# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb # implementation = 2024--Starikov-S--W-Mo-Nb--LAMMPS--ipr1 # composition = Mo3Nb # 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 2024-01-04 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 1.123097778e+03 nan nan 0.98 1.020859976e+03 nan nan 1.00 9.300533919e+02 nan nan 1.02 8.487499659e+02 nan nan 1.04 7.759301219e+02 nan nan 1.06 7.109089077e+02 1.051979117e+03 nan 1.08 6.529696518e+02 9.652119184e+02 1.100311046e+03 1.10 6.013618349e+02 8.878517024e+02 1.010284516e+03 1.12 5.551068938e+02 8.181257592e+02 9.286573372e+02 1.14 5.138849740e+02 7.550338202e+02 8.550610628e+02 1.16 4.773510777e+02 6.977768893e+02 7.885226924e+02 1.18 4.448866372e+02 6.457700981e+02 7.290214127e+02 1.20 4.157135084e+02 5.987150320e+02 6.757073193e+02 1.22 3.895457521e+02 5.563620754e+02 6.280812356e+02 1.24 3.660982717e+02 5.181560062e+02 5.850532918e+02 1.26 3.448359316e+02 4.837376905e+02 5.461182698e+02 1.28 3.255219150e+02 4.528148011e+02 5.105153313e+02 1.30 3.081189831e+02 4.249050871e+02 4.780601887e+02 1.32 2.923721535e+02 3.996565088e+02 4.484213900e+02 1.34 2.782541890e+02 3.767643854e+02 4.215611249e+02 1.36 2.656066127e+02 3.559153874e+02 3.971662637e+02 1.38 2.541594219e+02 3.370527959e+02 3.749626187e+02 1.40 2.438260357e+02 3.200176792e+02 3.547582425e+02 1.42 2.344790076e+02 3.044875545e+02 3.363501169e+02 1.44 2.260911635e+02 2.903612651e+02 3.195577381e+02 1.46 2.185099249e+02 2.774877584e+02 3.042721988e+02 1.48 2.114539844e+02 2.657067538e+02 2.904107991e+02 1.50 2.051075361e+02 2.549591152e+02 2.777763991e+02 1.52 1.993892816e+02 2.451504720e+02 2.662467613e+02 1.54 1.942159248e+02 2.361893296e+02 2.557326897e+02 1.56 1.895313855e+02 2.280678551e+02 2.461933443e+02 1.58 1.852840107e+02 2.206653367e+02 2.375432342e+02 1.60 1.813876681e+02 2.139618006e+02 2.296559578e+02 1.62 1.778462750e+02 2.078127000e+02 2.224439933e+02 1.64 1.746372125e+02 2.022106204e+02 2.158824614e+02 1.66 1.717401575e+02 1.971231316e+02 2.099595896e+02 1.68 1.691462815e+02 1.924836248e+02 2.045470050e+02 1.70 1.667889266e+02 1.882826183e+02 1.995519765e+02 1.72 1.645868066e+02 1.845190351e+02 1.949604022e+02 1.74 1.625934850e+02 1.811306514e+02 1.907433928e+02 1.76 1.608144257e+02 1.781568062e+02 1.868405187e+02 1.78 1.592343282e+02 1.754739709e+02 1.832605422e+02 1.80 1.577346360e+02 1.730306963e+02 1.800723895e+02 1.82 1.564332016e+02 1.707348524e+02 1.770935016e+02 1.84 1.553555403e+02 1.687520908e+02 1.744688270e+02 1.86 1.544447417e+02 1.669492331e+02 1.720063877e+02 1.88 1.536877750e+02 1.652736082e+02 1.697198766e+02 1.90 1.530355073e+02 1.637020859e+02 1.676225820e+02 1.92 1.524533650e+02 1.622063398e+02 1.656672829e+02 1.94 1.519065034e+02 1.607549766e+02 1.638174113e+02 1.96 1.513498714e+02 1.593396162e+02 1.620895407e+02 1.98 1.507662210e+02 1.579785370e+02 1.605147087e+02 2.00 1.501715279e+02 1.567123641e+02 1.590998131e+02 2.02 1.495833689e+02 1.554952418e+02 1.577316124e+02 2.04 1.489908030e+02 1.544457278e+02 1.565878269e+02 2.06 1.464297871e+02 1.534937959e+02 1.555862848e+02 2.08 1.085822429e+02 1.526244716e+02 1.547073039e+02 2.10 7.716675351e+01 1.518554355e+02 1.539482247e+02 2.12 5.386222518e+01 1.511859007e+02 1.532969824e+02 2.14 3.596578503e+01 1.505811614e+02 1.527282287e+02 2.16 2.222518544e+01 1.499985920e+02 1.522042607e+02 2.18 1.237937333e+01 1.494308870e+02 1.516800452e+02 2.20 5.761332047e+00 1.465783574e+02 1.511305449e+02 2.22 1.166343145e+00 1.233328647e+02 1.505595775e+02 2.24 -1.899566312e+00 1.041546481e+02 1.499778168e+02 2.26 -3.824269123e+00 9.027967927e+01 1.493975040e+02 2.28 -4.899154972e+00 7.564293985e+01 1.488248651e+02 2.30 -5.396625599e+00 6.110043983e+01 1.086166970e+02 2.32 -5.674944493e+00 4.681908124e+01 7.140072768e+01 2.34 -5.887735877e+00 3.257380772e+01 4.899298189e+01 2.36 -6.076981447e+00 1.955328242e+01 3.678572227e+01 2.38 -6.255880435e+00 9.461307493e+00 2.740120807e+01 2.40 -6.430252069e+00 2.841184018e+00 1.982234047e+01 2.42 -6.577759068e+00 -1.299996452e+00 1.358024073e+01 2.44 -6.694049628e+00 -3.642075169e+00 8.498464848e+00 2.46 -6.779757820e+00 -4.668866583e+00 4.425028722e+00 2.48 -6.849883959e+00 -5.128438122e+00 1.191851150e+00 2.50 -6.909391559e+00 -5.423356635e+00 -1.249201662e+00 2.52 -6.945295676e+00 -5.670781367e+00 -2.910813839e+00 2.54 -6.953828974e+00 -5.898250100e+00 -3.942940409e+00 2.56 -6.935260914e+00 -6.092953328e+00 -4.619305032e+00 2.58 -6.901044760e+00 -6.260531535e+00 -5.097273537e+00 2.60 -6.853041746e+00 -6.424018892e+00 -5.457560143e+00 2.62 -6.788051169e+00 -6.588357867e+00 -5.721496216e+00 2.64 -6.702280899e+00 -6.731921285e+00 -5.903808401e+00 2.66 -6.596164659e+00 -6.845138330e+00 -6.034464090e+00 2.68 -6.476733876e+00 -6.932177690e+00 -6.139070782e+00 2.70 -6.371079817e+00 -7.000433632e+00 -6.224749716e+00 2.72 -6.284403099e+00 -7.052187271e+00 -6.337458049e+00 2.74 -6.184635998e+00 -7.087204596e+00 -6.414374071e+00 2.76 -6.077439480e+00 -7.104505545e+00 -6.458386698e+00 2.78 -5.976035921e+00 -7.104624434e+00 -6.500015581e+00 2.80 -5.869518127e+00 -7.088925146e+00 -6.532380842e+00 2.82 -5.761533967e+00 -7.059505885e+00 -6.553888084e+00 2.84 -5.659027873e+00 -7.019400954e+00 -6.577255505e+00 2.86 -5.561629118e+00 -6.968251537e+00 -6.599562345e+00 2.88 -5.464436838e+00 -6.902762341e+00 -6.613352571e+00 2.90 -5.361718053e+00 -6.821366379e+00 -6.614077343e+00 2.92 -5.252524959e+00 -6.726738202e+00 -6.597798416e+00 2.94 -5.138986765e+00 -6.626577369e+00 -6.568205237e+00 2.96 -5.026992035e+00 -6.530495881e+00 -6.534467404e+00 2.98 -4.926374390e+00 -6.446907713e+00 -6.501457821e+00 3.00 -4.839418745e+00 -6.370255162e+00 -6.465640147e+00 3.02 -4.759193203e+00 -6.286638598e+00 -6.420712568e+00 3.04 -4.676957490e+00 -6.180493610e+00 -6.358742042e+00 3.06 -4.584949627e+00 -6.051091675e+00 -6.281540529e+00 3.08 -4.482750052e+00 -5.914480034e+00 -6.205927401e+00 3.10 -4.376510497e+00 -5.789847047e+00 -6.150173041e+00 3.12 -4.277014295e+00 -5.670183363e+00 -6.099445871e+00 3.14 -4.100433064e+00 -5.531149186e+00 -6.033737048e+00 3.16 -3.908597720e+00 -5.362728716e+00 -5.955213772e+00 3.18 -3.728196421e+00 -5.168555676e+00 -5.865654587e+00 3.20 -3.564956014e+00 -4.992027756e+00 -5.766796020e+00 3.22 -3.410967849e+00 -4.843724670e+00 -5.662953369e+00 3.24 -3.253479537e+00 -4.758063420e+00 -5.563226372e+00 3.26 -3.081809077e+00 -4.711050969e+00 -5.480540804e+00 3.28 -2.916947407e+00 -4.656764897e+00 -5.423757083e+00 3.30 -2.789409592e+00 -4.588040172e+00 -5.387097981e+00 3.32 -2.723727899e+00 -4.501548907e+00 -5.355564654e+00 3.34 -2.668600571e+00 -4.395767388e+00 -5.314161087e+00 3.36 -2.602924661e+00 -4.270632882e+00 -5.251747231e+00 3.38 -2.522258010e+00 -4.139292524e+00 -5.167724034e+00 3.40 -2.427317456e+00 -4.012063466e+00 -5.060748743e+00 3.42 -2.325015306e+00 -3.857405570e+00 -4.934854154e+00 3.44 -2.224466734e+00 -3.705816455e+00 -4.798963130e+00 3.46 -2.120164999e+00 -3.563796292e+00 -4.655265482e+00 3.48 -2.006003320e+00 -3.437343320e+00 -4.510919728e+00 3.50 -1.885019894e+00 -3.326602492e+00 -4.337548891e+00 3.52 -1.760922406e+00 -3.228030722e+00 -4.075056966e+00 3.54 -1.638809941e+00 -3.136511822e+00 -3.803167186e+00 3.56 -1.523437946e+00 -3.045965161e+00 -3.566786542e+00 3.58 -1.419108535e+00 -2.955484099e+00 -3.414322120e+00 3.60 -1.328736586e+00 -2.868322231e+00 -3.314287524e+00 3.62 -1.255474972e+00 -2.787767729e+00 -3.225035138e+00 3.64 -1.202223208e+00 -2.717042366e+00 -3.149780529e+00 3.66 -1.167028075e+00 -2.655891179e+00 -3.090684464e+00 3.68 -1.145877621e+00 -2.597066664e+00 -3.045294237e+00 3.70 -1.134363756e+00 -2.530964998e+00 -3.007966534e+00 3.72 -1.128049147e+00 -2.448087553e+00 -2.972955667e+00 3.74 -1.122481736e+00 -2.348492338e+00 -2.934305115e+00 3.76 -1.113649860e+00 -2.246217430e+00 -2.885490037e+00 3.78 -1.100656008e+00 -2.156114322e+00 -2.819809168e+00 3.80 -1.084167276e+00 -2.092222901e+00 -2.731706095e+00 3.82 -1.066014398e+00 -2.030100620e+00 -2.622128130e+00 3.84 -1.048428785e+00 -1.957192318e+00 -2.494842658e+00 3.86 -1.033679561e+00 -1.875820751e+00 -2.354647858e+00 3.88 -1.023617326e+00 -1.788515501e+00 -2.206549822e+00 3.90 -1.019100728e+00 -1.698229802e+00 -2.055740223e+00 3.92 -1.020813780e+00 -1.608089106e+00 -1.907643519e+00 3.94 -1.029016634e+00 -1.520622871e+00 -1.767123913e+00 3.96 -1.043019113e+00 -1.436764329e+00 -1.637024001e+00 3.98 -1.061847236e+00 -1.357183847e+00 -1.519838355e+00 4.00 -1.083470723e+00 -1.282699350e+00 -1.418018534e+00 4.02 -1.105683846e+00 -1.214387233e+00 -1.333647212e+00 4.04 -1.126405265e+00 -1.153362354e+00 -1.266714539e+00 4.06 -1.143558744e+00 -1.100729469e+00 -1.216359051e+00 4.08 -1.155344196e+00 -1.056646022e+00 -1.180218679e+00 4.10 -1.161008536e+00 -1.020304456e+00 -1.154413188e+00 4.12 -1.161084570e+00 -9.912211086e-01 -1.135670345e+00 4.14 -1.156033421e+00 -9.692134371e-01 -1.122516537e+00 4.16 -1.146282542e+00 -9.540990165e-01 -1.113725320e+00 4.18 -1.132328404e+00 -9.456872848e-01 -1.108026093e+00 4.20 -1.114711254e+00 -9.438943952e-01 -1.104246833e+00 4.22 -1.093694116e+00 -9.493237323e-01 -1.101411842e+00 4.24 -1.069741868e+00 -9.612348240e-01 -1.097734647e+00 4.26 -1.044770328e+00 -9.779584709e-01 -1.091348404e+00 4.28 -1.021253197e+00 -9.977954429e-01 -1.080397994e+00 4.30 -1.001672335e+00 -1.019035157e+00 -1.063397958e+00 4.32 -9.880975607e-01 -1.039963174e+00 -1.043628683e+00 4.34 -9.818900398e-01 -1.059111037e+00 -1.027584473e+00 4.36 -9.836244233e-01 -1.076374859e+00 -1.021321861e+00 4.38 -9.908149982e-01 -1.092097490e+00 -1.030845011e+00 4.40 -9.998772168e-01 -1.106621938e+00 -1.052239018e+00 4.42 -1.007508110e+00 -1.120291882e+00 -1.072480315e+00 4.44 -1.011566615e+00 -1.133451196e+00 -1.090518384e+00 4.46 -1.010416803e+00 -1.146144589e+00 -1.105476058e+00 4.48 -1.002887554e+00 -1.157776922e+00 -1.116752204e+00 4.50 -9.901406480e-01 -1.167889057e+00 -1.124149503e+00 4.52 -9.741710380e-01 -1.176041778e+00 -1.127492846e+00 4.54 -9.571346702e-01 -1.181792571e+00 -1.126591680e+00 4.56 -9.414528069e-01 -1.184694432e+00 -1.121235978e+00 4.58 -9.295916688e-01 -1.184250159e+00 -1.111189195e+00 4.60 -9.238399928e-01 -1.179902867e+00 -1.096216283e+00 4.62 -9.253095078e-01 -1.171367700e+00 -1.076500796e+00 4.64 -9.342202682e-01 -1.158551044e+00 -1.052542280e+00 4.66 -9.483436253e-01 -1.141355434e+00 -1.024883500e+00 4.68 -9.646338751e-01 -1.119693744e+00 -9.941238883e-01 4.70 -9.800663790e-01 -1.093893269e+00 -9.609402953e-01 4.72 -9.916885682e-01 -1.064720299e+00 -9.261078417e-01 4.74 -9.968874828e-01 -1.033079920e+00 -8.906194598e-01 4.76 -9.948598608e-01 -1.000283222e+00 -8.560659027e-01 4.78 -9.869807743e-01 -9.677885672e-01 -8.242395737e-01 4.80 -9.747752208e-01 -9.371286763e-01 -7.969576223e-01 4.82 -9.597849497e-01 -9.102630857e-01 -7.760333176e-01 4.84 -9.436027566e-01 -8.894344813e-01 -7.632384407e-01 4.86 -9.275337633e-01 -8.769027916e-01 -7.602517620e-01 4.88 -9.102798417e-01 -8.740665246e-01 -7.673669495e-01 4.90 -8.895805692e-01 -8.805197659e-01 -7.821593956e-01 4.92 -8.631261018e-01 -8.951949866e-01 -8.018924014e-01 4.94 -8.285632604e-01 -9.151308588e-01 -8.239086759e-01 4.96 -7.836705187e-01 -9.368352490e-01 -8.456485893e-01 4.98 -7.303662941e-01 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