# 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 = CdSSe2 # 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 2.871093312e+04 2.871093328e+04 0.90 2.505864532e+04 2.505864547e+04 0.92 2.191693797e+04 2.191693810e+04 0.94 1.920541995e+04 1.920542007e+04 0.96 1.686410056e+04 1.686410066e+04 0.98 1.484682290e+04 1.484682299e+04 1.00 1.311473347e+04 1.311473354e+04 1.02 1.162962333e+04 1.162962340e+04 1.04 1.035151956e+04 1.035151963e+04 1.06 9.240698696e+03 9.240698758e+03 1.08 8.264281902e+03 8.264281959e+03 1.10 7.398442924e+03 7.398442977e+03 1.12 6.626524708e+03 6.626524746e+03 1.14 5.937636021e+03 5.937636066e+03 1.16 5.323496381e+03 5.323496417e+03 1.18 4.776266223e+03 4.776266255e+03 1.20 4.288455861e+03 4.288455889e+03 1.22 3.852993636e+03 3.852993662e+03 1.24 3.463661677e+03 3.463661701e+03 1.26 3.115622682e+03 3.115622704e+03 1.28 2.805445781e+03 2.805445801e+03 1.30 2.530569014e+03 2.530569032e+03 1.32 2.288393688e+03 2.288393706e+03 1.34 2.075840301e+03 2.075840317e+03 1.36 1.889378126e+03 1.889378141e+03 1.38 1.725195032e+03 1.725195033e+03 1.40 1.579495323e+03 1.579495327e+03 1.42 1.448910271e+03 1.448910272e+03 1.44 1.330799303e+03 1.330799312e+03 1.46 1.223152171e+03 1.223152171e+03 1.48 1.124324143e+03 1.124324136e+03 1.50 1.032978600e+03 1.032978613e+03 1.52 9.481265850e+02 9.481265923e+02 1.54 8.691244356e+02 8.691244424e+02 1.56 7.955679748e+02 7.955679810e+02 1.58 7.271921943e+02 7.271922001e+02 1.60 6.638196629e+02 6.638196682e+02 1.62 6.053029948e+02 6.053029996e+02 1.64 5.514859768e+02 5.514859800e+02 1.66 5.021967053e+02 5.021967082e+02 1.68 4.572506495e+02 4.572506530e+02 1.70 4.164521302e+02 4.164521334e+02 1.72 3.795925444e+02 3.795925473e+02 1.74 3.464459314e+02 3.464459334e+02 1.76 3.167646311e+02 3.167646336e+02 1.78 2.902781826e+02 2.902781843e+02 1.80 2.666967250e+02 2.666967266e+02 1.82 2.457207956e+02 2.457207971e+02 1.84 2.270540325e+02 2.270540339e+02 1.86 2.104078633e+02 2.104078646e+02 1.88 1.954967784e+02 1.954967796e+02 1.90 1.820403191e+02 1.820403202e+02 1.92 1.697773824e+02 1.697773833e+02 1.94 1.584819397e+02 1.584819406e+02 1.96 1.479732202e+02 1.479732210e+02 1.98 1.381203552e+02 1.381203560e+02 2.00 1.288425993e+02 1.288426000e+02 2.02 1.200996249e+02 1.200996256e+02 2.04 1.118722969e+02 1.118722975e+02 2.06 1.041479554e+02 1.041479556e+02 2.08 9.691477616e+01 9.691477651e+01 2.10 9.015969052e+01 9.015969066e+01 2.12 8.386765899e+01 8.386765911e+01 2.14 7.802146796e+01 7.802146842e+01 2.16 7.260161770e+01 7.260161781e+01 2.18 6.758627316e+01 6.758627342e+01 2.20 6.295129620e+01 6.295129647e+01 2.22 5.867040267e+01 5.867040275e+01 2.24 5.471545966e+01 5.471545999e+01 2.26 5.105697208e+01 5.105697231e+01 2.28 4.766474328e+01 4.766474358e+01 2.30 4.450871496e+01 4.450871516e+01 2.32 4.155991828e+01 4.155991847e+01 2.34 3.879143065e+01 3.879143078e+01 2.36 3.617920616e+01 3.617920629e+01 2.38 3.370266110e+01 3.370266123e+01 2.40 3.134495887e+01 3.134495899e+01 2.42 2.909299325e+01 2.909299337e+01 2.44 2.693711143e+01 2.693711155e+01 2.46 2.487069363e+01 2.487069363e+01 2.48 2.288971331e+01 2.288971331e+01 2.50 2.099218703e+01 2.099218704e+01 2.52 1.917740716e+01 1.917740716e+01 2.54 1.744517671e+01 1.744517672e+01 2.56 1.579534861e+01 1.579534862e+01 2.58 1.422769637e+01 1.422769638e+01 2.60 1.274191332e+01 1.274191337e+01 2.62 1.133760761e+01 1.133760765e+01 2.64 1.001428708e+01 1.001428712e+01 2.66 8.771342669e+00 8.771342708e+00 2.68 7.608031616e+00 7.608031653e+00 2.70 6.523460702e+00 6.523460736e+00 2.72 5.516569589e+00 5.516569621e+00 2.74 4.586114402e+00 4.586114437e+00 2.76 3.730652898e+00 3.730652886e+00 2.78 2.948528971e+00 2.948528961e+00 2.80 2.237860639e+00 2.237860632e+00 2.82 1.596529176e+00 1.596529180e+00 2.84 1.022171317e+00 1.022171290e+00 2.86 5.121756055e-01 5.121756033e-01 2.88 6.368306483e-02 6.368306126e-02 2.90 -3.264063440e-01 -3.264063471e-01 2.92 -6.614194691e-01 -6.614194717e-01 2.94 -9.448879485e-01 -9.448879507e-01 2.96 -1.180515953e+00 -1.180515955e+00 2.98 -1.372136871e+00 -1.372136872e+00 3.00 -1.523657961e+00 -1.523657963e+00 3.02 -1.638992863e+00 -1.638992863e+00 3.04 -1.721983224e+00 -1.721983225e+00 3.06 -1.776313052e+00 -1.776313052e+00 3.08 -1.805422709e+00 -1.805422709e+00 3.10 -1.812433931e+00 -1.812433931e+00 3.12 -1.800101711e+00 -1.800101711e+00 3.14 -1.770811214e+00 -1.770811214e+00 3.16 -1.726633485e+00 -1.726633485e+00 3.18 -1.669437190e+00 -1.669437190e+00 3.20 -1.601024098e+00 -1.601024098e+00 3.22 -1.523228193e+00 -1.523228193e+00 3.24 -1.437927680e+00 -1.437927680e+00 3.26 -1.346984108e+00 -1.346984108e+00 3.28 -1.252177403e+00 -1.252177403e+00 3.30 -1.155171177e+00 -1.155171177e+00 3.32 -1.057493288e+00 -1.057493288e+00 3.34 -9.605205124e-01 -9.605205124e-01 3.36 -8.654667625e-01 -8.654667625e-01 3.38 -7.733757701e-01 -7.733757701e-01 3.40 -6.851191300e-01 -6.851191300e-01 3.42 -6.014003140e-01 -6.014003140e-01 3.44 -5.227648193e-01 -5.227648193e-01 3.46 -4.496158825e-01 -4.496158825e-01 3.48 -3.822342082e-01 -3.822342082e-01 3.50 -3.207989983e-01 -3.207989983e-01 3.52 -2.654065249e-01 -2.654065249e-01 3.54 -2.160821028e-01 -2.160821028e-01 3.56 -1.727823513e-01 -1.727823513e-01 3.58 -1.353876773e-01 -1.353876773e-01 3.60 -1.036895093e-01 -1.036895093e-01 3.62 -7.738062994e-02 -7.738062994e-02 3.64 -5.605648195e-02 -5.605648195e-02 3.66 -3.922970259e-02 -3.922970259e-02 3.68 -2.635399508e-02 -2.635399508e-02 3.70 -1.685161730e-02 -1.685161730e-02 3.72 -1.013981864e-02 -1.013981864e-02 3.74 -5.652910432e-03 -5.652910432e-03 3.76 -2.859086516e-03 -2.859086516e-03 3.78 -1.274817850e-03 -1.274817850e-03 3.80 -4.815773529e-04 -4.815773529e-04 3.82 -1.455561231e-04 -1.455561231e-04 3.84 -3.228709637e-05 -3.228709637e-05 3.86 -4.580933050e-06 -4.580933050e-06 3.88 -3.292778715e-07 -3.292778715e-07 3.90 -7.804639476e-09 -7.804639476e-09 3.92 -2.511210752e-11 -2.511210752e-11 3.94 -1.241810042e-15 -1.241810042e-15 3.96 -7.348174536e-25 -7.348174536e-25 3.98 -1.062858113e-58 -1.062858113e-58 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 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