# 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 = Hg2SZn # 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 1.706042915e+04 1.706042910e+04 0.88 1.485503399e+04 1.485503394e+04 0.90 1.296719936e+04 1.296719932e+04 0.92 1.134416368e+04 1.134416364e+04 0.94 9.949665314e+03 9.949665285e+03 0.96 8.754527339e+03 8.754527313e+03 0.98 7.729164082e+03 7.729164058e+03 1.00 6.844167698e+03 6.844167675e+03 1.02 6.073689105e+03 6.073689085e+03 1.04 5.397572018e+03 5.397571999e+03 1.06 4.801679385e+03 4.801679367e+03 1.08 4.275505490e+03 4.275505477e+03 1.10 3.810682295e+03 3.810682281e+03 1.12 3.400433635e+03 3.400433625e+03 1.14 3.038291078e+03 3.038291066e+03 1.16 2.717780387e+03 2.717780378e+03 1.18 2.433377403e+03 2.433377394e+03 1.20 2.181139912e+03 2.181139904e+03 1.22 1.958147859e+03 1.958147852e+03 1.24 1.761774164e+03 1.761774158e+03 1.26 1.589471167e+03 1.589471161e+03 1.28 1.438658682e+03 1.438658676e+03 1.30 1.306583669e+03 1.306583664e+03 1.32 1.190371593e+03 1.190371588e+03 1.34 1.087241515e+03 1.087241513e+03 1.36 9.947297215e+02 9.947297194e+02 1.38 9.108205664e+02 9.108205659e+02 1.40 8.339954902e+02 8.339954891e+02 1.42 7.632207953e+02 7.632207949e+02 1.44 6.977897815e+02 6.977897792e+02 1.46 6.371641805e+02 6.371641803e+02 1.48 5.809603593e+02 5.809603571e+02 1.50 5.289499283e+02 5.289499263e+02 1.52 4.809956143e+02 4.809956125e+02 1.54 4.369733305e+02 4.369733289e+02 1.56 3.967393269e+02 3.967393254e+02 1.58 3.601270008e+02 3.601269995e+02 1.60 3.269493360e+02 3.269493349e+02 1.62 2.970029242e+02 2.970029232e+02 1.64 2.700727700e+02 2.700727693e+02 1.66 2.459367359e+02 2.459367352e+02 1.68 2.243688424e+02 2.243688416e+02 1.70 2.051416375e+02 2.051416368e+02 1.72 1.880273964e+02 1.880273957e+02 1.74 1.727967148e+02 1.727967144e+02 1.76 1.592161412e+02 1.592161408e+02 1.78 1.470495821e+02 1.470495817e+02 1.80 1.360672934e+02 1.360672931e+02 1.82 1.260630822e+02 1.260630819e+02 1.84 1.168719646e+02 1.168719644e+02 1.86 1.083756428e+02 1.083756425e+02 1.88 1.004904314e+02 1.004904312e+02 1.90 9.314999188e+01 9.314999171e+01 1.92 8.629870388e+01 8.629870371e+01 1.94 7.989259771e+01 7.989259756e+01 1.96 7.389969444e+01 7.389969430e+01 1.98 6.829751339e+01 6.829751326e+01 2.00 6.306847659e+01 6.306847656e+01 2.02 5.819628495e+01 5.819628492e+01 2.04 5.366493240e+01 5.366493229e+01 2.06 4.945883454e+01 4.945883451e+01 2.08 4.556283668e+01 4.556283662e+01 2.10 4.196187602e+01 4.196187600e+01 2.12 3.864039387e+01 3.864039385e+01 2.14 3.558181224e+01 3.558181224e+01 2.16 3.276834738e+01 3.276834730e+01 2.18 3.018112697e+01 3.018112690e+01 2.20 2.780046119e+01 2.780046116e+01 2.22 2.560622784e+01 2.560622783e+01 2.24 2.357838323e+01 2.357838318e+01 2.26 2.169757668e+01 2.169757665e+01 2.28 1.994582394e+01 1.994582392e+01 2.30 1.830714539e+01 1.830714537e+01 2.32 1.676805436e+01 1.676805434e+01 2.34 1.531779288e+01 1.531779286e+01 2.36 1.394828234e+01 1.394828232e+01 2.38 1.265385496e+01 1.265385494e+01 2.40 1.143085343e+01 1.143085344e+01 2.42 1.027709499e+01 1.027709499e+01 2.44 9.191197003e+00 9.191197007e+00 2.46 8.171973580e+00 8.171973583e+00 2.48 7.218152588e+00 7.218152590e+00 2.50 6.328350953e+00 6.328350955e+00 2.52 5.501091376e+00 5.501091376e+00 2.54 4.734798583e+00 4.734798574e+00 2.56 4.027791947e+00 4.027791939e+00 2.58 3.378279268e+00 3.378279260e+00 2.60 2.784352329e+00 2.784352322e+00 2.62 2.243984390e+00 2.243984383e+00 2.64 1.755029986e+00 1.755029979e+00 2.66 1.315227407e+00 1.315227401e+00 2.68 9.222042642e-01 9.222042702e-01 2.70 5.734862094e-01 5.734862165e-01 2.72 2.665099863e-01 2.665099849e-01 2.74 -1.359875835e-03 -1.359882772e-03 2.76 -2.328099015e-01 -2.328099021e-01 2.78 -4.305519668e-01 -4.305519678e-01 2.80 -5.972934970e-01 -5.972934965e-01 2.82 -7.357036319e-01 -7.357036315e-01 2.84 -8.483772273e-01 -8.483772270e-01 2.86 -9.377973302e-01 -9.377973300e-01 2.88 -1.006299450e+00 -1.006299449e+00 2.90 -1.056040762e+00 -1.056040762e+00 2.92 -1.088978617e+00 -1.088978617e+00 2.94 -1.106863124e+00 -1.106863124e+00 2.96 -1.111248159e+00 -1.111248159e+00 2.98 -1.103523050e+00 -1.103523050e+00 3.00 -1.084962925e+00 -1.084962925e+00 3.02 -1.056789172e+00 -1.056789172e+00 3.04 -1.020224533e+00 -1.020224533e+00 3.06 -9.765242683e-01 -9.765242683e-01 3.08 -9.269714182e-01 -9.269714182e-01 3.10 -8.728416425e-01 -8.728416425e-01 3.12 -8.153602591e-01 -8.153602591e-01 3.14 -7.556724214e-01 -7.556724214e-01 3.16 -6.948288417e-01 -6.948288417e-01 3.18 -6.337794067e-01 -6.337794067e-01 3.20 -5.733708330e-01 -5.733708330e-01 3.22 -5.143479401e-01 -5.143479401e-01 3.24 -4.573582878e-01 -4.573582878e-01 3.26 -4.029592900e-01 -4.029592900e-01 3.28 -3.516261107e-01 -3.516261107e-01 3.30 -3.037578957e-01 -3.037578957e-01 3.32 -2.596795930e-01 -2.596795930e-01 3.34 -2.196373066e-01 -2.196373066e-01 3.36 -1.837872435e-01 -1.837872435e-01 3.38 -1.521815394e-01 -1.521815394e-01 3.40 -1.247569331e-01 -1.247569331e-01 3.42 -1.013321426e-01 -1.013321426e-01 3.44 -8.161672786e-02 -8.161672786e-02 3.46 -6.523129578e-02 -6.523129578e-02 3.48 -5.173803946e-02 -5.173803946e-02 3.50 -4.067971237e-02 -4.067971237e-02 3.52 -3.162250901e-02 -3.162250901e-02 3.54 -2.419473829e-02 -2.419473829e-02 3.56 -1.811066697e-02 -1.811066697e-02 3.58 -1.317061418e-02 -1.317061418e-02 3.60 -9.236989668e-03 -9.236989668e-03 3.62 -6.199030907e-03 -6.199030907e-03 3.64 -3.945510223e-03 -3.945510223e-03 3.66 -2.355143023e-03 -2.355143023e-03 3.68 -1.299441162e-03 -1.299441162e-03 3.70 -6.500370679e-04 -6.500370679e-04 3.72 -2.871971364e-04 -2.871971364e-04 3.74 -1.080522631e-04 -1.080522631e-04 3.76 -3.285168781e-05 -3.285168781e-05 3.78 -7.466474049e-06 -7.466474049e-06 3.80 -1.123763355e-06 -1.123763355e-06 3.82 -9.175944899e-08 -9.175944899e-08 3.84 -2.856711708e-09 -2.856711708e-09 3.86 -1.703314006e-11 -1.703314006e-11 3.88 -4.132729198e-15 -4.132729198e-15 3.90 -5.193287909e-22 -5.193287909e-22 3.92 -2.095318959e-40 -2.095318959e-40 3.94 -7.309167291e-242 -7.309167291e-242 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 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