# 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 = Cd2SeZn # 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 1.944561839e+04 1.944561842e+04 0.90 1.700647071e+04 1.700647074e+04 0.92 1.490697850e+04 1.490697853e+04 0.94 1.308691795e+04 1.308691798e+04 0.96 1.151112888e+04 1.151112891e+04 0.98 1.014919382e+04 1.014919384e+04 1.00 8.968730465e+03 8.968730485e+03 1.02 7.941689801e+03 7.941689820e+03 1.04 7.048018564e+03 7.048018581e+03 1.06 6.270833524e+03 6.270833540e+03 1.08 5.591916000e+03 5.591916014e+03 1.10 4.992724804e+03 4.992724817e+03 1.12 4.458707976e+03 4.458707986e+03 1.14 3.982023656e+03 3.982023668e+03 1.16 3.558725285e+03 3.558725294e+03 1.18 3.185170133e+03 3.185170142e+03 1.20 2.857058107e+03 2.857058115e+03 1.22 2.569347965e+03 2.569347972e+03 1.24 2.316477548e+03 2.316477555e+03 1.26 2.093049599e+03 2.093049605e+03 1.28 1.894723930e+03 1.894723936e+03 1.30 1.718431161e+03 1.718431167e+03 1.32 1.561667769e+03 1.561667774e+03 1.34 1.422014813e+03 1.422014817e+03 1.36 1.297250495e+03 1.297250499e+03 1.38 1.185548884e+03 1.185548884e+03 1.40 1.085428165e+03 1.085428167e+03 1.42 9.955014494e+02 9.955014500e+02 1.44 9.143512417e+02 9.143512446e+02 1.46 8.405618632e+02 8.405618637e+02 1.48 7.728011208e+02 7.728011189e+02 1.50 7.099585319e+02 7.099585360e+02 1.52 6.512909292e+02 6.512909316e+02 1.54 5.964354687e+02 5.964354709e+02 1.56 5.452494942e+02 5.452494963e+02 1.58 4.976434253e+02 4.976434273e+02 1.60 4.535188373e+02 4.535188392e+02 1.62 4.127614040e+02 4.127614058e+02 1.64 3.752433904e+02 3.752433916e+02 1.66 3.408259453e+02 3.408259464e+02 1.68 3.093599557e+02 3.093599570e+02 1.70 2.806866858e+02 2.806866871e+02 1.72 2.546419474e+02 2.546419486e+02 1.74 2.310652492e+02 2.310652501e+02 1.76 2.098094162e+02 2.098094173e+02 1.78 1.907432554e+02 1.907432562e+02 1.80 1.737428087e+02 1.737428094e+02 1.82 1.586763483e+02 1.586763490e+02 1.84 1.453948512e+02 1.453948518e+02 1.86 1.337301721e+02 1.337301727e+02 1.88 1.234963334e+02 1.234963339e+02 1.90 1.144930014e+02 1.144930019e+02 1.92 1.065122691e+02 1.065122695e+02 1.94 9.935003338e+01 9.935003377e+01 1.96 9.282229061e+01 9.282229098e+01 1.98 8.678327154e+01 8.678327188e+01 2.00 8.113679019e+01 8.113679052e+01 2.02 7.583138286e+01 7.583138317e+01 2.04 7.084202899e+01 7.084202928e+01 2.06 6.615376974e+01 6.615376982e+01 2.08 6.175450993e+01 6.175451010e+01 2.10 5.763295899e+01 5.763295906e+01 2.12 5.377776148e+01 5.377776154e+01 2.14 5.017678856e+01 5.017678878e+01 2.16 4.681677948e+01 4.681677953e+01 2.18 4.368331763e+01 4.368331776e+01 2.20 4.076097690e+01 4.076097703e+01 2.22 3.803355677e+01 3.803355681e+01 2.24 3.548444388e+01 3.548444404e+01 2.26 3.309707459e+01 3.309707470e+01 2.28 3.085549259e+01 3.085549273e+01 2.30 2.874491534e+01 2.874491543e+01 2.32 2.675220073e+01 2.675220082e+01 2.34 2.486609075e+01 2.486609081e+01 2.36 2.307714811e+01 2.307714818e+01 2.38 2.137744781e+01 2.137744787e+01 2.40 1.976024264e+01 1.976024270e+01 2.42 1.821984104e+01 1.821984110e+01 2.44 1.675170210e+01 1.675170215e+01 2.46 1.535253276e+01 1.535253277e+01 2.48 1.402021742e+01 1.402021743e+01 2.50 1.275355269e+01 1.275355270e+01 2.52 1.155185757e+01 1.155185758e+01 2.54 1.041460631e+01 1.041460632e+01 2.56 9.341215192e+00 9.341215203e+00 2.58 8.330984546e+00 8.330984558e+00 2.60 7.383096229e+00 7.383096253e+00 2.62 6.496606534e+00 6.496606557e+00 2.64 5.670433941e+00 5.670433963e+00 2.66 4.903347433e+00 4.903347454e+00 2.68 4.193955741e+00 4.193955761e+00 2.70 3.540698169e+00 3.540698188e+00 2.72 2.941837458e+00 2.941837476e+00 2.74 2.395455401e+00 2.395455428e+00 2.76 1.899451437e+00 1.899451443e+00 2.78 1.451546301e+00 1.451546308e+00 2.80 1.049290158e+00 1.049290166e+00 2.82 6.900773818e-01 6.900773913e-01 2.84 3.711688181e-01 3.711688128e-01 2.86 8.972233521e-02 8.972234297e-02 2.88 -1.571667908e-01 -1.571667914e-01 2.90 -3.724159611e-01 -3.724159616e-01 2.92 -5.588960510e-01 -5.588960514e-01 2.94 -7.193649092e-01 -7.193649095e-01 2.96 -8.563980973e-01 -8.563980976e-01 2.98 -9.723240386e-01 -9.723240388e-01 3.00 -1.069174060e+00 -1.069174060e+00 3.02 -1.148660054e+00 -1.148660054e+00 3.04 -1.212191621e+00 -1.212191621e+00 3.06 -1.260937561e+00 -1.260937561e+00 3.08 -1.295921525e+00 -1.295921525e+00 3.10 -1.318121795e+00 -1.318121795e+00 3.12 -1.328534277e+00 -1.328534277e+00 3.14 -1.328174990e+00 -1.328174990e+00 3.16 -1.318041822e+00 -1.318041822e+00 3.18 -1.299079298e+00 -1.299079298e+00 3.20 -1.272164530e+00 -1.272164530e+00 3.22 -1.238105690e+00 -1.238105690e+00 3.24 -1.197647006e+00 -1.197647006e+00 3.26 -1.151479810e+00 -1.151479810e+00 3.28 -1.100259248e+00 -1.100259248e+00 3.30 -1.044625068e+00 -1.044625068e+00 3.32 -9.852233711e-01 -9.852233711e-01 3.34 -9.227249469e-01 -9.227249469e-01 3.36 -8.578355879e-01 -8.578355879e-01 3.38 -7.912954532e-01 -7.912954532e-01 3.40 -7.238682058e-01 -7.238682058e-01 3.42 -6.563246066e-01 -6.563246066e-01 3.44 -5.894263220e-01 -5.894263220e-01 3.46 -5.239126020e-01 -5.239126020e-01 3.48 -4.604887035e-01 -4.604887035e-01 3.50 -3.998143141e-01 -3.998143141e-01 3.52 -3.424914463e-01 -3.424914463e-01 3.54 -2.890519418e-01 -2.890519418e-01 3.56 -2.399448849e-01 -2.399448849e-01 3.58 -1.955243237e-01 -1.955243237e-01 3.60 -1.560378082e-01 -1.560378082e-01 3.62 -1.216164013e-01 -1.216164013e-01 3.64 -9.226699650e-02 -9.226699650e-02 3.66 -6.786799130e-02 -6.786799130e-02 3.68 -4.816960522e-02 -4.816960522e-02 3.70 -3.280034840e-02 -3.280034840e-02 3.72 -2.128124229e-02 -2.128124229e-02 3.74 -1.304918557e-02 -1.304918557e-02 3.76 -7.490068701e-03 -7.490068701e-03 3.78 -3.980555117e-03 -3.980555117e-03 3.80 -1.934689920e-03 -1.934689920e-03 3.82 -8.480328001e-04 -8.480328001e-04 3.84 -3.292787234e-04 -3.292787234e-04 3.86 -1.100204466e-04 -1.100204466e-04 3.88 -2.996681408e-05 -2.996681408e-05 3.90 -6.043632341e-06 -6.043632341e-06 3.92 -7.741558172e-07 -7.741558172e-07 3.94 -4.941919566e-08 -4.941919566e-08 3.96 -1.024014389e-09 -1.024014389e-09 3.98 -2.895297865e-12 -2.895297865e-12 4.00 -1.418126971e-16 -1.418126971e-16 4.02 -1.959267301e-25 -1.959267301e-25 4.04 -4.306274410e-54 -4.306274410e-54 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 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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