# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = HV3 # 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 1.698375722e+02 nan nan 0.92 1.585464629e+02 nan nan 0.94 1.479183820e+02 nan nan 0.96 1.379176361e+02 nan nan 0.98 1.285102478e+02 1.611387441e+02 nan 1.00 1.196638925e+02 1.511886954e+02 nan 1.02 1.113478356e+02 1.417824287e+02 1.476818058e+02 1.04 1.035328692e+02 1.328926156e+02 1.388172196e+02 1.06 9.619125060e+01 1.244931522e+02 1.304259944e+02 1.08 8.929664113e+01 1.165591187e+02 1.224843533e+02 1.10 8.282404602e+01 1.090667376e+02 1.149696617e+02 1.12 7.674975604e+01 1.019933335e+02 1.078603751e+02 1.14 7.105129035e+01 9.531729141e+01 1.011359884e+02 1.16 6.570734101e+01 8.901801684e+01 9.477698874e+01 1.18 6.069771915e+01 8.307589531e+01 8.876480880e+01 1.20 5.600330284e+01 7.747225323e+01 8.308178328e+01 1.22 5.160598670e+01 7.218931934e+01 7.771110683e+01 1.24 4.748863338e+01 6.721018700e+01 7.263679384e+01 1.26 4.363502672e+01 6.251877748e+01 6.784364011e+01 1.28 4.002982674e+01 5.809980428e+01 6.331718620e+01 1.30 3.665852642e+01 5.393873840e+01 5.904368237e+01 1.32 3.350741021e+01 5.002177477e+01 5.501005519e+01 1.34 3.056351429e+01 4.633579978e+01 5.120387554e+01 1.36 2.781458845e+01 4.286835985e+01 4.761332815e+01 1.38 2.524905971e+01 3.960763116e+01 4.422718247e+01 1.40 2.285599750e+01 3.654239049e+01 4.103476486e+01 1.42 2.062508043e+01 3.366198714e+01 3.802593206e+01 1.44 1.854656453e+01 3.095631594e+01 3.519104588e+01 1.46 1.661125304e+01 2.841579134e+01 3.252094902e+01 1.48 1.481046755e+01 2.603132253e+01 3.000694200e+01 1.50 1.313602056e+01 2.379428962e+01 2.764076120e+01 1.52 1.158018932e+01 2.169652077e+01 2.541455783e+01 1.54 1.013569098e+01 1.973027037e+01 2.332087795e+01 1.56 8.795658938e+00 1.788819806e+01 2.135264334e+01 1.58 7.553620377e+00 1.616334882e+01 1.950313333e+01 1.60 6.403474896e+00 1.454913380e+01 1.776596741e+01 1.62 5.339474254e+00 1.303931207e+01 1.613508870e+01 1.64 4.356203118e+00 1.162797327e+01 1.460474819e+01 1.66 3.448560805e+00 1.030952094e+01 1.316948963e+01 1.68 2.611743967e+00 9.078656681e+00 1.182413529e+01 1.70 1.841230164e+00 7.930365087e+00 1.056377225e+01 1.72 1.132762302e+00 6.859899333e+00 9.383739363e+00 1.74 4.823338838e-01 5.862767479e+00 8.279614932e+00 1.76 -1.138249679e-01 4.934719422e+00 7.247204831e+00 1.78 -6.592607381e-01 4.071734479e+00 6.282531290e+00 1.80 -1.157309051e+00 3.270009572e+00 5.381822172e+00 1.82 -1.611106529e+00 2.525947989e+00 4.541500771e+00 1.84 -2.023602014e+00 1.836148696e+00 3.758176103e+00 1.86 -2.397567187e+00 1.197396177e+00 3.028633654e+00 1.88 -2.735606613e+00 6.066507775e-01 2.349826577e+00 1.90 -3.040167234e+00 6.103952710e-02 1.718867315e+00 1.92 -3.313547359e+00 -4.421525773e-01 1.133019629e+00 1.94 -3.557905146e+00 -9.054908531e-01 5.896909998e-01 1.96 -3.775266633e+00 -1.331398793e+00 8.642541901e-02 1.98 -3.967533315e+00 -1.722165534e+00 -3.791034887e-01 2.00 -4.136489317e+00 -2.079952939e+00 -8.090989986e-01 2.02 -4.283808156e+00 -2.406802330e+00 -1.205647502e+00 2.04 -4.411059139e+00 -2.704640864e+00 -1.570724419e+00 2.06 -4.519713397e+00 -2.975287595e+00 -1.906199825e+00 2.08 -4.611149587e+00 -3.220459216e+00 -2.213843792e+00 2.10 -4.686659279e+00 -3.441775507e+00 -2.495331479e+00 2.12 -4.747452029e+00 -3.640764509e+00 -2.752247963e+00 2.14 -4.794660180e+00 -3.818867417e+00 -2.986092838e+00 2.16 -4.829343384e+00 -3.977443235e+00 -3.198284578e+00 2.18 -4.852492873e+00 -4.117773173e+00 -3.390164697e+00 2.20 -4.865035487e+00 -4.241064829e+00 -3.563001691e+00 2.22 -4.867837475e+00 -4.348456144e+00 -3.717994789e+00 2.24 -4.861708074e+00 -4.441019152e+00 -3.856277521e+00 2.26 -4.847402894e+00 -4.519763537e+00 -3.978921100e+00 2.28 -4.825627100e+00 -4.585639996e+00 -4.086937646e+00 2.30 -4.797038417e+00 -4.639543433e+00 -4.181283236e+00 2.32 -4.762249963e+00 -4.682315980e+00 -4.262860814e+00 2.34 -4.721832915e+00 -4.714749855e+00 -4.332522950e+00 2.36 -4.676319022e+00 -4.737590080e+00 -4.391074457e+00 2.38 -4.626202979e+00 -4.751537042e+00 -4.439274880e+00 2.40 -4.571944653e+00 -4.757248924e+00 -4.477840866e+00 2.42 -4.513971186e+00 -4.755344008e+00 -4.507448400e+00 2.44 -4.452678977e+00 -4.746402851e+00 -4.528734943e+00 2.46 -4.388435539e+00 -4.730970348e+00 -4.542301452e+00 2.48 -4.321581258e+00 -4.709557682e+00 -4.548714305e+00 2.50 -4.252431043e+00 -4.682644169e+00 -4.548507121e+00 2.52 -4.181275874e+00 -4.650679008e+00 -4.542182496e+00 2.54 -4.108384270e+00 -4.614082931e+00 -4.530213643e+00 2.56 -4.034003661e+00 -4.573249767e+00 -4.513045956e+00 2.58 -3.958361680e+00 -4.528547920e+00 -4.491098486e+00 2.60 -3.881667381e+00 -4.480321770e+00 -4.464765352e+00 2.62 -3.804112383e+00 -4.428892997e+00 -4.434417071e+00 2.64 -3.725871946e+00 -4.374561826e+00 -4.400401822e+00 2.66 -3.647105987e+00 -4.317608219e+00 -4.363046653e+00 2.68 -3.567960028e+00 -4.258292991e+00 -4.322658612e+00 2.70 -3.488566104e+00 -4.196858869e+00 -4.279525834e+00 2.72 -3.409043602e+00 -4.133531500e+00 -4.233918562e+00 2.74 -3.329500070e+00 -4.068520397e+00 -4.186090122e+00 2.76 -3.250031969e+00 -4.002019845e+00 -4.136277845e+00 2.78 -3.170725401e+00 -3.934209754e+00 -4.084703937e+00 2.80 -3.091656790e+00 -3.865256475e+00 -4.031576317e+00 2.82 -3.012893547e+00 -3.795313577e+00 -3.977089394e+00 2.84 -2.934494697e+00 -3.724522586e+00 -3.921424818e+00 2.86 -2.856511531e+00 -3.653013697e+00 -3.864752185e+00 2.88 -2.778988201e+00 -3.580906460e+00 -3.807229709e+00 2.90 -2.701962067e+00 -3.508310445e+00 -3.749004852e+00 2.92 -2.625464796e+00 -3.435325885e+00 -3.690214931e+00 2.94 -2.549522650e+00 -3.362044314e+00 -3.630987684e+00 2.96 -2.474157159e+00 -3.288549200e+00 -3.571441814e+00 2.98 -2.399385800e+00 -3.214916571e+00 -3.511687498e+00 3.00 -2.325222704e+00 -3.141215657e+00 -3.451826870e+00 3.02 -2.251679409e+00 -3.067509543e+00 -3.391954485e+00 3.04 -2.178765679e+00 -2.993855800e+00 -3.332157750e+00 3.06 -2.106490399e+00 -2.920307268e+00 -3.272517336e+00 3.08 -2.034862551e+00 -2.846912977e+00 -3.213107570e+00 3.10 -1.963892300e+00 -2.773718444e+00 -3.153996797e+00 3.12 -1.893592169e+00 -2.700766929e+00 -3.095247739e+00 3.14 -1.823978325e+00 -2.628100240e+00 -3.036917816e+00 3.16 -1.755071973e+00 -2.555759712e+00 -2.979059461e+00 3.18 -1.686900822e+00 -2.483787247e+00 -2.921720418e+00 3.20 -1.619500620e+00 -2.412226426e+00 -2.864944019e+00 3.22 -1.552916698e+00 -2.341123673e+00 -2.808769445e+00 3.24 -1.487205470e+00 -2.270529449e+00 -2.753231980e+00 3.26 -1.422435794e+00 -2.200499458e+00 -2.698363245e+00 3.28 -1.358690085e+00 -2.131095816e+00 -2.644191417e+00 3.30 -1.296065062e+00 -2.062388134e+00 -2.590741445e+00 3.32 -1.234671952e+00 -1.994454437e+00 -2.538035243e+00 3.34 -1.174636009e+00 -1.927381850e+00 -2.486091880e+00 3.36 -1.116095186e+00 -1.861266944e+00 -2.434927756e+00 3.38 -1.059197823e+00 -1.796215641e+00 -2.384556765e+00 3.40 -1.004099260e+00 -1.732342582e+00 -2.334990459e+00 3.42 -9.509573865e-01 -1.669769867e+00 -2.286238187e+00 3.44 -8.999271834e-01 -1.608625096e+00 -2.238307243e+00 3.46 -8.511544926e-01 -1.549038689e+00 -2.191202989e+00 3.48 -8.047693265e-01 -1.491140513e+00 -2.144917305e+00 3.50 -7.608791631e-01 -1.435055916e+00 -2.099176753e+00 3.52 -7.195627428e-01 -1.380901314e+00 -2.053381735e+00 3.54 -6.808649103e-01 -1.328779608e+00 -2.008755088e+00 3.56 -6.447930060e-01 -1.278775683e+00 -1.965932289e+00 3.58 -6.113152028e-01 -1.230952354e+00 -1.923929506e+00 3.60 -5.803610194e-01 -1.185347078e+00 -1.882741741e+00 3.62 -5.518240333e-01 -1.141969733e+00 -1.842362878e+00 3.64 -5.255666017e-01 -1.100801691e+00 -1.802785760e+00 3.66 -5.014262043e-01 -1.061796317e+00 -1.764002262e+00 3.68 -4.792228726e-01 -1.024880871e+00 -1.726003358e+00 3.70 -4.587670930e-01 -9.899597210e-01 -1.688779188e+00 3.72 -4.398675615e-01 -9.569185970e-01 -1.652319120e+00 3.74 -4.223382305e-01 -9.256295818e-01 -1.616611808e+00 3.76 -4.060042039e-01 -8.959564530e-01 -1.581645251e+00 3.78 -3.907061884e-01 -8.677599956e-01 -1.547406845e+00 3.80 -3.763033715e-01 -8.409029298e-01 -1.513883442e+00 3.82 -3.626747559e-01 -8.152541613e-01 -1.481061397e+00 3.84 -3.497191121e-01 -7.906921445e-01 -1.448926620e+00 3.86 -3.373538112e-01 -7.671072465e-01 -1.417464631e+00 3.88 -3.255128539e-01 -7.444030937e-01 -1.386660603e+00 3.90 -3.141444268e-01 -7.224969698e-01 -1.356499419e+00 3.92 -3.032082917e-01 -7.013194016e-01 -1.326965716e+00 3.94 -2.926732595e-01 -6.808131172e-01 -1.298043943e+00 3.96 -2.825149285e-01 -6.609315797e-01 -1.269718406e+00 3.98 -2.727137921e-01 -6.416372991e-01 -1.241973325e+00 4.00 -2.632537491e-01 -6.229001019e-01 -1.214792886e+00 4.02 -2.534548321e-01 -6.046955000e-01 -1.188161296e+00 4.04 -2.343959224e-01 -5.870032560e-01 -1.162062837e+00 4.06 -3.664512283e-01 -5.698061972e-01 -1.136481927e+00 4.08 -4.194597177e-01 -5.530892889e-01 -1.111403173e+00 4.10 -4.043222131e-01 -5.368389519e-01 -1.086811433e+00 4.12 -3.929298366e-01 -5.210425852e-01 -1.062691872e+00 4.14 -3.818389201e-01 -5.056882514e-01 -1.039030023e+00 4.16 -3.710423942e-01 -4.907644803e-01 -1.015811841e+00 4.18 -3.605333080e-01 -4.762601537e-01 -9.930237619e-01 4.20 -3.503048296e-01 -4.621644406e-01 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