# 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 = BrCs2Na # 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 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 3.651125807e+05 3.651125807e+05 1.40 3.045399205e+05 3.045399205e+05 1.42 2.546564044e+05 2.546564044e+05 1.44 2.134649387e+05 2.134649387e+05 1.46 1.793618784e+05 1.793618784e+05 1.48 1.510553746e+05 1.510553746e+05 1.50 1.275018981e+05 1.275018981e+05 1.52 1.078563442e+05 1.078563442e+05 1.54 9.143179911e+04 9.143179911e+04 1.56 7.766887676e+04 7.766887676e+04 1.58 6.611056357e+04 6.611056357e+04 1.60 5.638264089e+04 5.638264089e+04 1.62 4.817807540e+04 4.817807540e+04 1.64 4.124399281e+04 4.124399281e+04 1.66 3.537193009e+04 3.537193009e+04 1.68 3.038954180e+04 3.038954180e+04 1.70 2.615394040e+04 2.615394040e+04 1.72 2.254644074e+04 2.254644074e+04 1.74 1.946838808e+04 1.946838808e+04 1.76 1.683742015e+04 1.683742015e+04 1.78 1.458466878e+04 1.458466878e+04 1.80 1.265251965e+04 1.265251965e+04 1.82 1.099262404e+04 1.099262404e+04 1.84 9.564303868e+03 9.564303868e+03 1.86 8.333273138e+03 8.333273138e+03 1.88 7.270650279e+03 7.270650279e+03 1.90 6.352038657e+03 6.352038657e+03 1.92 5.556748526e+03 5.556748526e+03 1.94 4.867229226e+03 4.867229226e+03 1.96 4.268547263e+03 4.268547263e+03 1.98 3.748029977e+03 3.748029977e+03 2.00 3.294866517e+03 3.294866517e+03 2.02 2.899815849e+03 2.899815849e+03 2.04 2.554980904e+03 2.554980904e+03 2.06 2.253592553e+03 2.253592553e+03 2.08 1.989839511e+03 1.989839511e+03 2.10 1.758755515e+03 1.758755515e+03 2.12 1.556053018e+03 1.556053018e+03 2.14 1.378040007e+03 1.378040007e+03 2.16 1.221529858e+03 1.221529858e+03 2.18 1.083771036e+03 1.083771036e+03 2.20 9.623777390e+02 9.623777390e+02 2.22 8.552876790e+02 8.552876790e+02 2.24 7.607279753e+02 7.607279753e+02 2.26 6.771475214e+02 6.771475214e+02 2.28 6.031980654e+02 6.031980654e+02 2.30 5.377061558e+02 5.377061558e+02 2.32 4.796497056e+02 4.796497056e+02 2.34 4.281369461e+02 4.281369461e+02 2.36 3.823864604e+02 3.823864604e+02 2.38 3.417136354e+02 3.417136354e+02 2.40 3.055315733e+02 3.055315733e+02 2.42 2.733171502e+02 2.733171502e+02 2.44 2.446116831e+02 2.446116831e+02 2.46 2.190130895e+02 2.190130895e+02 2.48 1.961675798e+02 1.961675798e+02 2.50 1.757637088e+02 1.757637088e+02 2.52 1.575276990e+02 1.575276990e+02 2.54 1.412175392e+02 1.412175392e+02 2.56 1.266200916e+02 1.266200916e+02 2.58 1.135455439e+02 1.135455439e+02 2.60 1.018274456e+02 1.018274456e+02 2.62 9.132016277e+01 9.132016277e+01 2.64 8.189311205e+01 8.189311205e+01 2.66 7.343049154e+01 7.343049154e+01 2.68 6.582958292e+01 6.582958292e+01 2.70 5.899924215e+01 5.899924215e+01 2.72 5.285838110e+01 5.285838110e+01 2.74 4.733494766e+01 4.733494766e+01 2.76 4.236514043e+01 4.236514043e+01 2.78 3.789152736e+01 3.789152736e+01 2.80 3.386281522e+01 3.386281522e+01 2.82 3.023378236e+01 3.023378236e+01 2.84 2.696418303e+01 2.696418303e+01 2.86 2.401598759e+01 2.401598759e+01 2.88 2.135799807e+01 2.135799807e+01 2.90 1.896227426e+01 1.896227426e+01 2.92 1.680280387e+01 1.680280387e+01 2.94 1.485627540e+01 1.485627540e+01 2.96 1.310181540e+01 1.310181540e+01 2.98 1.152060266e+01 1.152060266e+01 3.00 1.009576544e+01 1.009576544e+01 3.02 8.812193889e+00 8.812193889e+00 3.04 7.656246085e+00 7.656246085e+00 3.06 6.615643118e+00 6.615643118e+00 3.08 5.679321594e+00 5.679321594e+00 3.10 4.837306233e+00 4.837306233e+00 3.12 4.080596765e+00 4.080596765e+00 3.14 3.400792914e+00 3.400792914e+00 3.16 2.790861912e+00 2.790861912e+00 3.18 2.244174814e+00 2.244174814e+00 3.20 1.754719734e+00 1.754719734e+00 3.22 1.317061999e+00 1.317061999e+00 3.24 9.262873489e-01 9.262873489e-01 3.26 5.770334879e-01 5.770334879e-01 3.28 2.661112598e-01 2.661112598e-01 3.30 -9.909351525e-03 -9.909351525e-03 3.32 -2.543946609e-01 -2.543946609e-01 3.34 -4.704904532e-01 -4.704904532e-01 3.36 -6.607548502e-01 -6.607548502e-01 3.38 -8.276641576e-01 -8.276641576e-01 3.40 -9.735134422e-01 -9.735134422e-01 3.42 -1.100358931e+00 -1.100358931e+00 3.44 -1.210065050e+00 -1.210065050e+00 3.46 -1.304323104e+00 -1.304323104e+00 3.48 -1.384667397e+00 -1.384667397e+00 3.50 -1.452489784e+00 -1.452489784e+00 3.52 -1.509052782e+00 -1.509052782e+00 3.54 -1.555501412e+00 -1.555501412e+00 3.56 -1.592873887e+00 -1.592873887e+00 3.58 -1.622111280e+00 -1.622111280e+00 3.60 -1.644066263e+00 -1.644066263e+00 3.62 -1.659511032e+00 -1.659511032e+00 3.64 -1.669144497e+00 -1.669144497e+00 3.66 -1.673598817e+00 -1.673598817e+00 3.68 -1.673507425e+00 -1.673507425e+00 3.70 -1.669328824e+00 -1.669328824e+00 3.72 -1.661510866e+00 -1.661510866e+00 3.74 -1.650475222e+00 -1.650475222e+00 3.76 -1.636601625e+00 -1.636601625e+00 3.78 -1.620231728e+00 -1.620231728e+00 3.80 -1.601672648e+00 -1.601672648e+00 3.82 -1.581198136e+00 -1.581198136e+00 3.84 -1.559112802e+00 -1.559112802e+00 3.86 -1.535575861e+00 -1.535575861e+00 3.88 -1.510960772e+00 -1.510960772e+00 3.90 -1.485287955e+00 -1.485287955e+00 3.92 -1.458669850e+00 -1.458669850e+00 3.94 -1.431252406e+00 -1.431252406e+00 3.96 -1.403182682e+00 -1.403182682e+00 3.98 -1.374615191e+00 -1.374615191e+00 4.00 -1.345598624e+00 -1.345598624e+00 4.02 -1.316230500e+00 -1.316230500e+00 4.04 -1.286608627e+00 -1.286608627e+00 4.06 -1.256807589e+00 -1.256807589e+00 4.08 -1.226889440e+00 -1.226889440e+00 4.10 -1.196918349e+00 -1.196918349e+00 4.12 -1.166952296e+00 -1.166952296e+00 4.14 -1.137043764e+00 -1.137043764e+00 4.16 -1.107240356e+00 -1.107240356e+00 4.18 -1.077585328e+00 -1.077585328e+00 4.20 -1.048118055e+00 -1.048118055e+00 4.22 -1.018954000e+00 -1.018954000e+00 4.24 -9.900538579e-01 -9.900538579e-01 4.26 -9.614205254e-01 -9.614205254e-01 4.28 -9.330847966e-01 -9.330847966e-01 4.30 -9.050745934e-01 -9.050745934e-01 4.32 -8.774152120e-01 -8.774152120e-01 4.34 -8.501295382e-01 -8.501295382e-01 4.36 -8.232382341e-01 -8.232382341e-01 4.38 -7.967599002e-01 -7.967599002e-01 4.40 -7.707112168e-01 -7.707112168e-01 4.42 -7.451070673e-01 -7.451070673e-01 4.44 -7.199606458e-01 -7.199606458e-01 4.46 -6.952835535e-01 -6.952835535e-01 4.48 -6.712099071e-01 -6.712099071e-01 4.50 -6.477590225e-01 -6.477590225e-01 4.52 -6.247702610e-01 -6.247702610e-01 4.54 -6.022531036e-01 -6.022531036e-01 4.56 -5.802153435e-01 -5.802153435e-01 4.58 -5.586636720e-01 -5.586636720e-01 4.60 -5.376032332e-01 -5.376032332e-01 4.62 -5.170378828e-01 -5.170378828e-01 4.64 -4.969702710e-01 -4.969702710e-01 4.66 -4.774018232e-01 -4.774018232e-01 4.68 -4.583323259e-01 -4.583323259e-01 4.70 -4.397621908e-01 -4.397621908e-01 4.72 -4.216900176e-01 -4.216900176e-01 4.74 -4.041135912e-01 -4.041135912e-01 4.76 -3.870281192e-01 -3.870281192e-01 4.78 -3.704291429e-01 -3.704291429e-01 4.80 -3.543157422e-01 -3.543157422e-01 4.82 -3.386830962e-01 -3.386830962e-01 4.84 -3.235259230e-01 -3.235259230e-01 4.86 -3.088385381e-01 -3.088385381e-01 4.88 -2.946149085e-01 -2.946149085e-01 4.90 -2.808487026e-01 -2.808487026e-01 4.92 -2.675333353e-01 -2.675333353e-01 4.94 -2.546620080e-01 -2.546620080e-01 4.96 -2.422277435e-01 -2.422277435e-01 4.98 -2.302234167e-01 -2.302234167e-01 5.00 -2.186417796e-01 -2.186417796e-01 5.02 -2.074754827e-01 -2.074754827e-01 5.04 -1.967170915e-01 -1.967170915e-01 5.06 -1.863590993e-01 -1.863590993e-01 5.08 -1.763951424e-01 -1.763951424e-01 5.10 -1.668325299e-01 -1.668325299e-01 5.12 -1.576449478e-01 -1.576449478e-01 5.14 -1.488249261e-01 -1.488249261e-01 5.16 -1.403649195e-01 -1.403649195e-01 5.18 -1.322573073e-01 -1.322573073e-01 5.20 -1.244943931e-01 -1.244943931e-01 5.22 -1.170684032e-01 -1.170684032e-01 5.24 -1.099714864e-01 -1.099714864e-01 5.26 -1.031957122e-01 -1.031957122e-01 5.28 -9.673307144e-02 -9.673307144e-02 5.30 -9.057547653e-02 -9.057547653e-02 5.32 -8.471476368e-02 -8.471476368e-02 5.34 -7.914269591e-02 -7.914269591e-02 5.36 -7.385096774e-02 -7.385096774e-02 5.38 -6.883121123e-02 -6.883121123e-02 5.40 -6.407500360e-02 -6.407500360e-02 5.42 -5.959054083e-02 -5.959054083e-02 5.44 -5.535542670e-02 -5.535542670e-02 5.46 -5.135441898e-02 -5.135441898e-02 5.48 -4.757959473e-02 -4.757959473e-02 5.50 -4.402295234e-02 -4.402295234e-02 5.52 -4.067643570e-02 -4.067643570e-02 5.54 -3.753206629e-02 -3.753206629e-02 5.56 -3.458167990e-02 -3.458167990e-02 5.58 -3.181714162e-02 -3.181714162e-02 5.60 -2.923041939e-02 -2.923041939e-02 5.62 -2.681354371e-02 -2.681354371e-02 5.64 -2.455862915e-02 -2.455862915e-02 5.66 -2.245789479e-02 -2.245789479e-02 5.68 -2.050368361e-02 -2.050368361e-02 5.70 -1.868848051e-02 -1.868848051e-02 5.72 -1.700492913e-02 -1.700492913e-02 5.74 -1.544584713e-02 -1.544584713e-02 5.76 -1.400424004e-02 -1.400424004e-02 5.78 -1.267331364e-02 -1.267331364e-02 5.80 -1.144648473e-02 -1.144648473e-02 5.82 -1.031739036e-02 -1.031739036e-02 5.84 -9.279895590e-03 -9.279895590e-03 5.86 -8.328099609e-03 -8.328099609e-03 5.88 -7.456340487e-03 -7.456340487e-03 5.90 -6.659198408e-03 -6.659198408e-03 5.92 -5.931497553e-03 -5.931497553e-03 5.94 -5.268306664e-03 -5.268306664e-03 5.96 -4.664938368e-03 -4.664938368e-03 5.98 -4.116947343e-03 -4.116947343e-03 6.00 -3.620127420e-03 -3.620127420e-03