# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Eich-S-M-Beinke-D-Schmitz-G--Fe-Cr # implementation = 2015--Eich-S-M--Fe-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 6.342161179e+03 nan nan 0.88 5.797878316e+03 nan nan 0.90 5.302371089e+03 nan nan 0.92 4.850399579e+03 nan nan 0.94 4.437681713e+03 nan nan 0.96 4.060448436e+03 5.799496362e+03 6.476070060e+03 0.98 3.715299438e+03 5.342716731e+03 5.976855117e+03 1.00 3.399175288e+03 4.922824203e+03 5.518724778e+03 1.02 3.109055261e+03 4.536383304e+03 5.097663114e+03 1.04 2.842120514e+03 4.180292460e+03 4.709889323e+03 1.06 2.595975180e+03 3.852052459e+03 4.352197260e+03 1.08 2.368608311e+03 3.549444558e+03 4.021640493e+03 1.10 2.158395891e+03 3.270274157e+03 3.715654250e+03 1.12 1.963912447e+03 3.012493979e+03 3.432289669e+03 1.14 1.783818229e+03 2.774260236e+03 3.169733675e+03 1.16 1.616834613e+03 2.553832281e+03 2.926176284e+03 1.18 1.461817279e+03 2.349526969e+03 2.699858056e+03 1.20 1.317738657e+03 2.159726982e+03 2.489250325e+03 1.22 1.183586456e+03 1.982867190e+03 2.292986232e+03 1.24 1.058449983e+03 1.817579233e+03 2.109987568e+03 1.26 9.414946070e+02 1.662712481e+03 1.939284172e+03 1.28 8.319689450e+02 1.517345638e+03 1.779932475e+03 1.30 7.292095613e+02 1.380860027e+03 1.631042627e+03 1.32 6.327027385e+02 1.252718702e+03 1.491749919e+03 1.34 5.420466354e+02 1.132405267e+03 1.361205399e+03 1.36 4.568268100e+02 1.019410834e+03 1.238622272e+03 1.38 3.766586797e+02 9.132198701e+02 1.123261547e+03 1.40 3.013089766e+02 8.133170892e+02 1.014412602e+03 1.42 2.372259823e+02 7.192074312e+02 9.115779838e+02 1.44 1.867137313e+02 6.304711001e+02 8.144360112e+02 1.46 1.469170261e+02 5.467601940e+02 7.226809339e+02 1.48 1.155643313e+02 4.676918821e+02 6.360045096e+02 1.50 9.085840039e+01 3.929339246e+02 5.541652303e+02 1.52 7.138796810e+01 3.222582613e+02 4.768865282e+02 1.54 5.604175156e+01 2.586022051e+02 4.038924876e+02 1.56 4.394510282e+01 2.072595786e+02 3.349132839e+02 1.58 3.441221901e+01 1.660691260e+02 2.713669747e+02 1.60 2.690437221e+01 1.330274655e+02 2.191883783e+02 1.62 2.099413275e+01 1.065197408e+02 1.769753632e+02 1.64 1.634050184e+01 8.524834115e+01 1.428279588e+02 1.66 1.267279714e+01 6.817805268e+01 1.152048531e+02 1.68 9.776305151e+00 5.447937206e+01 9.285802841e+01 1.70 7.467263024e+00 4.348729623e+01 7.477671826e+01 1.72 5.612468282e+00 3.466684368e+01 6.014597307e+01 1.74 4.112442500e+00 2.758523139e+01 4.831366138e+01 1.76 2.889318998e+00 2.189646775e+01 3.875087333e+01 1.78 1.883325558e+00 1.732272072e+01 3.102521637e+01 1.80 1.051773497e+00 1.363404189e+01 2.478412815e+01 1.82 3.620384971e-01 1.065111711e+01 1.974040447e+01 1.84 -2.148342613e-01 8.234434012e+00 1.566083416e+01 1.86 -7.023715080e-01 6.272990358e+00 1.235655181e+01 1.88 -1.119923510e+00 4.677440598e+00 9.674600313e+00 1.90 -1.482654236e+00 3.377106674e+00 7.490960276e+00 1.92 -1.799872453e+00 2.315878017e+00 5.706448395e+00 1.94 -2.077870401e+00 1.447589007e+00 4.242739059e+00 1.96 -2.321244166e+00 7.336680905e-01 3.037504440e+00 1.98 -2.533318193e+00 1.418953377e-01 2.040494563e+00 2.00 -2.716902707e+00 -3.540608534e-01 1.211478938e+00 2.02 -2.875360887e+00 -7.750993146e-01 5.189783245e-01 2.04 -3.011775343e+00 -1.137135471e+00 -6.190060908e-02 2.06 -3.129369838e+00 -1.452673854e+00 -5.530405766e-01 2.08 -3.233488475e+00 -1.736707788e+00 -9.804813469e-01 2.10 -3.326460887e+00 -1.994743526e+00 -1.355427589e+00 2.12 -3.409882423e+00 -2.229750526e+00 -1.684485083e+00 2.14 -3.484701979e+00 -2.443695808e+00 -1.972229304e+00 2.16 -3.550799016e+00 -2.637799096e+00 -2.222524663e+00 2.18 -3.607969198e+00 -2.812722424e+00 -2.438820687e+00 2.20 -3.656131166e+00 -2.968838015e+00 -2.623628519e+00 2.22 -3.695340400e+00 -3.106569375e+00 -2.779372519e+00 2.24 -3.726399271e+00 -3.227645583e+00 -2.910524806e+00 2.26 -3.750272971e+00 -3.334007624e+00 -3.021755805e+00 2.28 -3.767651881e+00 -3.427290900e+00 -3.117375114e+00 2.30 -3.779089613e+00 -3.509325994e+00 -3.201408954e+00 2.32 -3.784908616e+00 -3.581900004e+00 -3.277284953e+00 2.34 -3.784967368e+00 -3.645713321e+00 -3.346761435e+00 2.36 -3.779063119e+00 -3.701164194e+00 -3.410804075e+00 2.38 -3.767050760e+00 -3.748596929e+00 -3.469736861e+00 2.40 -3.748816450e+00 -3.788152590e+00 -3.523523928e+00 2.42 -3.724267306e+00 -3.819954416e+00 -3.572092609e+00 2.44 -3.693334579e+00 -3.844294052e+00 -3.615596080e+00 2.46 -3.655983268e+00 -3.861442765e+00 -3.654106299e+00 2.48 -3.612489152e+00 -3.871669008e+00 -3.687612296e+00 2.50 -3.563413263e+00 -3.875279748e+00 -3.716087494e+00 2.52 -3.509345151e+00 -3.872589758e+00 -3.739552547e+00 2.54 -3.450981077e+00 -3.864070494e+00 -3.758257321e+00 2.56 -3.389094294e+00 -3.850250301e+00 -3.772502776e+00 2.58 -3.324430828e+00 -3.831652949e+00 -3.782582562e+00 2.60 -3.257683235e+00 -3.808721053e+00 -3.788784379e+00 2.62 -3.189516426e+00 -3.781791009e+00 -3.791290448e+00 2.64 -3.120496804e+00 -3.751093411e+00 -3.789960709e+00 2.66 -3.051167933e+00 -3.716822703e+00 -3.784750448e+00 2.68 -2.982077706e+00 -3.679174296e+00 -3.775643516e+00 2.70 -2.913775936e+00 -3.638345386e+00 -3.762624674e+00 2.72 -2.846585779e+00 -3.594553274e+00 -3.745696711e+00 2.74 -2.780430257e+00 -3.548082366e+00 -3.724967739e+00 2.76 -2.715196156e+00 -3.499233282e+00 -3.700614704e+00 2.78 -2.650773469e+00 -3.448308355e+00 -3.672818812e+00 2.80 -2.587055364e+00 -3.395614259e+00 -3.641761116e+00 2.82 -2.523933313e+00 -3.341449207e+00 -3.607603209e+00 2.84 -2.461282573e+00 -3.286061907e+00 -3.570429149e+00 2.86 -2.398978810e+00 -3.229690130e+00 -3.530303296e+00 2.88 -2.336904689e+00 -3.172493660e+00 -3.487268664e+00 2.90 -2.274952092e+00 -3.114424958e+00 -3.441325426e+00 2.92 -2.213018514e+00 -3.055436533e+00 -3.392468384e+00 2.94 -2.151004099e+00 -2.995490058e+00 -3.340697934e+00 2.96 -2.088811204e+00 -2.934549517e+00 -3.286018144e+00 2.98 -2.026344555e+00 -2.872578871e+00 -3.228430363e+00 3.00 -1.963511418e+00 -2.809508819e+00 -3.167913691e+00 3.02 -1.900235077e+00 -2.745281678e+00 -3.104493172e+00 3.04 -1.836534956e+00 -2.679989700e+00 -3.038420871e+00 3.06 -1.772626349e+00 -2.613764424e+00 -2.970006127e+00 3.08 -1.708770905e+00 -2.546739525e+00 -2.899560242e+00 3.10 -1.645158857e+00 -2.479050746e+00 -2.827399141e+00 3.12 -1.581941541e+00 -2.410835844e+00 -2.753841510e+00 3.14 -1.519270335e+00 -2.342234513e+00 -2.679207644e+00 3.16 -1.457296581e+00 -2.273388313e+00 -2.603819449e+00 3.18 -1.396171028e+00 -2.204440586e+00 -2.528000435e+00 3.20 -1.336043161e+00 -2.135536364e+00 -2.452075720e+00 3.22 -1.277060339e+00 -2.066831236e+00 -2.376371739e+00 3.24 -1.219366610e+00 -1.998552502e+00 -2.301215345e+00 3.26 -1.163101802e+00 -1.930961844e+00 -2.226934519e+00 3.28 -1.108400317e+00 -1.864323879e+00 -2.153858615e+00 3.30 -1.055389657e+00 -1.798905031e+00 -2.082318338e+00 3.32 -1.004172779e+00 -1.734929858e+00 -2.012581922e+00 3.34 -9.547783475e-01 -1.672453247e+00 -1.944665459e+00 3.36 -9.072063292e-01 -1.611487725e+00 -1.878533970e+00 3.38 -8.614414277e-01 -1.552045665e+00 -1.814158433e+00 3.40 -8.174503454e-01 -1.494138977e+00 -1.751511063e+00 3.42 -7.751782261e-01 -1.437778666e+00 -1.690565273e+00 3.44 -7.345473183e-01 -1.382971915e+00 -1.631291955e+00 3.46 -6.954976293e-01 -1.329691904e+00 -1.573615018e+00 3.48 -6.580013198e-01 -1.277886838e+00 -1.517425846e+00 3.50 -6.220313744e-01 -1.227501026e+00 -1.462616266e+00 3.52 -5.875615759e-01 -1.178474804e+00 -1.409079236e+00 3.54 -5.545644319e-01 -1.130742773e+00 -1.356708833e+00 3.56 -5.229208244e-01 -1.084233200e+00 -1.305400255e+00 3.58 -4.932271356e-01 -1.038866457e+00 -1.255049827e+00 3.60 -4.648021170e-01 -9.945511060e-01 -1.205555006e+00 3.62 -4.355543174e-01 -9.511826092e-01 -1.156814399e+00 3.64 -4.069186049e-01 -9.086470486e-01 -1.108727781e+00 3.66 -3.807667019e-01 -8.668299909e-01 -1.061196128e+00 3.68 -3.573046612e-01 -8.256558606e-01 -1.014121651e+00 3.70 -3.361140019e-01 -7.850586163e-01 -9.674078585e-01 3.72 -3.166600067e-01 -7.449828161e-01 -9.209842131e-01 3.74 -2.984574199e-01 -7.054359084e-01 -8.748800910e-01 3.76 -2.810003155e-01 -6.664460827e-01 -8.291510741e-01 3.78 -2.638622047e-01 -6.280448855e-01 -7.838548222e-01 3.80 -2.467391574e-01 -5.902669626e-01 -7.390511706e-01 3.82 -2.306482818e-01 -5.531489550e-01 -6.948017877e-01 3.84 -2.164767518e-01 -5.167306578e-01 -6.511706578e-01 3.86 -2.028609814e-01 -4.810526132e-01 -6.082238373e-01 3.88 -1.874212510e-01 -4.461602909e-01 -5.660298538e-01 3.90 -1.693253972e-01 -4.121003399e-01 -5.246610673e-01 3.92 -1.487311024e-01 -3.789076212e-01 -4.841932309e-01 3.94 -1.274554638e-01 -3.463072436e-01 -4.447048479e-01 3.96 -1.073327272e-01 -3.152246625e-01 -4.062668479e-01 3.98 -8.929783292e-02 -2.889292351e-01 -3.683668615e-01 4.00 -7.370959543e-02 -2.599588427e-01 -3.346929482e-01 4.02 -6.058229308e-02 -2.233478694e-01 -3.029606239e-01 4.04 -4.974656066e-02 -1.834676494e-01 -2.621115718e-01 4.06 -4.094860440e-02 -1.479229596e-01 -2.154749193e-01 4.08 -3.390871964e-02 -1.193843309e-01 -1.742231657e-01 4.10 -2.835182912e-02 -9.778841968e-02 -1.421910075e-01 4.12 -2.401985696e-02 -8.205139396e-02 -1.189039467e-01 4.14 -2.067318700e-02 -7.087625318e-02 -1.025710530e-01 4.16 -1.808891199e-02 -6.305135846e-02 -9.129821342e-02 4.18 -1.605366725e-02 -5.748157274e-02 -8.338087459e-02 4.20 -1.435826782e-02 -5.314415010e-02 -7.726685997e-02 4.22 -1.282832848e-02 -4.921097866e-02 -7.171428113e-02 4.24 -1.142422501e-02 -4.550833419e-02 -6.646595357e-02 4.26 -1.013985763e-02 -4.202346209e-02 -6.150795082e-02 4.28 -8.969003357e-03 -3.874785967e-02 -5.682826657e-02 4.30 -7.905368528e-03 -3.567393915e-02 -5.241658447e-02 4.32 -6.942627042e-03 -3.279430359e-02 -4.826361037e-02 4.34 -6.074481158e-03 -3.010115847e-02 -4.435914309e-02 4.36 -5.295094050e-03 -2.758817468e-02 -4.069368899e-02 4.38 -4.598975361e-03 -2.524833513e-02 -3.726533894e-02 4.40 -3.980677744e-03 -2.307362290e-02 -3.407022598e-02 4.42 -3.434795229e-03 -2.105607677e-02 -3.110247350e-02 4.44 -2.955966040e-03 -1.918772604e-02 -2.835492277e-02 4.46 -2.538873660e-03 -1.746054717e-02 -2.581963601e-02 4.48 -2.178246667e-03 -1.586645334e-02 -2.348399442e-02 4.50 -1.868857757e-03 -1.439786008e-02 -2.133535087e-02 4.52 -1.605522212e-03 -1.304762003e-02 -1.936165198e-02 4.54 -1.383096066e-03 -1.180894464e-02 -1.755127155e-02 4.56 -1.196474105e-03 -1.067576118e-02 -1.589288425e-02 4.58 -1.040587830e-03 -9.641486728e-03 -1.437537072e-02 4.60 -9.104034509e-04 -8.698915608e-03 -1.298774706e-02 4.62 -8.009202060e-04 -7.839619100e-03 -1.171881126e-02 4.64 -7.077057137e-04 -7.056156225e-03 -1.055825651e-02 4.66 -6.280488119e-04 -6.341153267e-03 -9.496301344e-03 4.68 -5.595984357e-04 -5.687133610e-03 -8.522728600e-03 4.70 -5.000302543e-04 -5.086552224e-03 -7.626994837e-03 4.72 -4.473967945e-04 -4.532758512e-03 -6.799722059e-03 4.74 -4.011801324e-04 -4.022825738e-03 -6.036979618e-03 4.76 -3.597126262e-04 -3.554756384e-03 -5.336122226e-03 4.78 -3.212065802e-04 -3.126556574e-03 -4.694425355e-03 4.80 -2.855514802e-04 -2.736243957e-03 -4.109115862e-03 4.82 -2.526376744e-04 -2.381853228e-03 -3.577395100e-03 4.84 -2.223555110e-04 -2.061439830e-03 -3.096456161e-03 4.86 -1.945953383e-04 -1.773082280e-03 -2.663496533e-03 4.88 -1.692475045e-04 -1.514883459e-03 -2.275727212e-03 4.90 -1.462023579e-04 -1.284971119e-03 -1.930379075e-03 4.92 -1.253502466e-04 -1.081497836e-03 -1.624707164e-03 4.94 -1.065815189e-04 -9.026405536e-04 -1.355993374e-03 4.96 -8.978652303e-05 -7.465998510e-04 -1.121547951e-03 4.98 -7.485560723e-05 -6.115990251e-04 -9.187101163e-04 5.00 -6.167911973e-05 -4.958830638e-04 -7.448480341e-04 5.02 -5.014740875e-05 -3.977175622e-04 -5.973583395e-04 5.04 -4.015082253e-05 -3.153876236e-04 -4.736653469e-04 5.06 -3.157970930e-05 -2.471967747e-04 -3.712200613e-04 5.08 -2.432441729e-05 -1.914659164e-04 -2.874990720e-04 5.10 -1.827529473e-05 -1.465323256e-04 -2.200033917e-04 5.12 -1.332268986e-05 -1.107487173e-04 -1.662572888e-04 5.14 -9.356950904e-06 -8.248237446e-05 -1.238071459e-04 5.16 -6.268426094e-06 -6.011434799e-05 -9.022037011e-05 5.18 -3.947463662e-06 -4.215263474e-05 -6.325522906e-05 5.20 -2.284411842e-06 -2.789766654e-05 -4.185912521e-05 5.22 -1.169618863e-06 -1.698850913e-05 -2.548791513e-05 5.24 -4.934329578e-07 -9.076633734e-06 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