# 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 = SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 # composition = Hg2STe # 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 1.541919731e+04 1.541919731e+04 0.96 1.356476739e+04 1.356476739e+04 0.98 1.197405088e+04 1.197405088e+04 1.00 1.060425541e+04 1.060425541e+04 1.02 9.417342618e+03 9.417342618e+03 1.04 8.383251938e+03 8.383251938e+03 1.06 7.478954839e+03 7.478954839e+03 1.08 6.684592016e+03 6.684592016e+03 1.10 5.982746241e+03 5.982746241e+03 1.12 5.359096697e+03 5.359096697e+03 1.14 4.802507959e+03 4.802507959e+03 1.16 4.304722581e+03 4.304722581e+03 1.18 3.859425862e+03 3.859425862e+03 1.20 3.462015859e+03 3.462015859e+03 1.22 3.108770100e+03 3.108770100e+03 1.24 2.795795050e+03 2.795795050e+03 1.26 2.518846982e+03 2.518846982e+03 1.28 2.273807886e+03 2.273807886e+03 1.30 2.057145266e+03 2.057145266e+03 1.32 1.865771828e+03 1.865771828e+03 1.34 1.696657940e+03 1.696657940e+03 1.36 1.546796997e+03 1.546796997e+03 1.38 1.413334563e+03 1.413334563e+03 1.40 1.293732513e+03 1.293732513e+03 1.42 1.185881467e+03 1.185881467e+03 1.44 1.088031813e+03 1.088031813e+03 1.46 9.987001832e+02 9.987001832e+02 1.48 9.166635168e+02 9.166635168e+02 1.50 8.409259107e+02 8.409259107e+02 1.52 7.707094354e+02 7.707094354e+02 1.54 7.055040734e+02 7.055040734e+02 1.56 6.450418139e+02 6.450418139e+02 1.58 5.891662525e+02 5.891662525e+02 1.60 5.377335945e+02 5.377335945e+02 1.62 4.905870725e+02 4.905870725e+02 1.64 4.475563543e+02 4.475563543e+02 1.66 4.084582801e+02 4.084582801e+02 1.68 3.730947938e+02 3.730947938e+02 1.70 3.412487938e+02 3.412487938e+02 1.72 3.126793606e+02 3.126793606e+02 1.74 2.871172666e+02 2.871172666e+02 1.76 2.642646968e+02 2.642646968e+02 1.78 2.438040916e+02 2.438040916e+02 1.80 2.254162964e+02 2.254162964e+02 1.82 2.088050520e+02 2.088050520e+02 1.84 1.937203995e+02 1.937203995e+02 1.86 1.799683809e+02 1.799683809e+02 1.88 1.673992533e+02 1.673992533e+02 1.90 1.558849259e+02 1.558849259e+02 1.92 1.453034378e+02 1.453034378e+02 1.94 1.355336257e+02 1.355336257e+02 1.96 1.264583880e+02 1.264583880e+02 1.98 1.179746992e+02 1.179746992e+02 2.00 1.100046769e+02 1.100046769e+02 2.02 1.025003552e+02 1.025003552e+02 2.04 9.543731218e+01 9.543731218e+01 2.06 8.880140420e+01 8.880140420e+01 2.08 8.257951751e+01 8.257951751e+01 2.10 7.675717246e+01 7.675717246e+01 2.12 7.131830304e+01 7.131830304e+01 2.14 6.624521413e+01 6.624521413e+01 2.16 6.151860971e+01 6.151860971e+01 2.18 5.711771733e+01 5.711771733e+01 2.20 5.302053409e+01 5.302053409e+01 2.22 4.920421560e+01 4.920421560e+01 2.24 4.564561648e+01 4.564561648e+01 2.26 4.232196580e+01 4.232196580e+01 2.28 3.921162148e+01 3.921162148e+01 2.30 3.629480125e+01 3.629480125e+01 2.32 3.355415367e+01 3.355415367e+01 2.34 3.097504485e+01 3.097504485e+01 2.36 2.854552112e+01 2.854552112e+01 2.38 2.625602804e+01 2.625602804e+01 2.40 2.409899967e+01 2.409899967e+01 2.42 2.206832031e+01 2.206832031e+01 2.44 2.015863450e+01 2.015863450e+01 2.46 1.836471469e+01 1.836471469e+01 2.48 1.668117461e+01 1.668117461e+01 2.50 1.510249253e+01 1.510249253e+01 2.52 1.362311740e+01 1.362311740e+01 2.54 1.223758057e+01 1.223758057e+01 2.56 1.094062321e+01 1.094062321e+01 2.58 9.727336785e+00 9.727336785e+00 2.60 8.593301663e+00 8.593301663e+00 2.62 7.534700635e+00 7.534700635e+00 2.64 6.548376684e+00 6.548376684e+00 2.66 5.631804959e+00 5.631804959e+00 2.68 4.782964418e+00 4.782964418e+00 2.70 4.000129165e+00 4.000129165e+00 2.72 3.281642211e+00 3.281642211e+00 2.74 2.625751373e+00 2.625751373e+00 2.76 2.030544856e+00 2.030544856e+00 2.78 1.493950645e+00 1.493950645e+00 2.80 1.013744926e+00 1.013744926e+00 2.82 5.875545591e-01 5.875545591e-01 2.84 2.128596015e-01 2.128596015e-01 2.86 -1.130014838e-01 -1.130014838e-01 2.88 -3.928234317e-01 -3.928234317e-01 2.90 -6.295222585e-01 -6.295222585e-01 2.92 -8.261195256e-01 -8.261195256e-01 2.94 -9.857225279e-01 -9.857225279e-01 2.96 -1.111500239e+00 -1.111500239e+00 2.98 -1.206654960e+00 -1.206654960e+00 3.00 -1.274389792e+00 -1.274389792e+00 3.02 -1.317872287e+00 -1.317872287e+00 3.04 -1.340194927e+00 -1.340194927e+00 3.06 -1.344333485e+00 -1.344333485e+00 3.08 -1.333104790e+00 -1.333104790e+00 3.10 -1.309126008e+00 -1.309126008e+00 3.12 -1.274778163e+00 -1.274778163e+00 3.14 -1.232177248e+00 -1.232177248e+00 3.16 -1.183156737e+00 -1.183156737e+00 3.18 -1.129265330e+00 -1.129265330e+00 3.20 -1.071783012e+00 -1.071783012e+00 3.22 -1.011756453e+00 -1.011756453e+00 3.24 -9.500510942e-01 -9.500510942e-01 3.26 -8.874120204e-01 -8.874120204e-01 3.28 -8.245204403e-01 -8.245204403e-01 3.30 -7.620303528e-01 -7.620303528e-01 3.32 -7.005750268e-01 -7.005750268e-01 3.34 -6.407459855e-01 -6.407459855e-01 3.36 -5.830602883e-01 -5.830602883e-01 3.38 -5.279325101e-01 -5.279325101e-01 3.40 -4.756576144e-01 -4.756576144e-01 3.42 -4.264052375e-01 -4.264052375e-01 3.44 -3.802260685e-01 -3.802260685e-01 3.46 -3.370702271e-01 -3.370702271e-01 3.48 -2.968167756e-01 -2.968167756e-01 3.50 -2.593123881e-01 -2.593123881e-01 3.52 -2.244143357e-01 -2.244143357e-01 3.54 -1.920291181e-01 -1.920291181e-01 3.56 -1.621354013e-01 -1.621354013e-01 3.58 -1.347816513e-01 -1.347816513e-01 3.60 -1.100577322e-01 -1.100577322e-01 3.62 -8.805321595e-02 -8.805321595e-02 3.64 -6.882202750e-02 -6.882202750e-02 3.66 -5.236366479e-02 -5.236366479e-02 3.68 -3.861635001e-02 -3.861635001e-02 3.70 -2.745504432e-02 -2.745504432e-02 3.72 -1.869250014e-02 -1.869250014e-02 3.74 -1.208399134e-02 -1.208399134e-02 3.76 -7.336624757e-03 -7.336624757e-03 3.78 -4.123897634e-03 -4.123897634e-03 3.80 -2.105529194e-03 -2.105529194e-03 3.82 -9.514255965e-04 -9.514255965e-04 3.84 -3.669305276e-04 -3.669305276e-04 3.86 -1.146235034e-04 -1.146235034e-04 3.88 -2.682135055e-05 -2.682135055e-05 3.90 -4.159570854e-06 -4.159570854e-06 3.92 -3.490153725e-07 -3.490153725e-07 3.94 -1.102375837e-08 -1.102375837e-08 3.96 -6.389815484e-11 -6.389815484e-11 3.98 -1.303169326e-14 -1.303169326e-14 4.00 -7.475579349e-22 -7.475579349e-22 4.02 -1.629049471e-42 -1.629049471e-42 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