# 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 = NbTa3 # 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 3.146923802e+02 nan nan 1.06 2.973300690e+02 nan nan 1.08 2.808235021e+02 nan nan 1.10 2.651329682e+02 nan nan 1.12 2.502205329e+02 3.248638790e+02 nan 1.14 2.360499612e+02 3.084019640e+02 nan 1.16 2.225866434e+02 2.926859800e+02 3.046427074e+02 1.18 2.097975233e+02 2.776840908e+02 2.897238536e+02 1.20 1.976510307e+02 2.633657711e+02 2.754558074e+02 1.22 1.861170163e+02 2.497017536e+02 2.618118724e+02 1.24 1.751666887e+02 2.366639785e+02 2.487664081e+02 1.26 1.647725554e+02 2.242255444e+02 2.362947893e+02 1.28 1.549083655e+02 2.123606624e+02 2.243733669e+02 1.30 1.455490549e+02 2.010446102e+02 2.129794297e+02 1.32 1.366706944e+02 1.902536898e+02 2.020911684e+02 1.34 1.282504395e+02 1.799651860e+02 1.916876405e+02 1.36 1.202664827e+02 1.701573261e+02 1.817487366e+02 1.38 1.126980077e+02 1.608092427e+02 1.722551480e+02 1.40 1.055251453e+02 1.519009361e+02 1.631883358e+02 1.42 9.872893229e+01 1.434132400e+02 1.545305009e+02 1.44 9.229127060e+01 1.353277868e+02 1.462645550e+02 1.46 8.619488946e+01 1.276269762e+02 1.383740933e+02 1.48 8.042330859e+01 1.202939432e+02 1.308433675e+02 1.50 7.496080314e+01 1.133125288e+02 1.236572607e+02 1.52 6.979237018e+01 1.066672508e+02 1.168012622e+02 1.54 6.490369661e+01 1.003432768e+02 1.102614443e+02 1.56 6.028112845e+01 9.432639735e+01 1.040244393e+02 1.58 5.591164155e+01 8.860300057e+01 9.807741789e+01 1.60 5.178281348e+01 8.316004800e+01 9.240806764e+01 1.62 4.788279669e+01 7.798505101e+01 8.700457322e+01 1.64 4.420029284e+01 7.306604840e+01 8.185559672e+01 1.66 4.072452827e+01 6.839158483e+01 7.695025900e+01 1.68 3.744523049e+01 6.395069013e+01 7.227812168e+01 1.70 3.435260574e+01 5.973285936e+01 6.782916988e+01 1.72 3.143731752e+01 5.572803384e+01 6.359379553e+01 1.74 2.869046606e+01 5.192658275e+01 5.956278146e+01 1.76 2.610356868e+01 4.831928560e+01 5.572728594e+01 1.78 2.366854104e+01 4.489731535e+01 5.207882800e+01 1.80 2.137767916e+01 4.165222222e+01 4.860927310e+01 1.82 1.922364229e+01 3.857591815e+01 4.531081958e+01 1.84 1.719943649e+01 3.566066191e+01 4.217598546e+01 1.86 1.529839896e+01 3.289904472e+01 3.919759582e+01 1.88 1.351418301e+01 3.028397661e+01 3.636877068e+01 1.90 1.184074377e+01 2.780867315e+01 3.368291330e+01 1.92 1.027232447e+01 2.546664285e+01 3.113369900e+01 1.94 8.803443329e+00 2.325167501e+01 2.871506434e+01 1.96 7.428881059e+00 2.115782806e+01 2.642119677e+01 1.98 6.143668881e+00 1.917941839e+01 2.424652465e+01 2.00 4.943077096e+00 1.731100962e+01 2.218570769e+01 2.02 3.822604153e+00 1.554740232e+01 2.023362773e+01 2.04 2.777966199e+00 1.388362412e+01 1.838537987e+01 2.06 1.805087103e+00 1.231492024e+01 1.663626401e+01 2.08 9.000889060e-01 1.083674440e+01 1.498177662e+01 2.10 5.928271209e-02 9.444750109e+00 1.341760292e+01 2.12 -7.208400258e-01 8.134782273e+00 1.193960930e+01 2.14 -1.443615829e+00 6.902869197e+00 1.054383608e+01 2.16 -2.112217146e+00 5.745214866e+00 9.226490509e+00 2.18 -2.729659950e+00 4.658191568e+00 7.983940095e+00 2.20 -3.298810996e+00 3.638332803e+00 6.812706126e+00 2.22 -3.822394757e+00 2.682326488e+00 5.709457496e+00 2.24 -4.303000047e+00 1.787008441e+00 4.671004751e+00 2.26 -4.743086348e+00 9.493561223e-01 3.694294369e+00 2.28 -5.144989854e+00 1.664826451e-01 2.776403267e+00 2.30 -5.510929242e+00 -5.643689822e-01 1.914533519e+00 2.32 -5.843011186e+00 -1.245831368e+00 1.106007287e+00 2.34 -6.143235622e+00 -1.880418031e+00 3.482619432e-01 2.36 -6.413500773e+00 -2.470528467e+00 -3.611546105e-01 2.38 -6.655607950e+00 -3.018453019e+00 -1.024588444e+00 2.40 -6.871266141e+00 -3.526377540e+00 -1.644283919e+00 2.42 -7.062096378e+00 -3.996387862e+00 -2.222387843e+00 2.44 -7.229635926e+00 -4.430474086e+00 -2.760953461e+00 2.46 -7.375342261e+00 -4.830534696e+00 -3.261944281e+00 2.48 -7.500596888e+00 -5.198380495e+00 -3.727237760e+00 2.50 -7.606708968e+00 -5.535738388e+00 -4.158628841e+00 2.52 -7.694918791e+00 -5.844255002e+00 -4.557833344e+00 2.54 -7.766401087e+00 -6.125500159e+00 -4.926491233e+00 2.56 -7.822268183e+00 -6.380970203e+00 -5.266169746e+00 2.58 -7.863573022e+00 -6.612091191e+00 -5.578366405e+00 2.60 -7.891312038e+00 -6.820221952e+00 -5.864511906e+00 2.62 -7.906427901e+00 -7.006657015e+00 -6.125972892e+00 2.64 -7.909812137e+00 -7.172629416e+00 -6.364054622e+00 2.66 -7.902307627e+00 -7.319313393e+00 -6.580003525e+00 2.68 -7.884710991e+00 -7.447826964e+00 -6.775009659e+00 2.70 -7.857774860e+00 -7.559234394e+00 -6.950209073e+00 2.72 -7.822210045e+00 -7.654548567e+00 -7.106686066e+00 2.74 -7.778687604e+00 -7.734733253e+00 -7.245475369e+00 2.76 -7.727840818e+00 -7.800705279e+00 -7.367564224e+00 2.78 -7.670267066e+00 -7.853336613e+00 -7.473894397e+00 2.80 -7.606529622e+00 -7.893456359e+00 -7.565364097e+00 2.82 -7.537159360e+00 -7.921852664e+00 -7.642829821e+00 2.84 -7.462656390e+00 -7.939274550e+00 -7.707108132e+00 2.86 -7.383491603e+00 -7.946433665e+00 -7.758977356e+00 2.88 -7.300108158e+00 -7.944005962e+00 -7.799179216e+00 2.90 -7.212922888e+00 -7.932633304e+00 -7.828420400e+00 2.92 -7.122327649e+00 -7.912925004e+00 -7.847374061e+00 2.94 -7.028690594e+00 -7.885459302e+00 -7.856681267e+00 2.96 -6.932357385e+00 -7.850784766e+00 -7.856952378e+00 2.98 -6.833651456e+00 -7.809421652e+00 -7.848768378e+00 3.00 -6.732876004e+00 -7.761863192e+00 -7.832682150e+00 3.02 -6.630320935e+00 -7.708576832e+00 -7.809219697e+00 3.04 -6.526250068e+00 -7.650005416e+00 -7.778881317e+00 3.06 -6.420913053e+00 -7.586568321e+00 -7.742142724e+00 3.08 -6.314543255e+00 -7.518662540e+00 -7.699456134e+00 3.10 -6.207358621e+00 -7.446663721e+00 -7.651251294e+00 3.12 -6.099562508e+00 -7.370927159e+00 -7.597936475e+00 3.14 -5.991344461e+00 -7.291788749e+00 -7.539899429e+00 3.16 -5.882880967e+00 -7.209565890e+00 -7.477508298e+00 3.18 -5.774336163e+00 -7.124558361e+00 -7.411112486e+00 3.20 -5.665862512e+00 -7.037049146e+00 -7.341043508e+00 3.22 -5.557601446e+00 -6.947305235e+00 -7.267615782e+00 3.24 -5.449683979e+00 -6.855578383e+00 -7.191127412e+00 3.26 -5.342231288e+00 -6.762105835e+00 -7.111860917e+00 3.28 -5.235355254e+00 -6.667111025e+00 -7.030083948e+00 3.30 -5.129156703e+00 -6.570804238e+00 -6.946049960e+00 3.32 -5.023722145e+00 -6.473383249e+00 -6.859998867e+00 3.34 -4.919158838e+00 -6.375033928e+00 -6.772157664e+00 3.36 -4.815541455e+00 -6.275930821e+00 -6.682741024e+00 3.38 -4.712938435e+00 -6.176237705e+00 -6.591951868e+00 3.40 -4.611416143e+00 -6.076108120e+00 -6.499981918e+00 3.42 -4.510973115e+00 -5.975685873e+00 -6.407012218e+00 3.44 -4.409778307e+00 -5.875105524e+00 -6.313213636e+00 3.46 -4.305351493e+00 -5.774492846e+00 -6.218747347e+00 3.48 -4.208477251e+00 -5.673965271e+00 -6.123765292e+00 3.50 -4.113514356e+00 -5.573632305e+00 -6.028410620e+00 3.52 -4.019901293e+00 -5.473595938e+00 -5.932818110e+00 3.54 -3.927669105e+00 -5.373951022e+00 -5.837114572e+00 3.56 -3.836844939e+00 -5.274785642e+00 -5.741419233e+00 3.58 -3.747452304e+00 -5.176181464e+00 -5.645844110e+00 3.60 -3.659511303e+00 -5.078214070e+00 -5.550494358e+00 3.62 -3.573038868e+00 -4.980950841e+00 -5.455468610e+00 3.64 -3.488048971e+00 -4.883955021e+00 -5.360859296e+00 3.66 -3.404552830e+00 -4.785020919e+00 -5.266752952e+00 3.68 -3.322559103e+00 -4.687686171e+00 -5.173230515e+00 3.70 -3.242074070e+00 -4.594088769e+00 -5.080367597e+00 3.72 -3.163101807e+00 -4.501462642e+00 -4.988234760e+00 3.74 -3.085644350e+00 -4.409849116e+00 -4.896897759e+00 3.76 -3.009701851e+00 -4.319285611e+00 -4.806417795e+00 3.78 -2.935272724e+00 -4.229805856e+00 -4.716851735e+00 3.80 -2.862353781e+00 -4.141440099e+00 -4.628252333e+00 3.82 -2.790940370e+00 -4.054215300e+00 -4.540668440e+00 3.84 -2.721026490e+00 -3.968155323e+00 -4.454145191e+00 3.86 -2.652604913e+00 -3.883281112e+00 -4.368724197e+00 3.88 -2.585667293e+00 -3.799610861e+00 -4.284443714e+00 3.90 -2.520204266e+00 -3.717160179e+00 -4.201338805e+00 3.92 -2.456205552e+00 -3.635942241e+00 -4.119441494e+00 3.94 -2.393660040e+00 -3.555967935e+00 -4.038780904e+00 3.96 -2.332555880e+00 -3.477246005e+00 -3.959383391e+00 3.98 -2.272880555e+00 -3.399783179e+00 -3.881272657e+00 4.00 -2.214620962e+00 -3.323584300e+00 -3.804469865e+00 4.02 -2.157763476e+00 -3.248652441e+00 -3.728993731e+00 4.04 -2.102294017e+00 -3.174989024e+00 -3.654860610e+00 4.06 -2.048198105e+00 -3.102593924e+00 -3.582084566e+00 4.08 -1.995460914e+00 -3.031465575e+00 -3.510677438e+00 4.10 -1.944067323e+00 -2.961601066e+00 -3.440648879e+00 4.12 -1.894001953e+00 -2.892996236e+00 -3.372006394e+00 4.14 -1.845249209e+00 -2.825645757e+00 -3.304755357e+00 4.16 -1.797793307e+00 -2.759543225e+00 -3.238899012e+00 4.18 -1.751618302e+00 -2.694681232e+00 -3.174425450e+00 4.20 -1.706708106e+00 -2.631051444e+00 -3.109498192e+00 4.22 -1.663046497e+00 -2.568644675e+00 -3.035195495e+00 4.24 -1.620617129e+00 -2.507450949e+00 -2.952435695e+00 4.26 -1.579403519e+00 -2.447459566e+00 -2.892820116e+00 4.28 -1.539389042e+00 -2.388659165e+00 -2.835300262e+00 4.30 -1.500556900e+00 -2.331037776e+00 -2.779123062e+00 4.32 -1.462890093e+00 -2.274582880e+00 -2.724277804e+00 4.34 -1.426371362e+00 -2.219281454e+00 -2.670751392e+00 4.36 -1.390983133e+00 -2.165120024e+00 -2.618528200e+00 4.38 -1.356707435e+00 -2.112084707e+00 -2.567589918e+00 4.40 -1.323525800e+00 -2.060161256e+00 -2.517915375e+00 4.42 -1.291419146e+00 -2.009335102e+00 -2.469480350e+00 4.44 -1.260367636e+00 -1.959591387e+00 -2.422257388e+00 4.46 -1.230350515e+00 -1.910915006e+00 -2.376215608e+00 4.48 -1.201345915e+00 -1.863290637e+00 -2.331320523e+00 4.50 -1.173330639e+00 -1.816702774e+00 -2.287533885e+00 4.52 -1.146279915e+00 -1.771135757e+00 -2.244813562e+00 4.54 -1.120167128e+00 -1.726573802e+00 -2.203113468e+00 4.56 -1.094963521e+00 -1.683001022e+00 -2.162383566e+00 4.58 -1.070637884e+00 -1.640401458e+00 -2.122569962e+00 4.60 -1.047156237e+00 -1.598759100e+00 -2.083615112e+00 4.62 -1.024481515e+00 -1.558057905e+00 -2.045458168e+00 4.64 -1.002573274e+00 -1.518281825e+00 -2.008035482e+00 4.66 -9.813874516e-01 -1.479414818e+00 -1.971281285e+00 4.68 -9.608762053e-01 -1.441440872e+00 -1.935128549e+00 4.70 -9.409878653e-01 -1.404344016e+00 -1.899510033e+00 4.72 -9.216670495e-01 -1.368108340e+00 -1.864359505e+00 4.74 -9.028549835e-01 -1.332718008e+00 -1.829613106e+00 4.76 -8.844900685e-01 -1.298157269e+00 -1.795210814e+00 4.78 -8.665087374e-01 -1.264410471e+00 -1.761097944e+00 4.80 -8.488466177e-01 -1.231462073e+00 -1.727226615e+00 4.82 -8.314405738e-01 -1.199296655e+00 -1.693557080e+00 4.84 -8.166661173e-01 -1.167898926e+00 -1.660058840e+00 4.86 -8.000149702e-01 -1.137253735e+00 -1.626711449e+00 4.88 -4.368887073e-01 -1.107346077e+00 -1.593504932e+00 4.90 -2.961901182e-01 -1.078161103e+00 -1.560439768e+00 4.92 -2.872775273e-01 -1.049684124e+00 -1.527526418e+00 4.94 -2.786176341e-01 -1.021900620e+00 -1.494784406e+00 4.96 -2.702038860e-01 -9.947962409e-01 -1.462241015e+00 4.98 -2.620298745e-01 -9.683568171e-01 -1.429929672e+00 5.00 -2.540893330e-01 -9.425683596e-01 -1.397888130e+00 5.02 -2.463761354e-01 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