# 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 = VZr3 # 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 1.793906485e+02 nan nan 1.06 1.703096094e+02 nan nan 1.08 1.616345802e+02 nan nan 1.10 1.533483050e+02 nan nan 1.12 1.454342576e+02 1.880896641e+02 nan 1.14 1.378766101e+02 1.792658566e+02 nan 1.16 1.306602018e+02 1.708107477e+02 1.657422459e+02 1.18 1.237705101e+02 1.627095194e+02 1.583944266e+02 1.20 1.171936230e+02 1.549479557e+02 1.513310936e+02 1.22 1.109162124e+02 1.475124169e+02 1.445419231e+02 1.24 1.049255091e+02 1.403898149e+02 1.380169559e+02 1.26 9.920927851e+01 1.335675901e+02 1.317465846e+02 1.28 9.375579764e+01 1.270336883e+02 1.257215410e+02 1.30 8.855383352e+01 1.207765398e+02 1.199328842e+02 1.32 8.359262202e+01 1.147850390e+02 1.143719888e+02 1.34 7.886184801e+01 1.090485247e+02 1.090305340e+02 1.36 7.435162632e+01 1.035567619e+02 1.039004927e+02 1.38 7.005248351e+01 9.829992366e+01 9.897412096e+01 1.40 6.595534054e+01 9.326857436e+01 9.424394850e+01 1.42 6.205149614e+01 8.845365357e+01 8.970276862e+01 1.44 5.833261101e+01 8.384646054e+01 8.534362915e+01 1.46 5.479069260e+01 7.943863941e+01 8.115982346e+01 1.48 5.141808067e+01 7.522216518e+01 7.714488192e+01 1.50 4.820743343e+01 7.118933014e+01 7.329256350e+01 1.52 4.515171429e+01 6.733273104e+01 6.959684788e+01 1.54 4.224417918e+01 6.364525669e+01 6.605192765e+01 1.56 3.947836445e+01 6.012007623e+01 6.265220093e+01 1.58 3.684807527e+01 5.675062780e+01 5.939226420e+01 1.60 3.434737452e+01 5.353060773e+01 5.626690534e+01 1.62 3.197057217e+01 5.045396022e+01 5.327109704e+01 1.64 2.971221512e+01 4.751486746e+01 5.039999029e+01 1.66 2.756707743e+01 4.470774010e+01 4.764890823e+01 1.68 2.553015105e+01 4.202720820e+01 4.501334015e+01 1.70 2.359663680e+01 3.946811253e+01 4.248893572e+01 1.72 2.176193593e+01 3.702549624e+01 4.007149942e+01 1.74 2.002164178e+01 3.469459686e+01 3.775698516e+01 1.76 1.837153206e+01 3.247083866e+01 3.554149109e+01 1.78 1.680756121e+01 3.034982529e+01 3.342125464e+01 1.80 1.532585326e+01 2.832733278e+01 3.139264761e+01 1.82 1.392269485e+01 2.639930275e+01 2.945217160e+01 1.84 1.259452865e+01 2.456183596e+01 2.759645343e+01 1.86 1.133794698e+01 2.281118610e+01 2.582224085e+01 1.88 1.014968568e+01 2.114375384e+01 2.412639832e+01 1.90 9.026618310e+00 1.955608107e+01 2.250590298e+01 1.92 7.965750515e+00 1.804484548e+01 2.095784074e+01 1.94 6.964214648e+00 1.660685523e+01 1.947940249e+01 1.96 6.019264607e+00 1.523904393e+01 1.806788046e+01 1.98 5.128270890e+00 1.393846577e+01 1.672066475e+01 2.00 4.288715836e+00 1.270229087e+01 1.543523985e+01 2.02 3.498189073e+00 1.152780078e+01 1.420918144e+01 2.04 2.754383141e+00 1.041238422e+01 1.304015317e+01 2.06 2.055089300e+00 9.353532871e+00 1.192590363e+01 2.08 1.398193493e+00 8.348837503e+00 1.086426337e+01 2.10 7.816724924e-01 7.395984087e+00 9.853142078e+00 2.12 2.035901824e-01 6.492750164e+00 8.890525811e+00 2.14 -3.379059978e-01 5.637001309e+00 7.974474323e+00 2.16 -8.445884728e-01 4.826687754e+00 7.103118507e+00 2.18 -1.318152809e+00 4.059841130e+00 6.274657911e+00 2.20 -1.760220864e+00 3.334571341e+00 5.487358338e+00 2.22 -2.172343807e+00 2.649063554e+00 4.739549530e+00 2.24 -2.556005024e+00 2.001575311e+00 4.029622932e+00 2.26 -2.912622895e+00 1.390433749e+00 3.356029531e+00 2.28 -3.243553474e+00 8.140329261e-01 2.717277769e+00 2.30 -3.550093050e+00 2.708312520e-01 2.111931525e+00 2.32 -3.833480613e+00 -2.406509829e-01 1.538608172e+00 2.34 -4.094900217e+00 -7.218339869e-01 9.959766901e-01 2.36 -4.335483250e+00 -1.174080750e+00 4.827558565e-01 2.38 -4.556310613e+00 -1.598699245e+00 -2.287514261e-03 2.40 -4.758414812e+00 -1.996944542e+00 -4.603402633e-01 2.42 -4.942781966e+00 -2.370020843e+00 -8.925445247e-01 2.44 -5.110353733e+00 -2.719083438e+00 -1.299999306e+00 2.46 -5.262029161e+00 -3.045240590e+00 -1.683762018e+00 2.48 -5.398666466e+00 -3.349555342e+00 -2.044849947e+00 2.50 -5.521084734e+00 -3.633047266e+00 -2.384241678e+00 2.52 -5.630065557e+00 -3.896694131e+00 -2.702878477e+00 2.54 -5.726354607e+00 -4.141433525e+00 -3.001665612e+00 2.56 -5.810663141e+00 -4.368164399e+00 -3.281473643e+00 2.58 -5.883669448e+00 -4.577748566e+00 -3.543139656e+00 2.60 -5.946020238e+00 -4.771012134e+00 -3.787468463e+00 2.62 -5.998331976e+00 -4.948746887e+00 -4.015233757e+00 2.64 -6.041192160e+00 -5.111711622e+00 -4.227179227e+00 2.66 -6.075160548e+00 -5.260633421e+00 -4.424019639e+00 2.68 -6.100770337e+00 -5.396208886e+00 -4.606441870e+00 2.70 -6.118529293e+00 -5.519105326e+00 -4.775105920e+00 2.72 -6.128920835e+00 -5.629961894e+00 -4.930645878e+00 2.74 -6.132405076e+00 -5.729390683e+00 -5.073670859e+00 2.76 -6.129419823e+00 -5.817977788e+00 -5.204765910e+00 2.78 -6.120381533e+00 -5.896284314e+00 -5.324492881e+00 2.80 -6.105686231e+00 -5.964847362e+00 -5.433391267e+00 2.82 -6.085710395e+00 -6.024180961e+00 -5.531979027e+00 2.84 -6.060811798e+00 -6.074776981e+00 -5.620753361e+00 2.86 -6.031330322e+00 -6.117105998e+00 -5.700191475e+00 2.88 -5.997588734e+00 -6.151618135e+00 -5.770751311e+00 2.90 -5.959893430e+00 -6.178743870e+00 -5.832872250e+00 2.92 -5.918535157e+00 -6.198894805e+00 -5.886975796e+00 2.94 -5.873789691e+00 -6.212464423e+00 -5.933466236e+00 2.96 -5.825918202e+00 -6.219828798e+00 -5.972731270e+00 2.98 -5.775148011e+00 -6.221347287e+00 -6.005142627e+00 3.00 -5.721693855e+00 -6.217363199e+00 -6.031056655e+00 3.02 -5.665885198e+00 -6.208204434e+00 -6.050814891e+00 3.04 -5.607865563e+00 -6.194184091e+00 -6.064744612e+00 3.06 -5.547833831e+00 -6.175601073e+00 -6.073159364e+00 3.08 -5.485977987e+00 -6.152740644e+00 -6.076359477e+00 3.10 -5.422475602e+00 -6.125874985e+00 -6.074632558e+00 3.12 -5.357494308e+00 -6.095263718e+00 -6.068253966e+00 3.14 -5.291192241e+00 -6.061154412e+00 -6.057487272e+00 3.16 -5.223718474e+00 -6.023783075e+00 -6.042584706e+00 3.18 -5.155213425e+00 -5.983374617e+00 -6.023787580e+00 3.20 -5.085809252e+00 -5.940143304e+00 -6.001326701e+00 3.22 -5.015630232e+00 -5.894293195e+00 -5.975422772e+00 3.24 -4.944793118e+00 -5.846018553e+00 -5.946286771e+00 3.26 -4.873407486e+00 -5.795504251e+00 -5.914120325e+00 3.28 -4.801576066e+00 -5.742926153e+00 -5.879116062e+00 3.30 -4.729395058e+00 -5.688451490e+00 -5.841457958e+00 3.32 -4.656954430e+00 -5.632239215e+00 -5.801321666e+00 3.34 -4.584338216e+00 -5.574440343e+00 -5.758874837e+00 3.36 -4.511624781e+00 -5.515198283e+00 -5.714277425e+00 3.38 -4.438887096e+00 -5.454649155e+00 -5.667681986e+00 3.40 -4.366192981e+00 -5.392922093e+00 -5.619233963e+00 3.42 -4.293523266e+00 -5.330139539e+00 -5.569071960e+00 3.44 -4.218453232e+00 -5.266417522e+00 -5.517328010e+00 3.46 -4.137802001e+00 -5.201865931e+00 -5.464127825e+00 3.48 -4.065675700e+00 -5.136588774e+00 -5.409591048e+00 3.50 -3.994614552e+00 -5.070684423e+00 -5.353831488e+00 3.52 -3.923882179e+00 -5.004245860e+00 -5.296957344e+00 3.54 -3.853517704e+00 -4.937360904e+00 -5.239071432e+00 3.56 -3.783556710e+00 -4.870112431e+00 -5.180271391e+00 3.58 -3.714031407e+00 -4.802578588e+00 -5.120649888e+00 3.60 -3.644970792e+00 -4.734832996e+00 -5.060294814e+00 3.62 -3.576400802e+00 -4.666938997e+00 -4.999289473e+00 3.64 -3.508344456e+00 -4.597748637e+00 -4.937712764e+00 3.66 -3.440821997e+00 -4.521918712e+00 -4.875639353e+00 3.68 -3.373851023e+00 -4.447965292e+00 -4.813139844e+00 3.70 -3.307446612e+00 -4.380821746e+00 -4.750280938e+00 3.72 -3.241621443e+00 -4.313792564e+00 -4.687125589e+00 3.74 -3.176385913e+00 -4.246926001e+00 -4.623733155e+00 3.76 -3.111748245e+00 -4.180267105e+00 -4.560159538e+00 3.78 -3.047714593e+00 -4.113857854e+00 -4.496457324e+00 3.80 -2.984289148e+00 -4.047737296e+00 -4.432675919e+00 3.82 -2.921474229e+00 -3.981941673e+00 -4.368861667e+00 3.84 -2.859270382e+00 -3.916504552e+00 -4.305057981e+00 3.86 -2.797676468e+00 -3.851456939e+00 -4.241305459e+00 3.88 -2.736689754e+00 -3.786827397e+00 -4.177641991e+00 3.90 -2.676305997e+00 -3.722642153e+00 -4.114102876e+00 3.92 -2.616519531e+00 -3.658925205e+00 -4.050720918e+00 3.94 -2.557323350e+00 -3.595698420e+00 -3.987526531e+00 3.96 -2.498709188e+00 -3.532981633e+00 -3.924547834e+00 3.98 -2.440667609e+00 -3.470792736e+00 -3.861810740e+00 4.00 -2.383188087e+00 -3.409147770e+00 -3.799339049e+00 4.02 -2.326259090e+00 -3.348061005e+00 -3.737154529e+00 4.04 -2.269868176e+00 -3.287545022e+00 -3.675276998e+00 4.06 -2.214002076e+00 -3.227610791e+00 -3.613724407e+00 4.08 -2.158646794e+00 -3.168267747e+00 -3.552512907e+00 4.10 -2.103787708e+00 -3.109523852e+00 -3.491656930e+00 4.12 -2.049409675e+00 -3.051385674e+00 -3.431169252e+00 4.14 -1.995497143e+00 -2.993858441e+00 -3.371061064e+00 4.16 -1.942034277e+00 -2.936946111e+00 -3.311342036e+00 4.18 -1.889005085e+00 -2.880651425e+00 -3.252016905e+00 4.20 -1.836393563e+00 -2.824975969e+00 -3.192620711e+00 4.22 -1.784183841e+00 -2.769920223e+00 -3.130995641e+00 4.24 -1.732360354e+00 -2.715483619e+00 -3.067629241e+00 4.26 -1.680908013e+00 -2.661664587e+00 -3.010138676e+00 4.28 -1.629812396e+00 -2.608460607e+00 -2.953233103e+00 4.30 -1.579059958e+00 -2.555868252e+00 -2.896733178e+00 4.32 -1.528638241e+00 -2.503883238e+00 -2.840639016e+00 4.34 -1.478536116e+00 -2.452500468e+00 -2.784949708e+00 4.36 -1.428744022e+00 -2.401714073e+00 -2.729663376e+00 4.38 -1.379254232e+00 -2.351517456e+00 -2.674777227e+00 4.40 -1.330061116e+00 -2.301903337e+00 -2.620287609e+00 4.42 -1.281161429e+00 -2.252863794e+00 -2.566190065e+00 4.44 -1.232554587e+00 -2.204390305e+00 -2.512479395e+00 4.46 -1.184242957e+00 -2.156473791e+00 -2.459149709e+00 4.48 -1.136232142e+00 -2.109104663e+00 -2.406194497e+00 4.50 -1.088531246e+00 -2.062272865e+00 -2.353606686e+00 4.52 -1.041153141e+00 -2.015967921e+00 -2.301378716e+00 4.54 -9.941146878e-01 -1.970178985e+00 -2.249502605e+00 4.56 -9.474369439e-01 -1.924894892e+00 -2.197970030e+00 4.58 -9.011453132e-01 -1.880104213e+00 -2.146772408e+00 4.60 -8.552696501e-01 -1.835795314e+00 -2.095900980e+00 4.62 -8.098442978e-01 -1.791956416e+00 -2.045346908e+00 4.64 -7.649080514e-01 -1.748575664e+00 -1.995101369e+00 4.66 -7.205040390e-01 -1.705641197e+00 -1.945155667e+00 4.68 -6.766795080e-01 -1.663141226e+00 -1.895501342e+00 4.70 -6.334855129e-01 -1.621064118e+00 -1.846130292e+00 4.72 -5.909764978e-01 -1.579398485e+00 -1.797034906e+00 4.74 -5.492097727e-01 -1.538133279e+00 -1.748208194e+00 4.76 -5.082448842e-01 -1.497257901e+00 -1.699643938e+00 4.78 -4.681428868e-01 -1.456762305e+00 -1.651336843e+00 4.80 -4.289655229e-01 -1.416637123e+00 -1.603282698e+00 4.82 -3.907722531e-01 -1.376873789e+00 -1.555478539e+00 4.84 -3.433126065e-01 -1.337464671e+00 -1.507922827e+00 4.86 -2.109785353e-01 -1.298403208e+00 -1.460615623e+00 4.88 -1.516207844e-01 -1.259684062e+00 -1.413558766e+00 4.90 -2.344754554e-01 -1.221303259e+00 -1.366756052e+00 4.92 -2.246568797e-01 -1.183258343e+00 -1.320213414e+00 4.94 -2.150949478e-01 -1.145548530e+00 -1.273939091e+00 4.96 -2.057845734e-01 -1.108174852e+00 -1.227943796e+00 4.98 -1.967207257e-01 -1.071140308e+00 -1.182240860e+00 5.00 -1.878984311e-01 -1.034449991e+00 -1.136846368e+00 5.02 -1.793127743e-01 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