# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CrFe3 # 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 -7.730100079e+02 nan nan 0.92 -7.214623673e+02 nan nan 0.94 -6.736953831e+02 nan nan 0.96 -6.301400741e+02 nan nan 0.98 -5.908663140e+02 nan nan 1.00 -5.547603958e+02 nan nan 1.02 -5.211041904e+02 -6.860539453e+02 -7.517476952e+02 1.04 -4.898128555e+02 -6.451100569e+02 -7.054789330e+02 1.06 -4.605009467e+02 -6.079549521e+02 -6.632979371e+02 1.08 -4.325636489e+02 -5.737077746e+02 -6.252403265e+02 1.10 -4.060012823e+02 -5.418170698e+02 -5.904976550e+02 1.12 -3.812207886e+02 -5.122451497e+02 -5.582109638e+02 1.14 -3.582103854e+02 -4.846879958e+02 -5.276723210e+02 1.16 -3.365252835e+02 -4.586804672e+02 -4.985890151e+02 1.18 -3.161522361e+02 -4.335299994e+02 -4.709904133e+02 1.20 -2.973993900e+02 -4.085298078e+02 -4.449127508e+02 1.22 -2.801849375e+02 -3.839133748e+02 -4.204073805e+02 1.24 -2.640734551e+02 -3.607737036e+02 -3.974992486e+02 1.26 -2.485669094e+02 -3.397990670e+02 -3.763063748e+02 1.28 -2.332617291e+02 -3.208562231e+02 -3.567488184e+02 1.30 -2.181581095e+02 -3.035679307e+02 -3.385594466e+02 1.32 -2.035917636e+02 -2.878360595e+02 -3.214922244e+02 1.34 -1.897819304e+02 -2.735476291e+02 -3.053739137e+02 1.36 -1.767426937e+02 -2.602002354e+02 -2.899471510e+02 1.38 -1.645366502e+02 -2.471513790e+02 -2.750054970e+02 1.40 -1.532372674e+02 -2.340939509e+02 -2.605836928e+02 1.42 -1.426412728e+02 -2.211330159e+02 -2.467853919e+02 1.44 -1.323833865e+02 -2.084833667e+02 -2.334730286e+02 1.46 -1.223301708e+02 -1.961902737e+02 -2.202982731e+02 1.48 -1.126764006e+02 -1.841063758e+02 -2.071809942e+02 1.50 -1.036615043e+02 -1.720958514e+02 -1.944417686e+02 1.52 -9.526453972e+01 -1.600956723e+02 -1.825157643e+02 1.54 -8.727008149e+01 -1.481573730e+02 -1.715497656e+02 1.56 -7.948974490e+01 -1.365163506e+02 -1.613420967e+02 1.58 -7.192840950e+01 -1.255758826e+02 -1.516067741e+02 1.60 -6.471819146e+01 -1.156880992e+02 -1.421662581e+02 1.62 -5.793688834e+01 -1.068934048e+02 -1.329290925e+02 1.64 -5.153679675e+01 -9.895828239e+01 -1.238511836e+02 1.66 -4.537205598e+01 -9.161316200e+01 -1.149325349e+02 1.68 -3.929928089e+01 -8.468433530e+01 -1.061877842e+02 1.70 -3.325860789e+01 -7.804945547e+01 -9.763768839e+01 1.72 -2.729082188e+01 -7.159331340e+01 -8.932502558e+01 1.74 -2.151001257e+01 -6.520880242e+01 -8.131497650e+01 1.76 -1.611651873e+01 -5.886608594e+01 -7.366288979e+01 1.78 -1.191232781e+01 -5.262287911e+01 -6.640952118e+01 1.80 -8.864878396e+00 -4.658750011e+01 -5.961018587e+01 1.82 -6.665557840e+00 -4.086245186e+01 -5.335042842e+01 1.84 -5.146417841e+00 -3.548647978e+01 -4.767398516e+01 1.86 -4.110059290e+00 -3.041738548e+01 -4.250536002e+01 1.88 -3.425962141e+00 -2.559659331e+01 -3.768944324e+01 1.90 -3.010165203e+00 -2.100814844e+01 -3.308993168e+01 1.92 -2.798780285e+00 -1.669643548e+01 -2.862393748e+01 1.94 -2.736641083e+00 -1.303750490e+01 -2.424992033e+01 1.96 -2.774314647e+00 -1.012851492e+01 -1.993645503e+01 1.98 -2.868281922e+00 -7.852339006e+00 -1.568705377e+01 2.00 -2.986096389e+00 -6.125893204e+00 -1.193852461e+01 2.02 -3.108170189e+00 -4.831508836e+00 -8.825351371e+00 2.04 -3.222988514e+00 -3.898547537e+00 -6.489025442e+00 2.06 -3.331875210e+00 -3.276579949e+00 -4.940661233e+00 2.08 -3.437448343e+00 -2.913209766e+00 -3.990628444e+00 2.10 -3.538407697e+00 -2.750609978e+00 -3.450737986e+00 2.12 -3.631626434e+00 -2.730240154e+00 -3.171051367e+00 2.14 -3.715395053e+00 -2.800566034e+00 -3.051631322e+00 2.16 -3.789642230e+00 -2.922254332e+00 -3.034179508e+00 2.18 -3.854971538e+00 -3.067999603e+00 -3.084008052e+00 2.20 -3.912318652e+00 -3.221715265e+00 -3.175535919e+00 2.22 -3.962737923e+00 -3.372847608e+00 -3.286794426e+00 2.24 -4.007720056e+00 -3.516211849e+00 -3.402428335e+00 2.26 -4.047677948e+00 -3.650179225e+00 -3.510760114e+00 2.28 -4.081371967e+00 -3.773611853e+00 -3.605876986e+00 2.30 -4.106528783e+00 -3.885722707e+00 -3.691741298e+00 2.32 -4.120165944e+00 -3.985255063e+00 -3.776759721e+00 2.34 -4.120407381e+00 -4.070355093e+00 -3.864544373e+00 2.36 -4.107413615e+00 -4.139789347e+00 -3.955710455e+00 2.38 -4.081845848e+00 -4.193325624e+00 -4.047617342e+00 2.40 -4.044608759e+00 -4.231813812e+00 -4.133309388e+00 2.42 -3.997024887e+00 -4.256962702e+00 -4.206325736e+00 2.44 -3.940679509e+00 -4.270723225e+00 -4.262601800e+00 2.46 -3.877375030e+00 -4.274767451e+00 -4.301575311e+00 2.48 -3.809011758e+00 -4.270321454e+00 -4.325596124e+00 2.50 -3.737340257e+00 -4.258272094e+00 -4.338535773e+00 2.52 -3.663718534e+00 -4.239132506e+00 -4.343388505e+00 2.54 -3.589038064e+00 -4.213056723e+00 -4.341559195e+00 2.56 -3.514290130e+00 -4.180480711e+00 -4.333511763e+00 2.58 -3.440990926e+00 -4.142078457e+00 -4.319520961e+00 2.60 -3.370809653e+00 -4.098468781e+00 -4.299534162e+00 2.62 -3.305561275e+00 -4.050214043e+00 -4.273364893e+00 2.64 -3.247222330e+00 -3.997832568e+00 -4.240953295e+00 2.66 -3.197756259e+00 -3.941854302e+00 -4.202258405e+00 2.68 -3.159010876e+00 -3.882729338e+00 -4.157348877e+00 2.70 -3.132604878e+00 -3.820956684e+00 -4.106432251e+00 2.72 -3.119949351e+00 -3.757207512e+00 -4.049857772e+00 2.74 -3.119765392e+00 -3.692313717e+00 -3.988093120e+00 2.76 -3.112931183e+00 -3.627201015e+00 -3.921760990e+00 2.78 -3.073637472e+00 -3.562836644e+00 -3.851906162e+00 2.80 -2.976798912e+00 -3.499987400e+00 -3.779587578e+00 2.82 -2.798601923e+00 -3.439155501e+00 -3.705819485e+00 2.84 -2.519334842e+00 -3.380539166e+00 -3.631530594e+00 2.86 -2.127671182e+00 -3.324221891e+00 -3.557649108e+00 2.88 -1.624578483e+00 -3.270431985e+00 -3.485145939e+00 2.90 -1.035153440e+00 -3.219572599e+00 -3.415056595e+00 2.92 -8.213940462e-01 -3.172176633e+00 -3.348519820e+00 2.94 -7.692799223e-01 -3.129266340e+00 -3.286887665e+00 2.96 -7.143245044e-01 -3.092119934e+00 -3.231669257e+00 2.98 -6.579854500e-01 -3.061917264e+00 -3.184469923e+00 3.00 -6.017505610e-01 -3.038304935e+00 -3.146931035e+00 3.02 -5.469672516e-01 -3.014787556e+00 -3.120622037e+00 3.04 -4.946127217e-01 -2.981841694e+00 -3.106757723e+00 3.06 -4.451894090e-01 -2.929739351e+00 -3.105986117e+00 3.08 -3.987387939e-01 -2.848629862e+00 -3.112484540e+00 3.10 -3.549488046e-01 -2.728367356e+00 -3.106538437e+00 3.12 -3.133765021e-01 -2.558758856e+00 -3.069974036e+00 3.14 -2.737315407e-01 -2.329769806e+00 -2.991001904e+00 3.16 -2.358343995e-01 -2.031704736e+00 -2.865075522e+00 3.18 -1.995846713e-01 -1.655662020e+00 -2.693656333e+00 3.20 -1.649572139e-01 -1.194618238e+00 -2.481209881e+00 3.22 -1.319971078e-01 -6.995254295e-01 -2.232016554e+00 3.24 -1.007725840e-01 -5.832075853e-01 -1.948930212e+00 3.26 -7.133160221e-02 -5.496217828e-01 -1.633091957e+00 3.28 -4.369821493e-02 -5.168572403e-01 -1.284806555e+00 3.30 -1.788841977e-02 -4.844095757e-01 -9.100855601e-01 3.32 6.086306854e-03 -4.518247447e-01 -6.499918743e-01 3.34 2.821781319e-02 -4.188004264e-01 -6.056863515e-01 3.36 4.850031778e-02 -3.852601690e-01 -5.622343467e-01 3.38 6.693842379e-02 -3.513786191e-01 -5.196253214e-01 3.40 8.354747153e-02 -3.175173879e-01 -4.779728311e-01 3.42 9.834332125e-02 -2.840813346e-01 -4.373931731e-01 3.44 1.113566698e-01 -2.514917411e-01 -3.979905442e-01 3.46 1.226520106e-01 -2.201187824e-01 -3.598584023e-01 3.48 1.323177166e-01 -1.902314053e-01 -3.230810352e-01 3.50 1.404451174e-01 -1.619807599e-01 -2.877347428e-01 3.52 1.471237004e-01 -1.354087354e-01 -2.538886101e-01 3.54 1.524409940e-01 -1.104715604e-01 -2.216052637e-01 3.56 1.564826661e-01 -8.707009575e-02 -1.909409750e-01 3.58 1.593326916e-01 -6.511647533e-02 -1.619454178e-01 3.60 1.610734050e-01 -4.457980224e-02 -1.346607669e-01 3.62 1.617856645e-01 -2.543459348e-02 -1.091199024e-01 3.64 1.615491898e-01 -7.651534238e-03 -8.534010488e-02 3.66 1.604430680e-01 8.813276681e-03 -6.331014507e-02 3.68 1.585455240e-01 2.400725273e-02 -4.299623875e-02 3.70 1.559343711e-01 3.797734432e-02 -2.433628677e-02 3.72 1.526979882e-01 5.076999950e-02 -7.227010245e-03 3.74 1.489364636e-01 6.243101757e-02 8.469148501e-03 3.76 1.447469752e-01 7.300552515e-02 2.292072497e-02 3.78 1.402132693e-01 8.253788203e-02 3.632065580e-02 3.80 1.354153324e-01 9.107181013e-02 4.887286027e-02 3.82 1.304328847e-01 9.865024312e-02 6.077191113e-02 3.84 1.253455473e-01 1.053154691e-01 7.217901982e-02 3.86 1.202325131e-01 1.111096668e-01 8.320033588e-02 3.88 1.151708795e-01 1.160789878e-01 9.387788692e-02 3.90 1.102168791e-01 1.202714802e-01 1.041841189e-01 3.92 1.053650473e-01 1.237346570e-01 1.140359001e-01 3.94 1.005976726e-01 1.265162939e-01 1.233376795e-01 3.96 9.589682030e-02 1.286649915e-01 1.319843195e-01 3.98 9.124426530e-02 1.302292184e-01 1.398752607e-01 4.00 8.662154306e-02 1.312571646e-01 1.469304242e-01 4.02 8.200992144e-02 1.317968818e-01 1.530988021e-01 4.04 7.739048284e-02 1.318962259e-01 1.583603985e-01 4.06 7.274266575e-02 1.316029474e-01 1.627236222e-01 4.08 6.803590493e-02 1.309647169e-01 1.662197585e-01 4.10 6.323628444e-02 1.300290995e-01 1.688960982e-01 4.12 5.831103960e-02 1.288433930e-01 1.708056374e-01 4.14 5.322943008e-02 1.274374301e-01 1.719821906e-01 4.16 4.796424827e-02 1.258131073e-01 1.724500967e-01 4.18 4.249338642e-02 1.239697233e-01 1.722334134e-01 4.20 3.680296075e-02 1.219075018e-01 1.713575557e-01 4.22 3.089342709e-02 1.196316821e-01 1.698554467e-01 4.24 2.477990727e-02 1.171492004e-01 1.677626273e-01 4.26 1.849463051e-02 1.144669563e-01 1.651147520e-01 4.28 1.209236807e-02 1.115918315e-01 1.619475828e-01 4.30 5.651501331e-03 1.085307584e-01 1.582971881e-01 4.32 -7.253059166e-04 1.052906723e-01 1.541997973e-01 4.34 -6.912269028e-03 1.018785936e-01 1.496919334e-01 4.36 -1.276494349e-02 9.830174276e-02 1.448104333e-01 4.38 -1.812883822e-02 9.456757657e-02 1.395923685e-01 4.40 -2.285208043e-02 9.068403844e-02 1.340751829e-01 4.42 -2.680074832e-02 8.665971504e-02 1.282965981e-01 4.44 -2.987483918e-02 8.250409663e-02 1.222945450e-01 4.46 -3.202143792e-02 7.822808005e-02 1.161073250e-01 4.48 -3.324242763e-02 7.384428430e-02 1.097734375e-01 4.50 -3.359472823e-02 6.936768566e-02 1.033316165e-01 4.52 -3.317852054e-02 6.481654674e-02 9.682081753e-02 4.54 -3.209569984e-02 6.021635900e-02 9.028045526e-02 4.56 -3.045150526e-02 5.559942880e-02 8.375151454e-02 4.58 -2.835583814e-02 5.100270843e-02 7.727526016e-02 4.60 -2.591205959e-02 4.646747785e-02 7.089286140e-02 4.62 -2.320950044e-02 4.203877994e-02 6.464544165e-02 4.64 -2.031997279e-02 3.776406007e-02 5.857396932e-02 4.66 -1.729803508e-02 3.369113246e-02 5.271928668e-02 4.68 -1.418517822e-02 2.986564163e-02 4.712217612e-02 4.70 -1.101418521e-02 2.632801675e-02 4.182321071e-02 4.72 -7.811122501e-03 2.311088121e-02 3.686286272e-02 4.74 -4.599013869e-03 2.023701495e-02 3.228139686e-02 4.76 -1.408468742e-03 1.771776130e-02 2.811758752e-02 4.78 1.698648826e-03 1.553455446e-02 2.438010677e-02 4.80 4.651071968e-03 1.364669890e-02 2.104743848e-02 4.82 7.383121115e-03 1.202253077e-02 1.809654756e-02 4.84 9.839093083e-03 1.063017254e-02 1.550411478e-02 4.86 1.197692246e-02 9.437824676e-03 1.324664194e-02 4.88 1.377047934e-02 8.415755187e-03 1.130029859e-02 4.90 1.521045979e-02 7.537812032e-03 9.641029958e-03 4.92 1.630340228e-02 6.782060516e-03 8.244474233e-03 4.94 1.706931370e-02 6.130863984e-03 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