# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Kolotova-L-N-Kuksin-A-Y-et-al--U-Mo # implementation = 2018--Starikov-S-V--U-Mo--LAMMPS--ipr2 # composition = Mo3U # 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 1.074053572e+02 nan nan 0.98 9.915521967e+01 nan nan 1.00 9.151281930e+01 nan nan 1.02 8.436499614e+01 nan nan 1.04 7.771338937e+01 nan nan 1.06 7.142929697e+01 1.022231613e+02 nan 1.08 6.567035720e+01 9.475250498e+01 1.063592973e+02 1.10 6.034671618e+01 8.787731699e+01 9.877661881e+01 1.12 5.543576957e+01 8.138781581e+01 9.166777558e+01 1.14 5.089101351e+01 7.538685374e+01 8.497190460e+01 1.16 4.674720051e+01 6.979247402e+01 7.869865384e+01 1.18 4.297975627e+01 6.456843171e+01 7.290323104e+01 1.20 3.952593447e+01 5.969555462e+01 6.759895751e+01 1.22 3.631923031e+01 5.515866799e+01 6.278435839e+01 1.24 3.336085068e+01 5.098229084e+01 5.842862252e+01 1.26 3.065391180e+01 4.718244687e+01 5.448362058e+01 1.28 2.819711094e+01 4.376084756e+01 5.083958418e+01 1.30 2.595719511e+01 4.067036171e+01 4.754112342e+01 1.32 2.391591833e+01 3.785937315e+01 4.447434167e+01 1.34 2.206370040e+01 3.525761833e+01 4.161648679e+01 1.36 2.038390897e+01 3.282888980e+01 3.891551491e+01 1.38 1.885772586e+01 3.055537013e+01 3.634399672e+01 1.40 1.747508309e+01 2.844315307e+01 3.388447104e+01 1.42 1.620705202e+01 2.647607916e+01 3.153016479e+01 1.44 1.504446741e+01 2.463677984e+01 2.930068591e+01 1.46 1.396233030e+01 2.290566363e+01 2.720494084e+01 1.48 1.295187035e+01 2.127520253e+01 2.524000308e+01 1.50 1.200066943e+01 1.975179280e+01 2.339934498e+01 1.52 1.108117522e+01 1.832996703e+01 2.167603542e+01 1.54 1.023421087e+01 1.699782564e+01 2.006211455e+01 1.56 9.448837064e+00 1.574794507e+01 1.856997121e+01 1.58 8.726315770e+00 1.452237621e+01 1.720644104e+01 1.60 8.052667989e+00 1.339943480e+01 1.595824766e+01 1.62 7.332856183e+00 1.233579664e+01 1.482970657e+01 1.64 6.708442948e+00 1.134786193e+01 1.380206978e+01 1.66 6.101827251e+00 1.042340264e+01 1.286456523e+01 1.68 5.521763057e+00 9.563863164e+00 1.199674982e+01 1.70 4.964332472e+00 8.772009994e+00 1.120417859e+01 1.72 4.411326377e+00 8.039730962e+00 1.051239557e+01 1.74 3.864413756e+00 7.361286500e+00 9.883190112e+00 1.76 3.328513615e+00 6.738419002e+00 9.313307587e+00 1.78 2.801967772e+00 6.174708262e+00 8.800778862e+00 1.80 2.289313101e+00 5.676935180e+00 8.347333559e+00 1.82 1.807746347e+00 5.163086522e+00 7.825617948e+00 1.84 1.362385112e+00 4.741370541e+00 7.423831223e+00 1.86 9.347469058e-01 4.336560030e+00 6.998943081e+00 1.88 5.376126259e-01 3.971253105e+00 6.586006426e+00 1.90 1.694235575e-01 3.625897379e+00 6.177146581e+00 1.92 -1.714276948e-01 3.289799910e+00 5.768325317e+00 1.94 -4.866593105e-01 2.952466933e+00 5.361862193e+00 1.96 -7.790681596e-01 2.609375856e+00 4.959494898e+00 1.98 -1.049799478e+00 2.257954169e+00 4.557709469e+00 2.00 -1.295126151e+00 1.899785730e+00 4.149052701e+00 2.02 -1.514016161e+00 1.537882119e+00 3.684734046e+00 2.04 -1.714290959e+00 1.176104730e+00 3.216348557e+00 2.06 -1.895960680e+00 8.181573510e-01 2.800789974e+00 2.08 -2.065135984e+00 4.650757837e-01 2.398931652e+00 2.10 -2.228659454e+00 1.143041501e-01 1.988471891e+00 2.12 -2.389004851e+00 -2.291017929e-01 1.587491402e+00 2.14 -2.547942125e+00 -5.590550577e-01 1.197557154e+00 2.16 -2.707016016e+00 -8.702293402e-01 8.203946452e-01 2.18 -2.866222075e+00 -1.157891431e+00 4.579456537e-01 2.20 -3.040387097e+00 -1.419881319e+00 1.100432297e-01 2.22 -3.276214276e+00 -1.661614456e+00 -2.259922527e-01 2.24 -3.491359591e+00 -1.884851926e+00 -5.519429226e-01 2.26 -3.689061878e+00 -2.090681918e+00 -8.666932089e-01 2.28 -3.873180824e+00 -2.281360832e+00 -1.164622137e+00 2.30 -4.045047471e+00 -2.459868555e+00 -1.445062136e+00 2.32 -4.283469270e+00 -2.628073349e+00 -1.711279632e+00 2.34 -4.599723890e+00 -2.787510250e+00 -1.962051627e+00 2.36 -4.855990307e+00 -2.939128224e+00 -2.192466074e+00 2.38 -5.086390327e+00 -3.082604261e+00 -2.407682234e+00 2.40 -5.286233818e+00 -3.245145188e+00 -2.608330874e+00 2.42 -5.450205903e+00 -3.435480683e+00 -2.794574514e+00 2.44 -5.579844980e+00 -3.614277759e+00 -2.966084777e+00 2.46 -5.681207366e+00 -3.779663871e+00 -3.187481977e+00 2.48 -5.761233729e+00 -3.933899499e+00 -3.393251679e+00 2.50 -5.824448908e+00 -4.088372420e+00 -3.569916239e+00 2.52 -5.872670620e+00 -4.300387045e+00 -3.720148466e+00 2.54 -5.906544185e+00 -4.593740339e+00 -3.848393311e+00 2.56 -5.926267007e+00 -4.837813250e+00 -3.959645918e+00 2.58 -5.932429693e+00 -5.054288792e+00 -4.056551581e+00 2.60 -5.926029867e+00 -5.248174565e+00 -4.307834831e+00 2.62 -5.908061062e+00 -5.417818735e+00 -4.506887309e+00 2.64 -5.879716022e+00 -5.561908477e+00 -4.684304542e+00 2.66 -5.842863090e+00 -5.681467670e+00 -4.850181068e+00 2.68 -5.799320760e+00 -5.779500492e+00 -5.000746862e+00 2.70 -5.749222120e+00 -5.859701454e+00 -5.141191864e+00 2.72 -5.694225207e+00 -5.925931130e+00 -5.267486657e+00 2.74 -5.634511957e+00 -5.979882653e+00 -5.374882335e+00 2.76 -5.570755196e+00 -6.022515331e+00 -5.461915836e+00 2.78 -5.503247901e+00 -6.054490879e+00 -5.534804426e+00 2.80 -5.431087737e+00 -6.076106955e+00 -5.605441144e+00 2.82 -5.353423981e+00 -6.087327248e+00 -5.668905107e+00 2.84 -5.269966125e+00 -6.087785803e+00 -5.724235896e+00 2.86 -5.180840871e+00 -6.076801365e+00 -5.770569571e+00 2.88 -5.086269111e+00 -6.053734835e+00 -5.807265321e+00 2.90 -4.986585446e+00 -6.018203567e+00 -5.833840798e+00 2.92 -4.882084382e+00 -5.970180888e+00 -5.850365891e+00 2.94 -4.772914990e+00 -5.910539040e+00 -5.857450491e+00 2.96 -4.658890488e+00 -5.840940864e+00 -5.856027960e+00 2.98 -4.539232982e+00 -5.763111085e+00 -5.846710565e+00 3.00 -4.413156489e+00 -5.678941074e+00 -5.829888414e+00 3.02 -4.280508287e+00 -5.590513034e+00 -5.805799889e+00 3.04 -4.141458835e+00 -5.499995067e+00 -5.774482963e+00 3.06 -3.996595045e+00 -5.409140510e+00 -5.735949575e+00 3.08 -3.846696492e+00 -5.319361431e+00 -5.690326552e+00 3.10 -3.692939755e+00 -5.231065953e+00 -5.637858527e+00 3.12 -3.536846605e+00 -5.143655784e+00 -5.579315238e+00 3.14 -3.380426320e+00 -5.056464723e+00 -5.515285715e+00 3.16 -3.225986047e+00 -4.968831938e+00 -5.445786952e+00 3.18 -3.074978599e+00 -4.880211126e+00 -5.370725022e+00 3.20 -2.928577438e+00 -4.790233578e+00 -5.289909675e+00 3.22 -2.788868449e+00 -4.698516550e+00 -5.203058691e+00 3.24 -2.657357119e+00 -4.604741395e+00 -5.109942963e+00 3.26 -2.535011787e+00 -4.508105409e+00 -5.010665654e+00 3.28 -2.422886598e+00 -4.408171660e+00 -4.905326218e+00 3.30 -2.322212239e+00 -4.304951556e+00 -4.794284093e+00 3.32 -2.233417360e+00 -4.198611528e+00 -4.678290439e+00 3.34 -2.153150266e+00 -4.089382459e+00 -4.558233811e+00 3.36 -2.079984852e+00 -3.977410409e+00 -4.435161429e+00 3.38 -2.013166532e+00 -3.862733775e+00 -4.310310423e+00 3.40 -1.951789129e+00 -3.745321489e+00 -4.185256494e+00 3.42 -1.894849198e+00 -3.625053024e+00 -4.061492482e+00 3.44 -1.840979307e+00 -3.501793049e+00 -3.939688301e+00 3.46 -1.787119828e+00 -3.375404420e+00 -3.820128169e+00 3.48 -1.735179449e+00 -3.245744611e+00 -3.700538645e+00 3.50 -1.684211863e+00 -3.113130436e+00 -3.582503415e+00 3.52 -1.633242410e+00 -2.978080447e+00 -3.468431292e+00 3.54 -1.581082545e+00 -2.841203430e+00 -3.360335314e+00 3.56 -1.525736626e+00 -2.703239342e+00 -3.259829460e+00 3.58 -1.464950099e+00 -2.565106931e+00 -3.167187760e+00 3.60 -1.398326235e+00 -2.427951895e+00 -3.075091740e+00 3.62 -1.326749295e+00 -2.293089095e+00 -2.986211201e+00 3.64 -1.250496674e+00 -2.161482677e+00 -2.900776531e+00 3.66 -1.171789090e+00 -2.034113114e+00 -2.819014478e+00 3.68 -1.069778617e+00 -1.912227019e+00 -2.741151055e+00 3.70 -9.076098753e-01 -1.797278831e+00 -2.667311972e+00 3.72 -6.689811230e-01 -1.690536496e+00 -2.597034017e+00 3.74 -3.585342431e-01 -1.593350765e+00 -2.529667554e+00 3.76 7.643393438e-04 -1.506558299e+00 -2.464633444e+00 3.78 3.723302727e-01 -1.429779897e+00 -2.401346887e+00 3.80 7.119640443e-01 -1.362302866e+00 -2.339210950e+00 3.82 9.747560614e-01 -1.302252266e+00 -2.277608821e+00 3.84 1.124218077e+00 -1.249889483e+00 -2.215904477e+00 3.86 1.140316585e+00 -1.210972838e+00 -2.153428501e+00 3.88 1.032696779e+00 -1.186935251e+00 -2.089469162e+00 3.90 8.463450156e-01 -1.174950297e+00 -2.023255500e+00 3.92 6.330331645e-01 -1.170300201e+00 -1.953937379e+00 3.94 4.331311263e-01 -1.167866652e+00 -1.880558783e+00 3.96 2.735985953e-01 -1.162972981e+00 -1.802083076e+00 3.98 1.678549780e-01 -1.151767532e+00 -1.718305107e+00 4.00 1.135289361e-01 -1.131293903e+00 -1.624291815e+00 4.02 9.401027062e-02 -1.099640924e+00 -1.496743479e+00 4.04 8.337227271e-02 -1.056447225e+00 -1.319738191e+00 4.06 7.003691424e-02 -1.002094659e+00 -1.085830637e+00 4.08 5.581369999e-02 -9.373475297e-01 -7.949845828e-01 4.10 3.861009776e-02 -8.632999403e-01 -4.535500529e-01 4.12 1.589574675e-02 -7.813203288e-01 -7.312767694e-02 4.14 -1.420110483e-02 -6.930104850e-01 3.306586198e-01 4.16 -5.224510111e-02 -6.000332828e-01 7.394485976e-01 4.18 -9.743794452e-02 -5.053106043e-01 1.133182468e+00 4.20 -1.471156470e-01 -4.104556821e-01 1.490399022e+00 4.22 -1.973811027e-01 -3.150910871e-01 1.790245822e+00 4.24 -2.465470947e-01 -2.217087110e-01 2.013752369e+00 4.26 -2.938942241e-01 -1.348019116e-01 2.114963889e+00 4.28 -3.387475704e-01 -5.921123378e-02 2.037131750e+00 4.30 -3.805088354e-01 4.079635201e-05 1.772883661e+00 4.32 -4.188783103e-01 3.770808414e-02 1.361684491e+00 4.34 -4.537272355e-01 5.749075051e-02 8.789488892e-01 4.36 -4.848382202e-01 6.632837291e-02 4.069590890e-01 4.38 -5.120104543e-01 6.710981782e-02 9.883435671e-03 4.40 -5.350558084e-01 6.293595881e-02 -2.872404896e-01 4.42 -5.537865957e-01 5.697174828e-02 -4.818708146e-01 4.44 -5.680642814e-01 4.921880782e-02 -5.676410810e-01 4.46 -5.779170749e-01 3.853900134e-02 -5.563835955e-01 4.48 -5.833668641e-01 2.337710967e-02 -4.740675263e-01 4.50 -5.843929495e-01 2.489057589e-03 -3.551807652e-01 4.52 -5.809350906e-01 -2.454025979e-02 -2.355582261e-01 4.54 -5.728960894e-01 -5.704987143e-02 -1.311661393e-01 4.56 -5.601687019e-01 -9.333286901e-02 -4.783096322e-02 4.58 -5.428947401e-01 -1.309892706e-01 1.123644408e-02 4.60 -5.213786641e-01 -1.674118508e-01 4.638553201e-02 4.62 -4.959248829e-01 -2.010774901e-01 6.077199864e-02 4.64 -4.668603788e-01 -2.310851615e-01 5.937317343e-02 4.66 -4.346934951e-01 -2.571981437e-01 4.730687572e-02 4.68 -4.000621910e-01 -2.795833410e-01 2.856448400e-02 4.70 -3.636532175e-01 -2.984402486e-01 6.113689481e-03 4.72 -3.261695267e-01 -3.139746479e-01 -1.789495567e-02 4.74 -2.882219215e-01 -3.263865367e-01 -4.196049121e-02 4.76 -2.504270701e-01 -3.358611312e-01 -6.508878819e-02 4.78 -2.134409217e-01 -3.425682186e-01 -8.667717092e-02 4.80 -1.779393468e-01 -3.466685415e-01 -1.064356950e-01 4.82 -1.449124655e-01 -3.483262505e-01 -1.245775903e-01 4.84 -1.160598310e-01 -3.477562130e-01 -1.415181385e-01 4.86 -9.237089607e-02 -3.453705716e-01 -1.576406768e-01 4.88 -7.408513947e-02 -3.416833591e-01 -1.733243634e-01 4.90 -6.098151752e-02 -3.372535090e-01 -1.889431400e-01 4.92 -5.239564148e-02 -3.326751678e-01 -2.048666451e-01 4.94 -4.706124023e-02 -3.285522743e-01 -2.214604929e-01 4.96 -4.372273067e-02 -3.253916611e-01 -2.389961556e-01 4.98 -4.132205345e-02 -3.233337587e-01 -2.573927515e-01 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