# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PtTaTi2 # 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 2024-04-11 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 3.735190031e+02 3.735190031e+02 1.30 3.480820804e+02 3.480820804e+02 1.32 3.243950780e+02 3.243950780e+02 1.34 3.023255843e+02 3.023255843e+02 1.36 2.817533290e+02 2.817533290e+02 1.38 2.625642253e+02 2.625642253e+02 1.40 2.446500309e+02 2.446500309e+02 1.42 2.279116270e+02 2.279116270e+02 1.44 2.122619877e+02 2.122619877e+02 1.46 1.976271773e+02 1.976271773e+02 1.48 1.839452167e+02 1.839452167e+02 1.50 1.711625496e+02 1.711625496e+02 1.52 1.592288036e+02 1.592288036e+02 1.54 1.480922989e+02 1.480922989e+02 1.56 1.376984119e+02 1.376984119e+02 1.58 1.279906807e+02 1.279906807e+02 1.60 1.189131942e+02 1.189131942e+02 1.62 1.104130097e+02 1.104130097e+02 1.64 1.024420166e+02 1.024420166e+02 1.66 9.495811491e+01 9.495811491e+01 1.68 8.792574306e+01 8.792574306e+01 1.70 8.131566923e+01 8.131566923e+01 1.72 7.510380471e+01 7.510380471e+01 1.74 6.926905531e+01 6.926905531e+01 1.76 6.379097958e+01 6.379097958e+01 1.78 5.864838634e+01 5.864838634e+01 1.80 5.381935341e+01 5.381935341e+01 1.82 4.928218252e+01 4.928218252e+01 1.84 4.501648016e+01 4.501648016e+01 1.86 4.100384805e+01 4.100384805e+01 1.88 3.722928655e+01 3.722928655e+01 1.90 3.368188329e+01 3.368188329e+01 1.92 3.036432815e+01 3.036432815e+01 1.94 2.730445660e+01 2.730445660e+01 1.96 2.448642229e+01 2.448642229e+01 1.98 2.189212748e+01 2.189212748e+01 2.00 1.950400386e+01 1.950400386e+01 2.02 1.730525136e+01 1.730525136e+01 2.04 1.528015288e+01 1.528015288e+01 2.06 1.341432520e+01 1.341432520e+01 2.08 1.169483828e+01 1.169483828e+01 2.10 1.011019231e+01 1.011019231e+01 2.12 8.650173101e+00 8.650173101e+00 2.14 7.305637357e+00 7.305637357e+00 2.16 6.068293737e+00 6.068293737e+00 2.18 4.930531210e+00 4.930531210e+00 2.20 3.885308524e+00 3.885308524e+00 2.22 2.926087766e+00 2.926087766e+00 2.24 2.046790385e+00 2.046790385e+00 2.26 1.241761782e+00 1.241761782e+00 2.28 5.057370163e-01 5.057370163e-01 2.30 -1.661972818e-01 -1.661972818e-01 2.32 -7.786481492e-01 -7.786481492e-01 2.34 -1.335960913e+00 -1.335960913e+00 2.36 -1.842250607e+00 -1.842250607e+00 2.38 -2.301413136e+00 -2.301413136e+00 2.40 -2.717120728e+00 -2.717120728e+00 2.42 -3.092813457e+00 -3.092813457e+00 2.44 -3.431696401e+00 -3.431696401e+00 2.46 -3.736746969e+00 -3.736746969e+00 2.48 -4.010730734e+00 -4.010730734e+00 2.50 -4.256220934e+00 -4.256220934e+00 2.52 -4.475614270e+00 -4.475614270e+00 2.54 -4.671136191e+00 -4.671136191e+00 2.56 -4.844833606e+00 -4.844833606e+00 2.58 -4.998560182e+00 -4.998560182e+00 2.60 -5.133918964e+00 -5.133918964e+00 2.62 -5.252315966e+00 -5.252315966e+00 2.64 -5.355086444e+00 -5.355086444e+00 2.66 -5.443391611e+00 -5.443391611e+00 2.68 -5.518252048e+00 -5.518252048e+00 2.70 -5.580606640e+00 -5.580606640e+00 2.72 -5.632260878e+00 -5.632260878e+00 2.74 -5.674214578e+00 -5.674214578e+00 2.76 -5.706863671e+00 -5.706863671e+00 2.78 -5.730568115e+00 -5.730568115e+00 2.80 -5.745564635e+00 -5.745564635e+00 2.82 -5.752084552e+00 -5.752084552e+00 2.84 -5.750384977e+00 -5.750384977e+00 2.86 -5.740819280e+00 -5.740819280e+00 2.88 -5.723693416e+00 -5.723693416e+00 2.90 -5.699274995e+00 -5.699274995e+00 2.92 -5.667888647e+00 -5.667888647e+00 2.94 -5.629919210e+00 -5.629919210e+00 2.96 -5.585812109e+00 -5.585812109e+00 2.98 -5.536068616e+00 -5.536068616e+00 3.00 -5.481234052e+00 -5.481234052e+00 3.02 -5.421878116e+00 -5.421878116e+00 3.04 -5.358546591e+00 -5.358546591e+00 3.06 -5.291642942e+00 -5.291642942e+00 3.08 -5.221500192e+00 -5.221500192e+00 3.10 -5.148404096e+00 -5.148404096e+00 3.12 -5.072581697e+00 -5.072581697e+00 3.14 -4.994203896e+00 -4.994203896e+00 3.16 -4.913397855e+00 -4.913397855e+00 3.18 -4.830266512e+00 -4.830266512e+00 3.20 -4.744908941e+00 -4.744908941e+00 3.22 -4.657438445e+00 -4.657438445e+00 3.24 -4.567996047e+00 -4.567996047e+00 3.26 -4.476758343e+00 -4.476758343e+00 3.28 -4.383939548e+00 -4.383939548e+00 3.30 -4.289788104e+00 -4.289788104e+00 3.32 -4.194578646e+00 -4.194578646e+00 3.34 -4.098600539e+00 -4.098600539e+00 3.36 -4.002144505e+00 -4.002144505e+00 3.38 -3.905489107e+00 -3.905489107e+00 3.40 -3.808888769e+00 -3.808888769e+00 3.42 -3.712572786e+00 -3.712572786e+00 3.44 -3.616829556e+00 -3.616829556e+00 3.46 -3.521937241e+00 -3.521937241e+00 3.48 -3.428084543e+00 -3.428084543e+00 3.50 -3.335386690e+00 -3.335386690e+00 3.52 -3.243903333e+00 -3.243903333e+00 3.54 -3.153654533e+00 -3.153654533e+00 3.56 -3.064633707e+00 -3.064633707e+00 3.58 -2.976817220e+00 -2.976817220e+00 3.60 -2.890171104e+00 -2.890171104e+00 3.62 -2.804655950e+00 -2.804655950e+00 3.64 -2.720231124e+00 -2.720231124e+00 3.66 -2.636859216e+00 -2.636859216e+00 3.68 -2.554511070e+00 -2.554511070e+00 3.70 -2.473171177e+00 -2.473171177e+00 3.72 -2.392842816e+00 -2.392842816e+00 3.74 -2.313552169e+00 -2.313552169e+00 3.76 -2.235350719e+00 -2.235350719e+00 3.78 -2.158315442e+00 -2.158315442e+00 3.80 -2.082546621e+00 -2.082546621e+00 3.82 -2.008163368e+00 -2.008163368e+00 3.84 -1.935297264e+00 -1.935297264e+00 3.86 -1.864084687e+00 -1.864084687e+00 3.88 -1.794658606e+00 -1.794658606e+00 3.90 -1.727140637e+00 -1.727140637e+00 3.92 -1.661634060e+00 -1.661634060e+00 3.94 -1.598218711e+00 -1.598218711e+00 3.96 -1.536947416e+00 -1.536947416e+00 3.98 -1.477845130e+00 -1.477845130e+00 4.00 -1.420909926e+00 -1.420909926e+00 4.02 -1.366115877e+00 -1.366115877e+00 4.04 -1.313417361e+00 -1.313417361e+00 4.06 -1.262754265e+00 -1.262754265e+00 4.08 -1.214057562e+00 -1.214057562e+00 4.10 -1.167254607e+00 -1.167254607e+00 4.12 -1.122274410e+00 -1.122274410e+00 4.14 -1.079050565e+00 -1.079050565e+00 4.16 -1.037524205e+00 -1.037524205e+00 4.18 -9.976447566e-01 -9.976447566e-01 4.20 -9.593693924e-01 -9.593693924e-01 4.22 -9.226612282e-01 -9.226612282e-01 4.24 -8.874866390e-01 -8.874866390e-01 4.26 -8.538121626e-01 -8.538121626e-01 4.28 -8.216014938e-01 -8.216014938e-01 4.30 -7.908130072e-01 -7.908130072e-01 4.32 -7.613981127e-01 -7.613981127e-01 4.34 -7.333005724e-01 -7.333005724e-01 4.36 -7.064567402e-01 -7.064567402e-01 4.38 -6.807965487e-01 -6.807965487e-01 4.40 -6.562449994e-01 -6.562449994e-01 4.42 -6.327238951e-01 -6.327238951e-01 4.44 -6.101535894e-01 -6.101535894e-01 4.46 -5.884545870e-01 -5.884545870e-01 4.48 -5.675489004e-01 -5.675489004e-01 4.50 -5.473611286e-01 -5.473611286e-01 4.52 -5.278192765e-01 -5.278192765e-01 4.54 -5.088553604e-01 -5.088553604e-01 4.56 -4.904058668e-01 -4.904058668e-01 4.58 -4.724121305e-01 -4.724121305e-01 4.60 -4.548206944e-01 -4.548206944e-01 4.62 -4.375836979e-01 -4.375836979e-01 4.64 -4.206593244e-01 -4.206593244e-01 4.66 -4.040123147e-01 -4.040123147e-01 4.68 -3.876145319e-01 -3.876145319e-01 4.70 -3.714455375e-01 -3.714455375e-01 4.72 -3.554931159e-01 -3.554931159e-01 4.74 -3.397536680e-01 -3.397536680e-01 4.76 -3.242323828e-01 -3.242323828e-01 4.78 -3.089430988e-01 -3.089430988e-01 4.80 -2.939077025e-01 -2.939077025e-01 4.82 -2.791555285e-01 -2.791555285e-01 4.84 -2.647214703e-01 -2.647214703e-01 4.86 -2.506446415e-01 -2.506446415e-01 4.88 -2.369663169e-01 -2.369663169e-01 4.90 -2.237278663e-01 -2.237278663e-01 4.92 -2.109687426e-01 -2.109687426e-01 4.94 -1.987246732e-01 -1.987246732e-01 4.96 -1.870261709e-01 -1.870261709e-01 4.98 -1.758974342e-01 -1.758974342e-01 5.00 -1.653556532e-01 -1.653556532e-01 5.02 -1.554106991e-01 -1.554106991e-01 5.04 -1.460651433e-01 -1.460651433e-01 5.06 -1.373145454e-01 -1.373145454e-01 5.08 -1.291479510e-01 -1.291479510e-01 5.10 -1.215485493e-01 -1.215485493e-01 5.12 -1.144944515e-01 -1.144944515e-01 5.14 -1.079595570e-01 -1.079595570e-01 5.16 -1.019144676e-01 -1.019144676e-01 5.18 -9.632742126e-02 -9.632742126e-02 5.20 -9.116520296e-02 -9.116520296e-02 5.22 -8.639398774e-02 -8.639398774e-02 5.24 -8.197964289e-02 -8.197964289e-02 5.26 -7.788937800e-02 -7.788937800e-02 5.28 -7.409194890e-02 -7.409194890e-02 5.30 -7.055758562e-02 -7.055758562e-02 5.32 -6.725831881e-02 -6.725831881e-02 5.34 -6.416816814e-02 -6.416816814e-02 5.36 -6.126322083e-02 -6.126322083e-02 5.38 -5.852162741e-02 -5.852162741e-02 5.40 -5.592353983e-02 -5.592353983e-02 5.42 -5.345101337e-02 -5.345101337e-02 5.44 -5.108789048e-02 -5.108789048e-02 5.46 -4.881968068e-02 -4.881968068e-02 5.48 -4.663344766e-02 -4.663344766e-02 5.50 -4.451771139e-02 -4.451771139e-02 5.52 -4.246237059e-02 -4.246237059e-02 5.54 -4.045864822e-02 -4.045864822e-02 5.56 -3.849906076e-02 -3.849906076e-02 5.58 -3.657740928e-02 -3.657740928e-02 5.60 -3.468878864e-02 -3.468878864e-02 5.62 -3.282960824e-02 -3.282960824e-02 5.64 -3.099761618e-02 -3.099761618e-02 5.66 -2.919191656e-02 -2.919191656e-02 5.68 -2.741296594e-02 -2.741296594e-02 5.70 -2.566254065e-02 -2.566254065e-02 5.72 -2.394366135e-02 -2.394366135e-02 5.74 -2.226046617e-02 -2.226046617e-02 5.76 -2.061802828e-02 -2.061802828e-02 5.78 -1.902211689e-02 -1.902211689e-02 5.80 -1.747892150e-02 -1.747892150e-02 5.82 -1.599473530e-02 -1.599473530e-02 5.84 -1.457562665e-02 -1.457562665e-02 5.86 -1.322712502e-02 -1.322712502e-02 5.88 -1.195394223e-02 -1.195394223e-02 5.90 -1.075974927e-02 -1.075974927e-02 5.92 -9.647128062e-03 -9.647128062e-03 5.94 -8.617530884e-03 -8.617530884e-03 5.96 -7.670718982e-03 -7.670718982e-03 5.98 -6.805287164e-03 -6.805287164e-03 6.00 -6.018813562e-03 -6.018813562e-03