# 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 = Cl2FK # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 1.367294143e+05 1.367294143e+05 1.30 1.124184117e+05 1.124184117e+05 1.32 9.269961116e+04 9.269961116e+04 1.34 7.665557695e+04 7.665557695e+04 1.36 6.356174780e+04 6.356174780e+04 1.38 5.284410264e+04 5.284410264e+04 1.40 4.404654220e+04 4.404654220e+04 1.42 3.680501636e+04 3.680501636e+04 1.44 3.082849735e+04 3.082849735e+04 1.46 2.588292156e+04 2.588292156e+04 1.48 2.178014427e+04 2.178014427e+04 1.50 1.836828690e+04 1.836828690e+04 1.52 1.552404463e+04 1.552404463e+04 1.54 1.314745855e+04 1.314745855e+04 1.56 1.115728974e+04 1.115728974e+04 1.58 9.486955293e+03 9.486955293e+03 1.60 8.082044412e+03 8.082044412e+03 1.62 6.897967377e+03 6.897967377e+03 1.64 5.898008246e+03 5.898008246e+03 1.66 5.051810215e+03 5.051810215e+03 1.68 4.334350959e+03 4.334350959e+03 1.70 3.724915249e+03 3.724915249e+03 1.72 3.206326465e+03 3.206326465e+03 1.74 2.764205115e+03 2.764205115e+03 1.76 2.386624941e+03 2.386624941e+03 1.78 2.063629092e+03 2.063629092e+03 1.80 1.786876988e+03 1.786876988e+03 1.82 1.549374712e+03 1.549374712e+03 1.84 1.345231448e+03 1.345231448e+03 1.86 1.169491790e+03 1.169491790e+03 1.88 1.017983869e+03 1.017983869e+03 1.90 8.871704868e+02 8.871704868e+02 1.92 7.740842336e+02 7.740842336e+02 1.94 6.761987006e+02 6.761987006e+02 1.96 5.913412535e+02 5.913412535e+02 1.98 5.176834802e+02 5.176834802e+02 2.00 4.536664820e+02 4.536664820e+02 2.02 3.979591017e+02 3.979591017e+02 2.04 3.494243028e+02 3.494243028e+02 2.06 3.070903148e+02 3.070903148e+02 2.08 2.701299115e+02 2.701299115e+02 2.10 2.378091696e+02 2.378091696e+02 2.12 2.095178870e+02 2.095178870e+02 2.14 1.847272700e+02 1.847272700e+02 2.16 1.629805379e+02 1.629805379e+02 2.18 1.438827392e+02 1.438827392e+02 2.20 1.270936550e+02 1.270936550e+02 2.22 1.123183756e+02 1.123183756e+02 2.24 9.930180952e+01 9.930180952e+01 2.26 8.782555792e+01 8.782555792e+01 2.28 7.769476180e+01 7.769476180e+01 2.30 6.874295805e+01 6.874295805e+01 2.32 6.082543342e+01 6.082543342e+01 2.34 5.381520491e+01 5.381520491e+01 2.36 4.760422841e+01 4.760422841e+01 2.38 4.209774135e+01 4.209774135e+01 2.40 3.721244805e+01 3.721244805e+01 2.42 3.287544737e+01 3.287544737e+01 2.44 2.902296350e+01 2.902296350e+01 2.46 2.559907196e+01 2.559907196e+01 2.48 2.255473493e+01 2.255473493e+01 2.50 1.984878849e+01 1.984878849e+01 2.52 1.744037708e+01 1.744037708e+01 2.54 1.529708991e+01 1.529708991e+01 2.56 1.338819441e+01 1.338819441e+01 2.58 1.168909668e+01 1.168909668e+01 2.60 1.017702766e+01 1.017702766e+01 2.62 8.831353919e+00 8.831353919e+00 2.64 7.634040712e+00 7.634040712e+00 2.66 6.568947189e+00 6.568947189e+00 2.68 5.621765920e+00 5.621765920e+00 2.70 4.779658142e+00 4.779658142e+00 2.72 4.031189779e+00 4.031189779e+00 2.74 3.366176803e+00 3.366176803e+00 2.76 2.775516925e+00 2.775516925e+00 2.78 2.251070241e+00 2.251070241e+00 2.80 1.785202655e+00 1.785202655e+00 2.82 1.371550134e+00 1.371550134e+00 2.84 1.004951204e+00 1.004951204e+00 2.86 6.793836626e-01 6.793836626e-01 2.88 3.906976483e-01 3.906976483e-01 2.90 1.348492165e-01 1.348492165e-01 2.92 -9.182680812e-02 -9.182680812e-02 2.94 -2.925383204e-01 -2.925383204e-01 2.96 -4.701846874e-01 -4.701846874e-01 2.98 -6.272702786e-01 -6.272702786e-01 3.00 -7.659874974e-01 -7.659874974e-01 3.02 -8.882535939e-01 -8.882535939e-01 3.04 -9.957734110e-01 -9.957734110e-01 3.06 -1.090000777e+00 -1.090000777e+00 3.08 -1.172206062e+00 -1.172206062e+00 3.10 -1.243482198e+00 -1.243482198e+00 3.12 -1.304819566e+00 -1.304819566e+00 3.14 -1.357094867e+00 -1.357094867e+00 3.16 -1.401089907e+00 -1.401089907e+00 3.18 -1.437507995e+00 -1.437507995e+00 3.20 -1.466988022e+00 -1.466988022e+00 3.22 -1.490116324e+00 -1.490116324e+00 3.24 -1.507436488e+00 -1.507436488e+00 3.26 -1.519457248e+00 -1.519457248e+00 3.28 -1.526655314e+00 -1.526655314e+00 3.30 -1.530505950e+00 -1.530505950e+00 3.32 -1.530417475e+00 -1.530417475e+00 3.34 -1.526549303e+00 -1.526549303e+00 3.36 -1.519358615e+00 -1.519358615e+00 3.38 -1.509240869e+00 -1.509240869e+00 3.40 -1.496597494e+00 -1.496597494e+00 3.42 -1.481854236e+00 -1.481854236e+00 3.44 -1.465365383e+00 -1.465365383e+00 3.46 -1.447449029e+00 -1.447449029e+00 3.48 -1.428403573e+00 -1.428403573e+00 3.50 -1.408501630e+00 -1.408501630e+00 3.52 -1.387989773e+00 -1.387989773e+00 3.54 -1.367088404e+00 -1.367088404e+00 3.56 -1.345991821e+00 -1.345991821e+00 3.58 -1.324868539e+00 -1.324868539e+00 3.60 -1.303861879e+00 -1.303861879e+00 3.62 -1.283117716e+00 -1.283117716e+00 3.64 -1.262700603e+00 -1.262700603e+00 3.66 -1.242684982e+00 -1.242684982e+00 3.68 -1.223128313e+00 -1.223128313e+00 3.70 -1.204191747e+00 -1.204191747e+00 3.72 -1.185744005e+00 -1.185744005e+00 3.74 -1.167796693e+00 -1.167796693e+00 3.76 -1.150349526e+00 -1.150349526e+00 3.78 -1.133391133e+00 -1.133391133e+00 3.80 -1.116903248e+00 -1.116903248e+00 3.82 -1.100861073e+00 -1.100861073e+00 3.84 -1.085237320e+00 -1.085237320e+00 3.86 -1.070000968e+00 -1.070000968e+00 3.88 -1.055119232e+00 -1.055119232e+00 3.90 -1.040559150e+00 -1.040559150e+00 3.92 -1.026288482e+00 -1.026288482e+00 3.94 -1.012276409e+00 -1.012276409e+00 3.96 -9.984940191e-01 -9.984940191e-01 3.98 -9.849146263e-01 -9.849146263e-01 4.00 -9.715566226e-01 -9.715566226e-01 4.02 -9.584972693e-01 -9.584972693e-01 4.04 -9.460054690e-01 -9.460054690e-01 4.06 -9.335669523e-01 -9.335669523e-01 4.08 -9.211114114e-01 -9.211114114e-01 4.10 -9.086467747e-01 -9.086467747e-01 4.12 -8.961790688e-01 -8.961790688e-01 4.14 -8.837125238e-01 -8.837125238e-01 4.16 -8.712496768e-01 -8.712496768e-01 4.18 -8.587914753e-01 -8.587914753e-01 4.20 -8.463373836e-01 -8.463373836e-01 4.22 -8.338854929e-01 -8.338854929e-01 4.24 -8.214326378e-01 -8.214326378e-01 4.26 -8.089745202e-01 -8.089745202e-01 4.28 -7.965058419e-01 -7.965058419e-01 4.30 -7.840204458e-01 -7.840204458e-01 4.32 -7.715181541e-01 -7.715181541e-01 4.34 -7.590335789e-01 -7.590335789e-01 4.36 -7.464991840e-01 -7.464991840e-01 4.38 -7.339087004e-01 -7.339087004e-01 4.40 -7.212556051e-01 -7.212556051e-01 4.42 -7.085333238e-01 -7.085333238e-01 4.44 -6.957325977e-01 -6.957325977e-01 4.46 -6.828473090e-01 -6.828473090e-01 4.48 -6.698757199e-01 -6.698757199e-01 4.50 -6.568129958e-01 -6.568129958e-01 4.52 -6.436552390e-01 -6.436552390e-01 4.54 -6.303996529e-01 -6.303996529e-01 4.56 -6.170446876e-01 -6.170446876e-01 4.58 -6.035901666e-01 -6.035901666e-01 4.60 -5.900373905e-01 -5.900373905e-01 4.62 -5.763891075e-01 -5.763891075e-01 4.64 -5.626488639e-01 -5.626488639e-01 4.66 -5.488239376e-01 -5.488239376e-01 4.68 -5.349220660e-01 -5.349220660e-01 4.70 -5.209526016e-01 -5.209526016e-01 4.72 -5.069264591e-01 -5.069264591e-01 4.74 -4.928560376e-01 -4.928560376e-01 4.76 -4.787551190e-01 -4.787551190e-01 4.78 -4.646387454e-01 -4.646387454e-01 4.80 -4.505230761e-01 -4.505230761e-01 4.82 -4.364252170e-01 -4.364252170e-01 4.84 -4.223626006e-01 -4.223626006e-01 4.86 -4.083543049e-01 -4.083543049e-01 4.88 -3.944192617e-01 -3.944192617e-01 4.90 -3.805766375e-01 -3.805766375e-01 4.92 -3.668456458e-01 -3.668456458e-01 4.94 -3.532453647e-01 -3.532453647e-01 4.96 -3.397945609e-01 -3.397945609e-01 4.98 -3.265115255e-01 -3.265115255e-01 5.00 -3.134139213e-01 -3.134139213e-01 5.02 -3.005186458e-01 -3.005186458e-01 5.04 -2.878417105e-01 -2.878417105e-01 5.06 -2.753981374e-01 -2.753981374e-01 5.08 -2.632018742e-01 -2.632018742e-01 5.10 -2.512657274e-01 -2.512657274e-01 5.12 -2.396013141e-01 -2.396013141e-01 5.14 -2.282190308e-01 -2.282190308e-01 5.16 -2.171280393e-01 -2.171280393e-01 5.18 -2.063362673e-01 -2.063362673e-01 5.20 -1.958504233e-01 -1.958504233e-01 5.22 -1.856760233e-01 -1.856760233e-01 5.24 -1.758174280e-01 -1.758174280e-01 5.26 -1.662782800e-01 -1.662782800e-01 5.28 -1.570603439e-01 -1.570603439e-01 5.30 -1.481647726e-01 -1.481647726e-01 5.32 -1.395918263e-01 -1.395918263e-01 5.34 -1.313408846e-01 -1.313408846e-01 5.36 -1.234105080e-01 -1.234105080e-01 5.38 -1.157984993e-01 -1.157984993e-01 5.40 -1.085019631e-01 -1.085019631e-01 5.42 -1.015173620e-01 -1.015173620e-01 5.44 -9.485126438e-02 -9.485126438e-02 5.46 -8.854324487e-02 -8.854324487e-02 5.48 -8.252415992e-02 -8.252415992e-02 5.50 -7.678940032e-02 -7.678940032e-02 5.52 -7.133385678e-02 -7.133385678e-02 5.54 -6.615196250e-02 -6.615196250e-02 5.56 -6.123773462e-02 -6.123773462e-02 5.58 -5.658481295e-02 -5.658481295e-02 5.60 -5.218649641e-02 -5.218649641e-02 5.62 -4.803577769e-02 -4.803577769e-02 5.64 -4.412537639e-02 -4.412537639e-02 5.66 -4.044777125e-02 -4.044777125e-02 5.68 -3.699523154e-02 -3.699523154e-02 5.70 -3.387022370e-02 -3.387022370e-02 5.72 -3.101820779e-02 -3.101820779e-02 5.74 -2.833851658e-02 -2.833851658e-02 5.76 -2.582667326e-02 -2.582667326e-02 5.78 -2.347773509e-02 -2.347773509e-02 5.80 -2.128635381e-02 -2.128635381e-02 5.82 -1.924683622e-02 -1.924683622e-02 5.84 -1.735320392e-02 -1.735320392e-02 5.86 -1.559925187e-02 -1.559925187e-02 5.88 -1.397860497e-02 -1.397860497e-02 5.90 -1.248477225e-02 -1.248477225e-02 5.92 -1.111119821e-02 -1.111119821e-02 5.94 -9.851310993e-03 -9.851310993e-03 5.96 -8.698566959e-03 -8.698566959e-03 5.98 -7.646491576e-03 -7.646491576e-03 6.00 -6.688716366e-03 -6.688716366e-03