# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Mendelev-M-I-Kramer-M-J-Hao-S-G-et-al--Ni-Zr # implementation = 2012--Mendelev-M-I--Ni-Zr--LAMMPS--ipr1 # composition = NiZr3 # 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 2022-05-24 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 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.759820169e+04 nan nan 1.14 2.536000505e+04 nan nan 1.16 2.327612300e+04 nan nan 1.18 2.133446176e+04 nan nan 1.20 1.952358529e+04 nan nan 1.22 1.783276839e+04 nan nan 1.24 1.625223408e+04 2.574085247e+04 nan 1.26 1.477314393e+04 2.380579298e+04 2.729107428e+04 1.28 1.338708946e+04 2.199119220e+04 2.531504042e+04 1.30 1.208659772e+04 2.028800068e+04 2.346033395e+04 1.32 1.086490858e+04 1.868777873e+04 2.171808584e+04 1.34 9.715807459e+03 1.718274901e+04 2.008005407e+04 1.36 8.633783979e+03 1.576600378e+04 1.853873164e+04 1.38 7.614017323e+03 1.443158659e+04 1.708705894e+04 1.40 6.652012724e+03 1.317402699e+04 1.571846107e+04 1.42 5.743562279e+03 1.198808511e+04 1.442672142e+04 1.44 4.885492139e+03 1.086885837e+04 1.320608435e+04 1.46 4.132254628e+03 9.811574050e+03 1.205138546e+04 1.48 3.502191539e+03 8.811881639e+03 1.095801048e+04 1.50 2.973271112e+03 7.865865018e+03 9.921636711e+03 1.52 2.527639778e+03 6.969830149e+03 8.938259502e+03 1.54 2.150835564e+03 6.120203503e+03 8.004294146e+03 1.56 1.831132378e+03 5.313580141e+03 7.116687055e+03 1.58 1.558933599e+03 4.560474897e+03 6.272948778e+03 1.60 1.326320980e+03 3.914135560e+03 5.470816092e+03 1.62 1.126763417e+03 3.364095689e+03 4.713563509e+03 1.64 9.548838934e+02 2.894765438e+03 4.054914158e+03 1.66 8.062612328e+02 2.493375698e+03 3.494431949e+03 1.68 6.780222715e+02 2.149309261e+03 3.016246200e+03 1.70 5.703436531e+02 1.853642516e+03 2.607185725e+03 1.72 4.801975356e+02 1.598871187e+03 2.256301808e+03 1.74 4.046421491e+02 1.378685086e+03 1.954440280e+03 1.76 3.412348177e+02 1.187779244e+03 1.693933081e+03 1.78 2.879516850e+02 1.021702657e+03 1.468357447e+03 1.80 2.431179070e+02 8.767203691e+02 1.272343188e+03 1.82 2.053424787e+02 7.496973800e+02 1.101402413e+03 1.84 1.734770043e+02 6.398779722e+02 9.517850400e+02 1.86 1.465642805e+02 5.466267080e+02 8.203566980e+02 1.88 1.238042420e+02 4.673642962e+02 7.047191599e+02 1.90 1.045771447e+02 3.999290289e+02 6.053036926e+02 1.92 8.833978246e+01 3.424975574e+02 5.204236461e+02 1.94 7.460440622e+01 2.935301050e+02 4.478562436e+02 1.96 6.296445814e+01 2.517273701e+02 3.857244580e+02 1.98 5.308061730e+01 2.159933857e+02 3.324431009e+02 2.00 4.467026829e+01 1.854066048e+02 2.866745714e+02 2.02 3.749917241e+01 1.592093556e+02 2.472894948e+02 2.04 3.137403917e+01 1.367348762e+02 2.133372960e+02 2.06 2.613610198e+01 1.174148118e+02 1.840227607e+02 2.08 2.165357294e+01 1.007703283e+02 1.586804313e+02 2.10 1.781367140e+01 8.640001352e+01 1.367540140e+02 2.12 1.451827937e+01 7.396929102e+01 1.177741492e+02 2.14 1.168299429e+01 6.320051504e+01 1.013395299e+02 2.16 9.236067720e+00 5.386312922e+01 8.710371521e+01 2.18 7.116983294e+00 4.576383054e+01 7.476557978e+01 2.20 5.275670463e+00 3.873976405e+01 6.406382864e+01 2.22 3.671494581e+00 3.265081245e+01 5.477237739e+01 2.24 2.271334741e+00 2.737371306e+01 4.669625980e+01 2.26 1.047689200e+00 2.279913480e+01 3.966802795e+01 2.28 -2.320484431e-02 1.883069416e+01 3.354457414e+01 2.30 -9.623889685e-01 1.538399375e+01 2.820355219e+01 2.32 -1.780366684e+00 1.240529169e+01 2.356859597e+01 2.34 -2.486883650e+00 9.845041034e+00 1.956886735e+01 2.36 -3.097134524e+00 7.641137336e+00 1.611367982e+01 2.38 -3.623443044e+00 5.740489829e+00 1.312520485e+01 2.40 -4.075485376e+00 4.098248276e+00 1.053707450e+01 2.42 -4.460523836e+00 2.676807335e+00 8.293162350e+00 2.44 -4.784547346e+00 1.444543973e+00 6.346422699e+00 2.46 -5.053405057e+00 3.750641484e-01 4.657825362e+00 2.48 -5.272937993e+00 -5.534745954e-01 3.195252633e+00 2.50 -5.449053259e+00 -1.359092472e+00 1.931400641e+00 2.52 -5.587827888e+00 -2.056800104e+00 8.421420426e-01 2.54 -5.695302206e+00 -2.659524053e+00 -9.438830453e-02 2.56 -5.777118991e+00 -3.178945269e+00 -8.986539205e-01 2.58 -5.838364513e+00 -3.625424147e+00 -1.589444240e+00 2.60 -5.883623821e+00 -4.007940818e+00 -2.183625281e+00 2.62 -5.917016332e+00 -4.334325326e+00 -2.696223151e+00 2.64 -5.942067124e+00 -4.611573945e+00 -3.140479462e+00 2.66 -5.961572933e+00 -4.846089713e+00 -3.527867178e+00 2.68 -5.977481030e+00 -5.043764464e+00 -3.868069973e+00 2.70 -5.990794483e+00 -5.210008076e+00 -4.168945255e+00 2.72 -6.001648824e+00 -5.349744898e+00 -4.436741298e+00 2.74 -6.009533933e+00 -5.467388200e+00 -4.676476054e+00 2.76 -6.013715597e+00 -5.566776457e+00 -4.892015684e+00 2.78 -6.013814333e+00 -5.651166117e+00 -5.086133350e+00 2.80 -6.009391762e+00 -5.723381546e+00 -5.260618356e+00 2.82 -5.999569745e+00 -5.785772461e+00 -5.416449837e+00 2.84 -5.983693753e+00 -5.840081205e+00 -5.554044404e+00 2.86 -5.961681284e+00 -5.887318704e+00 -5.673600297e+00 2.88 -5.933706975e+00 -5.927667489e+00 -5.775564777e+00 2.90 -5.900027210e+00 -5.960586206e+00 -5.861009092e+00 2.92 -5.860905524e+00 -5.985457664e+00 -5.931213495e+00 2.94 -5.816710452e+00 -6.001916036e+00 -5.987388982e+00 2.96 -5.767910799e+00 -6.009965323e+00 -6.030677168e+00 2.98 -5.715021040e+00 -6.009949964e+00 -6.062144991e+00 3.00 -5.658557132e+00 -6.002451231e+00 -6.082765599e+00 3.02 -5.598977595e+00 -5.988689463e+00 -6.093398780e+00 3.04 -5.536668546e+00 -5.970633716e+00 -6.094898176e+00 3.06 -5.472153587e+00 -5.950230382e+00 -6.088215125e+00 3.08 -5.406257780e+00 -5.928807997e+00 -6.074380907e+00 3.10 -5.339346048e+00 -5.907188855e+00 -6.054725827e+00 3.12 -5.270848473e+00 -5.885802213e+00 -6.031039731e+00 3.14 -5.200716501e+00 -5.864679578e+00 -6.005031196e+00 3.16 -5.130048980e+00 -5.843478495e+00 -5.977717508e+00 3.18 -5.059984446e+00 -5.821728484e+00 -5.949439432e+00 3.20 -4.991062229e+00 -5.798991053e+00 -5.920074285e+00 3.22 -4.923204640e+00 -5.774870465e+00 -5.889431662e+00 3.24 -4.855842129e+00 -5.748985913e+00 -5.857434782e+00 3.26 -4.788293129e+00 -5.720955369e+00 -5.824064144e+00 3.28 -4.719977814e+00 -5.690391567e+00 -5.789329464e+00 3.30 -4.650468675e+00 -5.656896199e+00 -5.753266592e+00 3.32 -4.579560415e+00 -5.620090470e+00 -5.715889523e+00 3.34 -4.507339996e+00 -5.579867370e+00 -5.677167206e+00 3.36 -4.434042578e+00 -5.536440281e+00 -5.637030047e+00 3.38 -4.359904037e+00 -5.489418060e+00 -5.595397273e+00 3.40 -4.285144629e+00 -5.437586818e+00 -5.552233452e+00 3.42 -4.209964305e+00 -5.380371713e+00 -5.507775130e+00 3.44 -4.134542795e+00 -5.318359388e+00 -5.462576799e+00 3.46 -4.059042986e+00 -5.252373496e+00 -5.416836842e+00 3.48 -3.983615510e+00 -5.182986565e+00 -5.369835439e+00 3.50 -3.908400511e+00 -5.110579683e+00 -5.320716477e+00 3.52 -3.833522745e+00 -5.035435459e+00 -5.269564135e+00 3.54 -3.759071575e+00 -4.957839014e+00 -5.217075806e+00 3.56 -3.685078444e+00 -4.878162586e+00 -5.163796401e+00 3.58 -3.611509108e+00 -4.796851875e+00 -5.109990963e+00 3.60 -3.538262308e+00 -4.714396336e+00 -5.055688656e+00 3.62 -3.465214409e+00 -4.631297118e+00 -5.000731040e+00 3.64 -3.392259947e+00 -4.548021503e+00 -4.944889358e+00 3.66 -3.319317569e+00 -4.464962705e+00 -4.887968943e+00 3.68 -3.246332794e+00 -4.382415357e+00 -4.829817068e+00 3.70 -3.173279918e+00 -4.300569439e+00 -4.770321111e+00 3.72 -3.100163033e+00 -4.219574406e+00 -4.709407223e+00 3.74 -3.027016081e+00 -4.139569444e+00 -4.647031902e+00 3.76 -2.953901972e+00 -4.060675916e+00 -4.583170239e+00 3.78 -2.880910746e+00 -3.982994155e+00 -4.517817626e+00 3.80 -2.808156842e+00 -3.906607266e+00 -4.450993312e+00 3.82 -2.735775599e+00 -3.831589645e+00 -4.382742981e+00 3.84 -2.663919795e+00 -3.757985882e+00 -4.313141686e+00 3.86 -2.592755837e+00 -3.685780143e+00 -4.242296055e+00 3.88 -2.522458817e+00 -3.614896678e+00 -4.170343870e+00 3.90 -2.453207005e+00 -3.545209767e+00 -4.097451856e+00 3.92 -2.385175976e+00 -3.476561072e+00 -4.023811699e+00 3.94 -2.318532543e+00 -3.408785393e+00 -3.949634278e+00 3.96 -2.253428654e+00 -3.341745857e+00 -3.875142071e+00 3.98 -2.189995485e+00 -3.275378873e+00 -3.800559501e+00 4.00 -2.128337922e+00 -3.209703063e+00 -3.726098857e+00 4.02 -2.068529698e+00 -3.144732443e+00 -3.651946612e+00 4.04 -2.010609453e+00 -3.080460808e+00 -3.578278130e+00 4.06 -1.954577983e+00 -3.016878831e+00 -3.505276184e+00 4.08 -1.900397113e+00 -2.953975521e+00 -3.433124610e+00 4.10 -1.847991785e+00 -2.891738180e+00 -3.361999070e+00 4.12 -1.797255287e+00 -2.830152511e+00 -3.292057659e+00 4.14 -1.748055718e+00 -2.769202868e+00 -3.223431646e+00 4.16 -1.700244932e+00 -2.708872600e+00 -3.156216605e+00 4.18 -1.653670477e+00 -2.649144480e+00 -3.090464275e+00 4.20 -1.608190884e+00 -2.590001186e+00 -3.026175467e+00 4.22 -1.563694646e+00 -2.531425811e+00 -2.963294406e+00 4.24 -1.520115705e+00 -2.473402389e+00 -2.901704886e+00 4.26 -1.477408572e+00 -2.415916405e+00 -2.841229647e+00 4.28 -1.435526084e+00 -2.358955283e+00 -2.781647723e+00 4.30 -1.394418864e+00 -2.302508823e+00 -2.722720986e+00 4.32 -1.354035989e+00 -2.246569584e+00 -2.664206341e+00 4.34 -1.314325775e+00 -2.191133189e+00 -2.605869639e+00 4.36 -1.275236612e+00 -2.136198540e+00 -2.547504641e+00 4.38 -1.236717909e+00 -2.081767947e+00 -2.488957603e+00 4.40 -1.198721166e+00 -2.027847133e+00 -2.430157273e+00 4.42 -1.161201111e+00 -1.974445143e+00 -2.371116226e+00 4.44 -1.124116959e+00 -1.921574116e+00 -2.311871474e+00 4.46 -1.087434017e+00 -1.869248945e+00 -2.252465433e+00 4.48 -1.051125046e+00 -1.817486797e+00 -2.192944592e+00 4.50 -1.015172190e+00 -1.766306519e+00 -2.133358433e+00 4.52 -9.795690972e-01 -1.715727903e+00 -2.073758506e+00 4.54 -9.443232451e-01 -1.665770835e+00 -2.014197611e+00 4.56 -9.094586840e-01 -1.616454322e+00 -1.954729109e+00 4.58 -8.750181631e-01 -1.567795411e+00 -1.895406340e+00 4.60 -8.410589653e-01 -1.519808002e+00 -1.836282143e+00 4.62 -8.076168173e-01 -1.472501577e+00 -1.777408475e+00 4.64 -7.746729522e-01 -1.425879849e+00 -1.718836116e+00 4.66 -7.433263982e-01 -1.379939368e+00 -1.660614454e+00 4.68 -7.134309719e-01 -1.334668265e+00 -1.602791347e+00 4.70 -6.827509586e-01 -1.290045780e+00 -1.545413051e+00 4.72 -6.506964839e-01 -1.246041624e+00 -1.488524206e+00 4.74 -6.182261293e-01 -1.202614956e+00 -1.432167881e+00 4.76 -5.872244599e-01 -1.159713385e+00 -1.376385659e+00 4.78 -5.585833237e-01 -1.117272785e+00 -1.321217770e+00 4.80 -5.325140155e-01 -1.075230488e+00 -1.266703251e+00 4.82 -5.088990417e-01 -1.033544354e+00 -1.212880138e+00 4.84 -4.874788637e-01 -9.921949776e-01 -1.159785685e+00 4.86 -4.679459944e-01 -9.511859661e-01 -1.107456587e+00 4.88 -4.499910711e-01 -9.105420485e-01 -1.055929217e+00 4.90 -4.332869178e-01 -8.703011311e-01 -1.005239881e+00 4.92 -4.175293315e-01 -8.305105572e-01 -9.554250388e-01 4.94 -4.023733290e-01 -7.912250657e-01 -9.065215720e-01 4.96 -3.875719999e-01 -7.525056790e-01 -8.585669668e-01 4.98 -3.728306177e-01 -7.144179498e-01 -8.115995117e-01 5.00 -3.576582680e-01 -6.770305201e-01 -7.656585237e-01 5.02 -3.428942166e-01 -6.404146066e-01 -7.207846665e-01 5.04 -3.292392186e-01 -6.046426260e-01 -6.770193637e-01 5.06 -3.172326084e-01 -5.697834285e-01 -6.344061426e-01 5.08 -3.048049049e-01 -5.359092960e-01 -5.929894896e-01 5.10 -2.902809032e-01 -5.030807459e-01 -5.528156640e-01 5.12 -2.730263005e-01 -4.712573748e-01 -5.139309232e-01 5.14 -2.530651217e-01 -4.405884016e-01 -4.763788468e-01 5.16 -2.310371647e-01 -4.113030526e-01 -4.402113363e-01 5.18 -2.087311878e-01 -3.842644360e-01 -4.052549844e-01 5.20 -1.874432442e-01 -3.596985851e-01 -3.721954778e-01 5.22 -1.679242622e-01 -3.365859848e-01 -3.409103659e-01 5.24 -1.505528385e-01 -3.112376188e-01 -3.126179463e-01 5.26 -1.354622891e-01 -2.811518129e-01 -2.876443000e-01 5.28 -1.226317553e-01 -2.473180134e-01 -2.590010754e-01 5.30 -1.119496178e-01 -2.134020493e-01 -2.240035504e-01 5.32 -1.032560574e-01 -1.830227729e-01 -1.850734582e-01 5.34 -9.637033141e-02 -1.578757771e-01 -1.484600487e-01 5.36 -9.110721200e-02 -1.382812895e-01 -1.178899728e-01 5.38 -8.728605023e-02 -1.238585785e-01 -9.434500635e-02 5.40 -8.473509595e-02 -1.139246987e-01 -7.745907881e-02 5.42 -8.329300169e-02 -1.077131340e-01 -6.630965455e-02 5.44 -8.280886909e-02 -1.044809866e-01 -5.982904110e-02 5.46 -8.314174303e-02 -1.035520376e-01 -5.699185585e-02 5.48 -8.416011187e-02 -1.043266709e-01 -5.688173067e-02 5.50 -8.574171697e-02 -1.062776256e-01 -5.870100429e-02 5.52 -8.777379692e-02 -1.089432940e-01 -6.176141417e-02 5.54 -9.015377642e-02 -1.119341196e-01 -6.548974927e-02 5.56 -9.279034311e-02 -1.149419459e-01 -6.943789959e-02 5.58 -9.560482466e-02 -1.177406278e-01 -7.328117874e-02 5.60 -9.853277293e-02 -1.201877613e-01 -7.681962020e-02 5.62 -1.015248718e-01 -1.222243549e-01 -7.997694864e-02 5.64 -1.045397348e-01 -1.238403673e-01 -8.274863606e-02 5.66 -1.075360721e-01 -1.250376946e-01 -8.514619325e-02 5.68 -1.104725091e-01 -1.258258166e-01 -8.719047047e-02 5.70 -1.133081632e-01 -1.262208271e-01 -8.891005068e-02 5.72 -1.160031907e-01 -1.262445105e-01 -9.033973767e-02 5.74 -1.185192967e-01 -1.259234604e-01 -9.151912952e-02 5.76 -1.208202028e-01 -1.252882296e-01 -9.249126804e-02 5.78 -1.228720676e-01 -1.243725051e-01 -9.330135493e-02 5.80 -1.246438543e-01 -1.232123019e-01 -9.399552528e-02 5.82 -1.261076421e-01 -1.218451665e-01 -9.461966920e-02 5.84 -1.272388759e-01 -1.203093855e-01 -9.521829249e-02 5.86 -1.280165529e-01 -1.186431920e-01 -9.583340720e-02 5.88 -1.284233403e-01 -1.168839637e-01 -9.650344298e-02 5.90 -1.284456234e-01 -1.150674080e-01 -9.726217033e-02 5.92 -1.280734817e-01 -1.132267266e-01 -9.813762673e-02 5.94 -1.273005892e-01 -1.113917574e-01 -9.915103680e-02 5.96 -1.261240406e-01 -1.095880853e-01 -1.003157177e-01 5.98 -1.245440990e-01 -1.078361206e-01 -1.016359609e-01 6.00 -1.225638678e-01 -1.061501386e-01 -1.031058818e-01