# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = VZr # 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 2024-03-01 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 9.023803021e+01 9.023803021e+01 nan nan 0.90 nan nan nan nan 8.475053533e+01 8.475053533e+01 nan nan 0.92 nan nan nan nan 7.957669845e+01 7.957669845e+01 nan nan 0.94 nan nan nan nan 7.469810501e+01 7.469810501e+01 nan nan 0.96 nan nan nan nan 7.009746236e+01 7.009746236e+01 nan nan 0.98 nan nan nan nan 6.575853012e+01 6.575853012e+01 nan nan 1.00 nan nan nan nan 6.166605493e+01 6.166605493e+01 nan nan 1.02 nan nan nan nan 5.780570920e+01 5.780570920e+01 nan nan 1.04 1.410007804e+02 1.410007804e+02 nan nan 5.416403367e+01 5.416403367e+01 nan nan 1.06 1.331551466e+02 1.331551466e+02 nan nan 5.072838355e+01 5.072838355e+01 nan nan 1.08 1.257022701e+02 1.257022701e+02 nan nan 4.748687802e+01 4.748687802e+01 nan nan 1.10 1.186230739e+02 1.186230739e+02 nan nan 4.442835284e+01 4.442835284e+01 nan nan 1.12 1.118994059e+02 1.118994059e+02 1.606166137e+02 1.606166137e+02 4.154231594e+01 4.154231594e+01 nan nan 1.14 1.055139939e+02 1.055139939e+02 1.526682161e+02 1.526682161e+02 3.881890574e+01 3.881890574e+01 1.537869460e+02 1.537869460e+02 1.16 9.945040289e+01 9.945040289e+01 1.450666443e+02 1.450666443e+02 3.624885212e+01 3.624885212e+01 1.463404847e+02 1.463404847e+02 1.18 9.369299368e+01 9.369299368e+01 1.377974789e+02 1.377974789e+02 3.382343976e+01 3.382343976e+01 1.392103488e+02 1.392103488e+02 1.20 8.822688455e+01 8.822688455e+01 1.308468959e+02 1.308468959e+02 3.153447381e+01 3.153447381e+01 1.323838157e+02 1.323838157e+02 1.22 8.303791404e+01 8.303791404e+01 1.242016415e+02 1.242016415e+02 2.937424768e+01 2.937424768e+01 1.258486673e+02 1.258486673e+02 1.24 7.811260597e+01 7.811260597e+01 1.178490080e+02 1.178490080e+02 2.733551284e+01 2.733551284e+01 1.195931688e+02 1.195931688e+02 1.26 7.343813597e+01 7.343813597e+01 1.117768108e+02 1.117768108e+02 2.541145052e+01 2.541145052e+01 1.136060502e+02 1.136060502e+02 1.28 6.900229975e+01 6.900229975e+01 1.059733668e+02 1.059733668e+02 2.359564514e+01 2.359564514e+01 1.078764870e+02 1.078764870e+02 1.30 6.479348293e+01 6.479348293e+01 1.004274728e+02 1.004274728e+02 2.188205946e+01 2.188205946e+01 1.023940828e+02 1.023940828e+02 1.32 6.080063226e+01 6.080063226e+01 9.512838604e+01 9.512838604e+01 2.026501124e+01 2.026501124e+01 9.714885201e+01 9.714885201e+01 1.34 5.701322840e+01 5.701322840e+01 9.006580455e+01 9.006580455e+01 1.873915136e+01 1.873915136e+01 9.213120360e+01 9.213120360e+01 1.36 5.342125988e+01 5.342125988e+01 8.522984895e+01 8.522984895e+01 1.729944334e+01 1.729944334e+01 8.733192524e+01 8.733192524e+01 1.38 5.001519847e+01 5.001519847e+01 8.061104483e+01 8.061104483e+01 1.594114414e+01 1.594114414e+01 8.274216832e+01 8.274216832e+01 1.40 4.678597563e+01 4.678597563e+01 7.620030595e+01 7.620030595e+01 1.465978614e+01 1.465978614e+01 7.835343349e+01 7.835343349e+01 1.42 4.372496026e+01 4.372496026e+01 7.198891814e+01 7.198891814e+01 1.345116026e+01 1.345116026e+01 7.415755684e+01 7.415755684e+01 1.44 4.082393738e+01 4.082393738e+01 6.796852388e+01 6.796852388e+01 1.231130020e+01 1.231130020e+01 7.014669658e+01 7.014669658e+01 1.46 3.807508801e+01 3.807508801e+01 6.413110757e+01 6.413110757e+01 1.123646759e+01 1.123646759e+01 6.631332028e+01 6.631332028e+01 1.48 3.547096992e+01 3.547096992e+01 6.046898141e+01 6.046898141e+01 1.022313815e+01 1.022313815e+01 6.265019270e+01 6.265019270e+01 1.50 3.300449937e+01 3.300449937e+01 5.697477191e+01 5.697477191e+01 9.267988668e+00 9.267988668e+00 5.915036400e+01 5.915036400e+01 1.52 3.066893376e+01 3.066893376e+01 5.364140692e+01 5.364140692e+01 8.367884876e+00 8.367884876e+00 5.580715854e+01 5.580715854e+01 1.54 2.845785507e+01 2.845785507e+01 5.046210329e+01 5.046210329e+01 7.519870033e+00 7.519870033e+00 5.261416402e+01 5.261416402e+01 1.56 2.636515418e+01 2.636515418e+01 4.743035496e+01 4.743035496e+01 6.721154272e+00 6.721154272e+00 4.956522118e+01 4.956522118e+01 1.58 2.438501593e+01 2.438501593e+01 4.453992164e+01 4.453992164e+01 5.969104621e+00 5.969104621e+00 4.665441382e+01 4.665441382e+01 1.60 2.251190486e+01 2.251190486e+01 4.178481794e+01 4.178481794e+01 5.261235666e+00 5.261235666e+00 4.387605925e+01 4.387605925e+01 1.62 2.074055175e+01 2.074055175e+01 3.915930292e+01 3.915930292e+01 4.595200814e+00 4.595200814e+00 4.122469916e+01 4.122469916e+01 1.64 1.906594072e+01 1.906594072e+01 3.665787011e+01 3.665787011e+01 3.968784118e+00 3.968784118e+00 3.869509077e+01 3.869509077e+01 1.66 1.748329700e+01 1.748329700e+01 3.427523797e+01 3.427523797e+01 3.379892636e+00 3.379892636e+00 3.628219847e+01 3.628219847e+01 1.68 1.598807533e+01 1.598807533e+01 3.200634072e+01 3.200634072e+01 2.826549284e+00 2.826549284e+00 3.398118561e+01 3.398118561e+01 1.70 1.457594885e+01 1.457594885e+01 2.984631955e+01 2.984631955e+01 2.306886153e+00 2.306886153e+00 3.178740682e+01 3.178740682e+01 1.72 1.324279861e+01 1.324279861e+01 2.779051420e+01 2.779051420e+01 1.819138265e+00 1.819138265e+00 2.969640047e+01 2.969640047e+01 1.74 1.198470354e+01 1.198470354e+01 2.583445495e+01 2.583445495e+01 1.361637736e+00 1.361637736e+00 2.770388149e+01 2.770388149e+01 1.76 1.079793092e+01 1.079793092e+01 2.397385480e+01 2.397385480e+01 9.328083275e-01 9.328083275e-01 2.580573454e+01 2.580573454e+01 1.78 9.678927328e+00 9.678927328e+00 2.220460215e+01 2.220460215e+01 5.311603517e-01 5.311603517e-01 2.399800733e+01 2.399800733e+01 1.80 8.624310029e+00 8.624310029e+00 2.052275365e+01 2.052275365e+01 1.552859186e-01 1.552859186e-01 2.227690429e+01 2.227690429e+01 1.82 7.630858755e+00 7.630858755e+00 1.892452739e+01 1.892452739e+01 -1.961455024e-01 -1.961455024e-01 2.063878045e+01 2.063878045e+01 1.84 6.695507917e+00 6.695507917e+00 1.740629641e+01 1.740629641e+01 -5.243912239e-01 -5.243912239e-01 1.908013560e+01 1.908013560e+01 1.86 5.815339181e+00 5.815339181e+00 1.596458238e+01 1.596458238e+01 -8.306392031e-01 -8.306392031e-01 1.759760861e+01 1.759760861e+01 1.88 4.987574408e+00 4.987574408e+00 1.459604965e+01 1.459604965e+01 -1.116011645e+00 -1.116011645e+00 1.618797208e+01 1.618797208e+01 1.90 4.209568932e+00 4.209568932e+00 1.329749950e+01 1.329749950e+01 -1.381568360e+00 -1.381568360e+00 1.484812708e+01 1.484812708e+01 1.92 3.478805176e+00 3.478805176e+00 1.206586455e+01 1.206586455e+01 -1.628309893e+00 -1.628309893e+00 1.357509817e+01 1.357509817e+01 1.94 2.792886562e+00 2.792886562e+00 1.089820355e+01 1.089820355e+01 -1.857180437e+00 -1.857180437e+00 1.236602863e+01 1.236602863e+01 1.96 2.149531731e+00 2.149531731e+00 9.791696222e+00 9.791696222e+00 -2.069070552e+00 -2.069070552e+00 1.121817579e+01 1.121817579e+01 1.98 1.546569032e+00 1.546569032e+00 8.743638463e+00 8.743638463e+00 -2.264819688e+00 -2.264819688e+00 1.012890665e+01 1.012890665e+01 2.00 9.819312896e-01 9.819312896e-01 7.751437614e+00 7.751437614e+00 -2.445218544e+00 -2.445218544e+00 9.095693579e+00 9.095693579e+00 2.02 4.536508090e-01 4.536508090e-01 6.812607999e+00 6.812607999e+00 -2.611011264e+00 -2.611011264e+00 8.116110252e+00 8.116110252e+00 2.04 -4.014536196e-02 -4.014536196e-02 5.924766622e+00 5.924766622e+00 -2.762897495e+00 -2.762897495e+00 7.187827688e+00 7.187827688e+00 2.06 -5.012399510e-01 -5.012399510e-01 5.085629032e+00 5.085629032e+00 -2.901534303e+00 -2.901534303e+00 6.308610478e+00 6.308610478e+00 2.08 -9.313297577e-01 -9.313297577e-01 4.293005368e+00 4.293005368e+00 -3.027537999e+00 -3.027537999e+00 5.476313152e+00 5.476313152e+00 2.10 -1.332029745e+00 -1.332029745e+00 3.544796551e+00 3.544796551e+00 -3.141485854e+00 -3.141485854e+00 4.688876680e+00 4.688876680e+00 2.12 -1.704876930e+00 -1.704876930e+00 2.838990643e+00 2.838990643e+00 -3.243917762e+00 -3.243917762e+00 3.944325112e+00 3.944325112e+00 2.14 -2.051334091e+00 -2.051334091e+00 2.173659336e+00 2.173659336e+00 -3.335337853e+00 -3.335337853e+00 3.240762349e+00 3.240762349e+00 2.16 -2.372793297e+00 -2.372793297e+00 1.546954602e+00 1.546954602e+00 -3.416216107e+00 -3.416216107e+00 2.576369041e+00 2.576369041e+00 2.18 -2.670579258e+00 -2.670579258e+00 9.571054579e-01 9.571054579e-01 -3.486989998e+00 -3.486989998e+00 1.949399598e+00 1.949399598e+00 2.20 -2.945952531e+00 -2.945952531e+00 4.024148766e-01 4.024148766e-01 -3.548066217e+00 -3.548066217e+00 1.358179324e+00 1.358179324e+00 2.22 -3.200112554e+00 -3.200112554e+00 -1.187431911e-01 -1.187431911e-01 -3.599822541e+00 -3.599822541e+00 8.011016556e-01 8.011016556e-01 2.24 -3.434200549e+00 -3.434200549e+00 -6.079266650e-01 -6.079266650e-01 -3.642609904e+00 -3.642609904e+00 2.766255123e-01 2.766255123e-01 2.26 -3.649302279e+00 -3.649302279e+00 -1.066628078e+00 -1.066628078e+00 -3.676754757e+00 -3.676754757e+00 -2.167272561e-01 -2.167272561e-01 2.28 -3.846450675e+00 -3.846450675e+00 -1.496277204e+00 -1.496277204e+00 -3.702561808e+00 -3.702561808e+00 -6.803743200e-01 -6.803743200e-01 2.30 -4.026628335e+00 -4.026628335e+00 -1.898243582e+00 -1.898243582e+00 -3.720317248e+00 -3.720317248e+00 -1.115675229e+00 -1.115675229e+00 2.32 -4.190769908e+00 -4.190769908e+00 -2.273838942e+00 -2.273838942e+00 -3.730292561e+00 -3.730292561e+00 -1.523933676e+00 -1.523933676e+00 2.34 -4.339764361e+00 -4.339764361e+00 -2.624319531e+00 -2.624319531e+00 -3.732749049e+00 -3.732749049e+00 -1.906399683e+00 -1.906399683e+00 2.36 -4.474457141e+00 -4.474457141e+00 -2.950888347e+00 -2.950888347e+00 -3.727943155e+00 -3.727943155e+00 -2.264271689e+00 -2.264271689e+00 2.38 -4.595652230e+00 -4.595652230e+00 -3.254697287e+00 -3.254697287e+00 -3.716132677e+00 -3.716132677e+00 -2.598698572e+00 -2.598698572e+00 2.40 -4.704114106e+00 -4.704114106e+00 -3.536849205e+00 -3.536849205e+00 -3.697583914e+00 -3.697583914e+00 -2.910781585e+00 -2.910781585e+00 2.42 -4.800569611e+00 -4.800569611e+00 -3.798399893e+00 -3.798399893e+00 -3.672579696e+00 -3.672579696e+00 -3.201576218e+00 -3.201576218e+00 2.44 -4.885709726e+00 -4.885709726e+00 -4.040359980e+00 -4.040359980e+00 -3.641428169e+00 -3.641428169e+00 -3.472093994e+00 -3.472093994e+00 2.46 -4.960191271e+00 -4.960191271e+00 -4.263696755e+00 -4.263696755e+00 -3.604472058e+00 -3.604472058e+00 -3.723304190e+00 -3.723304190e+00 2.48 -5.024638512e+00 -5.024638512e+00 -4.469335920e+00 -4.469335920e+00 -3.562097945e+00 -3.562097945e+00 -3.956135492e+00 -3.956135492e+00 2.50 -5.079644703e+00 -5.079644703e+00 -4.658163278e+00 -4.658163278e+00 -3.514744903e+00 -3.514744903e+00 -4.171477596e+00 -4.171477596e+00 2.52 -5.125773550e+00 -5.125773550e+00 -4.831026338e+00 -4.831026338e+00 -3.462911623e+00 -3.462911623e+00 -4.370182734e+00 -4.370182734e+00 2.54 -5.163560611e+00 -5.163560611e+00 -4.988735878e+00 -4.988735878e+00 -3.407160961e+00 -3.407160961e+00 -4.553067148e+00 -4.553067148e+00 2.56 -5.193514617e+00 -5.193514617e+00 -5.132067430e+00 -5.132067430e+00 -3.348119906e+00 -3.348119906e+00 -4.720912515e+00 -4.720912515e+00 2.58 -5.216118753e+00 -5.216118753e+00 -5.261762712e+00 -5.261762712e+00 -3.286079771e+00 -3.286079771e+00 -4.874467300e+00 -4.874467300e+00 2.60 -5.231831854e+00 -5.231831854e+00 -5.378531005e+00 -5.378531005e+00 -3.221255055e+00 -3.221255055e+00 -5.014448073e+00 -5.014448073e+00 2.62 -5.241089565e+00 -5.241089565e+00 -5.483050470e+00 -5.483050470e+00 -3.156778352e+00 -3.156778352e+00 -5.141540771e+00 -5.141540771e+00 2.64 -5.244305434e+00 -5.244305434e+00 -5.575969420e+00 -5.575969420e+00 -3.091994119e+00 -3.091994119e+00 -5.256401902e+00 -5.256401902e+00 2.66 -5.241871963e+00 -5.241871963e+00 -5.657907535e+00 -5.657907535e+00 -3.027673475e+00 -3.027673475e+00 -5.359659721e+00 -5.359659721e+00 2.68 -5.234161599e+00 -5.234161599e+00 -5.729457035e+00 -5.729457035e+00 -2.964540693e+00 -2.964540693e+00 -5.451915345e+00 -5.451915345e+00 2.70 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