# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = CrNi3 # 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 2024-11-27 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 3.685623412e+07 nan nan 1.02 2.682211728e+07 nan nan 1.04 1.928503949e+07 nan nan 1.06 1.392045678e+07 nan nan 1.08 1.008519596e+07 nan nan 1.10 7.331806427e+06 3.258925139e+07 nan 1.12 5.347289044e+06 2.408139435e+07 3.791979396e+07 1.14 3.911581182e+06 1.781527060e+07 2.874218069e+07 1.16 2.869208876e+06 1.322237791e+07 2.139541360e+07 1.18 2.109838323e+06 9.843633072e+06 1.597702790e+07 1.20 1.554827743e+06 7.349428345e+06 1.196665736e+07 1.22 1.147896606e+06 5.502110962e+06 8.988378111e+06 1.24 8.486030330e+05 4.129591476e+06 6.769434143e+06 1.26 6.277829188e+05 3.106751638e+06 5.111111594e+06 1.28 4.643373320e+05 2.342290181e+06 3.868100541e+06 1.30 3.429575929e+05 1.769338197e+06 2.933744918e+06 1.32 2.530749065e+05 1.338746669e+06 2.229487091e+06 1.34 1.867560713e+05 1.014278072e+06 1.697269941e+06 1.36 1.377826204e+05 7.691342505e+05 1.294042322e+06 1.38 1.015977112e+05 5.834376563e+05 9.877825171e+05 1.40 7.485428511e+04 4.423974276e+05 7.546023953e+05 1.42 5.508842373e+04 3.349897095e+05 5.766271111e+05 1.44 4.048331092e+04 2.534970914e+05 4.404451154e+05 1.46 2.969741533e+04 1.918363310e+05 3.359750771e+05 1.48 2.173879801e+04 1.451497500e+05 2.561001300e+05 1.50 1.587313414e+04 1.097833289e+05 1.952173989e+05 1.52 1.155644478e+04 8.298373544e+04 1.487808327e+05 1.54 8.385561844e+03 6.267333082e+04 1.133460155e+05 1.56 6.061568160e+03 4.728220882e+04 8.629890623e+04 1.58 4.362784072e+03 3.562257955e+04 6.565242487e+04 1.60 3.124841281e+03 2.679466737e+04 4.989362694e+04 1.62 2.225933334e+03 2.011606065e+04 3.786916862e+04 1.64 1.575839236e+03 1.506872884e+04 2.869894730e+04 1.66 1.107908277e+03 1.125921085e+04 2.171075253e+04 1.68 7.728904788e+02 8.388529393e+03 1.639072858e+04 1.70 5.344714498e+02 6.229434077e+03 1.234572011e+04 1.72 3.659488313e+02 4.609181046e+03 9.274712020e+03 1.74 2.477449475e+02 3.396472230e+03 6.947218401e+03 1.76 1.655526932e+02 2.491542538e+03 5.186776842e+03 1.78 1.089540375e+02 1.818587178e+03 3.858311703e+03 1.80 7.039223521e+01 1.320056149e+03 2.858466263e+03 1.82 4.441806018e+01 9.522971844e+02 2.108166937e+03 1.84 2.713638087e+01 6.822735575e+02 1.546985077e+03 1.86 1.578637676e+01 4.850491893e+02 1.128816019e+03 1.88 8.429753310e+00 3.418305855e+02 8.185131094e+02 1.90 3.721093382e+00 2.384931369e+02 5.893262797e+02 1.92 7.389829530e-01 1.644560429e+02 4.209347912e+02 1.94 -1.137716636e+00 1.118224432e+02 2.979350996e+02 1.96 -2.320236265e+00 7.472628802e+01 2.086798242e+02 1.98 -3.075403216e+00 4.883127414e+01 1.443873589e+02 2.00 -3.572193519e+00 3.094836496e+01 9.845811830e+01 2.02 -3.910460476e+00 1.875592813e+01 6.596603366e+01 2.04 -4.150770219e+00 1.056242740e+01 4.323055254e+01 2.06 -4.332107986e+00 5.137317792e+00 2.750460640e+01 2.08 -4.477356438e+00 1.601534386e+00 1.676329252e+01 2.10 -4.600988198e+00 -6.663610955e-01 9.524597551e+00 2.12 -4.712730665e+00 -2.100274056e+00 4.712788183e+00 2.14 -4.815935088e+00 -2.998307753e+00 1.554592294e+00 2.16 -4.907084859e+00 -3.561239276e+00 -4.996758964e-01 2.18 -4.982959684e+00 -3.921444738e+00 -1.834528471e+00 2.20 -5.045896010e+00 -4.163651358e+00 -2.711617004e+00 2.22 -5.098320500e+00 -4.339878706e+00 -3.303766366e+00 2.24 -5.140831038e+00 -4.480145315e+00 -3.721247401e+00 2.26 -5.173301865e+00 -4.600056044e+00 -4.031614679e+00 2.28 -5.195193400e+00 -4.706195585e+00 -4.274707439e+00 2.30 -5.206171620e+00 -4.799838023e+00 -4.473269343e+00 2.32 -5.206021827e+00 -4.879324345e+00 -4.639156856e+00 2.34 -5.195147929e+00 -4.941352439e+00 -4.777956274e+00 2.36 -5.174507721e+00 -4.982381165e+00 -4.892271182e+00 2.38 -5.145190398e+00 -5.002875516e+00 -4.983460054e+00 2.40 -5.108111214e+00 -5.007943563e+00 -5.052235209e+00 2.42 -5.063850093e+00 -5.003200032e+00 -5.098134351e+00 2.44 -5.012602087e+00 -4.992520261e+00 -5.122053190e+00 2.46 -4.954245066e+00 -4.977986567e+00 -5.129680909e+00 2.48 -4.888575286e+00 -4.960649981e+00 -5.128117011e+00 2.50 -4.815673718e+00 -4.941732838e+00 -5.122321386e+00 2.52 -4.736374454e+00 -4.923245415e+00 -5.115128371e+00 2.54 -4.652045635e+00 -4.907410971e+00 -5.107617190e+00 2.56 -4.563744666e+00 -4.895283311e+00 -5.099755468e+00 2.58 -4.472354377e+00 -4.886742707e+00 -5.091146960e+00 2.60 -4.378866805e+00 -4.880791896e+00 -5.081096496e+00 2.62 -4.284694849e+00 -4.875818375e+00 -5.068657918e+00 2.64 -4.191805594e+00 -4.869907622e+00 -5.052728507e+00 2.66 -4.102575392e+00 -4.861061283e+00 -5.032147511e+00 2.68 -4.019581320e+00 -4.847341314e+00 -5.005888801e+00 2.70 -3.945081912e+00 -4.827064524e+00 -4.973395608e+00 2.72 -3.880068473e+00 -4.798952279e+00 -4.934663507e+00 2.74 -3.824050513e+00 -4.762230867e+00 -4.890039799e+00 2.76 -3.775407326e+00 -4.716687762e+00 -4.840370269e+00 2.78 -3.731708059e+00 -4.662710911e+00 -4.787222008e+00 2.80 -3.690039690e+00 -4.601361305e+00 -4.732751607e+00 2.82 -3.647819366e+00 -4.534310817e+00 -4.678708665e+00 2.84 -3.603300657e+00 -4.463533154e+00 -4.626018537e+00 2.86 -3.555546337e+00 -4.391001455e+00 -4.574868156e+00 2.88 -3.504311902e+00 -4.318568160e+00 -4.525027515e+00 2.90 -3.449933718e+00 -4.247872146e+00 -4.476056143e+00 2.92 -3.393164530e+00 -4.180258787e+00 -4.427453357e+00 2.94 -3.334815929e+00 -4.116700970e+00 -4.378768844e+00 2.96 -3.275628841e+00 -4.057520752e+00 -4.329671742e+00 2.98 -3.216290538e+00 -4.002240429e+00 -4.279975999e+00 3.00 -3.157422481e+00 -3.949833635e+00 -4.229619425e+00 3.02 -3.099541217e+00 -3.898916080e+00 -4.178572652e+00 3.04 -3.043056781e+00 -3.847850500e+00 -4.126592545e+00 3.06 -2.988298831e+00 -3.795022529e+00 -4.073156355e+00 3.08 -2.935528040e+00 -3.739385446e+00 -4.017581610e+00 3.10 -2.884931019e+00 -3.680501991e+00 -3.959121970e+00 3.12 -2.836591726e+00 -3.618466447e+00 -3.897036849e+00 3.14 -2.790471088e+00 -3.553872908e+00 -3.830825741e+00 3.16 -2.746399953e+00 -3.487774996e+00 -3.760618140e+00 3.18 -2.704087805e+00 -3.421410571e+00 -3.687108428e+00 3.20 -2.663149657e+00 -3.355834380e+00 -3.611383127e+00 3.22 -2.623152656e+00 -3.291827920e+00 -3.534773069e+00 3.24 -2.583654126e+00 -3.229935566e+00 -3.458728853e+00 3.26 -2.544196923e+00 -3.170498811e+00 -3.384697794e+00 3.28 -2.504332357e+00 -3.113686092e+00 -3.313888296e+00 3.30 -2.463657741e+00 -3.059519228e+00 -3.247133524e+00 3.32 -2.421856091e+00 -3.007897506e+00 -3.184911496e+00 3.34 -2.378735373e+00 -2.958629956e+00 -3.127377591e+00 3.36 -2.334238645e+00 -2.911478532e+00 -3.074400529e+00 3.38 -2.288398701e+00 -2.866174223e+00 -3.025603273e+00 3.40 -2.241319113e+00 -2.822425319e+00 -2.980410044e+00 3.42 -2.193162385e+00 -2.779927027e+00 -2.938110645e+00 3.44 -2.144128721e+00 -2.738372162e+00 -2.897984123e+00 3.46 -2.094423400e+00 -2.697462466e+00 -2.859409504e+00 3.48 -2.044212988e+00 -2.656920043e+00 -2.821940214e+00 3.50 -1.993618049e+00 -2.616498315e+00 -2.785290540e+00 3.52 -1.942757788e+00 -2.575991856e+00 -2.749230093e+00 3.54 -1.891757261e+00 -2.535244340e+00 -2.713562943e+00 3.56 -1.840745153e+00 -2.494153835e+00 -2.678125581e+00 3.58 -1.789851533e+00 -2.452674524e+00 -2.642784365e+00 3.60 -1.739205648e+00 -2.410813933e+00 -2.607432575e+00 3.62 -1.688933746e+00 -2.368624616e+00 -2.571987202e+00 3.64 -1.639156976e+00 -2.326189215e+00 -2.536385600e+00 3.66 -1.589989373e+00 -2.283597715e+00 -2.500582114e+00 3.68 -1.541535957e+00 -2.240915682e+00 -2.464544771e+00 3.70 -1.493890964e+00 -2.198155815e+00 -2.428252141e+00 3.72 -1.447136242e+00 -2.155307623e+00 -2.391690419e+00 3.74 -1.401339826e+00 -2.112363178e+00 -2.354850821e+00 3.76 -1.356554722e+00 -2.069317788e+00 -2.317727318e+00 3.78 -1.312817923e+00 -2.026169675e+00 -2.280314771e+00 3.80 -1.270149682e+00 -1.982919730e+00 -2.242607489e+00 3.82 -1.228553068e+00 -1.939571352e+00 -2.204598225e+00 3.84 -1.188013822e+00 -1.896130385e+00 -2.166277618e+00 3.86 -1.148500569e+00 -1.852605160e+00 -2.127634087e+00 3.88 -1.109965355e+00 -1.809006666e+00 -2.088654139e+00 3.90 -1.072344596e+00 -1.765348853e+00 -2.049323085e+00 3.92 -1.035560438e+00 -1.721649081e+00 -2.009626111e+00 3.94 -9.995242701e-01 -1.677928733e+00 -1.969549655e+00 3.96 -9.641545614e-01 -1.634213995e+00 -1.929083033e+00 3.98 -9.293889284e-01 -1.590536834e+00 -1.888220233e+00 4.00 -8.951805740e-01 -1.546936155e+00 -1.846961797e+00 4.02 -8.614945979e-01 -1.503459186e+00 -1.805316686e+00 4.04 -8.283054300e-01 -1.460163074e+00 -1.763304028e+00 4.06 -7.955953664e-01 -1.417116725e+00 -1.720954625e+00 4.08 -7.633540580e-01 -1.374402883e+00 -1.678312084e+00 4.10 -7.315789077e-01 -1.332120481e+00 -1.635433432e+00 4.12 -7.002763727e-01 -1.290387252e+00 -1.592389063e+00 4.14 -6.694642171e-01 -1.249342632e+00 -1.549261840e+00 4.16 -6.391739332e-01 -1.209150962e+00 -1.506145183e+00 4.18 -6.094545830e-01 -1.169997398e+00 -1.463139958e+00 4.20 -5.803769377e-01 -1.132038595e+00 -1.420349948e+00 4.22 -5.520375164e-01 -1.095372778e+00 -1.377875711e+00 4.24 -5.245651252e-01 -1.060047310e+00 -1.335806590e+00 4.26 -4.981245609e-01 -1.026067576e+00 -1.294211404e+00 4.28 -4.729250705e-01 -9.934049574e-01 -1.253140035e+00 4.30 -4.492249248e-01 -9.620039541e-01 -1.212634839e+00 4.32 -4.273109830e-01 -9.317885405e-01 -1.172732226e+00 4.34 -4.073967741e-01 -9.026677645e-01 -1.133462512e+00 4.36 -3.895724406e-01 -8.745406945e-01 -1.094849866e+00 4.38 -3.738409390e-01 -8.473006762e-01 -1.056912359e+00 4.40 -3.601364446e-01 -8.208390875e-01 -1.019662130e+00 4.42 -3.482855370e-01 -7.950485572e-01 -9.831056650e-01 4.44 -3.380983999e-01 -7.698256852e-01 -9.472441902e-01 4.46 -3.294680319e-01 -7.450732092e-01 -9.120742187e-01 4.48 -3.222407103e-01 -7.207021337e-01 -8.775882138e-01 4.50 -3.162459503e-01 -6.966331432e-01 -8.437753806e-01 4.52 -3.112824123e-01 -6.727978090e-01 -8.106226127e-01 4.54 -3.069182088e-01 -6.491399937e-01 -7.781156532e-01 4.56 -3.027819355e-01 -6.256159914e-01 -7.462403538e-01 4.58 -2.985987967e-01 -6.021961354e-01 -7.149839866e-01 4.60 -2.941728996e-01 -5.788640600e-01 -6.843370230e-01 4.62 -2.893511768e-01 -5.556183913e-01 -6.542948975e-01 4.64 -2.840188128e-01 -5.324725917e-01 -6.248596987e-01 4.66 -2.781732890e-01 -5.094543374e-01 -5.960429441e-01 4.68 -2.718821994e-01 -4.866086462e-01 -5.678669744e-01 4.70 -2.650641395e-01 -4.639943641e-01 -5.403688232e-01 4.72 -2.577220157e-01 -4.416871689e-01 -5.136012522e-01 4.74 -2.500344066e-01 -4.197834293e-01 -4.876378870e-01 4.76 -2.421308266e-01 -3.983904396e-01 -4.625740319e-01 4.78 -2.341054242e-01 -3.776377906e-01 -4.385321798e-01 4.80 -2.260586277e-01 -3.576774763e-01 -4.156651402e-01 4.82 -2.181189926e-01 -3.386840994e-01 -3.941521689e-01 4.84 -2.099995768e-01 -3.207587895e-01 -3.741573569e-01 4.86 -2.014688733e-01 -3.040145418e-01 -3.557788951e-01 4.88 -1.924039576e-01 -2.885773568e-01 -3.390524002e-01 4.90 -1.827667489e-01 -2.745030369e-01 -3.239709619e-01 4.92 -1.725853077e-01 -2.618124041e-01 -3.104922837e-01 4.94 -1.619345143e-01 -2.505254918e-01 -2.984944893e-01 4.96 -1.509183335e-01 -2.405239463e-01 -2.878553277e-01 4.98 -1.396298846e-01 -2.314879440e-01 -2.785131653e-01 5.00 -1.282331814e-01 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