# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Smirnova-D-E-Starikov-S-V-Vlasova-A-M--Mg-H # implementation = 2018--Smirnova-D-E--Mg-H--LAMMPS--ipr1 # composition = HMg # 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 7.482400439e+01 7.482400439e+01 nan nan 0.86 nan nan nan nan 6.693739769e+01 6.693739769e+01 nan nan 0.88 nan nan nan nan 6.004503814e+01 6.004503814e+01 nan nan 0.90 nan nan nan nan 5.402677922e+01 5.402677922e+01 nan nan 0.92 nan nan nan nan 4.878909742e+01 4.878909742e+01 nan nan 0.94 nan nan nan nan 4.421196764e+01 4.421196764e+01 nan nan 0.96 7.587814333e+01 7.587814333e+01 nan nan 4.018396630e+01 4.018396630e+01 nan nan 0.98 6.852178585e+01 6.852178585e+01 nan nan 3.663370657e+01 3.663370657e+01 nan nan 1.00 6.196630263e+01 6.196630263e+01 nan nan 3.346723136e+01 3.346723136e+01 nan nan 1.02 5.620014893e+01 5.620014893e+01 nan nan 3.059703446e+01 3.059703446e+01 nan nan 1.04 5.112244086e+01 5.112244086e+01 nan nan 2.795644610e+01 2.795644610e+01 nan nan 1.06 4.663139773e+01 4.663139773e+01 nan nan 2.551611848e+01 2.551611848e+01 nan nan 1.08 4.262760993e+01 4.262760993e+01 6.913214976e+01 6.913214976e+01 2.326287317e+01 2.326287317e+01 7.561543141e+01 7.561543141e+01 1.10 3.906128263e+01 3.906128263e+01 6.330124789e+01 6.330124789e+01 2.117951746e+01 2.117951746e+01 6.995604649e+01 6.995604649e+01 1.12 3.574912008e+01 3.574912008e+01 5.771839959e+01 5.771839959e+01 1.916829009e+01 1.916829009e+01 6.450363385e+01 6.450363385e+01 1.14 3.279978503e+01 3.279978503e+01 5.259610521e+01 5.259610521e+01 1.733118756e+01 1.733118756e+01 5.942986975e+01 5.942986975e+01 1.16 3.004323688e+01 3.004323688e+01 4.781430668e+01 4.781430668e+01 1.560128957e+01 1.560128957e+01 5.461284253e+01 5.461284253e+01 1.18 2.741263224e+01 2.741263224e+01 4.339100774e+01 4.339100774e+01 1.398061110e+01 1.398061110e+01 5.005719295e+01 5.005719295e+01 1.20 2.492073031e+01 2.492073031e+01 3.929867443e+01 3.929867443e+01 1.245618737e+01 1.245618737e+01 4.574694075e+01 4.574694075e+01 1.22 2.256220101e+01 2.256220101e+01 3.554180584e+01 3.554180584e+01 1.103437455e+01 1.103437455e+01 4.166650608e+01 4.166650608e+01 1.24 2.033956707e+01 2.033956707e+01 3.210468941e+01 3.210468941e+01 9.712741270e+00 9.712741270e+00 3.781390227e+01 3.781390227e+01 1.26 1.824553306e+01 1.824553306e+01 2.894231061e+01 2.894231061e+01 8.475303018e+00 8.475303018e+00 3.417369594e+01 3.417369594e+01 1.28 1.628854620e+01 1.628854620e+01 2.604131529e+01 2.604131529e+01 7.323088739e+00 7.323088739e+00 3.077889622e+01 3.077889622e+01 1.30 1.448536664e+01 1.448536664e+01 2.340199862e+01 2.340199862e+01 6.262666748e+00 6.262666748e+00 2.765244936e+01 2.765244936e+01 1.32 1.284044945e+01 1.284044945e+01 2.101265726e+01 2.101265726e+01 5.293297367e+00 5.293297367e+00 2.479725576e+01 2.479725576e+01 1.34 1.134485085e+01 1.134485085e+01 1.885901792e+01 1.885901792e+01 4.412339131e+00 4.412339131e+00 2.221518847e+01 2.221518847e+01 1.36 9.980838067e+00 9.980838067e+00 1.693314812e+01 1.693314812e+01 3.620120303e+00 3.620120303e+00 1.989903472e+01 1.989903472e+01 1.38 8.724821847e+00 8.724821847e+00 1.520490000e+01 1.520490000e+01 2.906068860e+00 2.906068860e+00 1.782714288e+01 1.782714288e+01 1.40 7.577692762e+00 7.577692762e+00 1.362970018e+01 1.362970018e+01 2.253726326e+00 2.253726326e+00 1.598008048e+01 1.598008048e+01 1.42 6.534900193e+00 6.534900193e+00 1.217581658e+01 1.217581658e+01 1.652609264e+00 1.652609264e+00 1.434977770e+01 1.434977770e+01 1.44 5.585314796e+00 5.585314796e+00 1.083714858e+01 1.083714858e+01 1.107093643e+00 1.107093643e+00 1.291049904e+01 1.291049904e+01 1.46 4.725136976e+00 4.725136976e+00 9.625881629e+00 9.625881629e+00 6.265233110e-01 6.265233110e-01 1.162588931e+01 1.162588931e+01 1.48 3.957292886e+00 3.957292886e+00 8.532482223e+00 8.532482223e+00 2.060440650e-01 2.060440650e-01 1.046768022e+01 1.046768022e+01 1.50 3.268986083e+00 3.268986083e+00 7.539490219e+00 7.539490219e+00 -1.639259759e-01 -1.639259759e-01 9.418416832e+00 9.418416832e+00 1.52 2.644512007e+00 2.644512007e+00 6.630190292e+00 6.630190292e+00 -4.924558186e-01 -4.924558186e-01 8.464684786e+00 8.464684786e+00 1.54 2.072386646e+00 2.072386646e+00 5.794936547e+00 5.794936547e+00 -7.846413746e-01 -7.846413746e-01 7.595616234e+00 7.595616234e+00 1.56 1.559725552e+00 1.559725552e+00 5.043843279e+00 5.043843279e+00 -1.035486402e+00 -1.035486402e+00 6.798364425e+00 6.798364425e+00 1.58 1.099690590e+00 1.099690590e+00 4.372910991e+00 4.372910991e+00 -1.247376519e+00 -1.247376519e+00 6.077554033e+00 6.077554033e+00 1.60 6.848095374e-01 6.848095374e-01 3.773948268e+00 3.773948268e+00 -1.425568691e+00 -1.425568691e+00 5.429113942e+00 5.429113942e+00 1.62 3.104171353e-01 3.104171353e-01 3.234210083e+00 3.234210083e+00 -1.577485133e+00 -1.577485133e+00 4.844148572e+00 4.844148572e+00 1.64 -2.609464081e-02 -2.609464081e-02 2.739833248e+00 2.739833248e+00 -1.710874104e+00 -1.710874104e+00 4.312953118e+00 4.312953118e+00 1.66 -3.281966746e-01 -3.281966746e-01 2.276971533e+00 2.276971533e+00 -1.833204715e+00 -1.833204715e+00 3.823008596e+00 3.823008596e+00 1.68 -5.983183585e-01 -5.983183585e-01 1.839252940e+00 1.839252940e+00 -1.947245265e+00 -1.947245265e+00 3.363288431e+00 3.363288431e+00 1.70 -8.404810430e-01 -8.404810430e-01 1.432486517e+00 1.432486517e+00 -2.049438433e+00 -2.049438433e+00 2.937926568e+00 2.937926568e+00 1.72 -1.060359165e+00 -1.060359165e+00 1.057982117e+00 1.057982117e+00 -2.144335390e+00 -2.144335390e+00 2.541417042e+00 2.541417042e+00 1.74 -1.262434742e+00 -1.262434742e+00 7.169100795e-01 7.169100795e-01 -2.251996116e+00 -2.251996116e+00 2.171559978e+00 2.171559978e+00 1.76 -1.447330409e+00 -1.447330409e+00 4.105741903e-01 4.105741903e-01 -2.312569517e+00 -2.312569517e+00 1.829128052e+00 1.829128052e+00 1.78 -1.608346011e+00 -1.608346011e+00 1.378539851e-01 1.378539851e-01 -2.354000623e+00 -2.354000623e+00 1.510936799e+00 1.510936799e+00 1.80 -1.744383617e+00 -1.744383617e+00 -1.064176655e-01 -1.064176655e-01 -2.387203959e+00 -2.387203959e+00 1.213342399e+00 1.213342399e+00 1.82 -1.856446346e+00 -1.856446346e+00 -3.288562905e-01 -3.288562905e-01 -2.416580061e+00 -2.416580061e+00 9.319723572e-01 9.319723572e-01 1.84 -1.949055267e+00 -1.949055267e+00 -5.374877599e-01 -5.374877599e-01 -2.444418546e+00 -2.444418546e+00 6.687942963e-01 6.687942963e-01 1.86 -2.027659645e+00 -2.027659645e+00 -7.344388482e-01 -7.344388482e-01 -2.470892204e+00 -2.470892204e+00 4.229397874e-01 4.229397874e-01 1.88 -2.097469127e+00 -2.097469127e+00 -9.122535604e-01 -9.122535604e-01 -2.492922552e+00 -2.492922552e+00 1.927417107e-01 1.927417107e-01 1.90 -2.165191754e+00 -2.165191754e+00 -1.073771933e+00 -1.073771933e+00 -2.512611447e+00 -2.512611447e+00 -2.225320244e-02 -2.225320244e-02 1.92 -2.235099815e+00 -2.235099815e+00 -1.220892752e+00 -1.220892752e+00 -2.531058085e+00 -2.531058085e+00 -2.193236762e-01 -2.193236762e-01 1.94 -2.292611202e+00 -2.292611202e+00 -1.353750565e+00 -1.353750565e+00 -2.547690644e+00 -2.547690644e+00 -3.986641054e-01 -3.986641054e-01 1.96 -2.366803717e+00 -2.366803717e+00 -1.472384342e+00 -1.472384342e+00 -2.561355832e+00 -2.561355832e+00 -5.606329650e-01 -5.606329650e-01 1.98 -2.395869699e+00 -2.395869699e+00 -1.576726630e+00 -1.576726630e+00 -2.570681029e+00 -2.570681029e+00 -7.060922421e-01 -7.060922421e-01 2.00 -2.412208580e+00 -2.412208580e+00 -1.666268076e+00 -1.666268076e+00 -2.574556108e+00 -2.574556108e+00 -8.359800382e-01 -8.359800382e-01 2.02 -2.426903394e+00 -2.426903394e+00 -1.741309868e+00 -1.741309868e+00 -2.572940799e+00 -2.572940799e+00 -9.518998404e-01 -9.518998404e-01 2.04 -2.440833259e+00 -2.440833259e+00 -1.804457208e+00 -1.804457208e+00 -2.566922432e+00 -2.566922432e+00 -1.055581046e+00 -1.055581046e+00 2.06 -2.454234224e+00 -2.454234224e+00 -1.858715327e+00 -1.858715327e+00 -2.556211466e+00 -2.556211466e+00 -1.145438150e+00 -1.145438150e+00 2.08 -2.467930693e+00 -2.467930693e+00 -1.907099238e+00 -1.907099238e+00 -2.540573963e+00 -2.540573963e+00 -1.222808360e+00 -1.222808360e+00 2.10 -2.483524713e+00 -2.483524713e+00 -1.952663095e+00 -1.952663095e+00 -2.520947091e+00 -2.520947091e+00 -1.289156776e+00 -1.289156776e+00 2.12 -2.498633414e+00 -2.498633414e+00 -1.993028487e+00 -1.993028487e+00 -2.497609498e+00 -2.497609498e+00 -1.344584004e+00 -1.344584004e+00 2.14 -2.510265514e+00 -2.510265514e+00 -2.034192110e+00 -2.034192110e+00 -2.470174520e+00 -2.470174520e+00 -1.389302741e+00 -1.389302741e+00 2.16 -2.518797681e+00 -2.518797681e+00 -2.078554550e+00 -2.078554550e+00 -2.439312220e+00 -2.439312220e+00 -1.440716564e+00 -1.440716564e+00 2.18 -2.524590236e+00 -2.524590236e+00 -2.117485890e+00 -2.117485890e+00 -2.405207852e+00 -2.405207852e+00 -1.487434800e+00 -1.487434800e+00 2.20 -2.527991663e+00 -2.527991663e+00 -2.134995958e+00 -2.134995958e+00 -2.367567075e+00 -2.367567075e+00 -1.509364577e+00 -1.509364577e+00 2.22 -2.529245498e+00 -2.529245498e+00 -2.145231356e+00 -2.145231356e+00 -2.325962175e+00 -2.325962175e+00 -1.531336494e+00 -1.531336494e+00 2.24 -2.528547505e+00 -2.528547505e+00 -2.154613512e+00 -2.154613512e+00 -2.279953392e+00 -2.279953392e+00 -1.563252125e+00 -1.563252125e+00 2.26 -2.526158134e+00 -2.526158134e+00 -2.165552903e+00 -2.165552903e+00 -2.229227219e+00 -2.229227219e+00 -1.604829729e+00 -1.604829729e+00 2.28 -2.522188949e+00 -2.522188949e+00 -2.179531461e+00 -2.179531461e+00 -2.174430902e+00 -2.174430902e+00 -1.652669596e+00 -1.652669596e+00 2.30 -2.516690512e+00 -2.516690512e+00 -2.196068457e+00 -2.196068457e+00 -2.116559825e+00 -2.116559825e+00 -1.703950753e+00 -1.703950753e+00 2.32 -2.509454194e+00 -2.509454194e+00 -2.212445420e+00 -2.212445420e+00 -2.057026185e+00 -2.057026185e+00 -1.755677904e+00 -1.755677904e+00 2.34 -2.499696173e+00 -2.499696173e+00 -2.224255483e+00 -2.224255483e+00 -1.997462029e+00 -1.997462029e+00 -1.803068525e+00 -1.803068525e+00 2.36 -2.486129044e+00 -2.486129044e+00 -2.227016837e+00 -2.227016837e+00 -1.939596314e+00 -1.939596314e+00 -1.845803847e+00 -1.845803847e+00 2.38 -2.467354324e+00 -2.467354324e+00 -2.219143507e+00 -2.219143507e+00 -1.885122807e+00 -1.885122807e+00 -1.884000398e+00 -1.884000398e+00 2.40 -2.442191877e+00 -2.442191877e+00 -2.202623817e+00 -2.202623817e+00 -1.834820906e+00 -1.834820906e+00 -1.918270691e+00 -1.918270691e+00 2.42 -2.410609844e+00 -2.410609844e+00 -2.181624556e+00 -2.181624556e+00 -1.789272226e+00 -1.789272226e+00 -1.949081364e+00 -1.949081364e+00 2.44 -2.373951671e+00 -2.373951671e+00 -2.160295799e+00 -2.160295799e+00 -1.749030353e+00 -1.749030353e+00 -1.975481883e+00 -1.975481883e+00 2.46 -2.333419153e+00 -2.333419153e+00 -2.141554834e+00 -2.141554834e+00 -1.714406835e+00 -1.714406835e+00 -1.996888547e+00 -1.996888547e+00 2.48 -2.289475884e+00 -2.289475884e+00 -2.127105055e+00 -2.127105055e+00 -1.685416151e+00 -1.685416151e+00 -2.012901964e+00 -2.012901964e+00 2.50 -2.242005070e+00 -2.242005070e+00 -2.118195446e+00 -2.118195446e+00 -1.661895918e+00 -1.661895918e+00 -2.023298898e+00 -2.023298898e+00 2.52 -2.190630012e+00 -2.190630012e+00 -2.113738516e+00 -2.113738516e+00 -1.642501341e+00 -1.642501341e+00 -2.028260803e+00 -2.028260803e+00 2.54 -2.135797695e+00 -2.135797695e+00 -2.110831334e+00 -2.110831334e+00 -1.625266415e+00 -1.625266415e+00 -2.028341562e+00 -2.028341562e+00 2.56 -2.078776007e+00 -2.078776007e+00 -2.109316991e+00 -2.109316991e+00 -1.610094287e+00 -1.610094287e+00 -2.024376674e+00 -2.024376674e+00 2.58 -2.020894491e+00 -2.020894491e+00 -2.109120398e+00 -2.109120398e+00 -1.597042345e+00 -1.597042345e+00 -2.017481192e+00 -2.017481192e+00 2.60 -1.962936938e+00 -1.962936938e+00 -2.110207573e+00 -2.110207573e+00 -1.586259878e+00 -1.586259878e+00 -2.009007653e+00 -2.009007653e+00 2.62 -1.906175169e+00 -1.906175169e+00 -2.112462510e+00 -2.112462510e+00 -1.577772497e+00 -1.577772497e+00 -2.000074893e+00 -2.000074893e+00 2.64 -1.852173785e+00 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