# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Allera-A-Ribeiro-F-Perez-M-Rodney-D--Fe-C # implementation = 2022--Allera-A--Fe-C--LAMMPS--ipr1 # composition = CFe3 # 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 2023-05-19 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 6.166308667e+02 nan nan 0.88 5.547309677e+02 nan nan 0.90 4.989440099e+02 nan nan 0.92 4.489499731e+02 nan nan 0.94 4.043025643e+02 nan nan 0.96 3.644770287e+02 5.519413396e+02 6.295751199e+02 0.98 3.289680859e+02 5.013488541e+02 5.722260602e+02 1.00 2.972455573e+02 4.556254931e+02 5.205482780e+02 1.02 2.688054561e+02 4.142578829e+02 4.739047409e+02 1.04 2.432635597e+02 3.765342049e+02 4.317812808e+02 1.06 2.202794676e+02 3.420013657e+02 3.937802505e+02 1.08 1.994951009e+02 3.104603170e+02 3.594823961e+02 1.10 1.806021061e+02 2.820239407e+02 3.284602903e+02 1.12 1.633322716e+02 2.564865365e+02 3.003889245e+02 1.14 1.475186176e+02 2.335610021e+02 2.748699863e+02 1.16 1.331044784e+02 2.129496163e+02 2.513449375e+02 1.18 1.200277053e+02 1.943699729e+02 2.295457139e+02 1.20 1.081700690e+02 1.775426220e+02 2.094246359e+02 1.22 9.745093222e+01 1.621795605e+02 1.910496752e+02 1.24 8.779620906e+01 1.480627420e+02 1.743021385e+02 1.26 7.918233615e+01 1.350505806e+02 1.590814339e+02 1.28 7.143668082e+01 1.230572749e+02 1.452633379e+02 1.30 6.438779915e+01 1.120336749e+02 1.327130041e+02 1.32 5.795229631e+01 1.019245311e+02 1.212988551e+02 1.34 5.206007112e+01 9.266864744e+01 1.108955288e+02 1.36 4.665332942e+01 8.420549092e+01 1.013729309e+02 1.38 4.168996189e+01 7.653503545e+01 9.261216890e+01 1.40 3.713407903e+01 6.955134384e+01 8.450410236e+01 1.42 3.295235491e+01 6.312825941e+01 7.698860433e+01 1.44 2.911727552e+01 5.721621851e+01 7.003660642e+01 1.46 2.559835198e+01 5.177844493e+01 6.374850878e+01 1.48 2.236214572e+01 4.677557256e+01 5.799934640e+01 1.50 1.937619482e+01 4.216309597e+01 5.269845921e+01 1.52 1.661830863e+01 3.790517858e+01 4.780219290e+01 1.54 1.407917838e+01 3.397367340e+01 4.327109417e+01 1.56 1.175633180e+01 3.034481300e+01 3.906580174e+01 1.58 9.648787499e+00 2.699669739e+01 3.515212610e+01 1.60 7.747772532e+00 2.390233600e+01 3.150943912e+01 1.62 6.053291101e+00 2.103726473e+01 2.813228883e+01 1.64 4.557376223e+00 1.838535447e+01 2.501307671e+01 1.66 3.248525202e+00 1.593413314e+01 2.213649958e+01 1.68 2.114115181e+00 1.367075894e+01 1.948513173e+01 1.70 1.110302051e+00 1.158547732e+01 1.703816580e+01 1.72 2.168424068e-01 9.666483557e+00 1.477550079e+01 1.74 -5.725526640e-01 7.907168797e+00 1.268148234e+01 1.76 -1.271119730e+00 6.302563737e+00 1.074481389e+01 1.78 -1.899272445e+00 4.847578687e+00 8.957153678e+00 1.80 -2.461770766e+00 3.530620744e+00 7.312939731e+00 1.82 -2.958216164e+00 2.338953871e+00 5.811770116e+00 1.84 -3.383162781e+00 1.262487979e+00 4.445433808e+00 1.86 -3.731526580e+00 2.942229852e-01 3.202332853e+00 1.88 -4.012068469e+00 -5.705379768e-01 2.071404641e+00 1.90 -4.235374635e+00 -1.336957122e+00 1.043162308e+00 1.92 -4.411871286e+00 -2.009775084e+00 1.117907401e-01 1.94 -4.550911868e+00 -2.595439260e+00 -7.286317451e-01 1.96 -4.659696240e+00 -3.100452386e+00 -1.484319087e+00 1.98 -4.739228840e+00 -3.525765821e+00 -2.161301335e+00 2.00 -4.790005135e+00 -3.874164570e+00 -2.760471903e+00 2.02 -4.812313382e+00 -4.150075836e+00 -3.280216774e+00 2.04 -4.806225028e+00 -4.357743240e+00 -3.716491772e+00 2.06 -4.774564631e+00 -4.503380705e+00 -4.067072834e+00 2.08 -4.730941805e+00 -4.614537724e+00 -4.356490060e+00 2.10 -4.681791722e+00 -4.701904670e+00 -4.596226026e+00 2.12 -4.631201694e+00 -4.770080920e+00 -4.792458645e+00 2.14 -4.581200732e+00 -4.822321601e+00 -4.948909527e+00 2.16 -4.532179193e+00 -4.861376624e+00 -5.068049677e+00 2.18 -4.484587325e+00 -4.889707055e+00 -5.152463152e+00 2.20 -4.439213707e+00 -4.909682728e+00 -5.204681765e+00 2.22 -4.396907370e+00 -4.922596399e+00 -5.227428056e+00 2.24 -4.358895935e+00 -4.928322001e+00 -5.224770935e+00 2.26 -4.326053246e+00 -4.926556868e+00 -5.200733189e+00 2.28 -4.297184621e+00 -4.916929194e+00 -5.159167631e+00 2.30 -4.270750428e+00 -4.898985273e+00 -5.103963162e+00 2.32 -4.245545629e+00 -4.872960029e+00 -5.039356396e+00 2.34 -4.220647545e+00 -4.840854178e+00 -4.970387882e+00 2.36 -4.195163733e+00 -4.804983746e+00 -4.901641118e+00 2.38 -4.168817952e+00 -4.766927911e+00 -4.836787264e+00 2.40 -4.142186989e+00 -4.727156000e+00 -4.778539238e+00 2.42 -4.115581938e+00 -4.685669668e+00 -4.728534977e+00 2.44 -4.088407660e+00 -4.641813482e+00 -4.686970229e+00 2.46 -4.058918704e+00 -4.595035773e+00 -4.652324868e+00 2.48 -4.024589336e+00 -4.545123169e+00 -4.622366426e+00 2.50 -3.983413449e+00 -4.492027146e+00 -4.594844214e+00 2.52 -3.934070344e+00 -4.435831812e+00 -4.567649117e+00 2.54 -3.876165002e+00 -4.377262475e+00 -4.539008805e+00 2.56 -3.809997937e+00 -4.317531734e+00 -4.507730505e+00 2.58 -3.736246686e+00 -4.258117208e+00 -4.473960808e+00 2.60 -3.656100166e+00 -4.199952711e+00 -4.438188660e+00 2.62 -3.570870627e+00 -4.143254576e+00 -4.401013087e+00 2.64 -3.481594823e+00 -4.088033303e+00 -4.362769509e+00 2.66 -3.389136051e+00 -4.034251310e+00 -4.323675132e+00 2.68 -3.294294145e+00 -3.981819295e+00 -4.283868874e+00 2.70 -3.197850431e+00 -3.929994011e+00 -4.243260651e+00 2.72 -3.100582084e+00 -3.877925936e+00 -4.201479526e+00 2.74 -3.003266390e+00 -3.825232054e+00 -4.157572612e+00 2.76 -2.906677404e+00 -3.770954165e+00 -4.109901355e+00 2.78 -2.811001266e+00 -3.714167737e+00 -4.056919382e+00 2.80 -2.715406535e+00 -3.654291701e+00 -3.997895129e+00 2.82 -2.619734987e+00 -3.590965294e+00 -3.932832521e+00 2.84 -2.524149524e+00 -3.524078328e+00 -3.862190816e+00 2.86 -2.428813942e+00 -3.453721194e+00 -3.786822215e+00 2.88 -2.333893222e+00 -3.380108431e+00 -3.707782652e+00 2.90 -2.239528268e+00 -3.303464523e+00 -3.626147630e+00 2.92 -2.145852100e+00 -3.223957672e+00 -3.542915872e+00 2.94 -2.052999745e+00 -3.141685057e+00 -3.458988726e+00 2.96 -1.961091538e+00 -3.056758645e+00 -3.375189608e+00 2.98 -1.870187978e+00 -2.969517932e+00 -3.292283105e+00 3.00 -1.780338896e+00 -2.880331645e+00 -3.210788052e+00 3.02 -1.691595458e+00 -2.789531474e+00 -3.130957278e+00 3.04 -1.604004276e+00 -2.697385702e+00 -3.052816132e+00 3.06 -1.517614565e+00 -2.604087017e+00 -2.976319989e+00 3.08 -1.432480757e+00 -2.509717985e+00 -2.901427565e+00 3.10 -1.348662720e+00 -2.414049527e+00 -2.827882447e+00 3.12 -1.266251842e+00 -2.315944529e+00 -2.754570211e+00 3.14 -1.185501275e+00 -2.213610118e+00 -2.680780587e+00 3.16 -1.106708647e+00 -2.105984701e+00 -2.606544395e+00 3.18 -1.030130768e+00 -1.938897136e+00 -2.531942391e+00 3.20 -9.560318271e-01 -1.854032056e+00 -2.457063894e+00 3.22 -8.846348858e-01 -2.067067180e+00 -2.381996677e+00 3.24 -8.161821361e-01 -2.665848809e+00 -2.306781225e+00 3.26 -7.507728755e-01 -3.648356786e+00 -2.231429198e+00 3.28 -6.884420702e-01 -4.954973220e+00 -2.155936524e+00 3.30 -6.294895089e-01 -6.493485433e+00 -2.080279837e+00 3.32 -5.740346254e-01 -8.157988863e+00 -2.004431351e+00 3.34 -5.220927865e-01 -9.842599985e+00 -1.928359438e+00 3.36 -4.736344777e-01 -1.145085442e+01 -1.852027736e+00 3.38 -4.286156519e-01 -1.290168397e+01 -1.775393644e+00 3.40 -3.869901939e-01 -1.413263837e+01 -1.698407367e+00 3.42 -3.487173548e-01 -1.510095911e+01 -1.621053577e+00 3.44 -3.137587280e-01 -1.578304512e+01 -1.543381177e+00 3.46 -2.819945664e-01 -1.617277560e+01 -1.465425729e+00 3.48 -2.532326137e-01 -1.627907425e+01 -1.387192596e+00 3.50 -2.273018938e-01 -1.612304011e+01 -1.308641207e+00 3.52 -2.040390170e-01 -1.573491481e+01 -1.229650517e+00 3.54 -1.826782388e-01 -1.515107939e+01 -1.149907482e+00 3.56 -1.658264624e-01 -1.441128188e+01 -1.068685594e+00 3.58 -1.535256056e-01 -1.355617995e+01 -9.898927228e-01 3.60 -1.393578106e-01 -1.262527085e+01 -8.875959909e-01 3.62 -1.218497800e-01 -1.165525375e+01 -7.627312826e-01 3.64 -1.029742133e-01 -1.067882085e+01 -6.560295087e-01 3.66 -8.658526728e-02 -9.720021930e+00 -5.894339036e-01 3.68 -7.431314920e-02 -8.788986895e+00 -5.685758025e-01 3.70 -6.600334944e-02 -7.892826966e+00 -5.887261780e-01 3.72 -6.071662949e-02 -7.037571062e+00 -6.393185090e-01 3.74 -5.720921009e-02 -6.228153839e+00 -7.073323251e-01 3.76 -5.414063599e-02 -5.468425928e+00 -7.796658074e-01 3.78 -5.047072396e-02 -4.761179389e+00 -8.446985645e-01 3.80 -4.596342831e-02 -4.108192320e+00 -8.932150407e-01 3.82 -4.068772244e-02 -3.510301587e+00 -9.188518134e-01 3.84 -3.476077481e-02 -2.967555912e+00 -9.182153895e-01 3.86 -2.830298433e-02 -2.479282582e+00 -8.905994307e-01 3.88 -2.142833419e-02 -2.044074650e+00 -8.375697073e-01 3.90 -1.424092023e-02 -1.659464421e+00 -7.624687640e-01 3.92 -6.832142289e-03 -1.323509533e+00 -6.698512477e-01 3.94 6.999531036e-04 -1.035664985e+00 -5.648872361e-01 3.96 8.197483108e-03 -7.921638942e-01 -4.528907665e-01 3.98 1.550224531e-02 -5.841663175e-01 -3.415091615e-01 4.00 2.247212120e-02 -4.061719734e-01 -2.356698693e-01 4.02 2.897975368e-02 -2.551019608e-01 -1.345064755e-01 4.04 3.491049832e-02 -1.302327094e-01 -3.956471437e-02 4.06 4.015966595e-02 -3.102655550e-02 4.614509607e-02 4.08 4.463886961e-02 4.473495379e-02 1.188550959e-01 4.10 4.836259341e-02 1.001117090e-01 1.761582344e-01 4.12 5.139921044e-02 1.384428698e-01 2.180204390e-01 4.14 5.381189671e-02 1.630221473e-01 2.458206071e-01 4.16 5.565968218e-02 1.769270751e-01 2.617159460e-01 4.18 5.699846309e-02 1.829307519e-01 2.682358094e-01 4.20 5.788195868e-02 1.834614945e-01 2.680172932e-01 4.22 5.835345468e-02 1.805262826e-01 2.634794752e-01 4.24 5.841952984e-02 1.753786879e-01 2.561796494e-01 4.26 5.808050300e-02 1.688534725e-01 2.471447266e-01 4.28 5.736566993e-02 1.615465771e-01 2.371014615e-01 4.30 5.632086575e-02 1.538782981e-01 2.265595376e-01 4.32 5.499205220e-02 1.461417459e-01 2.158743732e-01 4.34 5.342510855e-02 1.385392672e-01 2.052937371e-01 4.36 5.166585257e-02 1.312067701e-01 1.949915926e-01 4.38 4.976006277e-02 1.242333146e-01 1.850922430e-01 4.40 4.775347323e-02 1.176780272e-01 1.756872153e-01 4.42 4.568635897e-02 1.115656051e-01 1.668249077e-01 4.44 4.357721502e-02 1.058497440e-01 1.584531926e-01 4.46 4.143909166e-02 1.004612615e-01 1.504897560e-01 4.48 3.928495320e-02 9.532580396e-02 1.428473579e-01 4.50 3.712491125e-02 9.036603470e-02 1.354362298e-01 4.52 3.496530396e-02 8.550508858e-02 1.281657103e-01 4.54 3.281220497e-02 8.067873690e-02 1.209453915e-01 4.56 3.067168257e-02 7.583264667e-02 1.136925113e-01 4.58 2.854979910e-02 7.095909885e-02 1.063954133e-01 4.60 2.645261426e-02 6.607794139e-02 9.908429201e-02 4.62 2.438676898e-02 6.121084465e-02 9.179205046e-02 4.64 2.236125129e-02 5.638566672e-02 8.456083782e-02 4.66 2.038563212e-02 5.163174043e-02 7.743497796e-02 4.68 1.846948016e-02 4.697832809e-02 7.045865088e-02 4.70 1.662235977e-02 4.245460870e-02 6.367587405e-02 4.72 1.485383420e-02 3.808970732e-02 5.713054798e-02 4.74 1.317346346e-02 3.391268253e-02 5.086643957e-02 4.76 1.159080608e-02 2.995254446e-02 4.492721183e-02 4.78 1.011541887e-02 2.623825740e-02 3.935643083e-02 4.80 8.756856630e-03 2.279874206e-02 3.419757239e-02 4.82 7.522084750e-03 1.965599109e-02 2.948369865e-02 4.84 6.407706144e-03 1.680432598e-02 2.520634667e-02 4.86 5.407735212e-03 1.423115474e-02 2.134666815e-02 4.88 4.516185161e-03 1.192386309e-02 1.788576925e-02 4.90 3.727068189e-03 9.869818847e-03 1.480471976e-02 4.92 3.034396631e-03 8.056383221e-03 1.208457260e-02 4.94 2.432183050e-03 6.470913940e-03 9.706370512e-03 4.96 1.914438351e-03 5.100752555e-03 7.651128798e-03 4.98 1.475174361e-03 3.933245630e-03 5.899868444e-03 5.00 1.108403310e-03 2.955742160e-03 4.433613240e-03 5.02 8.080260060e-04 2.154736016e-03 3.232104024e-03 5.04 5.675024851e-04 1.513339960e-03 2.270009940e-03 5.06 3.801823370e-04 1.013819565e-03 1.520729348e-03 5.08 2.394151181e-04 6.384403150e-04 9.576604724e-04 5.10 1.385504118e-04 3.694677647e-04 5.542016471e-04 5.12 7.093781250e-05 1.891675000e-04 2.837512500e-04 5.14 2.992688230e-05 7.980501946e-05 1.197075292e-04 5.16 8.867223837e-06 2.364593023e-05 3.546889535e-05 5.18 1.108407336e-06 2.955752896e-06 4.433629344e-06 5.20 2.863311993e-25 6.271850786e-25 5.869791779e-25 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 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00