# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = Mg3Zn # 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 1.762228955e+01 nan nan 1.06 2.194548203e+01 nan nan 1.08 2.552046375e+01 nan nan 1.10 2.843176748e+01 nan nan 1.12 3.075581292e+01 1.051707920e+01 nan 1.14 3.256161972e+01 1.540436066e+01 nan 1.16 3.391145976e+01 1.955200179e+01 1.083899958e+01 1.18 3.486145484e+01 2.303741008e+01 1.525739470e+01 1.20 3.546212660e+01 2.593099587e+01 1.903492767e+01 1.22 3.575889801e+01 2.829675665e+01 2.223524833e+01 1.24 3.579255444e+01 3.019281389e+01 2.491657982e+01 1.26 3.559966546e+01 3.167190833e+01 2.713214327e+01 1.28 3.521296997e+01 3.278185473e+01 2.893055102e+01 1.30 3.466173023e+01 3.356596110e+01 3.035617079e+01 1.32 3.397205407e+01 3.406341359e+01 3.144946259e+01 1.34 3.316719020e+01 3.430963102e+01 3.224729054e+01 1.36 3.226779830e+01 3.433659011e+01 3.278321138e+01 1.38 3.129219467e+01 3.417312494e+01 3.308774115e+01 1.40 3.025657763e+01 3.384520153e+01 3.318860183e+01 1.42 2.917523245e+01 3.337617042e+01 3.311094932e+01 1.44 2.806071825e+01 3.278699812e+01 3.287758396e+01 1.46 2.692403887e+01 3.209647985e+01 3.250914513e+01 1.48 2.577479775e+01 3.132143442e+01 3.202429078e+01 1.50 2.462133958e+01 3.047688316e+01 3.143986331e+01 1.52 2.347087885e+01 2.957621369e+01 3.077104247e+01 1.54 2.232961658e+01 2.863133014e+01 3.003148649e+01 1.56 2.120284689e+01 2.765279064e+01 2.923346217e+01 1.58 2.009505312e+01 2.664993320e+01 2.838796478e+01 1.60 1.900999550e+01 2.563099089e+01 2.750482854e+01 1.62 1.795079046e+01 2.460319715e+01 2.659282836e+01 1.64 1.691998234e+01 2.357288208e+01 2.565977345e+01 1.66 1.591960855e+01 2.254556038e+01 2.471259351e+01 1.68 1.495125822e+01 2.152601164e+01 2.375741798e+01 1.70 1.401612532e+01 2.051835369e+01 2.279964886e+01 1.72 1.311505659e+01 1.952610933e+01 2.184402764e+01 1.74 1.224859463e+01 1.855226732e+01 2.089469676e+01 1.76 1.141701681e+01 1.759933780e+01 1.995525601e+01 1.78 1.062037017e+01 1.666940283e+01 1.902881427e+01 1.80 9.858502793e+00 1.576416228e+01 1.811803694e+01 1.82 9.131091941e+00 1.488497556e+01 1.722518936e+01 1.84 8.437669195e+00 1.403289951e+01 1.635217665e+01 1.86 7.777642970e+00 1.320872281e+01 1.550058005e+01 1.88 7.150318581e+00 1.241299708e+01 1.467169022e+01 1.90 6.554916085e+00 1.164606517e+01 1.386653765e+01 1.92 5.990586185e+00 1.090808660e+01 1.308592039e+01 1.94 5.456424263e+00 1.019906070e+01 1.233042939e+01 1.96 4.951482829e+00 9.518847363e+00 1.160047154e+01 1.98 4.474782482e+00 8.867185838e+00 1.089629069e+01 2.00 4.025321528e+00 8.243711610e+00 1.021798674e+01 2.02 3.602084420e+00 7.647971576e+00 9.565533020e+00 2.04 3.204049104e+00 7.079437672e+00 8.938792003e+00 2.06 2.830193402e+00 6.537519073e+00 8.337529628e+00 2.08 2.479500523e+00 6.021573110e+00 7.761428202e+00 2.10 2.150963784e+00 5.530915009e+00 7.210098100e+00 2.12 1.843590650e+00 5.064826567e+00 6.683088320e+00 2.14 1.556406133e+00 4.622563852e+00 6.179895990e+00 2.16 1.288455635e+00 4.203364036e+00 5.699974936e+00 2.18 1.038807306e+00 3.806451425e+00 5.242743369e+00 2.20 8.065539476e-01 3.431042764e+00 4.807590781e+00 2.22 5.908145359e-01 3.076351902e+00 4.393884107e+00 2.24 3.907353920e-01 2.741593854e+00 4.000973234e+00 2.26 2.054910532e-01 2.425988344e+00 3.628195897e+00 2.28 3.428487297e-02 2.128762859e+00 3.274882020e+00 2.30 -1.236506121e-01 1.849155279e+00 2.940357569e+00 2.32 -2.690535175e-01 1.586416113e+00 2.623947934e+00 2.34 -4.026326263e-01 1.339810391e+00 2.324980904e+00 2.36 -5.250675559e-01 1.108619249e+00 2.042789267e+00 2.38 -6.370090569e-01 8.921412232e-01 1.776713064e+00 2.40 -7.390794220e-01 6.896933079e-01 1.526101543e+00 2.42 -8.318729915e-01 5.006117851e-01 1.290314820e+00 2.44 -9.159567380e-01 3.242528615e-01 1.068725310e+00 2.46 -9.918709126e-01 1.599931282e-01 8.607189093e-01 2.48 -1.060129748e+00 7.229869684e-03 6.656959891e-01 2.50 -1.121222203e+00 -1.346187650e-01 4.830722014e-01 2.52 -1.175612737e+00 -2.661137070e-01 3.122791205e-01 2.54 -1.223742108e+00 -3.877950187e-01 1.527647394e-01 2.56 -1.266028195e+00 -5.001820320e-01 3.993835345e-03 2.58 -1.302866818e+00 -6.037735669e-01 -1.345517800e-01 2.60 -1.334632572e+00 -6.990482140e-01 -2.633731138e-01 2.62 -1.361679657e+00 -7.864646769e-01 -3.829539359e-01 2.64 -1.384342700e+00 -8.664621589e-01 -4.937608023e-01 2.66 -1.402937577e+00 -9.394607934e-01 -5.962431483e-01 2.68 -1.417762212e+00 -1.005862104e+00 -6.908334435e-01 2.70 -1.429097373e+00 -1.066049493e+00 -7.779473988e-01 2.72 -1.437207441e+00 -1.120388749e+00 -8.579842192e-01 2.74 -1.442341171e+00 -1.169228575e+00 -9.313268955e-01 2.76 -1.444732423e+00 -1.212901118e+00 -9.983425288e-01 2.78 -1.444600884e+00 -1.251722519e+00 -1.059382682e+00 2.80 -1.442152753e+00 -1.285993457e+00 -1.114783755e+00 2.82 -1.437581420e+00 -1.315999697e+00 -1.164867376e+00 2.84 -1.431068108e+00 -1.342012641e+00 -1.209940812e+00 2.86 -1.422782502e+00 -1.364289866e+00 -1.250297382e+00 2.88 -1.412883350e+00 -1.383075662e+00 -1.286216887e+00 2.90 -1.401519038e+00 -1.398601566e+00 -1.317966039e+00 2.92 -1.388828151e+00 -1.411086878e+00 -1.345798894e+00 2.94 -1.374940001e+00 -1.420739174e+00 -1.369957288e+00 2.96 -1.359975137e+00 -1.427754801e+00 -1.390671269e+00 2.98 -1.344045837e+00 -1.432319373e+00 -1.408159525e+00 3.00 -1.327256569e+00 -1.434608234e+00 -1.422629810e+00 3.02 -1.309704438e+00 -1.434786931e+00 -1.434279365e+00 3.04 -1.291479612e+00 -1.433011651e+00 -1.443295329e+00 3.06 -1.272665726e+00 -1.429429664e+00 -1.449855144e+00 3.08 -1.253340263e+00 -1.424179737e+00 -1.454126954e+00 3.10 -1.233574926e+00 -1.417392541e+00 -1.456269988e+00 3.12 -1.213435985e+00 -1.409191046e+00 -1.456434943e+00 3.14 -1.192984604e+00 -1.399690891e+00 -1.454764349e+00 3.16 -1.172277160e+00 -1.389000758e+00 -1.451392926e+00 3.18 -1.151365540e+00 -1.377222712e+00 -1.446447935e+00 3.20 -1.130297420e+00 -1.364452544e+00 -1.440049510e+00 3.22 -1.109116539e+00 -1.350780090e+00 -1.432310989e+00 3.24 -1.087862949e+00 -1.336289544e+00 -1.423339222e+00 3.26 -1.066573255e+00 -1.321059750e+00 -1.413234882e+00 3.28 -1.045280845e+00 -1.305164495e+00 -1.402092754e+00 3.30 -1.024016104e+00 -1.288672775e+00 -1.390002018e+00 3.32 -1.002806616e+00 -1.271649057e+00 -1.377046524e+00 3.34 -9.816773593e-01 -1.254153531e+00 -1.363305050e+00 3.36 -9.606508883e-01 -1.236242348e+00 -1.348851556e+00 3.38 -9.397475034e-01 -1.217967845e+00 -1.333755425e+00 3.40 -9.189854153e-01 -1.199378769e+00 -1.318081694e+00 3.42 -8.983808983e-01 -1.180520477e+00 -1.301891277e+00 3.44 -8.779484354e-01 -1.161435142e+00 -1.285241177e+00 3.46 -8.577008555e-01 -1.142161937e+00 -1.268184692e+00 3.48 -8.376494631e-01 -1.122737215e+00 -1.250771609e+00 3.50 -8.178041606e-01 -1.103194686e+00 -1.233048387e+00 3.52 -7.981735636e-01 -1.083565574e+00 -1.215058343e+00 3.54 -7.787651107e-01 -1.063878776e+00 -1.196841815e+00 3.56 -7.595851660e-01 -1.044161008e+00 -1.178436330e+00 3.58 -7.406391164e-01 -1.024436946e+00 -1.159876756e+00 3.60 -7.219314634e-01 -1.004729359e+00 -1.141195451e+00 3.62 -7.034659094e-01 -9.850592319e-01 -1.122422407e+00 3.64 -6.852454386e-01 -9.654458881e-01 -1.103585381e+00 3.66 -6.672723936e-01 -9.459070985e-01 -1.084710026e+00 3.68 -6.495485466e-01 -9.264591884e-01 -1.065820012e+00 3.70 -6.320751663e-01 -9.071171360e-01 -1.046937143e+00 3.72 -6.148530795e-01 -8.878946662e-01 -1.028081468e+00 3.74 -5.978827292e-01 -8.688043373e-01 -1.009271390e+00 3.76 -5.811642272e-01 -8.498576232e-01 -9.905237585e-01 3.78 -5.646974029e-01 -8.310649900e-01 -9.718539746e-01 3.80 -5.484818472e-01 -8.124359678e-01 -9.532760762e-01 3.82 -5.325169525e-01 -7.939792190e-01 -9.348028269e-01 3.84 -5.168019484e-01 -7.757026017e-01 -9.164457981e-01 3.86 -5.013359333e-01 -7.576132308e-01 -8.982154481e-01 3.88 -4.861179025e-01 -7.397175357e-01 -8.801211962e-01 3.90 -4.711467725e-01 -7.220213162e-01 -8.621714938e-01 3.92 -4.564214033e-01 -7.045297951e-01 -8.443738928e-01 3.94 -4.419406167e-01 -6.872476702e-01 -8.267351089e-01 3.96 -4.277032145e-01 -6.701791623e-01 -8.092610836e-01 3.98 -4.137079939e-01 -6.533280616e-01 -7.919570417e-01 4.00 -3.999537632e-01 -6.366977699e-01 -7.748275469e-01 4.02 -3.864393569e-01 -6.202913376e-01 -7.578765542e-01 4.04 -3.731636507e-01 -6.041114958e-01 -7.411074594e-01 4.06 -3.601255768e-01 -5.881606801e-01 -7.245231467e-01 4.08 -3.473241389e-01 -5.724410475e-01 -7.081260328e-01 4.10 -3.347584259e-01 -5.569544831e-01 -6.919181093e-01 4.12 -3.224276238e-01 -5.417025988e-01 -6.759009826e-01 4.14 -3.103310232e-01 -5.266867234e-01 -6.600759111e-01 4.16 -2.984680213e-01 -5.119078857e-01 -6.444438400e-01 4.18 -2.868381157e-01 -4.973667930e-01 -6.290055789e-01 4.20 -2.754408894e-01 -4.830638076e-01 -6.137816929e-01 4.22 -2.642759829e-01 -4.689989241e-01 -5.988686816e-01 4.24 -2.533430556e-01 -4.551717514e-01 -5.842534706e-01 4.26 -2.426417343e-01 -4.415815015e-01 -5.695931449e-01 4.28 -2.321715519e-01 -4.282269880e-01 -5.551183291e-01 4.30 -2.219318775e-01 -4.151066350e-01 -5.408366685e-01 4.32 -2.119218424e-01 -4.022184977e-01 -5.267476005e-01 4.34 -2.021402663e-01 -3.895602934e-01 -5.128504643e-01 4.36 -1.925855891e-01 -3.771294422e-01 -4.991445141e-01 4.38 -1.832558119e-01 -3.649231144e-01 -4.856289322e-01 4.40 -1.741484541e-01 -3.529382837e-01 -4.723028397e-01 4.42 -1.652605277e-01 -3.411717815e-01 -4.591653072e-01 4.44 -1.565885318e-01 -3.296203517e-01 -4.462153645e-01 4.46 -1.481284682e-01 -3.182807021e-01 -4.334520092e-01 4.48 -1.398758771e-01 -3.071495520e-01 -4.208742162e-01 4.50 -1.318258896e-01 -2.962236737e-01 -4.084809469e-01 4.52 -1.239732950e-01 -2.854999280e-01 -3.962711576e-01 4.54 -1.163126170e-01 -2.749752922e-01 -3.842438094e-01 4.56 -1.088381963e-01 -2.646468823e-01 -3.723978766e-01 4.58 -1.015442733e-01 -2.545119683e-01 -3.607323556e-01 4.60 -9.442506830e-02 -2.445679836e-01 -3.492462715e-01 4.62 -8.747485482e-02 -2.348125293e-01 -3.379386846e-01 4.64 -8.068802459e-02 -2.252433735e-01 -3.268086922e-01 4.66 -7.405914187e-02 -2.158584458e-01 -3.158554281e-01 4.68 -6.758298673e-02 -2.066558281e-01 -3.050780574e-01 4.70 -6.125458736e-02 -1.976337407e-01 -2.944757655e-01 4.72 -5.506924200e-02 -1.887905249e-01 -2.840477416e-01 4.74 -4.902253190e-02 -1.801246219e-01 -2.737931560e-01 4.76 -4.311032654e-02 -1.716345485e-01 -2.637111315e-01 4.78 -3.732878297e-02 -1.633188699e-01 -2.538007099e-01 4.80 -3.167434068e-02 -1.551761709e-01 -2.440608141e-01 4.82 -2.614394602e-02 -1.472050265e-01 -2.344902088e-01 4.84 -2.195920679e-02 -1.394039720e-01 -2.250874602e-01 4.86 -3.019218004e-02 -1.317714763e-01 -2.158508981e-01 4.88 -5.748998612e-02 -1.243059171e-01 -2.067785832e-01 4.90 -5.544163952e-03 -1.170055614e-01 -1.978682801e-01 4.92 -2.168685169e-03 -1.098685514e-01 -1.891174396e-01 4.94 1.131521863e-03 -1.028928969e-01 -1.805231913e-01 4.96 4.357775302e-03 -9.607647491e-02 -1.720823467e-01 4.98 7.511197487e-03 -8.941703578e-02 -1.637914141e-01 5.00 1.059271580e-02 -8.291221652e-02 -1.556466240e-01 5.02 1.360306335e-02 -7.655955972e-02 -1.476439645e-01 5.04 1.654277982e-02 -7.035653744e-02 -1.397792254e-01 5.06 1.941221291e-02 -6.430057869e-02 -1.320480490e-01 5.08 2.221152082e-02 -5.838909915e-02 -1.244459849e-01 5.10 2.494067590e-02 -5.261953156e-02 -1.169685479e-01 5.12 2.759947010e-02 -4.700014215e-02 -1.096112768e-01 5.14 3.018752220e-02 -4.224133524e-02 -1.023697915e-01 5.16 3.270428732e-02 -4.079243128e-02 -9.523984761e-02 5.18 3.514906876e-02 -4.222581183e-02 -8.821738738e-02 5.20 3.752103233e-02 -4.365472348e-02 -8.129858606e-02 5.22 3.981922335e-02 -3.956585255e-02 -7.447989303e-02 5.24 4.204258633e-02 -3.563996667e-02 -6.775806778e-02 5.26 4.418998721e-02 -3.187286016e-02 -6.113021071e-02 5.28 4.625987186e-02 -2.826021525e-02 -5.459378910e-02 5.30 4.680912144e-02 -2.479762403e-02 -4.814665856e-02 5.32 3.223864009e-02 -2.148060897e-02 -4.178708060e-02 5.34 -2.369874889e-02 -1.830464236e-02 -3.551373648e-02 5.36 -5.369998159e-02 -1.526516467e-02 -2.932573816e-02 5.38 -4.648830511e-02 -1.235760209e-02 -2.322263634e-02 5.40 -4.562727656e-02 -9.577383297e-03 -1.720442592e-02 5.42 -4.478490736e-02 -6.919955629e-03 -1.127154900e-02 5.44 -4.396081240e-02 -4.380800521e-03 -5.424895283e-03 5.46 -4.315461301e-02 -1.955448318e-03 3.342003064e-04 5.48 -4.236593694e-02 3.605076593e-04 6.003963055e-03 5.50 -4.159441836e-02 2.571397871e-03 1.158218739e-02 5.52 -4.083969783e-02 4.681464235e-03 1.706624972e-02 5.54 -4.010142226e-02 6.694848839e-03 2.245312569e-02 5.56 -3.937924493e-02 8.615583784e-03 2.773941229e-02 5.58 -3.867282541e-02 1.044758226e-02 3.292135523e-02 5.60 -3.798182950e-02 1.219463091e-02 3.799488195e-02 5.62 -3.730592925e-02 1.386038354e-02 4.295564050e-02 5.64 -3.664480287e-02 1.544835621e-02 4.779904418e-02 5.66 -3.599813466e-02 1.696192360e-02 5.252032219e-02 5.68 -3.536561500e-02 1.840431686e-02 5.711457568e-02 5.70 -3.474694024e-02 1.977862251e-02 6.157683896e-02 5.72 -3.414181268e-02 2.108778272e-02 6.590214508e-02 5.74 -3.354994048e-02 2.233459659e-02 7.008559498e-02 5.76 -3.297103758e-02 2.352172241e-02 7.412242919e-02 5.78 -3.240482368e-02 2.465168089e-02 7.800810078e-02 5.80 -3.185102410e-02 2.572685905e-02 8.173834838e-02 5.82 -3.130936976e-02 2.674951482e-02 8.530926764e-02 5.84 -3.077959708e-02 2.772178212e-02 8.871737980e-02 5.86 -3.026144791e-02 2.864567639e-02 9.195969580e-02 5.88 -2.975466943e-02 2.952310041e-02 9.503377447e-02 5.90 -2.925901411e-02 3.035585027e-02 9.793777341e-02 5.92 -2.871888337e-02 3.092678383e-02 1.002447125e-01 5.94 -2.742813518e-02 2.846868014e-02 9.645832434e-02 5.96 -2.344460240e-02 1.706638593e-02 7.356666465e-02 5.98 -1.360970692e-02 -1.544722432e-03 2.663609446e-02 6.00 -4.752427326e-23 -9.603074732e-23 -8.242493196e-23