# 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 = SSe2Zn # 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 2.426044366e+04 2.426044366e+04 0.90 2.115875703e+04 2.115875704e+04 0.92 1.849548755e+04 1.849548755e+04 0.94 1.620493659e+04 1.620493659e+04 0.96 1.423540737e+04 1.423540738e+04 0.98 1.254270826e+04 1.254270826e+04 1.00 1.108620097e+04 1.108620097e+04 1.02 9.827813742e+03 9.827813745e+03 1.04 8.733385058e+03 8.733385061e+03 1.06 7.775622016e+03 7.775622019e+03 1.08 6.934154113e+03 6.934154116e+03 1.10 6.193920247e+03 6.193920250e+03 1.12 5.542660841e+03 5.542660843e+03 1.14 4.968441437e+03 4.968441439e+03 1.16 4.459463208e+03 4.459463210e+03 1.18 4.005441531e+03 4.005441533e+03 1.20 3.598836192e+03 3.598836194e+03 1.22 3.234478068e+03 3.234478069e+03 1.24 2.908689678e+03 2.908689679e+03 1.26 2.618727890e+03 2.618727892e+03 1.28 2.361999433e+03 2.361999434e+03 1.30 2.135539057e+03 2.135539058e+03 1.32 1.935987734e+03 1.935987735e+03 1.34 1.759769198e+03 1.759769199e+03 1.36 1.603325908e+03 1.603325909e+03 1.38 1.463346800e+03 1.463346801e+03 1.40 1.336979591e+03 1.336979591e+03 1.42 1.222006817e+03 1.222006818e+03 1.44 1.116832919e+03 1.116832920e+03 1.46 1.020316700e+03 1.020316701e+03 1.48 9.316303497e+02 9.316303503e+02 1.50 8.501353969e+02 8.501353979e+02 1.52 7.752711576e+02 7.752711580e+02 1.54 7.065264628e+02 7.065264632e+02 1.56 6.434708247e+02 6.434708251e+02 1.58 5.857711512e+02 5.857711514e+02 1.60 5.331641963e+02 5.331641965e+02 1.62 4.854013753e+02 4.854013756e+02 1.64 4.422122021e+02 4.422122022e+02 1.66 4.033004157e+02 4.033004158e+02 1.68 3.683529078e+02 3.683529079e+02 1.70 3.370501614e+02 3.370501615e+02 1.72 3.090737605e+02 3.090737606e+02 1.74 2.841080104e+02 2.841080105e+02 1.76 2.618367922e+02 2.618367924e+02 1.78 2.419396655e+02 2.419396656e+02 1.80 2.240931829e+02 2.240931830e+02 1.82 2.079838069e+02 2.079838071e+02 1.84 1.933292910e+02 1.933292912e+02 1.86 1.798949046e+02 1.798949047e+02 1.88 1.674932039e+02 1.674932041e+02 1.90 1.559728312e+02 1.559728314e+02 1.92 1.452135406e+02 1.452135408e+02 1.94 1.351270681e+02 1.351270683e+02 1.96 1.256514299e+02 1.256514301e+02 1.98 1.167397518e+02 1.167397520e+02 2.00 1.083532877e+02 1.083532879e+02 2.02 1.004606272e+02 1.004606274e+02 2.04 9.303778863e+01 9.303778880e+01 2.06 8.606677352e+01 8.606677357e+01 2.08 7.953314179e+01 7.953314190e+01 2.10 7.342386827e+01 7.342386832e+01 2.12 6.772593779e+01 6.772593784e+01 2.14 6.242541293e+01 6.242541309e+01 2.16 5.750691884e+01 5.750691889e+01 2.18 5.295347816e+01 5.295347826e+01 2.20 4.874649024e+01 4.874649038e+01 2.22 4.486575548e+01 4.486575553e+01 2.24 4.128958021e+01 4.128958035e+01 2.26 3.799496655e+01 3.799496669e+01 2.28 3.495793473e+01 3.495793486e+01 2.30 3.215398757e+01 3.215398765e+01 2.32 2.955873201e+01 2.955873209e+01 2.34 2.714864316e+01 2.714864323e+01 2.36 2.490190006e+01 2.490190013e+01 2.38 2.279916790e+01 2.279916797e+01 2.40 2.082415469e+01 2.082415475e+01 2.42 1.896380747e+01 1.896380753e+01 2.44 1.720815350e+01 1.720815356e+01 2.46 1.554995916e+01 1.554995919e+01 2.48 1.398434464e+01 1.398434467e+01 2.50 1.250825831e+01 1.250825833e+01 2.52 1.111973245e+01 1.111973248e+01 2.54 9.817157973e+00 9.817157997e+00 2.56 8.598864259e+00 8.598864282e+00 2.58 7.463015734e+00 7.463015755e+00 2.60 6.407624400e+00 6.407624418e+00 2.62 5.430555840e+00 5.430555857e+00 2.64 4.529526610e+00 4.529526625e+00 2.66 3.702103821e+00 3.702103836e+00 2.68 2.945707761e+00 2.945707775e+00 2.70 2.257618263e+00 2.257618276e+00 2.72 1.634985250e+00 1.634985262e+00 2.74 1.074844103e+00 1.074844127e+00 2.76 5.741346799e-01 5.741346938e-01 2.78 1.297277831e-01 1.297277959e-01 2.80 -2.615457827e-01 -2.615457710e-01 2.82 -6.028605969e-01 -6.028605874e-01 2.84 -8.973585778e-01 -8.973585743e-01 2.86 -1.148110362e+00 -1.148110354e+00 2.88 -1.358076697e+00 -1.358076697e+00 2.90 -1.530075298e+00 -1.530075298e+00 2.92 -1.666758367e+00 -1.666758366e+00 2.94 -1.770604312e+00 -1.770604311e+00 2.96 -1.843930456e+00 -1.843930456e+00 2.98 -1.888928860e+00 -1.888928860e+00 3.00 -1.907723611e+00 -1.907723611e+00 3.02 -1.902440644e+00 -1.902440644e+00 3.04 -1.875273260e+00 -1.875273260e+00 3.06 -1.828522566e+00 -1.828522566e+00 3.08 -1.764598325e+00 -1.764598325e+00 3.10 -1.685983835e+00 -1.685983835e+00 3.12 -1.595187016e+00 -1.595187016e+00 3.14 -1.494699313e+00 -1.494699313e+00 3.16 -1.386965417e+00 -1.386965417e+00 3.18 -1.274356237e+00 -1.274356237e+00 3.20 -1.159141232e+00 -1.159141232e+00 3.22 -1.043459964e+00 -1.043459964e+00 3.24 -9.292934658e-01 -9.292934658e-01 3.26 -8.184361940e-01 -8.184361940e-01 3.28 -7.124694402e-01 -7.124694402e-01 3.30 -6.127371930e-01 -6.127371930e-01 3.32 -5.203255641e-01 -5.203255641e-01 3.34 -4.360470074e-01 -4.360470074e-01 3.36 -3.604306736e-01 -3.604306736e-01 3.38 -2.937203693e-01 -2.937203693e-01 3.40 -2.358816885e-01 -2.358816885e-01 3.42 -1.866199199e-01 -1.866199199e-01 3.44 -1.454101763e-01 -1.454101763e-01 3.46 -1.115406459e-01 -1.115406459e-01 3.48 -8.416862570e-02 -8.416862570e-02 3.50 -6.238675039e-02 -6.238675039e-02 3.52 -4.529344042e-02 -4.529344042e-02 3.54 -3.205755912e-02 -3.205755912e-02 3.56 -2.196425194e-02 -2.196425194e-02 3.58 -1.443006351e-02 -1.443006351e-02 3.60 -8.984017869e-03 -8.984017869e-03 3.62 -5.226909169e-03 -5.226909169e-03 3.64 -2.794108224e-03 -2.794108224e-03 3.66 -1.342854812e-03 -1.342854812e-03 3.68 -5.633750633e-04 -5.633750633e-04 3.70 -1.979433256e-04 -1.979433256e-04 3.72 -5.483851749e-05 -5.483851749e-05 3.74 -1.093647312e-05 -1.093647312e-05 3.76 -1.358863182e-06 -1.358863182e-06 3.78 -8.244300741e-08 -8.244300741e-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 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