# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Mn # implementation = 2025--Sharifi-H--Cu-Cr-Mn--LAMMPS--ipr1 # composition = CrMn3 # 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 1.013614002e+03 nan nan 0.92 9.244087139e+02 nan nan 0.94 8.460994930e+02 nan nan 0.96 7.769100645e+02 nan nan 0.98 7.150931914e+02 8.633308893e+02 nan 1.00 6.592901925e+02 7.938366505e+02 nan 1.02 6.084558503e+02 7.298828294e+02 9.276298434e+02 1.04 5.617933921e+02 6.723744884e+02 8.571118280e+02 1.06 5.186996344e+02 6.209191890e+02 7.942993088e+02 1.08 4.787197147e+02 5.745064712e+02 7.378053963e+02 1.10 4.415104505e+02 5.323232285e+02 6.865243253e+02 1.12 4.068112059e+02 4.937192277e+02 6.395780724e+02 1.14 3.744211383e+02 4.581776743e+02 5.962747531e+02 1.16 3.441817439e+02 4.252896458e+02 5.560770928e+02 1.18 3.159637265e+02 3.947323437e+02 5.185705521e+02 1.20 2.896573332e+02 3.662508752e+02 4.834367146e+02 1.22 2.651654317e+02 3.396432183e+02 4.504313860e+02 1.24 2.423987925e+02 3.147479980e+02 4.193668234e+02 1.26 2.218910517e+02 2.914346707e+02 3.900974870e+02 1.28 2.050763411e+02 2.695957564e+02 3.625087824e+02 1.30 1.902016814e+02 2.491407809e+02 3.365082969e+02 1.32 1.761678337e+02 2.299910900e+02 3.120190832e+02 1.34 1.625127175e+02 2.124522684e+02 2.889746171e+02 1.36 1.491243281e+02 1.967654725e+02 2.673150970e+02 1.38 1.360627454e+02 1.822942615e+02 2.469847889e+02 1.40 1.234544325e+02 1.686800587e+02 2.279301990e+02 1.42 1.114333473e+02 1.557519147e+02 2.100988850e+02 1.44 1.001114752e+02 1.434455002e+02 1.934387467e+02 1.46 8.956713604e+01 1.317514977e+02 1.778976646e+02 1.48 7.984344387e+01 1.206839480e+02 1.634233891e+02 1.50 7.095204020e+01 1.102618738e+02 1.499636022e+02 1.52 6.287928737e+01 1.005000261e+02 1.374668519e+02 1.54 5.569256305e+01 9.167065980e+01 1.262818992e+02 1.56 4.966376111e+01 8.461563429e+01 1.176277078e+02 1.58 4.448462992e+01 7.864096911e+01 1.104351452e+02 1.60 3.990431360e+01 7.320754865e+01 1.038804182e+02 1.62 3.576639926e+01 6.802367341e+01 9.752126313e+01 1.64 3.197619708e+01 6.295395866e+01 9.115770813e+01 1.66 2.847816558e+01 5.795696228e+01 8.473618141e+01 1.68 2.524060442e+01 5.304345467e+01 7.828495211e+01 1.70 2.224549097e+01 4.824927690e+01 7.187185354e+01 1.72 1.948193472e+01 4.361840580e+01 6.557769517e+01 1.74 1.694212730e+01 3.919300168e+01 5.948047970e+01 1.76 1.461898529e+01 3.500813137e+01 5.364690754e+01 1.78 1.250490315e+01 3.108953638e+01 4.812866609e+01 1.80 1.059111923e+01 2.745326164e+01 4.296167457e+01 1.82 8.867518969e+00 2.410636032e+01 3.816706629e+01 1.84 7.322813981e+00 2.104817198e+01 3.375311373e+01 1.86 5.944859271e+00 1.827182281e+01 2.971754042e+01 1.88 4.721006590e+00 1.576572894e+01 2.604987073e+01 1.90 3.638445449e+00 1.351495798e+01 2.273361212e+01 1.92 2.684504116e+00 1.150238420e+01 1.974816957e+01 1.94 1.846896211e+00 9.709677332e+00 1.707044840e+01 1.96 1.113909248e+00 8.118102841e+00 1.467614369e+01 1.98 4.745384303e-01 6.709136070e+00 1.254073941e+01 2.00 -8.142856732e-02 5.464911406e+00 1.064025023e+01 2.02 -5.633677654e-01 4.368532252e+00 8.951746011e+00 2.04 -9.798241704e-01 3.404267117e+00 7.453697891e+00 2.06 -1.338544889e+00 2.557655493e+00 6.126182518e+00 2.08 -1.646465538e+00 1.815543187e+00 4.950974671e+00 2.10 -1.909751269e+00 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-2.607943877e+00 -2.791081989e+00 2.48 -2.884778347e+00 -2.621879516e+00 -2.850307849e+00 2.50 -2.838510751e+00 -2.628543467e+00 -2.896730710e+00 2.52 -2.787067852e+00 -2.628871140e+00 -2.931896493e+00 2.54 -2.730626115e+00 -2.623676829e+00 -2.957184245e+00 2.56 -2.669398221e+00 -2.613658611e+00 -2.973813325e+00 2.58 -2.603682896e+00 -2.599377975e+00 -2.982812967e+00 2.60 -2.533934102e+00 -2.581304317e+00 -2.985089460e+00 2.62 -2.460833668e+00 -2.559838684e+00 -2.981462425e+00 2.64 -2.385350362e+00 -2.535319897e+00 -2.972674900e+00 2.66 -2.308759529e+00 -2.508029644e+00 -2.959401994e+00 2.68 -2.232594644e+00 -2.478196680e+00 -2.942258239e+00 2.70 -2.158512901e+00 -2.446000331e+00 -2.921803702e+00 2.72 -2.088084637e+00 -2.411573568e+00 -2.898548928e+00 2.74 -2.022553213e+00 -2.375006050e+00 -2.872958747e+00 2.76 -1.962638053e+00 -2.336347791e+00 -2.845454998e+00 2.78 -1.908448682e+00 -2.295614382e+00 -2.816418210e+00 2.80 -1.859538568e+00 -2.252795166e+00 -2.786188330e+00 2.82 -1.815074171e+00 -2.207866237e+00 -2.755064627e+00 2.84 -1.774051911e+00 -2.160810542e+00 -2.723305066e+00 2.86 -1.735297356e+00 -2.111647289e+00 -2.691125601e+00 2.88 -1.697547338e+00 -2.060471819e+00 -2.658700096e+00 2.90 -1.661682104e+00 -2.007504012e+00 -2.626161676e+00 2.92 -1.626781631e+00 -1.953137843e+00 -2.593606022e+00 2.94 -1.592445085e+00 -1.897977144e+00 -2.561096028e+00 2.96 -1.558578716e+00 -1.842836302e+00 -2.528665275e+00 2.98 -1.525144424e+00 -1.788685263e+00 -2.496315910e+00 3.00 -1.492129441e+00 -1.736531874e+00 -2.464007516e+00 3.02 -1.459530503e+00 -1.687245341e+00 -2.431640334e+00 3.04 -1.427347148e+00 -1.641243733e+00 -2.399046979e+00 3.06 -1.395579503e+00 -1.598700670e+00 -2.366011115e+00 3.08 -1.364227834e+00 -1.560192071e+00 -2.332318277e+00 3.10 -1.333292643e+00 -1.524774893e+00 -2.297818508e+00 3.12 -1.302774916e+00 -1.491819936e+00 -2.262466743e+00 3.14 -1.272676364e+00 -1.460693138e+00 -2.226320909e+00 3.16 -1.242999642e+00 -1.430851094e+00 -2.189506259e+00 3.18 -1.213748508e+00 -1.401891112e+00 -2.152171401e+00 3.20 -1.184927893e+00 -1.373552332e+00 -2.114457047e+00 3.22 -1.156543876e+00 -1.345686992e+00 -2.076483400e+00 3.24 -1.128603552e+00 -1.318222487e+00 -2.038350495e+00 3.26 -1.101114790e+00 -1.291128492e+00 -2.000143207e+00 3.28 -1.074085910e+00 -1.264394859e+00 -1.961935762e+00 3.30 -1.047525285e+00 -1.238019557e+00 -1.923794410e+00 3.32 -1.021440925e+00 -1.212003292e+00 -1.885778741e+00 3.34 -9.958400665e-01 -1.186347549e+00 -1.847942406e+00 3.36 -9.707288100e-01 -1.161054033e+00 -1.810333616e+00 3.38 -9.461118304e-01 -1.136124558e+00 -1.772995577e+00 3.40 -9.219921841e-01 -1.111561026e+00 -1.735966872e+00 3.42 -8.983712173e-01 -1.087365403e+00 -1.699281818e+00 3.44 -8.752485706e-01 -1.063539676e+00 -1.662970790e+00 3.46 -8.526222694e-01 -1.040085775e+00 -1.627060520e+00 3.48 -8.304888772e-01 -1.017005475e+00 -1.591557883e+00 3.50 -8.088436911e-01 -9.943002867e-01 -1.556089297e+00 3.52 -7.876809569e-01 -9.719713402e-01 -1.519788132e+00 3.54 -7.669940833e-01 -9.500192691e-01 -1.484410316e+00 3.56 -7.467758407e-01 -9.284441157e-01 -1.450934637e+00 3.58 -7.270185345e-01 -9.072452554e-01 -1.417952436e+00 3.60 -7.077141479e-01 -8.864213505e-01 -1.385471784e+00 3.62 -6.888544546e-01 -8.659703359e-01 -1.353498842e+00 3.64 -6.704311043e-01 -8.458894362e-01 -1.322038036e+00 3.66 -6.524356863e-01 -8.261752127e-01 -1.291092224e+00 3.68 -6.348597768e-01 -8.068236358e-01 -1.260662867e+00 3.70 -6.176949763e-01 -7.878301782e-01 -1.230750195e+00 3.72 -6.009329401e-01 -7.691899225e-01 -1.201353380e+00 3.74 -5.845654069e-01 -7.508976781e-01 -1.172470707e+00 3.76 -5.685842257e-01 -7.329481016e-01 -1.144099749e+00 3.78 -5.529813834e-01 -7.153358160e-01 -1.116237542e+00 3.80 -5.377490320e-01 -6.980555238e-01 -1.088880751e+00 3.82 -5.228795149e-01 -6.811021124e-01 -1.062025840e+00 3.84 -5.083653921e-01 -6.644707455e-01 -1.035669220e+00 3.86 -4.941994615e-01 -6.481569398e-01 -1.009807387e+00 3.88 -4.803747761e-01 -6.321566233e-01 -9.844370374e-01 3.90 -4.668846546e-01 -6.164661728e-01 -9.595551504e-01 3.92 -4.537226851e-01 -6.010824283e-01 -9.351590438e-01 3.94 -4.408827203e-01 -5.860026846e-01 -9.112463907e-01 3.96 -4.283588643e-01 -5.712246575e-01 -8.878152001e-01 3.98 -4.161454512e-01 -5.567464281e-01 -8.648637621e-01 4.00 -4.042370158e-01 -5.425663674e-01 -8.423905611e-01 4.02 -3.925156110e-01 -5.286830452e-01 -8.203941640e-01 4.04 -3.795057827e-01 -5.150951288e-01 -7.988730912e-01 4.06 -3.969128189e-01 -5.018012779e-01 -7.778256799e-01 4.08 -3.765058512e-01 -4.888000434e-01 -7.572499502e-01 4.10 -3.651966039e-01 -4.760897732e-01 -7.371434827e-01 4.12 -3.544059993e-01 -4.636685342e-01 -7.175033153e-01 4.14 -3.439040404e-01 -4.515340504e-01 -6.983258660e-01 4.16 -3.336851777e-01 -4.396836628e-01 -6.796068848e-01 4.18 -3.237437886e-01 -4.281143086e-01 -6.613414350e-01 4.20 -3.140741782e-01 -4.168225219e-01 -6.435239038e-01 4.22 -3.046705867e-01 -4.058044507e-01 -6.261480386e-01 4.24 -2.955272017e-01 -3.950558894e-01 -6.092070035e-01 4.26 -2.866381747e-01 -3.845068173e-01 -5.926934521e-01 4.28 -2.779976401e-01 -3.728551487e-01 -5.765996094e-01 4.30 -2.695997348e-01 -3.567342815e-01 -5.609173585e-01 4.32 -2.614386186e-01 -3.357003554e-01 -5.456383259e-01 4.34 -2.535084920e-01 -3.235963791e-01 -5.307539623e-01 4.36 -2.458036137e-01 -3.151443019e-01 -5.162556154e-01 4.38 -2.383183144e-01 -3.068979722e-01 -5.021345935e-01 4.40 -2.304578034e-01 -2.988531182e-01 -4.883822177e-01 4.42 -2.118075850e-01 -2.910054725e-01 -4.749898646e-01 4.44 -1.558619113e-01 -2.833507929e-01 -4.619489988e-01 4.46 -5.499343093e-02 -2.758848776e-01 -4.492511972e-01 4.48 -1.617876904e-02 -2.686035762e-01 -4.368881661e-01 4.50 -1.543403559e-02 -2.615027972e-01 -4.248517527e-01 4.52 -1.472226614e-02 -2.545785127e-01 -4.131339527e-01 4.54 -1.404207369e-02 -2.478267611e-01 -4.017269150e-01 4.56 -1.339212527e-02 -2.412436490e-01 -3.906229434e-01 4.58 -1.277114034e-02 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