# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = PdV # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 5.145637959e+02 5.145637959e+02 nan nan 0.90 nan nan nan nan 4.801341828e+02 4.801341828e+02 nan nan 0.92 nan nan nan nan 4.478829995e+02 4.478829995e+02 nan nan 0.94 nan nan nan nan 4.176770689e+02 4.176770689e+02 nan nan 0.96 nan nan nan nan 3.893911547e+02 3.893911547e+02 nan nan 0.98 nan nan nan nan 3.629074976e+02 3.629074976e+02 nan nan 1.00 nan nan nan nan 3.381153778e+02 3.381153778e+02 nan nan 1.02 nan nan nan nan 3.149107027e+02 3.149107027e+02 nan nan 1.04 4.590720893e+02 4.590720893e+02 nan nan 2.931956186e+02 2.931956186e+02 nan nan 1.06 4.278540887e+02 4.278540887e+02 nan nan 2.728781448e+02 2.728781448e+02 nan nan 1.08 3.986320244e+02 3.986320244e+02 nan nan 2.538718279e+02 2.538718279e+02 nan nan 1.10 3.712828290e+02 3.712828290e+02 nan nan 2.360954173e+02 2.360954173e+02 nan nan 1.12 3.456908300e+02 3.456908300e+02 5.068118997e+02 5.068118997e+02 2.194725589e+02 2.194725589e+02 nan nan 1.14 3.217473142e+02 3.217473142e+02 4.726797863e+02 4.726797863e+02 2.039315058e+02 2.039315058e+02 6.220563700e+02 6.220563700e+02 1.16 2.993501181e+02 2.993501181e+02 4.407114789e+02 4.407114789e+02 1.894048470e+02 1.894048470e+02 5.795406097e+02 5.795406097e+02 1.18 2.784032414e+02 2.784032414e+02 4.107744064e+02 4.107744064e+02 1.758292510e+02 1.758292510e+02 5.397798408e+02 5.397798408e+02 1.20 2.588164831e+02 2.588164831e+02 3.827439292e+02 3.827439292e+02 1.631452244e+02 1.631452244e+02 5.026009129e+02 5.026009129e+02 1.22 2.405050990e+02 2.405050990e+02 3.565028739e+02 3.565028739e+02 1.512968847e+02 1.512968847e+02 4.678413211e+02 4.678413211e+02 1.24 2.233894781e+02 2.233894781e+02 3.319410950e+02 3.319410950e+02 1.402317461e+02 1.402317461e+02 4.353485633e+02 4.353485633e+02 1.26 2.073948393e+02 2.073948393e+02 3.089550607e+02 3.089550607e+02 1.299005176e+02 1.299005176e+02 4.049795360e+02 4.049795360e+02 1.28 1.924509442e+02 1.924509442e+02 2.874474644e+02 2.874474644e+02 1.202569136e+02 1.202569136e+02 3.765999658e+02 3.765999658e+02 1.30 1.784918277e+02 1.784918277e+02 2.673268571e+02 2.673268571e+02 1.112574744e+02 1.112574744e+02 3.500838745e+02 3.500838745e+02 1.32 1.654555438e+02 1.654555438e+02 2.485073021e+02 2.485073021e+02 1.028613985e+02 1.028613985e+02 3.253130765e+02 3.253130765e+02 1.34 1.532839261e+02 1.532839261e+02 2.309080493e+02 2.309080493e+02 9.503038329e+01 9.503038329e+01 3.021767058e+02 3.021767058e+02 1.36 1.419223629e+02 1.419223629e+02 2.144532284e+02 2.144532284e+02 8.772847605e+01 8.772847605e+01 2.805707714e+02 2.805707714e+02 1.38 1.313195849e+02 1.313195849e+02 1.990715602e+02 1.990715602e+02 8.092193348e+01 8.092193348e+01 2.603977391e+02 2.603977391e+02 1.40 1.214274652e+02 1.214274652e+02 1.846960845e+02 1.846960845e+02 7.457908915e+01 7.457908915e+01 2.415661386e+02 2.415661386e+02 1.42 1.122008317e+02 1.122008317e+02 1.712639037e+02 1.712639037e+02 6.867022903e+01 6.867022903e+01 2.239901937e+02 2.239901937e+02 1.44 1.035972900e+02 1.035972900e+02 1.587159417e+02 1.587159417e+02 6.316747416e+01 6.316747416e+01 2.075894750e+02 2.075894750e+02 1.46 9.557705637e+01 9.557705637e+01 1.469967164e+02 1.469967164e+02 5.804467035e+01 5.804467035e+01 1.922885731e+02 1.922885731e+02 1.48 8.810280154e+01 8.810280154e+01 1.360541259e+02 1.360541259e+02 5.327728421e+01 5.327728421e+01 1.780167919e+02 1.780167919e+02 1.50 8.113950269e+01 8.113950269e+01 1.258392473e+02 1.258392473e+02 4.884230550e+01 4.884230550e+01 1.647078595e+02 1.647078595e+02 1.52 7.465430467e+01 7.465430467e+01 1.163061465e+02 1.163061465e+02 4.471815505e+01 4.471815505e+01 1.522996574e+02 1.522996574e+02 1.54 6.861638931e+01 6.861638931e+01 1.074117000e+02 1.074117000e+02 4.088459827e+01 4.088459827e+01 1.407339658e+02 1.407339658e+02 1.56 6.299685236e+01 6.299685236e+01 9.911542659e+01 9.911542659e+01 3.732266368e+01 3.732266368e+01 1.299562232e+02 1.299562232e+02 1.58 5.776858783e+01 5.776858783e+01 9.137932939e+01 9.137932939e+01 3.401456631e+01 3.401456631e+01 1.199153023e+02 1.199153023e+02 1.60 5.290617905e+01 5.290617905e+01 8.416774668e+01 8.416774668e+01 3.094363563e+01 3.094363563e+01 1.105632981e+02 1.105632981e+02 1.62 4.838579624e+01 4.838579624e+01 7.744721180e+01 7.744721180e+01 2.809424773e+01 2.809424773e+01 1.018553289e+02 1.018553289e+02 1.64 4.418510019e+01 4.418510019e+01 7.118632125e+01 7.118632125e+01 2.545176159e+01 2.545176159e+01 9.374935022e+01 9.374935022e+01 1.66 4.028315160e+01 4.028315160e+01 6.535561052e+01 6.535561052e+01 2.300245908e+01 2.300245908e+01 8.620597890e+01 8.620597890e+01 1.68 3.666032583e+01 3.666032583e+01 5.992743726e+01 5.992743726e+01 2.073348857e+01 2.073348857e+01 7.918832873e+01 7.918832873e+01 1.70 3.329823272e+01 3.329823272e+01 5.487587138e+01 5.487587138e+01 1.863281191e+01 1.863281191e+01 7.266185555e+01 7.266185555e+01 1.72 3.017964120e+01 3.017964120e+01 5.017659160e+01 5.017659160e+01 1.668915452e+01 1.668915452e+01 6.659421200e+01 6.659421200e+01 1.74 2.728840840e+01 2.728840840e+01 4.580678816e+01 4.580678816e+01 1.489195856e+01 1.489195856e+01 6.095511098e+01 6.095511098e+01 1.76 2.460941299e+01 2.460941299e+01 4.174507129e+01 4.174507129e+01 1.323133879e+01 1.323133879e+01 5.571619754e+01 5.571619754e+01 1.78 2.212849247e+01 2.212849247e+01 3.797138509e+01 3.797138509e+01 1.169804121e+01 1.169804121e+01 5.085092850e+01 5.085092850e+01 1.80 1.983238430e+01 1.983238430e+01 3.446692657e+01 3.446692657e+01 1.028340403e+01 1.028340403e+01 4.633445947e+01 4.633445947e+01 1.82 1.770867047e+01 1.770867047e+01 3.121406942e+01 3.121406942e+01 8.979321151e+00 8.979321151e+00 4.214353874e+01 4.214353874e+01 1.84 1.574572547e+01 1.574572547e+01 2.819629240e+01 2.819629240e+01 7.778207686e+00 7.778207686e+00 3.825640772e+01 3.825640772e+01 1.86 1.393266735e+01 1.393266735e+01 2.539811197e+01 2.539811197e+01 6.672967687e+00 6.672967687e+00 3.465270741e+01 3.465270741e+01 1.88 1.225931171e+01 1.225931171e+01 2.280501895e+01 2.280501895e+01 5.656963746e+00 5.656963746e+00 3.131339066e+01 3.131339066e+01 1.90 1.071612853e+01 1.071612853e+01 2.040341888e+01 2.040341888e+01 4.723988466e+00 4.723988466e+00 2.822063979e+01 2.822063979e+01 1.92 9.294201546e+00 9.294201546e+00 1.818057613e+01 1.818057613e+01 3.868237648e+00 3.868237648e+00 2.535778931e+01 2.535778931e+01 1.94 7.985190082e+00 7.985190082e+00 1.612456112e+01 1.612456112e+01 3.084285107e+00 3.084285107e+00 2.270925332e+01 2.270925332e+01 1.96 6.781293247e+00 6.781293247e+00 1.422420093e+01 1.422420093e+01 2.367059023e+00 2.367059023e+00 2.026045751e+01 2.026045751e+01 1.98 5.675216245e+00 5.675216245e+00 1.246903270e+01 1.246903270e+01 1.711819717e+00 1.711819717e+00 1.799777525e+01 1.799777525e+01 2.00 4.660138759e+00 4.660138759e+00 1.084925995e+01 1.084925995e+01 1.114138801e+00 1.114138801e+00 1.590846765e+01 1.590846765e+01 2.02 3.729685249e+00 3.729685249e+00 9.355711444e+00 9.355711444e+00 5.698795792e-01 5.698795792e-01 1.398062739e+01 1.398062739e+01 2.04 2.877897059e+00 2.877897059e+00 7.979802589e+00 7.979802589e+00 7.517866558e-02 7.517866558e-02 1.220312593e+01 1.220312593e+01 2.06 2.099206230e+00 2.099206230e+00 6.713499130e+00 6.713499130e+00 -3.735712859e-01 -3.735712859e-01 1.056556408e+01 1.056556408e+01 2.08 1.388410899e+00 1.388410899e+00 5.549283056e+00 5.549283056e+00 -7.797377851e-01 -7.797377851e-01 9.058225614e+00 9.058225614e+00 2.10 7.406522206e-01 7.406522206e-01 4.480120554e+00 4.480120554e+00 -1.146463716e+00 -1.146463716e+00 7.672033739e+00 7.672033739e+00 2.12 1.513926836e-01 1.513926836e-01 3.499431913e+00 3.499431913e+00 -1.476681609e+00 -1.476681609e+00 6.398510312e+00 6.398510312e+00 2.14 -3.836042285e-01 -3.836042285e-01 2.601063247e+00 2.601063247e+00 -1.773127037e+00 -1.773127037e+00 5.229737578e+00 5.229737578e+00 2.16 -8.682931350e-01 -8.682931350e-01 1.779259937e+00 1.779259937e+00 -2.038351179e+00 -2.038351179e+00 4.158322309e+00 4.158322309e+00 2.18 -1.306364678e+00 -1.306364678e+00 1.028641687e+00 1.028641687e+00 -2.274732608e+00 -2.274732608e+00 3.177362173e+00 3.177362173e+00 2.20 -1.701262338e+00 -1.701262338e+00 3.441791010e-01 3.441791010e-01 -2.484488348e+00 -2.484488348e+00 2.280414217e+00 2.280414217e+00 2.22 -2.056198214e+00 -2.056198214e+00 -2.788283207e-01 -2.788283207e-01 -2.669684243e+00 -2.669684243e+00 1.461465323e+00 1.461465323e+00 2.24 -2.374167823e+00 -2.374167823e+00 -8.447728321e-01 -8.447728321e-01 -2.832244679e+00 -2.832244679e+00 7.149045173e-01 7.149045173e-01 2.26 -2.657963989e+00 -2.657963989e+00 -1.357757836e+00 -1.357757836e+00 -2.973961698e+00 -2.973961698e+00 3.549702011e-02 3.549702011e-02 2.28 -2.910189865e+00 -2.910189865e+00 -1.821616091e+00 -1.821616091e+00 -3.096503544e+00 -3.096503544e+00 -5.816400709e-01 -5.816400709e-01 2.30 -3.133271153e+00 -3.133271153e+00 -2.239926799e+00 -2.239926799e+00 -3.201422668e+00 -3.201422668e+00 -1.141060566e+00 -1.141060566e+00 2.32 -3.329467553e+00 -3.329467553e+00 -2.616031648e+00 -2.616031648e+00 -3.290163232e+00 -3.290163232e+00 -1.647010530e+00 -1.647010530e+00 2.34 -3.500883511e+00 -3.500883511e+00 -2.953049870e+00 -2.953049870e+00 -3.364068136e+00 -3.364068136e+00 -2.103448278e+00 -2.103448278e+00 2.36 -3.649478284e+00 -3.649478284e+00 -3.253892363e+00 -3.253892363e+00 -3.424385599e+00 -3.424385599e+00 -2.514063110e+00 -2.514063110e+00 2.38 -3.777075383e+00 -3.777075383e+00 -3.521274955e+00 -3.521274955e+00 -3.472275322e+00 -3.472275322e+00 -2.882292852e+00 -2.882292852e+00 2.40 -3.885371421e+00 -3.885371421e+00 -3.757730838e+00 -3.757730838e+00 -3.508814256e+00 -3.508814256e+00 -3.211340287e+00 -3.211340287e+00 2.42 -3.975944404e+00 -3.975944404e+00 -3.965622242e+00 -3.965622242e+00 -3.535001992e+00 -3.535001992e+00 -3.504188544e+00 -3.504188544e+00 2.44 -4.050261509e+00 -4.050261509e+00 -4.147151379e+00 -4.147151379e+00 -3.551765814e+00 -3.551765814e+00 -3.763615505e+00 -3.763615505e+00 2.46 -4.109686357e+00 -4.109686357e+00 -4.304370714e+00 -4.304370714e+00 -3.559965405e+00 -3.559965405e+00 -3.992207288e+00 -3.992207288e+00 2.48 -4.155485841e+00 -4.155485841e+00 -4.439192591e+00 -4.439192591e+00 -3.560397259e+00 -3.560397259e+00 -4.192370879e+00 -4.192370879e+00 2.50 -4.188836514e+00 -4.188836514e+00 -4.553398271e+00 -4.553398271e+00 -3.553798784e+00 -3.553798784e+00 -4.366345952e+00 -4.366345952e+00 2.52 -4.210830574e+00 -4.210830574e+00 -4.648646393e+00 -4.648646393e+00 -3.540852139e+00 -3.540852139e+00 -4.516215926e+00 -4.516215926e+00 2.54 -4.222481470e+00 -4.222481470e+00 -4.726480920e+00 -4.726480920e+00 -3.522187802e+00 -3.522187802e+00 -4.643918322e+00 -4.643918322e+00 2.56 -4.224729149e+00 -4.224729149e+00 -4.788338578e+00 -4.788338578e+00 -3.498387890e+00 -3.498387890e+00 -4.751254448e+00 -4.751254448e+00 2.58 -4.218444973e+00 -4.218444973e+00 -4.835555835e+00 -4.835555835e+00 -3.469989248e+00 -3.469989248e+00 -4.839898463e+00 -4.839898463e+00 2.60 -4.204436314e+00 -4.204436314e+00 -4.869375442e+00 -4.869375442e+00 -3.437486309e+00 -3.437486309e+00 -4.911405862e+00 -4.911405862e+00 2.62 -4.183450863e+00 -4.183450863e+00 -4.890952559e+00 -4.890952559e+00 -3.401333745e+00 -3.401333745e+00 -4.967221397e+00 -4.967221397e+00 2.64 -4.156180656e+00 -4.156180656e+00 -4.901360499e+00 -4.901360499e+00 -3.361948925e+00 -3.361948925e+00 -5.008686508e+00 -5.008686508e+00 2.66 -4.123265847e+00 -4.123265847e+00 -4.901596108e+00 -4.901596108e+00 -3.319714185e+00 -3.319714185e+00 -5.037046253e+00 -5.037046253e+00 2.68 -4.085298230e+00 -4.085298230e+00 -4.892584809e+00 -4.892584809e+00 -3.274978918e+00 -3.274978918e+00 -5.053455801e+00 -5.053455801e+00 2.70 -4.042824542e+00 -4.042824542e+00 -4.875185318e+00 -4.875185318e+00 -3.228061521e+00 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