# 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 = Cd2SeTe # 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 2024-11-27 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 1.891997948e+04 1.891997938e+04 0.96 1.665005438e+04 1.665005428e+04 0.98 1.468530429e+04 1.468530420e+04 1.00 1.297840874e+04 1.297840867e+04 1.02 1.149540529e+04 1.149540523e+04 1.04 1.020988562e+04 1.020988557e+04 1.06 9.094992338e+03 9.094992284e+03 1.08 8.122853669e+03 8.122853619e+03 1.10 7.267770940e+03 7.267770894e+03 1.12 6.509874852e+03 6.509874810e+03 1.14 5.836116080e+03 5.836116041e+03 1.16 5.236375157e+03 5.236375127e+03 1.18 4.701610948e+03 4.701610919e+03 1.20 4.224804826e+03 4.224804799e+03 1.22 3.800483626e+03 3.800483601e+03 1.24 3.423258395e+03 3.423258368e+03 1.26 3.087693100e+03 3.087693078e+03 1.28 2.788975550e+03 2.788975530e+03 1.30 2.523060682e+03 2.523060663e+03 1.32 2.286241451e+03 2.286241434e+03 1.34 2.075182725e+03 2.075182709e+03 1.36 1.887228900e+03 1.887228885e+03 1.38 1.720266401e+03 1.720266387e+03 1.40 1.572227670e+03 1.572227657e+03 1.42 1.440841819e+03 1.440841807e+03 1.44 1.323693762e+03 1.323693748e+03 1.46 1.218383871e+03 1.218383861e+03 1.48 1.122736508e+03 1.122736502e+03 1.50 1.035009795e+03 1.035009781e+03 1.52 9.539711308e+02 9.539711202e+02 1.54 8.787732244e+02 8.787732158e+02 1.56 8.087676434e+02 8.087676392e+02 1.58 7.434161862e+02 7.434161806e+02 1.60 6.823071608e+02 6.823071556e+02 1.62 6.251824527e+02 6.251824479e+02 1.64 5.719083779e+02 5.719083734e+02 1.66 5.224018793e+02 5.224018751e+02 1.68 4.765835699e+02 4.765835661e+02 1.70 4.343648304e+02 4.343648269e+02 1.72 3.956430041e+02 3.956430009e+02 1.74 3.602996469e+02 3.602996446e+02 1.76 3.281996157e+02 3.281996129e+02 1.78 2.991889384e+02 2.991889354e+02 1.80 2.730920814e+02 2.730920791e+02 1.82 2.497109858e+02 2.497109845e+02 1.84 2.288275568e+02 2.288275548e+02 1.86 2.102091418e+02 2.102091400e+02 1.88 1.936161024e+02 1.936161011e+02 1.90 1.788103116e+02 1.788103103e+02 1.92 1.655628664e+02 1.655628652e+02 1.94 1.536598953e+02 1.536598942e+02 1.96 1.429078779e+02 1.429078769e+02 1.98 1.331407146e+02 1.331407136e+02 2.00 1.242243458e+02 1.242243449e+02 2.02 1.160503368e+02 1.160503362e+02 2.04 1.085223232e+02 1.085223225e+02 2.06 1.015503385e+02 1.015503379e+02 2.08 9.505553126e+01 9.505553070e+01 2.10 8.897661082e+01 8.897661028e+01 2.12 8.327237776e+01 8.327237725e+01 2.14 7.791784483e+01 7.791784434e+01 2.16 7.289589429e+01 7.289589414e+01 2.18 6.819049250e+01 6.819049220e+01 2.20 6.378447919e+01 6.378447905e+01 2.22 5.965957405e+01 5.965957392e+01 2.24 5.579674523e+01 5.579674482e+01 2.26 5.217670847e+01 5.217670835e+01 2.28 4.878052715e+01 4.878052690e+01 2.30 4.559023966e+01 4.559023942e+01 2.32 4.258938286e+01 4.258938263e+01 2.34 3.976326383e+01 3.976326350e+01 2.36 3.709888242e+01 3.709888211e+01 2.38 3.458456297e+01 3.458456277e+01 2.40 3.220954927e+01 3.220954897e+01 2.42 2.996383894e+01 2.996383866e+01 2.44 2.783830094e+01 2.783830066e+01 2.46 2.582483788e+01 2.582483771e+01 2.48 2.391639859e+01 2.391639843e+01 2.50 2.210680246e+01 2.210680231e+01 2.52 2.039044279e+01 2.039044264e+01 2.54 1.876202547e+01 1.876202533e+01 2.56 1.721648873e+01 1.721648859e+01 2.58 1.574910961e+01 1.574910948e+01 2.60 1.435568092e+01 1.435568087e+01 2.62 1.303266596e+01 1.303266591e+01 2.64 1.177729252e+01 1.177729247e+01 2.66 1.058755276e+01 1.058755271e+01 2.68 9.462086967e+00 9.462086921e+00 2.70 8.399966051e+00 8.399966006e+00 2.72 7.400438457e+00 7.400438415e+00 2.74 6.462732822e+00 6.462732775e+00 2.76 5.585967524e+00 5.585967480e+00 2.78 4.769135501e+00 4.769135460e+00 2.80 4.011104529e+00 4.011104490e+00 2.82 3.310611980e+00 3.310611943e+00 2.84 2.666258306e+00 2.666258271e+00 2.86 2.076501597e+00 2.076501565e+00 2.88 1.539653754e+00 1.539653696e+00 2.90 1.053878058e+00 1.053878034e+00 2.92 6.171898315e-01 6.171897804e-01 2.94 2.274588105e-01 2.274587628e-01 2.96 -1.175849396e-01 -1.175849609e-01 2.98 -4.203418591e-01 -4.203418570e-01 3.00 -6.833296604e-01 -6.833296783e-01 3.02 -9.091658713e-01 -9.091658711e-01 3.04 -1.100545304e+00 -1.100545304e+00 3.06 -1.260212986e+00 -1.260212986e+00 3.08 -1.390931542e+00 -1.390931542e+00 3.10 -1.495443831e+00 -1.495443831e+00 3.12 -1.576431165e+00 -1.576431165e+00 3.14 -1.636468321e+00 -1.636468321e+00 3.16 -1.677977223e+00 -1.677977223e+00 3.18 -1.703182129e+00 -1.703182129e+00 3.20 -1.714070213e+00 -1.714070213e+00 3.22 -1.712362522e+00 -1.712362522e+00 3.24 -1.699501015e+00 -1.699501015e+00 3.26 -1.676657346e+00 -1.676657346e+00 3.28 -1.644767442e+00 -1.644767442e+00 3.30 -1.604591889e+00 -1.604591889e+00 3.32 -1.556795478e+00 -1.556795478e+00 3.34 -1.502030852e+00 -1.502030852e+00 3.36 -1.441005068e+00 -1.441005068e+00 3.38 -1.374510254e+00 -1.374510254e+00 3.40 -1.303414837e+00 -1.303414837e+00 3.42 -1.228632829e+00 -1.228632829e+00 3.44 -1.151095350e+00 -1.151095350e+00 3.46 -1.071733408e+00 -1.071733408e+00 3.48 -9.914662611e-01 -9.914662611e-01 3.50 -9.111900611e-01 -9.111900611e-01 3.52 -8.317655861e-01 -8.317655861e-01 3.54 -7.540050956e-01 -7.540050956e-01 3.56 -6.786585711e-01 -6.786585711e-01 3.58 -6.063997061e-01 -6.063997061e-01 3.60 -5.378121524e-01 -5.378121524e-01 3.62 -4.733766937e-01 -4.733766937e-01 3.64 -4.134602211e-01 -4.134602211e-01 3.66 -3.583076034e-01 -3.583076034e-01 3.68 -3.080377727e-01 -3.080377727e-01 3.70 -2.626455084e-01 -2.626455084e-01 3.72 -2.220104121e-01 -2.220104121e-01 3.74 -1.859142347e-01 -1.859142347e-01 3.76 -1.540668108e-01 -1.540668108e-01 3.78 -1.261391249e-01 -1.261391249e-01 3.80 -1.017994043e-01 -1.017994043e-01 3.82 -8.074509593e-02 -8.074509593e-02 3.84 -6.272162181e-02 -6.272162181e-02 3.86 -4.752053094e-02 -4.752053094e-02 3.88 -3.495722592e-02 -3.495722592e-02 3.90 -2.483966313e-02 -2.483966313e-02 3.92 -1.694504360e-02 -1.694504360e-02 3.94 -1.101348561e-02 -1.101348561e-02 3.96 -6.754700741e-03 -6.754700741e-03 3.98 -3.860984197e-03 -3.860984197e-03 4.00 -2.023700408e-03 -2.023700408e-03 4.02 -9.517793777e-04 -9.517793777e-04 4.04 -3.899597432e-04 -3.899597432e-04 4.06 -1.335347453e-04 -1.335347453e-04 4.08 -3.599431080e-05 -3.599431080e-05 4.10 -6.980082722e-06 -6.980082722e-06 4.12 -8.452617759e-07 -8.452617759e-07 4.14 -5.046547717e-08 -5.046547717e-08 4.16 -9.699529566e-10 -9.699529566e-10 4.18 -2.552363787e-12 -2.552363787e-12 4.20 -1.239681067e-16 -1.239681067e-16 4.22 -2.598250037e-25 -2.598250037e-25 4.24 -9.240118089e-52 -9.240118089e-52 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