# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = Al3Mn # 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 2025-07-01 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 6.272958408e+02 nan nan 0.92 5.671445602e+02 nan nan 0.94 5.122029685e+02 nan nan 0.96 4.621132795e+02 nan nan 0.98 4.165092115e+02 6.599717059e+02 nan 1.00 3.750228341e+02 6.014430890e+02 nan 1.02 3.373398756e+02 5.476315744e+02 5.718118560e+02 1.04 3.031635168e+02 4.982613788e+02 5.215284411e+02 1.06 2.722128214e+02 4.530432225e+02 4.752135968e+02 1.08 2.442230845e+02 4.116871718e+02 4.326278876e+02 1.10 2.189456353e+02 3.739102999e+02 3.936023262e+02 1.12 1.961474173e+02 3.394410329e+02 3.578971929e+02 1.14 1.756105086e+02 3.080214295e+02 3.251999278e+02 1.16 1.571316415e+02 2.794081983e+02 2.952609093e+02 1.18 1.405217394e+02 2.533729667e+02 2.678689147e+02 1.20 1.256054578e+02 2.297021206e+02 2.428362189e+02 1.22 1.122207184e+02 2.081964091e+02 2.199901390e+02 1.24 1.002182210e+02 1.886704277e+02 1.991685319e+02 1.26 8.946091844e+01 1.709520414e+02 1.802176268e+02 1.28 7.982345356e+01 1.548817822e+02 1.629911664e+02 1.30 7.119155714e+01 1.403122416e+02 1.473502207e+02 1.32 6.346141255e+01 1.271074606e+02 1.331632924e+02 1.34 5.653900307e+01 1.151423189e+02 1.203064985e+02 1.36 5.033944188e+01 1.043019278e+02 1.086637144e+02 1.38 4.478629613e+01 9.448102648e+01 9.812662825e+01 1.40 3.981091662e+01 8.558338456e+01 8.859469182e+01 1.42 3.535178209e+01 7.752121246e+01 7.997497172e+01 1.44 3.135386569e+01 7.021458243e+01 7.218191465e+01 1.46 2.776803000e+01 6.359086170e+01 6.513704377e+01 1.48 2.455045579e+01 5.758416431e+01 5.876860651e+01 1.50 2.166210804e+01 5.213482511e+01 5.301119115e+01 1.52 1.906824047e+01 4.718889412e+01 4.780532176e+01 1.54 1.673793986e+01 4.269766566e+01 4.309704402e+01 1.56 1.464370990e+01 3.861722129e+01 3.883750667e+01 1.58 1.276110027e+01 3.490798226e+01 3.498254823e+01 1.60 1.106839120e+01 3.153430283e+01 3.149230627e+01 1.62 9.546252179e+00 2.846405393e+01 2.833084611e+01 1.64 8.177457489e+00 2.566826623e+01 2.546580984e+01 1.66 6.946609736e+00 2.312083761e+01 2.286808750e+01 1.68 5.839857612e+00 2.079826370e+01 2.051151057e+01 1.70 4.844727086e+00 1.867938873e+01 1.837256774e+01 1.72 3.949977728e+00 1.674517632e+01 1.643014279e+01 1.74 3.145487920e+00 1.497849954e+01 1.466527446e+01 1.76 2.422151579e+00 1.336395077e+01 1.306093887e+01 1.78 1.771783875e+00 1.188769142e+01 1.160186782e+01 1.80 1.187035223e+00 1.053728639e+01 1.027435359e+01 1.82 6.613133683e-01 9.301531165e+00 9.066071810e+00 1.84 1.887272648e-01 8.170321797e+00 7.965933833e+00 1.86 -2.359905196e-01 7.134511223e+00 6.963911902e+00 1.88 -6.175762076e-01 6.185785162e+00 6.050889808e+00 1.90 -9.602886310e-01 5.316585036e+00 5.218580695e+00 1.92 -1.267955492e+00 4.520041118e+00 4.459457036e+00 1.94 -1.544015352e+00 3.789911299e+00 3.766686175e+00 1.96 -1.791555747e+00 3.120523892e+00 3.134071031e+00 1.98 -2.013347775e+00 2.506724849e+00 2.555995518e+00 2.00 -2.211877495e+00 1.943912172e+00 2.027374351e+00 2.02 -2.389374401e+00 1.427979474e+00 1.543606895e+00 2.04 -2.547836238e+00 9.551729511e-01 1.100537062e+00 2.06 -2.688945211e+00 5.220726383e-01 6.944307505e-01 2.08 -2.814010116e+00 1.255523529e-01 3.219261453e-01 2.10 -2.924217189e+00 -2.372550895e-01 -2.000989280e-02 2.12 -3.020668287e+00 -5.689794609e-01 -3.341113137e-01 2.14 -3.104386746e+00 -8.720328549e-01 -6.228398738e-01 2.16 -3.176322890e+00 -1.148627790e+00 -8.884099181e-01 2.18 -3.237359238e+00 -1.400793802e+00 -1.132811114e+00 2.20 -3.288315372e+00 -1.630392646e+00 -1.357829307e+00 2.22 -3.329952507e+00 -1.839132213e+00 -1.565065639e+00 2.24 -3.362977744e+00 -2.028579262e+00 -1.755954079e+00 2.26 -3.388048567e+00 -2.200172515e+00 -1.931779626e+00 2.28 -3.405778413e+00 -2.355238116e+00 -2.093700111e+00 2.30 -3.416740609e+00 -2.494951983e+00 -2.242688598e+00 2.32 -3.421471220e+00 -2.620304518e+00 -2.379479509e+00 2.34 -3.420471609e+00 -2.732217637e+00 -2.504743331e+00 2.36 -3.414247542e+00 -2.831563167e+00 -2.619113411e+00 2.38 -3.403376291e+00 -2.919165119e+00 -2.723188555e+00 2.40 -3.388400358e+00 -2.995801891e+00 -2.817535437e+00 2.42 -3.369808481e+00 -3.062208424e+00 -2.902690811e+00 2.44 -3.348040276e+00 -3.119078365e+00 -2.979163553e+00 2.46 -3.323490466e+00 -3.167066241e+00 -3.047436537e+00 2.48 -3.296512815e+00 -3.206789609e+00 -3.107968359e+00 2.50 -3.267423842e+00 -3.238841029e+00 -3.161194906e+00 2.52 -3.236506387e+00 -3.263816646e+00 -3.207530796e+00 2.54 -3.204013046e+00 -3.282282826e+00 -3.247370676e+00 2.56 -3.170169470e+00 -3.294767858e+00 -3.281090401e+00 2.58 -3.135177474e+00 -3.301764490e+00 -3.309048092e+00 2.60 -3.099217905e+00 -3.303732199e+00 -3.331585069e+00 2.62 -3.062453193e+00 -3.301099203e+00 -3.349026685e+00 2.64 -3.025029551e+00 -3.294264295e+00 -3.361683044e+00 2.66 -2.987078824e+00 -3.283598502e+00 -3.369849632e+00 2.68 -2.948720000e+00 -3.269446635e+00 -3.373807852e+00 2.70 -2.910060438e+00 -3.252128746e+00 -3.373825502e+00 2.72 -2.871196879e+00 -3.231941527e+00 -3.370157198e+00 2.74 -2.832216304e+00 -3.209159654e+00 -3.363044786e+00 2.76 -2.793196695e+00 -3.184037108e+00 -3.352717753e+00 2.78 -2.754207737e+00 -3.156808483e+00 -3.339393682e+00 2.80 -2.715311492e+00 -3.127690274e+00 -3.323278753e+00 2.82 -2.676563050e+00 -3.096882175e+00 -3.304568320e+00 2.84 -2.638011119e+00 -3.064568359e+00 -3.283447533e+00 2.86 -2.599696755e+00 -3.030918732e+00 -3.260092011e+00 2.88 -2.561656277e+00 -2.996096904e+00 -3.234678439e+00 2.90 -2.523955497e+00 -2.960299907e+00 -3.207441898e+00 2.92 -2.486641848e+00 -2.923725390e+00 -3.178626715e+00 2.94 -2.449758810e+00 -2.886551099e+00 -3.148455440e+00 2.96 -2.413344935e+00 -2.848936614e+00 -3.117130597e+00 2.98 -2.377432720e+00 -2.811024987e+00 -3.084836351e+00 3.00 -2.342049253e+00 -2.772944198e+00 -3.051739977e+00 3.02 -2.307216794e+00 -2.734808134e+00 -3.017993166e+00 3.04 -2.272953309e+00 -2.696714590e+00 -2.983733185e+00 3.06 -2.239272955e+00 -2.658752732e+00 -2.949083939e+00 3.08 -2.206186522e+00 -2.621017261e+00 -2.914156942e+00 3.10 -2.173701825e+00 -2.583568114e+00 -2.879052229e+00 3.12 -2.141824071e+00 -2.546466134e+00 -2.843859213e+00 3.14 -2.110556186e+00 -2.509764338e+00 -2.808657508e+00 3.16 -2.079899106e+00 -2.473508464e+00 -2.773517698e+00 3.18 -2.049852043e+00 -2.437737659e+00 -2.738502076e+00 3.20 -2.020412722e+00 -2.402485127e+00 -2.703665333e+00 3.22 -1.991577594e+00 -2.367778720e+00 -2.669055210e+00 3.24 -1.963342022e+00 -2.333641488e+00 -2.634713102e+00 3.26 -1.935700451e+00 -2.300092181e+00 -2.600674618e+00 3.28 -1.908646547e+00 -2.267145708e+00 -2.566970109e+00 3.30 -1.882173332e+00 -2.234813553e+00 -2.533625146e+00 3.32 -1.856273283e+00 -2.203104157e+00 -2.500660968e+00 3.34 -1.830938435e+00 -2.172023260e+00 -2.468094895e+00 3.36 -1.806160448e+00 -2.141574212e+00 -2.435940710e+00 3.38 -1.781930676e+00 -2.111758250e+00 -2.404209008e+00 3.40 -1.758240213e+00 -2.082574748e+00 -2.372907525e+00 3.42 -1.735079930e+00 -2.054021438e+00 -2.342041431e+00 3.44 -1.712440502e+00 -2.026094607e+00 -2.311613606e+00 3.46 -1.690312420e+00 -1.998789267e+00 -2.281624898e+00 3.48 -1.668686002e+00 -1.972099309e+00 -2.252026799e+00 3.50 -1.647551387e+00 -1.946017631e+00 -2.221653781e+00 3.52 -1.626898528e+00 -1.920536250e+00 -2.187729465e+00 3.54 -1.606717176e+00 -1.895646394e+00 -2.155357870e+00 3.56 -1.586996863e+00 -1.871338586e+00 -2.127768413e+00 3.58 -1.567726883e+00 -1.847602702e+00 -2.100592852e+00 3.60 -1.548896261e+00 -1.824428034e+00 -2.073822950e+00 3.62 -1.530493737e+00 -1.801803321e+00 -2.047449845e+00 3.64 -1.512507741e+00 -1.779716794e+00 -2.021464155e+00 3.66 -1.494926374e+00 -1.758156197e+00 -1.995856085e+00 3.68 -1.477737394e+00 -1.737108810e+00 -1.970615519e+00 3.70 -1.460928205e+00 -1.716561468e+00 -1.945732100e+00 3.72 -1.444485855e+00 -1.696500576e+00 -1.921195312e+00 3.74 -1.428397041e+00 -1.676912127e+00 -1.896994539e+00 3.76 -1.412648122e+00 -1.657781718e+00 -1.873119130e+00 3.78 -1.397225144e+00 -1.639094568e+00 -1.849558452e+00 3.80 -1.382113870e+00 -1.620835539e+00 -1.826301938e+00 3.82 -1.367299823e+00 -1.602989170e+00 -1.803339127e+00 3.84 -1.352768339e+00 -1.585539700e+00 -1.780659700e+00 3.86 -1.338504624e+00 -1.568471113e+00 -1.758253516e+00 3.88 -1.324493827e+00 -1.551767179e+00 -1.736110638e+00 3.90 -1.310721114e+00 -1.535411504e+00 -1.714221354e+00 3.92 -1.297171747e+00 -1.519387587e+00 -1.692576200e+00 3.94 -1.283831169e+00 -1.503678879e+00 -1.671165977e+00 3.96 -1.270685096e+00 -1.488268850e+00 -1.649981764e+00 3.98 -1.257719596e+00 -1.473141061e+00 -1.629014926e+00 4.00 -1.244921180e+00 -1.458279230e+00 -1.608257130e+00 4.02 -1.231397095e+00 -1.443667311e+00 -1.587700342e+00 4.04 -1.202179602e+00 -1.429289566e+00 -1.567336841e+00 4.06 -1.065504322e+00 -1.415130635e+00 -1.547159212e+00 4.08 -5.477118405e-01 -1.401175609e+00 -1.527160353e+00 4.10 -5.265509558e-01 -1.387410095e+00 -1.507333474e+00 4.12 -5.160169148e-01 -1.373820277e+00 -1.487672090e+00 4.14 -5.056465642e-01 -1.360392970e+00 -1.468170023e+00 4.16 -4.954344302e-01 -1.347115667e+00 -1.448821398e+00 4.18 -4.853752519e-01 -1.333976582e+00 -1.429620633e+00 4.20 -4.754639791e-01 -1.320964680e+00 -1.410562438e+00 4.22 -4.656957692e-01 -1.308069700e+00 -1.391641805e+00 4.24 -4.560659845e-01 -1.295282171e+00 -1.372854004e+00 4.26 -4.465701888e-01 -1.282658595e+00 -1.354194573e+00 4.28 -4.372041439e-01 -1.271361644e+00 -1.335659312e+00 4.30 -4.279638066e-01 -1.260007682e+00 -1.317244273e+00 4.32 -4.188453249e-01 -1.222275137e+00 -1.298945751e+00 4.34 -4.098450343e-01 -1.194043506e+00 -1.280760279e+00 4.36 -4.009594543e-01 -1.181637990e+00 -1.262684614e+00 4.38 -3.921852848e-01 -1.169311296e+00 -1.244715733e+00 4.40 -3.844356720e-01 -1.157062289e+00 -1.226850819e+00 4.42 -3.941019379e-01 -1.144889954e+00 -1.209087258e+00 4.44 -4.535615904e-01 -1.132793393e+00 -1.191422625e+00 4.46 -5.080478591e-01 -1.120771821e+00 -1.173854677e+00 4.48 -4.791821953e-01 -1.108824555e+00 -1.156381347e+00 4.50 -4.737889353e-01 -1.096951012e+00 -1.139000732e+00 4.52 -4.684219591e-01 -1.085150705e+00 -1.121711084e+00 4.54 -4.630817599e-01 -1.073423234e+00 -1.104510808e+00 4.56 -4.577688336e-01 -1.061768280e+00 -1.087398446e+00 4.58 -4.524836777e-01 -1.050185604e+00 -1.070372677e+00 4.60 -4.472267896e-01 -1.038675037e+00 -1.053432305e+00 4.62 -4.419986663e-01 -1.027236478e+00 -1.036576253e+00 4.64 -4.367998025e-01 -1.015869887e+00 -1.019803556e+00 4.66 -4.316306903e-01 -1.004575281e+00 -1.003113357e+00 4.68 -4.264918174e-01 -9.933527297e-01 -9.865048970e-01 4.70 -4.213836669e-01 -9.822023492e-01 -9.699775125e-01 4.72 -4.163067156e-01 -9.711242996e-01 -9.535306281e-01 4.74 -4.112614339e-01 -9.601187795e-01 -9.371637521e-01 4.76 -4.062482844e-01 -9.491860224e-01 -9.208764715e-01 4.78 -4.012677213e-01 -9.383262925e-01 -9.046684473e-01 4.80 -3.963201897e-01 -9.275398810e-01 -8.885394108e-01 4.82 -3.914061249e-01 -9.168271026e-01 -8.724891593e-01 4.84 -3.865259516e-01 -9.061882921e-01 -8.565175530e-01 4.86 -3.816800835e-01 -8.956238012e-01 -8.406245116e-01 4.88 -3.768689225e-01 -8.851339949e-01 -8.248100114e-01 4.90 -3.720928586e-01 -8.747192493e-01 -8.090740831e-01 4.92 -3.664771436e-01 -8.630310939e-01 -7.920117806e-01 4.94 -3.488766259e-01 -8.324854628e-01 -7.556375455e-01 4.96 -2.904184957e-01 -7.301385775e-01 -6.491794928e-01 4.98 -1.562908217e-01 -4.471320072e-01 -3.829679017e-01 5.00 -1.866094179e-22 -5.039258437e-22 -3.359417691e-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 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