# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = CdHg2Se # 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 1.706510810e+04 1.706510809e+04 0.90 1.488795653e+04 1.488795653e+04 0.92 1.301613124e+04 1.301613124e+04 0.94 1.140591841e+04 1.140591840e+04 0.96 1.002182389e+04 1.002182388e+04 0.98 8.832454392e+03 8.832454390e+03 1.00 7.810634892e+03 7.810634889e+03 1.02 6.933186729e+03 6.933186727e+03 1.04 6.177766398e+03 6.177766396e+03 1.06 5.521568380e+03 5.521568378e+03 1.08 4.943740633e+03 4.943740631e+03 1.10 4.428956903e+03 4.428956901e+03 1.12 3.968159400e+03 3.968159399e+03 1.14 3.555956077e+03 3.555956075e+03 1.16 3.188019483e+03 3.188019482e+03 1.18 2.859976315e+03 2.859976313e+03 1.20 2.567276262e+03 2.567276260e+03 1.22 2.305663818e+03 2.305663817e+03 1.24 2.071777686e+03 2.071777685e+03 1.26 1.863152486e+03 1.863152485e+03 1.28 1.677696569e+03 1.677696568e+03 1.30 1.513464335e+03 1.513464334e+03 1.32 1.368616669e+03 1.368616668e+03 1.34 1.241336679e+03 1.241336678e+03 1.36 1.129771429e+03 1.129771428e+03 1.38 1.031962320e+03 1.031962319e+03 1.40 9.457805326e+02 9.457805323e+02 1.42 8.689934980e+02 8.689934978e+02 1.44 7.994856876e+02 7.994856871e+02 1.46 7.355498670e+02 7.355498669e+02 1.48 6.760913497e+02 6.760913499e+02 1.50 6.205656452e+02 6.205656447e+02 1.52 5.687046781e+02 5.687046779e+02 1.54 5.203333644e+02 5.203333642e+02 1.56 4.753257394e+02 4.753257393e+02 1.58 4.335774258e+02 4.335774257e+02 1.60 3.949845327e+02 3.949845326e+02 1.62 3.594408172e+02 3.594408172e+02 1.64 3.268405056e+02 3.268405056e+02 1.66 2.970784536e+02 2.970784537e+02 1.68 2.700460632e+02 2.700460633e+02 1.70 2.456252177e+02 2.456252178e+02 1.72 2.236843304e+02 2.236843305e+02 1.74 2.040771672e+02 2.040771673e+02 1.76 1.866418866e+02 1.866418867e+02 1.78 1.711989241e+02 1.711989242e+02 1.80 1.575487903e+02 1.575487904e+02 1.82 1.454727217e+02 1.454727218e+02 1.84 1.347388895e+02 1.347388895e+02 1.86 1.251149961e+02 1.251149961e+02 1.88 1.163865138e+02 1.163865138e+02 1.90 1.083765228e+02 1.083765228e+02 1.92 1.009581680e+02 1.009581679e+02 1.94 9.405067421e+01 9.405067416e+01 1.96 8.760163154e+01 8.760163147e+01 1.98 8.157133936e+01 8.157133928e+01 2.00 7.592809041e+01 7.592809032e+01 2.02 7.064827321e+01 7.064827310e+01 2.04 6.571502642e+01 6.571502629e+01 2.06 6.111495663e+01 6.111495659e+01 2.08 5.683500461e+01 5.683500451e+01 2.10 5.286103425e+01 5.286103420e+01 2.12 4.917757356e+01 4.917757351e+01 2.14 4.576781165e+01 4.576781148e+01 2.16 4.261367247e+01 4.261367242e+01 2.18 3.969598349e+01 3.969598338e+01 2.20 3.699476002e+01 3.699475986e+01 2.22 3.448962410e+01 3.448962405e+01 2.24 3.216035642e+01 3.216035625e+01 2.26 2.998755082e+01 2.998755066e+01 2.28 2.795329643e+01 2.795329626e+01 2.30 2.604175928e+01 2.604175917e+01 2.32 2.423950795e+01 2.423950784e+01 2.34 2.253545971e+01 2.253545961e+01 2.36 2.092046404e+01 2.092046395e+01 2.38 1.938674478e+01 1.938674469e+01 2.40 1.792752887e+01 1.792752878e+01 2.42 1.653701937e+01 1.653701929e+01 2.44 1.521056137e+01 1.521056129e+01 2.46 1.394475635e+01 1.394475632e+01 2.48 1.273739992e+01 1.273739989e+01 2.50 1.158722643e+01 1.158722641e+01 2.52 1.049353065e+01 1.049353062e+01 2.54 9.455811071e+00 9.455811046e+00 2.56 8.473565393e+00 8.473565370e+00 2.58 7.546238900e+00 7.546238877e+00 2.60 6.673226713e+00 6.673226684e+00 2.62 5.853870614e+00 5.853870586e+00 2.64 5.087450608e+00 5.087450582e+00 2.66 4.373176018e+00 4.373175994e+00 2.68 3.710176814e+00 3.710176791e+00 2.70 3.097495230e+00 3.097495209e+00 2.72 2.534077792e+00 2.534077772e+00 2.74 2.018767856e+00 2.018767823e+00 2.76 1.550298865e+00 1.550298855e+00 2.78 1.127288431e+00 1.127288421e+00 2.80 7.482334442e-01 7.482334345e-01 2.82 4.115065554e-01 4.115065446e-01 2.84 1.153541302e-01 1.153541346e-01 2.86 -1.421038377e-01 -1.421038461e-01 2.88 -3.628718327e-01 -3.628718321e-01 2.90 -5.490742318e-01 -5.490742313e-01 2.92 -7.029479705e-01 -7.029479701e-01 2.94 -8.268319489e-01 -8.268319486e-01 2.96 -9.231528538e-01 -9.231528536e-01 2.98 -9.944070705e-01 -9.944070703e-01 3.00 -1.043138412e+00 -1.043138412e+00 3.02 -1.071911498e+00 -1.071911498e+00 3.04 -1.083280756e+00 -1.083280756e+00 3.06 -1.079755263e+00 -1.079755263e+00 3.08 -1.063759928e+00 -1.063759928e+00 3.10 -1.037593982e+00 -1.037593982e+00 3.12 -1.003388286e+00 -1.003388286e+00 3.14 -9.630637300e-01 -9.630637300e-01 3.16 -9.182938614e-01 -9.182938614e-01 3.18 -8.704759261e-01 -8.704759261e-01 3.20 -8.207154230e-01 -8.207154230e-01 3.22 -7.698298520e-01 -7.698298520e-01 3.24 -7.183768529e-01 -7.183768529e-01 3.26 -6.667094737e-01 -6.667094737e-01 3.28 -6.150558027e-01 -6.150558027e-01 3.30 -5.636112568e-01 -5.636112568e-01 3.32 -5.126215204e-01 -5.126215204e-01 3.34 -4.624290599e-01 -4.624290599e-01 3.36 -4.134663826e-01 -4.134663826e-01 3.38 -3.662075010e-01 -3.662075010e-01 3.40 -3.211140000e-01 -3.211140000e-01 3.42 -2.786022813e-01 -2.786022813e-01 3.44 -2.390283149e-01 -2.390283149e-01 3.46 -2.026779865e-01 -2.026779865e-01 3.48 -1.697589049e-01 -1.697589049e-01 3.50 -1.403935567e-01 -1.403935567e-01 3.52 -1.146144803e-01 -1.146144803e-01 3.54 -9.236233697e-02 -9.236233697e-02 3.56 -7.348790103e-02 -7.348790103e-02 3.58 -5.775905497e-02 -5.775905497e-02 3.60 -4.487375277e-02 -4.487375277e-02 3.62 -3.447946018e-02 -3.447946018e-02 3.64 -2.619860514e-02 -2.619860514e-02 3.66 -1.965795223e-02 -1.965795223e-02 3.68 -1.451767571e-02 -1.451767571e-02 3.70 -1.049392258e-02 -1.049392258e-02 3.72 -7.368296884e-03 -7.368296884e-03 3.74 -4.980834037e-03 -4.980834037e-03 3.76 -3.210141598e-03 -3.210141598e-03 3.78 -1.951679776e-03 -1.951679776e-03 3.80 -1.105219931e-03 -1.105219931e-03 3.82 -5.735659563e-04 -5.735659563e-04 3.84 -2.669493935e-04 -2.669493935e-04 3.86 -1.081977923e-04 -1.081977923e-04 3.88 -3.665447772e-05 -3.665447772e-05 3.90 -9.783512214e-06 -9.783512214e-06 3.92 -1.883610737e-06 -1.883610737e-06 3.94 -2.278738906e-07 -2.278738906e-07 3.96 -1.378476107e-08 -1.378476107e-08 3.98 -2.774037225e-10 -2.774037225e-10 4.00 -8.302804657e-13 -8.302804657e-13 4.02 -5.850984575e-17 -5.850984575e-17 4.04 -4.601369588e-25 -4.601369588e-25 4.06 -6.938679453e-48 -6.938679453e-48 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 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