# 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 = CdS2Se # 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 2.934510651e+04 2.934510668e+04 0.90 2.557701971e+04 2.557701987e+04 0.92 2.232693126e+04 2.232693141e+04 0.94 1.952751005e+04 1.952751018e+04 0.96 1.712125758e+04 1.712125768e+04 0.98 1.505736798e+04 1.505736808e+04 1.00 1.329356288e+04 1.329356297e+04 1.02 1.179013504e+04 1.179013512e+04 1.04 1.050402056e+04 1.050402063e+04 1.06 9.389699588e+03 9.389699658e+03 1.08 8.407552738e+03 8.407552802e+03 1.10 7.532704794e+03 7.532704853e+03 1.12 6.751714040e+03 6.751714084e+03 1.14 6.055298061e+03 6.055298112e+03 1.16 5.435008250e+03 5.435008290e+03 1.18 4.881617627e+03 4.881617663e+03 1.20 4.385285849e+03 4.385285882e+03 1.22 3.937622444e+03 3.937622474e+03 1.24 3.533648883e+03 3.533648911e+03 1.26 3.171152547e+03 3.171152573e+03 1.28 2.848432929e+03 2.848432953e+03 1.30 2.563316373e+03 2.563316395e+03 1.32 2.313059757e+03 2.313059777e+03 1.34 2.094423727e+03 2.094423746e+03 1.36 1.903810723e+03 1.903810741e+03 1.38 1.737426844e+03 1.737426850e+03 1.40 1.591397397e+03 1.591397402e+03 1.42 1.461817249e+03 1.461817254e+03 1.44 1.344922167e+03 1.344922179e+03 1.46 1.237580046e+03 1.237580050e+03 1.48 1.137744517e+03 1.137744513e+03 1.50 1.044344311e+03 1.044344326e+03 1.52 9.568478025e+02 9.568478107e+02 1.54 8.750045395e+02 8.750045471e+02 1.56 7.987037242e+02 7.987037311e+02 1.58 7.278533641e+02 7.278533705e+02 1.60 6.623348414e+02 6.623348472e+02 1.62 6.020019936e+02 6.020019989e+02 1.64 5.466882131e+02 5.466882168e+02 1.66 4.962158937e+02 4.962158970e+02 1.68 4.504052698e+02 4.504052737e+02 1.70 4.090780950e+02 4.090780985e+02 1.72 3.720516527e+02 3.720516560e+02 1.74 3.391232126e+02 3.391232149e+02 1.76 3.100528873e+02 3.100528900e+02 1.78 2.845523369e+02 2.845523389e+02 1.80 2.622778690e+02 2.622778709e+02 1.82 2.428285424e+02 2.428285441e+02 1.84 2.257540917e+02 2.257540934e+02 1.86 2.105780119e+02 2.105780135e+02 1.88 1.968395888e+02 1.968395903e+02 1.90 1.841503908e+02 1.841503923e+02 1.92 1.722429842e+02 1.722429853e+02 1.94 1.609775880e+02 1.609775890e+02 1.96 1.502991559e+02 1.502991570e+02 1.98 1.401879687e+02 1.401879697e+02 2.00 1.306354400e+02 1.306354409e+02 2.02 1.216352249e+02 1.216352258e+02 2.04 1.131799669e+02 1.131799678e+02 2.06 1.052605156e+02 1.052605159e+02 2.08 9.786565619e+01 9.786565671e+01 2.10 9.098184725e+01 9.098184747e+01 2.12 8.459298168e+01 8.459298190e+01 2.14 7.868016369e+01 7.868016438e+01 2.16 7.322153424e+01 7.322153443e+01 2.18 6.819217738e+01 6.819217779e+01 2.20 6.356412015e+01 6.356412066e+01 2.22 5.930650272e+01 5.930650288e+01 2.24 5.538593603e+01 5.538593656e+01 2.26 5.176714557e+01 5.176714601e+01 2.28 4.841388830e+01 4.841388879e+01 2.30 4.529019048e+01 4.529019079e+01 2.32 4.236183484e+01 4.236183514e+01 2.34 3.959794727e+01 3.959794752e+01 2.36 3.697244153e+01 3.697244177e+01 2.38 3.446500431e+01 3.446500454e+01 2.40 3.206132327e+01 3.206132349e+01 2.42 2.975239521e+01 2.975239542e+01 2.44 2.753308601e+01 2.753308621e+01 2.46 2.540056858e+01 2.540056864e+01 2.48 2.335332534e+01 2.335332540e+01 2.50 2.139070129e+01 2.139070134e+01 2.52 1.951255434e+01 1.951255439e+01 2.54 1.771891566e+01 1.771891570e+01 2.56 1.600979146e+01 1.600979151e+01 2.58 1.438511177e+01 1.438511181e+01 2.60 1.284472872e+01 1.284472879e+01 2.62 1.138840771e+01 1.138840778e+01 2.64 1.001581328e+01 1.001581334e+01 2.66 8.726493584e+00 8.726493644e+00 2.68 7.519865118e+00 7.519865174e+00 2.70 6.395197286e+00 6.395197338e+00 2.72 5.351597110e+00 5.351597158e+00 2.74 4.387993802e+00 4.387993872e+00 2.76 3.503125769e+00 3.503125778e+00 2.78 2.695524426e+00 2.695524436e+00 2.80 1.963503038e+00 1.963503048e+00 2.82 1.305144784e+00 1.305144801e+00 2.84 7.182927768e-01 7.182927554e-01 2.86 2.005433838e-01 2.005433943e-01 2.88 -2.507589612e-01 -2.507589639e-01 2.90 -6.385235086e-01 -6.385235110e-01 2.92 -9.659096027e-01 -9.659096046e-01 2.94 -1.236320074e+00 -1.236320076e+00 2.96 -1.453388396e+00 -1.453388397e+00 2.98 -1.620959918e+00 -1.620959919e+00 3.00 -1.743066304e+00 -1.743066305e+00 3.02 -1.823892565e+00 -1.823892565e+00 3.04 -1.867736199e+00 -1.867736199e+00 3.06 -1.878958253e+00 -1.878958253e+00 3.08 -1.861926397e+00 -1.861926397e+00 3.10 -1.820950723e+00 -1.820950723e+00 3.12 -1.760213639e+00 -1.760213640e+00 3.14 -1.683696241e+00 -1.683696241e+00 3.16 -1.595104710e+00 -1.595104710e+00 3.18 -1.497801767e+00 -1.497801767e+00 3.20 -1.394749633e+00 -1.394749633e+00 3.22 -1.288472184e+00 -1.288472184e+00 3.24 -1.181044198e+00 -1.181044198e+00 3.26 -1.074113820e+00 -1.074113820e+00 3.28 -9.689594452e-01 -9.689594452e-01 3.30 -8.665734920e-01 -8.665734920e-01 3.32 -7.677547738e-01 -7.677547738e-01 3.34 -6.731846071e-01 -6.731846071e-01 3.36 -5.834688725e-01 -5.834688725e-01 3.38 -4.991514833e-01 -4.991514833e-01 3.40 -4.207236381e-01 -4.207236381e-01 3.42 -3.486395801e-01 -3.486395801e-01 3.44 -2.833212863e-01 -2.833212863e-01 3.46 -2.251346211e-01 -2.251346211e-01 3.48 -1.743402023e-01 -1.743402023e-01 3.50 -1.310387248e-01 -1.310387248e-01 3.52 -9.513214777e-02 -9.513214777e-02 3.54 -6.630816987e-02 -6.630816987e-02 3.56 -4.404323965e-02 -4.404323965e-02 3.58 -2.762101054e-02 -2.762101054e-02 3.60 -1.616817897e-02 -1.616817897e-02 3.62 -8.710173163e-03 -8.710173163e-03 3.64 -4.246189228e-03 -4.246189228e-03 3.66 -1.836992079e-03 -1.836992079e-03 3.68 -6.901556308e-04 -6.901556308e-04 3.70 -2.195365189e-04 -2.195365189e-04 3.72 -5.680284022e-05 -5.680284022e-05 3.74 -1.100016980e-05 -1.100016980e-05 3.76 -1.359178717e-06 -1.359178717e-06 3.78 -8.244303592e-08 -8.244303592e-08 3.80 -1.564023026e-09 -1.564023026e-09 3.82 -3.727576298e-12 -3.727576298e-12 3.84 -1.232724937e-16 -1.232724937e-16 3.86 -4.989285676e-26 -4.989285676e-26 3.88 -3.316719755e-58 -3.316719755e-58 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 5.22 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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