# 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 = NbTi3 # 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 1.519668107e+02 nan nan 1.06 1.435499054e+02 nan nan 1.08 1.355451919e+02 nan nan 1.10 1.279334408e+02 nan nan 1.12 1.206963112e+02 1.637303179e+02 nan 1.14 1.138163095e+02 1.553731357e+02 nan 1.16 1.072767492e+02 1.473953281e+02 1.423799360e+02 1.18 1.010617133e+02 1.397804079e+02 1.355338659e+02 1.20 9.515601812e+01 1.325126021e+02 1.289739221e+02 1.22 8.954517912e+01 1.255768208e+02 1.226889311e+02 1.24 8.421537826e+01 1.189586265e+02 1.166681420e+02 1.26 7.915343296e+01 1.126442053e+02 1.109012104e+02 1.28 7.434676655e+01 1.066203391e+02 1.053781832e+02 1.30 6.978338015e+01 1.008743797e+02 1.000894839e+02 1.32 6.545182587e+01 9.539422362e+01 9.502589869e+01 1.34 6.134118130e+01 9.016828778e+01 9.017856264e+01 1.36 5.744102527e+01 8.518548711e+01 8.553894672e+01 1.38 5.374141467e+01 8.043521254e+01 8.109884523e+01 1.40 5.023286244e+01 7.590731024e+01 7.685036369e+01 1.42 4.690631658e+01 7.159206177e+01 7.278590722e+01 1.44 4.375314019e+01 6.748016511e+01 6.889816932e+01 1.46 4.076509236e+01 6.356271659e+01 6.518012108e+01 1.48 3.793431008e+01 5.983119358e+01 6.162500084e+01 1.50 3.525329091e+01 5.627743802e+01 5.822630417e+01 1.52 3.271487649e+01 5.289364063e+01 5.497777429e+01 1.54 3.031223685e+01 4.967232589e+01 5.187339280e+01 1.56 2.803885541e+01 4.660633765e+01 4.890737080e+01 1.58 2.588851472e+01 4.368882541e+01 4.607414030e+01 1.60 2.385528283e+01 4.091323116e+01 4.336834598e+01 1.62 2.193350029e+01 3.827327687e+01 4.078483725e+01 1.64 2.011776780e+01 3.576295250e+01 3.831866061e+01 1.66 1.840293438e+01 3.337650454e+01 3.596505232e+01 1.68 1.678408612e+01 3.110842507e+01 3.371943124e+01 1.70 1.525653540e+01 2.895344127e+01 3.157739210e+01 1.72 1.381581070e+01 2.690650543e+01 2.953469889e+01 1.74 1.245764674e+01 2.496278538e+01 2.758727854e+01 1.76 1.117797522e+01 2.311765532e+01 2.573121483e+01 1.78 9.972915867e+00 2.136668709e+01 2.396274256e+01 1.80 8.838767953e+00 1.970564178e+01 2.227824189e+01 1.82 7.772002175e+00 1.813046172e+01 2.067423289e+01 1.84 6.769252921e+00 1.663726283e+01 1.914737036e+01 1.86 5.827310867e+00 1.522232728e+01 1.769443872e+01 1.88 4.943115927e+00 1.388209644e+01 1.631234724e+01 1.90 4.113750512e+00 1.261316425e+01 1.499812530e+01 1.92 3.336433100e+00 1.141227069e+01 1.374891794e+01 1.94 2.608512093e+00 1.027629571e+01 1.256198151e+01 1.96 1.927459947e+00 9.202253284e+00 1.143467948e+01 1.98 1.290867578e+00 8.187285813e+00 1.036447848e+01 2.00 6.964390063e-01 7.228658703e+00 9.348944356e+00 2.02 1.419862500e-01 6.323755200e+00 8.385738511e+00 2.04 -3.745755548e-01 5.470071448e+00 7.472614274e+00 2.06 -8.552328151e-01 4.665211738e+00 6.607413461e+00 2.08 -1.301877935e+00 3.906883977e+00 5.788063046e+00 2.10 -1.716313569e+00 3.192895332e+00 5.012571953e+00 2.12 -2.100256681e+00 2.521148071e+00 4.279027968e+00 2.14 -2.455342431e+00 1.889635566e+00 3.585594768e+00 2.16 -2.783127882e+00 1.296438476e+00 2.930509055e+00 2.18 -3.085095539e+00 7.397210797e-01 2.312077799e+00 2.20 -3.362656740e+00 2.177277708e-01 1.728675582e+00 2.22 -3.617154885e+00 -2.712203099e-01 1.178742035e+00 2.24 -3.849868528e+00 -7.287284915e-01 6.607793787e-01 2.26 -4.062014331e+00 -1.156331665e+00 1.733500485e-01 2.28 -4.254749880e+00 -1.555497238e+00 -2.849255931e-01 2.30 -4.429176386e+00 -1.927627976e+00 -7.153714572e-01 2.32 -4.586341255e+00 -2.274064713e+00 -1.119257849e+00 2.34 -4.727240553e+00 -2.596088966e+00 -1.497803510e+00 2.36 -4.852821356e+00 -2.894925422e+00 -1.852177587e+00 2.38 -4.963983996e+00 -3.171744339e+00 -2.183501521e+00 2.40 -5.061584208e+00 -3.427663832e+00 -2.492850879e+00 2.42 -5.146435179e+00 -3.663752083e+00 -2.781257106e+00 2.44 -5.219309515e+00 -3.881029437e+00 -3.049709218e+00 2.46 -5.280941104e+00 -4.080470431e+00 -3.299155434e+00 2.48 -5.332026911e+00 -4.263005728e+00 -3.530504741e+00 2.50 -5.373228689e+00 -4.429523973e+00 -3.744628410e+00 2.52 -5.405174605e+00 -4.580873575e+00 -3.942361447e+00 2.54 -5.428460810e+00 -4.717864412e+00 -4.124503998e+00 2.56 -5.443652920e+00 -4.841269468e+00 -4.291822695e+00 2.58 -5.451287449e+00 -4.951826403e+00 -4.445051959e+00 2.60 -5.451873165e+00 -5.050239051e+00 -4.584895248e+00 2.62 -5.445892388e+00 -5.137178868e+00 -4.712026263e+00 2.64 -5.433802238e+00 -5.213286310e+00 -4.827090107e+00 2.66 -5.416035815e+00 -5.279172161e+00 -4.930704404e+00 2.68 -5.393003336e+00 -5.335418797e+00 -5.023460371e+00 2.70 -5.365093214e+00 -5.382581411e+00 -5.105923856e+00 2.72 -5.332673095e+00 -5.421189176e+00 -5.178636330e+00 2.74 -5.296090841e+00 -5.451746363e+00 -5.242115851e+00 2.76 -5.255675477e+00 -5.474733418e+00 -5.296857986e+00 2.78 -5.211738089e+00 -5.490607985e+00 -5.343336697e+00 2.80 -5.164572682e+00 -5.499805896e+00 -5.382005200e+00 2.82 -5.114457006e+00 -5.502742112e+00 -5.413296786e+00 2.84 -5.061653333e+00 -5.499811633e+00 -5.437625613e+00 2.86 -5.006409213e+00 -5.491390363e+00 -5.455387474e+00 2.88 -4.948958180e+00 -5.477835941e+00 -5.466960522e+00 2.90 -4.889520442e+00 -5.459488543e+00 -5.472705983e+00 2.92 -4.828303527e+00 -5.436671641e+00 -5.472968835e+00 2.94 -4.765502905e+00 -5.409692741e+00 -5.468078459e+00 2.96 -4.701302486e+00 -5.378844080e+00 -5.458349269e+00 2.98 -4.635868682e+00 -5.344403301e+00 -5.444081319e+00 3.00 -4.569357405e+00 -5.306634100e+00 -5.425560886e+00 3.02 -4.501956975e+00 -5.265786838e+00 -5.403061027e+00 3.04 -4.433789116e+00 -5.222099141e+00 -5.376842118e+00 3.06 -4.364988503e+00 -5.175796459e+00 -5.347152377e+00 3.08 -4.295681377e+00 -5.127092615e+00 -5.314228358e+00 3.10 -4.225985972e+00 -5.076190324e+00 -5.278295432e+00 3.12 -4.156012918e+00 -5.023281692e+00 -5.239568247e+00 3.14 -4.085865637e+00 -4.968548693e+00 -5.198251176e+00 3.16 -4.015640705e+00 -4.912163627e+00 -5.154538736e+00 3.18 -3.945428211e+00 -4.854289561e+00 -5.108616004e+00 3.20 -3.875312090e+00 -4.795080745e+00 -5.060659009e+00 3.22 -3.805370445e+00 -4.734683016e+00 -5.010835112e+00 3.24 -3.735675853e+00 -4.673234186e+00 -4.959303366e+00 3.26 -3.666295657e+00 -4.610864404e+00 -4.906214874e+00 3.28 -3.597292240e+00 -4.547696518e+00 -4.851713118e+00 3.30 -3.528723294e+00 -4.483846405e+00 -4.795934286e+00 3.32 -3.460642070e+00 -4.419423300e+00 -4.739007584e+00 3.34 -3.393097618e+00 -4.354530104e+00 -4.681055531e+00 3.36 -3.326135015e+00 -4.289263681e+00 -4.622194250e+00 3.38 -3.259795586e+00 -4.223715143e+00 -4.562533740e+00 3.40 -3.194117104e+00 -4.157970120e+00 -4.502178144e+00 3.42 -3.128962257e+00 -4.092109021e+00 -4.441226002e+00 3.44 -3.059116110e+00 -4.026207285e+00 -4.379770496e+00 3.46 -2.977567238e+00 -3.960335615e+00 -4.317899683e+00 3.48 -2.914229741e+00 -3.894560210e+00 -4.255696723e+00 3.50 -2.853318425e+00 -3.828942980e+00 -4.193240093e+00 3.52 -2.793193855e+00 -3.763541757e+00 -4.130603798e+00 3.54 -2.733875008e+00 -3.698410493e+00 -4.067857567e+00 3.56 -2.675378644e+00 -3.633599452e+00 -4.005067046e+00 3.58 -2.617719440e+00 -3.569155391e+00 -3.942293984e+00 3.60 -2.560910113e+00 -3.505121734e+00 -3.879596406e+00 3.62 -2.504961535e+00 -3.441527241e+00 -3.817028784e+00 3.64 -2.449882846e+00 -3.376042575e+00 -3.754642199e+00 3.66 -2.395681560e+00 -3.298002032e+00 -3.692484497e+00 3.68 -2.342363665e+00 -3.223887567e+00 -3.630600441e+00 3.70 -2.289933721e+00 -3.163602424e+00 -3.569031849e+00 3.72 -2.238394948e+00 -3.103888538e+00 -3.507817738e+00 3.74 -2.187749313e+00 -3.044771207e+00 -3.446994451e+00 3.76 -2.137997617e+00 -2.986273550e+00 -3.386595785e+00 3.78 -2.089139564e+00 -2.928416621e+00 -3.326653114e+00 3.80 -2.041173844e+00 -2.871219514e+00 -3.267195504e+00 3.82 -1.994098199e+00 -2.814699470e+00 -3.208249822e+00 3.84 -1.947909489e+00 -2.758871974e+00 -3.149840849e+00 3.86 -1.902603756e+00 -2.703750848e+00 -3.091991376e+00 3.88 -1.858176286e+00 -2.649348343e+00 -3.034722305e+00 3.90 -1.814621663e+00 -2.595675227e+00 -2.978052743e+00 3.92 -1.771933823e+00 -2.542740861e+00 -2.922000093e+00 3.94 -1.730106107e+00 -2.490553286e+00 -2.866580137e+00 3.96 -1.689131309e+00 -2.439119290e+00 -2.811807121e+00 3.98 -1.649001717e+00 -2.388444486e+00 -2.757693834e+00 4.00 -1.609709163e+00 -2.338533379e+00 -2.704251683e+00 4.02 -1.571245059e+00 -2.289389429e+00 -2.651490764e+00 4.04 -1.533600437e+00 -2.241015116e+00 -2.599419935e+00 4.06 -1.496765986e+00 -2.193411999e+00 -2.548046879e+00 4.08 -1.460732085e+00 -2.146580773e+00 -2.497378168e+00 4.10 -1.425488837e+00 -2.100521322e+00 -2.447419324e+00 4.12 -1.391026099e+00 -2.055232774e+00 -2.398174879e+00 4.14 -1.357333509e+00 -2.010713548e+00 -2.349648427e+00 4.16 -1.324400515e+00 -1.966961399e+00 -2.301842678e+00 4.18 -1.292216401e+00 -1.923973470e+00 -2.254751934e+00 4.20 -1.260770309e+00 -1.881746326e+00 -2.207341557e+00 4.22 -1.230051264e+00 -1.840276002e+00 -2.154808819e+00 4.24 -1.200048193e+00 -1.799558038e+00 -2.098106747e+00 4.26 -1.170749945e+00 -1.759587519e+00 -2.054204378e+00 4.28 -1.142145310e+00 -1.720359106e+00 -2.011404038e+00 4.30 -1.114223038e+00 -1.681867075e+00 -1.969302057e+00 4.32 -1.086971854e+00 -1.644105344e+00 -1.927896224e+00 4.34 -1.060380470e+00 -1.607067507e+00 -1.887183822e+00 4.36 -1.034437604e+00 -1.570746862e+00 -1.847161663e+00 4.38 -1.009131993e+00 -1.535136436e+00 -1.807826117e+00 4.40 -9.844523989e-01 -1.500229017e+00 -1.769173143e+00 4.42 -9.603876277e-01 -1.466017172e+00 -1.731198318e+00 4.44 -9.369265347e-01 -1.432493276e+00 -1.693896862e+00 4.46 -9.140580357e-01 -1.399649530e+00 -1.657263667e+00 4.48 -8.917711158e-01 -1.367477986e+00 -1.621293319e+00 4.50 -8.700548369e-01 -1.335970565e+00 -1.585980124e+00 4.52 -8.488983450e-01 -1.305119073e+00 -1.551318129e+00 4.54 -8.282908765e-01 -1.274915225e+00 -1.517301141e+00 4.56 -8.082217641e-01 -1.245350656e+00 -1.483922753e+00 4.58 -7.886804414e-01 -1.216416939e+00 -1.451176359e+00 4.60 -7.696564475e-01 -1.188105598e+00 -1.419055175e+00 4.62 -7.511394303e-01 -1.160408122e+00 -1.387552254e+00 4.64 -7.331191494e-01 -1.133315978e+00 -1.356660505e+00 4.66 -7.155854784e-01 -1.106820622e+00 -1.326372708e+00 4.68 -6.985284063e-01 -1.080913508e+00 -1.296681531e+00 4.70 -6.819380383e-01 -1.055586096e+00 -1.267579540e+00 4.72 -6.658045959e-01 -1.030829866e+00 -1.239059218e+00 4.74 -6.501184166e-01 -1.006636316e+00 -1.211112975e+00 4.76 -6.348699520e-01 -9.829969768e-01 -1.183733160e+00 4.78 -6.200497666e-01 -9.599034107e-01 -1.156912076e+00 4.80 -6.056485346e-01 -9.373472187e-01 -1.130641987e+00 4.82 -5.916568090e-01 -9.153200422e-01 -1.104915132e+00 4.84 -5.766936663e-01 -8.938135653e-01 -1.079723734e+00 4.86 -5.204965815e-01 -8.728195157e-01 -1.055060009e+00 4.88 -1.498945350e-01 -8.523296650e-01 -1.030916175e+00 4.90 -1.705394574e-01 -8.323358274e-01 -1.007284462e+00 4.92 -1.623834593e-01 -8.128298590e-01 -9.841571193e-01 4.94 -1.544719192e-01 -7.938036544e-01 -9.615264231e-01 4.96 -1.468009041e-01 -7.752491449e-01 -9.393846844e-01 4.98 -1.393665813e-01 -7.571582942e-01 -9.177242552e-01 5.00 -1.321652120e-01 -7.395230947e-01 -8.965375360e-01 5.02 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