# 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 = CdSe2Te # 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 2.153919251e+04 2.153919253e+04 0.96 1.890809807e+04 1.890809808e+04 0.98 1.663555408e+04 1.663555409e+04 1.00 1.467347786e+04 1.467347787e+04 1.02 1.298083616e+04 1.298083617e+04 1.04 1.152340112e+04 1.152340113e+04 1.06 1.026877304e+04 1.026877304e+04 1.08 9.184394654e+03 9.184394660e+03 1.10 8.238288924e+03 8.238288929e+03 1.12 7.402974343e+03 7.402974348e+03 1.14 6.659665113e+03 6.659665118e+03 1.16 5.996024289e+03 5.996024294e+03 1.18 5.402752773e+03 5.402752776e+03 1.20 4.872409446e+03 4.872409448e+03 1.22 4.397805393e+03 4.397805394e+03 1.24 3.971421799e+03 3.971421799e+03 1.26 3.586333935e+03 3.586333936e+03 1.28 3.237533759e+03 3.237533760e+03 1.30 2.922179827e+03 2.922179828e+03 1.32 2.638413754e+03 2.638413755e+03 1.34 2.384434428e+03 2.384434428e+03 1.36 2.158338155e+03 2.158338156e+03 1.38 1.958072899e+03 1.958072899e+03 1.40 1.781381608e+03 1.781381609e+03 1.42 1.625806969e+03 1.625806970e+03 1.44 1.488732632e+03 1.488732629e+03 1.46 1.367403196e+03 1.367403188e+03 1.48 1.258970544e+03 1.258970532e+03 1.50 1.160699713e+03 1.160699712e+03 1.52 1.070314268e+03 1.070314265e+03 1.54 9.862280511e+02 9.862280467e+02 1.56 9.074943789e+02 9.074943669e+02 1.58 8.336267774e+02 8.336267775e+02 1.60 7.644228915e+02 7.644228916e+02 1.62 6.997875007e+02 6.997875007e+02 1.64 6.396346362e+02 6.396346361e+02 1.66 5.838687581e+02 5.838687580e+02 1.68 5.323842386e+02 5.323842384e+02 1.70 4.850651144e+02 4.850651141e+02 1.72 4.417855249e+02 4.417855246e+02 1.74 4.024110095e+02 4.024110090e+02 1.76 3.667979413e+02 3.667979408e+02 1.78 3.347886781e+02 3.347886777e+02 1.80 3.062034753e+02 3.062034748e+02 1.82 2.808334203e+02 2.808334198e+02 1.84 2.584371914e+02 2.584371909e+02 1.86 2.387405443e+02 2.387405438e+02 1.88 2.214376746e+02 2.214376742e+02 1.90 2.061955712e+02 2.061955708e+02 1.92 1.926637565e+02 1.926637561e+02 1.94 1.804925685e+02 1.804925682e+02 1.96 1.693614470e+02 1.693614468e+02 1.98 1.590119295e+02 1.590119293e+02 2.00 1.492706585e+02 1.492706584e+02 2.02 1.400461993e+02 1.400461993e+02 2.04 1.313005849e+02 1.313005849e+02 2.06 1.230183602e+02 1.230183602e+02 2.08 1.151896765e+02 1.151896765e+02 2.10 1.078046282e+02 1.078046282e+02 2.12 1.008520661e+02 1.008520662e+02 2.14 9.431939875e+01 9.431939883e+01 2.16 8.819248931e+01 8.819248932e+01 2.18 8.245559387e+01 8.245559395e+01 2.20 7.709136358e+01 7.709136359e+01 2.22 7.208092619e+01 7.208092622e+01 2.24 6.740406758e+01 6.740406774e+01 2.26 6.303951966e+01 6.303951969e+01 2.28 5.896534570e+01 5.896534581e+01 2.30 5.515939491e+01 5.515939503e+01 2.32 5.159975946e+01 5.159975958e+01 2.34 4.826516164e+01 4.826516184e+01 2.36 4.513521848e+01 4.513521864e+01 2.38 4.219061235e+01 4.219061246e+01 2.40 3.941329635e+01 3.941329654e+01 2.42 3.678685673e+01 3.678685686e+01 2.44 3.429698437e+01 3.429698455e+01 2.46 3.193181975e+01 3.193181984e+01 2.48 2.968194941e+01 2.968194949e+01 2.50 2.753998911e+01 2.753998920e+01 2.52 2.549988247e+01 2.549988255e+01 2.54 2.355623238e+01 2.355623246e+01 2.56 2.170397095e+01 2.170397103e+01 2.58 1.993839387e+01 1.993839394e+01 2.60 1.825533792e+01 1.825533793e+01 2.62 1.665133593e+01 1.665133593e+01 2.64 1.512370529e+01 1.512370529e+01 2.66 1.367054151e+01 1.367054151e+01 2.68 1.229059743e+01 1.229059744e+01 2.70 1.098306491e+01 1.098306491e+01 2.72 9.747324850e+00 9.747324856e+00 2.74 8.582755329e+00 8.582755359e+00 2.76 7.488645612e+00 7.488645640e+00 2.78 6.464182686e+00 6.464182713e+00 2.80 5.508451137e+00 5.508451162e+00 2.82 4.620426545e+00 4.620426568e+00 2.84 3.798966941e+00 3.798966962e+00 2.86 3.042804611e+00 3.042804631e+00 2.88 2.350538563e+00 2.350538585e+00 2.90 1.720627628e+00 1.720627621e+00 2.92 1.151384717e+00 1.151384737e+00 2.94 6.409722164e-01 6.409722356e-01 2.96 1.873985236e-01 1.873985263e-01 2.98 -2.114836626e-01 -2.114836782e-01 3.00 -5.579772154e-01 -5.579772161e-01 3.02 -8.545383274e-01 -8.545383293e-01 3.04 -1.103771907e+00 -1.103771909e+00 3.06 -1.308424376e+00 -1.308424377e+00 3.08 -1.471373380e+00 -1.471373381e+00 3.10 -1.595614384e+00 -1.595614385e+00 3.12 -1.684243800e+00 -1.684243801e+00 3.14 -1.740438511e+00 -1.740438511e+00 3.16 -1.767431655e+00 -1.767431655e+00 3.18 -1.768484695e+00 -1.768484695e+00 3.20 -1.746855882e+00 -1.746855882e+00 3.22 -1.705765443e+00 -1.705765443e+00 3.24 -1.648358014e+00 -1.648358014e+00 3.26 -1.577663126e+00 -1.577663126e+00 3.28 -1.496554891e+00 -1.496554891e+00 3.30 -1.407712367e+00 -1.407712367e+00 3.32 -1.313582546e+00 -1.313582546e+00 3.34 -1.216348286e+00 -1.216348286e+00 3.36 -1.117903908e+00 -1.117903908e+00 3.38 -1.019841437e+00 -1.019841437e+00 3.40 -9.234504628e-01 -9.234504628e-01 3.42 -8.297341060e-01 -8.297341060e-01 3.44 -7.394424083e-01 -7.394424083e-01 3.46 -6.531222456e-01 -6.531222456e-01 3.48 -5.711794945e-01 -5.711794945e-01 3.50 -4.939448751e-01 -4.939448751e-01 3.52 -4.217307270e-01 -4.217307270e-01 3.54 -3.548642770e-01 -3.548642770e-01 3.56 -2.936869287e-01 -2.936869287e-01 3.58 -2.385204848e-01 -2.385204848e-01 3.60 -1.896158176e-01 -1.896158176e-01 3.62 -1.471060375e-01 -1.471060375e-01 3.64 -1.109773860e-01 -1.109773860e-01 3.66 -8.105719852e-02 -8.105719852e-02 3.68 -5.701355018e-02 -5.701355018e-02 3.70 -3.836401960e-02 -3.836401960e-02 3.72 -2.449411980e-02 -2.449411980e-02 3.74 -1.468688197e-02 -1.468688197e-02 3.76 -8.164342311e-03 -8.164342311e-03 3.78 -4.139696757e-03 -4.139696757e-03 3.80 -1.875582210e-03 -1.875582210e-03 3.82 -7.396972028e-04 -7.396972028e-04 3.84 -2.454131610e-04 -2.454131610e-04 3.86 -6.530615451e-05 -6.530615451e-05 3.88 -1.292633520e-05 -1.292633520e-05 3.90 -1.666208173e-06 -1.666208173e-06 3.92 -1.101171695e-07 -1.101171695e-07 3.94 -2.429767999e-09 -2.429767999e-09 3.96 -7.693449918e-12 -7.693449918e-12 3.98 -4.789159344e-16 -4.789159344e-16 4.00 -1.307674533e-24 -1.307674533e-24 4.02 -1.404561185e-51 -1.404561185e-51 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