+00 4.06 -1.079095899e+00 -1.079095899e+00 4.08 -1.076809138e+00 -1.076809138e+00 4.10 -1.073530865e+00 -1.073530865e+00 4.12 -1.069313802e+00 -1.069313802e+00 4.14 -1.064208425e+00 -1.064208425e+00 4.16 -1.058263102e+00 -1.058263102e+00 4.18 -1.051524205e+00 -1.051524205e+00 4.20 -1.044036212e+00 -1.044036212e+00 4.22 -1.035841788e+00 -1.035841788e+00 4.24 -1.026981865e+00 -1.026981865e+00 4.26 -1.017495709e+00 -1.017495709e+00 4.28 -1.007420971e+00 -1.007420971e+00 4.30 -9.967937516e-01 -9.967937516e-01 4.32 -9.856621246e-01 -9.856621246e-01 4.34 -9.741431951e-01 -9.741431951e-01 4.36 -9.621491707e-01 -9.621491707e-01 4.38 -9.497139073e-01 -9.497139073e-01 4.40 -9.368694918e-01 -9.368694918e-01 4.42 -9.236463399e-01 -9.236463399e-01 4.44 -9.100732969e-01 -9.100732969e-01 4.46 -8.961777362e-01 -8.961777362e-01 4.48 -8.819856576e-01 -8.819856576e-01 4.50 -8.675217832e-01 -8.675217832e-01 4.52 -8.528096514e-01 -8.528096514e-01 4.54 -8.378717093e-01 -8.378717093e-01 4.56 -8.227294010e-01 -8.227294010e-01 4.58 -8.074032544e-01 -8.074032544e-01 4.60 -7.919129632e-01 -7.919129632e-01 4.62 -7.762774660e-01 -7.762774660e-01 4.64 -7.605150204e-01 -7.605150204e-01 4.66 -7.446432733e-01 -7.446432733e-01 4.68 -7.286793260e-01 -7.286793260e-01 4.70 -7.126397937e-01 -7.126397937e-01 4.72 -6.965408607e-01 -6.965408607e-01 4.74 -6.803983291e-01 -6.803983291e-01 4.76 -6.642276622e-01 -6.642276622e-01 4.78 -6.480440222e-01 -6.480440222e-01 4.80 -6.318623019e-01 -6.318623019e-01 4.82 -6.156971510e-01 -6.156971510e-01 4.84 -5.995629958e-01 -5.995629958e-01 4.86 -5.834740546e-01 -5.834740546e-01 4.88 -5.674443467e-01 -5.674443467e-01 4.90 -5.514876965e-01 -5.514876965e-01 4.92 -5.356177331e-01 -5.356177331e-01 4.94 -5.198478848e-01 -5.198478848e-01 4.96 -5.041913698e-01 -5.041913698e-01 4.98 -4.886611828e-01 -4.886611828e-01 5.00 -4.732700783e-01 -4.732700783e-01 5.02 -4.580305509e-01 -4.580305509e-01 5.04 -4.429548132e-01 -4.429548132e-01 5.06 -4.280547714e-01 -4.280547714e-01 5.08 -4.133419994e-01 -4.133419994e-01 5.10 -3.988277118e-01 -3.988277118e-01 5.12 -3.845227361e-01 -3.845227361e-01 5.14 -3.704374847e-01 -3.704374847e-01 5.16 -3.565819272e-01 -3.565819272e-01 5.18 -3.429655626e-01 -3.429655626e-01 5.20 -3.295973935e-01 -3.295973935e-01 5.22 -3.164859005e-01 -3.164859005e-01 5.24 -3.036390191e-01 -3.036390191e-01 5.26 -2.910641179e-01 -2.910641179e-01 5.28 -2.787679789e-01 -2.787679789e-01 5.30 -2.667567809e-01 -2.667567809e-01 5.32 -2.550360841e-01 -2.550360841e-01 5.34 -2.436108192e-01 -2.436108192e-01 5.36 -2.324852773e-01 -2.324852773e-01 5.38 -2.216631043e-01 -2.216631043e-01 5.40 -2.111472972e-01 -2.111472972e-01 5.42 -2.009491979e-01 -2.009491979e-01 5.44 -1.911073649e-01 -1.911073649e-01 5.46 -1.815692128e-01 -1.815692128e-01 5.48 -1.723360381e-01 -1.723360381e-01 5.50 -1.634084357e-01 -1.634084357e-01 5.52 -1.547863156e-01 -1.547863156e-01 5.54 -1.464689246e-01 -1.464689246e-01 5.56 -1.384548700e-01 -1.384548700e-01 5.58 -1.307421453e-01 -1.307421453e-01 5.60 -1.233281574e-01 -1.233281574e-01 5.62 -1.162097563e-01 -1.162097563e-01 5.64 -1.093832642e-01 -1.093832642e-01 5.66 -1.028445081e-01 -1.028445081e-01 5.68 -9.658885119e-02 -9.658885119e-02 5.70 -9.061122638e-02 -9.061122638e-02 5.72 -8.490616980e-02 -8.490616980e-02 5.74 -7.946785471e-02 -7.946785471e-02 5.76 -7.429012562e-02 -7.429012562e-02 5.78 -6.936653235e-02 -6.936653235e-02 5.80 -6.469036392e-02 -6.469036392e-02 5.82 -6.025468209e-02 -6.025468209e-02 5.84 -5.605235432e-02 -5.605235432e-02 5.86 -5.207608617e-02 -5.207608617e-02 5.88 -4.831845277e-02 -4.831845277e-02 5.90 -4.477192949e-02 -4.477192949e-02 5.92 -4.142892150e-02 -4.142892150e-02 5.94 -3.828179217e-02 -3.828179217e-02 5.96 -3.532289025e-02 -3.532289025e-02 5.98 -3.254457576e-02 -3.254457576e-02 6.00 -2.993924439e-02 -2.993924439e-02