# 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 = Nb3Ti # 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 1.932223917e+02 nan nan 1.06 1.828751646e+02 nan nan 1.08 1.730109773e+02 nan nan 1.10 1.636089027e+02 nan nan 1.12 1.546488766e+02 1.978358214e+02 nan 1.14 1.461116633e+02 1.881648413e+02 nan 1.16 1.379788230e+02 1.789054092e+02 1.808637661e+02 1.18 1.302326797e+02 1.700413455e+02 1.722619730e+02 1.20 1.228562912e+02 1.615570716e+02 1.640152932e+02 1.22 1.158334192e+02 1.534375882e+02 1.561101325e+02 1.24 1.091485016e+02 1.456684553e+02 1.485333926e+02 1.26 1.027866257e+02 1.382357721e+02 1.412724544e+02 1.28 9.673350122e+01 1.311261576e+02 1.343151603e+02 1.30 9.097543634e+01 1.243267326e+02 1.276497984e+02 1.32 8.549931305e+01 1.178251015e+02 1.212650865e+02 1.34 8.029256423e+01 1.116093350e+02 1.151501566e+02 1.36 7.534315144e+01 1.056679536e+02 1.092945406e+02 1.38 7.063954358e+01 9.998991129e+01 1.036881561e+02 1.40 6.617069641e+01 9.456458001e+01 9.832129207e+01 1.42 6.192603282e+01 8.938173474e+01 9.318459646e+01 1.44 5.789542388e+01 8.443153884e+01 8.826906282e+01 1.46 5.406917071e+01 7.970453011e+01 8.356601822e+01 1.48 5.043798699e+01 7.519160717e+01 7.906711130e+01 1.50 4.699298210e+01 7.088401646e+01 7.476430077e+01 1.52 4.372564508e+01 6.677333957e+01 7.064984435e+01 1.54 4.062782910e+01 6.285148107e+01 6.671628804e+01 1.56 3.769173656e+01 5.911065673e+01 6.295645581e+01 1.58 3.490990481e+01 5.554338218e+01 5.936343964e+01 1.60 3.227519243e+01 5.214246194e+01 5.593058987e+01 1.62 2.978076600e+01 4.890097887e+01 5.265150597e+01 1.64 2.742008748e+01 4.581228389e+01 4.952002751e+01 1.66 2.518690202e+01 4.286998621e+01 4.653022559e+01 1.68 2.307522626e+01 4.006794375e+01 4.367639443e+01 1.70 2.107933716e+01 3.740025402e+01 4.095304338e+01 1.72 1.919376120e+01 3.486124526e+01 3.835488909e+01 1.74 1.741326402e+01 3.244546785e+01 3.587684807e+01 1.76 1.573284052e+01 3.014768615e+01 3.351402944e+01 1.78 1.414770534e+01 2.796287049e+01 3.126172793e+01 1.80 1.265328366e+01 2.588618952e+01 2.911541717e+01 1.82 1.124520246e+01 2.391300284e+01 2.707074318e+01 1.84 9.919282048e+00 2.203885386e+01 2.512351811e+01 1.86 8.671528007e+00 2.025946288e+01 2.326971420e+01 1.88 7.498123404e+00 1.857072052e+01 2.150545793e+01 1.90 6.395421333e+00 1.696868129e+01 1.982702439e+01 1.92 5.359937769e+00 1.544955744e+01 1.823083189e+01 1.94 4.388344694e+00 1.400971297e+01 1.671343665e+01 1.96 3.477463518e+00 1.264565797e+01 1.527152783e+01 1.98 2.624258747e+00 1.135404304e+01 1.390192258e+01 2.00 1.825831923e+00 1.013165398e+01 1.260156142e+01 2.02 1.079415808e+00 8.975406661e+00 1.136750361e+01 2.04 3.823687957e-01 7.882342057e+00 1.019692287e+01 2.06 -2.678304433e-01 6.849621500e+00 9.087103096e+00 2.08 -8.735880932e-01 5.874522063e+00 8.035434325e+00 2.10 -1.437200124e+00 4.954432141e+00 7.039408800e+00 2.12 -1.960857016e+00 4.086847177e+00 6.096617190e+00 2.14 -2.446648294e+00 3.269365554e+00 5.204744940e+00 2.16 -2.896566866e+00 2.499684624e+00 4.361568751e+00 2.18 -3.312513201e+00 1.775596899e+00 3.564953188e+00 2.20 -3.696299317e+00 1.094986368e+00 2.812847411e+00 2.22 -4.049652615e+00 4.558249552e-01 2.103282016e+00 2.24 -4.374219553e+00 -1.438308939e-01 1.434365995e+00 2.26 -4.671569166e+00 -7.058434966e-01 8.042838045e-01 2.28 -4.943196442e+00 -1.231997102e+00 2.112925365e-01 2.30 -5.190525557e+00 -1.724000936e+00 -3.462808063e-01 2.32 -5.414912977e+00 -2.183492141e+00 -8.700419385e-01 2.34 -5.617650431e+00 -2.612038600e+00 -1.361531825e+00 2.36 -5.799967755e+00 -3.011141659e+00 -1.822229125e+00 2.38 -5.963035627e+00 -3.382238747e+00 -2.253552540e+00 2.40 -6.107968177e+00 -3.726705902e+00 -2.656863091e+00 2.42 -6.235825497e+00 -4.045860192e+00 -3.033466296e+00 2.44 -6.347616038e+00 -4.340962062e+00 -3.384614287e+00 2.46 -6.444298910e+00 -4.613217577e+00 -3.711507831e+00 2.48 -6.526786089e+00 -4.863780589e+00 -4.015298297e+00 2.50 -6.595944521e+00 -5.093754823e+00 -4.297089535e+00 2.52 -6.652598145e+00 -5.304195881e+00 -4.557939697e+00 2.54 -6.697529829e+00 -5.496113170e+00 -4.798862989e+00 2.56 -6.731483222e+00 -5.670471761e+00 -5.020831356e+00 2.58 -6.755164530e+00 -5.828194173e+00 -5.224776111e+00 2.60 -6.769244211e+00 -5.970162096e+00 -5.411589497e+00 2.62 -6.774358604e+00 -6.097218036e+00 -5.582126202e+00 2.64 -6.771111487e+00 -6.210166913e+00 -5.737204807e+00 2.66 -6.760075563e+00 -6.309777584e+00 -5.877609191e+00 2.68 -6.741793891e+00 -6.396784321e+00 -6.004089878e+00 2.70 -6.716781247e+00 -6.471888214e+00 -6.117365334e+00 2.72 -6.685525432e+00 -6.535758545e+00 -6.218123222e+00 2.74 -6.648488520e+00 -6.589034082e+00 -6.307021606e+00 2.76 -6.606108059e+00 -6.632324347e+00 -6.384690110e+00 2.78 -6.558798204e+00 -6.666210817e+00 -6.451731039e+00 2.80 -6.506950825e+00 -6.691248093e+00 -6.508720449e+00 2.82 -6.450936541e+00 -6.707965009e+00 -6.556209192e+00 2.84 -6.391105729e+00 -6.716865710e+00 -6.594723905e+00 2.86 -6.327789478e+00 -6.718430685e+00 -6.624767977e+00 2.88 -6.261300504e+00 -6.713117753e+00 -6.646822467e+00 2.90 -6.191934025e+00 -6.701363020e+00 -6.661347003e+00 2.92 -6.119968600e+00 -6.683581793e+00 -6.668780629e+00 2.94 -6.045666926e+00 -6.660169457e+00 -6.669542638e+00 2.96 -5.969276594e+00 -6.631502324e+00 -6.664033359e+00 2.98 -5.891030311e+00 -6.597938441e+00 -6.652634927e+00 3.00 -5.811147106e+00 -6.559818368e+00 -6.635712011e+00 3.02 -5.729836319e+00 -6.517465932e+00 -6.613612528e+00 3.04 -5.647290433e+00 -6.471188940e+00 -6.586668319e+00 3.06 -5.563691889e+00 -6.421279872e+00 -6.555195806e+00 3.08 -5.479211954e+00 -6.368016543e+00 -6.519496621e+00 3.10 -5.394011273e+00 -6.311662738e+00 -6.479858213e+00 3.12 -5.308240402e+00 -6.252468825e+00 -6.436554428e+00 3.14 -5.222040312e+00 -6.190672340e+00 -6.389846073e+00 3.16 -5.135542790e+00 -6.126498549e+00 -6.339981453e+00 3.18 -5.048847346e+00 -6.060160986e+00 -6.287196892e+00 3.20 -4.961977815e+00 -5.991861977e+00 -6.231717229e+00 3.22 -4.875265801e+00 -5.921793131e+00 -6.173756296e+00 3.24 -4.788739800e+00 -5.850135819e+00 -6.113517386e+00 3.26 -4.702454425e+00 -5.777061634e+00 -6.051193688e+00 3.28 -4.616495933e+00 -5.702732825e+00 -5.986968718e+00 3.30 -4.530944677e+00 -5.627302722e+00 -5.921016727e+00 3.32 -4.445876126e+00 -5.550916136e+00 -5.853503095e+00 3.34 -4.361355314e+00 -5.473709751e+00 -5.784584707e+00 3.36 -4.277446063e+00 -5.395812488e+00 -5.714410322e+00 3.38 -4.194207126e+00 -5.317345868e+00 -5.643120915e+00 3.40 -4.111691736e+00 -5.238424349e+00 -5.570850020e+00 3.42 -4.029948612e+00 -5.159155652e+00 -5.497724047e+00 3.44 -3.949022211e+00 -5.079641077e+00 -5.423862594e+00 3.46 -3.868952964e+00 -4.999975801e+00 -5.349378742e+00 3.48 -3.789777499e+00 -4.920249167e+00 -5.274379347e+00 3.50 -3.711528860e+00 -4.840544958e+00 -5.198965308e+00 3.52 -3.634236707e+00 -4.760941664e+00 -5.123231831e+00 3.54 -3.557927514e+00 -4.681512728e+00 -5.047268688e+00 3.56 -3.482624752e+00 -4.602326798e+00 -4.971160451e+00 3.58 -3.408349066e+00 -4.523447948e+00 -4.894986735e+00 3.60 -3.335118442e+00 -4.444935909e+00 -4.818822412e+00 3.62 -3.262948368e+00 -4.366845944e+00 -4.742737833e+00 3.64 -3.191851983e+00 -4.289161635e+00 -4.666799031e+00 3.66 -3.121840222e+00 -4.211623443e+00 -4.591067919e+00 3.68 -3.052921954e+00 -4.134749066e+00 -4.515602483e+00 3.70 -2.985104112e+00 -4.058862642e+00 -4.440456956e+00 3.72 -2.918391814e+00 -3.983620270e+00 -4.365682003e+00 3.74 -2.852788482e+00 -3.909056737e+00 -4.291324880e+00 3.76 -2.788295956e+00 -3.835203952e+00 -4.217429600e+00 3.78 -2.724914594e+00 -3.762091087e+00 -4.144037083e+00 3.80 -2.662643378e+00 -3.689744724e+00 -4.071185307e+00 3.82 -2.601480006e+00 -3.618188990e+00 -3.998909448e+00 3.84 -2.541420983e+00 -3.547445685e+00 -3.927242014e+00 3.86 -2.482461706e+00 -3.477534411e+00 -3.856212980e+00 3.88 -2.424596548e+00 -3.408472684e+00 -3.785849905e+00 3.90 -2.367818930e+00 -3.340276056e+00 -3.716178058e+00 3.92 -2.312121400e+00 -3.272958216e+00 -3.647220531e+00 3.94 -2.257495697e+00 -3.206531098e+00 -3.578998343e+00 3.96 -2.203932816e+00 -3.141004977e+00 -3.511530554e+00 3.98 -2.151423076e+00 -3.076388566e+00 -3.444834358e+00 4.00 -2.099956172e+00 -3.012689105e+00 -3.378925180e+00 4.02 -2.049521232e+00 -2.949912446e+00 -3.313816773e+00 4.04 -2.000106873e+00 -2.888063138e+00 -3.249521300e+00 4.06 -1.951701244e+00 -2.827144501e+00 -3.186049422e+00 4.08 -1.904292080e+00 -2.767158706e+00 -3.123410376e+00 4.10 -1.857866739e+00 -2.708106842e+00 -3.061612055e+00 4.12 -1.812412249e+00 -2.649988987e+00 -3.000661078e+00 4.14 -1.767915347e+00 -2.592804269e+00 -2.940562866e+00 4.16 -1.724362511e+00 -2.536550933e+00 -2.881321701e+00 4.18 -1.681740003e+00 -2.481226395e+00 -2.822936324e+00 4.20 -1.640033893e+00 -2.426827304e+00 -2.764799360e+00 4.22 -1.599230100e+00 -2.373349587e+00 -2.704110981e+00 4.24 -1.559314413e+00 -2.320788510e+00 -2.641511300e+00 4.26 -1.520272523e+00 -2.269138718e+00 -2.586795409e+00 4.28 -1.482090047e+00 -2.218394288e+00 -2.533160154e+00 4.30 -1.444752556e+00 -2.168548766e+00 -2.480372193e+00 4.32 -1.408245593e+00 -2.119595217e+00 -2.428429124e+00 4.34 -1.372554700e+00 -2.071526259e+00 -2.377327897e+00 4.36 -1.337665432e+00 -2.024334102e+00 -2.327064854e+00 4.38 -1.303563383e+00 -1.978010587e+00 -2.277635771e+00 4.40 -1.270234201e+00 -1.932547216e+00 -2.229035892e+00 4.42 -1.237663603e+00 -1.887935190e+00 -2.181259971e+00 4.44 -1.205837394e+00 -1.844165432e+00 -2.134302304e+00 4.46 -1.174741480e+00 -1.801228626e+00 -2.088156761e+00 4.48 -1.144361884e+00 -1.759115237e+00 -2.042816819e+00 4.50 -1.114684755e+00 -1.717815541e+00 -1.998275595e+00 4.52 -1.085696384e+00 -1.677319648e+00 -1.954525866e+00 4.54 -1.057383216e+00 -1.637617529e+00 -1.911560109e+00 4.56 -1.029731854e+00 -1.598699033e+00 -1.869370513e+00 4.58 -1.002729077e+00 -1.560553912e+00 -1.827949017e+00 4.60 -9.763618442e-01 -1.523171838e+00 -1.787287324e+00 4.62 -9.506173038e-01 -1.486542423e+00 -1.747376927e+00 4.64 -9.254828010e-01 -1.450655234e+00 -1.708209131e+00 4.66 -9.009458851e-01 -1.415499808e+00 -1.669775073e+00 4.68 -8.769943147e-01 -1.381065673e+00 -1.632065739e+00 4.70 -8.536160638e-01 -1.347342350e+00 -1.595071986e+00 4.72 -8.307993258e-01 -1.314319377e+00 -1.558784558e+00 4.74 -8.085325178e-01 -1.281986309e+00 -1.523194100e+00 4.76 -7.868042832e-01 -1.250332738e+00 -1.488291177e+00 4.78 -7.656034942e-01 -1.219348292e+00 -1.454066288e+00 4.80 -7.449192534e-01 -1.189022649e+00 -1.420509882e+00 4.82 -7.247405265e-01 -1.159345540e+00 -1.387612365e+00 4.84 -7.030798532e-01 -1.130306756e+00 -1.355364123e+00 4.86 -6.502486017e-01 -1.101896151e+00 -1.323755524e+00 4.88 -3.457746801e-01 -1.074103646e+00 -1.292776936e+00 4.90 -5.231523831e-04 -1.046919229e+00 -1.262418736e+00 4.92 1.105366195e-02 -1.020332960e+00 -1.232671321e+00 4.94 2.187401120e-02 -9.943349689e-01 -1.203525115e+00 4.96 3.197103545e-02 -9.689154557e-01 -1.174970583e+00 4.98 4.137860155e-02 -9.440646907e-01 -1.146998235e+00 5.00 5.013098183e-02 -9.197730121e-01 -1.119598639e+00 5.02 5.826254400e-02 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