# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re # implementation = 2018--Setyawan-W--W-Re--LAMMPS--ipr1 # composition = ReW3 # 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 4.742546298e+03 nan nan 0.90 4.395465297e+03 nan nan 0.92 4.077383230e+03 nan nan 0.94 3.785855040e+03 nan nan 0.96 3.517933534e+03 nan nan 0.98 3.270613416e+03 4.397189403e+03 4.862322353e+03 1.00 3.035822341e+03 4.100167635e+03 4.527055588e+03 1.02 2.816669334e+03 3.828723429e+03 4.217255686e+03 1.04 2.612181793e+03 3.578691504e+03 3.929516181e+03 1.06 2.421601349e+03 3.348643382e+03 3.662438602e+03 1.08 2.243937256e+03 3.135452414e+03 3.414932334e+03 1.10 2.077776546e+03 2.937053363e+03 3.185856011e+03 1.12 1.924052785e+03 2.751792122e+03 2.973762315e+03 1.14 1.780106768e+03 2.577975397e+03 2.776606740e+03 1.16 1.644435709e+03 2.414163260e+03 2.593040980e+03 1.18 1.519333857e+03 2.258991306e+03 2.422423032e+03 1.20 1.403856823e+03 2.111540127e+03 2.263395879e+03 1.22 1.296982607e+03 1.963901582e+03 2.114756111e+03 1.24 1.197789226e+03 1.825436218e+03 1.976450719e+03 1.26 1.105378835e+03 1.695960031e+03 1.848377312e+03 1.28 1.018948086e+03 1.574987137e+03 1.729388406e+03 1.30 9.380345277e+02 1.461901093e+03 1.618328880e+03 1.32 8.623154920e+02 1.356222526e+03 1.514154228e+03 1.34 7.914169564e+02 1.257395956e+03 1.416004131e+03 1.36 7.249385461e+02 1.164846076e+03 1.323256020e+03 1.38 6.626142844e+02 1.078230330e+03 1.235468057e+03 1.40 6.043527234e+02 9.971861195e+02 1.150742282e+03 1.42 5.501863921e+02 9.211967428e+02 1.070059427e+03 1.44 4.998605343e+02 8.498518337e+02 9.940670898e+02 1.46 4.530330392e+02 7.828711442e+02 9.225605532e+02 1.48 4.095140794e+02 7.200724594e+02 8.552515406e+02 1.50 3.691448247e+02 6.612761830e+02 7.918856147e+02 1.52 3.317617077e+02 6.062985065e+02 7.323364576e+02 1.54 2.972124314e+02 5.549202289e+02 6.764275548e+02 1.56 2.653361826e+02 5.069470168e+02 6.238685202e+02 1.58 2.359603151e+02 4.622216786e+02 5.744057621e+02 1.60 2.089128429e+02 4.206284414e+02 5.278659440e+02 1.62 1.840528236e+02 3.820735023e+02 4.841124556e+02 1.64 1.612741400e+02 3.464067728e+02 4.430207631e+02 1.66 1.405689333e+02 3.134156686e+02 4.044637465e+02 1.68 1.218626451e+02 2.829359651e+02 3.683382287e+02 1.70 1.050436199e+02 2.548307771e+02 3.345886234e+02 1.72 8.999916153e+01 2.289533314e+02 3.031227247e+02 1.74 7.661337617e+01 2.052068783e+02 2.738202146e+02 1.76 6.476790402e+01 1.834621093e+02 2.465756981e+02 1.78 5.434683864e+01 1.636060623e+02 2.213022046e+02 1.80 4.525514388e+01 1.455265134e+02 1.979178260e+02 1.82 3.736051633e+01 1.291127860e+02 1.763411391e+02 1.84 3.055562961e+01 1.142271873e+02 1.564799481e+02 1.86 2.474624956e+01 1.007427286e+02 1.382691850e+02 1.88 1.984067709e+01 8.854599890e+01 1.216511703e+02 1.90 1.574253515e+01 7.753257768e+01 1.065400180e+02 1.92 1.235816137e+01 6.759265742e+01 9.284138342e+01 1.94 9.588538073e+00 5.861098726e+01 8.047446813e+01 1.96 7.331787619e+00 5.048189330e+01 6.936061479e+01 1.98 5.494458645e+00 4.313406068e+01 5.938967681e+01 2.00 3.978460521e+00 3.653354741e+01 5.052085796e+01 2.02 2.681375283e+00 3.063538710e+01 4.267637474e+01 2.04 1.508095713e+00 2.539711888e+01 3.578426148e+01 2.06 3.858470737e-01 2.077676196e+01 2.978050690e+01 2.08 -6.946631775e-01 1.672992700e+01 2.457884983e+01 2.10 -1.718052417e+00 1.321531534e+01 2.009927111e+01 2.12 -2.670992661e+00 1.018651577e+01 1.626469080e+01 2.14 -3.530691523e+00 7.591678044e+00 1.299701151e+01 2.16 -4.275686769e+00 5.389390823e+00 1.022243806e+01 2.18 -4.911895933e+00 3.531377143e+00 7.896071855e+00 2.20 -5.464674177e+00 1.968442760e+00 5.961699901e+00 2.22 -5.955160226e+00 6.540322916e-01 4.351361286e+00 2.24 -6.386993466e+00 -4.583065583e-01 2.996634323e+00 2.26 -6.761134863e+00 -1.408653133e+00 1.830885146e+00 2.28 -7.080454361e+00 -2.235118222e+00 7.906718652e-01 2.30 -7.347750824e+00 -2.967505633e+00 -1.690588664e-01 2.32 -7.565709880e+00 -3.620977151e+00 -1.054966653e+00 2.34 -7.740886220e+00 -4.208728573e+00 -1.868947167e+00 2.36 -7.879678272e+00 -4.740205477e+00 -2.613095903e+00 2.38 -7.987054929e+00 -5.221696497e+00 -3.290626136e+00 2.40 -8.068216862e+00 -5.657299013e+00 -3.905786601e+00 2.42 -8.127026335e+00 -6.050209510e+00 -4.460648855e+00 2.44 -8.167825083e+00 -6.403706732e+00 -4.959712727e+00 2.46 -8.196171512e+00 -6.721124607e+00 -5.414589648e+00 2.48 -8.213534606e+00 -7.005576680e+00 -5.831445826e+00 2.50 -8.219849601e+00 -7.260861596e+00 -6.213785142e+00 2.52 -8.214883853e+00 -7.491772431e+00 -6.564849625e+00 2.54 -8.198852240e+00 -7.702682443e+00 -6.886919505e+00 2.56 -8.173379418e+00 -7.897747250e+00 -7.182124706e+00 2.58 -8.140645318e+00 -8.079546842e+00 -7.452634515e+00 2.60 -8.100982241e+00 -8.243025339e+00 -7.692731877e+00 2.62 -8.053612448e+00 -8.379238815e+00 -7.892488979e+00 2.64 -7.996771745e+00 -8.479204478e+00 -8.042378321e+00 2.66 -7.929427353e+00 -8.541802742e+00 -8.143962941e+00 2.68 -7.853163628e+00 -8.574073369e+00 -8.210684977e+00 2.70 -7.769078663e+00 -8.584310686e+00 -8.255213793e+00 2.72 -7.676935420e+00 -8.578111983e+00 -8.285427758e+00 2.74 -7.576759147e+00 -8.557508066e+00 -8.305505097e+00 2.76 -7.469396688e+00 -8.523622878e+00 -8.318492192e+00 2.78 -7.355153222e+00 -8.476732710e+00 -8.325608933e+00 2.80 -7.234292804e+00 -8.416974793e+00 -8.327975230e+00 2.82 -7.107035468e+00 -8.343103141e+00 -8.326685987e+00 2.84 -6.973512677e+00 -8.253693450e+00 -8.322631129e+00 2.86 -6.833839980e+00 -8.152216858e+00 -8.314881046e+00 2.88 -6.687428952e+00 -8.041603544e+00 -8.301540257e+00 2.90 -6.532496626e+00 -7.923240092e+00 -8.281617183e+00 2.92 -6.370894573e+00 -7.799335495e+00 -8.254645449e+00 2.94 -6.206540068e+00 -7.672273217e+00 -8.220125399e+00 2.96 -6.040909760e+00 -7.544408791e+00 -8.177847490e+00 2.98 -5.874977899e+00 -7.418033762e+00 -8.128716331e+00 3.00 -5.709616917e+00 -7.294878744e+00 -8.073384269e+00 3.02 -5.545472789e+00 -7.175560811e+00 -8.011579035e+00 3.04 -5.383157754e+00 -7.059396210e+00 -7.942919324e+00 3.06 -5.223273356e+00 -6.945480865e+00 -7.866985034e+00 3.08 -5.066414170e+00 -6.832820149e+00 -7.783317683e+00 3.10 -4.913185144e+00 -6.720408934e+00 -7.691328686e+00 3.12 -4.764262982e+00 -6.607462216e+00 -7.589443197e+00 3.14 -4.620379560e+00 -6.493644342e+00 -7.476878118e+00 3.16 -4.482220263e+00 -6.379316016e+00 -7.356416442e+00 3.18 -4.350205479e+00 -6.264991780e+00 -7.230195689e+00 3.20 -4.224685126e+00 -6.151200171e+00 -7.098575093e+00 3.22 -4.106009931e+00 -6.038475963e+00 -6.961805391e+00 3.24 -3.994531789e+00 -5.926343630e+00 -6.820131329e+00 3.26 -3.890604159e+00 -5.812065378e+00 -6.673797575e+00 3.28 -3.794582523e+00 -5.694324599e+00 -6.523237070e+00 3.30 -3.706824902e+00 -5.572935498e+00 -6.369080321e+00 3.32 -3.627692453e+00 -5.447212179e+00 -6.211959787e+00 3.34 -3.556711204e+00 -5.318294133e+00 -6.052523605e+00 3.36 -3.489009519e+00 -5.188406635e+00 -5.891594394e+00 3.38 -3.419963191e+00 -5.058412657e+00 -5.730107508e+00 3.40 -3.348800172e+00 -4.928628421e+00 -5.569011113e+00 3.42 -3.275298051e+00 -4.799372470e+00 -5.409251742e+00 3.44 -3.199410430e+00 -4.670968380e+00 -5.251758051e+00 3.46 -3.121262019e+00 -4.543745766e+00 -5.097417047e+00 3.48 -3.040997061e+00 -4.418041385e+00 -4.947016700e+00 3.50 -2.958775274e+00 -4.294200352e+00 -4.800935923e+00 3.52 -2.874777318e+00 -4.172583767e+00 -4.659443915e+00 3.54 -2.789204074e+00 -4.053537052e+00 -4.522791671e+00 3.56 -2.702258673e+00 -3.937310819e+00 -4.391125554e+00 3.58 -2.614173568e+00 -3.824143563e+00 -4.264576411e+00 3.60 -2.525220442e+00 -3.714274803e+00 -4.143275234e+00 3.62 -2.435717248e+00 -3.607945249e+00 -4.027417124e+00 3.64 -2.346029254e+00 -3.505434745e+00 -3.917415825e+00 3.66 -2.256442615e+00 -3.407115609e+00 -3.813755853e+00 3.68 -2.167144221e+00 -3.313374791e+00 -3.716927565e+00 3.70 -2.078319858e+00 -3.224600504e+00 -3.627421409e+00 3.72 -1.990157788e+00 -3.141167181e+00 -3.545702107e+00 3.74 -1.902848429e+00 -3.062328310e+00 -3.470551895e+00 3.76 -1.816583830e+00 -2.985489787e+00 -3.397981877e+00 3.78 -1.731557043e+00 -2.909052925e+00 -3.325495656e+00 3.80 -1.647961381e+00 -2.833005505e+00 -3.252878905e+00 3.82 -1.565989151e+00 -2.757449560e+00 -3.179808150e+00 3.84 -1.485830329e+00 -2.682489213e+00 -3.106119404e+00 3.86 -1.407718272e+00 -2.608222555e+00 -3.032375800e+00 3.88 -1.331992983e+00 -2.534662841e+00 -2.959079942e+00 3.90 -1.258992712e+00 -2.461774383e+00 -2.886222677e+00 3.92 -1.189042240e+00 -2.389524456e+00 -2.813680953e+00 3.94 -1.122449594e+00 -2.317884694e+00 -2.741344115e+00 3.96 -1.059500751e+00 -2.246831908e+00 -2.669116167e+00 3.98 -1.000451639e+00 -2.176345695e+00 -2.596918457e+00 4.00 -9.455275173e-01 -2.106408828e+00 -2.524692878e+00 4.02 -8.947924623e-01 -2.037013503e+00 -2.452405657e+00 4.04 -8.479075492e-01 -1.968163932e+00 -2.380051859e+00 4.06 -8.048860457e-01 -1.899879019e+00 -2.307660647e+00 4.08 -7.662498954e-01 -1.832160351e+00 -2.235255529e+00 4.10 -7.310989774e-01 -1.764956760e+00 -2.162761129e+00 4.12 -6.974430422e-01 -1.698231310e+00 -2.090084647e+00 4.14 -6.643404522e-01 -1.631960402e+00 -2.017134916e+00 4.16 -6.320319228e-01 -1.566172297e+00 -1.943822447e+00 4.18 -6.016425497e-01 -1.500898491e+00 -1.870059705e+00 4.20 -5.728977364e-01 -1.436199783e+00 -1.795813503e+00 4.22 -5.466264928e-01 -1.372207884e+00 -1.721169633e+00 4.24 -5.232649653e-01 -1.309056259e+00 -1.646231707e+00 4.26 -5.026978531e-01 -1.246829471e+00 -1.571105565e+00 4.28 -4.852694477e-01 -1.185499820e+00 -1.495899400e+00 4.30 -4.698092619e-01 -1.125025546e+00 -1.420723648e+00 4.32 -4.538386571e-01 -1.065365338e+00 -1.345691934e+00 4.34 -4.357138159e-01 -1.006483040e+00 -1.270920053e+00 4.36 -4.144580756e-01 -9.483461252e-01 -1.196528319e+00 4.38 -3.895608127e-01 -8.909128736e-01 -1.122639936e+00 4.40 -3.606277852e-01 -8.341731086e-01 -1.049381879e+00 4.42 -3.275746751e-01 -7.780556648e-01 -9.768849461e-01 4.44 -2.921871130e-01 -7.226892237e-01 -9.052841942e-01 4.46 -2.565075428e-01 -6.676485322e-01 -8.347225619e-01 4.48 -2.220248860e-01 -6.126640968e-01 -7.653501359e-01 4.50 -1.895020066e-01 -5.614566877e-01 -6.973263890e-01 4.52 -1.593654633e-01 -5.186183434e-01 -6.293243340e-01 4.54 -1.318414672e-01 -4.749278346e-01 -5.649534876e-01 4.56 -1.070092247e-01 -4.204621890e-01 -5.110136406e-01 4.58 -8.484331837e-02 -3.537244786e-01 -4.571436489e-01 4.60 -6.524681300e-02 -2.805691756e-01 -3.903574793e-01 4.62 -4.807659601e-02 -2.103016672e-01 -3.096756878e-01 4.64 -3.316229262e-02 -1.481376322e-01 -2.250184130e-01 4.66 -2.031994042e-02 -9.575280085e-02 -1.476409907e-01 4.68 -9.361459333e-03 -5.289378014e-02 -8.220915516e-02 4.70 -1.008151830e-04 -1.848214591e-02 -2.938038483e-02 4.72 7.637569933e-03 8.668663108e-03 1.209255732e-02 4.74 1.400161882e-02 2.976355494e-02 4.415134010e-02 4.76 1.912608024e-02 4.610245281e-02 6.891207045e-02 4.78 2.313837031e-02 5.869705636e-02 8.794385337e-02 4.80 2.615959899e-02 6.805728113e-02 1.020505284e-01 4.82 2.830585491e-02 7.462609576e-02 1.119296743e-01 4.84 2.968953904e-02 7.881620895e-02 1.182226211e-01 4.86 3.042059634e-02 8.101790511e-02 1.215267115e-01 4.88 3.060754382e-02 8.160765313e-02 1.224114776e-01 4.90 3.035845667e-02 8.095588446e-02 1.214338267e-01 4.92 2.977984190e-02 7.941291174e-02 1.191193676e-01 4.94 2.892792195e-02 7.714112519e-02 1.157116878e-01 4.96 2.784157490e-02 7.424419975e-02 1.113662996e-01 4.98 2.655967887e-02 7.082581033e-02 1.062387155e-01 5.00 2.512111195e-02 6.698963186e-02 1.004844478e-01 5.02 2.356475222e-02 6.283933926e-02 9.425900889e-02 5.04 2.192947779e-02 5.847860745e-02 8.771791118e-02 5.06 2.025416676e-02 5.401111136e-02 8.101666704e-02 5.08 1.857769721e-02 4.954052591e-02 7.431078886e-02 5.10 1.693798708e-02 4.516796554e-02 6.775194832e-02 5.12 1.535433822e-02 4.094490191e-02 6.141735287e-02 5.14 1.382918076e-02 3.687781536e-02 5.531672304e-02 5.16 1.236433459e-02 3.297155890e-02 4.945733835e-02 5.18 1.096161958e-02 2.923098556e-02 4.384647834e-02 5.20 9.622855630e-03 2.566094835e-02 3.849142252e-02 5.22 8.349862605e-03 2.226630028e-02 3.339945042e-02 5.24 7.144460393e-03 1.905189438e-02 2.857784157e-02 5.26 6.008468873e-03 1.602258366e-02 2.403387549e-02 5.28 4.943707927e-03 1.318322114e-02 1.977483171e-02 5.30 3.951997437e-03 1.053865983e-02 1.580798975e-02 5.32 3.035157283e-03 8.093752754e-03 1.214062913e-02 5.34 2.195007347e-03 5.853352925e-03 8.780029388e-03 5.36 1.439001996e-03 3.837338656e-03 5.756007983e-03 5.38 8.070848601e-04 2.152226294e-03 3.228339440e-03 5.40 3.508198447e-04 9.355195857e-04 1.403279379e-03 5.42 1.036642273e-04 2.764379394e-04 4.146569091e-04 5.44 1.285205459e-05 3.427214556e-05 5.140821834e-05 5.46 -4.679923475e-12 -1.247979593e-11 -1.871969390e-11 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00