# 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 = ClF3 # 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 2.799403630e+02 nan nan 1.08 nan nan nan 1.10 2.445064695e+02 nan nan 1.12 2.287327326e+02 nan nan 1.14 2.141049318e+02 nan nan 1.16 2.005343180e+02 nan nan 1.18 1.879338786e+02 nan nan 1.20 1.762327889e+02 2.443983266e+02 nan 1.22 1.653563729e+02 2.299006034e+02 nan 1.24 1.552408180e+02 2.163845418e+02 2.405796329e+02 1.26 1.458194118e+02 2.037711224e+02 2.267465794e+02 1.28 1.370374673e+02 1.919831601e+02 2.138181215e+02 1.30 1.288447106e+02 1.809649597e+02 2.017297217e+02 1.32 1.211863772e+02 1.706567248e+02 1.904150653e+02 1.34 1.140221790e+02 1.609995330e+02 1.798165142e+02 1.36 1.073095953e+02 1.519468858e+02 1.698815475e+02 1.38 1.010143660e+02 1.434570284e+02 1.605605831e+02 1.40 9.510910506e+01 1.354906348e+02 1.518058291e+02 1.42 8.956646605e+01 1.280108890e+02 1.435805969e+02 1.44 8.436046451e+01 1.209823889e+02 1.358460023e+02 1.46 7.946868149e+01 1.143790329e+02 1.285633681e+02 1.48 7.487383034e+01 1.081703525e+02 1.217035807e+02 1.50 7.055883541e+01 1.023307974e+02 1.152400532e+02 1.52 6.650402208e+01 9.683214204e+01 1.091446345e+02 1.54 6.269204817e+01 9.164601488e+01 1.033908674e+02 1.56 5.911203025e+01 8.675677692e+01 9.795750985e+01 1.58 5.574880072e+01 8.214256423e+01 9.282631824e+01 1.60 5.258741960e+01 7.778331290e+01 8.798057260e+01 1.62 4.961268598e+01 7.366279599e+01 8.340280391e+01 1.64 4.681174331e+01 6.976591793e+01 7.907456099e+01 1.66 4.417270149e+01 6.607615953e+01 7.498393331e+01 1.68 4.168583992e+01 6.258367537e+01 7.111594114e+01 1.70 3.934051759e+01 5.927987544e+01 6.745953345e+01 1.72 3.712694082e+01 5.615431864e+01 6.400306064e+01 1.74 3.503457992e+01 5.319698248e+01 6.073395033e+01 1.76 3.305678738e+01 5.039851902e+01 5.763700129e+01 1.78 3.118734545e+01 4.774988369e+01 5.470726181e+01 1.80 2.941979685e+01 4.524537570e+01 5.193506832e+01 1.82 2.774901102e+01 4.287565181e+01 4.930998672e+01 1.84 2.616965938e+01 4.063393530e+01 4.682292514e+01 1.86 2.467686863e+01 3.851137785e+01 4.446602847e+01 1.88 2.326548144e+01 3.650537343e+01 4.223131731e+01 1.90 2.193049095e+01 3.460899002e+01 4.011087563e+01 1.92 2.066945390e+01 3.281557061e+01 3.809543528e+01 1.94 1.947834682e+01 3.111883216e+01 3.618287815e+01 1.96 1.835216478e+01 2.951277408e+01 3.436673155e+01 1.98 1.728734158e+01 2.799161888e+01 3.264102626e+01 2.00 1.627981820e+01 2.654978681e+01 3.100025698e+01 2.02 1.532667892e+01 2.518065996e+01 2.943820780e+01 2.04 1.442496978e+01 2.388041511e+01 2.795158895e+01 2.06 1.357151115e+01 2.264457962e+01 2.653621614e+01 2.08 1.276296102e+01 2.146846517e+01 2.518792675e+01 2.10 1.199706768e+01 2.034744868e+01 2.390215056e+01 2.12 1.127175823e+01 1.927691434e+01 2.267578754e+01 2.14 1.058439964e+01 1.825422521e+01 2.150748703e+01 2.16 9.933626881e+00 1.727740155e+01 2.039460155e+01 2.18 9.317797502e+00 1.634406458e+01 1.933457608e+01 2.20 8.734956866e+00 1.545194874e+01 1.832501485e+01 2.22 8.183322154e+00 1.459919153e+01 1.736370037e+01 2.24 7.662044840e+00 1.378426532e+01 1.644853405e+01 2.26 7.169548068e+00 1.300590786e+01 1.557748967e+01 2.28 6.704295769e+00 1.226305521e+01 1.474782016e+01 2.30 6.264788419e+00 1.155477995e+01 1.395776199e+01 2.32 5.849566390e+00 1.088023688e+01 1.320637136e+01 2.34 5.456421033e+00 1.023735065e+01 1.249141791e+01 2.36 5.083764830e+00 9.626682786e+00 1.181115723e+01 2.38 4.731996001e+00 9.047718584e+00 1.116331044e+01 2.40 4.399728178e+00 8.498963109e+00 1.054473300e+01 2.42 4.085710413e+00 7.979772003e+00 9.956129650e+00 2.44 3.788821025e+00 7.489119132e+00 9.395717275e+00 2.46 3.508058615e+00 7.025388442e+00 8.861752092e+00 2.48 3.242530703e+00 6.588470666e+00 8.352757244e+00 2.50 2.991440644e+00 6.177009027e+00 7.867750870e+00 2.52 2.754073526e+00 5.788792300e+00 7.405589130e+00 2.54 2.529781805e+00 5.423848976e+00 6.965266784e+00 2.56 2.317971362e+00 5.080809388e+00 6.545897931e+00 2.58 2.117769225e+00 4.758336215e+00 6.146695724e+00 2.60 1.929028675e+00 4.455127038e+00 5.766951995e+00 2.62 1.751267371e+00 4.169677634e+00 5.406017578e+00 2.64 1.583972938e+00 3.901050007e+00 5.063284084e+00 2.66 1.426644242e+00 3.648077929e+00 4.738167655e+00 2.68 1.278787352e+00 3.409616809e+00 4.430095118e+00 2.70 1.139685685e+00 3.184577931e+00 4.137808817e+00 2.72 1.009033349e+00 2.971932019e+00 3.861366685e+00 2.74 8.864806737e-01 2.770712590e+00 3.600435259e+00 2.76 7.707556421e-01 2.580018928e+00 3.354345004e+00 2.78 6.621848901e-01 2.399018464e+00 3.122419232e+00 2.80 5.605184400e-01 2.226948393e+00 2.903973246e+00 2.82 4.652537114e-01 2.063116383e+00 2.697917102e+00 2.84 3.759210848e-01 1.906900252e+00 2.503497026e+00 2.86 2.920838414e-01 1.757604261e+00 2.320722452e+00 2.88 2.133379075e-01 1.614892682e+00 2.148839051e+00 2.90 1.393113600e-01 1.478375250e+00 1.987113041e+00 2.92 6.966365947e-02 1.347674854e+00 1.834834213e+00 2.94 4.084592685e-03 1.222470306e+00 1.691318989e+00 2.96 -5.770707841e-02 1.102490219e+00 1.555913362e+00 2.98 -1.159652455e-01 9.875065690e-01 1.427995597e+00 3.00 -1.709183286e-01 8.773281614e-01 1.306978606e+00 3.02 -2.229562188e-01 7.716298685e-01 1.191942168e+00 3.04 -2.720782783e-01 6.704391120e-01 1.082742876e+00 3.06 -3.184003614e-01 5.736814798e-01 9.790057002e-01 3.08 -3.620810556e-01 4.812431291e-01 8.802766221e-01 3.10 -4.032626810e-01 3.930206222e-01 7.861451396e-01 3.12 -4.420736236e-01 3.089167800e-01 6.962433556e-01 3.14 -4.786304659e-01 2.287736290e-01 6.102446471e-01 3.16 -5.130398685e-01 1.518105873e-01 5.278619438e-01 3.18 -5.454001713e-01 7.882302876e-02 4.488456533e-01 3.20 -5.758027036e-01 9.744438543e-03 3.729812719e-01 3.22 -6.045857145e-01 -5.556715232e-02 3.000867210e-01 3.24 -6.318469277e-01 -1.172523679e-01 2.300094568e-01 3.26 -6.572649163e-01 -1.754515504e-01 1.626234057e-01 3.28 -6.809352840e-01 -2.303054232e-01 9.782578193e-02 3.30 -7.030704400e-01 -2.826380322e-01 3.528356421e-02 3.32 -7.236224654e-01 -3.319029906e-01 -2.481437638e-02 3.34 -7.426311304e-01 -3.780720787e-01 -8.245553585e-02 3.36 -7.601695646e-01 -4.213247911e-01 -1.376972995e-01 3.38 -7.763028395e-01 -4.618331646e-01 -1.905861280e-01 3.40 -7.910886026e-01 -4.997618549e-01 -2.411605865e-01 3.42 -8.045777269e-01 -5.352680742e-01 -2.894540602e-01 3.44 -8.168149801e-01 -5.685014131e-01 -3.354971156e-01 3.46 -8.278397168e-01 -5.996035780e-01 -3.793194855e-01 3.48 -8.376865926e-01 -6.287080770e-01 -4.212591603e-01 3.50 -8.466296335e-01 -6.559398914e-01 -4.612109567e-01 3.52 -8.545541956e-01 -6.814151694e-01 -4.989327141e-01 3.54 -8.613001533e-01 -7.052409765e-01 -5.344828966e-01 3.56 -8.669071125e-01 -7.275151312e-01 -5.679206983e-01 3.58 -8.714107837e-01 -7.483261512e-01 -5.993064399e-01 3.60 -8.748439300e-01 -7.677533253e-01 -6.287017654e-01 3.62 -8.772372391e-01 -7.858669209e-01 -6.561696777e-01 3.64 -8.786200997e-01 -8.027285270e-01 -6.821490780e-01 3.66 -8.790212729e-01 -8.183915273e-01 -7.066471296e-01 3.68 -8.784694495e-01 -8.329074418e-01 -7.292528939e-01 3.70 -8.769936927e-01 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