# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = H3W # 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 1.979833582e+02 nan nan 0.88 1.781160266e+02 nan nan 0.90 1.596126254e+02 nan nan 0.92 1.424472541e+02 nan nan 0.94 1.268112245e+02 nan nan 0.96 1.126195602e+02 nan nan 0.98 9.970211629e+01 1.598863383e+02 1.788610636e+02 1.00 8.796084035e+01 1.448360794e+02 1.616168868e+02 1.02 7.730644912e+01 1.310237926e+02 1.458778158e+02 1.04 6.766473728e+01 1.182883819e+02 1.316944043e+02 1.06 5.893371940e+01 1.064755129e+02 1.188897602e+02 1.08 5.099164107e+01 9.546994199e+01 1.073268110e+02 1.10 4.373063636e+01 8.522364174e+01 9.684878992e+01 1.12 3.705334692e+01 7.568794124e+01 8.725058651e+01 1.14 3.090833517e+01 6.681743686e+01 7.838678097e+01 1.16 2.528086796e+01 5.860048689e+01 7.014129922e+01 1.18 2.017335360e+01 5.099538186e+01 6.243635104e+01 1.20 1.556408398e+01 4.396707847e+01 5.525250115e+01 1.22 1.141410712e+01 3.748685301e+01 4.856219065e+01 1.24 7.675889711e+00 3.153439558e+01 4.231780355e+01 1.26 4.312296971e+00 2.611047286e+01 3.648552749e+01 1.28 1.289629870e+00 2.117004200e+01 3.105205689e+01 1.30 -1.419507655e+00 1.666789155e+01 2.600957812e+01 1.32 -3.824979280e+00 1.256560693e+01 2.138180708e+01 1.34 -5.941090347e+00 8.830863745e+00 1.717670818e+01 1.36 -7.809556238e+00 5.437394937e+00 1.333516847e+01 1.38 -9.463588831e+00 2.366020228e+00 9.815138992e+00 1.40 -1.092680571e+01 -3.963671268e-01 6.592335847e+00 1.42 -1.221846820e+01 -2.865287846e+00 3.642910014e+00 1.44 -1.335500282e+01 -5.059278404e+00 9.561371537e-01 1.46 -1.435238363e+01 -6.997296192e+00 -1.480582541e+00 1.48 -1.522224899e+01 -8.699574176e+00 -3.682871554e+00 1.50 -1.597205294e+01 -1.018920587e+01 -5.664653431e+00 1.52 -1.658943349e+01 -1.149527811e+01 -7.439056903e+00 1.54 -1.706555956e+01 -1.263917273e+01 -9.018555433e+00 1.56 -1.742320951e+01 -1.363786624e+01 -1.041876991e+01 1.58 -1.768759486e+01 -1.450540344e+01 -1.165620165e+01 1.60 -1.787110859e+01 -1.524283278e+01 -1.274796386e+01 1.62 -1.798256934e+01 -1.583634826e+01 -1.370548171e+01 1.64 -1.802968108e+01 -1.629571288e+01 -1.453668385e+01 1.66 -1.802385026e+01 -1.665893113e+01 -1.524985486e+01 1.68 -1.797661839e+01 -1.695304822e+01 -1.585347405e+01 1.70 -1.789895570e+01 -1.719276804e+01 -1.635617511e+01 1.72 -1.780207136e+01 -1.739084221e+01 -1.676667601e+01 1.74 -1.769665311e+01 -1.755884971e+01 -1.709739396e+01 1.76 -1.759136102e+01 -1.769404911e+01 -1.735951769e+01 1.78 -1.749320179e+01 -1.779342916e+01 -1.756084141e+01 1.80 -1.740610707e+01 -1.785828781e+01 -1.770770136e+01 1.82 -1.731194191e+01 -1.789047387e+01 -1.780642614e+01 1.84 -1.720668457e+01 -1.789326404e+01 -1.786089199e+01 1.86 -1.709084807e+01 -1.786905367e+01 -1.786936546e+01 1.88 -1.696453269e+01 -1.781982379e+01 -1.783323507e+01 1.90 -1.682781050e+01 -1.774750557e+01 -1.776681229e+01 1.92 -1.668078004e+01 -1.765453471e+01 -1.768650216e+01 1.94 -1.652472317e+01 -1.754663742e+01 -1.760215388e+01 1.96 -1.636085801e+01 -1.743013094e+01 -1.751983955e+01 1.98 -1.618931420e+01 -1.730943094e+01 -1.744488486e+01 2.00 -1.601022212e+01 -1.718902200e+01 -1.738256156e+01 2.02 -1.582375118e+01 -1.706710220e+01 -1.732866327e+01 2.04 -1.563012275e+01 -1.693528051e+01 -1.726838746e+01 2.06 -1.542953631e+01 -1.679437812e+01 -1.720032175e+01 2.08 -1.522214122e+01 -1.664567636e+01 -1.712361668e+01 2.10 -1.500819304e+01 -1.649055900e+01 -1.703753984e+01 2.12 -1.478827896e+01 -1.633049699e+01 -1.694200235e+01 2.14 -1.456328853e+01 -1.616691993e+01 -1.683679339e+01 2.16 -1.433434443e+01 -1.600085328e+01 -1.672150288e+01 2.18 -1.410301145e+01 -1.583316309e+01 -1.659569407e+01 2.20 -1.387113413e+01 -1.566378360e+01 -1.645894743e+01 2.22 -1.364081306e+01 -1.549224466e+01 -1.631124667e+01 2.24 -1.341436784e+01 -1.531828670e+01 -1.615360865e+01 2.26 -1.319325316e+01 -1.514174996e+01 -1.598699082e+01 2.28 -1.297699879e+01 -1.496248887e+01 -1.581195425e+01 2.30 -1.276485338e+01 -1.478038007e+01 -1.562909531e+01 2.32 -1.255604294e+01 -1.459553699e+01 -1.543906966e+01 2.34 -1.234976739e+01 -1.440840506e+01 -1.524260092e+01 2.36 -1.214520073e+01 -1.421961600e+01 -1.504049855e+01 2.38 -1.194162781e+01 -1.403011629e+01 -1.483387928e+01 2.40 -1.173894943e+01 -1.384029830e+01 -1.462419023e+01 2.42 -1.153744397e+01 -1.365038099e+01 -1.441299877e+01 2.44 -1.133749635e+01 -1.346063650e+01 -1.420199299e+01 2.46 -1.113958314e+01 -1.327139984e+01 -1.399295186e+01 2.48 -1.094389388e+01 -1.308312893e+01 -1.378724966e+01 2.50 -1.075047755e+01 -1.289641679e+01 -1.358605172e+01 2.52 -1.055918754e+01 -1.271169100e+01 -1.339027594e+01 2.54 -1.037024800e+01 -1.252840088e+01 -1.319939808e+01 2.56 -1.018321857e+01 -1.234570548e+01 -1.301254026e+01 2.58 -9.996678095e+00 -1.216287583e+01 -1.282905065e+01 2.60 -9.817618876e+00 -1.197962039e+01 -1.264838041e+01 2.62 -9.638086960e+00 -1.179570837e+01 -1.246995851e+01 2.64 -9.455540882e+00 -1.161087790e+01 -1.229318927e+01 2.66 -9.270012113e+00 -1.142485679e+01 -1.211748005e+01 2.68 -9.082948650e+00 -1.123760040e+01 -1.194260744e+01 2.70 -8.900006739e+00 -1.104929257e+01 -1.176859737e+01 2.72 -8.723774671e+00 -1.086012797e+01 -1.159557943e+01 2.74 -8.554138026e+00 -1.067111138e+01 -1.142423099e+01 2.76 -8.390002903e+00 -1.048031173e+01 -1.125488529e+01 2.78 -8.229881398e+00 -1.029274417e+01 -1.108742536e+01 2.80 -8.072600276e+00 -1.010818410e+01 -1.092167920e+01 2.82 -7.917476936e+00 -9.919172568e+00 -1.075743600e+01 2.84 -7.763916709e+00 -9.726041987e+00 -1.059445220e+01 2.86 -7.611625501e+00 -9.530573782e+00 -1.043258595e+01 2.88 -7.460639100e+00 -9.339523998e+00 -1.027179171e+01 2.90 -7.311004715e+00 -9.157343124e+00 -1.011200553e+01 2.92 -7.162765909e+00 -8.984216440e+00 -9.953139934e+00 2.94 -7.015962313e+00 -8.818895800e+00 -9.795083060e+00 2.96 -6.870651801e+00 -8.659905362e+00 -9.637697463e+00 2.98 -6.726837226e+00 -8.505891426e+00 -9.480877867e+00 3.00 -6.584426023e+00 -8.355612832e+00 -9.324555193e+00 3.02 -6.443317612e+00 -8.207930726e+00 -9.168703981e+00 3.04 -6.303404214e+00 -8.062231529e+00 -9.013101453e+00 3.06 -6.164571262e+00 -7.918087809e+00 -8.857682721e+00 3.08 -6.026697098e+00 -7.775075412e+00 -8.702596616e+00 3.10 -5.889651777e+00 -7.632748909e+00 -8.547012880e+00 3.12 -5.753292198e+00 -7.490696400e+00 -8.389435514e+00 3.14 -5.617547867e+00 -7.348774180e+00 -8.234411229e+00 3.16 -5.482659271e+00 -7.207033266e+00 -8.081538687e+00 3.18 -5.348839616e+00 -7.065545247e+00 -7.926670586e+00 3.20 -5.216113442e+00 -6.924380541e+00 -7.769678213e+00 3.22 -5.084491172e+00 -6.783608315e+00 -7.610655166e+00 3.24 -4.953983367e+00 -6.643296381e+00 -7.450258762e+00 3.26 -4.824600858e+00 -6.503511124e+00 -7.289431464e+00 3.28 -4.696354606e+00 -6.364317256e+00 -7.131306328e+00 3.30 -4.569255860e+00 -6.225773480e+00 -6.977754995e+00 3.32 -4.443316110e+00 -6.087906474e+00 -6.829315791e+00 3.34 -4.318547025e+00 -5.950932488e+00 -6.685764691e+00 3.36 -4.194960663e+00 -5.815227033e+00 -6.546643729e+00 3.38 -4.072569277e+00 -5.680893615e+00 -6.411442522e+00 3.40 -3.951385437e+00 -5.547913095e+00 -6.279661640e+00 3.42 -3.831422099e+00 -5.416263228e+00 -6.150837273e+00 3.44 -3.712692602e+00 -5.285919007e+00 -6.024535982e+00 3.46 -3.595210331e+00 -5.156852297e+00 -5.900339892e+00 3.48 -3.478989516e+00 -5.029031654e+00 -5.777840661e+00 3.50 -3.364044667e+00 -4.902422141e+00 -5.656777879e+00 3.52 -3.250390474e+00 -4.776993963e+00 -5.537000537e+00 3.54 -3.138042164e+00 -4.652751494e+00 -5.418409566e+00 3.56 -3.027015762e+00 -4.529708557e+00 -5.300919212e+00 3.58 -2.917327981e+00 -4.407879284e+00 -5.184443843e+00 3.60 -2.808995475e+00 -4.287278495e+00 -5.068897950e+00 3.62 -2.702036373e+00 -4.167919880e+00 -4.954209786e+00 3.64 -2.596465345e+00 -4.049822951e+00 -4.840354891e+00 3.66 -2.492305751e+00 -3.932996859e+00 -4.727319017e+00 3.68 -2.389590907e+00 -3.817455173e+00 -4.615088068e+00 3.70 -2.288270730e+00 -3.703287702e+00 -4.503648170e+00 3.72 -2.188482943e+00 -3.590317563e+00 -4.392985512e+00 3.74 -2.090308614e+00 -3.478686381e+00 -4.283086455e+00 3.76 -1.993336626e+00 -3.368612113e+00 -4.173937688e+00 3.78 -1.897862021e+00 -3.260602617e+00 -4.065525869e+00 3.80 -1.804068866e+00 -3.152545292e+00 -3.957837297e+00 3.82 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-2.184443473e+00 4.18 -1.717424694e-01 -1.400554903e+00 -2.096623602e+00 4.20 -1.247193405e-01 -1.340740439e+00 -2.009759330e+00 4.22 -8.738802141e-02 -1.282828537e+00 -1.924029595e+00 4.24 -5.855124495e-02 -1.226398526e+00 -1.839597072e+00 4.26 -3.700886189e-02 -1.171280795e+00 -1.756921193e+00 4.28 -2.160567183e-02 -1.117993281e+00 -1.676989921e+00 4.30 -1.124633412e-02 -1.064886461e+00 -1.597329691e+00 4.32 -4.891191057e-03 -1.009369239e+00 -1.514053858e+00 4.34 -1.543031428e-03 -9.530867844e-01 -1.429630177e+00 4.36 -2.316365516e-04 -9.021614499e-01 -1.353242175e+00 4.38 -3.871744630e-07 -8.590166653e-01 -1.288524998e+00 4.40 0.000000000e+00 -8.185632844e-01 -1.227844927e+00 4.42 0.000000000e+00 -7.760993996e-01 -1.164149099e+00 4.44 0.000000000e+00 -7.295330940e-01 -1.094299641e+00 4.46 0.000000000e+00 -6.801487097e-01 -1.020223064e+00 4.48 0.000000000e+00 -6.273684666e-01 -9.410527000e-01 4.50 0.000000000e+00 -5.711504428e-01 -8.567256642e-01 4.52 0.000000000e+00 -5.121340230e-01 -7.682010345e-01 4.54 0.000000000e+00 -4.506988080e-01 -6.760482120e-01 4.56 0.000000000e+00 -3.876646128e-01 -5.814969191e-01 4.58 0.000000000e+00 -3.266925382e-01 -4.900388072e-01 4.60 0.000000000e+00 -2.701646460e-01 -4.052469689e-01 4.62 0.000000000e+00 -2.193726788e-01 -3.290590182e-01 4.64 0.000000000e+00 -1.748558761e-01 -2.622838141e-01 4.66 0.000000000e+00 -1.366549624e-01 -2.049824436e-01 4.68 0.000000000e+00 -1.044982791e-01 -1.567474187e-01 4.70 0.000000000e+00 -7.793390799e-02 -1.169008620e-01 4.72 0.000000000e+00 -5.641966617e-02 -8.462949925e-02 4.74 0.000000000e+00 -3.938103465e-02 -5.907155198e-02 4.76 0.000000000e+00 -2.624541517e-02 -3.936812276e-02 4.78 0.000000000e+00 -1.645959598e-02 -2.468939397e-02 4.80 0.000000000e+00 -9.495943419e-03 -1.424391513e-02 4.82 0.000000000e+00 -4.851624176e-03 -7.277436263e-03 4.84 0.000000000e+00 -2.044102689e-03 -3.066154033e-03 4.86 0.000000000e+00 -6.052493037e-04 -9.078739555e-04 4.88 0.000000000e+00 -7.563717082e-05 -1.134557562e-04 4.90 0.000000000e+00 2.703444409e-10 4.055166613e-10 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 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