# 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 = TaZr3 # 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 2.142708973e+02 nan nan 1.06 2.034880614e+02 nan nan 1.08 1.931936540e+02 nan nan 1.10 1.833663115e+02 nan nan 1.12 1.739856130e+02 2.246302528e+02 nan 1.14 1.650320367e+02 2.142493733e+02 nan 1.16 1.564869188e+02 2.043013447e+02 2.020801238e+02 1.18 1.483324142e+02 1.947687339e+02 1.931540257e+02 1.20 1.405514591e+02 1.856348159e+02 1.845789618e+02 1.22 1.331277358e+02 1.768835438e+02 1.763417912e+02 1.24 1.260456386e+02 1.684995204e+02 1.684298591e+02 1.26 1.192902416e+02 1.604679703e+02 1.608309786e+02 1.28 1.128472685e+02 1.527747143e+02 1.535334130e+02 1.30 1.067030629e+02 1.454061440e+02 1.465258593e+02 1.32 1.008445608e+02 1.383491983e+02 1.397974314e+02 1.34 9.525926419e+01 1.315913402e+02 1.333376448e+02 1.36 8.993521557e+01 1.251205355e+02 1.271364018e+02 1.38 8.486097422e+01 1.189252315e+02 1.211839767e+02 1.40 8.002559315e+01 1.129943375e+02 1.154710020e+02 1.42 7.541859728e+01 1.073172053e+02 1.099884554e+02 1.44 7.102996270e+01 1.018836115e+02 1.047276467e+02 1.46 6.685009673e+01 9.668373985e+01 9.968020554e+01 1.48 6.286981909e+01 9.170816458e+01 9.483806954e+01 1.50 5.908034382e+01 8.694783448e+01 9.019347295e+01 1.52 5.547326202e+01 8.239405772e+01 8.573893567e+01 1.54 5.204052550e+01 7.803848723e+01 8.146725270e+01 1.56 4.877443103e+01 7.387310673e+01 7.737148400e+01 1.58 4.566760544e+01 6.989021735e+01 7.344494475e+01 1.60 4.271299128e+01 6.608242490e+01 6.968119592e+01 1.62 3.990383322e+01 6.244262752e+01 6.607403529e+01 1.64 3.723366500e+01 5.896400405e+01 6.261748871e+01 1.66 3.469629701e+01 5.564000267e+01 5.930580178e+01 1.68 3.228580443e+01 5.246433026e+01 5.613343175e+01 1.70 2.999651582e+01 4.943094197e+01 5.309503981e+01 1.72 2.782300234e+01 4.653403142e+01 5.018548363e+01 1.74 2.576006736e+01 4.376802114e+01 4.739981014e+01 1.76 2.380273653e+01 4.112755357e+01 4.473324866e+01 1.78 2.194624836e+01 3.860748231e+01 4.218120426e+01 1.80 2.018604517e+01 3.620286375e+01 3.973925128e+01 1.82 1.851776437e+01 3.390894913e+01 3.740312724e+01 1.84 1.693723026e+01 3.172117680e+01 3.516872685e+01 1.86 1.544044609e+01 2.963516489e+01 3.303209632e+01 1.88 1.402358646e+01 2.764670424e+01 3.098942784e+01 1.90 1.268299014e+01 2.575175160e+01 2.903705425e+01 1.92 1.141515309e+01 2.394642319e+01 2.717144398e+01 1.94 1.021672183e+01 2.222698839e+01 2.538919607e+01 1.96 9.084487147e+00 2.058986379e+01 2.368703550e+01 1.98 8.015377959e+00 1.903160744e+01 2.206180854e+01 2.00 7.006455553e+00 1.754891331e+01 2.051047841e+01 2.02 6.054907993e+00 1.613860603e+01 1.903012102e+01 2.04 5.158044804e+00 1.479763579e+01 1.761792090e+01 2.06 4.313291874e+00 1.352307342e+01 1.627116722e+01 2.08 3.518186563e+00 1.231210578e+01 1.498725005e+01 2.10 2.770373032e+00 1.116203118e+01 1.376365670e+01 2.12 2.067597763e+00 1.007025507e+01 1.259796814e+01 2.14 1.407705268e+00 9.034285944e+00 1.148785570e+01 2.16 7.886339814e-01 8.051731266e+00 1.043107771e+01 2.18 2.084123186e-01 7.120293685e+00 9.425476415e+00 2.20 -3.348450887e-01 6.237767339e+00 8.468974894e+00 2.22 -8.429410117e-01 5.402034309e+00 7.559574155e+00 2.24 -1.317599087e+00 4.611061223e+00 6.695350302e+00 2.26 -1.760467128e+00 3.862895981e+00 5.874451817e+00 2.28 -2.173120314e+00 3.155664615e+00 5.095096941e+00 2.30 -2.557064231e+00 2.487568269e+00 4.355571138e+00 2.32 -2.913737795e+00 1.856880291e+00 3.654224667e+00 2.34 -3.244516048e+00 1.261943447e+00 2.989470223e+00 2.36 -3.550712848e+00 7.011672344e-01 2.359780680e+00 2.38 -3.833583433e+00 1.730253013e-01 1.763686901e+00 2.40 -4.094326891e+00 -3.239470309e-01 1.199775637e+00 2.42 -4.334088524e+00 -7.911551557e-01 6.666874921e-01 2.44 -4.553962113e+00 -1.229947472e+00 1.631149713e-01 2.46 -4.754992087e+00 -1.641617593e+00 -3.121994107e-01 2.48 -4.938175612e+00 -2.027406462e+00 -7.604649476e-01 2.50 -5.104464584e+00 -2.388504398e+00 -1.182844497e+00 2.52 -5.254767543e+00 -2.726053051e+00 -1.580456170e+00 2.54 -5.389951510e+00 -3.041147292e+00 -1.954374967e+00 2.56 -5.510843748e+00 -3.334837028e+00 -2.305634347e+00 2.58 -5.618233448e+00 -3.608128945e+00 -2.635227745e+00 2.60 -5.712873349e+00 -3.861988186e+00 -2.944110038e+00 2.62 -5.795481286e+00 -4.097339969e+00 -3.233198951e+00 2.64 -5.866741682e+00 -4.315071136e+00 -3.503376422e+00 2.66 -5.927306974e+00 -4.516031649e+00 -3.755489909e+00 2.68 -5.977798977e+00 -4.701036027e+00 -3.990353658e+00 2.70 -6.018810203e+00 -4.870864729e+00 -4.208749923e+00 2.72 -6.050905110e+00 -5.026265480e+00 -4.411430140e+00 2.74 -6.074621315e+00 -5.167954557e+00 -4.599116062e+00 2.76 -6.090470747e+00 -5.296618012e+00 -4.772500856e+00 2.78 -6.098940757e+00 -5.412912862e+00 -4.932250151e+00 2.80 -6.100495179e+00 -5.517468225e+00 -5.079003064e+00 2.82 -6.095575352e+00 -5.610886415e+00 -5.213373172e+00 2.84 -6.084601097e+00 -5.693743998e+00 -5.335949464e+00 2.86 -6.067971651e+00 -5.766592805e+00 -5.447297250e+00 2.88 -6.046066570e+00 -5.829960906e+00 -5.547959043e+00 2.90 -6.019246584e+00 -5.884353553e+00 -5.638455403e+00 2.92 -5.987854428e+00 -5.930254077e+00 -5.719285760e+00 2.94 -5.952215633e+00 -5.968124759e+00 -5.790929196e+00 2.96 -5.912639278e+00 -5.998407667e+00 -5.853845213e+00 2.98 -5.869418641e+00 -6.021525457e+00 -5.908474458e+00 3.00 -5.822831982e+00 -6.037882147e+00 -5.955239438e+00 3.02 -5.773143729e+00 -6.047863860e+00 -5.994545192e+00 3.04 -5.720603874e+00 -6.051839542e+00 -6.026779959e+00 3.06 -5.665449588e+00 -6.050161646e+00 -6.052315801e+00 3.08 -5.607905527e+00 -6.043166798e+00 -6.071509221e+00 3.10 -5.548184399e+00 -6.031176430e+00 -6.084701748e+00 3.12 -5.486487501e+00 -6.014497394e+00 -6.092220508e+00 3.14 -5.423005240e+00 -5.993422551e+00 -6.094378766e+00 3.16 -5.357917624e+00 -5.968231337e+00 -6.091476459e+00 3.18 -5.291394742e+00 -5.939190308e+00 -6.083800700e+00 3.20 -5.223597213e+00 -5.906553664e+00 -6.071626273e+00 3.22 -5.154676626e+00 -5.870563751e+00 -6.055216099e+00 3.24 -5.084775957e+00 -5.831451549e+00 -6.034821699e+00 3.26 -5.014029966e+00 -5.789437134e+00 -6.010683625e+00 3.28 -4.942565583e+00 -5.744730129e+00 -5.983031890e+00 3.30 -4.870502269e+00 -5.697530133e+00 -5.952086370e+00 3.32 -4.797952375e+00 -5.648027135e+00 -5.918057201e+00 3.34 -4.725021470e+00 -5.596401914e+00 -5.881145155e+00 3.36 -4.651808667e+00 -5.542826420e+00 -5.841542007e+00 3.38 -4.578406930e+00 -5.487464141e+00 -5.799430883e+00 3.40 -4.504903367e+00 -5.430470462e+00 -5.754986604e+00 3.42 -4.431319101e+00 -5.371992996e+00 -5.708376007e+00 3.44 -4.355910202e+00 -5.312171921e+00 -5.659758262e+00 3.46 -4.276394645e+00 -5.251140285e+00 -5.609285176e+00 3.48 -4.203146695e+00 -5.189024314e+00 -5.557101482e+00 3.50 -4.130703420e+00 -5.125943701e+00 -5.503345121e+00 3.52 -4.058551466e+00 -5.062011881e+00 -5.448147515e+00 3.54 -3.986745061e+00 -4.997336303e+00 -5.391633825e+00 3.56 -3.915334499e+00 -4.932018688e+00 -5.333923203e+00 3.58 -3.844366333e+00 -4.866155270e+00 -5.275129032e+00 3.60 -3.773883566e+00 -4.799837041e+00 -5.215359165e+00 3.62 -3.703925831e+00 -4.733147055e+00 -5.154716141e+00 3.64 -3.634529562e+00 -4.665573398e+00 -5.093297407e+00 3.66 -3.565728157e+00 -4.594563268e+00 -5.031195524e+00 3.68 -3.497552140e+00 -4.524332793e+00 -4.968498366e+00 3.70 -3.430029307e+00 -4.457312575e+00 -4.905289314e+00 3.72 -3.363184871e+00 -4.390268799e+00 -4.841647442e+00 3.74 -3.297041600e+00 -4.323262243e+00 -4.777647694e+00 3.76 -3.231619948e+00 -4.256350017e+00 -4.713361057e+00 3.78 -3.166938180e+00 -4.189585733e+00 -4.648854725e+00 3.80 -3.103012490e+00 -4.123019656e+00 -4.584192259e+00 3.82 -3.039857117e+00 -4.056698861e+00 -4.519433742e+00 3.84 -2.977484455e+00 -3.990667377e+00 -4.454635922e+00 3.86 -2.915905153e+00 -3.924966321e+00 -4.389852357e+00 3.88 -2.855128218e+00 -3.859634041e+00 -4.325133551e+00 3.90 -2.795161107e+00 -3.794706239e+00 -4.260527083e+00 3.92 -2.736009821e+00 -3.730216092e+00 -4.196077737e+00 3.94 -2.677678984e+00 -3.666194376e+00 -4.131827619e+00 3.96 -2.620171935e+00 -3.602669578e+00 -4.067816276e+00 3.98 -2.563490794e+00 -3.539668001e+00 -4.004080807e+00 4.00 -2.507636550e+00 -3.477213872e+00 -3.940655974e+00 4.02 -2.452609118e+00 -3.415329444e+00 -3.877574301e+00 4.04 -2.398407420e+00 -3.354035085e+00 -3.814866175e+00 4.06 -2.345029438e+00 -3.293349379e+00 -3.752559944e+00 4.08 -2.292472282e+00 -3.233289205e+00 -3.690682009e+00 4.10 -2.240732247e+00 -3.173869829e+00 -3.629256907e+00 4.12 -2.189804868e+00 -3.115104982e+00 -3.568307404e+00 4.14 -2.139684972e+00 -3.057006938e+00 -3.507854569e+00 4.16 -2.090366730e+00 -2.999586587e+00 -3.447917857e+00 4.18 -2.041843702e+00 -2.942853508e+00 -3.388511883e+00 4.20 -1.994108887e+00 -2.886816037e+00 -3.329205890e+00 4.22 -1.947154763e+00 -2.831481331e+00 -3.267969673e+00 4.24 -1.900973328e+00 -2.776855431e+00 -3.205281520e+00 4.26 -1.855556141e+00 -2.722943323e+00 -3.148364724e+00 4.28 -1.810894358e+00 -2.669748994e+00 -3.092207610e+00 4.30 -1.766978769e+00 -2.617275487e+00 -3.036649639e+00 4.32 -1.723799829e+00 -2.565524952e+00 -2.981700282e+00 4.34 -1.681347692e+00 -2.514498700e+00 -2.927367964e+00 4.36 -1.639612242e+00 -2.464197247e+00 -2.873660113e+00 4.38 -1.598583122e+00 -2.414620359e+00 -2.820583214e+00 4.40 -1.558249759e+00 -2.365767099e+00 -2.768142852e+00 4.42 -1.518601395e+00 -2.317635870e+00 -2.716343762e+00 4.44 -1.479627110e+00 -2.270224447e+00 -2.665189870e+00 4.46 -1.441315844e+00 -2.223530025e+00 -2.614684337e+00 4.48 -1.403656424e+00 -2.177549247e+00 -2.564829600e+00 4.50 -1.366637585e+00 -2.132278245e+00 -2.515627408e+00 4.52 -1.330247989e+00 -2.087712669e+00 -2.467078862e+00 4.54 -1.294476248e+00 -2.043847721e+00 -2.419184450e+00 4.56 -1.259310943e+00 -2.000678183e+00 -2.371944081e+00 4.58 -1.224740643e+00 -1.958198448e+00 -2.325357115e+00 4.60 -1.190753921e+00 -1.916402544e+00 -2.279422400e+00 4.62 -1.157339376e+00 -1.875284166e+00 -2.234138297e+00 4.64 -1.124485647e+00 -1.834836695e+00 -2.189502710e+00 4.66 -1.092181431e+00 -1.795053223e+00 -2.145513116e+00 4.68 -1.060415499e+00 -1.755926579e+00 -2.102166587e+00 4.70 -1.029176713e+00 -1.717449346e+00 -2.059459819e+00 4.72 -9.984540388e-01 -1.679613885e+00 -2.017389154e+00 4.74 -9.682365672e-01 -1.642412352e+00 -1.975950604e+00 4.76 -9.385135245e-01 -1.605836717e+00 -1.935139871e+00 4.78 -9.092742898e-01 -1.569878785e+00 -1.894952370e+00 4.80 -8.805084100e-01 -1.534530208e+00 -1.855383251e+00 4.82 -8.522045999e-01 -1.499782502e+00 -1.816427412e+00 4.84 -8.189319362e-01 -1.465627067e+00 -1.778079524e+00 4.86 -7.160940514e-01 -1.432055195e+00 -1.740334043e+00 4.88 -2.842878209e-01 -1.399058088e+00 -1.703185233e+00 4.90 -2.330017419e-01 -1.366626871e+00 -1.666627173e+00 4.92 -2.225456394e-01 -1.334752602e+00 -1.630653783e+00 4.94 -2.123738172e-01 -1.303426287e+00 -1.595258828e+00 4.96 -2.024803006e-01 -1.272638890e+00 -1.560435941e+00 4.98 -1.928592037e-01 -1.242381345e+00 -1.526178628e+00 5.00 -1.835047285e-01 -1.212644565e+00 -1.492480287e+00 5.02 -1.744111631e-01 -1.183419453e+00 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