# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-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 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 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 3.575553041e+02 nan nan 0.92 3.369428268e+02 nan nan 0.94 3.174323623e+02 nan nan 0.96 2.989672659e+02 nan nan 0.98 2.814937308e+02 3.599847102e+02 nan 1.00 2.649606492e+02 3.406696971e+02 nan 1.02 2.493194788e+02 3.223207852e+02 3.288549663e+02 1.04 2.345241174e+02 3.048912203e+02 3.119304658e+02 1.06 2.205307822e+02 2.883364689e+02 2.958122080e+02 1.08 2.072978954e+02 2.726141140e+02 2.804632399e+02 1.10 1.947859757e+02 2.576837557e+02 2.658482619e+02 1.12 1.829575347e+02 2.435069167e+02 2.519335549e+02 1.14 1.717769781e+02 2.300469517e+02 2.386869112e+02 1.16 1.612105125e+02 2.172689617e+02 2.260775677e+02 1.18 1.512260557e+02 2.051397118e+02 2.140761424e+02 1.20 1.417931522e+02 1.936275529e+02 2.026545736e+02 1.22 1.328828925e+02 1.827023467e+02 1.917860614e+02 1.24 1.244678360e+02 1.723353955e+02 1.814450126e+02 1.26 1.165219386e+02 1.624993733e+02 1.716069868e+02 1.28 1.090204826e+02 1.531682619e+02 1.622486457e+02 1.30 1.019400109e+02 1.443172887e+02 1.533477046e+02 1.32 9.525826444e+01 1.359228685e+02 1.448828855e+02 1.34 8.895412191e+01 1.279625468e+02 1.368338723e+02 1.36 8.300754331e+01 1.204149469e+02 1.291812689e+02 1.38 7.739951575e+01 1.132597188e+02 1.219065576e+02 1.40 7.211200208e+01 1.064774905e+02 1.149920605e+02 1.42 6.712789200e+01 1.000498220e+02 1.084209023e+02 1.44 6.243095563e+01 9.395916096e+01 1.021769742e+02 1.46 5.800579925e+01 8.818880070e+01 9.624490031e+01 1.48 5.383782337e+01 8.272284023e+01 9.061000466e+01 1.50 4.991318271e+01 7.754614591e+01 8.525828008e+01 1.52 4.621874829e+01 7.264431510e+01 8.017635847e+01 1.54 4.274207127e+01 6.800364146e+01 7.535148220e+01 1.56 3.947134868e+01 6.361108183e+01 7.077147682e+01 1.58 3.639539077e+01 5.945422473e+01 6.642472509e+01 1.60 3.350359001e+01 5.552126030e+01 6.230014193e+01 1.62 3.078589163e+01 5.180095169e+01 5.838715068e+01 1.64 2.823276560e+01 4.828260773e+01 5.467566027e+01 1.66 2.583517999e+01 4.495605696e+01 5.115604345e+01 1.68 2.358457571e+01 4.181162280e+01 4.781911599e+01 1.70 2.147284242e+01 3.884009999e+01 4.465611673e+01 1.72 1.949229573e+01 3.603273204e+01 4.165868860e+01 1.74 1.763565546e+01 3.338118981e+01 3.881886041e+01 1.76 1.589602504e+01 3.087755105e+01 3.612902947e+01 1.78 1.426687189e+01 2.851428096e+01 3.358194499e+01 1.80 1.274200880e+01 2.628421362e+01 3.117069219e+01 1.82 1.131557628e+01 2.418053431e+01 2.888867710e+01 1.84 9.982025709e+00 2.219676269e+01 2.672961211e+01 1.86 8.736103401e+00 2.032673674e+01 2.468750208e+01 1.88 7.572835441e+00 1.856459746e+01 2.275663107e+01 1.90 6.487513288e+00 1.690477434e+01 2.093154972e+01 1.92 5.475680092e+00 1.534197146e+01 1.920706315e+01 1.94 4.533117710e+00 1.387115429e+01 1.757821939e+01 1.96 3.655834370e+00 1.248753710e+01 1.604029833e+01 1.98 2.840052963e+00 1.118657093e+01 1.458880121e+01 2.00 2.082199914e+00 9.963932244e+00 1.321944048e+01 2.02 1.378894631e+00 8.815511964e+00 1.192813022e+01 2.04 7.269394696e-01 7.737405162e+00 1.071097692e+01 2.06 1.233102220e-01 6.725901163e+00 9.564270671e+00 2.08 -4.348529222e-01 5.777474159e+00 8.484476814e+00 2.10 -9.502539543e-01 4.888774237e+00 7.468227875e+00 2.12 -1.425449187e+00 4.056618863e+00 6.512315926e+00 2.14 -1.862854983e+00 3.277984759e+00 5.613685267e+00 2.16 -2.264755090e+00 2.550000162e+00 4.769425424e+00 2.18 -2.633307603e+00 1.869937469e+00 3.976764486e+00 2.20 -2.970551567e+00 1.235206214e+00 3.233062726e+00 2.22 -3.278413249e+00 6.433463914e-01 2.535806503e+00 2.24 -3.558712083e+00 9.202210273e-02 1.882602461e+00 2.26 -3.813166315e+00 -4.209845065e-01 1.271171968e+00 2.28 -4.043398358e+00 -8.977790090e-01 6.993458113e-01 2.30 -4.250939867e+00 -1.340360181e+00 1.650591442e-01 2.32 -4.437236563e+00 -1.750625237e+00 -3.336533604e-01 2.34 -4.603652801e+00 -2.130374795e+00 -7.986621171e-01 2.36 -4.751475901e+00 -2.481317620e+00 -1.231747036e+00 2.38 -4.881920267e+00 -2.805075132e+00 -1.634601737e+00 2.40 -4.996131280e+00 -3.103185695e+00 -2.008837556e+00 2.42 -5.095188998e+00 -3.377108704e+00 -2.355987386e+00 2.44 -5.180111661e+00 -3.628228475e+00 -2.677509338e+00 2.46 -5.251859016e+00 -3.857866377e+00 -2.974790228e+00 2.48 -5.311335466e+00 -4.067324959e+00 -3.249148919e+00 2.50 -5.359393063e+00 -4.257851976e+00 -3.501839503e+00 2.52 -5.396834323e+00 -4.430623012e+00 -3.734054330e+00 2.54 -5.424432219e+00 -4.586745547e+00 -3.946926920e+00 2.56 -5.443017989e+00 -4.727262824e+00 -4.141534722e+00 2.58 -5.453402596e+00 -4.853157508e+00 -4.318901754e+00 2.60 -5.456335312e+00 -4.965355136e+00 -4.480001126e+00 2.62 -5.452507887e+00 -5.064727373e+00 -4.625757441e+00 2.64 -5.442558543e+00 -5.152095085e+00 -4.757049090e+00 2.66 -5.427075710e+00 -5.228231245e+00 -4.874710441e+00 2.68 -5.406601524e+00 -5.293863663e+00 -4.979533925e+00 2.70 -5.381635096e+00 -5.349677577e+00 -5.072272030e+00 2.72 -5.352635575e+00 -5.396318089e+00 -5.153639198e+00 2.74 -5.320025006e+00 -5.434392461e+00 -5.224313640e+00 2.76 -5.284191008e+00 -5.464472290e+00 -5.284939067e+00 2.78 -5.245489266e+00 -5.487095552e+00 -5.336126332e+00 2.80 -5.204245871e+00 -5.502768534e+00 -5.378455010e+00 2.82 -5.160759494e+00 -5.511967649e+00 -5.412474882e+00 2.84 -5.115303386e+00 -5.515153044e+00 -5.438725203e+00 2.86 -5.068125527e+00 -5.512808588e+00 -5.457793622e+00 2.88 -5.019449781e+00 -5.505399014e+00 -5.470250893e+00 2.90 -4.969496735e+00 -5.493355929e+00 -5.476628982e+00 2.92 -4.918451103e+00 -5.477079999e+00 -5.477423475e+00 2.94 -4.866483457e+00 -5.456942979e+00 -5.473095838e+00 2.96 -4.813750378e+00 -5.433289626e+00 -5.464075549e+00 2.98 -4.760393913e+00 -5.406439496e+00 -5.450762102e+00 3.00 -4.706542725e+00 -5.376688626e+00 -5.433526905e+00 3.02 -4.652313163e+00 -5.344311115e+00 -5.412715057e+00 3.04 -4.597810260e+00 -5.309560604e+00 -5.388647031e+00 3.06 -4.543128656e+00 -5.272671667e+00 -5.361620251e+00 3.08 -4.488353451e+00 -5.233861117e+00 -5.331910582e+00 3.10 -4.433561010e+00 -5.193329218e+00 -5.299773731e+00 3.12 -4.378819690e+00 -5.151260831e+00 -5.265446560e+00 3.14 -4.324190528e+00 -5.107826490e+00 -5.229148328e+00 3.16 -4.269727875e+00 -5.063183397e+00 -5.191081857e+00 3.18 -4.215479977e+00 -5.017476365e+00 -5.151434620e+00 3.20 -4.161489517e+00 -4.970838693e+00 -5.110379777e+00 3.22 -4.107794116e+00 -4.923392986e+00 -5.068077137e+00 3.24 -4.054426795e+00 -4.875251927e+00 -5.024674065e+00 3.26 -4.001416397e+00 -4.826518987e+00 -4.980306335e+00 3.28 -3.948787982e+00 -4.777289100e+00 -4.935098927e+00 3.30 -3.896563188e+00 -4.727649287e+00 -4.889166781e+00 3.32 -3.844760562e+00 -4.677679240e+00 -4.842615493e+00 3.34 -3.793395867e+00 -4.627451866e+00 -4.795541978e+00 3.36 -3.742482363e+00 -4.577033797e+00 -4.748035087e+00 3.38 -3.692031060e+00 -4.526485862e+00 -4.700176184e+00 3.40 -3.642050962e+00 -4.475863529e+00 -4.652039687e+00 3.42 -3.592549273e+00 -4.425217317e+00 -4.603693576e+00 3.44 -3.543531603e+00 -4.374593179e+00 -4.555199864e+00 3.46 -3.495002144e+00 -4.324032857e+00 -4.506615041e+00 3.48 -3.446963833e+00 -4.273574214e+00 -4.457988324e+00 3.50 -3.399418505e+00 -4.223251544e+00 -4.409313838e+00 3.52 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-3.568008609e+00 3.88 -2.587605814e+00 -3.320302278e+00 -3.524216863e+00 3.90 -2.549470195e+00 -3.276364625e+00 -3.480785433e+00 3.92 -2.511767410e+00 -3.232821690e+00 -3.437716788e+00 3.94 -2.474493854e+00 -3.189674874e+00 -3.395012783e+00 3.96 -2.437646011e+00 -3.146925186e+00 -3.352674724e+00 3.98 -2.401220459e+00 -3.104573294e+00 -3.310703430e+00 4.00 -2.365213871e+00 -3.062619556e+00 -3.269099288e+00 4.02 -2.328779200e+00 -3.021064061e+00 -3.227862307e+00 4.04 -2.275151119e+00 -2.979906658e+00 -3.186992161e+00 4.06 -1.965733232e+00 -2.939146989e+00 -3.146488235e+00 4.08 -1.543389166e+00 -2.898784512e+00 -3.106349662e+00 4.10 -1.522422888e+00 -2.858818525e+00 -3.066575358e+00 4.12 -1.500905769e+00 -2.819248192e+00 -3.027164055e+00 4.14 -1.479499533e+00 -2.780072557e+00 -2.988114326e+00 4.16 -1.458205569e+00 -2.741290564e+00 -2.949424618e+00 4.18 -1.437025448e+00 -2.702901071e+00 -2.911093266e+00 4.20 -1.415960902e+00 -2.664902867e+00 -2.873118521e+00 4.22 -1.395013801e+00 -2.627294683e+00 -2.835498567e+00 4.24 -1.374186144e+00 -2.590075198e+00 -2.798231532e+00 4.26 -1.353480036e+00 -2.552168189e+00 -2.761315511e+00 4.28 -1.332897682e+00 -2.491589796e+00 -2.724748574e+00 4.30 -1.312441365e+00 -2.345384464e+00 -2.688528777e+00 4.32 -1.292113444e+00 -2.083404339e+00 -2.652654172e+00 4.34 -1.271916337e+00 -1.981994790e+00 -2.617122819e+00 4.36 -1.251852513e+00 -1.953771782e+00 -2.581932788e+00 4.38 -1.231924483e+00 -1.925873493e+00 -2.547082169e+00 4.40 -1.209560678e+00 -1.898296450e+00 -2.512569075e+00 4.42 -1.137972665e+00 -1.871037252e+00 -2.478391649e+00 4.44 -8.840870926e-01 -1.844092570e+00 -2.444548064e+00 4.46 -4.373846381e-01 -1.817459144e+00 -2.411036528e+00 4.48 -2.409631128e-01 -1.791133790e+00 -2.377855285e+00 4.50 -2.356456054e-01 -1.765113393e+00 -2.345002617e+00 4.52 -2.304458048e-01 -1.739394910e+00 -2.312476848e+00 4.54 -2.253618276e-01 -1.713975371e+00 -2.280276337e+00 4.56 -2.203917951e-01 -1.688851873e+00 -2.248399487e+00 4.58 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-1.724487734e+00 4.94 -1.396694722e-01 -1.217115662e+00 -1.641392582e+00 4.96 -1.153086078e-01 -1.012754206e+00 -1.375263454e+00 4.98 -6.162530494e-02 -5.466922699e-01 -7.555412756e-01 5.00 -1.237724187e-22 -5.609026604e-22 -5.907501306e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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