# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Al-C # implementation = 2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = CTi3 # 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 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 1.428440385e+03 nan nan 0.78 1.299391897e+03 nan nan 0.80 1.183535909e+03 nan nan 0.82 1.080631334e+03 1.484668425e+03 nan 0.84 9.884481102e+02 1.357788504e+03 nan 0.86 9.070843834e+02 1.252229969e+03 1.401199273e+03 0.88 8.367937003e+02 1.154234452e+03 1.292671840e+03 0.90 7.726353948e+02 1.062061737e+03 1.193837846e+03 0.92 7.137427351e+02 9.773853821e+02 1.102833579e+03 0.94 6.605514592e+02 9.021926653e+02 1.019985868e+03 0.96 6.116154320e+02 8.360291244e+02 9.457824196e+02 0.98 5.633481954e+02 7.789813099e+02 8.776202243e+02 1.00 5.158486602e+02 7.263299984e+02 8.097644326e+02 1.02 4.704189526e+02 6.752016889e+02 7.425818958e+02 1.04 4.287538582e+02 6.242055009e+02 6.776556714e+02 1.06 3.927300845e+02 5.743072448e+02 6.175728908e+02 1.08 3.638261369e+02 5.268120655e+02 5.679773484e+02 1.10 3.399600549e+02 4.826693679e+02 5.286538333e+02 1.12 3.169437734e+02 4.433164433e+02 4.962049168e+02 1.14 2.929761345e+02 4.113201620e+02 4.660003993e+02 1.16 2.679876306e+02 3.846324710e+02 4.364554284e+02 1.18 2.418162076e+02 3.610020766e+02 4.070279492e+02 1.20 2.136103301e+02 3.382769835e+02 3.780675840e+02 1.22 1.802226527e+02 3.163224563e+02 3.499994758e+02 1.24 1.441142481e+02 2.949126205e+02 3.230879932e+02 1.26 1.283357305e+02 2.734112029e+02 2.971932694e+02 1.28 1.175500604e+02 2.499291571e+02 2.729562586e+02 1.30 1.087676285e+02 2.186075809e+02 2.527979193e+02 1.32 1.006833514e+02 1.878124957e+02 2.376620459e+02 1.34 9.327681497e+01 1.741832839e+02 2.233681815e+02 1.36 8.653713912e+01 1.599152140e+02 2.096598272e+02 1.38 8.043088838e+01 1.452928821e+02 1.965105111e+02 1.40 7.485371598e+01 1.306138634e+02 1.838418050e+02 1.42 6.964234554e+01 1.162884609e+02 1.715174717e+02 1.44 6.422138096e+01 1.027545606e+02 1.592685981e+02 1.46 5.855273669e+01 9.041683399e+01 1.465653913e+02 1.48 5.275511418e+01 7.906778933e+01 1.321734411e+02 1.50 4.693601187e+01 6.881601119e+01 1.141261728e+02 1.52 4.124995867e+01 6.121825069e+01 9.815516725e+01 1.54 3.585815967e+01 5.667116476e+01 8.917429311e+01 1.56 3.092761684e+01 5.256248463e+01 8.015533027e+01 1.58 2.662818625e+01 4.871671233e+01 7.133632223e+01 1.60 2.311457307e+01 4.512365105e+01 6.294377798e+01 1.62 2.048617331e+01 4.177319859e+01 5.519586926e+01 1.64 1.837895758e+01 3.865393785e+01 4.836291262e+01 1.66 1.645373263e+01 3.573722866e+01 4.269582360e+01 1.68 1.467216623e+01 3.300095637e+01 3.842185668e+01 1.70 1.302177857e+01 3.042658897e+01 3.529925334e+01 1.72 1.149949839e+01 2.798807542e+01 3.243359973e+01 1.74 1.010046059e+01 2.563476216e+01 2.977932849e+01 1.76 8.799932024e+00 2.336612937e+01 2.729100683e+01 1.78 7.555577210e+00 2.119443000e+01 2.494650352e+01 1.80 6.368191219e+00 1.913047353e+01 2.274753511e+01 1.82 5.246906404e+00 1.718312528e+01 2.069435580e+01 1.84 4.199144854e+00 1.535898603e+01 1.878571185e+01 1.86 3.230240420e+00 1.366223437e+01 1.701884487e+01 1.88 2.343223345e+00 1.209460964e+01 1.538953597e+01 1.90 1.538765077e+00 1.065551274e+01 1.388876227e+01 1.92 8.152810364e-01 9.342202375e+00 1.247670471e+01 1.94 1.691884524e-01 8.150064988e+00 1.114544330e+01 1.96 -4.077437711e-01 7.068099772e+00 9.883612232e+00 1.98 -9.248152136e-01 6.083333909e+00 8.676532234e+00 2.00 -1.386846912e+00 5.189736863e+00 7.528842853e+00 2.02 -1.798973517e+00 4.377241063e+00 6.444452113e+00 2.04 -2.166269323e+00 3.623955293e+00 5.426252901e+00 2.06 -2.493402686e+00 2.910452184e+00 4.476057987e+00 2.08 -2.784563669e+00 2.236484086e+00 3.594598711e+00 2.10 -3.047616797e+00 1.603655155e+00 2.781577873e+00 2.12 -3.286620695e+00 1.013115532e+00 2.035766123e+00 2.14 -3.503043862e+00 4.654459601e-01 1.355130228e+00 2.16 -3.698276451e+00 -3.941579249e-02 7.369809375e-01 2.18 -3.873634184e+00 -5.022050307e-01 1.781275760e-01 2.20 -4.030362076e+00 -9.243164135e-01 -3.249736550e-01 2.22 -4.169637989e+00 -1.317494364e+00 -7.760895912e-01 2.24 -4.292576002e+00 -1.698047085e+00 -1.179107083e+00 2.26 -4.400229626e+00 -2.064037195e+00 -1.543807354e+00 2.28 -4.493459675e+00 -2.413271293e+00 -1.881689143e+00 2.30 -4.568984441e+00 -2.743668700e+00 -2.194301590e+00 2.32 -4.622238273e+00 -3.053304164e+00 -2.483028325e+00 2.34 -4.649211355e+00 -3.340425279e+00 -2.750057053e+00 2.36 -4.646153720e+00 -3.603460373e+00 -2.996508082e+00 2.38 -4.610224451e+00 -3.841036301e+00 -3.222672356e+00 2.40 -4.540090095e+00 -4.052081386e+00 -3.428917109e+00 2.42 -4.436419729e+00 -4.235975708e+00 -3.615707850e+00 2.44 -4.302225789e+00 -4.392657263e+00 -3.783624060e+00 2.46 -4.143001208e+00 -4.522606602e+00 -3.933368015e+00 2.48 -3.966606507e+00 -4.626785935e+00 -4.065766416e+00 2.50 -3.782869673e+00 -4.706582453e+00 -4.181764840e+00 2.52 -3.602883320e+00 -4.763753950e+00 -4.282415314e+00 2.54 -3.438024298e+00 -4.802437180e+00 -4.368857644e+00 2.56 -3.298782184e+00 -4.826691747e+00 -4.441825504e+00 2.58 -3.193554812e+00 -4.826869874e+00 -4.499641096e+00 2.60 -3.127625659e+00 -4.802710205e+00 -4.539604670e+00 2.62 -3.097851914e+00 -4.754485693e+00 -4.558835412e+00 2.64 -3.071771492e+00 -4.682880375e+00 -4.554659969e+00 2.66 -3.043525986e+00 -4.589129857e+00 -4.525004697e+00 2.68 -3.013159142e+00 -4.475136258e+00 -4.468759279e+00 2.70 -2.974512343e+00 -4.343542928e+00 -4.386085512e+00 2.72 -2.924552320e+00 -4.197756317e+00 -4.278645766e+00 2.74 -2.863691078e+00 -4.041905290e+00 -4.149726202e+00 2.76 -2.792440805e+00 -3.880732169e+00 -4.003757888e+00 2.78 -2.711428888e+00 -3.719414992e+00 -3.845756971e+00 2.80 -2.621410884e+00 -3.563327008e+00 -3.683357390e+00 2.82 -2.523280358e+00 -3.417747028e+00 -3.525018020e+00 2.84 -2.418074629e+00 -3.287535472e+00 -3.379272125e+00 2.86 -2.306975555e+00 -3.174573767e+00 -3.253989940e+00 2.88 -2.191304636e+00 -3.080142495e+00 -3.155638606e+00 2.90 -2.072511785e+00 -3.006208949e+00 -3.088646043e+00 2.92 -1.952157315e+00 -2.953501608e+00 -3.054906775e+00 2.94 -1.831886860e+00 -2.907248286e+00 -3.034723372e+00 2.96 -1.713399204e+00 -2.856201331e+00 -3.012715315e+00 2.98 -1.598407368e+00 -2.800802910e+00 -2.989022015e+00 3.00 -1.488593753e+00 -2.741543884e+00 -2.963775688e+00 3.02 -1.385560671e+00 -2.678961972e+00 -2.937101681e+00 3.04 -1.290778241e+00 -2.613638287e+00 -2.909118786e+00 3.06 -1.205532230e+00 -2.546192133e+00 -2.879939530e+00 3.08 -1.130874986e+00 -2.477274023e+00 -2.849670469e+00 3.10 -1.067582939e+00 -2.407556913e+00 -2.818412455e+00 3.12 -1.016124175e+00 -2.337725760e+00 -2.786260900e+00 3.14 -9.766392040e-01 -2.268465572e+00 -2.753306026e+00 3.16 -9.489372076e-01 -2.200448214e+00 -2.719633103e+00 3.18 -9.314506973e-01 -2.134318338e+00 -2.685322681e+00 3.20 -9.157130867e-01 -2.070678901e+00 -2.650450809e+00 3.22 -9.000424856e-01 -2.010076821e+00 -2.615089242e+00 3.24 -8.844506986e-01 -1.952989401e+00 -2.579305646e+00 3.26 -8.689486931e-01 -1.899812187e+00 -2.543163788e+00 3.28 -8.535239349e-01 -1.850811400e+00 -2.506676239e+00 3.30 -8.355581065e-01 -1.801795654e+00 -2.464350986e+00 3.32 -8.134576725e-01 -1.750003365e+00 -2.412639597e+00 3.34 -7.875381804e-01 -1.695734981e+00 -2.351904124e+00 3.36 -7.581482172e-01 -1.639299532e+00 -2.282543218e+00 3.38 -7.256642040e-01 -1.579588589e+00 -2.204999266e+00 3.40 -6.904850717e-01 -1.514337636e+00 -2.119765426e+00 3.42 -6.530268806e-01 -1.444007671e+00 -2.027392235e+00 3.44 -6.137174417e-01 -1.369164451e+00 -1.928493457e+00 3.46 -5.729909959e-01 -1.290414950e+00 -1.823750876e+00 3.48 -5.312830071e-01 -1.208406549e+00 -1.713917752e+00 3.50 -4.890251209e-01 -1.123825266e+00 -1.599820655e+00 3.52 -4.466403371e-01 -1.037392911e+00 -1.482359416e+00 3.54 -4.045384437e-01 -9.498630261e-01 -1.362504921e+00 3.56 -3.631117539e-01 -8.620155292e-01 -1.241294478e+00 3.58 -3.227311861e-01 -7.746499688e-01 -1.119824536e+00 3.60 -2.837427211e-01 -6.885773541e-01 -9.992405049e-01 3.62 -2.464642665e-01 -6.046105490e-01 -8.807235417e-01 3.64 -2.111829552e-01 -5.235532756e-01 -7.654741900e-01 3.66 -1.781528967e-01 -4.461878407e-01 -6.546929253e-01 3.68 -1.475933966e-01 -3.732617760e-01 -5.495577883e-01 3.70 -1.196876535e-01 -3.054736798e-01 -4.511995051e-01 3.72 -9.458193614e-02 -2.434586487e-01 -3.606747301e-01 3.74 -7.238523665e-02 -1.877737967e-01 -2.789383116e-01 3.76 -5.316939261e-02 -1.388844539e-01 -2.068157383e-01 3.78 -3.696966087e-02 -9.715171638e-02 -1.449771512e-01 3.80 -2.378572312e-02 -6.282205348e-02 -9.391445522e-02 3.82 -1.358309612e-02 -3.601966630e-02 -5.392309692e-02 3.84 -6.294915253e-03 -1.674221231e-02 -2.508995898e-02 3.86 -1.824055018e-03 -4.860363393e-03 -7.288543989e-03 3.88 -4.554638916e-05 -1.214546372e-04 -1.821806853e-04 3.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 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