# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = CaZn # 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 2.012402633e+02 2.012402633e+02 nan nan 0.90 nan nan nan nan 1.902142051e+02 1.902142051e+02 nan nan 0.92 nan nan nan nan 1.797612536e+02 1.797612536e+02 nan nan 0.94 nan nan nan nan 1.698526762e+02 1.698526762e+02 nan nan 0.96 nan nan nan nan 1.604611394e+02 1.604611394e+02 nan nan 0.98 nan nan nan nan 1.515606419e+02 1.515606419e+02 nan nan 1.00 nan nan nan nan 1.431264517e+02 1.431264517e+02 nan nan 1.02 nan nan nan nan 1.351350459e+02 1.351350459e+02 nan nan 1.04 1.986279983e+02 1.986279983e+02 nan nan 1.275640523e+02 1.275640523e+02 nan nan 1.06 1.875526240e+02 1.875526240e+02 nan nan 1.203921956e+02 1.203921956e+02 nan nan 1.08 1.770610318e+02 1.770610318e+02 nan nan 1.135992443e+02 1.135992443e+02 nan nan 1.10 1.671236019e+02 1.671236019e+02 nan nan 1.071659610e+02 1.071659610e+02 nan nan 1.12 1.577121717e+02 1.577121717e+02 2.853978705e+02 2.853978705e+02 1.010740550e+02 1.010740550e+02 nan nan 1.14 1.487999660e+02 1.487999660e+02 2.690839540e+02 2.690839540e+02 9.530613667e+01 9.530613667e+01 3.298957389e+02 3.298957389e+02 1.16 1.403615304e+02 1.403615304e+02 2.536877310e+02 2.536877310e+02 8.984567463e+01 8.984567463e+01 3.098554432e+02 3.098554432e+02 1.18 1.323726681e+02 1.323726681e+02 2.391567956e+02 2.391567956e+02 8.467695420e+01 8.467695420e+01 2.910302094e+02 2.910302094e+02 1.20 1.248103793e+02 1.248103793e+02 2.254418401e+02 2.254418401e+02 7.978503828e+01 7.978503828e+01 2.733452751e+02 2.733452751e+02 1.22 1.176528035e+02 1.176528035e+02 2.124964636e+02 2.124964636e+02 7.515572992e+01 7.515572992e+01 2.567305636e+02 2.567305636e+02 1.24 1.108791649e+02 1.108791649e+02 2.002769922e+02 2.002769922e+02 7.077553665e+01 7.077553665e+01 2.411203854e+02 2.411203854e+02 1.26 1.044697197e+02 1.044697197e+02 1.887423112e+02 1.887423112e+02 6.663163649e+01 6.663163649e+01 2.264531581e+02 2.264531581e+02 1.28 9.840570647e+01 9.840570647e+01 1.778537088e+02 1.778537088e+02 6.271184556e+01 6.271184556e+01 2.126711459e+02 2.126711459e+02 1.30 9.266929865e+01 9.266929865e+01 1.675747284e+02 1.675747284e+02 5.900458721e+01 5.900458721e+01 1.997202150e+02 1.997202150e+02 1.32 8.724355916e+01 8.724355916e+01 1.578710321e+02 1.578710321e+02 5.549886266e+01 5.549886266e+01 1.875496045e+02 1.875496045e+02 1.34 8.211239739e+01 8.211239739e+01 1.487102714e+02 1.487102714e+02 5.218422290e+01 5.218422290e+01 1.761117125e+02 1.761117125e+02 1.36 7.726052799e+01 7.726052799e+01 1.400619670e+02 1.400619670e+02 4.905074208e+01 4.905074208e+01 1.653618963e+02 1.653618963e+02 1.38 7.267343184e+01 7.267343184e+01 1.318973963e+02 1.318973963e+02 4.608899203e+01 4.608899203e+01 1.552582844e+02 1.552582844e+02 1.40 6.833731867e+01 6.833731867e+01 1.241894875e+02 1.241894875e+02 4.329001804e+01 4.329001804e+01 1.457616019e+02 1.457616019e+02 1.42 6.423909157e+01 6.423909157e+01 1.169127209e+02 1.169127209e+02 4.064531580e+01 4.064531580e+01 1.368350058e+02 1.368350058e+02 1.44 6.036631316e+01 6.036631316e+01 1.100430361e+02 1.100430361e+02 3.814680941e+01 3.814680941e+01 1.284439319e+02 1.284439319e+02 1.46 5.670717334e+01 5.670717334e+01 1.035577449e+02 1.035577449e+02 3.578683046e+01 3.578683046e+01 1.205559509e+02 1.205559509e+02 1.48 5.325045862e+01 5.325045862e+01 9.743545038e+01 9.743545038e+01 3.355809805e+01 3.355809805e+01 1.131406342e+02 1.131406342e+02 1.50 4.998552287e+01 4.998552287e+01 9.165596999e+01 9.165596999e+01 3.145369985e+01 3.145369985e+01 1.061694276e+02 1.061694276e+02 1.52 4.690225950e+01 4.690225950e+01 8.620026430e+01 8.620026430e+01 2.946707397e+01 2.946707397e+01 9.961553387e+01 9.961553387e+01 1.54 4.399107491e+01 4.399107491e+01 8.105036963e+01 8.105036963e+01 2.759199180e+01 2.759199180e+01 9.345380237e+01 9.345380237e+01 1.56 4.124286331e+01 4.124286331e+01 7.618933511e+01 7.618933511e+01 2.582254153e+01 2.582254153e+01 8.766062575e+01 8.766062575e+01 1.58 3.864898266e+01 3.864898266e+01 7.160116345e+01 7.160116345e+01 2.415311263e+01 2.415311263e+01 8.221384335e+01 8.221384335e+01 1.60 3.620123177e+01 3.620123177e+01 6.727075547e+01 6.727075547e+01 2.257838093e+01 2.257838093e+01 7.709265072e+01 7.709265072e+01 1.62 3.389182855e+01 3.389182855e+01 6.318385787e+01 6.318385787e+01 2.109329446e+01 2.109329446e+01 7.227751489e+01 7.227751489e+01 1.64 3.171338924e+01 3.171338924e+01 5.932701441e+01 5.932701441e+01 1.969306003e+01 1.969306003e+01 6.775009505e+01 6.775009505e+01 1.66 2.965890874e+01 2.965890874e+01 5.568751973e+01 5.568751973e+01 1.837313037e+01 1.837313037e+01 6.349316823e+01 6.349316823e+01 1.68 2.772174172e+01 2.772174172e+01 5.225337632e+01 5.225337632e+01 1.712919195e+01 1.712919195e+01 5.949055980e+01 5.949055980e+01 1.70 2.589558484e+01 2.589558484e+01 4.901325377e+01 4.901325377e+01 1.595715332e+01 1.595715332e+01 5.572707827e+01 5.572707827e+01 1.72 2.417445965e+01 2.417445965e+01 4.595645069e+01 4.595645069e+01 1.485313411e+01 1.485313411e+01 5.218845430e+01 5.218845430e+01 1.74 2.255269647e+01 2.255269647e+01 4.307285873e+01 4.307285873e+01 1.381345448e+01 1.381345448e+01 4.886128348e+01 4.886128348e+01 1.76 2.102491892e+01 2.102491892e+01 4.035292896e+01 4.035292896e+01 1.283462510e+01 1.283462510e+01 4.573297289e+01 4.573297289e+01 1.78 1.958602927e+01 1.958602927e+01 3.778764000e+01 3.778764000e+01 1.191333766e+01 1.191333766e+01 4.279169083e+01 4.279169083e+01 1.80 1.823119451e+01 1.823119451e+01 3.536846824e+01 3.536846824e+01 1.104645576e+01 1.104645576e+01 4.002631990e+01 4.002631990e+01 1.82 1.695583306e+01 1.695583306e+01 3.308735972e+01 3.308735972e+01 1.023100632e+01 1.023100632e+01 3.742641294e+01 3.742641294e+01 1.84 1.575560214e+01 1.575560214e+01 3.093670365e+01 3.093670365e+01 9.464171365e+00 9.464171365e+00 3.498215178e+01 3.498215178e+01 1.86 1.462638576e+01 1.462638576e+01 2.890930758e+01 2.890930758e+01 8.743280230e+00 8.743280230e+00 3.268430857e+01 3.268430857e+01 1.88 1.356428330e+01 1.356428330e+01 2.699837390e+01 2.699837390e+01 8.065802116e+00 8.065802116e+00 3.052420956e+01 3.052420956e+01 1.90 1.256559861e+01 1.256559861e+01 2.519747780e+01 2.519747780e+01 7.429339049e+00 7.429339049e+00 2.849370110e+01 2.849370110e+01 1.92 1.162682974e+01 1.162682974e+01 2.350054646e+01 2.350054646e+01 6.831619159e+00 6.831619159e+00 2.658511783e+01 2.658511783e+01 1.94 1.074465904e+01 1.074465904e+01 2.190183945e+01 2.190183945e+01 6.270490292e+00 6.270490292e+00 2.479125286e+01 2.479125286e+01 1.96 9.915943841e+00 9.915943841e+00 2.039593030e+01 2.039593030e+01 5.743913941e+00 5.743913941e+00 2.310532973e+01 2.310532973e+01 1.98 9.137707581e+00 9.137707581e+00 1.897768907e+01 1.897768907e+01 5.249959467e+00 5.249959467e+00 2.152097624e+01 2.152097624e+01 2.00 8.407131328e+00 8.407131328e+00 1.764226597e+01 1.764226597e+01 4.786798614e+00 4.786798614e+00 2.003219982e+01 2.003219982e+01 2.02 7.721545759e+00 7.721545759e+00 1.638507588e+01 1.638507588e+01 4.352700284e+00 4.352700284e+00 1.863336449e+01 1.863336449e+01 2.04 7.078423519e+00 7.078423519e+00 1.520178377e+01 1.520178377e+01 3.946025581e+00 3.946025581e+00 1.731916917e+01 1.731916917e+01 2.06 6.475371959e+00 6.475371959e+00 1.408829094e+01 1.408829094e+01 3.565223088e+00 3.565223088e+00 1.608462745e+01 1.608462745e+01 2.08 5.910126236e+00 5.910126236e+00 1.304072208e+01 1.304072208e+01 3.208824387e+00 3.208824387e+00 1.492504855e+01 1.492504855e+01 2.10 5.380542751e+00 5.380542751e+00 1.205541295e+01 1.205541295e+01 2.875439795e+00 2.875439795e+00 1.383601943e+01 1.383601943e+01 2.12 4.884592918e+00 4.884592918e+00 1.112889891e+01 1.112889891e+01 2.563754319e+00 2.563754319e+00 1.281338806e+01 1.281338806e+01 2.14 4.420357236e+00 4.420357236e+00 1.025790396e+01 1.025790396e+01 2.272523801e+00 2.272523801e+00 1.185324772e+01 1.185324772e+01 2.16 3.986019666e+00 3.986019666e+00 9.439330460e+00 9.439330460e+00 2.000571265e+00 2.000571265e+00 1.095192222e+01 1.095192222e+01 2.18 3.579862273e+00 3.579862273e+00 8.670249415e+00 8.670249415e+00 1.746783444e+00 1.746783444e+00 1.010595207e+01 1.010595207e+01 2.20 3.200260154e+00 3.200260154e+00 7.947891297e+00 7.947891297e+00 1.510107474e+00 1.510107474e+00 9.312081490e+00 9.312081490e+00 2.22 2.845676606e+00 2.845676606e+00 7.269637369e+00 7.269637369e+00 1.289547762e+00 1.289547762e+00 8.567246224e+00 8.567246224e+00 2.24 2.514658538e+00 2.514658538e+00 6.633011506e+00 6.633011506e+00 1.084163003e+00 1.084163003e+00 7.868562074e+00 7.868562074e+00 2.26 2.205832122e+00 2.205832122e+00 6.035672454e+00 6.035672454e+00 8.930633567e-01 8.930633567e-01 7.213314165e+00 7.213314165e+00 2.28 1.917898651e+00 1.917898651e+00 5.475406526e+00 5.475406526e+00 7.154077540e-01 7.154077540e-01 6.598946849e+00 6.598946849e+00 2.30 1.649630614e+00 1.649630614e+00 4.950120694e+00 4.950120694e+00 5.504013486e-01 5.504013486e-01 6.023054226e+00 6.023054226e+00 2.32 1.399867962e+00 1.399867962e+00 4.457836064e+00 4.457836064e+00 3.972930923e-01 3.972930923e-01 5.483371250e+00 5.483371250e+00 2.34 1.167514570e+00 1.167514570e+00 3.996681706e+00 3.996681706e+00 2.553734341e-01 2.553734341e-01 4.977765363e+00 4.977765363e+00 2.36 9.515348711e-01 9.515348711e-01 3.564888825e+00 3.564888825e+00 1.239721359e-01 1.239721359e-01 4.504228648e+00 4.504228648e+00 2.38 7.509506667e-01 7.509506667e-01 3.160785246e+00 3.160785246e+00 2.456197867e-03 2.456197867e-03 4.060870452e+00 4.060870452e+00 2.40 5.648380937e-01 5.648380937e-01 2.782790203e+00 2.782790203e+00 -1.097721095e-01 -1.097721095e-01 3.645910454e+00 3.645910454e+00 2.42 3.923247497e-01 3.923247497e-01 2.429409411e+00 2.429409411e+00 -2.132771147e-01 -2.132771147e-01 3.257672151e+00 3.257672151e+00 2.44 2.325869625e-01 2.325869625e-01 2.099230401e+00 2.099230401e+00 -3.085915185e-01 -3.085915185e-01 2.894576745e+00 2.894576745e+00 2.46 8.484719972e-02 8.484719972e-02 1.790918118e+00 1.790918118e+00 -3.962180770e-01 -3.962180770e-01 2.555137385e+00 2.555137385e+00 2.48 -5.162838918e-02 -5.162838918e-02 1.503210745e+00 1.503210745e+00 -4.766311989e-01 -4.766311989e-01 2.237953765e+00 2.237953765e+00 2.50 -1.775323055e-01 -1.775323055e-01 1.234915761e+00 1.234915761e+00 -5.502784605e-01 -5.502784605e-01 1.941707040e+00 1.941707040e+00 2.52 -2.935179140e-01 -2.935179140e-01 9.849062107e-01 9.849062107e-01 -6.175820441e-01 -6.175820441e-01 1.665155052e+00 1.665155052e+00 2.54 -4.002015417e-01 -4.002015417e-01 7.521171717e-01 7.521171717e-01 -6.789401011e-01 -6.789401011e-01 1.407127838e+00 1.407127838e+00 2.56 -4.981644688e-01 -4.981644688e-01 5.355424161e-01 5.355424161e-01 -7.347280463e-01 -7.347280463e-01 1.166523405e+00 1.166523405e+00 2.58 -5.879548172e-01 -5.879548172e-01 3.342312476e-01 3.342312476e-01 -7.852997847e-01 -7.852997847e-01 9.423037578e-01 9.423037578e-01 2.60 -6.700893411e-01 -6.700893411e-01 1.472855129e-01 1.472855129e-01 -8.309888754e-01 -8.309888754e-01 7.334911673e-01 7.334911673e-01 2.62 -7.450551247e-01 -7.450551247e-01 -2.614323170e-02 -2.614323170e-02 -8.721096349e-01 -8.721096349e-01 5.391646537e-01 5.391646537e-01 2.64 -8.133111925e-01 -8.133111925e-01 -1.868563965e-01 -1.868563965e-01 -9.089581839e-01 -9.089581839e-01 3.584566834e-01 3.584566834e-01 2.66 -8.752900354e-01 -8.752900354e-01 -3.356108962e-01 -3.356108962e-01 -9.418134393e-01 -9.418134393e-01 1.905500596e-01 1.905500596e-01 2.68 -9.313990575e-01 -9.313990575e-01 -4.731215478e-01 -4.731215478e-01 -9.709380544e-01 -9.709380544e-01 3.467499691e-02 3.467499691e-02 2.70 -9.820219474e-01 -9.820219474e-01 -6.000633434e-01 -6.000633434e-01 -9.965793113e-01 -9.965793113e-01 -1.098936311e-01 -1.098936311e-01 2.72 -1.027519978e+00 -1.027519978e+00 -7.170735994e-01 -7.170735994e-01 -1.018969965e+00 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-1.101539920e+00 -9.336063061e-01 -9.336063061e-01 2.88 -1.243882897e+00 -1.243882897e+00 -1.361181443e+00 -1.361181443e+00 -1.104807672e+00 -1.104807672e+00 -1.002848439e+00 -1.002848439e+00 2.90 -1.256377142e+00 -1.256377142e+00 -1.412197264e+00 -1.412197264e+00 -1.106385194e+00 -1.106385194e+00 -1.066080308e+00 -1.066080308e+00 2.92 -1.266367765e+00 -1.266367765e+00 -1.457980911e+00 -1.457980911e+00 -1.106397769e+00 -1.106397769e+00 -1.123677327e+00 -1.123677327e+00 2.94 -1.274038018e+00 -1.274038018e+00 -1.498868355e+00 -1.498868355e+00 -1.104962982e+00 -1.104962982e+00 -1.175993038e+00 -1.175993038e+00 2.96 -1.279559898e+00 -1.279559898e+00 -1.535176286e+00 -1.535176286e+00 -1.102191153e+00 -1.102191153e+00 -1.223360364e+00 -1.223360364e+00 2.98 -1.283094782e+00 -1.283094782e+00 -1.567203168e+00 -1.567203168e+00 -1.098185761e+00 -1.098185761e+00 -1.266092799e+00 -1.266092799e+00 3.00 -1.284794033e+00 -1.284794033e+00 -1.595230235e+00 -1.595230235e+00 -1.093043836e+00 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