# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Fan-Z-Maras-E-Cottura-M-et-al--Zr-Nb # implementation = 2024--Fan-Z--Zr-Nb--LAMMPS--ipr1 # composition = NbZr3 # 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 2025-07-01 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 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 5.630925857e+03 nan nan 1.14 5.228398291e+03 nan nan 1.16 4.854325084e+03 nan nan 1.18 4.507041952e+03 nan nan 1.20 4.184886036e+03 nan nan 1.22 3.886322214e+03 nan nan 1.24 3.609849229e+03 5.301730234e+03 nan 1.26 3.354052811e+03 4.953825074e+03 5.588612128e+03 1.28 3.117078316e+03 4.628869058e+03 5.246995512e+03 1.30 2.897267974e+03 4.325714408e+03 4.927200575e+03 1.32 2.693171648e+03 4.042885986e+03 4.627626872e+03 1.34 2.503508199e+03 3.778711977e+03 4.346972306e+03 1.36 2.327172480e+03 3.531673788e+03 4.084220866e+03 1.38 2.163274277e+03 3.300687340e+03 3.837999064e+03 1.40 2.010967483e+03 3.084831495e+03 3.606971449e+03 1.42 1.869443570e+03 2.883244396e+03 3.389910298e+03 1.44 1.737896124e+03 2.695247923e+03 3.185659891e+03 1.46 1.615450013e+03 2.519895811e+03 2.993153602e+03 1.48 1.501358424e+03 2.356244082e+03 2.811681952e+03 1.50 1.395019280e+03 2.203430749e+03 2.640822854e+03 1.52 1.295865608e+03 2.060651045e+03 2.479995178e+03 1.54 1.203361683e+03 1.927165649e+03 2.328552745e+03 1.56 1.116999583e+03 1.802321652e+03 2.185896077e+03 1.58 1.036283574e+03 1.685499847e+03 2.051505727e+03 1.60 9.607219835e+02 1.576097280e+03 1.924910149e+03 1.62 8.898370041e+02 1.473582656e+03 1.805642917e+03 1.64 8.231833281e+02 1.377501461e+03 1.693286575e+03 1.66 7.603410197e+02 1.287448014e+03 1.587480024e+03 1.68 7.008976867e+02 1.203047683e+03 1.487759854e+03 1.70 6.445115938e+02 1.123867557e+03 1.393689664e+03 1.72 5.909845673e+02 1.049457131e+03 1.304920828e+03 1.74 5.401359151e+02 9.793679202e+02 1.221131929e+03 1.76 4.917939607e+02 9.131480445e+02 1.142014523e+03 1.78 4.458173114e+02 8.503408984e+02 1.067277444e+03 1.80 4.020899164e+02 7.905775011e+02 9.966368156e+02 1.82 3.604971144e+02 7.336900425e+02 9.298042389e+02 1.84 3.209263210e+02 6.795408398e+02 8.664951030e+02 1.86 2.832695334e+02 6.279926622e+02 8.064506294e+02 1.88 2.474250879e+02 5.789180581e+02 7.494556369e+02 1.90 2.133646991e+02 5.321960748e+02 6.953107907e+02 1.92 1.809996498e+02 4.877074761e+02 6.438294799e+02 1.94 1.517377551e+02 4.453341845e+02 5.948491283e+02 1.96 1.270353828e+02 4.049606818e+02 5.482002999e+02 1.98 1.060198616e+02 3.664759719e+02 5.037139596e+02 2.00 8.798625479e+01 3.297764749e+02 4.612191602e+02 2.02 7.237469752e+01 2.947982396e+02 4.205450592e+02 2.04 5.874189675e+01 2.614350964e+02 3.815239802e+02 2.06 4.684603349e+01 2.295682971e+02 3.439949942e+02 2.08 3.714194849e+01 1.990915846e+02 3.078498003e+02 2.10 2.934018909e+01 1.700858265e+02 2.730387312e+02 2.12 2.305647681e+01 1.446303403e+02 2.395211032e+02 2.14 1.798227273e+01 1.227777003e+02 2.072562973e+02 2.16 1.387002369e+01 1.038832000e+02 1.762078161e+02 2.18 1.052201405e+01 8.759697839e+01 1.482633164e+02 2.20 7.781428314e+00 7.357047690e+01 1.247542263e+02 2.22 5.523512527e+00 6.139911744e+01 1.048457143e+02 2.24 3.648889803e+00 5.075482831e+01 8.785629428e+01 2.26 2.078922917e+00 4.137205748e+01 7.322974962e+01 2.28 7.522458610e-01 3.313966022e+01 6.051457050e+01 2.30 -3.783749273e-01 2.631483099e+01 4.934582836e+01 2.32 -1.337662979e+00 2.072604295e+01 3.976823233e+01 2.34 -2.144723834e+00 1.617175899e+01 3.200636407e+01 2.36 -2.825207706e+00 1.245709469e+01 2.571114218e+01 2.38 -3.400415973e+00 9.421187668e+00 2.058987734e+01 2.40 -3.888298435e+00 6.931592451e+00 1.640685200e+01 2.42 -4.304102491e+00 4.879942707e+00 1.297312691e+01 2.44 -4.660777686e+00 3.179102546e+00 1.013721087e+01 2.46 -4.968494772e+00 1.759361534e+00 7.778694932e+00 2.48 -5.235154505e+00 5.650159734e-01 5.802236655e+00 2.50 -5.467030509e+00 -4.480650647e-01 4.132574352e+00 2.52 -5.669180699e+00 -1.313971993e+00 2.710647511e+00 2.54 -5.845618304e+00 -2.058684638e+00 1.490998506e+00 2.56 -5.999559524e+00 -2.702287041e+00 4.385425532e-01 2.58 -6.133780625e+00 -3.261249827e+00 -4.745829962e-01 2.60 -6.250222665e+00 -3.748734811e+00 -1.270764446e+00 2.62 -6.350330514e+00 -4.174922581e+00 -1.968439074e+00 2.64 -6.435363274e+00 -4.548075786e+00 -2.582652199e+00 2.66 -6.506659848e+00 -4.874912501e+00 -3.125909093e+00 2.68 -6.565358479e+00 -5.160879240e+00 -3.608323033e+00 2.70 -6.612321633e+00 -5.410381657e+00 -4.037609474e+00 2.72 -6.648122805e+00 -5.627316486e+00 -4.420195001e+00 2.74 -6.673219097e+00 -5.815536002e+00 -4.761242697e+00 2.76 -6.688101677e+00 -5.978611280e+00 -5.064971957e+00 2.78 -6.693316823e+00 -6.119648280e+00 -5.334803126e+00 2.80 -6.689583106e+00 -6.241356076e+00 -5.573714702e+00 2.82 -6.677795601e+00 -6.346090891e+00 -5.784466565e+00 2.84 -6.658892801e+00 -6.435620348e+00 -5.969613436e+00 2.86 -6.633736701e+00 -6.511100932e+00 -6.131484200e+00 2.88 -6.603022549e+00 -6.573536822e+00 -6.272208138e+00 2.90 -6.567339840e+00 -6.623913091e+00 -6.393737773e+00 2.92 -6.527470082e+00 -6.663275991e+00 -6.497837822e+00 2.94 -6.484353051e+00 -6.692778304e+00 -6.586125176e+00 2.96 -6.438667866e+00 -6.713234981e+00 -6.660128020e+00 2.98 -6.390481849e+00 -6.725484158e+00 -6.721281149e+00 3.00 -6.339575722e+00 -6.730419879e+00 -6.770728571e+00 3.02 -6.285962565e+00 -6.728898054e+00 -6.809327873e+00 3.04 -6.229871686e+00 -6.721644192e+00 -6.837919387e+00 3.06 -6.171707136e+00 -6.709252285e+00 -6.857276029e+00 3.08 -6.112020216e+00 -6.692225425e+00 -6.868065323e+00 3.10 -6.051423273e+00 -6.671001922e+00 -6.870861394e+00 3.12 -5.990434290e+00 -6.645956955e+00 -6.866161176e+00 3.14 -5.929280188e+00 -6.617390634e+00 -6.854564925e+00 3.16 -5.867988305e+00 -6.585616931e+00 -6.836817400e+00 3.18 -5.806524872e+00 -6.551110884e+00 -6.813624460e+00 3.20 -5.744812022e+00 -6.514341452e+00 -6.785659298e+00 3.22 -5.682746889e+00 -6.475440041e+00 -6.753582464e+00 3.24 -5.620203435e+00 -6.434178972e+00 -6.718062301e+00 3.26 -5.557012167e+00 -6.390241378e+00 -6.679626941e+00 3.28 -5.493028091e+00 -6.343489569e+00 -6.638534623e+00 3.30 -5.428112299e+00 -6.293952651e+00 -6.594945950e+00 3.32 -5.362138597e+00 -6.241703209e+00 -6.548751289e+00 3.34 -5.295005602e+00 -6.186815999e+00 -6.499563624e+00 3.36 -5.226694312e+00 -6.129411482e+00 -6.446976220e+00 3.38 -5.157231226e+00 -6.069680713e+00 -6.390831070e+00 3.40 -5.086650009e+00 -6.007863110e+00 -6.331214847e+00 3.42 -5.015016862e+00 -5.944248446e+00 -6.268445698e+00 3.44 -4.942438280e+00 -5.879178493e+00 -6.203045018e+00 3.46 -4.869040213e+00 -5.813073663e+00 -6.135617735e+00 3.48 -4.794959770e+00 -5.746365131e+00 -6.066752158e+00 3.50 -4.720355011e+00 -5.679421966e+00 -5.997030391e+00 3.52 -4.645382219e+00 -5.612538379e+00 -5.926929935e+00 3.54 -4.570186087e+00 -5.545942939e+00 -5.856796232e+00 3.56 -4.494906054e+00 -5.479822244e+00 -5.786892837e+00 3.58 -4.419675400e+00 -5.414302075e+00 -5.717419690e+00 3.60 -4.344619693e+00 -5.349450303e+00 -5.648528447e+00 3.62 -4.269855547e+00 -5.285307179e+00 -5.580331391e+00 3.64 -4.195489724e+00 -5.221862737e+00 -5.512875317e+00 3.66 -4.121618579e+00 -5.159067297e+00 -5.446184597e+00 3.68 -4.048327857e+00 -5.096814798e+00 -5.380278069e+00 3.70 -3.975692810e+00 -5.034989440e+00 -5.315158755e+00 3.72 -3.903778595e+00 -4.973479296e+00 -5.250795126e+00 3.74 -3.832640905e+00 -4.912155573e+00 -5.187153042e+00 3.76 -3.762326648e+00 -4.850876877e+00 -5.124202515e+00 3.78 -3.692845398e+00 -4.789495510e+00 -5.061917942e+00 3.80 -3.624128136e+00 -4.727862865e+00 -5.000277252e+00 3.82 -3.556088635e+00 -4.665838412e+00 -4.939262938e+00 3.84 -3.488633443e+00 -4.603347247e+00 -4.878867932e+00 3.86 -3.421662087e+00 -4.540378880e+00 -4.819083767e+00 3.88 -3.355069086e+00 -4.476939651e+00 -4.759896869e+00 3.90 -3.288746273e+00 -4.413052892e+00 -4.701288285e+00 3.92 -3.222585202e+00 -4.348760721e+00 -4.643233563e+00 3.94 -3.156479903e+00 -4.284124873e+00 -4.585702846e+00 3.96 -3.090384499e+00 -4.219226449e+00 -4.528661190e+00 3.98 -3.024375133e+00 -4.154164396e+00 -4.472074747e+00 4.00 -2.958550600e+00 -4.089043720e+00 -4.415926132e+00 4.02 -2.893019276e+00 -4.023922766e+00 -4.360195874e+00 4.04 -2.827899835e+00 -3.958841975e+00 -4.304857358e+00 4.06 -2.763321211e+00 -3.893846375e+00 -4.249877594e+00 4.08 -2.699421510e+00 -3.828984516e+00 -4.195218170e+00 4.10 -2.636344178e+00 -3.764298154e+00 -4.140836365e+00 4.12 -2.574233993e+00 -3.699818871e+00 -4.086683420e+00 4.14 -2.513185725e+00 -3.635575606e+00 -4.032694726e+00 4.16 -2.453204203e+00 -3.571594235e+00 -3.978801393e+00 4.18 -2.394288423e+00 -3.507904644e+00 -3.924935965e+00 4.20 -2.336442158e+00 -3.444552193e+00 -3.871033798e+00 4.22 -2.279668016e+00 -3.381571451e+00 -3.817021027e+00 4.24 -2.223921569e+00 -3.318956021e+00 -3.762775736e+00 4.26 -2.169132648e+00 -3.256684947e+00 -3.708170360e+00 4.28 -2.115225795e+00 -3.194731502e+00 -3.653092547e+00 4.30 -2.062120861e+00 -3.133063240e+00 -3.597439405e+00 4.32 -2.009753846e+00 -3.071642204e+00 -3.541115944e+00 4.34 -1.958088348e+00 -3.010425274e+00 -3.484036739e+00 4.36 -1.907086452e+00 -2.949364661e+00 -3.426127034e+00 4.38 -1.856706419e+00 -2.888408530e+00 -3.367323194e+00 4.40 -1.806903198e+00 -2.827501744e+00 -3.307572414e+00 4.42 -1.757629052e+00 -2.766601497e+00 -3.246852866e+00 4.44 -1.708834302e+00 -2.705722593e+00 -3.185237028e+00 4.46 -1.660468230e+00 -2.644894125e+00 -3.122824631e+00 4.48 -1.612480151e+00 -2.584145762e+00 -3.059720657e+00 4.50 -1.564820712e+00 -2.523508838e+00 -2.996035468e+00 4.52 -1.517443442e+00 -2.463020124e+00 -2.931884896e+00 4.54 -1.470306631e+00 -2.402737938e+00 -2.867390323e+00 4.56 -1.423375602e+00 -2.342732677e+00 -2.802678756e+00 4.58 -1.376625470e+00 -2.283080542e+00 -2.737882912e+00 4.60 -1.330042377e+00 -2.223864321e+00 -2.673141335e+00 4.62 -1.283617836e+00 -2.165161710e+00 -2.608580058e+00 4.64 -1.237345968e+00 -2.107008775e+00 -2.544257346e+00 4.66 -1.191224481e+00 -2.049437151e+00 -2.480219470e+00 4.68 -1.145276602e+00 -1.992486026e+00 -2.416519584e+00 4.70 -1.099551396e+00 -1.936200738e+00 -2.353218227e+00 4.72 -1.054117791e+00 -1.880625251e+00 -2.290373935e+00 4.74 -1.009061435e+00 -1.825778349e+00 -2.228010490e+00 4.76 -9.643701592e-01 -1.771672409e+00 -2.166141158e+00 4.78 -9.200858421e-01 -1.718320543e+00 -2.104777548e+00 4.80 -8.763356600e-01 -1.665736877e+00 -2.043929289e+00 4.82 -8.332553301e-01 -1.613941348e+00 -1.983610460e+00 4.84 -7.909433926e-01 -1.562973468e+00 -1.923859460e+00 4.86 -7.494849263e-01 -1.512878262e+00 -1.864718657e+00 4.88 -7.089645778e-01 -1.463680150e+00 -1.806227492e+00 4.90 -6.694718979e-01 -1.415380018e+00 -1.748422325e+00 4.92 -6.311030187e-01 -1.367973576e+00 -1.691336331e+00 4.94 -5.939587428e-01 -1.321451211e+00 -1.634999418e+00 4.96 -5.581447724e-01 -1.275796729e+00 -1.579438197e+00 4.98 -5.237708361e-01 -1.230985807e+00 -1.524675978e+00 5.00 -4.909480562e-01 -1.186984096e+00 -1.470732810e+00 5.02 -4.597969020e-01 -1.143744741e+00 -1.417625551e+00 5.04 -4.303984906e-01 -1.101213388e+00 -1.365367970e+00 5.06 -4.022724871e-01 -1.059372986e+00 -1.313970880e+00 5.08 -3.764357256e-01 -1.018223619e+00 -1.263442296e+00 5.10 -3.545735574e-01 -9.777649851e-01 -1.213787617e+00 5.12 -3.352160531e-01 -9.379965478e-01 -1.165009821e+00 5.14 -3.149058436e-01 -8.989171153e-01 -1.117109681e+00 5.16 -2.927717999e-01 -8.605248274e-01 -1.070085974e+00 5.18 -2.689414995e-01 -8.228185044e-01 -1.023935715e+00 5.20 -2.442307170e-01 -7.858004908e-01 -9.786543648e-01 5.22 -2.201712829e-01 -7.492534798e-01 -9.342420198e-01 5.24 -1.978072790e-01 -7.138395434e-01 -8.907215512e-01 5.26 -1.776452997e-01 -6.802371410e-01 -8.481155705e-01 5.28 -1.598423151e-01 -6.465847060e-01 -8.064704090e-01 5.30 -1.443432078e-01 -6.116450002e-01 -7.658217480e-01 5.32 -1.309744863e-01 -5.756487435e-01 -7.261307788e-01 5.34 -1.195056250e-01 -5.402542770e-01 -6.874002820e-01 5.36 -1.096871826e-01 -5.066338214e-01 -6.496852219e-01 5.38 -1.012741469e-01 -4.751620290e-01 -6.130556243e-01 5.40 -9.405083426e-02 -4.458181628e-01 -5.775495825e-01 5.42 -8.783034600e-02 -4.184150057e-01 -5.431859792e-01 5.44 -8.244640387e-02 -3.927192105e-01 -5.099748103e-01 5.46 -7.775246028e-02 -3.685080474e-01 -4.779235778e-01 5.48 -7.362036699e-02 -3.455711780e-01 -4.470109489e-01 5.50 -6.993915527e-02 -3.235016400e-01 -4.168828395e-01 5.52 -6.661426806e-02 -3.027061863e-01 -3.882987957e-01 5.54 -6.356734770e-02 -2.850361695e-01 -3.642327365e-01 5.56 -6.073654327e-02 -2.674844148e-01 -3.402782152e-01 5.58 -5.807723303e-02 -2.462857407e-01 -3.108343651e-01 5.60 -5.556303872e-02 -2.214286860e-01 -2.759295995e-01 5.62 -5.318609602e-02 -1.966696758e-01 -2.412050840e-01 5.64 -5.094799311e-02 -1.749401595e-01 -2.110505776e-01 5.66 -4.885000974e-02 -1.571638539e-01 -1.868432916e-01 5.68 -4.689222140e-02 -1.432569768e-01 -1.684488993e-01 5.70 -4.507352146e-02 -1.327120148e-01 -1.550972789e-01 5.72 -4.339165841e-02 -1.249036309e-01 -1.458414677e-01 5.74 -4.184328737e-02 -1.192223385e-01 -1.397582665e-01 5.76 -4.042403544e-02 -1.151119794e-01 -1.360045487e-01 5.78 -3.912857971e-02 -1.120623798e-01 -1.338063344e-01 5.80 -3.795073705e-02 -1.095888320e-01 -1.324281002e-01 5.82 -3.688356416e-02 -1.072929246e-01 -1.312641079e-01 5.84 -3.591946669e-02 -1.050883735e-01 -1.301772282e-01 5.86 -3.505031542e-02 -1.029668665e-01 -1.291477811e-01 5.88 -3.426756805e-02 -1.009202886e-01 -1.281569398e-01 5.90 -3.356239422e-02 -9.894064592e-02 -1.271866749e-01 5.92 -3.292580178e-02 -9.701998017e-02 -1.262196787e-01 5.94 -3.234876184e-02 -9.515027502e-02 -1.252392678e-01 5.96 -3.182232997e-02 -9.332335208e-02 -1.242292620e-01 5.98 -3.133776088e-02 -9.153075660e-02 -1.231738400e-01 6.00 -3.088661350e-02 -8.976363184e-02 -1.220573682e-01