# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # composition = Cr3Ni # 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 4.384694070e+02 nan nan 0.92 3.993573442e+02 nan nan 0.94 3.638496776e+02 nan nan 0.96 3.316880564e+02 nan nan 0.98 3.025864835e+02 nan nan 1.00 2.761688251e+02 4.046543021e+02 nan 1.02 2.521010975e+02 3.715437474e+02 4.192409023e+02 1.04 2.301614908e+02 3.412901768e+02 3.857999294e+02 1.06 2.101844672e+02 3.136612455e+02 3.551380948e+02 1.08 1.919958866e+02 2.883611009e+02 3.269850640e+02 1.10 1.753991293e+02 2.651139355e+02 3.011503432e+02 1.12 1.602057758e+02 2.437372715e+02 2.775003883e+02 1.14 1.462778660e+02 2.241124649e+02 2.558297976e+02 1.16 1.335178743e+02 2.061293243e+02 2.358812834e+02 1.18 1.218342234e+02 1.896440026e+02 2.174714902e+02 1.20 1.111320707e+02 1.744875806e+02 2.004965901e+02 1.22 1.013230403e+02 1.605115744e+02 1.848571947e+02 1.24 9.233471295e+01 1.476142275e+02 1.704297835e+02 1.26 8.410498314e+01 1.357261777e+02 1.570922861e+02 1.28 7.656953868e+01 1.247820354e+02 1.447527600e+02 1.30 6.966617150e+01 1.147043030e+02 1.333540214e+02 1.32 6.334349164e+01 1.054090766e+02 1.228507863e+02 1.34 5.755161271e+01 9.682213486e+01 1.131773880e+02 1.36 5.223471576e+01 8.888449959e+01 1.042458769e+02 1.38 4.734085760e+01 8.154636558e+01 9.597396274e+01 1.40 4.283025492e+01 7.476124890e+01 8.830083455e+01 1.42 3.867310205e+01 6.848500559e+01 8.118200419e+01 1.44 3.484643135e+01 6.267737102e+01 7.458454581e+01 1.46 3.133171785e+01 5.730247099e+01 6.848456923e+01 1.48 2.810882856e+01 5.232809294e+01 6.285678338e+01 1.50 2.515153493e+01 4.772771007e+01 5.766389843e+01 1.52 2.243355987e+01 4.348355362e+01 5.286064954e+01 1.54 1.994012646e+01 3.958130781e+01 4.840708834e+01 1.56 1.766890861e+01 3.599809978e+01 4.427434428e+01 1.58 1.561587536e+01 3.269991034e+01 4.043982983e+01 1.60 1.376176467e+01 2.965271129e+01 3.688124873e+01 1.62 1.207504253e+01 2.683245678e+01 3.357566345e+01 1.64 1.052639964e+01 2.422400086e+01 3.050327223e+01 1.66 9.097974832e+00 2.181463190e+01 2.765202547e+01 1.68 7.781260533e+00 1.959008540e+01 2.501747657e+01 1.70 6.570826869e+00 1.753425355e+01 2.259533036e+01 1.72 5.460733826e+00 1.563092254e+01 2.037256394e+01 1.74 4.444124034e+00 1.386659364e+01 1.832646795e+01 1.76 3.513909865e+00 1.223310780e+01 1.643263263e+01 1.78 2.663356608e+00 1.072749781e+01 1.467318456e+01 1.80 1.886377295e+00 9.347774066e+00 1.303821991e+01 1.82 1.177612547e+00 8.087530342e+00 1.152195799e+01 1.84 5.323478864e-01 6.934365348e+00 1.011889732e+01 1.86 -5.367733249e-02 5.873513850e+00 8.822473519e+00 1.88 -5.843551073e-01 4.892837439e+00 7.625434463e+00 1.90 -1.063024938e+00 3.984846282e+00 6.520529295e+00 1.92 -1.493479025e+00 3.145323824e+00 5.500848378e+00 1.94 -1.879518736e+00 2.371053452e+00 4.559822411e+00 1.96 -2.224803189e+00 1.658588296e+00 3.691120583e+00 1.98 -2.532758549e+00 1.004176677e+00 2.888737484e+00 2.00 -2.806517931e+00 4.041042410e-01 2.147432177e+00 2.02 -3.048911127e+00 -1.450667167e-01 1.463346688e+00 2.04 -3.262492163e+00 -6.463467295e-01 8.342713441e-01 2.06 -3.449583846e+00 -1.102300375e+00 2.590534434e-01 2.08 -3.612327845e+00 -1.515542497e+00 -2.637460581e-01 2.10 -3.752723243e+00 -1.888641846e+00 -7.370946524e-01 2.12 -3.872625250e+00 -2.224225638e+00 -1.165360955e+00 2.14 -3.973682451e+00 -2.524868962e+00 -1.553698622e+00 2.16 -4.057426471e+00 -2.793064395e+00 -1.907001675e+00 2.18 -4.125343799e+00 -3.031195910e+00 -2.228835065e+00 2.20 -4.178925846e+00 -3.241529607e+00 -2.521485482e+00 2.22 -4.219625462e+00 -3.426223858e+00 -2.786497306e+00 2.24 -4.248923612e+00 -3.587348215e+00 -3.025176524e+00 2.26 -4.268415170e+00 -3.726898679e+00 -3.238833235e+00 2.28 -4.279642539e+00 -3.846809510e+00 -3.428805051e+00 2.30 -4.283764877e+00 -3.948928319e+00 -3.596410083e+00 2.32 -4.281149270e+00 -4.034978204e+00 -3.742923801e+00 2.34 -4.271109324e+00 -4.106589620e+00 -3.869597351e+00 2.36 -4.252063404e+00 -4.165296688e+00 -3.977697436e+00 2.38 -4.222215852e+00 -4.212558176e+00 -4.068517379e+00 2.40 -4.180524184e+00 -4.249704726e+00 -4.143347988e+00 2.42 -4.127447026e+00 -4.277882835e+00 -4.203524106e+00 2.44 -4.065027771e+00 -4.298014998e+00 -4.250417947e+00 2.46 -3.996264448e+00 -4.310640423e+00 -4.285405058e+00 2.48 -3.924142926e+00 -4.315859738e+00 -4.309785582e+00 2.50 -3.850874162e+00 -4.313413624e+00 -4.324683650e+00 2.52 -3.777642022e+00 -4.302925009e+00 -4.331123365e+00 2.54 -3.704824547e+00 -4.284252341e+00 -4.330024733e+00 2.56 -3.632417006e+00 -4.257788347e+00 -4.322194165e+00 2.58 -3.560393504e+00 -4.224543084e+00 -4.308326264e+00 2.60 -3.488882542e+00 -4.185959396e+00 -4.289013243e+00 2.62 -3.418176944e+00 -4.143558017e+00 -4.264761931e+00 2.64 -3.348654029e+00 -4.098593811e+00 -4.236013041e+00 2.66 -3.280679901e+00 -4.051872867e+00 -4.203165132e+00 2.68 -3.214538096e+00 -4.003770696e+00 -4.166604522e+00 2.70 -3.150395849e+00 -3.954388483e+00 -4.126741994e+00 2.72 -3.088304954e+00 -3.903743346e+00 -4.084052526e+00 2.74 -3.028226646e+00 -3.851910919e+00 -4.039108019e+00 2.76 -2.970064870e+00 -3.799084558e+00 -3.992581377e+00 2.78 -2.913694412e+00 -3.745552185e+00 -3.945203633e+00 2.80 -2.858970920e+00 -3.691609642e+00 -3.897656327e+00 2.82 -2.805720236e+00 -3.637439450e+00 -3.850410282e+00 2.84 -2.753715593e+00 -3.582993281e+00 -3.803554437e+00 2.86 -2.702660620e+00 -3.527929094e+00 -3.756688038e+00 2.88 -2.652199129e+00 -3.471646415e+00 -3.708951912e+00 2.90 -2.601960436e+00 -3.413435653e+00 -3.659229136e+00 2.92 -2.551635243e+00 -3.352709970e+00 -3.606479757e+00 2.94 -2.501053433e+00 -3.289241130e+00 -3.550092391e+00 2.96 -2.450231889e+00 -3.223302125e+00 -3.490116733e+00 2.98 -2.399368993e+00 -3.155659804e+00 -3.427279771e+00 3.00 -2.348785663e+00 -3.087412295e+00 -3.362782201e+00 3.02 -2.298835811e+00 -3.019739269e+00 -3.297965228e+00 3.04 -2.249820298e+00 -2.953656343e+00 -3.233982724e+00 3.06 -2.201931956e+00 -2.889855981e+00 -3.171591231e+00 3.08 -2.155244453e+00 -2.828663626e+00 -3.111101678e+00 3.10 -2.109732628e+00 -2.770092187e+00 -3.052464428e+00 3.12 -2.065314624e+00 -2.713947939e+00 -2.995418779e+00 3.14 -2.021889677e+00 -2.659939918e+00 -2.939638252e+00 3.16 -1.979367768e+00 -2.607762522e+00 -2.884830515e+00 3.18 -1.937682904e+00 -2.557142524e+00 -2.830782599e+00 3.20 -1.896796734e+00 -2.507856618e+00 -2.777364799e+00 3.22 -1.856694623e+00 -2.459731118e+00 -2.724512407e+00 3.24 -1.817379129e+00 -2.412634033e+00 -2.672204030e+00 3.26 -1.778863950e+00 -2.366465675e+00 -2.620439948e+00 3.28 -1.741164833e+00 -2.321150458e+00 -2.569232055e+00 3.30 -1.704294069e+00 -2.276630410e+00 -2.518597252e+00 3.32 -1.668259720e+00 -2.232860175e+00 -2.468557230e+00 3.34 -1.633065518e+00 -2.189803074e+00 -2.419137141e+00 3.36 -1.598710982e+00 -2.147428811e+00 -2.370368799e+00 3.38 -1.565191612e+00 -2.105710840e+00 -2.322291050e+00 3.40 -1.532486305e+00 -2.064626148e+00 -2.274949736e+00 3.42 -1.500461686e+00 -2.024154983e+00 -2.228396338e+00 3.44 -1.468951725e+00 -1.984281372e+00 -2.182685419e+00 3.46 -1.437822411e+00 -1.944993925e+00 -2.137871230e+00 3.48 -1.406966848e+00 -1.906286579e+00 -2.094003968e+00 3.50 -1.376300452e+00 -1.868158698e+00 -2.051126256e+00 3.52 -1.345756789e+00 -1.830615980e+00 -2.009270398e+00 3.54 -1.315283975e+00 -1.793667902e+00 -1.968456674e+00 3.56 -1.284841615e+00 -1.757328383e+00 -1.928692898e+00 3.58 -1.254398202e+00 -1.721610731e+00 -1.889975023e+00 3.60 -1.223928966e+00 -1.686526445e+00 -1.852288625e+00 3.62 -1.193414175e+00 -1.652085707e+00 -1.815610965e+00 3.64 -1.162837875e+00 -1.618297803e+00 -1.779913820e+00 3.66 -1.132187082e+00 -1.585171427e+00 -1.745163702e+00 3.68 -1.101451468e+00 -1.552714861e+00 -1.711322550e+00 3.70 -1.070623517e+00 -1.520934696e+00 -1.678350722e+00 3.72 -1.039699161e+00 -1.489778062e+00 -1.646209398e+00 3.74 -1.008678838e+00 -1.459125219e+00 -1.614862193e+00 3.76 -9.775689035e-01 -1.428876748e+00 -1.584276008e+00 3.78 -9.463832446e-01 -1.398955714e+00 -1.554421286e+00 3.80 -9.151449340e-01 -1.369303362e+00 -1.525261774e+00 3.82 -8.838877002e-01 -1.339875139e+00 -1.496684315e+00 3.84 -8.526569631e-01 -1.310637116e+00 -1.468556659e+00 3.86 -8.215102088e-01 -1.281562760e+00 -1.440771237e+00 3.88 -7.905164868e-01 -1.252630139e+00 -1.413241879e+00 3.90 -7.597548787e-01 -1.223819580e+00 -1.385899929e+00 3.92 -7.293118968e-01 -1.195111833e+00 -1.358691661e+00 3.94 -6.992778802e-01 -1.166486853e+00 -1.331575701e+00 3.96 -6.697425643e-01 -1.137923192e+00 -1.304520972e+00 3.98 -6.407901129e-01 -1.109398071e+00 -1.277504991e+00 4.00 -6.124940641e-01 -1.080888151e+00 -1.250512491e+00 4.02 -5.849125755e-01 -1.052370897e+00 -1.223534284e+00 4.04 -5.580844844e-01 -1.023826538e+00 -1.196566255e+00 4.06 -5.320265964e-01 -9.952403853e-01 -1.169609221e+00 4.08 -5.067325152e-01 -9.666053786e-01 -1.142667351e+00 4.10 -4.821732716e-01 -9.379245905e-01 -1.115748559e+00 4.12 -4.582997356e-01 -9.092134194e-01 -1.088863874e+00 4.14 -4.350467951e-01 -8.805012290e-01 -1.062027188e+00 4.16 -4.123389661e-01 -8.518321585e-01 -1.035255001e+00 4.18 -3.900970843e-01 -8.232649290e-01 -1.008566188e+00 4.20 -3.682455802e-01 -7.948715641e-01 -9.819817717e-01 4.22 -3.467197527e-01 -7.667349718e-01 -9.555246323e-01 4.24 -3.254724839e-01 -7.389455694e-01 -9.292191633e-01 4.26 -3.044798050e-01 -7.115971322e-01 -9.030908714e-01 4.28 -2.837448147e-01 -6.847822033e-01 -8.771658578e-01 4.30 -2.632995324e-01 -6.585874434e-01 -8.514702146e-01 4.32 -2.432044516e-01 -6.330892722e-01 -8.260292939e-01 4.34 -2.235457123e-01 -6.083501723e-01 -8.008669004e-01 4.36 -2.044300511e-01 -5.844159159e-01 -7.760043671e-01 4.38 -1.859778911e-01 -5.613138599e-01 -7.514595786e-01 4.40 -1.683151467e-01 -5.390523596e-01 -7.272459606e-01 4.42 -1.515644571e-01 -5.176212342e-01 -7.033714846e-01 4.44 -1.358366389e-01 -4.969931292e-01 -6.798377404e-01 4.46 -1.212231309e-01 -4.771255732e-01 -6.566391566e-01 4.48 -1.077900833e-01 -4.579635010e-01 -6.337624506e-01 4.50 -9.557455422e-02 -4.394420255e-01 -6.111863493e-01 4.52 -8.458302979e-02 -4.214892954e-01 -5.888816953e-01 4.54 -7.479222574e-02 -4.040293048e-01 -5.668119946e-01 4.56 -6.615190637e-02 -3.869845803e-01 -5.449344343e-01 4.58 -5.858929300e-02 -3.702787316e-01 -5.232014411e-01 4.60 -5.201430566e-02 -3.538388328e-01 -5.015627128e-01 4.62 -4.632487529e-02 -3.375976871e-01 -4.799677682e-01 4.64 -4.140817411e-02 -3.214959602e-01 -4.583688685e-01 4.66 -3.716356749e-02 -3.054841889e-01 -4.367242568e-01 4.68 -3.349165102e-02 -2.895246202e-01 -4.150015005e-01 4.70 -3.029713777e-02 -2.735928494e-01 -3.931808336e-01 4.72 -2.749327267e-02 -2.576791364e-01 -3.712582010e-01 4.74 -2.500488513e-02 -2.417893561e-01 -3.492478531e-01 4.76 -2.276911564e-02 -2.259453663e-01 -3.271842098e-01 4.78 -2.073525377e-02 -2.101848426e-01 -3.051228285e-01 4.80 -1.886389400e-02 -1.945603724e-01 -2.831402673e-01 4.82 -1.712568101e-02 -1.791378407e-01 -2.613327667e-01 4.84 -1.549983654e-02 -1.639940339e-01 -2.398136899e-01 4.86 -1.397260114e-02 -1.492139330e-01 -2.187097990e-01 4.88 -1.253573021e-02 -1.348867465e-01 -1.981565131e-01 4.90 -1.118504167e-02 -1.211024158e-01 -1.782924110e-01 4.92 -9.919121000e-03 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