# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Co-Al # implementation = 2025--Sharifi-H--Cr-Co-Al--LAMMPS--ipr1 # composition = AlCr3 # 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 2.052920007e+02 nan nan 0.92 1.909799449e+02 nan nan 0.94 1.778572319e+02 nan nan 0.96 1.657295273e+02 nan nan 0.98 1.544554409e+02 2.037792203e+02 nan 1.00 1.439312827e+02 1.903809834e+02 nan 1.02 1.340799487e+02 1.778887630e+02 1.196256705e+02 1.04 1.248428738e+02 1.662206503e+02 1.112551444e+02 1.06 1.161760361e+02 1.553134382e+02 1.035066049e+02 1.08 1.081137474e+02 1.453001314e+02 9.662521298e+01 1.10 1.006278795e+02 1.361395795e+02 9.058381445e+01 1.12 9.365181689e+01 1.276836714e+02 8.518712150e+01 1.14 8.713337064e+01 1.198205596e+02 8.028900711e+01 1.16 8.103087900e+01 1.124655512e+02 7.578059866e+01 1.18 7.531042293e+01 1.055544640e+02 7.158155018e+01 1.20 6.994380364e+01 9.903850040e+01 6.763320202e+01 1.22 6.490705754e+01 9.288030801e+01 6.389324084e+01 1.24 6.017935535e+01 8.705097180e+01 6.033155998e+01 1.26 5.574220199e+01 8.152773197e+01 5.692706096e+01 1.28 5.157885732e+01 7.629227593e+01 5.366518469e+01 1.30 4.767392431e+01 7.132945750e+01 5.053603324e+01 1.32 4.401305868e+01 6.662634944e+01 4.753294978e+01 1.34 4.058277450e+01 6.217155338e+01 4.465145721e+01 1.36 3.737033706e+01 5.795470494e+01 4.188847423e+01 1.38 3.436363325e+01 5.396612640e+01 3.924174593e+01 1.40 3.155109388e+01 5.019658963e+01 3.670943890e+01 1.42 2.892165657e+01 4.663716109e+01 3.428985799e+01 1.44 2.646473981e+01 4.327910776e+01 3.198124471e+01 1.46 2.417023320e+01 4.011383928e+01 2.978167613e+01 1.48 2.202849145e+01 3.713288328e+01 2.768900929e+01 1.50 2.003032845e+01 3.432788283e+01 2.570085342e+01 1.52 1.816701199e+01 3.169060631e+01 2.381456749e+01 1.54 1.643025587e+01 2.921296492e+01 2.202727510e+01 1.56 1.481218470e+01 2.688703372e+01 2.033589049e+01 1.58 1.330534555e+01 2.470507387e+01 1.873715086e+01 1.60 1.190272548e+01 2.265955408e+01 1.722765186e+01 1.62 1.059773884e+01 2.074317030e+01 1.580388384e+01 1.64 9.384214601e+00 1.894886275e+01 1.446227291e+01 1.66 8.256385184e+00 1.726983015e+01 1.319922981e+01 1.68 7.208851762e+00 1.569954149e+01 1.201115801e+01 1.70 6.236539799e+00 1.423174396e+01 1.089447494e+01 1.72 5.334676608e+00 1.286046800e+01 9.845637418e+00 1.74 4.498775391e+00 1.158002994e+01 8.861163746e+00 1.76 3.724620645e+00 1.038503173e+01 7.937652589e+00 1.78 3.008259205e+00 9.270352235e+00 7.071798710e+00 1.80 2.346014523e+00 8.231132628e+00 6.260405699e+00 1.82 1.734444974e+00 7.262768715e+00 5.500396312e+00 1.84 1.170308989e+00 6.360904463e+00 4.788820348e+00 1.86 6.505536813e-01 5.521424973e+00 4.122860326e+00 1.88 1.723056699e-01 4.740448956e+00 3.499834794e+00 1.90 -2.671406506e-01 4.014320578e+00 2.917186611e+00 1.92 -6.703306928e-01 3.339601297e+00 2.372485925e+00 1.94 -1.039653021e+00 2.713061824e+00 1.863448371e+00 1.96 -1.377347205e+00 2.131673630e+00 1.387933550e+00 1.98 -1.685511724e+00 1.592600379e+00 9.439417099e-01 2.00 -1.966111600e+00 1.093189386e+00 5.296098825e-01 2.02 -2.220985761e+00 6.309629889e-01 1.432073734e-01 2.04 -2.451854601e+00 2.036066357e-01 -2.168741389e-01 2.06 -2.660341650e+00 -1.910493844e-01 -5.521405103e-01 2.08 -2.847997025e+00 -5.550436089e-01 -8.640086225e-01 2.10 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-3.679086562e+00 2.46 -3.917801026e+00 -3.627403653e+00 -3.729539511e+00 2.48 -3.896543004e+00 -3.662050214e+00 -3.772719836e+00 2.50 -3.871233031e+00 -3.689319167e+00 -3.809056848e+00 2.52 -3.842226170e+00 -3.709742090e+00 -3.838965973e+00 2.54 -3.809857413e+00 -3.723828171e+00 -3.862855567e+00 2.56 -3.774438902e+00 -3.732054829e+00 -3.881111261e+00 2.58 -3.736260887e+00 -3.734868455e+00 -3.894095591e+00 2.60 -3.695593106e+00 -3.732686402e+00 -3.902149591e+00 2.62 -3.652686070e+00 -3.725898909e+00 -3.905594361e+00 2.64 -3.607772255e+00 -3.714872101e+00 -3.904734316e+00 2.66 -3.561067219e+00 -3.699949278e+00 -3.899857957e+00 2.68 -3.512770634e+00 -3.681451063e+00 -3.891237034e+00 2.70 -3.463067259e+00 -3.659676805e+00 -3.879127603e+00 2.72 -3.412127839e+00 -3.634905930e+00 -3.863771080e+00 2.74 -3.360109952e+00 -3.607399205e+00 -3.845395208e+00 2.76 -3.307158794e+00 -3.577399920e+00 -3.824214946e+00 2.78 -3.253407924e+00 -3.545134991e+00 -3.800433293e+00 2.80 -3.198979951e+00 -3.510815988e+00 -3.774242040e+00 2.82 -3.143987185e+00 -3.474640097e+00 -3.745822469e+00 2.84 -3.088532255e+00 -3.436791021e+00 -3.715345991e+00 2.86 -3.032708682e+00 -3.397439821e+00 -3.682974733e+00 2.88 -2.976601431e+00 -3.356745695e+00 -3.648862084e+00 2.90 -2.920287436e+00 -3.314856719e+00 -3.613153193e+00 2.92 -2.863836098e+00 -3.271910525e+00 -3.575985429e+00 2.94 -2.807309776e+00 -3.228034947e+00 -3.537488813e+00 2.96 -2.750764255e+00 -3.183348619e+00 -3.497786407e+00 2.98 -2.694249215e+00 -3.137961531e+00 -3.456994681e+00 3.00 -2.637808696e+00 -3.091975556e+00 -3.415223854e+00 3.02 -2.581481561e+00 -3.045484938e+00 -3.372578212e+00 3.04 -2.525301976e+00 -2.998576749e+00 -3.329156394e+00 3.06 -2.469299898e+00 -2.951331315e+00 -3.285051679e+00 3.08 -2.413501588e+00 -2.903822621e+00 -3.240352234e+00 3.10 -2.357930141e+00 -2.856118681e+00 -3.195141361e+00 3.12 -2.302606055e+00 -2.808281895e+00 -3.149497721e+00 3.14 -2.247547823e+00 -2.760369373e+00 -3.103495554e+00 3.16 -2.192772566e+00 -2.712433253e+00 -3.057204876e+00 3.18 -2.138296696e+00 -2.664520988e+00 -3.010691673e+00 3.20 -2.084136603e+00 -2.616675625e+00 -2.964018087e+00 3.22 -2.030309378e+00 -2.568936073e+00 -2.917242583e+00 3.24 -1.976833530e+00 -2.521337347e+00 -2.870420119e+00 3.26 -1.923729712e+00 -2.473910817e+00 -2.823602301e+00 3.28 -1.871021413e+00 -2.426684439e+00 -2.776837534e+00 3.30 -1.818735596e+00 -2.379682985e+00 -2.730171168e+00 3.32 -1.766903257e+00 -2.332928268e+00 -2.683645633e+00 3.34 -1.715559863e+00 -2.286439370e+00 -2.637300574e+00 3.36 -1.664745636e+00 -2.240232864e+00 -2.591172977e+00 3.38 -1.614505647e+00 -2.194323049e+00 -2.545297292e+00 3.40 -1.564889689e+00 -2.148722186e+00 -2.499705549e+00 3.42 -1.515951899e+00 -2.103440741e+00 -2.454427472e+00 3.44 -1.467750132e+00 -2.058487645e+00 -2.409490586e+00 3.46 -1.420345054e+00 -2.013870560e+00 -2.364920327e+00 3.48 -1.373799013e+00 -1.969596162e+00 -2.320738416e+00 3.50 -1.328174682e+00 -1.925670436e+00 -2.276925334e+00 3.52 -1.283533554e+00 -1.882098989e+00 -2.233408631e+00 3.54 -1.239934338e+00 -1.838887366e+00 -2.190387912e+00 3.56 -1.197431349e+00 -1.796041387e+00 -2.147980406e+00 3.58 -1.156072962e+00 -1.753567480e+00 -2.106053039e+00 3.60 -1.115900220e+00 -1.711473018e+00 -2.064619224e+00 3.62 -1.076945674e+00 -1.669766645e+00 -2.023690990e+00 3.64 -1.039232515e+00 -1.628458585e+00 -1.983279054e+00 3.66 -1.002774035e+00 -1.587560920e+00 -1.943392892e+00 3.68 -9.675734541e-01 -1.547087828e+00 -1.904040806e+00 3.70 -9.336240946e-01 -1.507055764e+00 -1.865229990e+00 3.72 -9.009098935e-01 -1.467483567e+00 -1.826966593e+00 3.74 -8.694062059e-01 -1.428392495e+00 -1.789255781e+00 3.76 -8.390808439e-01 -1.389806150e+00 -1.752101788e+00 3.78 -8.098952886e-01 -1.351750318e+00 -1.715507977e+00 3.80 -7.818060049e-01 -1.314252688e+00 -1.679476889e+00 3.82 -7.547657936e-01 -1.277342470e+00 -1.644010295e+00 3.84 -7.287251174e-01 -1.241049907e+00 -1.609109244e+00 3.86 -7.036333489e-01 -1.205405706e+00 -1.574774106e+00 3.88 -6.794398982e-01 -1.170440391e+00 -1.541004621e+00 3.90 -6.560951889e-01 -1.136183606e+00 -1.507799932e+00 3.92 -6.335514638e-01 -1.102663409e+00 -1.475158634e+00 3.94 -6.117634124e-01 -1.069905562e+00 -1.443078807e+00 3.96 -5.906886222e-01 -1.037932872e+00 -1.411558048e+00 3.98 -5.702878644e-01 -1.006764600e+00 -1.380593515e+00 4.00 -5.505252285e-01 -9.764159662e-01 -1.350181951e+00 4.02 -5.305828893e-01 -9.468977750e-01 -1.320319715e+00 4.04 -5.000814441e-01 -9.182161738e-01 -1.291002817e+00 4.06 -4.390176212e-01 -8.903725523e-01 -1.262226941e+00 4.08 -3.661739734e-01 -8.633635833e-01 -1.233987472e+00 4.10 -3.516780210e-01 -8.371813975e-01 -1.206279520e+00 4.12 -3.390301324e-01 -8.118138792e-01 -1.179097947e+00 4.14 -3.267080764e-01 -7.872450644e-01 -1.152437385e+00 4.16 -3.147056368e-01 -7.634556189e-01 -1.126292259e+00 4.18 -3.030166347e-01 -7.404233739e-01 -1.100656806e+00 4.20 -2.916349318e-01 -7.181238927e-01 -1.075525095e+00 4.22 -2.805544350e-01 -6.965310477e-01 -1.050891045e+00 4.24 -2.697690996e-01 -6.756175844e-01 -1.026748436e+00 4.26 -2.592729333e-01 -6.550509434e-01 -1.003090935e+00 4.28 -2.490599991e-01 -6.286997587e-01 -9.799121005e-01 4.30 -2.391244190e-01 -5.797808906e-01 -9.572054026e-01 4.32 -2.294603764e-01 -5.007255009e-01 -9.349642338e-01 4.34 -2.200621188e-01 -4.653707531e-01 -9.131819217e-01 4.36 -2.109239605e-01 -4.512097325e-01 -8.918517403e-01 4.38 -2.020402845e-01 -4.374503394e-01 -8.709669211e-01 4.40 -1.930499217e-01 -4.240739236e-01 -8.505206628e-01 4.42 -1.778359229e-01 -4.110632512e-01 -8.305061413e-01 4.44 -1.416016488e-01 -3.984025002e-01 -8.109165179e-01 4.46 -8.149164583e-02 -3.860772205e-01 -7.917449482e-01 4.48 -5.807751751e-02 -3.740742663e-01 -7.729845895e-01 4.50 -5.651729088e-02 -3.623817071e-01 -7.546286080e-01 4.52 -5.499477957e-02 -3.509887250e-01 -7.366701856e-01 4.54 -5.350922870e-02 -3.398855036e-01 -7.191025262e-01 4.56 -5.205989258e-02 -3.290631146e-01 -7.019188614e-01 4.58 -5.064603481e-02 -3.185134055e-01 -6.851124560e-01 4.60 -4.926692844e-02 -3.082288935e-01 -6.686766128e-01 4.62 -4.792185607e-02 -2.982026659e-01 -6.526046776e-01 4.64 -4.661010989e-02 -2.884282909e-01 -6.368900429e-01 4.66 -4.533099185e-02 -2.788997387e-01 -6.215261524e-01 4.68 -4.408381364e-02 -2.696113125e-01 -6.065065042e-01 4.70 -4.286789682e-02 -2.605575911e-01 -5.918246546e-01 4.72 -4.168257284e-02 -2.517333806e-01 -5.774742204e-01 4.74 -4.052718305e-02 -2.431336749e-01 -5.634488826e-01 4.76 -3.940107878e-02 -2.347536253e-01 -5.497423879e-01 4.78 -3.830362135e-02 -2.265885152e-01 -5.363485520e-01 4.80 -3.723418204e-02 -2.186337418e-01 -5.232612608e-01 4.82 -3.619214212e-02 -2.108848019e-01 -5.104744730e-01 4.84 -3.517689286e-02 -2.033372812e-01 -4.979822209e-01 4.86 -3.418783549e-02 -1.959868475e-01 -4.857786129e-01 4.88 -3.322438118e-02 -1.888292444e-01 -4.738578338e-01 4.90 -3.228595104e-02 -1.818602884e-01 -4.622141466e-01 4.92 -3.127166603e-02 -1.745216331e-01 -4.496778471e-01 4.94 -2.894120051e-02 -1.600382297e-01 -4.217281909e-01 4.96 -2.243633496e-02 -1.230961511e-01 -3.426842320e-01 4.98 -1.002885296e-02 -5.485559487e-02 -1.763839879e-01 5.00 -5.531487380e-25 -4.137331481e-24 -6.854959317e-24 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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