# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Mo # implementation = 2017--Kim-J-S--Pt-Mo--LAMMPS--ipr1 # composition = MoPt3 # 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 1.866408624e+03 nan nan 0.86 1.728353067e+03 nan nan 0.88 1.600158908e+03 nan nan 0.90 1.481136726e+03 nan nan 0.92 1.370644575e+03 1.516095651e+03 nan 0.94 1.268084755e+03 1.417068690e+03 1.891988324e+03 0.96 1.172900795e+03 1.324172135e+03 1.768829560e+03 0.98 1.084574642e+03 1.237042185e+03 1.653334573e+03 1.00 1.002624042e+03 1.155335794e+03 1.545042056e+03 1.02 9.266000937e+02 1.078729532e+03 1.443517705e+03 1.04 8.560849709e+02 1.006918510e+03 1.348352676e+03 1.06 7.906897980e+02 9.396153607e+02 1.259162129e+03 1.08 7.300526690e+02 8.765492660e+02 1.175583856e+03 1.10 6.738368014e+02 8.174650463e+02 1.097276981e+03 1.12 6.217288150e+02 7.621222903e+02 1.023920737e+03 1.14 5.734371268e+02 7.102945345e+02 9.552133073e+02 1.16 5.286904559e+02 6.617684851e+02 8.908707379e+02 1.18 4.872364292e+02 6.163432824e+02 8.306259054e+02 1.20 4.488402824e+02 5.738298034e+02 7.742275456e+02 1.22 4.132836485e+02 5.340500033e+02 7.214393370e+02 1.24 3.803634295e+02 4.968362910e+02 6.720390349e+02 1.26 3.498907448e+02 4.620309395e+02 6.258176557e+02 1.28 3.216899507e+02 4.294855277e+02 5.825787064e+02 1.30 2.955977276e+02 3.990604124e+02 5.421374583e+02 1.32 2.714622284e+02 3.706242292e+02 5.043202616e+02 1.34 2.491422861e+02 3.440534210e+02 4.689638996e+02 1.36 2.285066747e+02 3.192317912e+02 4.359149785e+02 1.38 2.094334210e+02 2.960500832e+02 4.050293533e+02 1.40 1.918091634e+02 2.744055809e+02 3.761715853e+02 1.42 1.755285545e+02 2.542017332e+02 3.492144314e+02 1.44 1.604937050e+02 2.353477979e+02 3.240383624e+02 1.46 1.466136647e+02 2.177585054e+02 3.005311085e+02 1.48 1.338039404e+02 2.013537407e+02 2.785872316e+02 1.50 1.219860459e+02 1.860582456e+02 2.581077214e+02 1.52 1.110870835e+02 1.718013356e+02 2.389996156e+02 1.54 1.010393532e+02 1.585166331e+02 2.211756410e+02 1.56 9.177997652e+01 1.461418154e+02 2.045538761e+02 1.58 8.325056374e+01 1.346183764e+02 1.890574331e+02 1.60 7.539691400e+01 1.238914027e+02 1.746141574e+02 1.62 6.816872159e+01 1.139093610e+02 1.611563414e+02 1.64 6.151930180e+01 1.046238991e+02 1.486204581e+02 1.66 5.540533582e+01 9.598965688e+01 1.369469176e+02 1.68 4.978663332e+01 8.796408877e+01 1.260798314e+02 1.70 4.462591159e+01 8.050729629e+01 1.159667895e+02 1.72 3.988859002e+01 7.358187001e+01 1.065586507e+02 1.74 3.554259887e+01 6.715274061e+01 9.780934575e+01 1.76 3.155820141e+01 6.118703857e+01 8.967569096e+01 1.78 2.790782841e+01 5.565396191e+01 8.211721388e+01 1.80 2.456592417e+01 5.052465157e+01 7.509598857e+01 1.82 2.150880336e+01 4.577207403e+01 6.857648081e+01 1.84 1.871451778e+01 4.137091073e+01 6.252540246e+01 1.86 1.616273250e+01 3.729745391e+01 5.691157438e+01 1.88 1.383461065e+01 3.352950855e+01 5.170579752e+01 1.90 1.171270627e+01 3.004630007e+01 4.688073161e+01 1.92 9.780864658e+00 2.682838735e+01 4.241078113e+01 1.94 8.024130225e+00 2.385758097e+01 3.827198798e+01 1.96 6.428663137e+00 2.111686617e+01 3.444193064e+01 1.98 4.981643950e+00 1.859033045e+01 3.089962927e+01 2.00 3.671223075e+00 1.626309539e+01 2.762545660e+01 2.02 2.486436737e+00 1.412125249e+01 2.460105391e+01 2.04 1.417145071e+00 1.215180297e+01 2.180925224e+01 2.06 4.539729276e-01 1.034260094e+01 1.923399865e+01 2.08 -4.117456770e-01 8.682300194e+00 1.686028623e+01 2.10 -1.188019168e+00 7.160304005e+00 1.467408885e+01 2.12 -1.882246364e+00 5.766718061e+00 1.266229963e+01 2.14 -2.501261028e+00 4.492306172e+00 1.081267326e+01 2.16 -3.051373245e+00 3.328448670e+00 9.113771742e+00 2.18 -3.538407860e+00 2.267103329e+00 7.554913434e+00 2.20 -3.967740175e+00 1.300768648e+00 6.126125237e+00 2.22 -4.344329097e+00 4.224493746e-01 4.818097663e+00 2.24 -4.672747914e+00 -3.743758712e-01 3.622142662e+00 2.26 -4.957212873e+00 -1.095784995e+00 2.530154031e+00 2.28 -5.201609703e+00 -1.747440961e+00 1.534570256e+00 2.30 -5.409518236e+00 -2.334618562e+00 6.283396288e-01 2.32 -5.584235251e+00 -2.862147714e+00 -1.951124712e-01 2.34 -5.728795684e+00 -3.333997110e+00 -9.419142895e-01 2.36 -5.845992288e+00 -3.755470019e+00 -1.617776500e+00 2.38 -5.938393887e+00 -4.130582366e+00 -2.228019224e+00 2.40 -6.008362299e+00 -4.462602099e+00 -2.777597373e+00 2.42 -6.058068031e+00 -4.755050291e+00 -3.271124408e+00 2.44 -6.089504831e+00 -5.011264151e+00 -3.712894619e+00 2.46 -6.103850729e+00 -5.234325492e+00 -4.106904009e+00 2.48 -6.095031194e+00 -5.427076833e+00 -4.456869871e+00 2.50 -6.070302497e+00 -5.592139073e+00 -4.766249130e+00 2.52 -6.046701933e+00 -5.731927933e+00 -5.038255532e+00 2.54 -6.013462986e+00 -5.848669212e+00 -5.275875750e+00 2.56 -5.971979481e+00 -5.944412974e+00 -5.481631694e+00 2.58 -5.923493050e+00 -6.021046714e+00 -5.655153454e+00 2.60 -5.869107581e+00 -6.080307587e+00 -5.799939567e+00 2.62 -5.809802437e+00 -6.123793755e+00 -5.925969967e+00 2.64 -5.746444544e+00 -6.152974921e+00 -6.029645047e+00 2.66 -5.679799443e+00 -6.169202099e+00 -6.112873382e+00 2.68 -5.610541374e+00 -6.173716680e+00 -6.177423929e+00 2.70 -5.539262486e+00 -6.167658836e+00 -6.224935526e+00 2.72 -5.466481227e+00 -6.152075311e+00 -6.256925775e+00 2.74 -5.392649988e+00 -6.127926644e+00 -6.274799345e+00 2.76 -5.318162065e+00 -6.096093856e+00 -6.279855726e+00 2.78 -5.243357982e+00 -6.057425178e+00 -6.273357282e+00 2.80 -5.168531235e+00 -6.012816273e+00 -6.256647742e+00 2.82 -5.093933511e+00 -5.963096886e+00 -6.230980555e+00 2.84 -5.019779409e+00 -5.909011631e+00 -6.197488623e+00 2.86 -4.946250714e+00 -5.851227575e+00 -6.157194381e+00 2.88 -4.873500267e+00 -5.790341205e+00 -6.111019086e+00 2.90 -4.801655448e+00 -5.726884831e+00 -6.059791414e+00 2.92 -4.730821319e+00 -5.661332484e+00 -6.004255389e+00 2.94 -4.661083450e+00 -5.594105327e+00 -5.945077723e+00 2.96 -4.592510456e+00 -5.525576633e+00 -5.882854583e+00 2.98 -4.525156262e+00 -5.456076356e+00 -5.818117832e+00 3.00 -4.459062130e+00 -5.385895312e+00 -5.751340789e+00 3.02 -4.394258461e+00 -5.315289024e+00 -5.682943536e+00 3.04 -4.330766391e+00 -5.244481238e+00 -5.613297796e+00 3.06 -4.268599197e+00 -5.173667139e+00 -5.542731434e+00 3.08 -4.207763527e+00 -5.103016292e+00 -5.471532586e+00 3.10 -4.148260475e+00 -5.032675332e+00 -5.399953459e+00 3.12 -4.090086497e+00 -4.962770413e+00 -5.328213812e+00 3.14 -4.033234196e+00 -4.893409441e+00 -5.256504158e+00 3.16 -3.977692966e+00 -4.824684115e+00 -5.184988693e+00 3.18 -3.923449521e+00 -4.756671771e+00 -5.113807980e+00 3.20 -3.870488296e+00 -4.689437064e+00 -5.043081402e+00 3.22 -3.818791743e+00 -4.623033492e+00 -4.972909409e+00 3.24 -3.768340501e+00 -4.557504776e+00 -4.903375564e+00 3.26 -3.719113472e+00 -4.492886105e+00 -4.834548410e+00 3.28 -3.671087775e+00 -4.429205261e+00 -4.766483173e+00 3.30 -3.624238598e+00 -4.366483630e+00 -4.699223308e+00 3.32 -3.578538939e+00 -4.304737107e+00 -4.632801907e+00 3.34 -3.533959233e+00 -4.243976909e+00 -4.567242974e+00 3.36 -3.490466883e+00 -4.184210300e+00 -4.502562577e+00 3.38 -3.448025670e+00 -4.125441225e+00 -4.438769899e+00 3.40 -3.406595082e+00 -4.067670876e+00 -4.375868176e+00 3.42 -3.366129546e+00 -4.010898188e+00 -4.313855550e+00 3.44 -3.326577601e+00 -3.955120257e+00 -4.252725834e+00 3.46 -3.287881030e+00 -3.900332709e+00 -4.192469195e+00 3.48 -3.249974006e+00 -3.846529997e+00 -4.133072773e+00 3.50 -3.212782293e+00 -3.793705645e+00 -4.074521224e+00 3.52 -3.176222600e+00 -3.741852437e+00 -4.016797213e+00 3.54 -3.140202156e+00 -3.690962545e+00 -3.959881846e+00 3.56 -3.104618644e+00 -3.641027606e+00 -3.903755053e+00 3.58 -3.069360598e+00 -3.592038737e+00 -3.848395926e+00 3.60 -3.034319276e+00 -3.543986494e+00 -3.793783016e+00 3.62 -3.001159903e+00 -3.496860765e+00 -3.739894592e+00 3.64 -2.968346831e+00 -3.450650606e+00 -3.686708865e+00 3.66 -2.835801518e+00 -3.405343993e+00 -3.634204182e+00 3.68 -2.709185766e+00 -3.360927516e+00 -3.582359192e+00 3.70 -2.667054366e+00 -3.317385981e+00 -3.531152987e+00 3.72 -2.625138130e+00 -3.274701941e+00 -3.480565218e+00 3.74 -2.583450830e+00 -3.232855138e+00 -3.430576196e+00 3.76 -2.542005659e+00 -3.191821868e+00 -3.381166967e+00 3.78 -2.500815325e+00 -3.151574272e+00 -3.332319378e+00 3.80 -2.459892099e+00 -3.112079570e+00 -3.284016124e+00 3.82 -2.419247844e+00 -3.073125857e+00 -3.236240785e+00 3.84 -2.378894020e+00 -3.019312047e+00 -3.188977847e+00 3.86 -2.338841688e+00 -2.879060542e+00 -3.142212718e+00 3.88 -2.299101505e+00 -2.578658135e+00 -3.095931734e+00 3.90 -2.259683719e+00 -2.349514172e+00 -3.050122153e+00 3.92 -2.220598159e+00 -2.321173448e+00 -3.004772150e+00 3.94 -2.181834196e+00 -2.293165691e+00 -2.959870797e+00 3.96 -2.126383764e+00 -2.265387113e+00 -2.915408047e+00 3.98 -1.926923063e+00 -2.237731414e+00 -2.871374707e+00 4.00 -1.367556319e+00 -2.210093015e+00 -2.827762412e+00 4.02 -3.517971739e-01 -2.182371002e+00 -2.784563593e+00 4.04 -2.586023596e-01 -2.154473561e+00 -2.741771447e+00 4.06 -2.515688735e-01 -2.126322578e+00 -2.699379897e+00 4.08 -2.447219284e-01 -2.097857939e+00 -2.657383560e+00 4.10 -2.380564411e-01 -2.069041016e+00 -2.615777711e+00 4.12 -2.315674782e-01 -2.039856853e+00 -2.574558239e+00 4.14 -2.252502512e-01 -2.010314659e+00 -2.533721618e+00 4.16 -2.191001134e-01 -1.980446442e+00 -2.493264860e+00 4.18 -2.131125549e-01 -1.950303851e+00 -2.453185483e+00 4.20 -2.072831987e-01 -1.919953588e+00 -2.413481473e+00 4.22 -2.016077972e-01 -1.889471929e+00 -2.374151243e+00 4.24 -1.960822274e-01 -1.858939012e+00 -2.335193605e+00 4.26 -1.907024876e-01 -1.828433546e+00 -2.296607724e+00 4.28 -1.854646935e-01 -1.798028464e+00 -2.258393094e+00 4.30 -1.803650741e-01 -1.767787834e+00 -2.220549499e+00 4.32 -1.753999684e-01 -1.737765159e+00 -2.183076984e+00 4.34 -1.705658217e-01 -1.708002950e+00 -2.145975821e+00 4.36 -1.658591822e-01 -1.678533340e+00 -2.109246484e+00 4.38 -1.612766974e-01 -1.649379391e+00 -2.072889617e+00 4.40 -1.568151111e-01 -1.620556785e+00 -2.036906011e+00 4.42 -1.520722220e-01 -1.587701909e+00 -1.995557517e+00 4.44 -1.420714470e-01 -1.495549756e+00 -1.876449824e+00 4.46 -1.146580984e-01 -1.207644996e+00 -1.503036716e+00 4.48 -5.809502534e-02 -5.997220285e-01 -7.280511463e-01 4.50 -6.448484980e-23 -2.521009734e-22 -2.241396615e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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