# 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 = SeTe2Zn # 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 2.119623275e+04 2.119623270e+04 0.96 1.863149731e+04 1.863149726e+04 0.98 1.641759522e+04 1.641759518e+04 1.00 1.450151127e+04 1.450151123e+04 1.02 1.283881904e+04 1.283881901e+04 1.04 1.139546827e+04 1.139546824e+04 1.06 1.014162607e+04 1.014162604e+04 1.08 9.047476411e+03 9.047476388e+03 1.10 8.086109163e+03 8.086109142e+03 1.12 7.237609783e+03 7.237609763e+03 1.14 6.488497523e+03 6.488497504e+03 1.16 5.828377830e+03 5.828377816e+03 1.18 5.247088536e+03 5.247088522e+03 1.20 4.733950833e+03 4.733950820e+03 1.22 4.278375786e+03 4.278375775e+03 1.24 3.870808953e+03 3.870808940e+03 1.26 3.503873740e+03 3.503873730e+03 1.28 3.172757769e+03 3.172757760e+03 1.30 2.874278950e+03 2.874278941e+03 1.32 2.605786753e+03 2.605786744e+03 1.34 2.364671993e+03 2.364671986e+03 1.36 2.148436349e+03 2.148436342e+03 1.38 1.954806340e+03 1.954806334e+03 1.40 1.781652280e+03 1.781652274e+03 1.42 1.626769468e+03 1.626769463e+03 1.44 1.487804386e+03 1.487804379e+03 1.46 1.362388821e+03 1.362388817e+03 1.48 1.248358940e+03 1.248358937e+03 1.50 1.143970401e+03 1.143970395e+03 1.52 1.047975388e+03 1.047975384e+03 1.54 9.595495142e+02 9.595495104e+02 1.56 8.781622270e+02 8.781622244e+02 1.58 8.034060412e+02 8.034060391e+02 1.60 7.348743483e+02 7.348743464e+02 1.62 6.721300748e+02 6.721300731e+02 1.64 6.147231874e+02 6.147231859e+02 1.66 5.622223885e+02 5.622223871e+02 1.68 5.142464816e+02 5.142464805e+02 1.70 4.704809456e+02 4.704809446e+02 1.72 4.306684679e+02 4.306684670e+02 1.74 3.945820486e+02 3.945820479e+02 1.76 3.620057385e+02 3.620057378e+02 1.78 3.327281260e+02 3.327281253e+02 1.80 3.065323295e+02 3.065323290e+02 1.82 2.831809756e+02 2.831809753e+02 1.84 2.624081747e+02 2.624081742e+02 1.86 2.439217381e+02 2.439217377e+02 1.88 2.274115667e+02 2.274115663e+02 1.90 2.125633223e+02 2.125633219e+02 1.92 1.990774164e+02 1.990774160e+02 1.94 1.866910171e+02 1.866910168e+02 1.96 1.751961353e+02 1.751961349e+02 1.98 1.644438890e+02 1.644438886e+02 2.00 1.543338490e+02 1.543338487e+02 2.02 1.447999492e+02 1.447999490e+02 2.04 1.357975108e+02 1.357975105e+02 2.06 1.272908997e+02 1.272908995e+02 2.08 1.192473935e+02 1.192473932e+02 2.10 1.116365571e+02 1.116365568e+02 2.12 1.044307189e+02 1.044307186e+02 2.14 9.760552599e+01 9.760552572e+01 2.16 9.114064065e+01 9.114064056e+01 2.18 8.502012246e+01 8.502012228e+01 2.20 7.923187611e+01 7.923187602e+01 2.22 7.376613937e+01 7.376613928e+01 2.24 6.861374451e+01 6.861374426e+01 2.26 6.376502529e+01 6.376502520e+01 2.28 5.920949902e+01 5.920949886e+01 2.30 5.493586608e+01 5.493586593e+01 2.32 5.093206741e+01 5.093206726e+01 2.34 4.718538427e+01 4.718538405e+01 2.36 4.368258633e+01 4.368258612e+01 2.38 4.041012727e+01 4.041012714e+01 2.40 3.735437832e+01 3.735437812e+01 2.42 3.450186900e+01 3.450186881e+01 2.44 3.183950233e+01 3.183950215e+01 2.46 2.935468611e+01 2.935468599e+01 2.48 2.703533779e+01 2.703533768e+01 2.50 2.486976541e+01 2.486976530e+01 2.52 2.284649943e+01 2.284649933e+01 2.54 2.095421997e+01 2.095421987e+01 2.56 1.918189682e+01 1.918189673e+01 2.58 1.751912322e+01 1.751912314e+01 2.60 1.595651469e+01 1.595651465e+01 2.62 1.448606267e+01 1.448606263e+01 2.64 1.310136705e+01 1.310136702e+01 2.66 1.179766857e+01 1.179766853e+01 2.68 1.057162809e+01 1.057162805e+01 2.70 9.420880168e+00 9.420880137e+00 2.72 8.343499271e+00 8.343499242e+00 2.74 7.337577835e+00 7.337577808e+00 2.76 6.401034270e+00 6.401034245e+00 2.78 5.531591671e+00 5.531591648e+00 2.80 4.726800324e+00 4.726800303e+00 2.82 3.984056536e+00 3.984056517e+00 2.84 3.300624834e+00 3.300624816e+00 2.86 2.673668646e+00 2.673668629e+00 2.88 2.100290595e+00 2.100290562e+00 2.90 1.577582308e+00 1.577582293e+00 2.92 1.102683618e+00 1.102683591e+00 2.94 6.728476777e-01 6.728476533e-01 2.96 2.855078128e-01 2.855078015e-01 2.98 -6.166226209e-02 -6.166226288e-02 3.00 -3.707059028e-01 -3.707059122e-01 3.02 -6.433722345e-01 -6.433722346e-01 3.04 -8.811479853e-01 -8.811479853e-01 3.06 -1.085337553e+00 -1.085337553e+00 3.08 -1.257179164e+00 -1.257179164e+00 3.10 -1.397965420e+00 -1.397965420e+00 3.12 -1.509124688e+00 -1.509124688e+00 3.14 -1.592237867e+00 -1.592237867e+00 3.16 -1.649009702e+00 -1.649009702e+00 3.18 -1.681238440e+00 -1.681238440e+00 3.20 -1.690801497e+00 -1.690801497e+00 3.22 -1.679647487e+00 -1.679647487e+00 3.24 -1.649787500e+00 -1.649787500e+00 3.26 -1.603284542e+00 -1.603284542e+00 3.28 -1.542241033e+00 -1.542241033e+00 3.30 -1.468784302e+00 -1.468784302e+00 3.32 -1.385050092e+00 -1.385050092e+00 3.34 -1.293164120e+00 -1.293164120e+00 3.36 -1.195221803e+00 -1.195221803e+00 3.38 -1.093266339e+00 -1.093266339e+00 3.40 -9.892654209e-01 -9.892654209e-01 3.42 -8.850869336e-01 -8.850869336e-01 3.44 -7.824741082e-01 -7.824741082e-01 3.46 -6.830206837e-01 -6.830206837e-01 3.48 -5.881467451e-01 -5.881467451e-01 3.50 -4.990760012e-01 -4.990760012e-01 3.52 -4.168153667e-01 -4.168153667e-01 3.54 -3.421378191e-01 -3.421378191e-01 3.56 -2.755696095e-01 -2.755696095e-01 3.58 -2.173830366e-01 -2.173830366e-01 3.60 -1.675961323e-01 -1.675961323e-01 3.62 -1.259807473e-01 -1.259807473e-01 3.64 -9.208059581e-02 -9.208059581e-02 3.66 -6.524068899e-02 -6.524068899e-02 3.68 -4.464901379e-02 -4.464901379e-02 3.70 -2.938998416e-02 -2.938998416e-02 3.72 -1.850680812e-02 -1.850680812e-02 3.74 -1.106655438e-02 -1.106655438e-02 3.76 -6.218318770e-03 -6.218318770e-03 3.78 -3.233761995e-03 -3.233761995e-03 3.80 -1.523347657e-03 -1.523347657e-03 3.82 -6.312932335e-04 -6.312932335e-04 3.84 -2.211607782e-04 -2.211607782e-04 3.86 -6.188532244e-05 -6.188532244e-05 3.88 -1.268990971e-05 -1.268990971e-05 3.90 -1.661401904e-06 -1.661401904e-06 3.92 -1.101135904e-07 -1.101135904e-07 3.94 -2.429776486e-09 -2.429776486e-09 3.96 -7.693449929e-12 -7.693449929e-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 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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