# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = Zr # 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 2023-04-18 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan 1.015809797e+03 nan nan nan nan 0.84 nan nan nan nan nan 8.528835565e+02 nan nan nan nan 0.86 nan nan nan nan nan 7.108786876e+02 nan nan 7.903906657e+02 nan 0.88 nan nan nan nan nan 5.980829073e+02 nan nan 6.560468895e+02 nan 0.90 nan nan nan nan nan 5.252979910e+02 nan nan 5.535443051e+02 nan 0.92 nan nan nan nan nan 4.650673286e+02 nan nan 4.765288132e+02 nan 0.94 nan 7.209010734e+02 nan nan nan 4.077222861e+02 8.163583493e+02 nan 4.117159476e+02 8.027967729e+02 0.96 nan 5.918094370e+02 nan nan nan 3.519728671e+02 6.835074353e+02 nan 3.494338181e+02 6.567278113e+02 0.98 nan 4.801935017e+02 nan nan nan 3.029871605e+02 5.589265780e+02 nan 2.910515450e+02 5.570836521e+02 1.00 nan 3.856591025e+02 nan nan nan 2.604613391e+02 4.551021187e+02 nan 2.394206401e+02 4.769017232e+02 1.02 nan 3.088102516e+02 7.417114569e+02 nan nan 2.262383854e+02 3.701754029e+02 nan 1.940501152e+02 4.080269328e+02 1.04 nan 2.422378540e+02 6.212238280e+02 nan nan 1.966349694e+02 3.027156197e+02 7.047463661e+02 1.569587815e+02 3.567569416e+02 1.06 7.158492280e+02 1.929419359e+02 5.244216384e+02 6.860105304e+02 6.771602926e+02 1.716984765e+02 2.527559892e+02 5.924575713e+02 1.273761293e+02 3.075137010e+02 1.08 5.995776673e+02 1.520964916e+02 4.384659859e+02 5.660006192e+02 5.567669748e+02 1.507060896e+02 2.176668795e+02 4.807136872e+02 1.040320973e+02 2.541758019e+02 1.10 4.871908675e+02 1.187316505e+02 3.577188645e+02 4.726902961e+02 4.674459307e+02 1.306903758e+02 1.869262798e+02 3.819647202e+02 8.568366089e+01 2.004927379e+02 1.12 3.898843190e+02 8.868577588e+01 2.886589593e+02 3.938732835e+02 3.928850034e+02 1.116008536e+02 1.536515080e+02 3.024359184e+02 7.075243424e+01 1.531334237e+02 1.14 3.066305048e+02 6.612035824e+01 2.227321727e+02 3.219326531e+02 3.265445906e+02 9.467060984e+01 1.197482695e+02 2.376779568e+02 5.839047446e+01 1.169954702e+02 1.16 2.412473353e+02 5.069379540e+01 1.652724789e+02 2.583720367e+02 2.657424648e+02 8.035294106e+01 8.945066735e+01 1.851883484e+02 4.839287501e+01 9.058000238e+01 1.18 1.887152307e+02 3.852043941e+01 1.231637954e+02 2.022350255e+02 2.085473956e+02 6.878184418e+01 6.466112930e+01 1.449948394e+02 4.054847317e+01 6.939761023e+01 1.20 1.493555599e+02 3.001250032e+01 9.856604812e+01 1.556155296e+02 1.589079134e+02 5.990677249e+01 4.546399293e+01 1.154019763e+02 3.417364998e+01 5.247329596e+01 1.22 1.230064165e+02 2.284707725e+01 8.085920746e+01 1.201141787e+02 1.203024515e+02 5.264916297e+01 3.056581931e+01 9.428108087e+01 2.865660492e+01 3.953119235e+01 1.24 1.002605813e+02 1.572686692e+01 6.724646710e+01 9.292252961e+01 9.117873389e+01 4.655216451e+01 1.907718526e+01 7.592828779e+01 2.324799983e+01 2.999479970e+01 1.26 8.068719547e+01 1.023258646e+01 5.496827939e+01 7.257463546e+01 6.940194770e+01 4.069749933e+01 1.143825620e+01 6.024665173e+01 1.845923624e+01 2.376128349e+01 1.28 6.379296688e+01 6.953758313e+00 4.657509581e+01 5.615273026e+01 5.201054319e+01 3.559870525e+01 7.006878659e+00 4.640114123e+01 1.489313145e+01 1.930396029e+01 1.30 4.923831642e+01 4.055471481e+00 3.838055909e+01 4.268283407e+01 3.843328604e+01 3.126080351e+01 5.078076318e+00 3.384793022e+01 1.239196314e+01 1.577447467e+01 1.32 3.501346592e+01 1.561583920e+00 2.808477119e+01 3.146759361e+01 2.841520640e+01 2.736523043e+01 4.777049877e+00 2.245895934e+01 1.112279006e+01 1.152876001e+01 1.34 2.319957971e+01 1.292862743e-01 1.796856467e+01 2.300380491e+01 2.207178115e+01 2.404508118e+01 4.689088137e+00 1.317692976e+01 1.075226398e+01 7.530005674e+00 1.36 1.469507263e+01 -4.927762531e-01 9.495711772e+00 1.710488156e+01 1.793843867e+01 2.132017152e+01 4.071888313e+00 6.950187519e+00 1.068843680e+01 4.436884479e+00 1.38 9.084002227e+00 -1.397936713e+00 3.828841636e+00 1.289019902e+01 1.488369591e+01 1.929474143e+01 3.083418748e+00 2.706706643e+00 1.086242869e+01 2.815050639e+00 1.40 3.863189733e+00 -2.246408795e+00 4.465412861e-01 9.007601750e+00 1.172984592e+01 1.795342153e+01 2.158498240e+00 -1.940745727e-01 1.118320300e+01 2.837139930e+00 1.42 -1.660792087e-01 -2.606116980e+00 -2.336081664e+00 5.137968956e+00 7.926617580e+00 1.703553966e+01 1.689292611e+00 -1.675890535e+00 1.151623899e+01 4.299160538e+00 1.44 -2.357386678e+00 -2.183677700e+00 -4.395193694e+00 2.040558562e+00 4.409993578e+00 1.646849900e+01 1.571871414e+00 -2.062541808e+00 1.171518906e+01 5.709569643e+00 1.46 -2.374200939e+00 -1.310503519e+00 -5.517880378e+00 -1.628272200e-01 1.461497352e+00 1.618944533e+01 1.723171547e+00 -1.702305135e+00 1.175571033e+01 6.894670392e+00 1.48 -8.595351038e-01 -6.573664479e-01 -6.245838404e+00 -1.420055559e+00 -6.700146910e-01 1.589399002e+01 2.203183172e+00 -1.029311548e+00 1.172002089e+01 7.890711104e+00 1.50 -2.062045112e-01 -2.331285571e-01 -6.343237499e+00 -2.435498899e+00 -2.426370624e+00 1.560464144e+01 2.872590229e+00 -8.834235625e-01 1.156861150e+01 8.379962957e+00 1.52 6.802379318e-03 1.615671589e-01 -5.523672784e+00 -2.941996316e+00 -3.535381133e+00 1.535576695e+01 3.647428621e+00 -8.609415874e-01 1.128409967e+01 8.598519709e+00 1.54 4.202103434e-02 6.286154084e-01 -3.680705220e+00 -3.050251197e+00 -4.080812577e+00 1.515688185e+01 4.443134789e+00 -1.039936690e+00 1.092228706e+01 8.704439942e+00 1.56 -4.149990233e-01 1.144588364e+00 -1.501893189e+00 -2.912745669e+00 -4.117308885e+00 1.495718769e+01 4.871282563e+00 -1.132917797e+00 1.052580285e+01 8.727414485e+00 1.58 -9.649112474e-01 1.654231279e+00 -4.127947648e-02 -2.744782441e+00 -4.045116397e+00 1.459215277e+01 4.935504414e+00 -1.230841789e+00 1.004245770e+01 8.758156299e+00 1.60 -1.289114890e+00 1.939947358e+00 7.920807799e-01 -2.461254606e+00 -3.800815374e+00 1.408219844e+01 4.827237838e+00 -1.385551843e+00 9.495461770e+00 8.828598634e+00 1.62 -1.692052273e+00 1.953741375e+00 1.230985167e+00 -2.175895698e+00 -3.421036732e+00 1.345786699e+01 4.679348054e+00 -1.592947555e+00 8.947004501e+00 8.784609615e+00 1.64 -2.083044421e+00 1.790290908e+00 1.288246337e+00 -1.804045597e+00 -2.808294661e+00 1.270291885e+01 4.562930972e+00 -1.679176610e+00 8.417023099e+00 8.635454013e+00 1.66 -2.227611748e+00 1.545865414e+00 1.025795458e+00 -1.276963112e+00 -1.908403864e+00 1.181926810e+01 4.480102288e+00 -1.497930500e+00 7.850623463e+00 8.451087040e+00 1.68 -2.019926626e+00 1.286211291e+00 6.498116765e-01 -6.872946441e-01 -8.266752714e-01 1.083949803e+01 4.384449450e+00 -1.116243502e+00 7.204429728e+00 8.286362510e+00 1.70 -1.771748366e+00 1.047826859e+00 3.170764911e-01 -1.289252402e-01 3.142254217e-01 9.790213652e+00 4.272167263e+00 -7.295681775e-01 6.462968497e+00 8.065060209e+00 1.72 -1.453117732e+00 8.430916382e-01 1.270279273e-01 3.388228582e-01 1.286542561e+00 8.693992946e+00 4.152347381e+00 -3.227752435e-01 5.637154339e+00 7.822916912e+00 1.74 -9.756900042e-01 6.216266795e-01 1.242361829e-01 6.783980942e-01 1.897506134e+00 7.570742493e+00 3.992001880e+00 7.101327955e-02 4.763824064e+00 7.629477185e+00 1.76 -2.990856746e-01 3.678473336e-01 3.086520992e-01 9.735875871e-01 2.247429116e+00 6.438175767e+00 3.820735511e+00 4.880970613e-01 3.876922551e+00 7.548425955e+00 1.78 3.760889726e-01 9.175087850e-02 5.158234772e-01 1.177345354e+00 2.348182407e+00 5.302689743e+00 3.680644072e+00 8.024925454e-01 2.999918488e+00 7.514575697e+00 1.80 7.827930927e-01 -1.909726393e-01 5.698207558e-01 1.206402765e+00 2.184582741e+00 4.169844644e+00 3.580147610e+00 9.753224242e-01 2.134576707e+00 7.354262495e+00 1.82 1.013084063e+00 -4.607038128e-01 5.441436719e-01 1.150920000e+00 1.869374882e+00 3.059730222e+00 3.542577562e+00 1.077953203e+00 1.302095444e+00 7.061149771e+00 1.84 1.145687031e+00 -7.090024819e-01 4.910631055e-01 1.068265254e+00 1.486034415e+00 1.987151955e+00 3.550427086e+00 1.155523778e+00 5.137803843e-01 6.638695253e+00 1.86 1.235783560e+00 -9.330333341e-01 4.381196384e-01 9.292014541e-01 1.028110968e+00 9.618506017e-01 3.582203784e+00 1.227455466e+00 -2.291164122e-01 6.096744332e+00 1.88 1.308350549e+00 -1.132776761e+00 3.802809422e-01 7.743989750e-01 5.689480143e-01 -1.137494782e-02 3.564940474e+00 1.290642579e+00 -9.175308576e-01 5.436328444e+00 1.90 1.350274220e+00 -1.319258792e+00 2.703514412e-01 6.330985263e-01 1.755622610e-01 -9.325748320e-01 3.458965902e+00 1.323291457e+00 -1.549663687e+00 4.611939352e+00 1.92 1.367472241e+00 -1.486977253e+00 1.333205934e-01 5.271831098e-01 -1.170957939e-01 -1.794156572e+00 3.254115782e+00 1.318285077e+00 -2.129754333e+00 3.661215887e+00 1.94 1.358642981e+00 -1.629847169e+00 -1.486308302e-02 4.606669830e-01 -3.025127737e-01 -2.590165032e+00 2.946449806e+00 1.258117179e+00 -2.665963992e+00 2.639021886e+00 1.96 1.318580819e+00 -1.766866045e+00 -1.747779909e-01 4.237515293e-01 -3.959623227e-01 -3.317825594e+00 2.524369479e+00 1.129109141e+00 -3.168467849e+00 1.598808680e+00 1.98 1.247473185e+00 -1.916829898e+00 -3.559441275e-01 3.934971643e-01 -4.304511261e-01 -3.977467208e+00 1.987928072e+00 9.424896278e-01 -3.647123300e+00 5.868364784e-01 2.00 1.159077996e+00 -2.112524992e+00 -5.671971964e-01 3.642247160e-01 -4.262484722e-01 -4.572079620e+00 1.355102532e+00 6.916729867e-01 -4.107729779e+00 -3.615224208e-01 2.02 1.001276460e+00 -2.360250177e+00 -8.067864043e-01 2.987303586e-01 -4.172159615e-01 -5.106559523e+00 6.480643449e-01 3.690474490e-01 -4.551774779e+00 -1.223301426e+00 2.04 7.401004108e-01 -2.660908764e+00 -1.054235432e+00 1.781248536e-01 -4.189825781e-01 -5.586750660e+00 -1.090272372e-01 -5.243479605e-03 -4.980907393e+00 -1.987568858e+00 2.06 4.012058084e-01 -3.011366573e+00 -1.271515194e+00 1.498125075e-02 -4.312004479e-01 -6.018418429e+00 -8.924161139e-01 -4.080880307e-01 -5.396229446e+00 -2.653708695e+00 2.08 9.925288822e-03 -3.405346671e+00 -1.435507770e+00 -1.833627624e-01 -4.631952254e-01 -6.406314005e+00 -1.685591592e+00 -8.197979639e-01 -5.797160153e+00 -3.228978189e+00 2.10 -4.105478642e-01 -3.834410492e+00 -1.521131278e+00 -4.043461699e-01 -5.123800227e-01 -6.753472192e+00 -2.467872383e+00 -1.224557375e+00 -6.185247124e+00 -3.725904732e+00 2.12 -8.403392165e-01 -4.288937055e+00 -1.537465646e+00 -6.415761843e-01 -5.785595924e-01 -7.059113365e+00 -3.223398650e+00 -1.610998240e+00 -6.562637413e+00 -4.159921478e+00 2.14 -1.263436002e+00 -4.759034400e+00 -1.532720419e+00 -8.913548235e-01 -6.626681039e-01 -7.322966345e+00 -3.927599191e+00 -1.984876180e+00 -6.931747488e+00 -4.547440459e+00 2.16 -1.667732799e+00 -5.235335845e+00 -1.532773083e+00 -1.144135270e+00 -7.596485861e-01 -7.547796688e+00 -4.562574107e+00 -2.346059478e+00 -7.294893956e+00 -4.904355088e+00 2.18 -2.055547154e+00 -5.709647459e+00 -1.561473445e+00 -1.399215809e+00 -8.707401773e-01 -7.736117537e+00 -5.119161796e+00 -2.690584618e+00 -7.651653805e+00 -5.237790512e+00 2.20 -2.428948039e+00 -6.175423288e+00 -1.639160818e+00 -1.656111401e+00 -9.971047137e-01 -7.890237117e+00 -5.596123804e+00 -3.016074139e+00 -7.999033543e+00 -5.549131596e+00 2.22 -2.783732173e+00 -6.628052868e+00 -1.781500889e+00 -1.909919423e+00 -1.135022941e+00 -8.012345896e+00 -5.998593476e+00 -3.321361413e+00 -8.333063407e+00 -5.843398389e+00 2.24 -3.117482564e+00 -7.064952604e+00 -1.998750689e+00 -2.163913851e+00 -1.294743694e+00 -8.104625497e+00 -6.336177857e+00 -3.606198520e+00 -8.651549721e+00 -6.126303275e+00 2.26 -3.429109465e+00 -7.485622787e+00 -2.295461269e+00 -2.425817530e+00 -1.493430336e+00 -8.169363296e+00 -6.621066563e+00 -3.878443653e+00 -8.953738287e+00 -6.403826725e+00 2.28 -3.718456676e+00 -7.893056528e+00 -2.670598425e+00 -2.695910246e+00 -1.732244445e+00 -8.209054296e+00 -6.866406188e+00 -4.149307615e+00 -9.236478205e+00 -6.681801761e+00 2.30 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