# 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 = CdTeZn2 # 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 1.369387728e+04 1.369387725e+04 0.96 1.201839819e+04 1.201839816e+04 0.98 1.057082939e+04 1.057082936e+04 1.00 9.319537757e+03 9.319537731e+03 1.02 8.239477181e+03 8.239477160e+03 1.04 7.308160390e+03 7.308160371e+03 1.06 6.503750317e+03 6.503750299e+03 1.08 5.805601198e+03 5.805601182e+03 1.10 5.196017864e+03 5.196017849e+03 1.12 4.661399864e+03 4.661399850e+03 1.14 4.190894863e+03 4.190894850e+03 1.16 3.775159853e+03 3.775159843e+03 1.18 3.406268889e+03 3.406268879e+03 1.20 3.077569960e+03 3.077569951e+03 1.22 2.783124354e+03 2.783124345e+03 1.24 2.517675000e+03 2.517674990e+03 1.26 2.277160442e+03 2.277160435e+03 1.28 2.058817912e+03 2.058817906e+03 1.30 1.860741784e+03 1.860741778e+03 1.32 1.681592558e+03 1.681592553e+03 1.34 1.520347806e+03 1.520347801e+03 1.36 1.376085362e+03 1.376085358e+03 1.38 1.247793887e+03 1.247793882e+03 1.40 1.134231132e+03 1.134231128e+03 1.42 1.033875537e+03 1.033875533e+03 1.44 9.449727713e+02 9.449727667e+02 1.46 8.656683678e+02 8.656683645e+02 1.48 7.942060363e+02 7.942060341e+02 1.50 7.291028479e+02 7.291028431e+02 1.52 6.691936360e+02 6.691936324e+02 1.54 6.136045455e+02 6.136045425e+02 1.56 5.617645996e+02 5.617645983e+02 1.58 5.133730194e+02 5.133730173e+02 1.60 4.682913703e+02 4.682913683e+02 1.62 4.264337959e+02 4.264337940e+02 1.64 3.877192643e+02 3.877192625e+02 1.66 3.520675836e+02 3.520675819e+02 1.68 3.194006207e+02 3.194006190e+02 1.70 2.896399087e+02 2.896399072e+02 1.72 2.627007839e+02 2.627007825e+02 1.74 2.384850498e+02 2.384850487e+02 1.76 2.168749138e+02 2.168749125e+02 1.78 1.977298701e+02 1.977298687e+02 1.80 1.808855073e+02 1.808855061e+02 1.82 1.661531684e+02 1.661531678e+02 1.84 1.533208055e+02 1.533208044e+02 1.86 1.421558810e+02 1.421558800e+02 1.88 1.324115847e+02 1.324115840e+02 1.90 1.238374806e+02 1.238374799e+02 1.92 1.161948164e+02 1.161948157e+02 1.94 1.092741262e+02 1.092741256e+02 1.96 1.029086337e+02 1.029086331e+02 1.98 9.697577906e+01 9.697577856e+01 2.00 9.138851915e+01 9.138851869e+01 2.02 8.608810097e+01 8.608810065e+01 2.04 8.103972370e+01 8.103972340e+01 2.06 7.622461727e+01 7.622461700e+01 2.08 7.163170328e+01 7.163170303e+01 2.10 6.725339017e+01 6.725338995e+01 2.12 6.308375762e+01 6.308375742e+01 2.14 5.911722946e+01 5.911722928e+01 2.16 5.534787875e+01 5.534787870e+01 2.18 5.176929553e+01 5.176929544e+01 2.20 4.837463681e+01 4.837463678e+01 2.22 4.515671893e+01 4.515671890e+01 2.24 4.210816933e+01 4.210816926e+01 2.26 3.922163112e+01 3.922163110e+01 2.28 3.648999896e+01 3.648999893e+01 2.30 3.390665987e+01 3.390665985e+01 2.32 3.146566142e+01 3.146566141e+01 2.34 2.916174409e+01 2.916174408e+01 2.36 2.699018980e+01 2.699018981e+01 2.38 2.494651644e+01 2.494651645e+01 2.40 2.302614671e+01 2.302614673e+01 2.42 2.122418720e+01 2.122418723e+01 2.44 1.953536924e+01 1.953536926e+01 2.46 1.795406927e+01 1.795406930e+01 2.48 1.647435359e+01 1.647435362e+01 2.50 1.509004900e+01 1.509004902e+01 2.52 1.379484007e+01 1.379484009e+01 2.54 1.258239773e+01 1.258239775e+01 2.56 1.144653731e+01 1.144653733e+01 2.58 1.038139870e+01 1.038139872e+01 2.60 9.381632180e+00 9.381632196e+00 2.62 8.442562140e+00 8.442562156e+00 2.64 7.560292465e+00 7.560292480e+00 2.66 6.731714469e+00 6.731714483e+00 2.68 5.954396445e+00 5.954396458e+00 2.70 5.226372672e+00 5.226372684e+00 2.72 4.545901818e+00 4.545901829e+00 2.74 3.911289604e+00 3.911289610e+00 2.76 3.320827221e+00 3.320827227e+00 2.78 2.772811108e+00 2.772811114e+00 2.80 2.265581055e+00 2.265581061e+00 2.82 1.797552613e+00 1.797552618e+00 2.84 1.367244606e+00 1.367244610e+00 2.86 9.732996018e-01 9.732996061e-01 2.88 6.144926044e-01 6.144926149e-01 2.90 2.897224978e-01 2.897225055e-01 2.92 -2.015384571e-03 -2.015375984e-03 2.94 -2.616760804e-01 -2.616760726e-01 2.96 -4.902230783e-01 -4.902230738e-01 2.98 -6.886843875e-01 -6.886843850e-01 3.00 -8.581910547e-01 -8.581910506e-01 3.02 -9.999901333e-01 -9.999901330e-01 3.04 -1.115437384e+00 -1.115437384e+00 3.06 -1.205985082e+00 -1.205985081e+00 3.08 -1.273172854e+00 -1.273172853e+00 3.10 -1.318620991e+00 -1.318620991e+00 3.12 -1.344022676e+00 -1.344022676e+00 3.14 -1.351134152e+00 -1.351134152e+00 3.16 -1.341762646e+00 -1.341762646e+00 3.18 -1.317751993e+00 -1.317751993e+00 3.20 -1.280965956e+00 -1.280965956e+00 3.22 -1.233269344e+00 -1.233269344e+00 3.24 -1.176507146e+00 -1.176507146e+00 3.26 -1.112482049e+00 -1.112482049e+00 3.28 -1.042930875e+00 -1.042930875e+00 3.30 -9.695006975e-01 -9.695006975e-01 3.32 -8.937256166e-01 -8.937256165e-01 3.34 -8.170054378e-01 -8.170054378e-01 3.36 -7.405877218e-01 -7.405877218e-01 3.38 -6.655548697e-01 -6.655548697e-01 3.40 -5.928179595e-01 -5.928179595e-01 3.42 -5.231188601e-01 -5.231188601e-01 3.44 -4.570415426e-01 -4.570415426e-01 3.46 -3.950323054e-01 -3.950323054e-01 3.48 -3.374266780e-01 -3.374266780e-01 3.50 -2.844782086e-01 -2.844782086e-01 3.52 -2.363818480e-01 -2.363818480e-01 3.54 -1.932838375e-01 -1.932838375e-01 3.56 -1.552731116e-01 -1.552731116e-01 3.58 -1.223572974e-01 -1.223572974e-01 3.60 -9.443581010e-02 -9.443581010e-02 3.62 -7.128467769e-02 -7.128467769e-02 3.64 -5.255888159e-02 -5.255888159e-02 3.66 -3.780892124e-02 -3.780892124e-02 3.68 -2.650803304e-02 -2.650803304e-02 3.70 -1.808837895e-02 -1.808837895e-02 3.72 -1.198322243e-02 -1.198322243e-02 3.74 -7.669065041e-03 -7.669065041e-03 3.76 -4.698880425e-03 -4.698880425e-03 3.78 -2.717357908e-03 -2.717357908e-03 3.80 -1.454249259e-03 -1.454249259e-03 3.82 -7.025226243e-04 -7.025226243e-04 3.84 -2.969920732e-04 -2.969920732e-04 3.86 -1.054395155e-04 -1.054395155e-04 3.88 -2.963753622e-05 -2.963753622e-05 3.90 -6.035827701e-06 -6.035827701e-06 3.92 -7.741307051e-07 -7.741307051e-07 3.94 -4.941919442e-08 -4.941919442e-08 3.96 -1.024014389e-09 -1.024014389e-09 3.98 -2.895297865e-12 -2.895297865e-12 4.00 -1.418126971e-16 -1.418126971e-16 4.02 -1.959267301e-25 -1.959267301e-25 4.04 -4.306274410e-54 -4.306274410e-54 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 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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 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