# 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 = CdS2Te # 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 2.121310806e+04 2.121310804e+04 0.96 1.859735103e+04 1.859735102e+04 0.98 1.635186465e+04 1.635186464e+04 1.00 1.442935545e+04 1.442935544e+04 1.02 1.278595850e+04 1.278595849e+04 1.04 1.137659214e+04 1.137659213e+04 1.06 1.015635513e+04 1.015635512e+04 1.08 9.087299373e+03 9.087299364e+03 1.10 8.144055455e+03 8.144055448e+03 1.12 7.309579314e+03 7.309579307e+03 1.14 6.569863759e+03 6.569863752e+03 1.16 5.912285634e+03 5.912285629e+03 1.18 5.325146353e+03 5.325146348e+03 1.20 4.797784048e+03 4.797784042e+03 1.22 4.321371098e+03 4.321371093e+03 1.24 3.890069753e+03 3.890069746e+03 1.26 3.500649617e+03 3.500649613e+03 1.28 3.150889689e+03 3.150889685e+03 1.30 2.838575275e+03 2.838575272e+03 1.32 2.561133738e+03 2.561133734e+03 1.34 2.315687666e+03 2.315687662e+03 1.36 2.099199382e+03 2.099199378e+03 1.38 1.908577035e+03 1.908577032e+03 1.40 1.740699015e+03 1.740699012e+03 1.42 1.592349949e+03 1.592349946e+03 1.44 1.460227393e+03 1.460227388e+03 1.46 1.341243980e+03 1.341243973e+03 1.48 1.232879323e+03 1.232879314e+03 1.50 1.133211363e+03 1.133211359e+03 1.52 1.040821804e+03 1.040821800e+03 1.54 9.547553306e+02 9.547553259e+02 1.56 8.744329905e+02 8.744329828e+02 1.58 7.995407256e+02 7.995407242e+02 1.60 7.299123418e+02 7.299123403e+02 1.62 6.654208153e+02 6.654208140e+02 1.64 6.059313055e+02 6.059313041e+02 1.66 5.513018608e+02 5.513018595e+02 1.68 5.013910296e+02 5.013910284e+02 1.70 4.560599737e+02 4.560599725e+02 1.72 4.151645904e+02 4.151645893e+02 1.74 3.785382862e+02 3.785382852e+02 1.76 3.459744535e+02 3.459744523e+02 1.78 3.172167028e+02 3.172167017e+02 1.80 2.919545757e+02 2.919545747e+02 1.82 2.698226092e+02 2.698226085e+02 1.84 2.504053421e+02 2.504053412e+02 1.86 2.332529524e+02 2.332529515e+02 1.88 2.179118961e+02 2.179118955e+02 1.90 2.039694825e+02 2.039694819e+02 1.92 1.910981564e+02 1.910981558e+02 1.94 1.790735325e+02 1.790735320e+02 1.96 1.677559452e+02 1.677559447e+02 1.98 1.570620889e+02 1.570620884e+02 2.00 1.469452547e+02 1.469452543e+02 2.02 1.373790710e+02 1.373790708e+02 2.04 1.283475171e+02 1.283475169e+02 2.06 1.198397070e+02 1.198397068e+02 2.08 1.118455602e+02 1.118455601e+02 2.10 1.043533881e+02 1.043533880e+02 2.12 9.734923459e+01 9.734923448e+01 2.14 9.081663854e+01 9.081663845e+01 2.16 8.473645158e+01 8.473645154e+01 2.18 7.908672279e+01 7.908672275e+01 2.20 7.384268759e+01 7.384268756e+01 2.22 6.897690248e+01 6.897690246e+01 2.24 6.445958036e+01 6.445958037e+01 2.26 6.025917655e+01 6.025917654e+01 2.28 5.634326141e+01 5.634326142e+01 2.30 5.267968770e+01 5.267968773e+01 2.32 4.923798270e+01 4.923798273e+01 2.34 4.599081301e+01 4.599081308e+01 2.36 4.291526558e+01 4.291526562e+01 2.38 3.999362468e+01 3.999362472e+01 2.40 3.721335190e+01 3.721335197e+01 2.42 3.456613211e+01 3.456613215e+01 2.44 3.204621429e+01 3.204621436e+01 2.46 2.964874652e+01 2.964874655e+01 2.48 2.736886751e+01 2.736886755e+01 2.50 2.520157047e+01 2.520157051e+01 2.52 2.314181173e+01 2.314181177e+01 2.54 2.118463243e+01 2.118463246e+01 2.56 1.932529570e+01 1.932529573e+01 2.58 1.755943960e+01 1.755943963e+01 2.60 1.588323029e+01 1.588323028e+01 2.62 1.429349018e+01 1.429349018e+01 2.64 1.278776833e+01 1.278776833e+01 2.66 1.136431892e+01 1.136431892e+01 2.68 1.002197116e+01 1.002197116e+01 2.70 8.759909563e+00 8.759909561e+00 2.72 7.577430047e+00 7.577430045e+00 2.74 6.473756890e+00 6.473756902e+00 2.76 5.447962978e+00 5.447962989e+00 2.78 4.498957668e+00 4.498957678e+00 2.80 3.625485312e+00 3.625485322e+00 2.82 2.826116852e+00 2.826116861e+00 2.84 2.099239910e+00 2.099239918e+00 2.86 1.443049849e+00 1.443049857e+00 2.88 8.555423574e-01 8.555423629e-01 2.90 3.345072452e-01 3.345072385e-01 2.92 -1.224748204e-01 -1.224748152e-01 2.94 -5.180337472e-01 -5.180337422e-01 2.96 -8.550085327e-01 -8.550085335e-01 2.98 -1.136442516e+00 -1.136442524e+00 3.00 -1.365574779e+00 -1.365574782e+00 3.02 -1.545827548e+00 -1.545827549e+00 3.04 -1.680788771e+00 -1.680788771e+00 3.06 -1.774190435e+00 -1.774190435e+00 3.08 -1.829881051e+00 -1.829881051e+00 3.10 -1.851793141e+00 -1.851793141e+00 3.12 -1.843905354e+00 -1.843905354e+00 3.14 -1.810199530e+00 -1.810199530e+00 3.16 -1.754613253e+00 -1.754613253e+00 3.18 -1.680988847e+00 -1.680988847e+00 3.20 -1.593020181e+00 -1.593020181e+00 3.22 -1.494199234e+00 -1.494199234e+00 3.24 -1.387764921e+00 -1.387764921e+00 3.26 -1.276657282e+00 -1.276657282e+00 3.28 -1.163480634e+00 -1.163480634e+00 3.30 -1.050479526e+00 -1.050479526e+00 3.32 -9.395311233e-01 -9.395311233e-01 3.34 -8.321566069e-01 -8.321566069e-01 3.36 -7.295520462e-01 -7.295520462e-01 3.38 -6.326357556e-01 -6.326357556e-01 3.40 -5.421046880e-01 -5.421046880e-01 3.42 -4.584882177e-01 -4.584882177e-01 3.44 -3.821862939e-01 -3.821862939e-01 3.46 -3.134835733e-01 -3.134835733e-01 3.48 -2.525424342e-01 -2.525424342e-01 3.50 -1.993892891e-01 -1.993892891e-01 3.52 -1.539080832e-01 -1.539080832e-01 3.54 -1.158403636e-01 -1.158403636e-01 3.56 -8.478210475e-02 -8.478210475e-02 3.58 -6.017671956e-02 -6.017671956e-02 3.60 -4.131744237e-02 -4.131744237e-02 3.62 -2.737448323e-02 -2.737448323e-02 3.64 -1.745078583e-02 -1.745078583e-02 3.66 -1.065616475e-02 -1.065616475e-02 3.68 -6.182494795e-03 -6.182494795e-03 3.70 -3.359286179e-03 -3.359286179e-03 3.72 -1.671581228e-03 -1.671581228e-03 3.74 -7.389448865e-04 -7.389448865e-04 3.76 -2.792080243e-04 -2.792080243e-04 3.78 -8.564517460e-05 -8.564517460e-05 3.80 -1.978859963e-05 -1.978859963e-05 3.82 -3.068481737e-06 -3.068481737e-06 3.84 -2.645801589e-07 -2.645801589e-07 3.86 -9.134975865e-09 -9.134975865e-09 3.88 -6.729164682e-11 -6.729164682e-11 3.90 -2.663868584e-14 -2.663868584e-14 3.92 -1.380614327e-20 -1.380614327e-20 3.94 -4.139661467e-36 -4.139661467e-36 3.96 -1.245324126e-137 -1.245324126e-137 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 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 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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