# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = ClLi3 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 2.211585477e+04 nan nan 1.08 1.728552877e+04 nan nan 1.10 1.356980137e+04 nan nan 1.12 1.069805240e+04 nan nan 1.14 8.468541465e+03 nan nan 1.16 6.729946419e+03 2.171889309e+04 nan 1.18 5.368554336e+03 1.733688020e+04 nan 1.20 4.298165452e+03 1.389029707e+04 1.874767411e+04 1.22 3.453277507e+03 1.116848033e+04 1.507601278e+04 1.24 2.783904260e+03 9.011001756e+03 1.216545203e+04 1.26 2.251506959e+03 7.294570794e+03 9.849495421e+03 1.28 1.826683322e+03 5.923986620e+03 8.000257757e+03 1.30 1.486452174e+03 4.825971360e+03 6.518591928e+03 1.32 1.213096993e+03 3.943271651e+03 5.327420700e+03 1.34 9.927549668e+02 3.231254003e+03 4.366651841e+03 1.36 8.145907514e+02 2.655226172e+03 3.589206290e+03 1.38 6.700868295e+02 2.187796839e+03 2.958268423e+03 1.40 5.524862100e+02 1.807312407e+03 2.444621905e+03 1.42 4.565719745e+02 1.496758351e+03 2.025323875e+03 1.44 3.781243540e+02 1.242588238e+03 1.682132196e+03 1.46 3.137679683e+02 1.033974103e+03 1.400401065e+03 1.48 2.608585284e+02 8.622728611e+02 1.168535477e+03 1.50 2.172472817e+02 7.206377112e+02 9.772484351e+02 1.52 1.812034658e+02 6.035171811e+02 8.190200970e+02 1.54 1.513473565e+02 5.064324354e+02 6.878089067e+02 1.56 1.265647717e+02 4.257737077e+02 5.787568441e+02 1.58 1.059497208e+02 3.585590468e+02 4.879230981e+02 1.60 8.874821349e+01 3.024514910e+02 4.120769649e+02 1.62 7.438008416e+01 2.555266429e+02 3.486070738e+02 1.64 6.235423034e+01 2.161988561e+02 2.954028850e+02 1.66 5.226310726e+01 1.831695195e+02 2.507063367e+02 1.68 4.377551253e+01 1.553658382e+02 2.130716090e+02 1.70 3.662438655e+01 1.319039149e+02 1.813139979e+02 1.72 3.059329162e+01 1.120851810e+02 1.544787945e+02 1.74 2.549675507e+01 9.531112728e+01 1.317634910e+02 1.76 2.118104121e+01 8.108774295e+01 1.124986255e+02 1.78 1.751798688e+01 6.900652978e+01 9.613104659e+01 1.80 1.439725431e+01 5.872821280e+01 8.219464347e+01 1.82 1.174170772e+01 4.996627580e+01 7.030253245e+01 1.84 9.478894785e+00 4.248342478e+01 6.014648456e+01 1.86 7.548325852e+00 3.608438043e+01 5.145883359e+01 1.88 5.899558420e+00 3.060639269e+01 4.401488846e+01 1.90 4.490434081e+00 2.591003931e+01 3.762633045e+01 1.92 3.282228127e+00 2.187737895e+01 3.213347042e+01 1.94 2.248340343e+00 1.840931272e+01 2.739239334e+01 1.96 1.364533863e+00 1.542235944e+01 2.330380939e+01 1.98 6.070457441e-01 1.284591785e+01 1.977508899e+01 2.00 -4.090424425e-02 1.061960162e+01 1.672410514e+01 2.02 -5.934132394e-01 8.689121967e+00 1.408179842e+01 2.04 -1.064269179e+00 7.013398534e+00 1.179091986e+01 2.06 -1.464593196e+00 5.558326260e+00 9.803859401e+00 2.08 -1.805850988e+00 4.296576569e+00 8.078107396e+00 2.10 -2.095350679e+00 3.201028157e+00 6.575801725e+00 2.12 -2.339172091e+00 2.248904094e+00 5.267420686e+00 2.14 -2.543510584e+00 1.420979880e+00 4.128389337e+00 2.16 -2.713990828e+00 7.002085219e-01 3.135849411e+00 2.18 -2.854471204e+00 7.393793418e-02 2.270748383e+00 2.20 -2.968751948e+00 -4.697344676e-01 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-3.319083530e+00 -3.056146515e+00 2.58 -2.820366720e+00 -3.303982671e+00 -3.083728694e+00 2.60 -2.764321687e+00 -3.282642247e+00 -3.101413186e+00 2.62 -2.707131492e+00 -3.255937368e+00 -3.110854017e+00 2.64 -2.649088051e+00 -3.224809819e+00 -3.113372321e+00 2.66 -2.590450024e+00 -3.189671370e+00 -3.108266930e+00 2.68 -2.531471476e+00 -3.151049889e+00 -3.096299810e+00 2.70 -2.472408118e+00 -3.109926960e+00 -3.078504044e+00 2.72 -2.413683263e+00 -3.066451964e+00 -3.055612099e+00 2.74 -2.355288627e+00 -3.020813820e+00 -3.027911354e+00 2.76 -2.297318754e+00 -2.973473049e+00 -2.995918147e+00 2.78 -2.239924763e+00 -2.925025147e+00 -2.960258712e+00 2.80 -2.183234151e+00 -2.875269059e+00 -2.921508273e+00 2.82 -2.127352282e+00 -2.824457957e+00 -2.880192949e+00 2.84 -2.072363792e+00 -2.772820569e+00 -2.836791055e+00 2.86 -2.018333980e+00 -2.720702065e+00 -2.791734072e+00 2.88 -1.965310264e+00 -2.668130073e+00 -2.745407542e+00 2.90 -1.913323751e+00 -2.615229521e+00 -2.698150541e+00 2.92 -1.862390960e+00 -2.562152491e+00 -2.650261762e+00 2.94 -1.812515703e+00 -2.509031930e+00 -2.601996837e+00 2.96 -1.763691113e+00 -2.455983470e+00 -2.553571470e+00 2.98 -1.715901795e+00 -2.403107060e+00 -2.505164582e+00 3.00 -1.669126023e+00 -2.350504471e+00 -2.456921480e+00 3.02 -1.623337614e+00 -2.298237912e+00 -2.408957396e+00 3.04 -1.578792695e+00 -2.246486308e+00 -2.361647711e+00 3.06 -1.535229917e+00 -2.195176937e+00 -2.314778369e+00 3.08 -1.492503678e+00 -2.144317585e+00 -2.268318606e+00 3.10 -1.450601776e+00 -2.093950590e+00 -2.222304292e+00 3.12 -1.409514418e+00 -2.044110078e+00 -2.177054649e+00 3.14 -1.369235074e+00 -1.994872757e+00 -2.132302141e+00 3.16 -1.329760901e+00 -1.946230404e+00 -2.088038112e+00 3.18 -1.291092354e+00 -1.898607204e+00 -2.044277464e+00 3.20 -1.253234582e+00 -1.851490473e+00 -2.001035928e+00 3.22 -1.216194985e+00 -1.804917615e+00 -1.958325224e+00 3.24 -1.180146147e+00 -1.758923083e+00 -1.916156593e+00 3.26 -1.145188962e+00 -1.713539622e+00 -1.874541552e+00 3.28 -1.110987240e+00 -1.668795004e+00 -1.833492302e+00 3.30 -1.077692593e+00 -1.624724757e+00 -1.793272137e+00 3.32 -1.045203727e+00 -1.581362933e+00 -1.753639990e+00 3.34 -1.013509747e+00 -1.538742452e+00 -1.714545273e+00 3.36 -9.826186729e-01 -1.496896860e+00 -1.676018025e+00 3.38 -9.525426514e-01 -1.455860054e+00 -1.638084842e+00 3.40 -9.232865643e-01 -1.415665819e+00 -1.600768897e+00 3.42 -8.948483592e-01 -1.376347195e+00 -1.564089928e+00 3.44 -8.672195491e-01 -1.337935739e+00 -1.528064241e+00 3.46 -8.403858585e-01 -1.300460707e+00 -1.492723321e+00 3.48 -8.143279861e-01 -1.263973876e+00 -1.458070433e+00 3.50 -7.890224544e-01 -1.228483200e+00 -1.424265280e+00 3.52 -7.644425101e-01 -1.193988426e+00 -1.391355305e+00 3.54 -7.405589332e-01 -1.160502438e+00 -1.359044232e+00 3.56 -7.173411398e-01 -1.128032348e+00 -1.327342987e+00 3.58 -6.947581291e-01 -1.096579289e+00 -1.296258370e+00 3.60 -6.727789128e-01 -1.066137887e+00 -1.265792445e+00 3.62 -6.513733822e-01 -1.036696491e+00 -1.235943565e+00 3.64 -6.305128961e-01 -1.008340788e+00 -1.206706874e+00 3.66 -6.101707562e-01 -9.809402361e-01 -1.178074817e+00 3.68 -5.903225646e-01 -9.544543378e-01 -1.150037637e+00 3.70 -5.709464671e-01 -9.288513077e-01 -1.122583856e+00 3.72 -5.520232881e-01 -9.043378924e-01 -1.095700739e+00 3.74 -5.335365671e-01 -8.806459795e-01 -1.069374718e+00 3.76 -5.154725081e-01 -8.576720660e-01 -1.043591778e+00 3.78 -4.978188194e-01 -8.353820764e-01 -1.018334936e+00 3.80 -4.806400592e-01 -8.137401556e-01 -9.935905290e-01 3.82 -4.639508051e-01 -7.927095272e-01 -9.693485273e-01 3.84 -4.476126990e-01 -7.722532737e-01 -9.455958941e-01 3.86 -4.316400958e-01 -7.523350239e-01 -9.223203267e-01 3.88 -4.160310241e-01 -7.329195392e-01 -8.995103241e-01 3.90 -4.007839232e-01 -7.139971945e-01 -8.771552029e-01 3.92 -3.859033708e-01 -6.956392420e-01 -8.552450676e-01 3.94 -3.713935711e-01 -6.776649132e-01 -8.337707414e-01 3.96 -3.572582507e-01 -6.600504725e-01 -8.127236649e-01 3.98 -3.435005660e-01 -6.427743580e-01 -7.920957698e-01 4.00 -3.301230204e-01 -6.258172343e-01 -7.718793376e-01 4.02 -3.171273949e-01 -6.091619817e-01 -7.521069573e-01 4.04 -3.047457733e-01 -5.930243211e-01 -7.327354905e-01 4.06 -2.927805183e-01 -5.771408183e-01 -7.137456604e-01 4.08 -2.811551683e-01 -5.614712091e-01 -6.951304855e-01 4.10 -2.698736306e-01 -5.460154887e-01 -6.768822472e-01 4.12 -2.589383344e-01 -5.307737951e-01 -6.589936650e-01 4.14 -2.483502916e-01 -5.157464111e-01 -6.414564330e-01 4.16 -2.381091671e-01 -5.009337641e-01 -6.242617238e-01 4.18 -2.282133556e-01 -4.863364213e-01 -6.074002053e-01 4.20 -2.186600651e-01 -4.719550834e-01 -5.908620852e-01 4.22 -2.094454061e-01 -4.577905753e-01 -5.746371842e-01 4.24 -2.005644840e-01 -4.438438353e-01 -5.587150305e-01 4.26 -1.920114956e-01 -4.301159027e-01 -5.430849754e-01 4.28 -1.837798273e-01 -4.166079047e-01 -5.277556195e-01 4.30 -1.758621536e-01 -4.033210420e-01 -5.128063380e-01 4.32 -1.682505361e-01 -3.902565744e-01 -4.980955194e-01 4.34 -1.609365214e-01 -3.774156233e-01 -4.836161350e-01 4.36 -1.539109687e-01 -3.647996685e-01 -4.693613291e-01 4.38 -1.471644167e-01 -3.524101305e-01 -4.553245750e-01 4.40 -1.406881053e-01 -3.402483523e-01 -4.414998161e-01 4.42 -1.344724193e-01 -3.283156633e-01 -4.278815887e-01 4.44 -1.285076699e-01 -3.166133651e-01 -4.144651251e-01 4.46 -1.227841667e-01 -3.051427188e-01 -4.012464335e-01 4.48 -1.172922854e-01 -2.939049315e-01 -3.882223564e-01 4.50 -1.120225275e-01 -2.829019465e-01 -3.753918077e-01 4.52 -1.069655751e-01 -2.723131040e-01 -3.630207959e-01 4.54 -1.021123372e-01 -2.619356504e-01 -3.508031957e-01 4.56 -9.745399100e-02 -2.517725448e-01 -3.387424482e-01 4.58 -9.298201534e-02 -2.418271578e-01 -3.268435792e-01 4.60 -8.868821855e-02 -2.321024804e-01 -3.151119707e-01 4.62 -8.456475966e-02 -2.226009895e-01 -3.035533210e-01 4.64 -8.060416379e-02 -2.133237629e-01 -2.921735938e-01 4.66 -7.679933206e-02 -2.042743145e-01 -2.810677855e-01 4.68 -7.314354628e-02 -1.954541922e-01 -2.701626434e-01 4.70 -6.963046892e-02 -1.868646169e-01 -2.594355310e-01 4.72 -6.625413886e-02 -1.785064904e-01 -2.488960342e-01 4.74 -6.300896323e-02 -1.703804016e-01 -2.385532303e-01 4.76 -5.988970610e-02 -1.624866329e-01 -2.284156588e-01 4.78 -5.689147422e-02 -1.548251662e-01 -2.184912947e-01 4.80 -5.400970043e-02 -1.473956876e-01 -2.087875243e-01 4.82 -5.124012526e-02 -1.401975932e-01 -1.993111238e-01 4.84 -4.857877699e-02 -1.332299934e-01 -1.900682411e-01 4.86 -4.602195081e-02 -1.264917180e-01 -1.810643805e-01 4.88 -4.356618722e-02 -1.199813213e-01 -1.723043909e-01 4.90 -4.120825033e-02 -1.136970865e-01 -1.637924571e-01 4.92 -3.894510611e-02 -1.076370317e-01 -1.555320953e-01 4.94 -3.678181676e-02 -1.017989152e-01 -1.475261510e-01 4.96 -3.485312310e-02 -9.618024173e-02 -1.397768014e-01 4.98 -3.298797705e-02 -9.077826902e-02 -1.322855603e-01 5.00 -3.118707907e-02 -8.559001528e-02 -1.250532762e-01 5.02 -2.945049879e-02 -8.061226706e-02 -1.180801502e-01 5.04 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