# 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 = FRb # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan 5.316712975e+06 nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan 3.030616364e+06 3.030616364e+06 nan nan 1.02 nan nan nan nan 2.307151988e+06 2.307151988e+06 nan nan 1.04 nan nan nan nan 1.765610530e+06 1.765610530e+06 nan nan 1.06 nan nan nan nan 1.357994582e+06 1.357994582e+06 nan nan 1.08 nan nan nan nan 1.049544185e+06 1.049544185e+06 nan nan 1.10 nan nan nan nan 8.149357397e+05 8.149357397e+05 nan nan 1.12 9.521498032e+05 9.521498032e+05 nan nan 6.356094880e+05 6.356094880e+05 nan nan 1.14 7.457364068e+05 7.457364068e+05 nan nan 4.978851628e+05 4.978851628e+05 nan nan 1.16 5.864959371e+05 5.864959371e+05 nan nan 3.916259410e+05 3.916259410e+05 nan nan 1.18 4.631057593e+05 4.631057593e+05 nan nan 3.092799371e+05 3.092799371e+05 nan nan 1.20 3.670852309e+05 3.670852309e+05 nan nan 2.451931140e+05 2.451931140e+05 nan nan 1.22 2.920565953e+05 2.920565953e+05 nan nan 1.951111640e+05 1.951111640e+05 nan nan 1.24 2.331989386e+05 2.331989386e+05 nan nan 1.558175238e+05 1.558175238e+05 nan nan 1.26 1.868487261e+05 1.868487261e+05 nan 2.482685509e+05 1.248695144e+05 1.248695144e+05 nan nan 1.28 1.502125643e+05 1.502125643e+05 1.995455067e+05 1.995455067e+05 1.004039126e+05 1.004039126e+05 1.993344793e+05 1.993344793e+05 1.30 1.211498901e+05 1.211498901e+05 1.609006089e+05 1.609006089e+05 8.099312848e+04 8.099312848e+04 1.607147606e+05 1.607147606e+05 1.32 9.801550847e+04 9.801550847e+04 1.301449889e+05 1.301449889e+05 6.553941109e+04 6.553941109e+04 1.299815473e+05 1.299815473e+05 1.34 7.953763734e+04 7.953763734e+04 1.055836761e+05 1.055836761e+05 5.319432847e+04 5.319432847e+04 1.054413699e+05 1.054413699e+05 1.36 6.473147274e+04 6.473147274e+04 8.590705527e+04 8.590705527e+04 4.330058732e+04 4.330058732e+04 8.578322899e+04 8.578322899e+04 1.38 5.283016340e+04 5.283016340e+04 7.009454894e+04 7.009454894e+04 3.534643784e+04 3.534643784e+04 6.998622904e+04 6.998622904e+04 1.40 4.323466906e+04 4.323466906e+04 5.734726355e+04 5.734726355e+04 2.893189612e+04 2.893189612e+04 5.725384132e+04 5.725384132e+04 1.42 3.547491910e+04 3.547491910e+04 4.704156211e+04 4.704156211e+04 2.374372672e+04 2.374372672e+04 4.696097449e+04 4.696097449e+04 1.44 2.918143492e+04 2.918143492e+04 3.868632988e+04 3.868632988e+04 1.953545508e+04 1.953545508e+04 3.861653102e+04 3.861653102e+04 1.46 2.406361919e+04 2.406361919e+04 3.189257557e+04 3.189257557e+04 1.611236547e+04 1.611236547e+04 3.183313968e+04 3.183313968e+04 1.48 1.989033854e+04 1.989033854e+04 2.635422665e+04 2.635422665e+04 1.332051640e+04 1.332051640e+04 2.630369239e+04 2.630369239e+04 1.50 1.647859302e+04 1.647859302e+04 2.182794023e+04 2.182794023e+04 1.103759534e+04 1.103759534e+04 2.178482176e+04 2.178482176e+04 1.52 1.368233140e+04 1.368233140e+04 1.811928538e+04 1.811928538e+04 9.166075056e+03 9.166075056e+03 1.808267131e+04 1.808267131e+04 1.54 1.138471301e+04 1.138471301e+04 1.507248565e+04 1.507248565e+04 7.627962909e+03 7.627962909e+03 1.504173957e+04 1.504173957e+04 1.56 9.492538905e+03 9.492538905e+03 1.256415471e+04 1.256415471e+04 6.360935733e+03 6.360935733e+03 1.253829453e+04 1.253829453e+04 1.58 7.930674628e+03 7.930674628e+03 1.049441984e+04 1.049441984e+04 5.314810697e+03 5.314810697e+03 1.047276373e+04 1.047276373e+04 1.60 6.638569087e+03 6.638569087e+03 8.782761434e+03 8.782761434e+03 4.449137287e+03 4.449137287e+03 8.764744757e+03 8.764744757e+03 1.62 5.567296239e+03 5.567296239e+03 7.364028812e+03 7.364028812e+03 3.731215845e+03 3.731215845e+03 7.349212033e+03 7.349212033e+03 1.64 4.677236345e+03 4.677236345e+03 6.185621209e+03 6.185621209e+03 3.134575943e+03 3.134575943e+03 6.173732890e+03 6.173732890e+03 1.66 3.936222296e+03 3.936222296e+03 5.204911132e+03 5.204911132e+03 2.637728369e+03 2.637728369e+03 5.195587899e+03 5.195587899e+03 1.68 3.317846474e+03 3.317846474e+03 4.387145960e+03 4.387145960e+03 2.223169441e+03 2.223169441e+03 4.379957300e+03 4.379957300e+03 1.70 2.801033361e+03 2.801033361e+03 3.703939084e+03 3.703939084e+03 1.876608182e+03 1.876608182e+03 3.698440059e+03 3.698440059e+03 1.72 2.368297094e+03 2.368297094e+03 3.131974304e+03 3.131974304e+03 1.586340135e+03 1.586340135e+03 3.127983372e+03 3.127983372e+03 1.74 2.005288511e+03 2.005288511e+03 2.652028662e+03 2.652028662e+03 1.342755821e+03 1.342755821e+03 2.649661959e+03 2.649661959e+03 1.76 1.700192096e+03 1.700192096e+03 2.248932355e+03 2.248932355e+03 1.138036945e+03 1.138036945e+03 2.247942736e+03 2.247942736e+03 1.78 1.443372554e+03 1.443372554e+03 1.909801261e+03 1.909801261e+03 9.656938650e+02 9.656938650e+02 1.909912637e+03 1.909912637e+03 1.80 1.226854038e+03 1.226854038e+03 1.624011119e+03 1.624011119e+03 8.203714397e+02 8.203714397e+02 1.625020957e+03 1.625020957e+03 1.82 1.044021387e+03 1.044021387e+03 1.382770056e+03 1.382770056e+03 6.976401554e+02 6.976401554e+02 1.384515664e+03 1.384515664e+03 1.84 8.893948181e+02 8.893948181e+02 1.178801023e+03 1.178801023e+03 5.938302318e+02 5.938302318e+02 1.181133373e+03 1.181133373e+03 1.86 7.583434942e+02 7.583434942e+02 1.005969813e+03 1.005969813e+03 5.058821874e+02 5.058821874e+02 1.008946237e+03 1.008946237e+03 1.88 6.471629261e+02 6.471629261e+02 8.594010431e+02 8.594010431e+02 4.312814678e+02 4.312814678e+02 8.629451372e+02 8.629451372e+02 1.90 5.527383960e+02 5.527383960e+02 7.349691734e+02 7.349691734e+02 3.679234489e+02 3.679234489e+02 7.389430008e+02 7.389430008e+02 1.92 4.724402493e+02 4.724402493e+02 6.291821931e+02 6.291821931e+02 3.140447499e+02 3.140447499e+02 6.334628764e+02 6.334628764e+02 1.94 4.040671970e+02 4.040671970e+02 5.391245125e+02 5.391245125e+02 2.681711561e+02 2.681711561e+02 5.436632793e+02 5.436632793e+02 1.96 3.457756195e+02 3.457756195e+02 4.623569260e+02 4.623569260e+02 2.290675838e+02 2.290675838e+02 4.671108492e+02 4.671108492e+02 1.98 2.960190376e+02 2.960190376e+02 3.968349901e+02 3.968349901e+02 1.956986243e+02 1.956986243e+02 4.017669432e+02 4.017669432e+02 2.00 2.535002764e+02 2.535002764e+02 3.408425658e+02 3.408425658e+02 1.671936996e+02 1.671936996e+02 3.459195682e+02 3.459195682e+02 2.02 2.171268855e+02 2.171268855e+02 2.929082983e+02 2.929082983e+02 1.428160056e+02 1.428160056e+02 2.981167608e+02 2.981167608e+02 2.04 1.859784939e+02 1.859784939e+02 2.518303458e+02 2.518303458e+02 1.219498371e+02 1.219498371e+02 2.571325964e+02 2.571325964e+02 2.06 1.592782838e+02 1.592782838e+02 2.166121832e+02 2.166121832e+02 1.040773513e+02 1.040773513e+02 2.219348978e+02 2.219348978e+02 2.08 1.363652853e+02 1.363652853e+02 1.863775321e+02 1.863775321e+02 8.875608614e+01 8.875608614e+01 1.917181991e+02 1.917181991e+02 2.10 1.166885532e+02 1.166885532e+02 1.604005813e+02 1.604005813e+02 7.561326870e+01 7.561326870e+01 1.657293325e+02 1.657293325e+02 2.12 9.976755717e+01 9.976755717e+01 1.380628860e+02 1.380628860e+02 6.433231650e+01 6.433231650e+01 1.433665122e+02 1.433665122e+02 2.14 8.520571872e+01 8.520571872e+01 1.188357075e+02 1.188357075e+02 5.464334261e+01 5.464334261e+01 1.241107880e+02 1.241107880e+02 2.16 7.267668586e+01 7.267668586e+01 1.022720886e+02 1.022720886e+02 4.631820063e+01 4.631820063e+01 1.075132129e+02 1.075132129e+02 2.18 6.189075421e+01 6.189075421e+01 8.799118725e+01 8.799118725e+01 3.916219616e+01 3.916219616e+01 9.319228734e+01 9.319228734e+01 2.20 5.259953329e+01 5.259953329e+01 7.566858395e+01 7.566858395e+01 3.300919688e+01 3.300919688e+01 8.081728818e+01 8.081728818e+01 2.22 4.459336994e+01 4.459336994e+01 6.502795296e+01 6.502795296e+01 2.771750577e+01 2.771750577e+01 7.011448093e+01 7.011448093e+01 2.24 3.769237501e+01 3.769237501e+01 5.580057086e+01 5.580057086e+01 2.316176226e+01 2.316176226e+01 6.085315663e+01 6.085315663e+01 2.26 3.174265381e+01 3.174265381e+01 4.780721549e+01 4.780721549e+01 1.924118933e+01 1.924118933e+01 5.283122966e+01 5.283122966e+01 2.28 2.661253641e+01 2.661253641e+01 4.089648761e+01 4.089648761e+01 1.587018883e+01 1.587018883e+01 4.587359582e+01 4.587359582e+01 2.30 2.218522243e+01 2.218522243e+01 3.491863928e+01 3.491863928e+01 1.297262208e+01 1.297262208e+01 3.982113228e+01 3.982113228e+01 2.32 1.836013630e+01 1.836013630e+01 2.974532278e+01 2.974532278e+01 1.048317896e+01 1.048317896e+01 3.456679482e+01 3.456679482e+01 2.34 1.506435192e+01 1.506435192e+01 2.526606598e+01 2.526606598e+01 8.345816392e+00 8.345816392e+00 3.000131633e+01 3.000131633e+01 2.36 1.222631077e+01 1.222631077e+01 2.138675020e+01 2.138675020e+01 6.512398580e+00 6.512398580e+00 2.603094059e+01 2.603094059e+01 2.38 9.783943513e+00 9.783943513e+00 1.802626753e+01 1.802626753e+01 4.941542196e+00 4.941542196e+00 2.257371817e+01 2.257371817e+01 2.40 7.683793156e+00 7.683793156e+00 1.511470730e+01 1.511470730e+01 3.597634712e+00 3.597634712e+00 1.956150456e+01 1.956150456e+01 2.42 5.879750051e+00 5.879750051e+00 1.259188201e+01 1.259188201e+01 2.449999352e+00 2.449999352e+00 1.693590427e+01 1.693590427e+01 2.44 4.332002682e+00 4.332002682e+00 1.040592955e+01 1.040592955e+01 1.472184400e+00 1.472184400e+00 1.464533000e+01 1.464533000e+01 2.46 3.005866705e+00 3.005866705e+00 8.512123416e+00 8.512123416e+00 6.413580579e-01 6.413580579e-01 1.264266451e+01 1.264266451e+01 2.48 1.871493807e+00 1.871493807e+00 6.869633526e+00 6.869633526e+00 -6.248135148e-02 -6.248135148e-02 1.088707652e+01 1.088707652e+01 2.50 9.037116339e-01 9.037116339e-01 5.447736265e+00 5.447736265e+00 -6.560635350e-01 -6.560635350e-01 9.353371988e+00 9.353371988e+00 2.52 8.015702778e-02 8.015702778e-02 4.217738340e+00 4.217738340e+00 -1.154153225e+00 -1.154153225e+00 8.012688311e+00 8.012688311e+00 2.54 -6.201452641e-01 -6.201452641e-01 3.151754865e+00 3.151754865e+00 -1.569941591e+00 -1.569941591e+00 6.839242958e+00 6.839242958e+00 2.56 -1.218400660e+00 -1.218400660e+00 2.219777401e+00 2.219777401e+00 -1.915839034e+00 -1.915839034e+00 5.809491495e+00 5.809491495e+00 2.58 -1.721421550e+00 -1.721421550e+00 1.416984583e+00 1.416984583e+00 -2.199464561e+00 -2.199464561e+00 4.908439276e+00 4.908439276e+00 2.60 -2.142250027e+00 -2.142250027e+00 7.266112082e-01 7.266112082e-01 -2.429369498e+00 -2.429369498e+00 4.119629896e+00 4.119629896e+00 2.62 -2.491974955e+00 -2.491974955e+00 1.340403336e-01 1.340403336e-01 -2.612944225e+00 -2.612944225e+00 3.428978068e+00 3.428978068e+00 2.64 -2.780142143e+00 -2.780142143e+00 -3.729597867e-01 -3.729597867e-01 -2.756165236e+00 -2.756165236e+00 2.824315264e+00 2.824315264e+00 2.66 -3.015129467e+00 -3.015129467e+00 -8.053859834e-01 -8.053859834e-01 -2.864609389e+00 -2.864609389e+00 2.294904710e+00 2.294904710e+00 2.68 -3.204188495e+00 -3.204188495e+00 -1.172802946e+00 -1.172802946e+00 -2.943139422e+00 -2.943139422e+00 1.831455429e+00 1.831455429e+00 2.70 -3.353594879e+00 -3.353594879e+00 -1.483520842e+00 -1.483520842e+00 -2.995980591e+00 -2.995980591e+00 1.425614817e+00 1.425614817e+00 2.72 -3.468779267e+00 -3.468779267e+00 -1.744766191e+00 -1.744766191e+00 -3.026804686e+00 -3.026804686e+00 1.070422597e+00 1.070422597e+00 2.74 -3.554441265e+00 -3.554441265e+00 -1.962809464e+00 -1.962809464e+00 -3.038802825e+00 -3.038802825e+00 7.598310622e-01 7.598310622e-01 2.76 -3.614648613e+00 -3.614648613e+00 -2.143155098e+00 -2.143155098e+00 -3.034748603e+00 -3.034748603e+00 4.883649060e-01 4.883649060e-01 2.78 -3.653217640e+00 -3.653217640e+00 -2.290585957e+00 -2.290585957e+00 -3.017052925e+00 -3.017052925e+00 2.516734176e-01 2.516734176e-01 2.80 -3.673172176e+00 -3.673172176e+00 -2.409278202e+00 -2.409278202e+00 -2.987811647e+00 -2.987811647e+00 4.278962879e-02 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-8.123231257e-01 2.96 -3.405166867e+00 -3.405166867e+00 -2.681914203e+00 -2.681914203e+00 -2.514039447e+00 -2.514039447e+00 -8.749115074e-01 -8.749115074e-01 2.98 -3.340248515e+00 -3.340248515e+00 -2.662758545e+00 -2.662758545e+00 -2.439999025e+00 -2.439999025e+00 -9.268201472e-01 -9.268201472e-01 3.00 -3.271907797e+00 -3.271907797e+00 -2.636729493e+00 -2.636729493e+00 -2.364946344e+00 -2.364946344e+00 -9.692414409e-01 -9.692414409e-01 3.02 -3.200878228e+00 -3.200878228e+00 -2.605028762e+00 -2.605028762e+00 -2.289332721e+00 -2.289332721e+00 -1.003461545e+00 -1.003461545e+00 3.04 -3.127416883e+00 -3.127416883e+00 -2.571108957e+00 -2.571108957e+00 -2.213917793e+00 -2.213917793e+00 -1.030348145e+00 -1.030348145e+00 3.06 -3.052032071e+00 -3.052032071e+00 -2.533064661e+00 -2.533064661e+00 -2.138674781e+00 -2.138674781e+00 -1.050752216e+00 -1.050752216e+00 3.08 -2.975202089e+00 -2.975202089e+00 -2.491075213e+00 -2.491075213e+00 -2.063819836e+00 -2.063819836e+00 -1.065469188e+00 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