# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = Cr3H # 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 4.632046816e+02 nan nan 0.98 4.620211093e+02 nan nan 1.00 4.614938761e+02 nan nan 1.02 4.615267528e+02 nan nan 1.04 4.620237009e+02 nan nan 1.06 4.628674223e+02 4.587563032e+02 nan 1.08 4.638975240e+02 4.564267962e+02 5.344214649e+02 1.10 4.649572571e+02 4.543628669e+02 5.327408562e+02 1.12 4.658925925e+02 4.525514638e+02 5.298791342e+02 1.14 4.665656553e+02 4.509643277e+02 5.258729626e+02 1.16 4.668525835e+02 4.495737470e+02 5.209414069e+02 1.18 4.666716244e+02 4.483521979e+02 5.154122009e+02 1.20 4.660290698e+02 4.472650863e+02 5.097110077e+02 1.22 4.650103541e+02 4.462801315e+02 5.039941543e+02 1.24 4.636961260e+02 4.453741711e+02 4.982891123e+02 1.26 4.621756680e+02 4.445289284e+02 4.926709009e+02 1.28 4.604996751e+02 4.437349364e+02 4.870587771e+02 1.30 4.586820020e+02 4.429892081e+02 4.814282460e+02 1.32 4.567308692e+02 4.422921608e+02 4.759389422e+02 1.34 4.546953103e+02 4.416443742e+02 4.707200160e+02 1.36 4.526228809e+02 4.410447610e+02 4.658388156e+02 1.38 4.506067444e+02 4.404919859e+02 4.613508789e+02 1.40 4.487026671e+02 4.399887245e+02 4.572792459e+02 1.42 4.468525179e+02 4.395316953e+02 4.536287071e+02 1.44 4.011602303e+02 4.391180642e+02 4.504024578e+02 1.46 3.472471749e+02 4.387446550e+02 4.475992779e+02 1.48 3.035224595e+02 4.384122618e+02 4.452036400e+02 1.50 2.680646960e+02 4.380684645e+02 4.432083560e+02 1.52 2.366941350e+02 4.161250795e+02 4.415979267e+02 1.54 2.109000969e+02 3.995157003e+02 4.403335401e+02 1.56 1.877569204e+02 3.887986302e+02 4.393741027e+02 1.58 1.660886607e+02 3.612892743e+02 4.302972847e+02 1.60 1.454534831e+02 3.293534496e+02 3.543653113e+02 1.62 1.247869146e+02 2.960362530e+02 2.937861508e+02 1.64 1.035202019e+02 2.604764928e+02 2.473690032e+02 1.66 8.205063259e+01 2.236472820e+02 2.131144710e+02 1.68 6.189111329e+01 1.879407254e+02 1.884956103e+02 1.70 4.467127463e+01 1.556337698e+02 1.710914658e+02 1.72 3.127567877e+01 1.281918356e+02 1.587412970e+02 1.74 2.114449513e+01 1.047170151e+02 1.494646884e+02 1.76 1.358037451e+01 8.606467874e+01 1.418128187e+02 1.78 7.931481177e+00 7.142765165e+01 1.338916657e+02 1.80 3.760419896e+00 5.991042535e+01 1.240261575e+02 1.82 8.260470924e-01 5.072299018e+01 1.121317804e+02 1.84 -1.018671704e+00 4.321195360e+01 9.842708401e+01 1.86 -1.988876866e+00 3.685044445e+01 8.328546745e+01 1.88 -2.399147412e+00 3.119013895e+01 6.683193687e+01 1.90 -2.537626812e+00 2.577455216e+01 5.110292686e+01 1.92 -2.612035676e+00 2.048888621e+01 3.730648140e+01 1.94 -2.639082025e+00 1.544501584e+01 2.605433660e+01 1.96 -2.736531230e+00 1.083565756e+01 1.744531505e+01 1.98 -2.865268100e+00 6.814983758e+00 1.124959296e+01 2.00 -2.977933153e+00 3.545763286e+00 6.966010004e+00 2.02 -3.069970536e+00 1.126988419e+00 3.996682170e+00 2.04 -3.145784155e+00 -5.055270060e-01 1.887765318e+00 2.06 -3.211064288e+00 -1.520939026e+00 3.737442276e-01 2.08 -3.266770993e+00 -2.110595803e+00 -7.122905249e-01 2.10 -3.312684837e+00 -2.429215938e+00 -1.481168616e+00 2.12 -3.346279575e+00 -2.577604180e+00 -2.029356745e+00 2.14 -3.362516439e+00 -2.667035500e+00 -2.405666680e+00 2.16 -3.356590497e+00 -2.780121244e+00 -2.644655416e+00 2.18 -3.330099916e+00 -2.871816732e+00 -2.783360149e+00 2.20 -3.289567902e+00 -2.937533845e+00 -2.853869922e+00 2.22 -3.240656401e+00 -2.978048630e+00 -2.885600666e+00 2.24 -3.186284186e+00 -3.041366471e+00 -2.893649522e+00 2.26 -3.131116127e+00 -3.105344634e+00 -2.853667386e+00 2.28 -3.078706447e+00 -3.151369429e+00 -2.859837211e+00 2.30 -3.029708658e+00 -3.180395148e+00 -2.921895821e+00 2.32 -2.983721156e+00 -3.197979706e+00 -2.982973962e+00 2.34 -2.941415572e+00 -3.212003442e+00 -3.033746996e+00 2.36 -2.902846601e+00 -3.225602933e+00 -3.074007983e+00 2.38 -2.868123503e+00 -3.238690389e+00 -3.097672647e+00 2.40 -2.836601542e+00 -3.250202321e+00 -3.103756019e+00 2.42 -2.807242378e+00 -3.259617617e+00 -3.096478939e+00 2.44 -2.778174525e+00 -3.266244504e+00 -3.079942170e+00 2.46 -2.748537410e+00 -3.268204530e+00 -3.057102772e+00 2.48 -2.719556520e+00 -3.264394417e+00 -3.027396071e+00 2.50 -2.692535302e+00 -3.254953763e+00 -2.990247033e+00 2.52 -2.668381465e+00 -3.239985103e+00 -2.953843535e+00 2.54 -2.648339560e+00 -3.219972628e+00 -2.927973448e+00 2.56 -2.634180563e+00 -3.195781391e+00 -2.892808402e+00 2.58 -2.626011199e+00 -3.168246638e+00 -2.811584516e+00 2.60 -2.618797250e+00 -3.137793535e+00 -2.674836654e+00 2.62 -2.601773534e+00 -3.102829032e+00 -2.518225818e+00 2.64 -2.560249194e+00 -3.054658837e+00 -2.388929540e+00 2.66 -2.475142971e+00 -2.983521953e+00 -2.309724026e+00 2.68 -2.333362176e+00 -2.882700087e+00 -2.281826145e+00 2.70 -2.146169500e+00 -2.758837216e+00 -2.299112179e+00 2.72 -1.940646361e+00 -2.627191422e+00 -2.350490680e+00 2.74 -1.763541881e+00 -2.506959865e+00 -2.423191806e+00 2.76 -1.572527731e+00 -2.410235145e+00 -2.503972734e+00 2.78 -1.384687042e+00 -2.334486768e+00 -2.580948145e+00 2.80 -1.209784257e+00 -2.279051024e+00 -2.647498328e+00 2.82 -1.056024521e+00 -2.236753736e+00 -2.698182766e+00 2.84 -9.312736540e-01 -2.216543435e+00 -2.730209780e+00 2.86 -8.415215535e-01 -2.205719168e+00 -2.741861618e+00 2.88 -7.746355715e-01 -2.196646317e+00 -2.733643762e+00 2.90 -7.174407303e-01 -2.182399817e+00 -2.709808086e+00 2.92 -6.643571594e-01 -2.158343747e+00 -2.674586464e+00 2.94 -6.128709869e-01 -2.127021619e+00 -2.632154703e+00 2.96 -5.683382732e-01 -2.092207575e+00 -2.586702375e+00 2.98 -5.296633034e-01 -2.054218979e+00 -2.540714742e+00 3.00 -4.935267576e-01 -2.007086118e+00 -2.496202611e+00 3.02 -4.589519192e-01 -1.952829706e+00 -2.455232077e+00 3.04 -4.261705666e-01 -1.890069430e+00 -2.419695566e+00 3.06 -3.951947749e-01 -1.817814076e+00 -2.389375896e+00 3.08 -3.656453470e-01 -1.736562991e+00 -2.358638402e+00 3.10 -3.373599434e-01 -1.646100698e+00 -2.321241846e+00 3.12 -3.123839613e-01 -1.547702182e+00 -2.275872670e+00 3.14 -2.934519467e-01 -1.443374005e+00 -2.221725789e+00 3.16 -2.829561823e-01 -1.334732138e+00 -2.156507938e+00 3.18 -2.807830955e-01 -1.223812101e+00 -2.077506968e+00 3.20 -2.847630094e-01 -1.113146446e+00 -1.981985762e+00 3.22 -2.920039899e-01 -1.011355329e+00 -1.866767697e+00 3.24 -2.998367761e-01 -9.151338232e-01 -1.734351936e+00 3.26 -3.059441627e-01 -8.255918683e-01 -1.606179898e+00 3.28 -3.081365947e-01 -7.439241434e-01 -1.453505120e+00 3.30 -3.044804904e-01 -6.693639178e-01 -1.289363216e+00 3.32 -2.944139666e-01 -6.011091041e-01 -1.121728705e+00 3.34 -2.820704514e-01 -5.382770342e-01 -9.549697983e-01 3.36 -2.692019950e-01 -4.799751079e-01 -7.937415402e-01 3.38 -2.565242794e-01 -4.253155398e-01 -6.429522567e-01 3.40 -2.447591743e-01 -3.733839689e-01 -5.076679453e-01 3.42 -2.344431106e-01 -3.225188550e-01 -3.907164594e-01 3.44 -2.259968351e-01 -2.731126971e-01 -2.924488572e-01 3.46 -2.198581677e-01 -2.293722740e-01 -2.153187752e-01 3.48 -2.162145606e-01 -1.951751710e-01 -1.583694470e-01 3.50 -2.154082630e-01 -1.734188064e-01 -1.192197457e-01 3.52 -2.176630986e-01 -1.656860331e-01 -9.601601491e-02 3.54 -2.231860995e-01 -1.712090964e-01 -8.770739136e-02 3.56 -2.319147712e-01 -1.865630102e-01 -9.333145132e-02 3.58 -2.434424280e-01 -2.059215658e-01 -1.120305115e-01 3.60 -2.571319221e-01 -2.219348241e-01 -1.408389441e-01 3.62 -2.723984862e-01 -2.276112224e-01 -1.746037665e-01 3.64 -2.891784006e-01 -2.205292942e-01 -2.070235403e-01 3.66 -3.074163732e-01 -2.025096564e-01 -2.316875387e-01 3.68 -3.270517624e-01 -1.776073239e-01 -2.430446323e-01 3.70 -3.480208308e-01 -1.508439927e-01 -2.374716926e-01 3.72 -3.702756282e-01 -1.271394026e-01 -2.144081468e-01 3.74 -3.937821613e-01 -1.105469315e-01 -1.779849509e-01 3.76 -4.185015909e-01 -1.035538060e-01 -1.375113005e-01 3.78 -4.443964314e-01 -1.067355545e-01 -1.027449387e-01 3.80 -4.714061615e-01 -1.189694148e-01 -8.135659644e-02 3.82 -4.991713002e-01 -1.392134520e-01 -7.785897836e-02 3.84 -5.271455821e-01 -1.665758775e-01 -9.326673358e-02 3.86 -5.548020852e-01 -1.996388045e-01 -1.253858950e-01 3.88 -5.816338854e-01 -2.365105444e-01 -1.696195671e-01 3.90 -6.070732827e-01 -2.752701770e-01 -2.200791899e-01 3.92 -6.305042095e-01 -3.146228222e-01 -2.707738779e-01 3.94 -6.513287689e-01 -3.534288346e-01 -3.169925534e-01 3.96 -6.689949177e-01 -3.907306438e-01 -3.569460052e-01 3.98 -6.829742258e-01 -4.259195154e-01 -3.901987473e-01 4.00 -6.927486562e-01 -4.585330706e-01 -4.165588917e-01 4.02 -6.978027409e-01 -4.881608171e-01 -4.358727965e-01 4.04 -6.976650112e-01 -5.145814291e-01 -4.483541019e-01 4.06 -6.921216189e-01 -5.378466024e-01 -4.549104822e-01 4.08 -6.817911897e-01 -5.580259993e-01 -4.565043466e-01 4.10 -6.675331454e-01 -5.751879422e-01 -4.540835091e-01 4.12 -6.502030633e-01 -5.893993018e-01 -4.485877391e-01 4.14 -6.306645547e-01 -6.007254738e-01 -4.409543391e-01 4.16 -6.097926683e-01 -6.092305669e-01 -4.321212619e-01 4.18 -5.883650306e-01 -6.149765701e-01 -4.229276953e-01 4.20 -5.670637486e-01 -6.180297036e-01 -4.137556192e-01 4.22 -5.465940259e-01 -6.184578336e-01 -4.048822177e-01 4.24 -5.276900049e-01 -6.163251251e-01 -3.966037418e-01 4.26 -5.111115255e-01 -6.116886045e-01 -3.892135784e-01 4.28 -4.976260402e-01 -6.045569319e-01 -3.829412466e-01 4.30 -4.880000436e-01 -5.949349402e-01 -3.779623290e-01 4.32 -4.825876675e-01 -5.832568919e-01 -3.744506484e-01 4.34 -4.808241045e-01 -5.702059199e-01 -3.725518237e-01 4.36 -4.819517133e-01 -5.562851389e-01 -3.721285012e-01 4.38 -4.851652943e-01 -5.418942925e-01 -3.728796833e-01 4.40 -4.896542850e-01 -5.274361961e-01 -3.750192281e-01 4.42 -4.946272334e-01 -5.133198861e-01 -3.789891512e-01 4.44 -4.993149211e-01 -4.999556928e-01 -3.847361841e-01 4.46 -5.031610081e-01 -4.877539486e-01 -3.922096695e-01 4.48 -5.057485543e-01 -4.771317309e-01 -4.013581770e-01 4.50 -5.066664213e-01 -4.685121462e-01 -4.121291656e-01 4.52 -5.055068883e-01 -4.623224770e-01 -4.244689809e-01 4.54 -5.018649365e-01 -4.589941308e-01 -4.383243407e-01 4.56 -4.953607092e-01 -4.589695875e-01 -4.536576604e-01 4.58 -4.860959045e-01 -4.624883798e-01 -4.704437842e-01 4.60 -4.746611089e-01 -4.693016455e-01 -4.886566873e-01 4.62 -4.616675187e-01 -4.790880813e-01 -5.082693644e-01 4.64 -4.477103242e-01 -4.915218858e-01 -5.292538771e-01 4.66 -4.333568761e-01 -5.062126089e-01 -5.514906692e-01 4.68 -4.191291893e-01 -5.225892007e-01 -5.745926443e-01 4.70 -4.055422975e-01 -5.400514682e-01 -5.981262076e-01 4.72 -3.930906082e-01 -5.580036162e-01 -6.216637732e-01 4.74 -3.820702193e-01 -5.758546843e-01 -6.447836270e-01 4.76 -3.726812753e-01 -5.930191737e-01 -6.670703413e-01 4.78 -3.651269787e-01 -6.089163634e-01 -6.881138131e-01 4.80 -3.596129607e-01 -6.229697113e-01 -7.075091387e-01 4.82 -3.562887684e-01 -6.346050409e-01 -7.248549870e-01 4.84 -3.548712666e-01 -6.432803359e-01 -7.397586097e-01 4.86 -3.548743252e-01 -6.487485266e-01 -7.518376829e-01 4.88 -3.558387981e-01 -6.509276281e-01 -7.607097048e-01 4.90 -3.573084524e-01 -6.497346226e-01 -7.659902216e-01 4.92 -3.588263601e-01 -6.450838753e-01 -7.672903719e-01 4.94 -3.599355080e-01 -6.368837096e-01 -7.642148226e-01 4.96 -3.601834975e-01 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