# 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 = NbZr # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 1.463745188e+02 1.463745188e+02 nan nan 0.90 nan nan nan nan 1.372013488e+02 1.372013488e+02 nan nan 0.92 nan nan nan nan 1.285642833e+02 1.285642833e+02 nan nan 0.94 nan nan nan nan 1.204324443e+02 1.204324443e+02 nan nan 0.96 nan nan nan nan 1.127767016e+02 1.127767016e+02 nan nan 0.98 nan nan nan nan 1.055695773e+02 1.055695773e+02 nan nan 1.00 nan nan nan nan 9.878515483e+01 9.878515483e+01 nan nan 1.02 nan nan nan nan 9.239899357e+01 9.239899357e+01 nan nan 1.04 1.855108116e+02 1.855108116e+02 nan nan 8.638804686e+01 8.638804686e+01 nan nan 1.06 1.754099630e+02 1.754099630e+02 nan nan 8.073058515e+01 8.073058515e+01 nan nan 1.08 1.658104720e+02 1.658104720e+02 nan nan 7.540612277e+01 7.540612277e+01 nan nan 1.10 1.566881342e+02 1.566881342e+02 nan nan 7.039534878e+01 7.039534878e+01 nan nan 1.12 1.480199006e+02 1.480199006e+02 1.900115817e+02 1.900115817e+02 6.568006136e+01 6.568006136e+01 nan nan 1.14 1.397838233e+02 1.397838233e+02 1.811421511e+02 1.811421511e+02 6.124310578e+01 6.124310578e+01 1.817745410e+02 1.817745410e+02 1.16 1.319590034e+02 1.319590034e+02 1.726392611e+02 1.726392611e+02 5.706831566e+01 5.706831566e+01 1.735341821e+02 1.735341821e+02 1.18 1.245255418e+02 1.245255418e+02 1.644884375e+02 1.644884375e+02 5.314045736e+01 5.314045736e+01 1.656225351e+02 1.656225351e+02 1.20 1.174644914e+02 1.174644914e+02 1.566757743e+02 1.566757743e+02 4.944517741e+01 4.944517741e+01 1.580271578e+02 1.580271578e+02 1.22 1.107578126e+02 1.107578126e+02 1.491879111e+02 1.491879111e+02 4.596895273e+01 4.596895273e+01 1.507360727e+02 1.507360727e+02 1.24 1.043883302e+02 1.043883302e+02 1.420120115e+02 1.420120115e+02 4.269904362e+01 4.269904362e+01 1.437377496e+02 1.437377496e+02 1.26 9.833969230e+01 9.833969230e+01 1.351357416e+02 1.351357416e+02 3.962344922e+01 3.962344922e+01 1.370210886e+02 1.370210886e+02 1.28 9.259633122e+01 9.259633122e+01 1.285472505e+02 1.285472505e+02 3.673086547e+01 3.673086547e+01 1.305754041e+02 1.305754041e+02 1.30 8.714342649e+01 8.714342649e+01 1.222351507e+02 1.222351507e+02 3.401064535e+01 3.401064535e+01 1.243904085e+02 1.243904085e+02 1.32 8.196686916e+01 8.196686916e+01 1.161884998e+02 1.161884998e+02 3.145276129e+01 3.145276129e+01 1.184561978e+02 1.184561978e+02 1.34 7.705322795e+01 7.705322795e+01 1.103967828e+02 1.103967828e+02 2.904776970e+01 2.904776970e+01 1.127632370e+02 1.127632370e+02 1.36 7.238971706e+01 7.238971706e+01 1.048498952e+02 1.048498952e+02 2.678677738e+01 2.678677738e+01 1.073023459e+02 1.073023459e+02 1.38 6.796416533e+01 6.796416533e+01 9.953812668e+01 9.953812668e+01 2.466140989e+01 2.466140989e+01 1.020646863e+02 1.020646863e+02 1.40 6.376498698e+01 6.376498698e+01 9.445214546e+01 9.445214546e+01 2.266378162e+01 2.266378162e+01 9.704174863e+01 9.704174863e+01 1.42 5.978115362e+01 5.978115362e+01 8.958298346e+01 8.958298346e+01 2.078646752e+01 2.078646752e+01 9.222534008e+01 9.222534008e+01 1.44 5.600216767e+01 5.600216767e+01 8.492202190e+01 8.492202190e+01 1.902247649e+01 1.902247649e+01 8.760757246e+01 8.760757246e+01 1.46 5.241803695e+01 5.241803695e+01 8.046097753e+01 8.046097753e+01 1.736522617e+01 1.736522617e+01 8.318085093e+01 8.318085093e+01 1.48 4.901925049e+01 4.901925049e+01 7.619188948e+01 7.619188948e+01 1.580851923e+01 1.580851923e+01 7.893786300e+01 7.893786300e+01 1.50 4.579675554e+01 4.579675554e+01 7.210710654e+01 7.210710654e+01 1.434652092e+01 1.434652092e+01 7.487156802e+01 7.487156802e+01 1.52 4.274193557e+01 4.274193557e+01 6.819927506e+01 6.819927506e+01 1.297373802e+01 1.297373802e+01 7.097518705e+01 7.097518705e+01 1.54 3.984658941e+01 3.984658941e+01 6.446132727e+01 6.446132727e+01 1.168499882e+01 1.168499882e+01 6.724219311e+01 6.724219311e+01 1.56 3.710291126e+01 3.710291126e+01 6.088647008e+01 6.088647008e+01 1.047543440e+01 1.047543440e+01 6.366630182e+01 6.366630182e+01 1.58 3.450347177e+01 3.450347177e+01 5.746817438e+01 5.746817438e+01 9.340460859e+00 9.340460859e+00 6.024146236e+01 6.024146236e+01 1.60 3.204119996e+01 3.204119996e+01 5.420016470e+01 5.420016470e+01 8.275762658e+00 8.275762658e+00 5.696184886e+01 5.696184886e+01 1.62 2.970936595e+01 2.970936595e+01 5.107640933e+01 5.107640933e+01 7.277276862e+00 7.277276862e+00 5.382185199e+01 5.382185199e+01 1.64 2.750156465e+01 2.750156465e+01 4.809111083e+01 4.809111083e+01 6.341178310e+00 6.341178310e+00 5.081607100e+01 5.081607100e+01 1.66 2.541170006e+01 2.541170006e+01 4.523869694e+01 4.523869694e+01 5.463865650e+00 5.463865650e+00 4.793930595e+01 4.793930595e+01 1.68 2.343397044e+01 2.343397044e+01 4.251381176e+01 4.251381176e+01 4.641948178e+00 4.641948178e+00 4.518655033e+01 4.518655033e+01 1.70 2.156285414e+01 2.156285414e+01 3.991130744e+01 3.991130744e+01 3.872233440e+00 3.872233440e+00 4.255298387e+01 4.255298387e+01 1.72 1.979309612e+01 1.979309612e+01 3.742623602e+01 3.742623602e+01 3.151715571e+00 3.151715571e+00 4.003396571e+01 4.003396571e+01 1.74 1.811969509e+01 1.811969509e+01 3.505384176e+01 3.505384176e+01 2.477564298e+00 2.477564298e+00 3.762502772e+01 3.762502772e+01 1.76 1.653789132e+01 1.653789132e+01 3.278955365e+01 3.278955365e+01 1.847114608e+00 1.847114608e+00 3.532186819e+01 3.532186819e+01 1.78 1.504315496e+01 1.504315496e+01 3.062897830e+01 3.062897830e+01 1.257857010e+00 1.257857010e+00 3.312034569e+01 3.312034569e+01 1.80 1.363117497e+01 1.363117497e+01 2.856789305e+01 2.856789305e+01 7.074283747e-01 7.074283747e-01 3.101647312e+01 3.101647312e+01 1.82 1.229784859e+01 1.229784859e+01 2.660223939e+01 2.660223939e+01 1.936033231e-01 1.936033231e-01 2.900641210e+01 2.900641210e+01 1.84 1.103927127e+01 1.103927127e+01 2.472811662e+01 2.472811662e+01 -2.857138828e-01 -2.857138828e-01 2.708646744e+01 2.708646744e+01 1.86 9.851727109e+00 9.851727109e+00 2.294177578e+01 2.294177578e+01 -7.324969625e-01 -7.324969625e-01 2.525308191e+01 2.525308191e+01 1.88 8.731679787e+00 8.731679787e+00 2.123961381e+01 2.123961381e+01 -1.148604786e+00 -1.148604786e+00 2.350283117e+01 2.350283117e+01 1.90 7.675763866e+00 7.675763866e+00 1.961816790e+01 1.961816790e+01 -1.535788114e+00 -1.535788114e+00 2.183241890e+01 2.183241890e+01 1.92 6.680776558e+00 6.680776558e+00 1.807411015e+01 1.807411015e+01 -1.895695935e+00 -1.895695935e+00 2.023867205e+01 2.023867205e+01 1.94 5.743669879e+00 5.743669879e+00 1.660424232e+01 1.660424232e+01 -2.229881421e+00 -2.229881421e+00 1.871853638e+01 1.871853638e+01 1.96 4.861543180e+00 4.861543180e+00 1.520549090e+01 1.520549090e+01 -2.539807524e+00 -2.539807524e+00 1.726907208e+01 1.726907208e+01 1.98 4.031636031e+00 4.031636031e+00 1.387490231e+01 1.387490231e+01 -2.826852239e+00 -2.826852239e+00 1.588744955e+01 1.588744955e+01 2.00 3.251321465e+00 3.251321465e+00 1.260963828e+01 1.260963828e+01 -3.092313539e+00 -3.092313539e+00 1.457094540e+01 1.457094540e+01 2.02 2.518099531e+00 2.518099531e+00 1.140697144e+01 1.140697144e+01 -3.337414020e+00 -3.337414020e+00 1.331693851e+01 1.331693851e+01 2.04 1.829591172e+00 1.829591172e+00 1.026428108e+01 1.026428108e+01 -3.563305261e+00 -3.563305261e+00 1.212290634e+01 1.212290634e+01 2.06 1.183532394e+00 1.183532394e+00 9.179049036e+00 9.179049036e+00 -3.771071913e+00 -3.771071913e+00 1.098642128e+01 1.098642128e+01 2.08 5.777687143e-01 5.777687143e-01 8.148855795e+00 8.148855795e+00 -3.961735545e+00 -3.961735545e+00 9.905147168e+00 9.905147168e+00 2.10 1.024988225e-02 1.024988225e-02 7.171376688e+00 7.171376688e+00 -4.136258250e+00 -4.136258250e+00 8.876835981e+00 8.876835981e+00 2.12 -5.209751433e-01 -5.209751433e-01 6.244378278e+00 6.244378278e+00 -4.295546031e+00 -4.295546031e+00 7.899324562e+00 7.899324562e+00 2.14 -1.017762977e+00 -1.017762977e+00 5.365714862e+00 5.365714862e+00 -4.440451975e+00 -4.440451975e+00 6.970531539e+00 6.970531539e+00 2.16 -1.481880356e+00 -1.481880356e+00 4.533325117e+00 4.533325117e+00 -4.571779240e+00 -4.571779240e+00 6.088454318e+00 6.088454318e+00 2.18 -1.915008467e+00 -1.915008467e+00 3.745228872e+00 3.745228872e+00 -4.690283847e+00 -4.690283847e+00 5.251166206e+00 5.251166206e+00 2.20 -2.318747071e+00 -2.318747071e+00 2.999524005e+00 2.999524005e+00 -4.796677305e+00 -4.796677305e+00 4.456813625e+00 4.456813625e+00 2.22 -2.694618414e+00 -2.694618414e+00 2.294383456e+00 2.294383456e+00 -4.891629076e+00 -4.891629076e+00 3.703613437e+00 3.703613437e+00 2.24 -3.044070966e+00 -3.044070966e+00 1.628052363e+00 1.628052363e+00 -4.975768882e+00 -4.975768882e+00 2.989850359e+00 2.989850359e+00 2.26 -3.368482961e+00 -3.368482961e+00 9.988452971e-01 9.988452971e-01 -5.049688876e+00 -5.049688876e+00 2.313874483e+00 2.313874483e+00 2.28 -3.669165780e+00 -3.669165780e+00 4.051436081e-01 4.051436081e-01 -5.113945679e+00 -5.113945679e+00 1.674098873e+00 1.674098873e+00 2.30 -3.947367160e+00 -3.947367160e+00 -1.546071259e-01 -1.546071259e-01 -5.169062293e+00 -5.169062293e+00 1.068997260e+00 1.068997260e+00 2.32 -4.204274255e+00 -4.204274255e+00 -6.818995557e-01 -6.818995557e-01 -5.215529907e+00 -5.215529907e+00 4.971018181e-01 4.971018181e-01 2.34 -4.441016540e+00 -4.441016540e+00 -1.178166923e+00 -1.178166923e+00 -5.253809590e+00 -5.253809590e+00 -4.299898474e-02 -4.299898474e-02 2.36 -4.658668582e+00 -4.658668582e+00 -1.644785333e+00 -1.644785333e+00 -5.284333906e+00 -5.284333906e+00 -5.526624484e-01 -5.526624484e-01 2.38 -4.858252677e+00 -4.858252677e+00 -2.083075938e+00 -2.083075938e+00 -5.307508427e+00 -5.307508427e+00 -1.033193634e+00 -1.033193634e+00 2.40 -5.040741348e+00 -5.040741348e+00 -2.494307042e+00 -2.494307042e+00 -5.323713189e+00 -5.323713189e+00 -1.485847282e+00 -1.485847282e+00 2.42 -5.207059738e+00 -5.207059738e+00 -2.879696122e+00 -2.879696122e+00 -5.333304080e+00 -5.333304080e+00 -1.911829663e+00 -1.911829663e+00 2.44 -5.358087877e+00 -5.358087877e+00 -3.240411774e+00 -3.240411774e+00 -5.336614178e+00 -5.336614178e+00 -2.312300360e+00 -2.312300360e+00 2.46 -5.494662841e+00 -5.494662841e+00 -3.577575586e+00 -3.577575586e+00 -5.333955055e+00 -5.333955055e+00 -2.688373984e+00 -2.688373984e+00 2.48 -5.617580809e+00 -5.617580809e+00 -3.892263937e+00 -3.892263937e+00 -5.325618062e+00 -5.325618062e+00 -3.041121835e+00 -3.041121835e+00 2.50 -5.727599015e+00 -5.727599015e+00 -4.185509731e+00 -4.185509731e+00 -5.311875599e+00 -5.311875599e+00 -3.371573491e+00 -3.371573491e+00 2.52 -5.825437617e+00 -5.825437617e+00 -4.458304066e+00 -4.458304066e+00 -5.292982411e+00 -5.292982411e+00 -3.680718354e+00 -3.680718354e+00 2.54 -5.911781462e+00 -5.911781462e+00 -4.711597835e+00 -4.711597835e+00 -5.269176898e+00 -5.269176898e+00 -3.969507126e+00 -3.969507126e+00 2.56 -5.987281775e+00 -5.987281775e+00 -4.946303269e+00 -4.946303269e+00 -5.240681516e+00 -5.240681516e+00 -4.238853241e+00 -4.238853241e+00 2.58 -6.052557767e+00 -6.052557767e+00 -5.163295426e+00 -5.163295426e+00 -5.207234459e+00 -5.207234459e+00 -4.489634242e+00 -4.489634242e+00 2.60 -6.108198156e+00 -6.108198156e+00 -5.363413617e+00 -5.363413617e+00 -5.168382901e+00 -5.168382901e+00 -4.722693110e+00 -4.722693110e+00 2.62 -6.154762627e+00 -6.154762627e+00 -5.547462782e+00 -5.547462782e+00 -5.127144759e+00 -5.127144759e+00 -4.938839539e+00 -4.938839539e+00 2.64 -6.192783214e+00 -6.192783214e+00 -5.716214813e+00 -5.716214813e+00 -5.081987273e+00 -5.081987273e+00 -5.138851176e+00 -5.138851176e+00 2.66 -6.222765618e+00 -6.222765618e+00 -5.870409827e+00 -5.870409827e+00 -5.033083149e+00 -5.033083149e+00 -5.323474806e+00 -5.323474806e+00 2.68 -6.245190463e+00 -6.245190463e+00 -6.010757391e+00 -6.010757391e+00 -4.980600736e+00 -4.980600736e+00 -5.493427496e+00 -5.493427496e+00 2.70 -6.260514487e+00 -6.260514487e+00 -6.137937704e+00 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