# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Nitol-M-S-Mishra-A-Xu-S-Fensin-S-J--Al-Ti-V # implementation = 2025--Nitol-M-S--Al-Ti-V--LAMMPS--ipr1 # composition = AlV3 # 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 2026-06-16 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 9.801174244e+03 nan nan 1.00 1.055933944e+04 nan nan 1.02 1.017505740e+04 nan nan 1.04 9.283996099e+03 nan nan 1.06 8.225137304e+03 9.293562499e+03 nan 1.08 7.185188791e+03 1.123863450e+04 nan 1.10 6.218614848e+03 1.171435151e+04 1.926457879e+04 1.12 5.295922635e+03 1.127577373e+04 1.727630366e+04 1.14 4.441690366e+03 1.031225934e+04 1.523744550e+04 1.16 3.686899749e+03 9.172862315e+03 1.330542368e+04 1.18 3.031090162e+03 7.996750747e+03 1.150808856e+04 1.20 2.474338059e+03 6.866049005e+03 9.912576014e+03 1.22 2.004386256e+03 5.856851287e+03 8.508768816e+03 1.24 1.619365392e+03 4.972593641e+03 7.267868256e+03 1.26 1.310017531e+03 4.180652108e+03 6.196527550e+03 1.28 1.060252273e+03 3.464899702e+03 5.256671010e+03 1.30 8.608852569e+02 2.859389480e+03 4.414837466e+03 1.32 7.035843627e+02 2.358634453e+03 3.690176555e+03 1.34 5.764643739e+02 1.941920008e+03 3.072179298e+03 1.36 4.704074983e+02 1.585519077e+03 2.540281764e+03 1.38 3.848973353e+02 1.287580021e+03 2.088421280e+03 1.40 3.159112580e+02 1.046907510e+03 1.714813588e+03 1.42 2.591750016e+02 8.539516766e+02 1.407924487e+03 1.44 2.116273471e+02 6.990410749e+02 1.154257393e+03 1.46 1.729790080e+02 5.726047444e+02 9.431849296e+02 1.48 1.417503827e+02 4.676684579e+02 7.747503132e+02 1.50 1.161052307e+02 3.825823371e+02 6.408830809e+02 1.52 9.458791140e+01 3.149326590e+02 5.330723410e+02 1.54 7.623829493e+01 2.613629461e+02 4.432106327e+02 1.56 6.102751247e+01 2.194474840e+02 3.644293428e+02 1.58 4.888214988e+01 1.862214596e+02 2.986209712e+02 1.60 3.924555676e+01 1.587535891e+02 2.450043482e+02 1.62 3.163619233e+01 1.344070174e+02 2.013809024e+02 1.64 2.566365889e+01 1.121521809e+02 1.662357834e+02 1.66 2.096342232e+01 9.264813601e+01 1.378534931e+02 1.68 1.724737394e+01 7.646126859e+01 1.145720927e+02 1.70 1.446100620e+01 6.308813713e+01 9.517883432e+01 1.72 1.236466978e+01 5.214502395e+01 7.937567207e+01 1.74 1.074684808e+01 4.332880958e+01 6.648065015e+01 1.76 9.447595813e+00 3.627418146e+01 5.591261060e+01 1.78 8.354283114e+00 3.062794033e+01 4.727798659e+01 1.80 7.398203614e+00 2.607709162e+01 4.028184480e+01 1.82 6.547449494e+00 2.235387787e+01 3.454814296e+01 1.84 5.759284759e+00 1.923943999e+01 2.976214328e+01 1.86 4.988820392e+00 1.656618507e+01 2.569108596e+01 1.88 4.212209364e+00 1.425615947e+01 2.223058709e+01 1.90 3.410814865e+00 1.233175759e+01 1.939449670e+01 1.92 2.586696125e+00 1.070929009e+01 1.704982143e+01 1.94 1.753619252e+00 9.318991574e+00 1.507500310e+01 1.96 9.323356402e-01 8.114279231e+00 1.337309978e+01 1.98 1.466001366e-01 7.069914922e+00 1.187223965e+01 2.00 -5.920007760e-01 6.138805724e+00 1.051373859e+01 2.02 -1.278053880e+00 5.253251251e+00 9.249688183e+00 2.04 -1.901037185e+00 4.382021289e+00 8.056384147e+00 2.06 -2.460773000e+00 3.509546232e+00 6.924782200e+00 2.08 -2.970357188e+00 2.634620194e+00 5.855252023e+00 2.10 -3.439301777e+00 1.767559579e+00 4.852576107e+00 2.12 -3.870861440e+00 9.261891144e-01 3.922653542e+00 2.14 -4.265922958e+00 1.312588883e-01 3.051322144e+00 2.16 -4.625676925e+00 -5.979215260e-01 2.225028712e+00 2.18 -4.951538243e+00 -1.251350893e+00 1.440300438e+00 2.20 -5.245105869e+00 -1.843161807e+00 6.952064887e-01 2.22 -5.508151214e+00 -2.373272050e+00 -1.081706229e-02 2.24 -5.742620834e+00 -2.847714464e+00 -6.771857577e-01 2.26 -5.950636961e+00 -3.280499424e+00 -1.302437613e+00 2.28 -6.134479186e+00 -3.674193211e+00 -1.884550843e+00 2.30 -6.296532771e+00 -4.031285473e+00 -2.423632617e+00 2.32 -6.439194330e+00 -4.354602947e+00 -2.925493995e+00 2.34 -6.564734700e+00 -4.647137695e+00 -3.390419741e+00 2.36 -6.675132100e+00 -4.911883456e+00 -3.818279925e+00 2.38 -6.771905707e+00 -5.151685506e+00 -4.209152783e+00 2.40 -6.856029809e+00 -5.369109725e+00 -4.563494236e+00 2.42 -6.928191749e+00 -5.566337715e+00 -4.882265370e+00 2.44 -6.988752455e+00 -5.745354686e+00 -5.166998775e+00 2.46 -7.038166981e+00 -5.908223047e+00 -5.419794278e+00 2.48 -7.077647592e+00 -6.056247278e+00 -5.643245549e+00 2.50 -7.107669225e+00 -6.190463369e+00 -5.840305427e+00 2.52 -7.128740668e+00 -6.311707125e+00 -6.014484839e+00 2.54 -7.141425771e+00 -6.420658012e+00 -6.169144212e+00 2.56 -7.146411744e+00 -6.517879504e+00 -6.306166040e+00 2.58 -7.144396653e+00 -6.603854646e+00 -6.427245039e+00 2.60 -7.136053697e+00 -6.679016898e+00 -6.533924947e+00 2.62 -7.121998106e+00 -6.743777089e+00 -6.627600667e+00 2.64 -7.102758703e+00 -6.798547620e+00 -6.709523423e+00 2.66 -7.078758697e+00 -6.843764827e+00 -6.780807424e+00 2.68 -7.050309136e+00 -6.879909894e+00 -6.842437679e+00 2.70 -7.017617039e+00 -6.907528002e+00 -6.895279845e+00 2.72 -6.980808685e+00 -6.927244742e+00 -6.940094400e+00 2.74 -6.939967020e+00 -6.939778211e+00 -6.977558674e+00 2.76 -6.895180797e+00 -6.945944551e+00 -7.008301149e+00 2.78 -6.846601926e+00 -6.946653368e+00 -7.032952577e+00 2.80 -6.794506651e+00 -6.942886605e+00 -7.052217163e+00 2.82 -6.738564512e+00 -6.935094949e+00 -7.066358021e+00 2.84 -6.678051143e+00 -6.923390354e+00 -7.075280292e+00 2.86 -6.612836541e+00 -6.908189904e+00 -7.079221869e+00 2.88 -6.542892253e+00 -6.889784889e+00 -7.078372718e+00 2.90 -6.468320501e+00 -6.868343617e+00 -7.072878850e+00 2.92 -6.389373512e+00 -6.843933006e+00 -7.062848773e+00 2.94 -6.306461061e+00 -6.816498582e+00 -7.048362931e+00 2.96 -6.220144972e+00 -6.785991802e+00 -7.029486091e+00 2.98 -6.131119606e+00 -6.752526012e+00 -7.006282103e+00 3.00 -6.040080108e+00 -6.716186426e+00 -6.978829916e+00 3.02 -5.946450623e+00 -6.677023312e+00 -6.947239271e+00 3.04 -5.850188237e+00 -6.635052074e+00 -6.911664250e+00 3.06 -5.751585295e+00 -6.590254950e+00 -6.872312919e+00 3.08 -5.650905547e+00 -6.542584440e+00 -6.829451609e+00 3.10 -5.548360477e+00 -6.491968535e+00 -6.783403115e+00 3.12 -5.443933411e+00 -6.438317685e+00 -6.734539018e+00 3.14 -5.337364753e+00 -6.381533376e+00 -6.683267376e+00 3.16 -5.228971482e+00 -6.321518071e+00 -6.630017809e+00 3.18 -5.119168085e+00 -6.258186210e+00 -6.575226004e+00 3.20 -5.008438888e+00 -6.191475899e+00 -6.519318217e+00 3.22 -4.897345805e+00 -6.121360879e+00 -6.462692219e+00 3.24 -4.786461354e+00 -6.047862363e+00 -6.405563152e+00 3.26 -4.675450300e+00 -5.971060349e+00 -6.346643363e+00 3.28 -4.564370319e+00 -5.891104063e+00 -6.285578771e+00 3.30 -4.453523467e+00 -5.808221275e+00 -6.222450809e+00 3.32 -4.343209491e+00 -5.722726305e+00 -6.157339411e+00 3.34 -4.233723832e+00 -5.635026652e+00 -6.090321832e+00 3.36 -4.125355677e+00 -5.545628193e+00 -6.021471653e+00 3.38 -4.018386089e+00 -5.455138921e+00 -5.950858034e+00 3.40 -3.913086200e+00 -5.364270931e+00 -5.878545241e+00 3.42 -3.809715495e+00 -5.273839965e+00 -5.804592468e+00 3.44 -3.708520183e+00 -5.184342441e+00 -5.729053974e+00 3.46 -3.609731679e+00 -5.094264496e+00 -5.651979519e+00 3.48 -3.513565198e+00 -5.003512689e+00 -5.573415120e+00 3.50 -3.420218483e+00 -4.912276376e+00 -5.493404082e+00 3.52 -3.329870669e+00 -4.820741460e+00 -5.411988292e+00 3.54 -3.242681308e+00 -4.729089459e+00 -5.329209740e+00 3.56 -3.158789555e+00 -4.637496708e+00 -5.245112226e+00 3.58 -3.078313524e+00 -4.546133695e+00 -5.159743205e+00 3.60 -3.001349833e+00 -4.455164509e+00 -5.073155736e+00 3.62 -2.927973333e+00 -4.364746408e+00 -4.985410461e+00 3.64 -2.858237028e+00 -4.275029475e+00 -4.896577591e+00 3.66 -2.792172181e+00 -4.186156356e+00 -4.806738832e+00 3.68 -2.729788618e+00 -4.098262068e+00 -4.715989221e+00 3.70 -2.671075203e+00 -4.011473873e+00 -4.624438829e+00 3.72 -2.616000496e+00 -3.925911184e+00 -4.532214308e+00 3.74 -2.564513567e+00 -3.841685525e+00 -4.439460257e+00 3.76 -2.516544972e+00 -3.758900504e+00 -4.346340414e+00 3.78 -2.472007850e+00 -3.677651818e+00 -4.253038669e+00 3.80 -2.430799149e+00 -3.598027271e+00 -4.159759942e+00 3.82 -2.392800949e+00 -3.520106798e+00 -4.066730950e+00 3.84 -2.357881867e+00 -3.443962508e+00 -3.974200921e+00 3.86 -2.325898527e+00 -3.369658722e+00 -3.882442339e+00 3.88 -2.296697075e+00 -3.297252033e+00 -3.791751761e+00 3.90 -2.270114720e+00 -3.226791356e+00 -3.702450799e+00 3.92 -2.245981289e+00 -3.158318006e+00 -3.614887290e+00 3.94 -2.224120776e+00 -3.091865776e+00 -3.529436658e+00 3.96 -2.204352874e+00 -3.027461037e+00 -3.446503304e+00 3.98 -2.186494482e+00 -2.965122855e+00 -3.365743462e+00 4.00 -2.170361172e+00 -2.904863135e+00 -3.286633875e+00 4.02 -2.155768611e+00 -2.846686782e+00 -3.209285686e+00 4.04 -2.142533937e+00 -2.790591907e+00 -3.133804100e+00 4.06 -2.130477081e+00 -2.736570054e+00 -3.060287982e+00 4.08 -2.119422040e+00 -2.684606467e+00 -2.988829476e+00 4.10 -2.109198089e+00 -2.634680400e+00 -2.919513628e+00 4.12 -2.099640954e+00 -2.586765457e+00 -2.852418038e+00 4.14 -2.090593926e+00 -2.540829982e+00 -2.787612536e+00 4.16 -2.081908940e+00 -2.496837480e+00 -2.725158876e+00 4.18 -2.073447603e+00 -2.454747085e+00 -2.665110471e+00 4.20 -2.065082198e+00 -2.414514058e+00 -2.607512159e+00 4.22 -2.056696638e+00 -2.376090320e+00 -2.552400002e+00 4.24 -2.048187400e+00 -2.339425021e+00 -2.499801138e+00 4.26 -2.039464428e+00 -2.304465124e+00 -2.449733666e+00 4.28 -2.030451997e+00 -2.271156017e+00 -2.402206588e+00 4.30 -2.021089563e+00 -2.239442136e+00 -2.357219797e+00 4.32 -2.011332570e+00 -2.209267588e+00 -2.314764117e+00 4.34 -2.001153238e+00 -2.180576780e+00 -2.274821393e+00 4.36 -1.990541308e+00 -2.153315027e+00 -2.237364646e+00 4.38 -1.979504761e+00 -2.127429144e+00 -2.202358263e+00 4.40 -1.968070496e+00 -2.102868003e+00 -2.169758259e+00 4.42 -1.956284974e+00 -2.079583048e+00 -2.139512575e+00 4.44 -1.944214822e+00 -2.057528749e+00 -2.111561430e+00 4.46 -1.931947391e+00 -2.036663000e+00 -2.085837727e+00 4.48 -1.919591277e+00 -2.016947431e+00 -2.062267485e+00 4.50 -1.907276772e+00 -1.998347634e+00 -2.040770327e+00 4.52 -1.895156253e+00 -1.980833289e+00 -2.021259992e+00 4.54 -1.883404443e+00 -1.964378189e+00 -2.003644883e+00 4.56 -1.872218525e+00 -1.948960146e+00 -1.987828634e+00 4.58 -1.861741548e+00 -1.934560781e+00 -1.973710707e+00 4.60 -1.851375755e+00 -1.921165196e+00 -1.961186996e+00 4.62 -1.840986380e+00 -1.908761528e+00 -1.950150448e+00 4.64 -1.830634193e+00 -1.897340388e+00 -1.940491686e+00 4.66 -1.820385272e+00 -1.886894199e+00 -1.932099641e+00 4.68 -1.810309994e+00 -1.877416434e+00 -1.924862171e+00 4.70 -1.800481843e+00 -1.868900782e+00 -1.918666691e+00 4.72 -1.790976045e+00 -1.861340240e+00 -1.913400780e+00 4.74 -1.781868025e+00 -1.854726160e+00 -1.908952786e+00 4.76 -1.773231715e+00 -1.849047247e+00 -1.905212421e+00 4.78 -1.765137716e+00 -1.844288512e+00 -1.902071333e+00 4.80 -1.757651356e+00 -1.840430170e+00 -1.899423673e+00 4.82 -1.750830658e+00 -1.837446435e+00 -1.897166646e+00 4.84 -1.744724258e+00 -1.835304137e+00 -1.895201037e+00 4.86 -1.739369303e+00 -1.833874089e+00 -1.893431740e+00 4.88 -1.734789358e+00 -1.832607236e+00 -1.891768251e+00 4.90 -1.730992337e+00 -1.831367951e+00 -1.890125161e+00 4.92 -1.727968462e+00 -1.830102491e+00 -1.888422630e+00 4.94 -1.725688237e+00 -1.828761171e+00 -1.886586835e+00 4.96 -1.724100347e+00 -1.827298648e+00 -1.884550416e+00 4.98 -1.723129403e+00 -1.825674192e+00 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