# 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 = CdSTe2 # 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 2.286957746e+04 2.286957745e+04 0.96 2.012038361e+04 2.012038360e+04 0.98 1.774442442e+04 1.774442441e+04 1.00 1.568858916e+04 1.568858915e+04 1.02 1.390822097e+04 1.390822096e+04 1.04 1.236112576e+04 1.236112576e+04 1.06 1.100827838e+04 1.100827837e+04 1.08 9.819526849e+03 9.819526843e+03 1.10 8.773501472e+03 8.773501467e+03 1.12 7.853055157e+03 7.853055152e+03 1.14 7.042440668e+03 7.042440663e+03 1.16 6.326269034e+03 6.326269029e+03 1.18 5.690572572e+03 5.690572569e+03 1.20 5.124230813e+03 5.124230811e+03 1.22 4.618876222e+03 4.618876220e+03 1.24 4.167551835e+03 4.167551834e+03 1.26 3.764385596e+03 3.764385594e+03 1.28 3.404618313e+03 3.404618311e+03 1.30 3.083906356e+03 3.083906354e+03 1.32 2.797822676e+03 2.797822675e+03 1.34 2.542133729e+03 2.542133727e+03 1.36 2.313189819e+03 2.313189818e+03 1.38 2.107883040e+03 2.107883040e+03 1.40 1.923367222e+03 1.923367222e+03 1.42 1.757102598e+03 1.757102597e+03 1.44 1.607024138e+03 1.607024141e+03 1.46 1.471399252e+03 1.471399260e+03 1.48 1.348611591e+03 1.348611604e+03 1.50 1.237184792e+03 1.237184792e+03 1.52 1.135829976e+03 1.135829979e+03 1.54 1.043410256e+03 1.043410260e+03 1.56 9.589047279e+02 9.589047408e+02 1.58 8.814054432e+02 8.814054427e+02 1.60 8.101277543e+02 8.101277539e+02 1.62 7.444342664e+02 7.444342660e+02 1.64 6.838252976e+02 6.838252973e+02 1.66 6.278944164e+02 6.278944161e+02 1.68 5.763123341e+02 5.763123339e+02 1.70 5.288289393e+02 5.288289392e+02 1.72 4.852494714e+02 4.852494713e+02 1.74 4.453884504e+02 4.453884506e+02 1.76 4.090355580e+02 4.090355582e+02 1.78 3.759502712e+02 3.759502711e+02 1.80 3.458733737e+02 3.458733739e+02 1.82 3.185453177e+02 3.185453179e+02 1.84 2.937234009e+02 2.937234010e+02 1.86 2.711864016e+02 2.711864017e+02 1.88 2.507256370e+02 2.507256372e+02 1.90 2.321392109e+02 2.321392110e+02 1.92 2.152364816e+02 2.152364817e+02 1.94 1.998448419e+02 1.998448419e+02 1.96 1.858141372e+02 1.858141372e+02 1.98 1.730147996e+02 1.730147996e+02 2.00 1.613280167e+02 1.613280166e+02 2.02 1.506348629e+02 1.506348627e+02 2.04 1.408136409e+02 1.408136407e+02 2.06 1.317453302e+02 1.317453300e+02 2.08 1.233221390e+02 1.233221387e+02 2.10 1.154556734e+02 1.154556732e+02 2.12 1.080811114e+02 1.080811111e+02 2.14 1.011545531e+02 1.011545528e+02 2.16 9.464519951e+01 9.464519945e+01 2.18 8.852840718e+01 8.852840698e+01 2.20 8.278262996e+01 8.278262990e+01 2.22 7.738785252e+01 7.738785245e+01 2.24 7.232417795e+01 7.232417765e+01 2.26 6.757118528e+01 6.757118521e+01 2.28 6.310818780e+01 6.310818761e+01 2.30 5.891488264e+01 5.891488246e+01 2.32 5.497207808e+01 5.497207790e+01 2.34 5.126233948e+01 5.126233920e+01 2.36 4.777041084e+01 4.777041063e+01 2.38 4.448329051e+01 4.448329036e+01 2.40 4.138991811e+01 4.138991788e+01 2.42 3.848054175e+01 3.848054160e+01 2.44 3.574590667e+01 3.574590646e+01 2.46 3.317655061e+01 3.317655051e+01 2.48 3.076249618e+01 3.076249609e+01 2.50 2.849331054e+01 2.849331044e+01 2.52 2.635830559e+01 2.635830550e+01 2.54 2.434678946e+01 2.434678937e+01 2.56 2.244837856e+01 2.244837847e+01 2.58 2.065336249e+01 2.065336241e+01 2.60 1.895309040e+01 1.895309041e+01 2.62 1.734032381e+01 1.734032381e+01 2.64 1.580947654e+01 1.580947654e+01 2.66 1.435665745e+01 1.435665745e+01 2.68 1.297945843e+01 1.297945843e+01 2.70 1.167651167e+01 1.167651167e+01 2.72 1.044695197e+01 1.044695197e+01 2.74 9.289983488e+00 9.289983456e+00 2.76 8.204671372e+00 8.204671341e+00 2.78 7.189901725e+00 7.189901696e+00 2.80 6.244381716e+00 6.244381688e+00 2.82 5.366631280e+00 5.366631254e+00 2.84 4.554972318e+00 4.554972294e+00 2.86 3.807520134e+00 3.807520112e+00 2.88 3.122178378e+00 3.122178359e+00 2.90 2.496637989e+00 2.496638005e+00 2.92 1.928382705e+00 1.928382687e+00 2.94 1.414700968e+00 1.414700951e+00 2.96 9.527070701e-01 9.527070722e-01 2.98 5.393724543e-01 5.393724797e-01 3.00 1.715694352e-01 1.715694430e-01 3.02 -1.538721465e-01 -1.538721430e-01 3.04 -4.400942648e-01 -4.400942618e-01 3.06 -6.901302639e-01 -6.901302611e-01 3.08 -9.068176099e-01 -9.068176075e-01 3.10 -1.092716250e+00 -1.092716248e+00 3.12 -1.250048337e+00 -1.250048335e+00 3.14 -1.380680458e+00 -1.380680456e+00 3.16 -1.486167781e+00 -1.486167781e+00 3.18 -1.567864956e+00 -1.567864956e+00 3.20 -1.627077395e+00 -1.627077395e+00 3.22 -1.665191978e+00 -1.665191978e+00 3.24 -1.683725975e+00 -1.683725975e+00 3.26 -1.684295605e+00 -1.684295605e+00 3.28 -1.668569159e+00 -1.668569159e+00 3.30 -1.638243537e+00 -1.638243536e+00 3.32 -1.595032241e+00 -1.595032241e+00 3.34 -1.540653640e+00 -1.540653640e+00 3.36 -1.476818014e+00 -1.476818014e+00 3.38 -1.405213451e+00 -1.405213451e+00 3.40 -1.327490712e+00 -1.327490712e+00 3.42 -1.245247267e+00 -1.245247267e+00 3.44 -1.160010739e+00 -1.160010739e+00 3.46 -1.073222058e+00 -1.073222058e+00 3.48 -9.862187105e-01 -9.862187104e-01 3.50 -9.002185321e-01 -9.002185320e-01 3.52 -8.163045603e-01 -8.163045603e-01 3.54 -7.354115807e-01 -7.354115807e-01 3.56 -6.583150542e-01 -6.583150542e-01 3.58 -5.856232356e-01 -5.856232356e-01 3.60 -5.177733724e-01 -5.177733723e-01 3.62 -4.550329446e-01 -4.550329446e-01 3.64 -3.975069322e-01 -3.975069322e-01 3.66 -3.451519906e-01 -3.451519906e-01 3.68 -2.977981172e-01 -2.977981172e-01 3.70 -2.551777579e-01 -2.551777579e-01 3.72 -2.169612168e-01 -2.169612168e-01 3.74 -1.827956444e-01 -1.827956444e-01 3.76 -1.523429567e-01 -1.523429567e-01 3.78 -1.253103384e-01 -1.253103384e-01 3.80 -1.014665939e-01 -1.014665939e-01 3.82 -8.063985823e-02 -8.063985823e-02 3.84 -6.269765123e-02 -6.269765123e-02 3.86 -4.751712044e-02 -4.751712044e-02 3.88 -3.495698960e-02 -3.495698960e-02 3.90 -2.483965832e-02 -2.483965832e-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