# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Zr # implementation = 2022--Fereidonnejad-R--Al-Zr--LAMMPS--ipr1 # composition = Al3Zr # 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 2022-10-04 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 2.277170525e+02 nan nan 0.92 2.151565291e+02 nan nan 0.94 2.032334107e+02 nan nan 0.96 1.919165873e+02 nan nan 0.98 1.811764364e+02 2.221101201e+02 nan 1.00 1.709847528e+02 2.108750271e+02 nan 1.02 1.613146814e+02 2.001573553e+02 2.142244019e+02 1.04 1.521406533e+02 1.899344690e+02 2.035493268e+02 1.06 1.434383246e+02 1.801846865e+02 1.933640208e+02 1.08 1.351845186e+02 1.708872412e+02 1.836466980e+02 1.10 1.273571707e+02 1.620222444e+02 1.743765269e+02 1.12 1.199352751e+02 1.535706496e+02 1.655335905e+02 1.14 1.128988353e+02 1.455142178e+02 1.570988482e+02 1.16 1.062288160e+02 1.378354844e+02 1.490540983e+02 1.18 9.990709750e+01 1.305177278e+02 1.413819418e+02 1.20 9.391643240e+01 1.235449384e+02 1.340657480e+02 1.22 8.824040422e+01 1.169017896e+02 1.270896209e+02 1.24 8.286338803e+01 1.105736094e+02 1.204383672e+02 1.26 7.777051283e+01 1.045463538e+02 1.140974655e+02 1.28 7.294762583e+01 9.880658019e+01 1.080530366e+02 1.30 6.838125835e+01 9.334142297e+01 1.022918153e+02 1.32 6.405859332e+01 8.813856939e+01 9.680112319e+01 1.34 5.996743428e+01 8.318623661e+01 9.156884256e+01 1.36 5.609617593e+01 7.847314968e+01 8.658339174e+01 1.38 5.243377601e+01 7.398852034e+01 8.183370115e+01 1.40 4.896972844e+01 6.972202674e+01 7.730919060e+01 1.42 4.569403787e+01 6.566379391e+01 7.299974756e+01 1.44 4.259719528e+01 6.180437510e+01 6.889570637e+01 1.46 3.967015483e+01 5.813473379e+01 6.498782842e+01 1.48 3.690431174e+01 5.464622652e+01 6.126728314e+01 1.50 3.429148124e+01 5.133058628e+01 5.772562994e+01 1.52 3.182387852e+01 4.817990677e+01 5.435480088e+01 1.54 2.949409957e+01 4.518662711e+01 5.114708418e+01 1.56 2.729510302e+01 4.234351728e+01 4.809510841e+01 1.58 2.522019270e+01 3.964366416e+01 4.519182745e+01 1.60 2.326300118e+01 3.708045807e+01 4.243050611e+01 1.62 2.141747394e+01 3.464757991e+01 3.980470638e+01 1.64 1.967785441e+01 3.233898885e+01 3.730827433e+01 1.66 1.803866960e+01 3.014891049e+01 3.493532754e+01 1.68 1.649471652e+01 2.807182547e+01 3.268024318e+01 1.70 1.504104918e+01 2.610245867e+01 3.053764658e+01 1.72 1.367296618e+01 2.423576870e+01 2.850240026e+01 1.74 1.238599897e+01 2.246693800e+01 2.656959360e+01 1.76 1.117590060e+01 2.079136315e+01 2.473453278e+01 1.78 1.003863501e+01 1.920464576e+01 2.299273132e+01 1.80 8.970366863e+00 1.770258366e+01 2.133990099e+01 1.82 7.967451821e+00 1.628116242e+01 1.977194310e+01 1.84 7.026427310e+00 1.493654732e+01 1.828494021e+01 1.86 6.144003709e+00 1.366507555e+01 1.687514822e+01 1.88 5.317055961e+00 1.246324884e+01 1.553898874e+01 1.90 4.542615590e+00 1.132772629e+01 1.427304189e+01 1.92 3.817863086e+00 1.025531759e+01 1.307403938e+01 1.94 3.140120667e+00 9.242976489e+00 1.193885783e+01 1.96 2.506845375e+00 8.287794525e+00 1.086451251e+01 1.98 1.915622508e+00 7.386995045e+00 9.848151263e+00 2.00 1.364159359e+00 6.537927455e+00 8.887048712e+00 2.02 8.502792658e-01 5.738061734e+00 7.978600749e+00 2.04 3.719159338e-01 4.984983161e+00 7.120319231e+00 2.06 -7.289196381e-02 4.276387273e+00 6.309826932e+00 2.08 -4.860059261e-01 3.610075042e+00 5.544852710e+00 2.10 -8.691925223e-01 2.983948244e+00 4.823226872e+00 2.12 -1.224128049e+00 2.396005035e+00 4.142876761e+00 2.14 -1.552402970e+00 1.844335713e+00 3.501822523e+00 2.16 -1.855526134e+00 1.327118655e+00 2.898173055e+00 2.18 -2.134928801e+00 8.426164380e-01 2.330122146e+00 2.20 -2.391968463e+00 3.891721134e-01 1.795944764e+00 2.22 -2.627932489e+00 -3.479435240e-02 1.293993519e+00 2.24 -2.844041589e+00 -4.307894813e-01 8.226952784e-01 2.26 -3.041453114e+00 -8.002495511e-01 3.805479175e-01 2.28 -3.221264196e+00 -1.144543716e+00 -3.388277554e-02 2.30 -3.384514732e+00 -1.464976989e+00 -4.219660643e-01 2.32 -3.532190233e+00 -1.762793111e+00 -7.850091100e-01 2.34 -3.665224522e+00 -2.039177278e+00 -1.124259680e+00 2.36 -3.784502311e+00 -2.295258760e+00 -1.440908750e+00 2.38 -3.890861655e+00 -2.532113411e+00 -1.736092989e+00 2.40 -3.985096271e+00 -2.750766059e+00 -2.010897138e+00 2.42 -4.067957767e+00 -2.952192800e+00 -2.266356284e+00 2.44 -4.140157741e+00 -3.137323196e+00 -2.503458044e+00 2.46 -4.202369793e+00 -3.307042362e+00 -2.723144642e+00 2.48 -4.255231431e+00 -3.462192985e+00 -2.926314904e+00 2.50 -4.299345887e+00 -3.603577232e+00 -3.113826173e+00 2.52 -4.335283844e+00 -3.731959639e+00 -3.286496123e+00 2.54 -4.363585077e+00 -3.848076611e+00 -3.445104516e+00 2.56 -4.384760015e+00 -3.952632409e+00 -3.590394869e+00 2.58 -4.399291229e+00 -4.046295782e+00 -3.723076054e+00 2.60 -4.407636155e+00 -4.129701635e+00 -3.843823828e+00 2.62 -4.410243433e+00 -4.203452646e+00 -3.953282298e+00 2.64 -4.407546555e+00 -4.268120822e+00 -4.052065324e+00 2.66 -4.399952897e+00 -4.324248976e+00 -4.140757855e+00 2.68 -4.387844941e+00 -4.372352134e+00 -4.219917217e+00 2.70 -4.371581679e+00 -4.412918878e+00 -4.290074336e+00 2.72 -4.351499937e+00 -4.446412623e+00 -4.351734918e+00 2.74 -4.327915628e+00 -4.473272842e+00 -4.405380566e+00 2.76 -4.301124940e+00 -4.493916225e+00 -4.451469860e+00 2.78 -4.271405454e+00 -4.508737783e+00 -4.490439382e+00 2.80 -4.239017211e+00 -4.518111912e+00 -4.522704703e+00 2.82 -4.204203713e+00 -4.522393389e+00 -4.548661324e+00 2.84 -4.167192872e+00 -4.521918338e+00 -4.568685574e+00 2.86 -4.128197909e+00 -4.517005139e+00 -4.583135474e+00 2.88 -4.087418204e+00 -4.507955296e+00 -4.592351562e+00 2.90 -4.045040095e+00 -4.495054394e+00 -4.596657861e+00 2.92 -4.001237640e+00 -4.478578358e+00 -4.596370854e+00 2.94 -3.956173330e+00 -4.458795605e+00 -4.591802289e+00 2.96 -3.909998770e+00 -4.435959731e+00 -4.583247844e+00 2.98 -3.862855318e+00 -4.410309697e+00 -4.570987024e+00 3.00 -3.814874688e+00 -4.382070587e+00 -4.555283970e+00 3.02 -3.766179522e+00 -4.351454347e+00 -4.536388234e+00 3.04 -3.716883928e+00 -4.318660479e+00 -4.514535517e+00 3.06 -3.667093992e+00 -4.283876694e+00 -4.489948363e+00 3.08 -3.616908258e+00 -4.247279546e+00 -4.462836831e+00 3.10 -3.566418178e+00 -4.209035025e+00 -4.433399129e+00 3.12 -3.515708547e+00 -4.169299121e+00 -4.401822218e+00 3.14 -3.464857901e+00 -4.128218363e+00 -4.368282385e+00 3.16 -3.413938903e+00 -4.085930324e+00 -4.332945797e+00 3.18 -3.363018699e+00 -4.042564110e+00 -4.295969013e+00 3.20 -3.312159260e+00 -3.998240814e+00 -4.257499486e+00 3.22 -3.261417704e+00 -3.953073955e+00 -4.217676035e+00 3.24 -3.210846591e+00 -3.907169890e+00 -4.176629288e+00 3.26 -3.160494216e+00 -3.860628207e+00 -4.134482114e+00 3.28 -3.110404871e+00 -3.813542095e+00 -4.091350026e+00 3.30 -3.060619100e+00 -3.765998697e+00 -4.047341570e+00 3.32 -3.011173938e+00 -3.718079449e+00 -4.002558688e+00 3.34 -2.962103133e+00 -3.669860391e+00 -3.957097069e+00 3.36 -2.913437362e+00 -3.621412474e+00 -3.911046481e+00 3.38 -2.865204423e+00 -3.572801838e+00 -3.864491086e+00 3.40 -2.817429429e+00 -3.524090092e+00 -3.817509738e+00 3.42 -2.770134981e+00 -3.475334560e+00 -3.770176271e+00 3.44 -2.723341335e+00 -3.426588532e+00 -3.722559766e+00 3.46 -2.677066558e+00 -3.377901491e+00 -3.674724810e+00 3.48 -2.631326674e+00 -3.329319328e+00 -3.626739668e+00 3.50 -2.586135805e+00 -3.280884555e+00 -3.578853056e+00 3.52 -2.541506298e+00 -3.232636494e+00 -3.531563275e+00 3.54 -2.497448848e+00 -3.184611469e+00 -3.484073813e+00 3.56 -2.453972614e+00 -3.136842974e+00 -3.435929692e+00 3.58 -2.411085326e+00 -3.089361844e+00 -3.387874455e+00 3.60 -2.368793385e+00 -3.042196412e+00 -3.339947369e+00 3.62 -2.327101961e+00 -2.995372655e+00 -3.292184854e+00 3.64 -2.286015080e+00 -2.948914336e+00 -3.244620634e+00 3.66 -2.245535710e+00 -2.902843136e+00 -3.197285898e+00 3.68 -2.205665838e+00 -2.857178785e+00 -3.150209440e+00 3.70 -2.166406542e+00 -2.811939174e+00 -3.103417798e+00 3.72 -2.127758067e+00 -2.767140469e+00 -3.056935382e+00 3.74 -2.089719881e+00 -2.722797224e+00 -3.010784601e+00 3.76 -2.052290742e+00 -2.678922471e+00 -2.964985979e+00 3.78 -2.015468755e+00 -2.635527825e+00 -2.919558262e+00 3.80 -1.979251420e+00 -2.592623566e+00 -2.874518528e+00 3.82 -1.943635688e+00 -2.550218728e+00 -2.829882285e+00 3.84 -1.908618004e+00 -2.508321180e+00 -2.785663563e+00 3.86 -1.874194353e+00 -2.466937697e+00 -2.741875006e+00 3.88 -1.840360299e+00 -2.426074036e+00 -2.698527955e+00 3.90 -1.807111023e+00 -2.385734999e+00 -2.655632529e+00 3.92 -1.774441362e+00 -2.345924502e+00 -2.613197699e+00 3.94 -1.742345839e+00 -2.306645630e+00 -2.571231361e+00 3.96 -1.710818694e+00 -2.267900694e+00 -2.529740403e+00 3.98 -1.679853915e+00 -2.229691289e+00 -2.488730770e+00 4.00 -1.649445265e+00 -2.192018338e+00 -2.448207524e+00 4.02 -1.619940865e+00 -2.154882143e+00 -2.408174900e+00 4.04 -1.596628306e+00 -2.118282430e+00 -2.368636363e+00 4.06 -1.595628384e+00 -2.082218387e+00 -2.329594654e+00 4.08 -1.617184979e+00 -2.046688708e+00 -2.291051844e+00 4.10 -1.592356334e+00 -2.011691629e+00 -2.253009378e+00 4.12 -1.566604598e+00 -1.977224960e+00 -2.215468115e+00 4.14 -1.541276701e+00 -1.943286123e+00 -2.178428370e+00 4.16 -1.516366971e+00 -1.909872179e+00 -2.141889956e+00 4.18 -1.491869681e+00 -1.876979858e+00 -2.105852214e+00 4.20 -1.467779061e+00 -1.844605586e+00 -2.070314052e+00 4.22 -1.444089307e+00 -1.812745514e+00 -2.035273975e+00 4.24 -1.420794593e+00 -1.781395537e+00 -2.000730114e+00 4.26 -1.397889078e+00 -1.750300545e+00 -1.966680257e+00 4.28 -1.375366918e+00 -1.714278343e+00 -1.933121876e+00 4.30 -1.353222270e+00 -1.656192694e+00 -1.900052149e+00 4.32 -1.331449303e+00 -1.556232960e+00 -1.867467985e+00 4.34 -1.310042203e+00 -1.503917484e+00 -1.835366051e+00 4.36 -1.288995178e+00 -1.478569913e+00 -1.803742784e+00 4.38 -1.268302465e+00 -1.453646778e+00 -1.772594420e+00 4.40 -1.246416459e+00 -1.429142965e+00 -1.741917006e+00 4.42 -1.194656901e+00 -1.405053292e+00 -1.711706421e+00 4.44 -1.014868551e+00 -1.381372516e+00 -1.681958388e+00 4.46 -5.307916571e-01 -1.358095349e+00 -1.652668497e+00 4.48 -2.792017516e-01 -1.335216459e+00 -1.623832212e+00 4.50 -2.735485808e-01 -1.312730487e+00 -1.595444886e+00 4.52 -2.680086729e-01 -1.290632046e+00 -1.567501778e+00 4.54 -2.625797718e-01 -1.268915735e+00 -1.539998058e+00 4.56 -2.572596633e-01 -1.247576143e+00 -1.512928824e+00 4.58 -2.520461749e-01 -1.226607854e+00 -1.486289109e+00 4.60 -2.469371752e-01 -1.206005456e+00 -1.460073891e+00 4.62 -2.419305732e-01 -1.185763544e+00 -1.434278102e+00 4.64 -2.370243185e-01 -1.165876724e+00 -1.408896640e+00 4.66 -2.322163997e-01 -1.146339621e+00 -1.383924369e+00 4.68 -2.275048450e-01 -1.127146882e+00 -1.359356133e+00 4.70 -2.228877208e-01 -1.108293176e+00 -1.335186760e+00 4.72 -2.183631315e-01 -1.089773206e+00 -1.311411071e+00 4.74 -2.139292188e-01 -1.071581702e+00 -1.288023880e+00 4.76 -2.095841613e-01 -1.053713433e+00 -1.265020006e+00 4.78 -2.053261737e-01 -1.036163204e+00 -1.242394274e+00 4.80 -2.011535064e-01 -1.018925864e+00 -1.220141519e+00 4.82 -1.970644447e-01 -1.001996300e+00 -1.198256595e+00 4.84 -1.930573083e-01 -9.853694485e-01 -1.176734373e+00 4.86 -1.891304508e-01 -9.690402907e-01 -1.155569749e+00 4.88 -1.852822589e-01 -9.530038570e-01 -1.134757646e+00 4.90 -1.815111519e-01 -9.372552284e-01 -1.114293015e+00 4.92 -1.774021450e-01 -9.202082025e-01 -1.092479826e+00 4.94 -1.677291079e-01 -8.815030209e-01 -1.047437633e+00 4.96 -1.390498076e-01 -7.625926463e-01 -9.138358347e-01 4.98 -7.495579563e-02 -4.552761180e-01 -5.574894251e-01 5.00 -9.347525443e-23 -5.955610260e-22 -6.229842820e-22 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 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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