# 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 = Hg2SSe # 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 2.028705110e+04 2.028705095e+04 0.90 1.769285326e+04 1.769285313e+04 0.92 1.546538552e+04 1.546538540e+04 0.94 1.355342138e+04 1.355342127e+04 0.96 1.191434692e+04 1.191434684e+04 0.98 1.051117322e+04 1.051117314e+04 1.00 9.309712633e+03 9.309712561e+03 1.02 8.275492971e+03 8.275492904e+03 1.04 7.375647289e+03 7.375647228e+03 1.06 6.583475460e+03 6.583475403e+03 1.08 5.880185641e+03 5.880185589e+03 1.10 5.254406370e+03 5.254406322e+03 1.12 4.698429885e+03 4.698429847e+03 1.14 4.204760229e+03 4.204760188e+03 1.16 3.765599130e+03 3.765599097e+03 1.18 3.373789484e+03 3.373789454e+03 1.20 3.023715998e+03 3.023715971e+03 1.22 2.711230762e+03 2.711230737e+03 1.24 2.433349259e+03 2.433349236e+03 1.26 2.187807867e+03 2.187807846e+03 1.28 1.972303926e+03 1.972303906e+03 1.30 1.784131864e+03 1.784131846e+03 1.32 1.620177900e+03 1.620177883e+03 1.34 1.477019729e+03 1.477019714e+03 1.36 1.351089208e+03 1.351089194e+03 1.38 1.238909804e+03 1.238909795e+03 1.40 1.137416087e+03 1.137416082e+03 1.42 1.044240089e+03 1.044240082e+03 1.44 9.577804625e+02 9.577804512e+02 1.46 8.771023347e+02 8.771023288e+02 1.48 8.017688633e+02 8.017688623e+02 1.50 7.316143265e+02 7.316143141e+02 1.52 6.665470430e+02 6.665470366e+02 1.54 6.064647324e+02 6.064647266e+02 1.56 5.512398633e+02 5.512398580e+02 1.58 5.007191832e+02 5.007191783e+02 1.60 4.547254999e+02 4.547254954e+02 1.62 4.130606786e+02 4.130606746e+02 1.64 3.755088032e+02 3.755088004e+02 1.66 3.418379734e+02 3.418379708e+02 1.68 3.117997848e+02 3.117997817e+02 1.70 2.851271720e+02 2.851271692e+02 1.72 2.615316742e+02 2.615316716e+02 1.74 2.407004790e+02 2.407004771e+02 1.76 2.222965389e+02 2.222965366e+02 1.78 2.059663147e+02 2.059663131e+02 1.80 1.913562816e+02 1.913562800e+02 1.82 1.781372541e+02 1.781372526e+02 1.84 1.660301137e+02 1.660301122e+02 1.86 1.548193400e+02 1.548193386e+02 1.88 1.443465615e+02 1.443465601e+02 1.90 1.344970532e+02 1.344970519e+02 1.92 1.251955541e+02 1.251955531e+02 1.94 1.164028580e+02 1.164028570e+02 1.96 1.081023644e+02 1.081023635e+02 1.98 1.002846394e+02 1.002846386e+02 2.00 9.294033327e+01 9.294033245e+01 2.02 8.605900825e+01 8.605900746e+01 2.04 7.962894187e+01 7.962894112e+01 2.06 7.363695616e+01 7.363695593e+01 2.08 6.806826409e+01 6.806826363e+01 2.10 6.290634029e+01 6.290634008e+01 2.12 5.813283244e+01 5.813283225e+01 2.14 5.372752584e+01 5.372752522e+01 2.16 4.966838346e+01 4.966838328e+01 2.18 4.593168663e+01 4.593168627e+01 2.20 4.249229779e+01 4.249229731e+01 2.22 3.932407049e+01 3.932407034e+01 2.24 3.640041623e+01 3.640041575e+01 2.26 3.369500707e+01 3.369500665e+01 2.28 3.118257346e+01 3.118257302e+01 2.30 2.883969209e+01 2.883969181e+01 2.32 2.664544350e+01 2.664544323e+01 2.34 2.458182431e+01 2.458182408e+01 2.36 2.263388305e+01 2.263388283e+01 2.38 2.078965531e+01 2.078965511e+01 2.40 1.903999364e+01 1.903999344e+01 2.42 1.737826226e+01 1.737826208e+01 2.44 1.579982735e+01 1.579982717e+01 2.46 1.430148985e+01 1.430148979e+01 2.48 1.288108589e+01 1.288108583e+01 2.50 1.153720144e+01 1.153720138e+01 2.52 1.026884348e+01 1.026884343e+01 2.54 9.075125709e+00 9.075125658e+00 2.56 7.955094699e+00 7.955094651e+00 2.58 6.907691943e+00 6.907691898e+00 2.60 5.931757779e+00 5.931757721e+00 2.62 5.026026424e+00 5.026026370e+00 2.64 4.189115736e+00 4.189115686e+00 2.66 3.419517119e+00 3.419517072e+00 2.68 2.715586348e+00 2.715586305e+00 2.70 2.075535538e+00 2.075535498e+00 2.72 1.497426475e+00 1.497426438e+00 2.74 9.791656385e-01 9.791655792e-01 2.76 5.185009989e-01 5.185009805e-01 2.78 1.130215224e-01 1.130215049e-01 2.80 -2.398411881e-01 -2.398412047e-01 2.82 -5.428078703e-01 -5.428078883e-01 2.84 -7.987433067e-01 -7.987433002e-01 2.86 -1.010644202e+00 -1.010644216e+00 2.88 -1.181623053e+00 -1.181623052e+00 2.90 -1.314887371e+00 -1.314887371e+00 2.92 -1.413714576e+00 -1.413714575e+00 2.94 -1.481422045e+00 -1.481422045e+00 2.96 -1.521332755e+00 -1.521332755e+00 2.98 -1.536736861e+00 -1.536736860e+00 3.00 -1.530850042e+00 -1.530850041e+00 3.02 -1.506769924e+00 -1.506769924e+00 3.04 -1.467432445e+00 -1.467432445e+00 3.06 -1.415570728e+00 -1.415570728e+00 3.08 -1.353679720e+00 -1.353679720e+00 3.10 -1.283990436e+00 -1.283990436e+00 3.12 -1.208457935e+00 -1.208457935e+00 3.14 -1.128766634e+00 -1.128766634e+00 3.16 -1.046354904e+00 -1.046354904e+00 3.18 -9.624574970e-01 -9.624574970e-01 3.20 -8.781593047e-01 -8.781593047e-01 3.22 -7.944484424e-01 -7.944484424e-01 3.24 -7.122538751e-01 -7.122538751e-01 3.26 -6.324571324e-01 -6.324571324e-01 3.28 -5.558804097e-01 -5.558804097e-01 3.30 -4.832660971e-01 -4.832660971e-01 3.32 -4.152610311e-01 -4.152610311e-01 3.34 -3.524044486e-01 -3.524044486e-01 3.36 -2.951130086e-01 -2.951130086e-01 3.38 -2.436629691e-01 -2.436629691e-01 3.40 -1.981752448e-01 -1.981752448e-01 3.42 -1.586093764e-01 -1.586093764e-01 3.44 -1.247693066e-01 -1.247693066e-01 3.46 -9.632087972e-02 -9.632087972e-02 3.48 -7.282015522e-02 -7.282015522e-02 3.50 -5.375085093e-02 -5.375085093e-02 3.52 -3.856680919e-02 -3.856680919e-02 3.54 -2.673204659e-02 -2.673204659e-02 3.56 -1.774868829e-02 -1.774868829e-02 3.58 -1.116492187e-02 -1.116492187e-02 3.60 -6.563590162e-03 -6.563590162e-03 3.62 -3.544578291e-03 -3.544578291e-03 3.64 -1.719620540e-03 -1.719620540e-03 3.66 -7.269927100e-04 -7.269927100e-04 3.68 -2.565298598e-04 -2.565298598e-04 3.70 -7.092453400e-05 -7.092453400e-05 3.72 -1.394863228e-05 -1.394863228e-05 3.74 -1.670354468e-06 -1.670354468e-06 3.76 -9.323618252e-08 -9.323618252e-08 3.78 -1.469686594e-09 -1.469686594e-09 3.80 -2.260383407e-12 -2.260383407e-12 3.82 -2.240201171e-17 -2.240201171e-17 3.84 -9.263858034e-29 -9.263858034e-29 3.86 -3.736128518e-80 -3.736128518e-80 3.88 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 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