# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Sivaraman-G-Gallington-L-Krishnamoorthy-A-N-et-al--Hf-O # implementation = 2021--Sivaraman-G--Hf-O--LAMMPS--ipr1 # composition = 728 # 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 2022-12-14 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 5.730313897e+01 5.730313897e+01 nan nan 0.68 nan nan nan nan 5.238575391e+01 5.238575391e+01 nan nan 0.70 nan nan nan nan 4.782087664e+01 4.782087664e+01 nan nan 0.72 nan nan nan nan 4.369825466e+01 4.369825466e+01 nan nan 0.74 nan nan nan nan 3.998501335e+01 3.998501335e+01 nan nan 0.76 nan nan nan nan 3.673153234e+01 3.673153234e+01 nan nan 0.78 5.332434766e+01 5.332434766e+01 nan nan 3.384891861e+01 3.384891861e+01 nan nan 0.80 4.911597193e+01 4.911597193e+01 nan nan 3.140545171e+01 3.140545171e+01 nan nan 0.82 4.538840884e+01 4.538840884e+01 nan nan 2.934368079e+01 2.934368079e+01 nan nan 0.84 4.214535676e+01 4.214535676e+01 5.471695495e+01 5.471695495e+01 2.770079654e+01 2.770079654e+01 nan nan 0.86 3.930834866e+01 3.930834866e+01 5.096952274e+01 5.096952274e+01 2.629020888e+01 2.629020888e+01 5.488853887e+01 5.488853887e+01 0.88 3.673971668e+01 3.673971668e+01 4.771357282e+01 4.771357282e+01 2.492948831e+01 2.492948831e+01 5.134885941e+01 5.134885941e+01 0.90 3.443483461e+01 3.443483461e+01 4.465014130e+01 4.465014130e+01 2.346780776e+01 2.346780776e+01 4.786658190e+01 4.786658190e+01 0.92 3.236281501e+01 3.236281501e+01 4.170232516e+01 4.170232516e+01 2.186995897e+01 2.186995897e+01 4.455138470e+01 4.455138470e+01 0.94 3.045371958e+01 3.045371958e+01 3.899786715e+01 3.899786715e+01 2.028361960e+01 2.028361960e+01 4.141772751e+01 4.141772751e+01 0.96 2.862132157e+01 2.862132157e+01 3.659121702e+01 3.659121702e+01 1.886940844e+01 1.886940844e+01 3.857579875e+01 3.857579875e+01 0.98 2.684007646e+01 2.684007646e+01 3.442044511e+01 3.442044511e+01 1.758296494e+01 1.758296494e+01 3.614549935e+01 3.614549935e+01 1.00 2.523326001e+01 2.523326001e+01 3.261740766e+01 3.261740766e+01 1.649618163e+01 1.649618163e+01 3.410148134e+01 3.410148134e+01 1.02 2.381578038e+01 2.381578038e+01 3.111504937e+01 3.111504937e+01 1.561317865e+01 1.561317865e+01 3.243869066e+01 3.243869066e+01 1.04 2.254858010e+01 2.254858010e+01 2.978574922e+01 2.978574922e+01 1.489601114e+01 1.489601114e+01 3.108659404e+01 3.108659404e+01 1.06 2.134577708e+01 2.134577708e+01 2.849085497e+01 2.849085497e+01 1.425964112e+01 1.425964112e+01 2.981720686e+01 2.981720686e+01 1.08 2.018920293e+01 2.018920293e+01 2.724003953e+01 2.724003953e+01 1.368582417e+01 1.368582417e+01 2.851107751e+01 2.851107751e+01 1.10 1.922294479e+01 1.922294479e+01 2.597784536e+01 2.597784536e+01 1.317002004e+01 1.317002004e+01 2.720788416e+01 2.720788416e+01 1.12 1.843726101e+01 1.843726101e+01 2.472274418e+01 2.472274418e+01 1.275942542e+01 1.275942542e+01 2.590918011e+01 2.590918011e+01 1.14 1.787951881e+01 1.787951881e+01 2.344074375e+01 2.344074375e+01 1.243760792e+01 1.243760792e+01 2.462504622e+01 2.462504622e+01 1.16 1.749609045e+01 1.749609045e+01 2.207760255e+01 2.207760255e+01 1.214781770e+01 1.214781770e+01 2.339024525e+01 2.339024525e+01 1.18 1.722648028e+01 1.722648028e+01 2.069621541e+01 2.069621541e+01 1.185472393e+01 1.185472393e+01 2.221441081e+01 2.221441081e+01 1.20 1.698819657e+01 1.698819657e+01 1.949274796e+01 1.949274796e+01 1.165832730e+01 1.165832730e+01 2.109784922e+01 2.109784922e+01 1.22 1.672891960e+01 1.672891960e+01 1.853560242e+01 1.853560242e+01 1.155954932e+01 1.155954932e+01 2.005560691e+01 2.005560691e+01 1.24 1.646394564e+01 1.646394564e+01 1.781242974e+01 1.781242974e+01 1.151019440e+01 1.151019440e+01 1.909399285e+01 1.909399285e+01 1.26 1.613193671e+01 1.613193671e+01 1.730049423e+01 1.730049423e+01 1.145539185e+01 1.145539185e+01 1.821378924e+01 1.821378924e+01 1.28 1.571232545e+01 1.571232545e+01 1.693099013e+01 1.693099013e+01 1.131572837e+01 1.131572837e+01 1.739027311e+01 1.739027311e+01 1.30 1.521099221e+01 1.521099221e+01 1.662871597e+01 1.662871597e+01 1.103574761e+01 1.103574761e+01 1.660316345e+01 1.660316345e+01 1.32 1.457243708e+01 1.457243708e+01 1.632059104e+01 1.632059104e+01 1.059600520e+01 1.059600520e+01 1.590822128e+01 1.590822128e+01 1.34 1.374824730e+01 1.374824730e+01 1.595979912e+01 1.595979912e+01 1.001977346e+01 1.001977346e+01 1.529977160e+01 1.529977160e+01 1.36 1.285488027e+01 1.285488027e+01 1.562720572e+01 1.562720572e+01 9.427803709e+00 9.427803709e+00 1.476646047e+01 1.476646047e+01 1.38 1.195797473e+01 1.195797473e+01 1.532959865e+01 1.532959865e+01 8.866593094e+00 8.866593094e+00 1.428016658e+01 1.428016658e+01 1.40 1.106274171e+01 1.106274171e+01 1.503835960e+01 1.503835960e+01 8.341565257e+00 8.341565257e+00 1.382191437e+01 1.382191437e+01 1.42 1.018517307e+01 1.018517307e+01 1.472814376e+01 1.472814376e+01 7.841892395e+00 7.841892395e+00 1.336079399e+01 1.336079399e+01 1.44 9.361067431e+00 9.361067431e+00 1.440473905e+01 1.440473905e+01 7.329134052e+00 7.329134052e+00 1.285526413e+01 1.285526413e+01 1.46 8.605381111e+00 8.605381111e+00 1.404164951e+01 1.404164951e+01 6.775173463e+00 6.775173463e+00 1.227217416e+01 1.227217416e+01 1.48 7.920005610e+00 7.920005610e+00 1.360225819e+01 1.360225819e+01 6.161777842e+00 6.161777842e+00 1.161120549e+01 1.161120549e+01 1.50 7.301493727e+00 7.301493727e+00 1.305563767e+01 1.305563767e+01 5.476786829e+00 5.476786829e+00 1.091715411e+01 1.091715411e+01 1.52 6.741052600e+00 6.741052600e+00 1.237337697e+01 1.237337697e+01 4.714539560e+00 4.714539560e+00 1.020470242e+01 1.020470242e+01 1.54 6.230676396e+00 6.230676396e+00 1.153211656e+01 1.153211656e+01 3.874956515e+00 3.874956515e+00 9.477872826e+00 9.477872826e+00 1.56 5.765145696e+00 5.765145696e+00 1.051795266e+01 1.051795266e+01 2.962584440e+00 2.962584440e+00 8.780911941e+00 8.780911941e+00 1.58 5.338848286e+00 5.338848286e+00 9.348924681e+00 9.348924681e+00 1.990130326e+00 1.990130326e+00 8.112664016e+00 8.112664016e+00 1.60 4.942834983e+00 4.942834983e+00 8.071549140e+00 8.071549140e+00 9.934248188e-01 9.934248188e-01 7.462844921e+00 7.462844921e+00 1.62 4.560234483e+00 4.560234483e+00 6.787714600e+00 6.787714600e+00 3.596565934e-02 3.596565934e-02 6.820047531e+00 6.820047531e+00 1.64 4.163461673e+00 4.163461673e+00 5.535191345e+00 5.535191345e+00 -8.568948328e-01 -8.568948328e-01 6.180710528e+00 6.180710528e+00 1.66 3.719432582e+00 3.719432582e+00 4.339307468e+00 4.339307468e+00 -1.670162268e+00 -1.670162268e+00 5.532191184e+00 5.532191184e+00 1.68 3.201762092e+00 3.201762092e+00 3.220316108e+00 3.220316108e+00 -2.394501134e+00 -2.394501134e+00 4.859506153e+00 4.859506153e+00 1.70 2.599460662e+00 2.599460662e+00 2.191041573e+00 2.191041573e+00 -3.026187549e+00 -3.026187549e+00 4.152097104e+00 4.152097104e+00 1.72 1.915651152e+00 1.915651152e+00 1.257324128e+00 1.257324128e+00 -3.566169075e+00 -3.566169075e+00 3.414802576e+00 3.414802576e+00 1.74 1.162010441e+00 1.162010441e+00 4.211581352e-01 4.211581352e-01 -4.019854072e+00 -4.019854072e+00 2.651373126e+00 2.651373126e+00 1.76 3.581685113e-01 3.581685113e-01 -3.120311051e-01 -3.120311051e-01 -4.400105430e+00 -4.400105430e+00 1.892939102e+00 1.892939102e+00 1.78 -4.807690380e-01 -4.807690380e-01 -9.404597667e-01 -9.404597667e-01 -4.719537920e+00 -4.719537920e+00 1.155584509e+00 1.155584509e+00 1.80 -1.331832108e+00 -1.331832108e+00 -1.461672583e+00 -1.461672583e+00 -4.998915619e+00 -4.998915619e+00 4.462756279e-01 4.462756279e-01 1.82 -2.139170022e+00 -2.139170022e+00 -1.871588524e+00 -1.871588524e+00 -5.272958868e+00 -5.272958868e+00 -2.270929719e-01 -2.270929719e-01 1.84 -2.889618875e+00 -2.889618875e+00 -2.167757559e+00 -2.167757559e+00 -5.591887270e+00 -5.591887270e+00 -8.565513498e-01 -8.565513498e-01 1.86 -3.578065544e+00 -3.578065544e+00 -2.354588017e+00 -2.354588017e+00 -6.009386050e+00 -6.009386050e+00 -1.428209046e+00 -1.428209046e+00 1.88 -4.201463109e+00 -4.201463109e+00 -2.447921510e+00 -2.447921510e+00 -6.564163151e+00 -6.564163151e+00 -1.917465875e+00 -1.917465875e+00 1.90 -4.758511792e+00 -4.758511792e+00 -2.483021483e+00 -2.483021483e+00 -7.261885338e+00 -7.261885338e+00 -2.322284474e+00 -2.322284474e+00 1.92 -5.249265466e+00 -5.249265466e+00 -2.511854883e+00 -2.511854883e+00 -8.060777426e+00 -8.060777426e+00 -2.643764347e+00 -2.643764347e+00 1.94 -5.674931907e+00 -5.674931907e+00 -2.588499647e+00 -2.588499647e+00 -8.880607511e+00 -8.880607511e+00 -2.884907834e+00 -2.884907834e+00 1.96 -6.038116670e+00 -6.038116670e+00 -2.749516035e+00 -2.749516035e+00 -9.631707068e+00 -9.631707068e+00 -3.052268995e+00 -3.052268995e+00 1.98 -6.343632121e+00 -6.343632121e+00 -3.001540511e+00 -3.001540511e+00 -1.024572134e+01 -1.024572134e+01 -3.158699399e+00 -3.158699399e+00 2.00 -6.599730429e+00 -6.599730429e+00 -3.323934756e+00 -3.323934756e+00 -1.069050052e+01 -1.069050052e+01 -3.222943089e+00 -3.222943089e+00 2.02 -6.822049720e+00 -6.822049720e+00 -3.674391684e+00 -3.674391684e+00 -1.096616255e+01 -1.096616255e+01 -3.267423736e+00 -3.267423736e+00 2.04 -7.029700471e+00 -7.029700471e+00 -4.013696626e+00 -4.013696626e+00 -1.109146175e+01 -1.109146175e+01 -3.317161752e+00 -3.317161752e+00 2.06 -7.241058684e+00 -7.241058684e+00 -4.324321243e+00 -4.324321243e+00 -1.109080179e+01 -1.109080179e+01 -3.395619943e+00 -3.395619943e+00 2.08 -7.474310830e+00 -7.474310830e+00 -4.603089633e+00 -4.603089633e+00 -1.098700194e+01 -1.098700194e+01 -3.518064270e+00 -3.518064270e+00 2.10 -7.743847009e+00 -7.743847009e+00 -4.858150613e+00 -4.858150613e+00 -1.080502264e+01 -1.080502264e+01 -3.689717674e+00 -3.689717674e+00 2.12 -8.056846288e+00 -8.056846288e+00 -5.101187846e+00 -5.101187846e+00 -1.058556309e+01 -1.058556309e+01 -3.905522316e+00 -3.905522316e+00 2.14 -8.410435631e+00 -8.410435631e+00 -5.341993765e+00 -5.341993765e+00 -1.034508425e+01 -1.034508425e+01 -4.153197171e+00 -4.153197171e+00 2.16 -8.790438231e+00 -8.790438231e+00 -5.588813292e+00 -5.588813292e+00 -1.009836303e+01 -1.009836303e+01 -4.417750865e+00 -4.417750865e+00 2.18 -9.176046278e+00 -9.176046278e+00 -5.846725372e+00 -5.846725372e+00 -9.860678801e+00 -9.860678801e+00 -4.685480179e+00 -4.685480179e+00 2.20 -9.544197905e+00 -9.544197905e+00 -6.116407392e+00 -6.116407392e+00 -9.644737099e+00 -9.644737099e+00 -4.946264859e+00 -4.946264859e+00 2.22 -9.874046207e+00 -9.874046207e+00 -6.393867399e+00 -6.393867399e+00 -9.457144077e+00 -9.457144077e+00 -5.193983010e+00 -5.193983010e+00 2.24 -1.015001058e+01 -1.015001058e+01 -6.671353299e+00 -6.671353299e+00 -9.296586591e+00 -9.296586591e+00 -5.425798204e+00 -5.425798204e+00 2.26 -1.036290751e+01 -1.036290751e+01 -6.939236674e+00 -6.939236674e+00 -9.155212321e+00 -9.155212321e+00 -5.641325324e+00 -5.641325324e+00 2.28 -1.050949994e+01 -1.050949994e+01 -7.188291343e+00 -7.188291343e+00 -9.022616083e+00 -9.022616083e+00 -5.838209763e+00 -5.838209763e+00 2.30 -1.059118936e+01 -1.059118936e+01 -7.411647293e+00 -7.411647293e+00 -8.890107476e+00 -8.890107476e+00 -6.013457207e+00 -6.013457207e+00 2.32 -1.061331826e+01 -1.061331826e+01 -7.605868786e+00 -7.605868786e+00 -8.753123769e+00 -8.753123769e+00 -6.164580492e+00 -6.164580492e+00 2.34 -1.058460637e+01 -1.058460637e+01 -7.770970088e+00 -7.770970088e+00 -8.611283694e+00 -8.611283694e+00 -6.289055163e+00 -6.289055163e+00 2.36 -1.050849796e+01 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