# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr3Fe # 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 1.243500390e+02 nan nan 0.92 1.153929609e+02 nan nan 0.94 1.102432500e+02 nan nan 0.96 1.103845587e+02 nan nan 0.98 1.146567464e+02 nan nan 1.00 1.200613186e+02 1.239104928e+02 1.124051346e+02 1.02 1.248914647e+02 1.171772214e+02 1.126229834e+02 1.04 1.290221993e+02 1.100640033e+02 1.119235514e+02 1.06 1.326182854e+02 1.031583709e+02 1.106067757e+02 1.08 1.365566614e+02 9.799079297e+01 1.098866332e+02 1.10 1.410183382e+02 9.599907542e+01 1.115385125e+02 1.12 1.419878168e+02 9.737472886e+01 1.145569460e+02 1.14 1.396463995e+02 1.041966594e+02 1.173542982e+02 1.16 1.356193602e+02 1.154759680e+02 1.194203058e+02 1.18 1.302190088e+02 1.281861858e+02 1.210388517e+02 1.20 1.231563538e+02 1.388591981e+02 1.227480754e+02 1.22 1.147128258e+02 1.426612495e+02 1.250309512e+02 1.24 1.055355304e+02 1.414025140e+02 1.289736987e+02 1.26 9.625440433e+01 1.370363214e+02 1.332625598e+02 1.28 8.734355991e+01 1.308756995e+02 1.354105974e+02 1.30 7.909133945e+01 1.238092242e+02 1.339057006e+02 1.32 7.164170352e+01 1.163708495e+02 1.291480278e+02 1.34 6.491995713e+01 1.086333199e+02 1.224313923e+02 1.36 5.879663549e+01 1.006047396e+02 1.147399923e+02 1.38 5.317443167e+01 9.253379529e+01 1.067052731e+02 1.40 4.799931388e+01 8.477233054e+01 9.873406736e+01 1.42 4.325218872e+01 7.752709590e+01 9.108908036e+01 1.44 3.892266069e+01 7.089891966e+01 8.396232429e+01 1.46 3.497027205e+01 6.483211241e+01 7.747199716e+01 1.48 3.134002852e+01 5.924373138e+01 7.164191845e+01 1.50 2.800204900e+01 5.409759405e+01 6.638148523e+01 1.52 2.495673176e+01 4.937387632e+01 6.150756683e+01 1.54 2.219294152e+01 4.504570439e+01 5.681775414e+01 1.56 1.969177498e+01 4.106563947e+01 5.223217561e+01 1.58 1.743205027e+01 3.738770226e+01 4.776071789e+01 1.60 1.539094259e+01 3.397826797e+01 4.345789580e+01 1.62 1.354778386e+01 3.080571896e+01 3.936350941e+01 1.64 1.188687582e+01 2.784970749e+01 3.547823923e+01 1.66 1.040121255e+01 2.511611706e+01 3.179998506e+01 1.68 9.084350242e+00 2.261012057e+01 2.832313287e+01 1.70 7.917292139e+00 2.032628893e+01 2.507918128e+01 1.72 6.864764819e+00 1.825295848e+01 2.212182542e+01 1.74 5.864912505e+00 1.637526773e+01 1.947343783e+01 1.76 4.825094963e+00 1.467246050e+01 1.711024197e+01 1.78 3.712009602e+00 1.311805878e+01 1.499388358e+01 1.80 2.608703238e+00 1.168895297e+01 1.309651151e+01 1.82 1.598502575e+00 1.036707193e+01 1.140278306e+01 1.84 7.329758313e-01 9.122217697e+00 9.897747307e+00 1.86 2.702821274e-02 7.882689513e+00 8.562274996e+00 1.88 -5.443673643e-01 6.595220038e+00 7.378357882e+00 1.90 -1.015059186e+00 5.298736919e+00 6.329333686e+00 1.92 -1.422654103e+00 4.067316620e+00 5.397875931e+00 1.94 -1.796506314e+00 2.953213417e+00 4.568564769e+00 1.96 -2.144795142e+00 1.985709112e+00 3.828473406e+00 1.98 -2.465011803e+00 1.164672179e+00 3.165772990e+00 2.00 -2.748426392e+00 4.730344731e-01 2.569152344e+00 2.02 -2.986969496e+00 -1.068641222e-01 2.028860183e+00 2.04 -3.181303750e+00 -5.977249686e-01 1.534993279e+00 2.06 -3.339211950e+00 -1.019159578e+00 1.079058736e+00 2.08 -3.467058821e+00 -1.385473004e+00 6.530093306e-01 2.10 -3.569805598e+00 -1.706894077e+00 2.489307219e-01 2.12 -3.651172143e+00 -1.992137773e+00 -1.443191559e-01 2.14 -3.713387760e+00 -2.252996737e+00 -5.527037017e-01 2.16 -3.757553007e+00 -2.497560907e+00 -9.908476291e-01 2.18 -3.784927519e+00 -2.727577781e+00 -1.439718883e+00 2.20 -3.797788495e+00 -2.936835320e+00 -1.854060156e+00 2.22 -3.798652002e+00 -3.118536587e+00 -2.209679700e+00 2.24 -3.789676871e+00 -3.269916689e+00 -2.506275105e+00 2.26 -3.771796466e+00 -3.391334506e+00 -2.754784995e+00 2.28 -3.745212148e+00 -3.486150304e+00 -2.960881633e+00 2.30 -3.710285270e+00 -3.559395870e+00 -3.131929931e+00 2.32 -3.667981141e+00 -3.616038349e+00 -3.274127998e+00 2.34 -3.619924197e+00 -3.660517885e+00 -3.393086496e+00 2.36 -3.567878289e+00 -3.696479971e+00 -3.493874798e+00 2.38 -3.513459268e+00 -3.726010484e+00 -3.580224445e+00 2.40 -3.458066917e+00 -3.749480435e+00 -3.654097276e+00 2.42 -3.402923024e+00 -3.766545546e+00 -3.716503133e+00 2.44 -3.348563512e+00 -3.777343442e+00 -3.768129518e+00 2.46 -3.295230624e+00 -3.782607808e+00 -3.809635420e+00 2.48 -3.243066670e+00 -3.782874234e+00 -3.841000505e+00 2.50 -3.192405970e+00 -3.778473856e+00 -3.862848688e+00 2.52 -3.143640526e+00 -3.769551529e+00 -3.875907929e+00 2.54 -3.096894176e+00 -3.756105648e+00 -3.880448894e+00 2.56 -3.051658925e+00 -3.738076828e+00 -3.876528830e+00 2.58 -3.007292166e+00 -3.715284087e+00 -3.864284646e+00 2.60 -2.963231074e+00 -3.687513587e+00 -3.843999930e+00 2.62 -2.919153540e+00 -3.654753341e+00 -3.816441214e+00 2.64 -2.874790906e+00 -3.617044999e+00 -3.782588673e+00 2.66 -2.829885031e+00 -3.574456183e+00 -3.743677063e+00 2.68 -2.784200805e+00 -3.527070612e+00 -3.701215077e+00 2.70 -2.737541428e+00 -3.474989377e+00 -3.656881827e+00 2.72 -2.689737020e+00 -3.418504903e+00 -3.612058341e+00 2.74 -2.640581287e+00 -3.358289997e+00 -3.567556568e+00 2.76 -2.589798323e+00 -3.295021692e+00 -3.523272633e+00 2.78 -2.537267955e+00 -3.229374920e+00 -3.478712646e+00 2.80 -2.483249922e+00 -3.162077963e+00 -3.433451997e+00 2.82 -2.428024557e+00 -3.093936835e+00 -3.387243751e+00 2.84 -2.371828258e+00 -3.025763845e+00 -3.339911370e+00 2.86 -2.314921966e+00 -2.958313573e+00 -3.291349396e+00 2.88 -2.257649201e+00 -2.892225227e+00 -3.241464042e+00 2.90 -2.200436384e+00 -2.828052739e+00 -3.190166594e+00 2.92 -2.143687511e+00 -2.766122641e+00 -3.137372942e+00 2.94 -2.087659594e+00 -2.706621835e+00 -3.083002628e+00 2.96 -2.032476643e+00 -2.649541116e+00 -3.026949842e+00 2.98 -1.978215286e+00 -2.594641755e+00 -2.968938246e+00 3.00 -1.925007085e+00 -2.541639630e+00 -2.908770980e+00 3.02 -1.872971770e+00 -2.490251634e+00 -2.846649781e+00 3.04 -1.822085433e+00 -2.440194717e+00 -2.782845216e+00 3.06 -1.772230911e+00 -2.391180307e+00 -2.717634317e+00 3.08 -1.723264370e+00 -2.342914216e+00 -2.651311835e+00 3.10 -1.675039004e+00 -2.295099619e+00 -2.584224182e+00 3.12 -1.627413153e+00 -2.247435959e+00 -2.516793208e+00 3.14 -1.580254693e+00 -2.199617817e+00 -2.449483431e+00 3.16 -1.533499066e+00 -2.151334148e+00 -2.382703855e+00 3.18 -1.487116203e+00 -2.102353023e+00 -2.316743077e+00 3.20 -1.441065812e+00 -2.052694412e+00 -2.251811053e+00 3.22 -1.395294665e+00 -2.002431726e+00 -2.188119738e+00 3.24 -1.349734920e+00 -1.951667268e+00 -2.125924087e+00 3.26 -1.304304015e+00 -1.900568672e+00 -2.065458245e+00 3.28 -1.258908327e+00 -1.849386059e+00 -2.006873111e+00 3.30 -1.213454223e+00 -1.798465685e+00 -1.950311914e+00 3.32 -1.167871498e+00 -1.748212906e+00 -1.895917753e+00 3.34 -1.122159551e+00 -1.699001913e+00 -1.843832611e+00 3.36 -1.076469201e+00 -1.651086234e+00 -1.794146540e+00 3.38 -1.031136019e+00 -1.604560212e+00 -1.746866469e+00 3.40 -9.866805626e-01 -1.559414880e+00 -1.701957055e+00 3.42 -9.437201263e-01 -1.515582562e+00 -1.659283684e+00 3.44 -9.028123508e-01 -1.473017480e+00 -1.618671230e+00 3.46 -8.642866096e-01 -1.431673858e+00 -1.579941985e+00 3.48 -8.281625755e-01 -1.391490894e+00 -1.542915497e+00 3.50 -7.942076736e-01 -1.352422030e+00 -1.507407867e+00 3.52 -7.620808480e-01 -1.314419727e+00 -1.473230876e+00 3.54 -7.314600691e-01 -1.277423536e+00 -1.440190941e+00 3.56 -7.021126325e-01 -1.241353847e+00 -1.408087865e+00 3.58 -6.739208312e-01 -1.206123682e+00 -1.376713429e+00 3.60 -6.468744873e-01 -1.171638916e+00 -1.345849953e+00 3.62 -6.210096551e-01 -1.137797400e+00 -1.315269084e+00 3.64 -5.963645176e-01 -1.104488795e+00 -1.284731374e+00 3.66 -5.729536024e-01 -1.071595747e+00 -1.253993899e+00 3.68 -5.507729713e-01 -1.038997922e+00 -1.222881069e+00 3.70 -5.298170794e-01 -1.006580579e+00 -1.191269856e+00 3.72 -5.100810400e-01 -9.742510254e-01 -1.159064241e+00 3.74 -4.915597949e-01 -9.419721665e-01 -1.126236925e+00 3.76 -4.742474820e-01 -9.097946992e-01 -1.092878212e+00 3.78 -4.581401318e-01 -8.778694139e-01 -1.059215622e+00 3.80 -4.432312557e-01 -8.464501688e-01 -1.025624781e+00 3.82 -4.295157678e-01 -8.158587440e-01 -9.925872803e-01 3.84 -4.169900236e-01 -7.864159656e-01 -9.605815129e-01 3.86 -4.056539440e-01 -7.583709403e-01 -9.299704608e-01 3.88 -3.954525972e-01 -7.318272217e-01 -9.008973675e-01 3.90 -3.862794428e-01 -7.067250293e-01 -8.732662105e-01 3.92 -3.780252780e-01 -6.828963665e-01 -8.468360013e-01 3.94 -3.705740907e-01 -6.601371956e-01 -8.213330902e-01 3.96 -3.638258262e-01 -6.382667352e-01 -7.965310473e-01 3.98 -3.577003955e-01 -6.171576755e-01 -7.722811478e-01 4.00 -3.521186446e-01 -5.967473541e-01 -7.484981745e-01 4.02 -3.469962397e-01 -5.770348873e-01 -7.251650264e-01 4.04 -3.422472886e-01 -5.580489559e-01 -7.023019086e-01 4.06 -3.377921160e-01 -5.398210094e-01 -6.799312293e-01 4.08 -3.335524983e-01 -5.223785478e-01 -6.580685308e-01 4.10 -3.294517732e-01 -5.057281582e-01 -6.367079251e-01 4.12 -3.254115909e-01 -4.898408590e-01 -6.158409006e-01 4.14 -3.212515371e-01 -4.746768055e-01 -5.954590270e-01 4.16 -3.168698953e-01 -4.601965277e-01 -5.755526924e-01 4.18 -3.122504588e-01 -4.463570544e-01 -5.561140690e-01 4.20 -3.073607105e-01 -4.331171797e-01 -5.371341568e-01 4.22 -3.021557052e-01 -4.204362921e-01 -5.186034578e-01 4.24 -2.966280639e-01 -4.082749995e-01 -5.005137067e-01 4.26 -2.907469199e-01 -3.965937778e-01 -4.828574791e-01 4.28 -2.845615996e-01 -3.853429529e-01 -4.656236328e-01 4.30 -2.782346866e-01 -3.744834448e-01 -4.488069573e-01 4.32 -2.716073243e-01 -3.639815632e-01 -4.324069462e-01 4.34 -2.644901629e-01 -3.538010756e-01 -4.164221346e-01 4.36 -2.567211580e-01 -3.439033259e-01 -4.008474899e-01 4.38 -2.482153673e-01 -3.342456168e-01 -3.856815880e-01 4.40 -2.390409458e-01 -3.247231882e-01 -3.709234978e-01 4.42 -2.295362091e-01 -3.153123629e-01 -3.565778695e-01 4.44 -2.201019585e-01 -3.060191388e-01 -3.426625692e-01 4.46 -2.110498900e-01 -2.968412485e-01 -3.291875210e-01 4.48 -2.025234340e-01 -2.877740912e-01 -3.161749693e-01 4.50 -1.945315412e-01 -2.788310353e-01 -3.036500682e-01 4.52 -1.869021995e-01 -2.700261941e-01 -2.916378108e-01 4.54 -1.794177930e-01 -2.613854592e-01 -2.801591182e-01 4.56 -1.719090162e-01 -2.529934803e-01 -2.692372911e-01 4.58 -1.642852175e-01 -2.447524653e-01 -2.588220674e-01 4.60 -1.565086430e-01 -2.365533076e-01 -2.489213395e-01 4.62 -1.485339691e-01 -2.282657434e-01 -2.396083114e-01 4.64 -1.402965453e-01 -2.198399594e-01 -2.309373478e-01 4.66 -1.316749609e-01 -2.114207353e-01 -2.229615082e-01 4.68 -1.226140372e-01 -2.032325615e-01 -2.157282772e-01 4.70 -1.130967330e-01 -1.955533294e-01 -2.092786790e-01 4.72 -1.031055829e-01 -1.886445230e-01 -2.036480796e-01 4.74 -9.264745772e-02 -1.826591198e-01 -1.988448426e-01 4.76 -8.179482811e-02 -1.776497985e-01 -1.948394100e-01 4.78 -7.074866845e-02 -1.735088575e-01 -1.915486832e-01 4.80 -5.987702040e-02 -1.699926715e-01 -1.888708642e-01 4.82 -4.969397327e-02 -1.668959510e-01 -1.867167566e-01 4.84 -4.074970505e-02 -1.640669002e-01 -1.850074688e-01 4.86 -3.346133814e-02 -1.614090013e-01 -1.836724559e-01 4.88 -2.797920805e-02 -1.588638075e-01 -1.826478408e-01 4.90 -2.416979218e-02 -1.563833962e-01 -1.818749642e-01 4.92 -2.170737713e-02 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