# 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 = CdSeTe2 # 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 2.353845426e+04 2.353845432e+04 0.96 2.070644997e+04 2.070645002e+04 0.98 1.825460562e+04 1.825460567e+04 1.00 1.612539139e+04 1.612539143e+04 1.02 1.427554509e+04 1.427554512e+04 1.04 1.267085095e+04 1.267085099e+04 1.06 1.127907695e+04 1.127907698e+04 1.08 1.006853725e+04 1.006853728e+04 1.10 9.009969111e+03 9.009969139e+03 1.12 8.078925190e+03 8.078925216e+03 1.14 7.256532788e+03 7.256532812e+03 1.16 6.527587583e+03 6.527587601e+03 1.18 5.879139752e+03 5.879139770e+03 1.20 5.300877564e+03 5.300877581e+03 1.22 4.784696363e+03 4.784696379e+03 1.24 4.323194362e+03 4.323194380e+03 1.26 3.909468702e+03 3.909468716e+03 1.28 3.537731692e+03 3.537731704e+03 1.30 3.203397250e+03 3.203397261e+03 1.32 2.902592380e+03 2.902592391e+03 1.34 2.631992425e+03 2.631992435e+03 1.36 2.389023371e+03 2.389023380e+03 1.38 2.171655028e+03 2.171655037e+03 1.40 1.977841148e+03 1.977841156e+03 1.42 1.805256859e+03 1.805256867e+03 1.44 1.651369239e+03 1.651369250e+03 1.46 1.513621857e+03 1.513621868e+03 1.48 1.389652091e+03 1.389652103e+03 1.50 1.277437176e+03 1.277437186e+03 1.52 1.175298737e+03 1.175298746e+03 1.54 1.081877436e+03 1.081877444e+03 1.56 9.960917955e+02 9.960918060e+02 1.58 9.170406258e+02 9.170406293e+02 1.60 8.439595507e+02 8.439595540e+02 1.62 7.762380753e+02 7.762380783e+02 1.64 7.134090273e+02 7.134090302e+02 1.66 6.551018777e+02 6.551018803e+02 1.68 6.010247535e+02 6.010247560e+02 1.70 5.509667883e+02 5.509667906e+02 1.72 5.047782741e+02 5.047782762e+02 1.74 4.623312413e+02 4.623312430e+02 1.76 4.234886647e+02 4.234886666e+02 1.78 3.880931215e+02 3.880931235e+02 1.80 3.559635299e+02 3.559635315e+02 1.82 3.268951095e+02 3.268951105e+02 1.84 3.006636429e+02 3.006636443e+02 1.86 2.770334867e+02 2.770334880e+02 1.88 2.557675433e+02 2.557675443e+02 1.90 2.366359364e+02 2.366359374e+02 1.92 2.194191335e+02 2.194191344e+02 1.94 2.039048754e+02 2.039048762e+02 1.96 1.898864117e+02 1.898864124e+02 1.98 1.771689616e+02 1.771689623e+02 2.00 1.655788712e+02 1.655788718e+02 2.02 1.549663835e+02 1.549663839e+02 2.04 1.451999843e+02 1.451999847e+02 2.06 1.361597894e+02 1.361597897e+02 2.08 1.277388495e+02 1.277388498e+02 2.10 1.198499539e+02 1.198499542e+02 2.12 1.124298391e+02 1.124298394e+02 2.14 1.054366239e+02 1.054366241e+02 2.16 9.884203155e+01 9.884203164e+01 2.18 9.262444877e+01 9.262444892e+01 2.20 8.676585489e+01 8.676585497e+01 2.22 8.125019912e+01 8.125019919e+01 2.24 7.606189157e+01 7.606189174e+01 2.26 7.118500251e+01 7.118500258e+01 2.28 6.660328350e+01 6.660328361e+01 2.30 6.230050810e+01 6.230050820e+01 2.32 5.826079463e+01 5.826079472e+01 2.34 5.446880540e+01 5.446880552e+01 2.36 5.090976594e+01 5.090976608e+01 2.38 4.756933391e+01 4.756933400e+01 2.40 4.443345764e+01 4.443345776e+01 2.42 4.148837910e+01 4.148837925e+01 2.44 3.872079336e+01 3.872079347e+01 2.46 3.611801304e+01 3.611801313e+01 2.48 3.366800509e+01 3.366800517e+01 2.50 3.135927518e+01 3.135927525e+01 2.52 2.918067453e+01 2.918067460e+01 2.54 2.712128676e+01 2.712128683e+01 2.56 2.517053527e+01 2.517053534e+01 2.58 2.331850761e+01 2.331850768e+01 2.60 2.155636538e+01 2.155636543e+01 2.62 1.987671980e+01 1.987671985e+01 2.64 1.827389121e+01 1.827389126e+01 2.66 1.674396792e+01 1.674396797e+01 2.68 1.528460521e+01 1.528460525e+01 2.70 1.389458568e+01 1.389458572e+01 2.72 1.257327729e+01 1.257327733e+01 2.74 1.132019292e+01 1.132019294e+01 2.76 1.013477761e+01 1.013477763e+01 2.78 9.016368427e+00 9.016368444e+00 2.80 7.964197100e+00 7.964197116e+00 2.82 6.977384026e+00 6.977384041e+00 2.84 6.054928415e+00 6.054928429e+00 2.86 5.195698820e+00 5.195698833e+00 2.88 4.398424732e+00 4.398424771e+00 2.90 3.661688592e+00 3.661688627e+00 2.92 2.983920682e+00 2.983920715e+00 2.94 2.363395015e+00 2.363395046e+00 2.96 1.798227835e+00 1.798227856e+00 2.98 1.286378870e+00 1.286378889e+00 3.00 8.256564863e-01 8.256565089e-01 3.02 4.137266340e-01 4.137266366e-01 3.04 4.812736849e-02 4.812737080e-02 3.06 -2.737127632e-01 -2.737127611e-01 3.08 -5.544488417e-01 -5.544488398e-01 3.10 -7.967881879e-01 -7.967881862e-01 3.12 -1.003452645e+00 -1.003452643e+00 3.14 -1.177135402e+00 -1.177135401e+00 3.16 -1.320454085e+00 -1.320454085e+00 3.18 -1.435903226e+00 -1.435903226e+00 3.20 -1.525810944e+00 -1.525810944e+00 3.22 -1.592306665e+00 -1.592306665e+00 3.24 -1.637308014e+00 -1.637308014e+00 3.26 -1.662534786e+00 -1.662534786e+00 3.28 -1.669554180e+00 -1.669554180e+00 3.30 -1.659852767e+00 -1.659852767e+00 3.32 -1.634917655e+00 -1.634917655e+00 3.34 -1.596298244e+00 -1.596298244e+00 3.36 -1.545623310e+00 -1.545623310e+00 3.38 -1.484573672e+00 -1.484573672e+00 3.40 -1.414840122e+00 -1.414840122e+00 3.42 -1.338093307e+00 -1.338093307e+00 3.44 -1.255965119e+00 -1.255965119e+00 3.46 -1.170032500e+00 -1.170032500e+00 3.48 -1.081800993e+00 -1.081800993e+00 3.50 -9.926881316e-01 -9.926881316e-01 3.52 -9.040070434e-01 -9.040070434e-01 3.54 -8.169507571e-01 -8.169507571e-01 3.56 -7.325777000e-01 -7.325777000e-01 3.58 -6.517989924e-01 -6.517989924e-01 3.60 -5.753681753e-01 -5.753681753e-01 3.62 -5.038740669e-01 -5.038740669e-01 3.64 -4.377374847e-01 -4.377374847e-01 3.66 -3.772125795e-01 -3.772125795e-01 3.68 -3.223934944e-01 -3.223934944e-01 3.70 -2.732269427e-01 -2.732269427e-01 3.72 -2.295310291e-01 -2.295310291e-01 3.74 -1.910201582e-01 -1.910201582e-01 3.76 -1.573350994e-01 -1.573350994e-01 3.78 -1.280761923e-01 -1.280761923e-01 3.80 -1.028363954e-01 -1.028363954e-01 3.82 -8.122972925e-02 -8.122972925e-02 3.84 -6.291025463e-02 -6.291025463e-02 3.86 -4.757779580e-02 -4.757779580e-02 3.88 -3.496958235e-02 -3.496958235e-02 3.90 -2.484131648e-02 -2.484131648e-02 3.92 -1.694515369e-02 -1.694515369e-02 3.94 -1.101348804e-02 -1.101348804e-02 3.96 -6.754700748e-03 -6.754700748e-03 3.98 -3.860984197e-03 -3.860984197e-03 4.00 -2.023700408e-03 -2.023700408e-03 4.02 -9.517793777e-04 -9.517793777e-04 4.04 -3.899597432e-04 -3.899597432e-04 4.06 -1.335347453e-04 -1.335347453e-04 4.08 -3.599431080e-05 -3.599431080e-05 4.10 -6.980082722e-06 -6.980082722e-06 4.12 -8.452617759e-07 -8.452617759e-07 4.14 -5.046547717e-08 -5.046547717e-08 4.16 -9.699529566e-10 -9.699529566e-10 4.18 -2.552363787e-12 -2.552363787e-12 4.20 -1.239681067e-16 -1.239681067e-16 4.22 -2.598250037e-25 -2.598250037e-25 4.24 -9.240118089e-52 -9.240118089e-52 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 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00