# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Co3Cr # 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 -2.391459202e+02 nan nan 0.92 -2.293877851e+02 nan nan 0.94 -2.205434965e+02 nan nan 0.96 -2.123765938e+02 nan nan 0.98 -2.043194690e+02 nan nan 1.00 -1.961766910e+02 nan nan 1.02 -1.880674829e+02 -2.233560088e+02 -2.369719325e+02 1.04 -1.800565798e+02 -2.160698862e+02 -2.292585791e+02 1.06 -1.723502403e+02 -2.089951236e+02 -2.216612671e+02 1.08 -1.651961403e+02 -2.023591904e+02 -2.134479243e+02 1.10 -1.585216796e+02 -1.957508238e+02 -2.047436027e+02 1.12 -1.521915288e+02 -1.886090901e+02 -1.959763769e+02 1.14 -1.463824097e+02 -1.809266891e+02 -1.876488553e+02 1.16 -1.412395598e+02 -1.729390312e+02 -1.800283118e+02 1.18 -1.366589502e+02 -1.651654980e+02 -1.732239151e+02 1.20 -1.322322813e+02 -1.582572768e+02 -1.674445227e+02 1.22 -1.275860647e+02 -1.523628449e+02 -1.627197041e+02 1.24 -1.225746011e+02 -1.471545292e+02 -1.585919275e+02 1.26 -1.172237444e+02 -1.423950577e+02 -1.545048839e+02 1.28 -1.117124529e+02 -1.381152386e+02 -1.501040135e+02 1.30 -1.061606686e+02 -1.341887702e+02 -1.453965119e+02 1.32 -1.005299758e+02 -1.303191903e+02 -1.404881426e+02 1.34 -9.484515451e+01 -1.262558960e+02 -1.354322427e+02 1.36 -8.920455773e+01 -1.220588651e+02 -1.303638694e+02 1.38 -8.361507969e+01 -1.179441792e+02 -1.253947998e+02 1.40 -7.802120151e+01 -1.139499018e+02 -1.205112489e+02 1.42 -7.245242765e+01 -1.098621598e+02 -1.156850169e+02 1.44 -6.705478530e+01 -1.054663061e+02 -1.110462445e+02 1.46 -6.183085576e+01 -1.006551348e+02 -1.067208301e+02 1.48 -5.659739588e+01 -9.545176696e+01 -1.026434933e+02 1.50 -5.115235417e+01 -8.998382099e+01 -9.856678898e+01 1.52 -4.547567142e+01 -8.439377015e+01 -9.418823902e+01 1.54 -3.972998921e+01 -7.876548314e+01 -8.939541762e+01 1.56 -3.408044738e+01 -7.305844911e+01 -8.429176407e+01 1.58 -2.858257827e+01 -6.714566921e+01 -7.903370442e+01 1.60 -2.320699803e+01 -6.093050733e+01 -7.370959749e+01 1.62 -1.791859413e+01 -5.446814358e+01 -6.830486348e+01 1.64 -1.274897653e+01 -4.797006285e+01 -6.280110338e+01 1.66 -8.249242059e+00 -4.167112374e+01 -5.723982096e+01 1.68 -5.042089912e+00 -3.569899185e+01 -5.166050012e+01 1.70 -2.814074214e+00 -3.007363006e+01 -4.610213152e+01 1.72 -1.462423510e+00 -2.481109803e+01 -4.059783568e+01 1.74 -7.487549603e-01 -1.994888031e+01 -3.518840917e+01 1.76 -4.546492143e-01 -1.550658517e+01 -2.994412576e+01 1.78 -4.299731977e-01 -1.144029912e+01 -2.491732077e+01 1.80 -5.709586244e-01 -7.787414498e+00 -2.012595808e+01 1.82 -8.060014456e-01 -5.016905755e+00 -1.556960484e+01 1.84 -1.086158910e+00 -3.071330912e+00 -1.127107182e+01 1.86 -1.378330964e+00 -1.778417662e+00 -7.429472709e+00 1.88 -1.662154725e+00 -9.876380650e-01 -4.634955750e+00 1.90 -1.928988124e+00 -5.629273196e-01 -2.766802377e+00 1.92 -2.181673591e+00 -3.904741381e-01 -1.573991149e+00 1.94 -2.420077919e+00 -3.887371047e-01 -8.577462520e-01 1.96 -2.639737176e+00 -5.034173479e-01 -4.759357558e-01 1.98 -2.836043500e+00 -6.952702582e-01 -3.282948134e-01 2.00 -3.009658719e+00 -9.364312062e-01 -3.401836788e-01 2.02 -3.164610310e+00 -1.207067483e+00 -4.588331801e-01 2.04 -3.304912037e+00 -1.492001426e+00 -6.455392281e-01 2.06 -3.433012947e+00 -1.780907250e+00 -8.755967786e-01 2.08 -3.549566096e+00 -2.066578121e+00 -1.134614513e+00 2.10 -3.654801117e+00 -2.343097787e+00 -1.412616969e+00 2.12 -3.748499556e+00 -2.605519968e+00 -1.700359878e+00 2.14 -3.831181791e+00 -2.849651362e+00 -1.988091772e+00 2.16 -3.903727585e+00 -3.072163307e+00 -2.268288820e+00 2.18 -3.966678486e+00 -3.270500664e+00 -2.534362742e+00 2.20 -4.019963067e+00 -3.441890481e+00 -2.782625406e+00 2.22 -4.063506120e+00 -3.585886701e+00 -3.012117824e+00 2.24 -4.097814374e+00 -3.705860248e+00 -3.224454218e+00 2.26 -4.123143931e+00 -3.805373488e+00 -3.421710881e+00 2.28 -4.139737905e+00 -3.887288184e+00 -3.603538704e+00 2.30 -4.147658515e+00 -3.954177267e+00 -3.766549242e+00 2.32 -4.146073860e+00 -4.009001053e+00 -3.907739783e+00 2.34 -4.134758465e+00 -4.054689989e+00 -4.025398823e+00 2.36 -4.114651771e+00 -4.094121961e+00 -4.119722706e+00 2.38 -4.086568154e+00 -4.129748701e+00 -4.192758021e+00 2.40 -4.050983320e+00 -4.162785765e+00 -4.247618976e+00 2.42 -4.007971626e+00 -4.193243404e+00 -4.287719150e+00 2.44 -3.957647860e+00 -4.220181960e+00 -4.316498823e+00 2.46 -3.900322198e+00 -4.242240516e+00 -4.336836269e+00 2.48 -3.836554064e+00 -4.258133510e+00 -4.350068184e+00 2.50 -3.767291956e+00 -4.266867773e+00 -4.356581357e+00 2.52 -3.693564400e+00 -4.268173305e+00 -4.355557692e+00 2.54 -3.616291846e+00 -4.261540045e+00 -4.346034241e+00 2.56 -3.536376481e+00 -4.246484416e+00 -4.328145780e+00 2.58 -3.454508817e+00 -4.222729596e+00 -4.302675215e+00 2.60 -3.371358862e+00 -4.190457616e+00 -4.270771536e+00 2.62 -3.287596931e+00 -4.150103996e+00 -4.233633311e+00 2.64 -3.203755229e+00 -4.102310295e+00 -4.192223748e+00 2.66 -3.119959922e+00 -4.047838672e+00 -4.147506903e+00 2.68 -3.036205748e+00 -3.987384635e+00 -4.100484533e+00 2.70 -2.952220891e+00 -3.921618935e+00 -4.052093280e+00 2.72 -2.867671932e+00 -3.851218735e+00 -4.003057187e+00 2.74 -2.782306106e+00 -3.776873046e+00 -3.953744021e+00 2.76 -2.695868703e+00 -3.699343876e+00 -3.904059475e+00 2.78 -2.608143151e+00 -3.619491610e+00 -3.853439101e+00 2.80 -2.519226479e+00 -3.538281062e+00 -3.801304275e+00 2.82 -2.429568086e+00 -3.456622377e+00 -3.747141362e+00 2.84 -2.340226479e+00 -3.375220519e+00 -3.690470912e+00 2.86 -2.252384877e+00 -3.294518937e+00 -3.631023546e+00 2.88 -2.166938866e+00 -3.214587561e+00 -3.568749367e+00 2.90 -2.084550446e+00 -3.135225119e+00 -3.503762624e+00 2.92 -2.005564105e+00 -3.056362531e+00 -3.436267863e+00 2.94 -1.929982001e+00 -2.977843427e+00 -3.366436841e+00 2.96 -1.857578435e+00 -2.899295239e+00 -3.294467553e+00 2.98 -1.788073449e+00 -2.820447342e+00 -3.220633382e+00 3.00 -1.721191936e+00 -2.741265752e+00 -3.145158782e+00 3.02 -1.656709178e+00 -2.661909755e+00 -3.068289861e+00 3.04 -1.594489141e+00 -2.582667173e+00 -2.990353395e+00 3.06 -1.534471840e+00 -2.503804121e+00 -2.911708591e+00 3.08 -1.476643960e+00 -2.425474957e+00 -2.832722207e+00 3.10 -1.421045730e+00 -2.347872720e+00 -2.753615473e+00 3.12 -1.367708896e+00 -2.271223106e+00 -2.674556954e+00 3.14 -1.316622351e+00 -2.195484526e+00 -2.595598574e+00 3.16 -1.267762623e+00 -2.120605133e+00 -2.516640572e+00 3.18 -1.221137491e+00 -2.046722807e+00 -2.437581841e+00 3.20 -1.176734425e+00 -1.974092591e+00 -2.358439017e+00 3.22 -1.134533548e+00 -1.902998450e+00 -2.279379926e+00 3.24 -1.094509696e+00 -1.833710363e+00 -2.200559435e+00 3.26 -1.056595872e+00 -1.766437269e+00 -2.121823207e+00 3.28 -1.020676836e+00 -1.701295614e+00 -2.043111227e+00 3.30 -9.866220344e-01 -1.638294135e+00 -1.964532168e+00 3.32 -9.542913975e-01 -1.577337824e+00 -1.886317981e+00 3.34 -9.235358176e-01 -1.518251356e+00 -1.808772353e+00 3.36 -8.941970064e-01 -1.460843367e+00 -1.732227558e+00 3.38 -8.660992061e-01 -1.404954837e+00 -1.656974821e+00 3.40 -8.390485056e-01 -1.350499836e+00 -1.583242766e+00 3.42 -8.128429454e-01 -1.297537023e+00 -1.511266078e+00 3.44 -7.873055543e-01 -1.246189300e+00 -1.441287171e+00 3.46 -7.623267686e-01 -1.196604935e+00 -1.373549287e+00 3.48 -7.378516072e-01 -1.148929620e+00 -1.308290428e+00 3.50 -7.138342429e-01 -1.103281970e+00 -1.245738487e+00 3.52 -6.902264291e-01 -1.059737441e+00 -1.186106402e+00 3.54 -6.669776454e-01 -1.018323082e+00 -1.129588854e+00 3.56 -6.440350480e-01 -9.790205939e-01 -1.076358797e+00 3.58 -6.213434880e-01 -9.417787366e-01 -1.026564533e+00 3.60 -5.988455509e-01 -9.065299444e-01 -9.803271484e-01 3.62 -5.764815552e-01 -8.731942942e-01 -9.377378914e-01 3.64 -5.541873602e-01 -8.416795052e-01 -8.988388736e-01 3.66 -5.318886399e-01 -8.118990995e-01 -8.635800557e-01 3.68 -5.095072310e-01 -7.837661126e-01 -8.318612090e-01 3.70 -4.869636488e-01 -7.571845289e-01 -8.035281139e-01 3.72 -4.642000997e-01 -7.320498623e-01 -7.783412965e-01 3.74 -4.411854360e-01 -7.082501021e-01 -7.560083777e-01 3.76 -4.179037587e-01 -6.856662572e-01 -7.361967600e-01 3.78 -3.943917869e-01 -6.641728050e-01 -7.185417903e-01 3.80 -3.707026520e-01 -6.436383396e-01 -7.026585575e-01 3.82 -3.468924162e-01 -6.239256636e-01 -6.881575781e-01 3.84 -3.230203833e-01 -6.048921986e-01 -6.746609437e-01 3.86 -2.991513217e-01 -5.863975821e-01 -6.618280885e-01 3.88 -2.753733762e-01 -5.683625823e-01 -6.494466256e-01 3.90 -2.517844443e-01 -5.507407236e-01 -6.373939671e-01 3.92 -2.284691097e-01 -5.334856265e-01 -6.255945178e-01 3.94 -2.055142850e-01 -5.165562586e-01 -6.140310370e-01 3.96 -1.830127975e-01 -4.999224089e-01 -6.027094689e-01 3.98 -1.610630634e-01 -4.835559941e-01 -5.916368378e-01 4.00 -1.397688803e-01 -4.674304828e-01 -5.808106102e-01 4.02 -1.192390691e-01 -4.515208803e-01 -5.702112625e-01 4.04 -9.958639852e-02 -4.358038790e-01 -5.597995736e-01 4.06 -8.092625431e-02 -4.202579013e-01 -5.495164434e-01 4.08 -6.336881127e-02 -4.048633785e-01 -5.392857745e-01 4.10 -4.709767878e-02 -3.896024585e-01 -5.290180561e-01 4.12 -3.255179185e-02 -3.744594030e-01 -5.186167664e-01 4.14 -1.996678234e-02 -3.594100231e-01 -5.079908006e-01 4.16 -9.337359592e-03 -3.444156189e-01 -4.970524466e-01 4.18 -4.998688596e-04 -3.294382519e-01 -4.857142086e-01 4.20 6.783744624e-03 -3.144506275e-01 -4.739012982e-01 4.22 1.274291032e-02 -2.994749516e-01 -4.616096905e-01 4.24 1.754303180e-02 -2.845510152e-01 -4.488586798e-01 4.26 2.125332211e-02 -2.697210512e-01 -4.356679496e-01 4.28 2.388772497e-02 -2.550291053e-01 -4.220570261e-01 4.30 2.542887923e-02 -2.405210008e-01 -4.080455354e-01 4.32 2.585406412e-02 -2.262442376e-01 -3.936533050e-01 4.34 2.519518038e-02 -2.122472636e-01 -3.789000495e-01 4.36 2.357833787e-02 -1.985791813e-01 -3.638056799e-01 4.38 2.123123913e-02 -1.852891009e-01 -3.483902611e-01 4.40 1.845500109e-02 -1.724250878e-01 -3.326739162e-01 4.42 1.557386335e-02 -1.600330503e-01 -3.166769809e-01 4.44 1.289070924e-02 -1.481553517e-01 -3.004198356e-01 4.46 1.069721683e-02 -1.368291947e-01 -2.839231699e-01 4.48 9.175210775e-03 -1.260843858e-01 -2.672078693e-01 4.50 8.374184400e-03 -1.159414631e-01 -2.502950903e-01 4.52 8.234153336e-03 -1.064055717e-01 -2.332060974e-01 4.54 8.603981668e-03 -9.744095018e-02 -2.159674464e-01 4.56 9.278885113e-03 -8.899952639e-02 -1.986259437e-01 4.58 1.004442611e-02 -8.102968263e-02 -1.812341938e-01 4.60 1.070466329e-02 -7.345255339e-02 -1.638464869e-01 4.62 1.110427028e-02 -6.617181629e-02 -1.465182349e-01 4.64 1.114300544e-02 -5.908457528e-02 -1.293062208e-01 4.66 1.078261087e-02 -5.209125368e-02 -1.122687118e-01 4.68 1.005090116e-02 -4.510583405e-02 -9.546547686e-02 4.70 9.032013606e-03 -3.806588012e-02 -7.895762704e-02 4.72 7.840529220e-03 -3.094167342e-02 -6.280751047e-02 4.74 6.601333898e-03 -2.374242492e-02 -4.707906675e-02 4.76 5.425314290e-03 -1.651642305e-02 -3.183689220e-02 4.78 4.383139291e-03 -9.334236188e-03 -1.712876051e-02 4.80 3.520909027e-03 -2.282886463e-03 -2.991994949e-03 4.82 2.865881906e-03 4.528780556e-03 1.029849190e-02 4.84 2.432042355e-03 1.099901111e-02 2.234125740e-02 4.86 2.225475243e-03 1.704896117e-02 3.283259859e-02 4.88 2.247879690e-03 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