# 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 = Ti3V # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.288281531e+02 nan nan 1.06 1.217292577e+02 nan nan 1.08 1.149669996e+02 nan nan 1.10 1.085266534e+02 nan nan 1.12 1.023941043e+02 1.346917709e+02 nan 1.14 9.655582395e+01 1.278953168e+02 nan 1.16 9.099884685e+01 1.213932292e+02 1.205372371e+02 1.18 8.571074810e+01 1.151738155e+02 1.146960806e+02 1.20 8.067962167e+01 1.092258187e+02 1.090959716e+02 1.22 7.589405965e+01 1.035384026e+02 1.037278198e+02 1.24 7.134313229e+01 9.810113696e+01 9.858285634e+01 1.26 6.701636874e+01 9.290398262e+01 9.365262334e+01 1.28 6.290373870e+01 8.793727817e+01 8.892896317e+01 1.30 5.899563457e+01 8.319172632e+01 8.440400851e+01 1.32 5.528285447e+01 7.865838097e+01 8.007017246e+01 1.34 5.175658579e+01 7.432863466e+01 7.592013912e+01 1.36 4.840838952e+01 7.019420653e+01 7.194685441e+01 1.38 4.523018500e+01 6.624713054e+01 6.814351717e+01 1.40 4.221423548e+01 6.247974423e+01 6.450357059e+01 1.42 3.935313407e+01 5.888467778e+01 6.102069392e+01 1.44 3.663979033e+01 5.545484342e+01 5.768879439e+01 1.46 3.406741739e+01 5.218342530e+01 5.450199944e+01 1.48 3.162951950e+01 4.906386960e+01 5.145464924e+01 1.50 2.931988016e+01 4.608987502e+01 4.854128934e+01 1.52 2.713255067e+01 4.325538364e+01 4.575666367e+01 1.54 2.506183912e+01 4.055457199e+01 4.309570768e+01 1.56 2.310229987e+01 3.798184254e+01 4.055354183e+01 1.58 2.124872335e+01 3.553181536e+01 3.812546511e+01 1.60 1.949612640e+01 3.319932024e+01 3.580694896e+01 1.62 1.783974285e+01 3.097938889e+01 3.359363124e+01 1.64 1.627501457e+01 2.886724755e+01 3.148131052e+01 1.66 1.479758287e+01 2.685830978e+01 2.946594044e+01 1.68 1.340328016e+01 2.494816958e+01 2.754362435e+01 1.70 1.208812205e+01 2.313259464e+01 2.571061011e+01 1.72 1.084829970e+01 2.140751992e+01 2.396328500e+01 1.74 9.680172496e+00 1.976904144e+01 2.229817088e+01 1.76 8.580261019e+00 1.821341024e+01 2.071191945e+01 1.78 7.545240290e+00 1.673702660e+01 1.920130771e+01 1.80 6.571933291e+00 1.533643445e+01 1.776323354e+01 1.82 5.657304745e+00 1.400831597e+01 1.639471146e+01 1.84 4.798455153e+00 1.274948643e+01 1.509286848e+01 1.86 3.992615062e+00 1.155688909e+01 1.385494016e+01 1.88 3.237139571e+00 1.042759044e+01 1.267826674e+01 1.90 2.529503054e+00 9.358775532e+00 1.156028940e+01 1.92 1.867294107e+00 8.347743428e+00 1.049854674e+01 1.94 1.248210689e+00 7.391902920e+00 9.490671240e+00 1.96 6.700554639e-01 6.488768327e+00 8.534385931e+00 1.98 1.307313391e-01 5.635955472e+00 7.627501163e+00 2.00 -3.717628236e-01 4.831177800e+00 6.767911466e+00 2.02 -8.393363178e-01 4.072242633e+00 5.953592529e+00 2.04 -1.273810532e+00 3.357047567e+00 5.182598276e+00 2.06 -1.676922730e+00 2.683576995e+00 4.453058048e+00 2.08 -2.050329677e+00 2.049898761e+00 3.763173876e+00 2.10 -2.395611116e+00 1.454160930e+00 3.111217847e+00 2.12 -2.714273097e+00 8.945886856e-01 2.495529566e+00 2.14 -3.007751176e+00 3.694813292e-01 1.914513699e+00 2.16 -3.277413476e+00 -1.227905983e-01 1.366637602e+00 2.18 -3.524563627e+00 -5.837880987e-01 8.504290342e-01 2.20 -3.750443572e+00 -1.015006388e+00 3.644739452e-01 2.22 -3.956236277e+00 -1.417877478e+00 -9.258565512e-02 2.24 -4.143068306e+00 -1.793772650e+00 -5.220537580e-01 2.26 -4.312012306e+00 -2.144004852e+00 -9.251823439e-01 2.28 -4.464089376e+00 -2.469830994e+00 -1.303173301e+00 2.30 -4.600271350e+00 -2.772454163e+00 -1.657180279e+00 2.32 -4.721482967e+00 -3.053025755e+00 -1.988310473e+00 2.34 -4.828603967e+00 -3.312647528e+00 -2.297626354e+00 2.36 -4.922471089e+00 -3.552373575e+00 -2.586147329e+00 2.38 -5.003879990e+00 -3.773212229e+00 -2.854851351e+00 2.40 -5.073587075e+00 -3.976127886e+00 -3.104676466e+00 2.42 -5.132311262e+00 -4.162042772e+00 -3.336522310e+00 2.44 -5.180735663e+00 -4.331838632e+00 -3.551251551e+00 2.46 -5.219509194e+00 -4.486358363e+00 -3.749691282e+00 2.48 -5.249248121e+00 -4.626407578e+00 -3.932634361e+00 2.50 -5.270537541e+00 -4.752756118e+00 -4.100840707e+00 2.52 -5.283932793e+00 -4.866139502e+00 -4.255038550e+00 2.54 -5.289960811e+00 -4.967260322e+00 -4.395925632e+00 2.56 -5.289121430e+00 -5.056789582e+00 -4.524170373e+00 2.58 -5.281888614e+00 -5.135367995e+00 -4.640412983e+00 2.60 -5.268711657e+00 -5.203607219e+00 -4.745266551e+00 2.62 -5.250016307e+00 -5.262091053e+00 -4.839318079e+00 2.64 -5.226205865e+00 -5.311376582e+00 -4.923129487e+00 2.66 -5.197662218e+00 -5.351995282e+00 -4.997238583e+00 2.68 -5.164746837e+00 -5.384454080e+00 -5.062159990e+00 2.70 -5.127801728e+00 -5.409236371e+00 -5.118386049e+00 2.72 -5.087150345e+00 -5.426803002e+00 -5.166387683e+00 2.74 -5.043098461e+00 -5.437593209e+00 -5.206615232e+00 2.76 -4.995934998e+00 -5.442025523e+00 -5.239499257e+00 2.78 -4.945932825e+00 -5.440498640e+00 -5.265451312e+00 2.80 -4.893349522e+00 -5.433392255e+00 -5.284864695e+00 2.82 -4.838428104e+00 -5.421067867e+00 -5.298115164e+00 2.84 -4.781397720e+00 -5.403869547e+00 -5.305561629e+00 2.86 -4.722474317e+00 -5.382124677e+00 -5.307546821e+00 2.88 -4.661861275e+00 -5.356144667e+00 -5.304397933e+00 2.90 -4.599750013e+00 -5.326225630e+00 -5.296427238e+00 2.92 -4.536320574e+00 -5.292649047e+00 -5.283932687e+00 2.94 -4.471742175e+00 -5.255682387e+00 -5.267198480e+00 2.96 -4.406173734e+00 -5.215579718e+00 -5.246495618e+00 2.98 -4.339764384e+00 -5.172582286e+00 -5.222082439e+00 3.00 -4.272653945e+00 -5.126919072e+00 -5.194205122e+00 3.02 -4.204973393e+00 -5.078807326e+00 -5.163098185e+00 3.04 -4.136845293e+00 -5.028453078e+00 -5.128984958e+00 3.06 -4.068384224e+00 -4.976051639e+00 -5.092078036e+00 3.08 -3.999697173e+00 -4.921788062e+00 -5.052579721e+00 3.10 -3.930883921e+00 -4.865837608e+00 -5.010682444e+00 3.12 -3.862037405e+00 -4.808366235e+00 -4.966569165e+00 3.14 -3.793244063e+00 -4.749530819e+00 -4.920413773e+00 3.16 -3.724584169e+00 -4.689479686e+00 -4.872381452e+00 3.18 -3.656132139e+00 -4.628353145e+00 -4.822629049e+00 3.20 -3.587956840e+00 -4.566283639e+00 -4.771305418e+00 3.22 -3.520121871e+00 -4.503396167e+00 -4.718551751e+00 3.24 -3.452685836e+00 -4.439808625e+00 -4.664501907e+00 3.26 -3.385702601e+00 -4.375632131e+00 -4.609282709e+00 3.28 -3.319222226e+00 -4.310971333e+00 -4.553014250e+00 3.30 -3.253419231e+00 -4.245924708e+00 -4.495810172e+00 3.32 -3.188843600e+00 -4.180584849e+00 -4.437777939e+00 3.34 -3.124377732e+00 -4.115038738e+00 -4.379019105e+00 3.36 -3.060306410e+00 -4.049368004e+00 -4.319629558e+00 3.38 -2.996919559e+00 -3.983649181e+00 -4.259699769e+00 3.40 -2.934244207e+00 -3.917953941e+00 -4.199315021e+00 3.42 -2.872304139e+00 -3.852349329e+00 -4.138556261e+00 3.44 -2.811114635e+00 -3.786897982e+00 -4.077519102e+00 3.46 -2.750686495e+00 -3.721658341e+00 -4.016304685e+00 3.48 -2.691068358e+00 -3.656684848e+00 -3.954862615e+00 3.50 -2.632256013e+00 -3.592028147e+00 -3.893314848e+00 3.52 -2.574258677e+00 -3.527735262e+00 -3.831726479e+00 3.54 -2.517085208e+00 -3.463849776e+00 -3.770152243e+00 3.56 -2.460742409e+00 -3.400412004e+00 -3.708643240e+00 3.58 -2.405235136e+00 -3.337459148e+00 -3.647247089e+00 3.60 -2.350566413e+00 -3.275025456e+00 -3.586008086e+00 3.62 -2.296737525e+00 -3.213142371e+00 -3.524967345e+00 3.64 -2.243748121e+00 -3.151838666e+00 -3.464162945e+00 3.66 -2.191596300e+00 -3.091140588e+00 -3.403630058e+00 3.68 -2.140278696e+00 -3.031071978e+00 -3.343401080e+00 3.70 -2.089790560e+00 -2.971654403e+00 -3.283505752e+00 3.72 -2.040125834e+00 -2.912907265e+00 -3.223971282e+00 3.74 -1.991277223e+00 -2.854847919e+00 -3.164822449e+00 3.76 -1.943236257e+00 -2.797491779e+00 -3.106081721e+00 3.78 -1.895993358e+00 -2.740852421e+00 -3.047769349e+00 3.80 -1.849537897e+00 -2.684941678e+00 -2.989903470e+00 3.82 -1.803858247e+00 -2.629769734e+00 -2.932500200e+00 3.84 -1.758941837e+00 -2.575345215e+00 -2.875573723e+00 3.86 -1.714775200e+00 -2.521675270e+00 -2.819136378e+00 3.88 -1.671344016e+00 -2.468765657e+00 -2.763198745e+00 3.90 -1.628633162e+00 -2.416620811e+00 -2.707769719e+00 3.92 -1.586626747e+00 -2.365243926e+00 -2.652856587e+00 3.94 -1.545308156e+00 -2.314637020e+00 -2.598465107e+00 3.96 -1.504660090e+00 -2.264800998e+00 -2.544599573e+00 3.98 -1.464664603e+00 -2.215735724e+00 -2.491262884e+00 4.00 -1.425303143e+00 -2.167440071e+00 -2.438456616e+00 4.02 -1.386556594e+00 -2.119911984e+00 -2.386181078e+00 4.04 -1.348405315e+00 -2.073148531e+00 -2.334435386e+00 4.06 -1.310829190e+00 -2.027145954e+00 -2.283217518e+00 4.08 -1.273807677e+00 -1.981899720e+00 -2.232524377e+00 4.10 -1.237319861e+00 -1.937404564e+00 -2.182351859e+00 4.12 -1.201344521e+00 -1.893654535e+00 -2.132694910e+00 4.14 -1.165860200e+00 -1.850643034e+00 -2.083547590e+00 4.16 -1.130845285e+00 -1.808362858e+00 -2.034903142e+00 4.18 -1.096278109e+00 -1.766806231e+00 -1.986753066e+00 4.20 -1.062137052e+00 -1.725964846e+00 -1.938954743e+00 4.22 -1.028400679e+00 -1.685829891e+00 -1.890883097e+00 4.24 -9.950478807e-01 -1.646392085e+00 -1.842666828e+00 4.26 -9.620580520e-01 -1.607641708e+00 -1.796465099e+00 4.28 -9.294112871e-01 -1.569568625e+00 -1.750759890e+00 4.30 -8.970886084e-01 -1.532162318e+00 -1.705489541e+00 4.32 -8.650722263e-01 -1.495411909e+00 -1.660643664e+00 4.34 -8.333458329e-01 -1.459306184e+00 -1.616211833e+00 4.36 -8.018949320e-01 -1.423833617e+00 -1.572183705e+00 4.38 -7.707072051e-01 -1.388982393e+00 -1.528549158e+00 4.40 -7.397729135e-01 -1.354740432e+00 -1.485298438e+00 4.42 -7.090853342e-01 -1.321095405e+00 -1.442422323e+00 4.44 -6.786412231e-01 -1.288034762e+00 -1.399912290e+00 4.46 -6.484413009e-01 -1.255545747e+00 -1.357760707e+00 4.48 -6.184907472e-01 -1.223615427e+00 -1.315961030e+00 4.50 -5.887996908e-01 -1.192230706e+00 -1.274508017e+00 4.52 -5.593836754e-01 -1.161378356e+00 -1.233397951e+00 4.54 -5.302640772e-01 -1.131045037e+00 -1.192628874e+00 4.56 -5.014684475e-01 -1.101217323e+00 -1.152200831e+00 4.58 -4.730307471e-01 -1.071881735e+00 -1.112116111e+00 4.60 -4.449914392e-01 -1.043024768e+00 -1.072379497e+00 4.62 -4.173974053e-01 -1.014632929e+00 -1.032998501e+00 4.64 -3.903016493e-01 -9.866927736e-01 -9.939835971e-01 4.66 -3.637627609e-01 -9.591909532e-01 -9.553484252e-01 4.68 -3.378441155e-01 -9.321142615e-01 -9.171099726e-01 4.70 -3.126128003e-01 -9.054496920e-01 -8.792887153e-01 4.72 -2.881382708e-01 -8.791845010e-01 -8.419087109e-01 4.74 -2.644907585e-01 -8.533062797e-01 -8.049976323e-01 4.76 -2.417394725e-01 -8.278030345e-01 -7.685867310e-01 4.78 -2.199506550e-01 -8.026632784e-01 -7.327107191e-01 4.80 -1.991855701e-01 -7.778761322e-01 -6.974075614e-01 4.82 -1.794965748e-01 -7.534314386e-01 -6.627181688e-01 4.84 -1.518245231e-01 -7.293198868e-01 -6.286859897e-01 4.86 -8.346266947e-02 -7.055331506e-01 -5.953564949e-01 4.88 -9.879592603e-02 -6.820640376e-01 -5.627765611e-01 4.90 -1.244366080e-01 -6.589066500e-01 -5.309937575e-01 4.92 -1.174823387e-01 -6.360565548e-01 -5.000555481e-01 4.94 -1.107465895e-01 -6.135109620e-01 -4.700084264e-01 4.96 -1.042258278e-01 -5.912689068e-01 -4.408970035e-01 4.98 -9.791662091e-02 -5.693314318e-01 -4.127630762e-01 5.00 -9.181562885e-02 -5.477017637e-01 -3.856447032e-01 5.02 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