# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti # implementation = 2020--Oh-S-H--Co-Ti--LAMMPS--ipr1 # composition = Ti # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan 1.223642630e+02 nan nan nan nan 0.78 nan nan nan nan nan 1.166457356e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.111647946e+02 nan nan 1.425061546e+02 nan 0.82 nan nan nan nan nan 1.059121636e+02 nan nan 1.352219879e+02 nan 0.84 nan nan nan nan nan 1.008789157e+02 nan nan 1.282740722e+02 nan 0.86 nan nan nan nan nan 9.605646099e+01 nan nan 1.216476397e+02 nan 0.88 nan 2.534345839e+02 nan nan nan 9.143653366e+01 2.017425497e+02 nan 1.153285534e+02 1.438158941e+02 0.90 nan 2.400281003e+02 nan nan nan 8.701118053e+01 1.915054587e+02 nan 1.093032810e+02 1.370818020e+02 0.92 nan 2.272643894e+02 nan nan nan 8.277274928e+01 1.817398889e+02 nan 1.035588690e+02 1.306292814e+02 0.94 nan 2.151142681e+02 nan nan nan 7.871387751e+01 1.724251649e+02 nan 9.808291894e+01 1.244472576e+02 0.96 nan 2.035498341e+02 2.583612687e+02 nan nan 7.482748195e+01 1.635414933e+02 nan 9.286356353e+01 1.185250754e+02 0.98 2.392888828e+02 1.925444107e+02 2.457116054e+02 2.392489744e+02 2.392090660e+02 7.110674825e+01 1.550699254e+02 2.282021619e+02 8.788944450e+01 1.128524829e+02 1.00 2.281742507e+02 1.820724941e+02 2.336236227e+02 2.281344149e+02 2.280945791e+02 6.754512101e+01 1.469923219e+02 2.173423679e+02 8.314969112e+01 1.074196172e+02 1.02 2.175246563e+02 1.721097034e+02 2.220736850e+02 2.174848947e+02 2.174451332e+02 6.413629423e+01 1.392913191e+02 2.069471648e+02 7.863389965e+01 1.022169901e+02 1.04 2.073217605e+02 1.626327322e+02 2.110391187e+02 2.072820748e+02 2.072423892e+02 6.087420209e+01 1.319502958e+02 1.969978329e+02 7.433211363e+01 9.723547376e+01 1.06 1.975479204e+02 1.536193019e+02 2.004981744e+02 1.975083123e+02 1.974687042e+02 5.775301006e+01 1.249533427e+02 1.874763782e+02 7.023480503e+01 9.246628774e+01 1.08 1.881861636e+02 1.450481182e+02 1.904299897e+02 1.881466347e+02 1.881071058e+02 5.476710633e+01 1.182852319e+02 1.783655054e+02 6.633285614e+01 8.790098610e+01 1.10 1.792201632e+02 1.368988284e+02 1.808145538e+02 1.791807152e+02 1.791412673e+02 5.191109359e+01 1.119313886e+02 1.696485909e+02 6.261754225e+01 8.353144493e+01 1.12 1.706342142e+02 1.291519804e+02 1.716326739e+02 1.705948488e+02 1.705554834e+02 4.917978105e+01 1.058778634e+02 1.613096580e+02 5.908051507e+01 7.934985048e+01 1.14 1.624132099e+02 1.217889846e+02 1.628659420e+02 1.623739288e+02 1.623346477e+02 4.656817676e+01 1.001113061e+02 1.533333522e+02 5.571378675e+01 7.534868761e+01 1.16 1.545426206e+02 1.147920760e+02 1.544967040e+02 1.545034255e+02 1.544642305e+02 4.407148028e+01 9.461894027e+01 1.457049174e+02 5.250971471e+01 7.152072873e+01 1.18 1.470084712e+02 1.081442789e+02 1.465080292e+02 1.469693640e+02 1.469302567e+02 4.168507550e+01 8.938853933e+01 1.384101736e+02 4.946098696e+01 6.785902314e+01 1.20 1.397973216e+02 1.018293727e+02 1.388836815e+02 1.397583039e+02 1.397192861e+02 3.940452382e+01 8.440840308e+01 1.314354949e+02 4.656060813e+01 6.435688669e+01 1.22 1.328962459e+02 9.583185909e+01 1.316080917e+02 1.328573195e+02 1.328183930e+02 3.722555754e+01 7.966733564e+01 1.247677883e+02 4.380188608e+01 6.100789188e+01 1.24 1.262928139e+02 9.013693104e+01 1.246663305e+02 1.262539805e+02 1.262151471e+02 3.514407345e+01 7.515462411e+01 1.183944738e+02 4.117841899e+01 5.780585831e+01 1.26 1.199750723e+02 8.473044252e+01 1.180440832e+02 1.199363338e+02 1.198975954e+02 3.315612675e+01 7.086001816e+01 1.123034644e+02 3.868408308e+01 5.474484347e+01 1.28 1.139315272e+02 7.959887994e+01 1.117276247e+02 1.138928855e+02 1.138542437e+02 3.125792511e+01 6.677371052e+01 1.064831480e+02 3.631302081e+01 5.181913386e+01 1.30 1.081511269e+02 7.472933471e+01 1.057037959e+02 1.081125837e+02 1.080740405e+02 2.944582295e+01 6.288631819e+01 1.009223688e+02 3.405962954e+01 4.902323642e+01 1.32 1.026232451e+02 7.010947689e+01 9.995998110e+01 1.025848023e+02 1.025463595e+02 2.771631599e+01 5.918886451e+01 9.561040983e+01 3.191855074e+01 4.635187034e+01 1.34 9.733766552e+01 6.572753003e+01 9.448408606e+01 9.729932494e+01 9.726098437e+01 2.606603592e+01 5.567276195e+01 9.053697674e+01 2.988465959e+01 4.379995908e+01 1.36 9.228456613e+01 6.157224703e+01 8.926451701e+01 9.224632968e+01 9.220809324e+01 2.449174534e+01 5.232979564e+01 8.569218120e+01 2.795305503e+01 4.136262274e+01 1.38 8.745450466e+01 5.763288712e+01 8.429016049e+01 8.741637425e+01 8.737824384e+01 2.299033283e+01 4.915210753e+01 8.106652556e+01 2.611905024e+01 3.903517069e+01 1.40 8.283840430e+01 5.389919372e+01 7.955036402e+01 8.280038183e+01 8.276235937e+01 2.155880819e+01 4.613218133e+01 7.665088786e+01 2.437816351e+01 3.681309447e+01 1.42 7.842754000e+01 5.036137329e+01 7.503491746e+01 7.838962740e+01 7.835171480e+01 2.019429794e+01 4.326282790e+01 7.243650746e+01 2.272610951e+01 3.469206095e+01 1.44 7.421352527e+01 4.701007512e+01 7.073403522e+01 7.417572449e+01 7.413792371e+01 1.889404086e+01 4.053717148e+01 6.841497122e+01 2.115879089e+01 3.266790578e+01 1.46 7.018829949e+01 4.383637191e+01 6.663833905e+01 7.015061249e+01 7.011292549e+01 1.765538383e+01 3.794863624e+01 6.457820010e+01 1.967229025e+01 3.073662696e+01 1.48 6.634411568e+01 4.083174127e+01 6.273884161e+01 6.630654443e+01 6.626897318e+01 1.647577768e+01 3.549093366e+01 6.091843641e+01 1.826286250e+01 2.889437882e+01 1.50 6.267352864e+01 3.798804790e+01 5.902693063e+01 6.263607514e+01 6.259862164e+01 1.535277330e+01 3.315805019e+01 5.742823141e+01 1.692692743e+01 2.713746607e+01 1.52 5.916938365e+01 3.529752665e+01 5.549435374e+01 5.913204991e+01 5.909471617e+01 1.428401784e+01 3.094423561e+01 5.410043342e+01 1.566106271e+01 2.546233817e+01 1.54 5.582480549e+01 3.275276623e+01 5.213320385e+01 5.578759354e+01 5.575038160e+01 1.326725107e+01 2.884399178e+01 5.092817642e+01 1.446199708e+01 2.386558381e+01 1.56 5.263318794e+01 3.034669366e+01 4.893590520e+01 5.259609983e+01 5.255901171e+01 1.230030188e+01 2.685206191e+01 4.790486901e+01 1.332660394e+01 2.234392571e+01 1.58 4.958818356e+01 2.807255935e+01 4.589519985e+01 4.955122135e+01 4.951425913e+01 1.138108484e+01 2.496342025e+01 4.502418383e+01 1.225189508e+01 2.089421552e+01 1.60 4.668369396e+01 2.592392287e+01 4.300413482e+01 4.664685973e+01 4.661002549e+01 1.050759700e+01 2.317326221e+01 4.228004734e+01 1.123501478e+01 1.951342894e+01 1.62 4.391386037e+01 2.389463927e+01 4.025604962e+01 4.387715621e+01 4.384045205e+01 9.677914700e+00 2.147699495e+01 3.966663004e+01 1.027323412e+01 1.819866102e+01 1.64 4.127305453e+01 2.197884607e+01 3.764456443e+01 4.123648256e+01 4.119991060e+01 8.890190563e+00 1.987022828e+01 3.717833699e+01 9.363945520e+00 1.694712163e+01 1.66 3.875587003e+01 2.017095072e+01 3.516356858e+01 3.871943239e+01 3.868299474e+01 8.142650571e+00 1.834876601e+01 3.480979876e+01 8.504657519e+00 1.575613110e+01 1.68 3.635711381e+01 1.846561868e+01 3.280720964e+01 3.632081264e+01 3.628451147e+01 7.433591248e+00 1.690859765e+01 3.255586264e+01 7.692989781e+00 1.462311603e+01 1.70 3.407179809e+01 1.685776197e+01 3.056988283e+01 3.403563557e+01 3.399947304e+01 6.761376952e+00 1.554589041e+01 3.041158427e+01 6.926668305e+00 1.354560523e+01 1.72 3.189513259e+01 1.534252820e+01 2.844622094e+01 3.185911089e+01 3.182308920e+01 6.124437260e+00 1.425698163e+01 2.837221953e+01 6.203520835e+00 1.252122584e+01 1.74 2.982251697e+01 1.391529016e+01 2.643108459e+01 2.978663831e+01 2.975075965e+01 5.521264456e+00 1.303837143e+01 2.643321671e+01 5.521472478e+00 1.154769955e+01 1.76 2.784953362e+01 1.257163572e+01 2.451955291e+01 2.781380021e+01 2.777806681e+01 4.950411098e+00 1.188671574e+01 2.459020909e+01 4.878541487e+00 1.062283905e+01 1.78 2.597194067e+01 1.130735833e+01 2.270691460e+01 2.593635477e+01 2.590076886e+01 4.410487685e+00 1.079881958e+01 2.283900766e+01 4.272835236e+00 9.744544462e+00 1.80 2.418566531e+01 1.011844778e+01 2.098865931e+01 2.415022917e+01 2.411479302e+01 3.900160397e+00 9.771630670e+00 2.117559421e+01 3.702546366e+00 8.910800080e+00 1.82 2.248679729e+01 9.001081455e+00 1.936046939e+01 2.245151319e+01 2.241622909e+01 3.418148929e+00 8.802233241e+00 1.959611466e+01 3.165949086e+00 8.119671095e+00 1.84 2.087158273e+01 7.951615971e+00 1.781821201e+01 2.083645297e+01 2.080132321e+01 2.963224393e+00 7.887842184e+00 1.809687263e+01 2.661395638e+00 7.369300505e+00 1.86 1.933641811e+01 6.966579104e+00 1.635793149e+01 1.930144501e+01 1.926647190e+01 2.534207303e+00 7.025797393e+00 1.667432325e+01 2.187312908e+00 6.657906126e+00 1.88 1.787784451e+01 6.042662139e+00 1.497584206e+01 1.784303040e+01 1.780821629e+01 2.129965623e+00 6.213558363e+00 1.532506724e+01 1.742199182e+00 5.983777712e+00 1.90 1.649254205e+01 5.176712519e+00 1.366832083e+01 1.645788929e+01 1.642323653e+01 1.749412895e+00 5.448699022e+00 1.404584520e+01 1.324621042e+00 5.345274191e+00 1.92 1.517732455e+01 4.365726827e+00 1.243190105e+01 1.514283552e+01 1.510834648e+01 1.391506431e+00 4.728902773e+00 1.283353206e+01 9.332103896e-01 4.740820993e+00 1.94 1.392913440e+01 3.606844062e+00 1.126326571e+01 1.389481149e+01 1.386048857e+01 1.055245569e+00 4.051957753e+00 1.168513185e+01 5.666615997e-01 4.168907486e+00 1.96 1.274503756e+01 2.897339222e+00 1.015924127e+01 1.271088318e+01 1.267672881e+01 7.396699864e-01 3.415752285e+00 1.059777259e+01 2.237287934e-01 3.628084503e+00 1.98 1.162221884e+01 2.234617157e+00 9.116791794e+00 1.158823543e+01 1.155425203e+01 4.438580853e-01 2.818270528e+00 9.568701379e+00 -9.677677192e-02 3.116961965e+00 2.00 1.055797727e+01 1.616206697e+00 8.133013176e+00 1.052416730e+01 1.049035732e+01 1.669254247e-01 2.257588314e+00 8.595279713e+00 -3.959892026e-01 2.634206590e+00 2.02 9.549721724e+00 1.039755034e+00 7.205127714e+00 9.516087654e+00 9.482453584e+00 -9.197678485e-02 1.731869155e+00 7.674978953e+00 -6.749903600e-01 2.178539690e+00 2.04 8.594966617e+00 5.030223503e-01 6.330478835e+00 8.561510948e+00 8.528055279e+00 -3.336631359e-01 1.239360421e+00 6.805375969e+00 -9.348121515e-01 1.748735053e+00 2.06 7.691327847e+00 3.876684711e-03 5.506526057e+00 7.658053095e+00 7.624778344e+00 -5.589154259e-01 7.783896865e-01 5.984148955e+00 -1.176438724e+00 1.343616896e+00 2.08 6.836518837e+00 -4.597109783e-01 4.730840148e+00 6.803427541e+00 6.770336245e+00 -7.684840091e-01 3.473612223e-01 5.209073404e+00 -1.400808563e+00 9.620579030e-01 2.10 6.028346751e+00 -8.896714015e-01 4.001098488e+00 5.995441470e+00 5.962536188e+00 -9.630890985e-01 -5.524735393e-02 4.478018240e+00 -1.608816500e+00 6.029773356e-01 2.12 5.264708841e+00 -1.287841584e+00 3.315080617e+00 5.231992155e+00 5.199275468e+00 -1.143422022e+00 -4.308882901e-01 3.788942091e+00 -1.801315639e+00 2.653392121e-01 2.14 4.543588936e+00 -1.655969050e+00 2.670663954e+00 4.511063445e+00 4.478537954e+00 -1.310146435e+00 -7.809467738e-01 3.139889717e+00 -1.979119194e+00 -5.184944369e-02 2.16 3.863054057e+00 -1.995715949e+00 2.065819700e+00 3.830722384e+00 3.798390712e+00 -1.463899483e+00 -1.106743876e+00 2.528988562e+00 -2.143002254e+00 -3.495402874e-01 2.18 3.221251168e+00 -2.308662975e+00 1.498608905e+00 3.189115959e+00 3.156980749e+00 -1.605292931e+00 -1.409539368e+00 1.954445452e+00 -2.293703470e+00 -6.286452754e-01 2.20 2.616404048e+00 -2.596313115e+00 9.671786925e-01 2.584467968e+00 2.552531887e+00 -1.734914243e+00 -1.690534420e+00 1.414543410e+00 -2.431926664e+00 -8.900382240e-01 2.22 2.046810276e+00 -2.860095228e+00 4.697586409e-01 2.015076013e+00 1.983341749e+00 -1.853327620e+00 -1.950874179e+00 9.076386026e-01 -2.558342381e+00 -1.134556311e+00 2.24 1.510838334e+00 -3.101367464e+00 4.657307470e-03 1.479308598e+00 1.447778862e+00 -1.961075011e+00 -2.191650246e+00 4.321573952e-01 -2.673589363e+00 -1.363001519e+00 2.26 1.006924816e+00 -3.321420541e+00 -4.297411038e-01 9.756023407e-01 9.442798651e-01 -2.058677071e+00 -2.413903040e+00 -1.340646889e-02 -2.778275964e+00 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