# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Maisel-S-B-Ko-W-S-Zhang-J-L-et-al--V-Ni-Ti # implementation = 2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1 # composition = NiV # 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 3.199008934e+02 3.199008934e+02 nan nan 0.80 nan nan nan nan 2.994142230e+02 2.994142230e+02 nan nan 0.82 nan nan nan nan 2.802181857e+02 2.802181857e+02 nan nan 0.84 nan nan nan nan 2.622285077e+02 2.622285077e+02 nan nan 0.86 nan nan nan nan 2.453667819e+02 2.453667819e+02 nan nan 0.88 nan nan nan nan 2.295600323e+02 2.295600323e+02 nan nan 0.90 3.882882259e+02 3.882882259e+02 nan nan 2.147403112e+02 2.147403112e+02 nan nan 0.92 3.631635576e+02 3.631635576e+02 nan nan 2.008443294e+02 2.008443294e+02 nan nan 0.94 3.395969084e+02 3.395969084e+02 nan nan 1.878131132e+02 1.878131132e+02 nan nan 0.96 3.174920749e+02 3.174920749e+02 nan nan 1.755916889e+02 1.755916889e+02 nan nan 0.98 2.967588836e+02 2.967588836e+02 4.154630570e+02 4.154630570e+02 1.641287919e+02 1.641287919e+02 nan nan 1.00 2.773128038e+02 2.773128038e+02 3.900446630e+02 3.900446630e+02 1.533765971e+02 1.533765971e+02 3.972137309e+02 3.972137309e+02 1.02 2.590745871e+02 2.590745871e+02 3.660611565e+02 3.660611565e+02 1.432904709e+02 1.432904709e+02 3.730664930e+02 3.730664930e+02 1.04 2.419699293e+02 2.419699293e+02 3.434356669e+02 3.434356669e+02 1.338287423e+02 1.338287423e+02 3.502721984e+02 3.502721984e+02 1.06 2.259291550e+02 2.259291550e+02 3.220952593e+02 3.220952593e+02 1.249524907e+02 1.249524907e+02 3.287589038e+02 3.287589038e+02 1.08 2.108869229e+02 2.108869229e+02 3.019707436e+02 3.019707436e+02 1.166253506e+02 1.166253506e+02 3.084583285e+02 3.084583285e+02 1.10 1.967819496e+02 1.967819496e+02 2.829964911e+02 2.829964911e+02 1.088133309e+02 1.088133309e+02 2.893056755e+02 2.893056755e+02 1.12 1.835567524e+02 1.835567524e+02 2.651102602e+02 2.651102602e+02 1.014846478e+02 1.014846478e+02 2.712394623e+02 2.712394623e+02 1.14 1.711574081e+02 1.711574081e+02 2.482530299e+02 2.482530299e+02 9.460957049e+01 9.460957049e+01 2.542013587e+02 2.542013587e+02 1.16 1.595333278e+02 1.595333278e+02 2.323688408e+02 2.323688408e+02 8.816027830e+01 8.816027830e+01 2.381360321e+02 2.381360321e+02 1.18 1.486370459e+02 1.486370459e+02 2.174046436e+02 2.174046436e+02 8.211072856e+01 8.211072856e+01 2.229910003e+02 2.229910003e+02 1.20 1.384240236e+02 1.384240236e+02 2.033101549e+02 2.033101549e+02 7.643653442e+01 7.643653442e+01 2.087164908e+02 2.087164908e+02 1.22 1.288524640e+02 1.288524640e+02 1.900377189e+02 1.900377189e+02 7.111485164e+01 7.111485164e+01 1.952653068e+02 1.952653068e+02 1.24 1.198831403e+02 1.198831403e+02 1.775421768e+02 1.775421768e+02 6.612427375e+01 6.612427375e+01 1.825927000e+02 1.825927000e+02 1.26 1.114792342e+02 1.114792342e+02 1.657807412e+02 1.657807412e+02 6.144473502e+01 6.144473502e+01 1.706562480e+02 1.706562480e+02 1.28 1.036061848e+02 1.036061848e+02 1.547128773e+02 1.547128773e+02 5.705742035e+01 5.705742035e+01 1.594157394e+02 1.594157394e+02 1.30 9.623154816e+01 9.623154816e+01 1.443001893e+02 1.443001893e+02 5.294468192e+01 5.294468192e+01 1.488330625e+02 1.488330625e+02 1.32 8.932486434e+01 8.932486434e+01 1.345063124e+02 1.345063124e+02 4.908996173e+01 4.908996173e+01 1.388721007e+02 1.388721007e+02 1.34 8.285753424e+01 8.285753424e+01 1.252968095e+02 1.252968095e+02 4.547771971e+01 4.547771971e+01 1.294986321e+02 1.294986321e+02 1.36 7.680270373e+01 7.680270373e+01 1.166390740e+02 1.166390740e+02 4.209336713e+01 4.209336713e+01 1.206802342e+02 1.206802342e+02 1.38 7.113515527e+01 7.113515527e+01 1.085022362e+02 1.085022362e+02 3.892320451e+01 3.892320451e+01 1.123861930e+02 1.123861930e+02 1.40 6.583120647e+01 6.583120647e+01 1.008570743e+02 1.008570743e+02 3.595436414e+01 3.595436414e+01 1.045874168e+02 1.045874168e+02 1.42 6.086861514e+01 6.086861514e+01 9.367593057e+01 9.367593057e+01 3.317475649e+01 3.317475649e+01 9.725635375e+01 9.725635375e+01 1.44 5.622649022e+01 5.622649022e+01 8.693263090e+01 8.693263090e+01 3.057302040e+01 3.057302040e+01 9.036691386e+01 9.036691386e+01 1.46 5.188520857e+01 5.188520857e+01 8.060240835e+01 8.060240835e+01 2.813847675e+01 2.813847675e+01 8.389439431e+01 8.389439431e+01 1.48 4.782633687e+01 4.782633687e+01 7.466183069e+01 7.466183069e+01 2.586108527e+01 2.586108527e+01 7.781540881e+01 7.781540881e+01 1.50 4.403255845e+01 4.403255845e+01 6.908873133e+01 6.908873133e+01 2.373140430e+01 2.373140430e+01 7.210782013e+01 7.210782013e+01 1.52 4.048760485e+01 4.048760485e+01 6.386214377e+01 6.386214377e+01 2.174055332e+01 2.174055332e+01 6.675067616e+01 6.675067616e+01 1.54 3.717619158e+01 3.717619158e+01 5.896223927e+01 5.896223927e+01 1.988017794e+01 1.988017794e+01 6.172414896e+01 6.172414896e+01 1.56 3.408395791e+01 3.408395791e+01 5.437026754e+01 5.437026754e+01 1.814241724e+01 1.814241724e+01 5.700947685e+01 5.700947685e+01 1.58 3.119741055e+01 3.119741055e+01 5.006850054e+01 5.006850054e+01 1.651987331e+01 1.651987331e+01 5.258890941e+01 5.258890941e+01 1.60 2.850387067e+01 2.850387067e+01 4.604017891e+01 4.604017891e+01 1.500558270e+01 1.500558270e+01 4.844565515e+01 4.844565515e+01 1.62 2.599142439e+01 2.599142439e+01 4.226946125e+01 4.226946125e+01 1.359298979e+01 1.359298979e+01 4.456383179e+01 4.456383179e+01 1.64 2.364887629e+01 2.364887629e+01 3.874137586e+01 3.874137586e+01 1.227592188e+01 1.227592188e+01 4.092841905e+01 4.092841905e+01 1.66 2.146570574e+01 2.146570574e+01 3.544177490e+01 3.544177490e+01 1.104856584e+01 1.104856584e+01 3.752521374e+01 3.752521374e+01 1.68 1.943202608e+01 1.943202608e+01 3.235729095e+01 3.235729095e+01 9.905446308e+00 9.905446308e+00 3.434078714e+01 3.434078714e+01 1.70 1.753854621e+01 1.753854621e+01 2.947529570e+01 2.947529570e+01 8.841405294e+00 8.841405294e+00 3.136244452e+01 3.136244452e+01 1.72 1.577653461e+01 1.577653461e+01 2.678386074e+01 2.678386074e+01 7.851583155e+00 7.851583155e+00 2.857818663e+01 2.857818663e+01 1.74 1.413778554e+01 1.413778554e+01 2.427172038e+01 2.427172038e+01 6.931400938e+00 6.931400938e+00 2.597667321e+01 2.597667321e+01 1.76 1.261458736e+01 1.261458736e+01 2.192823638e+01 2.192823638e+01 6.076544045e+00 6.076544045e+00 2.354718834e+01 2.354718834e+01 1.78 1.119969276e+01 1.119969276e+01 1.974336442e+01 1.974336442e+01 5.282947314e+00 5.282947314e+00 2.127960743e+01 2.127960743e+01 1.80 9.886290833e+00 9.886290833e+00 1.770762236e+01 1.770762236e+01 4.546781648e+00 4.546781648e+00 1.916436604e+01 1.916436604e+01 1.82 8.667980841e+00 8.667980841e+00 1.581206008e+01 1.581206008e+01 3.864442245e+00 3.864442245e+00 1.719243020e+01 1.719243020e+01 1.84 7.538747596e+00 7.538747596e+00 1.404823090e+01 1.404823090e+01 3.232538696e+00 3.232538696e+00 1.535526819e+01 1.535526819e+01 1.86 6.492938349e+00 6.492938349e+00 1.240816450e+01 1.240816450e+01 2.647887016e+00 2.647887016e+00 1.364482395e+01 1.364482395e+01 1.88 5.525241050e+00 5.525241050e+00 1.088434119e+01 1.088434119e+01 2.107503562e+00 2.107503562e+00 1.205349157e+01 1.205349157e+01 1.90 4.630663989e+00 4.630663989e+00 9.469667534e+00 9.469667534e+00 1.608600556e+00 1.608600556e+00 1.057409137e+01 1.057409137e+01 1.92 3.804516651e+00 3.804516651e+00 8.157453287e+00 8.157453287e+00 1.148582279e+00 1.148582279e+00 9.199847025e+00 9.199847025e+00 1.94 3.042391746e+00 3.042391746e+00 6.941389444e+00 6.941389444e+00 7.250404117e-01 7.250404117e-01 7.924363909e+00 7.924363909e+00 1.96 2.340148397e+00 2.340148397e+00 5.815527534e+00 5.815527534e+00 3.357464180e-01 3.357464180e-01 6.741608609e+00 6.741608609e+00 1.98 1.693896348e+00 1.693896348e+00 4.774259924e+00 4.774259924e+00 -2.136138354e-02 -2.136138354e-02 5.645889440e+00 5.645889440e+00 2.00 1.099981208e+00 1.099981208e+00 3.812301185e+00 3.812301185e+00 -3.481975600e-01 -3.481975600e-01 4.631837981e+00 4.631837981e+00 2.02 5.549706904e-01 5.549706904e-01 2.924670456e+00 2.924670456e+00 -6.465557218e-01 -6.465557218e-01 3.694391602e+00 3.694391602e+00 2.04 5.564175452e-02 5.564175452e-02 2.106674695e+00 2.106674695e+00 -9.181381047e-01 -9.181381047e-01 2.828776848e+00 2.828776848e+00 2.06 -4.010313277e-01 -4.010313277e-01 1.353892843e+00 1.353892843e+00 -1.164583223e+00 -1.164583223e+00 2.030493731e+00 2.030493731e+00 2.08 -8.178880630e-01 -8.178880630e-01 6.621608314e-01 6.621608314e-01 -1.387485781e+00 -1.387485781e+00 1.295300832e+00 1.295300832e+00 2.10 -1.197592089e+00 -1.197592089e+00 2.755735208e-02 2.755735208e-02 -1.588404910e+00 -1.588404910e+00 6.192011607e-01 6.192011607e-01 2.12 -1.542640857e+00 -1.542640857e+00 -5.536095836e-01 -5.536095836e-01 -1.768860337e+00 -1.768860337e+00 -1.571213888e-03 -1.571213888e-03 2.14 -1.855374847e+00 -1.855374847e+00 -1.084815384e+00 -1.084815384e+00 -1.930319860e+00 -1.930319860e+00 -5.705638406e-01 -5.705638406e-01 2.16 -2.137986534e+00 -2.137986534e+00 -1.569330948e+00 -1.569330948e+00 -2.074183657e+00 -2.074183657e+00 -1.091117913e+00 -1.091117913e+00 2.18 -2.392529281e+00 -2.392529281e+00 -2.010234065e+00 -2.010234065e+00 -2.201769409e+00 -2.201769409e+00 -1.566379628e+00 -1.566379628e+00 2.20 -2.620926388e+00 -2.620926388e+00 -2.410420230e+00 -2.410420230e+00 -2.314305450e+00 -2.314305450e+00 -1.999310978e+00 -1.999310978e+00 2.22 -2.824980323e+00 -2.824980323e+00 -2.772612867e+00 -2.772612867e+00 -2.412928285e+00 -2.412928285e+00 -2.392699958e+00 -2.392699958e+00 2.24 -3.006381974e+00 -3.006381974e+00 -3.099372996e+00 -3.099372996e+00 -2.498686756e+00 -2.498686756e+00 -2.749170213e+00 -2.749170213e+00 2.26 -3.166719640e+00 -3.166719640e+00 -3.393108396e+00 -3.393108396e+00 -2.572549796e+00 -2.572549796e+00 -3.071190212e+00 -3.071190212e+00 2.28 -3.307487253e+00 -3.307487253e+00 -3.656082264e+00 -3.656082264e+00 -2.635415370e+00 -2.635415370e+00 -3.361081900e+00 -3.361081900e+00 2.30 -3.430091423e+00 -3.430091423e+00 -3.890421399e+00 -3.890421399e+00 -2.688118898e+00 -2.688118898e+00 -3.621028895e+00 -3.621028895e+00 2.32 -3.535857086e+00 -3.535857086e+00 -4.098123960e+00 -4.098123960e+00 -2.731440248e+00 -2.731440248e+00 -3.853084266e+00 -3.853084266e+00 2.34 -3.626031766e+00 -3.626031766e+00 -4.281066791e+00 -4.281066791e+00 -2.766109132e+00 -2.766109132e+00 -4.059177866e+00 -4.059177866e+00 2.36 -3.701788780e+00 -3.701788780e+00 -4.441012346e+00 -4.441012346e+00 -2.792809208e+00 -2.792809208e+00 -4.241123293e+00 -4.241123293e+00 2.38 -3.764229858e+00 -3.764229858e+00 -4.579615247e+00 -4.579615247e+00 -2.812181317e+00 -2.812181317e+00 -4.400624469e+00 -4.400624469e+00 2.40 -3.814387604e+00 -3.814387604e+00 -4.698428474e+00 -4.698428474e+00 -2.824826187e+00 -2.824826187e+00 -4.539281859e+00 -4.539281859e+00 2.42 -3.853228184e+00 -3.853228184e+00 -4.798909226e+00 -4.798909226e+00 -2.831306838e+00 -2.831306838e+00 -4.658598365e+00 -4.658598365e+00 2.44 -3.881654380e+00 -3.881654380e+00 -4.882424453e+00 -4.882424453e+00 -2.832150800e+00 -2.832150800e+00 -4.759984898e+00 -4.759984898e+00 2.46 -3.900509013e+00 -3.900509013e+00 -4.950256085e+00 -4.950256085e+00 -2.827852179e+00 -2.827852179e+00 -4.844765637e+00 -4.844765637e+00 2.48 -3.910578611e+00 -3.910578611e+00 -5.003605984e+00 -5.003605984e+00 -2.818873602e+00 -2.818873602e+00 -4.914183025e+00 -4.914183025e+00 2.50 -3.912597136e+00 -3.912597136e+00 -5.043600608e+00 -5.043600608e+00 -2.805648055e+00 -2.805648055e+00 -4.969402471e+00 -4.969402471e+00 2.52 -3.907249600e+00 -3.907249600e+00 -5.071295429e+00 -5.071295429e+00 -2.788580601e+00 -2.788580601e+00 -5.011516806e+00 -5.011516806e+00 2.54 -3.895175455e+00 -3.895175455e+00 -5.087679107e+00 -5.087679107e+00 -2.768050011e+00 -2.768050011e+00 -5.041550504e+00 -5.041550504e+00 2.56 -3.876971693e+00 -3.876971693e+00 -5.093677425e+00 -5.093677425e+00 -2.744410271e+00 -2.744410271e+00 -5.060463653e+00 -5.060463653e+00 2.58 -3.853195661e+00 -3.853195661e+00 -5.090157011e+00 -5.090157011e+00 -2.716321415e+00 -2.716321415e+00 -5.069155724e+00 -5.069155724e+00 2.60 -3.824367622e+00 -3.824367622e+00 -5.077928858e+00 -5.077928858e+00 -2.670022702e+00 -2.670022702e+00 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