# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PbTa2Ti # 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 2024-04-11 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 4.347745027e+02 4.347745027e+02 1.30 4.053696881e+02 4.053696881e+02 1.32 3.780689441e+02 3.780689441e+02 1.34 3.527074815e+02 3.527074815e+02 1.36 3.291296847e+02 3.291296847e+02 1.38 3.071906475e+02 3.071906475e+02 1.40 2.867579825e+02 2.867579825e+02 1.42 2.677123471e+02 2.677123471e+02 1.44 2.499465307e+02 2.499465307e+02 1.46 2.333639851e+02 2.333639851e+02 1.48 2.178775948e+02 2.178775948e+02 1.50 2.034087846e+02 2.034087846e+02 1.52 1.898865979e+02 1.898865979e+02 1.54 1.772463943e+02 1.772463943e+02 1.56 1.654283294e+02 1.654283294e+02 1.58 1.543761802e+02 1.543761802e+02 1.60 1.440369071e+02 1.440369071e+02 1.62 1.343608477e+02 1.343608477e+02 1.64 1.253020924e+02 1.253020924e+02 1.66 1.168186506e+02 1.168186506e+02 1.68 1.088722227e+02 1.088722227e+02 1.70 1.014276592e+02 1.014276592e+02 1.72 9.445230575e+01 9.445230575e+01 1.74 8.791546437e+01 8.791546437e+01 1.76 8.178808173e+01 8.178808173e+01 1.78 7.604263345e+01 7.604263345e+01 1.80 7.065312805e+01 7.065312805e+01 1.82 6.559517018e+01 6.559517018e+01 1.84 6.084603383e+01 6.084603383e+01 1.86 5.638470103e+01 5.638470103e+01 1.88 5.219187777e+01 5.219187777e+01 1.90 4.825126847e+01 4.825126847e+01 1.92 4.455409229e+01 4.455409229e+01 1.94 4.108654297e+01 4.108654297e+01 1.96 3.783585173e+01 3.783585173e+01 1.98 3.479568445e+01 3.479568445e+01 2.00 3.195600092e+01 3.195600092e+01 2.02 2.930581713e+01 2.930581713e+01 2.04 2.683447866e+01 2.683447866e+01 2.06 2.453146850e+01 2.453146850e+01 2.08 2.238637085e+01 2.238637085e+01 2.10 2.038896811e+01 2.038896811e+01 2.12 1.852939857e+01 1.852939857e+01 2.14 1.679830538e+01 1.679830538e+01 2.16 1.518693614e+01 1.518693614e+01 2.18 1.368718467e+01 1.368718467e+01 2.20 1.229157919e+01 1.229157919e+01 2.22 1.099323635e+01 1.099323635e+01 2.24 9.785787040e+00 9.785787040e+00 2.26 8.663286329e+00 8.663286329e+00 2.28 7.620116893e+00 7.620116893e+00 2.30 6.650910855e+00 6.650910855e+00 2.32 5.750496138e+00 5.750496138e+00 2.34 4.913892178e+00 4.913892178e+00 2.36 4.136336987e+00 4.136336987e+00 2.38 3.413338845e+00 3.413338845e+00 2.40 2.740729622e+00 2.740729622e+00 2.42 2.114705070e+00 2.114705070e+00 2.44 1.531841060e+00 1.531841060e+00 2.46 9.890863289e-01 9.890863289e-01 2.48 4.837334996e-01 4.837334996e-01 2.50 1.337669236e-02 1.337669236e-02 2.52 -4.241360034e-01 -4.241360034e-01 2.54 -8.307481445e-01 -8.307481445e-01 2.56 -1.208234325e+00 -1.208234325e+00 2.58 -1.558231881e+00 -1.558231881e+00 2.60 -1.882265353e+00 -1.882265353e+00 2.62 -2.181711946e+00 -2.181711946e+00 2.64 -2.457787261e+00 -2.457787261e+00 2.66 -2.711913689e+00 -2.711913689e+00 2.68 -2.945446792e+00 -2.945446792e+00 2.70 -3.159653933e+00 -3.159653933e+00 2.72 -3.355719874e+00 -3.355719874e+00 2.74 -3.534750211e+00 -3.534750211e+00 2.76 -3.697773793e+00 -3.697773793e+00 2.78 -3.845745252e+00 -3.845745252e+00 2.80 -3.979474083e+00 -3.979474083e+00 2.82 -4.099434914e+00 -4.099434914e+00 2.84 -4.206040646e+00 -4.206040646e+00 2.86 -4.299718935e+00 -4.299718935e+00 2.88 -4.380908962e+00 -4.380908962e+00 2.90 -4.450060232e+00 -4.450060232e+00 2.92 -4.507661927e+00 -4.507661927e+00 2.94 -4.554193773e+00 -4.554193773e+00 2.96 -4.590097490e+00 -4.590097490e+00 2.98 -4.615832691e+00 -4.615832691e+00 3.00 -4.631873490e+00 -4.631873490e+00 3.02 -4.638703117e+00 -4.638703117e+00 3.04 -4.636806065e+00 -4.636806065e+00 3.06 -4.626660775e+00 -4.626660775e+00 3.08 -4.608728335e+00 -4.608728335e+00 3.10 -4.583437062e+00 -4.583437062e+00 3.12 -4.551131950e+00 -4.551131950e+00 3.14 -4.512135201e+00 -4.512135201e+00 3.16 -4.466774876e+00 -4.466774876e+00 3.18 -4.415399778e+00 -4.415399778e+00 3.20 -4.358390502e+00 -4.358390502e+00 3.22 -4.296169614e+00 -4.296169614e+00 3.24 -4.229208050e+00 -4.229208050e+00 3.26 -4.158026430e+00 -4.158026430e+00 3.28 -4.083190577e+00 -4.083190577e+00 3.30 -4.005301080e+00 -4.005301080e+00 3.32 -3.924977359e+00 -3.924977359e+00 3.34 -3.842837409e+00 -3.842837409e+00 3.36 -3.759475135e+00 -3.759475135e+00 3.38 -3.675437724e+00 -3.675437724e+00 3.40 -3.591205560e+00 -3.591205560e+00 3.42 -3.507177418e+00 -3.507177418e+00 3.44 -3.423661127e+00 -3.423661127e+00 3.46 -3.340871928e+00 -3.340871928e+00 3.48 -3.258936632e+00 -3.258936632e+00 3.50 -3.177902824e+00 -3.177902824e+00 3.52 -3.097751324e+00 -3.097751324e+00 3.54 -3.018410143e+00 -3.018410143e+00 3.56 -2.939797391e+00 -2.939797391e+00 3.58 -2.861785406e+00 -2.861785406e+00 3.60 -2.784164036e+00 -2.784164036e+00 3.62 -2.706726238e+00 -2.706726238e+00 3.64 -2.629279150e+00 -2.629279150e+00 3.66 -2.551654444e+00 -2.551654444e+00 3.68 -2.473715979e+00 -2.473715979e+00 3.70 -2.395344314e+00 -2.395344314e+00 3.72 -2.316460112e+00 -2.316460112e+00 3.74 -2.237051509e+00 -2.237051509e+00 3.76 -2.157180604e+00 -2.157180604e+00 3.78 -2.076986149e+00 -2.076986149e+00 3.80 -1.996681721e+00 -1.996681721e+00 3.82 -1.916548913e+00 -1.916548913e+00 3.84 -1.836925576e+00 -1.836925576e+00 3.86 -1.758189770e+00 -1.758189770e+00 3.88 -1.680740638e+00 -1.680740638e+00 3.90 -1.604977853e+00 -1.604977853e+00 3.92 -1.531281078e+00 -1.531281078e+00 3.94 -1.459993759e+00 -1.459993759e+00 3.96 -1.391406136e+00 -1.391406136e+00 3.98 -1.325747415e+00 -1.325747415e+00 4.00 -1.263180426e+00 -1.263180426e+00 4.02 -1.203801411e+00 -1.203801411e+00 4.04 -1.147643748e+00 -1.147643748e+00 4.06 -1.094684633e+00 -1.094684633e+00 4.08 -1.044853671e+00 -1.044853671e+00 4.10 -9.980409055e-01 -9.980409055e-01 4.12 -9.541124064e-01 -9.541124064e-01 4.14 -9.129096390e-01 -9.129096390e-01 4.16 -8.742640748e-01 -8.742640748e-01 4.18 -8.380020705e-01 -8.380020705e-01 4.20 -8.039502161e-01 -8.039502161e-01 4.22 -7.719394242e-01 -7.719394242e-01 4.24 -7.418078829e-01 -7.418078829e-01 4.26 -7.134030352e-01 -7.134030352e-01 4.28 -6.865827581e-01 -6.865827581e-01 4.30 -6.612159115e-01 -6.612159115e-01 4.32 -6.371824089e-01 -6.371824089e-01 4.34 -6.143729426e-01 -6.143729426e-01 4.36 -5.926884721e-01 -5.926884721e-01 4.38 -5.720395616e-01 -5.720395616e-01 4.40 -5.523456340e-01 -5.523456340e-01 4.42 -5.335341915e-01 -5.335341915e-01 4.44 -5.155400376e-01 -5.155400376e-01 4.46 -4.983045257e-01 -4.983045257e-01 4.48 -4.817748494e-01 -4.817748494e-01 4.50 -4.659033850e-01 -4.659033850e-01 4.52 -4.506470882e-01 -4.506470882e-01 4.54 -4.359669491e-01 -4.359669491e-01 4.56 -4.218275021e-01 -4.218275021e-01 4.58 -4.081963892e-01 -4.081963892e-01 4.60 -3.950439744e-01 -3.950439744e-01 4.62 -3.823430043e-01 -3.823430043e-01 4.64 -3.700683133e-01 -3.700683133e-01 4.66 -3.581965709e-01 -3.581965709e-01 4.68 -3.467060672e-01 -3.467060672e-01 4.70 -3.355765374e-01 -3.355765374e-01 4.72 -3.247890229e-01 -3.247890229e-01 4.74 -3.143257687e-01 -3.143257687e-01 4.76 -3.041701575e-01 -3.041701575e-01 4.78 -2.943066789e-01 -2.943066789e-01 4.80 -2.847201118e-01 -2.847201118e-01 4.82 -2.753989800e-01 -2.753989800e-01 4.84 -2.663302672e-01 -2.663302672e-01 4.86 -2.575032294e-01 -2.575032294e-01 4.88 -2.489085079e-01 -2.489085079e-01 4.90 -2.405382152e-01 -2.405382152e-01 4.92 -2.323859960e-01 -2.323859960e-01 4.94 -2.244470442e-01 -2.244470442e-01 4.96 -2.167180549e-01 -2.167180549e-01 4.98 -2.091970977e-01 -2.091970977e-01 5.00 -2.018834045e-01 -2.018834045e-01 5.02 -1.947770771e-01 -1.947770771e-01 5.04 -1.878787318e-01 -1.878787318e-01 5.06 -1.811891113e-01 -1.811891113e-01 5.08 -1.747085850e-01 -1.747085850e-01 5.10 -1.684366119e-01 -1.684366119e-01 5.12 -1.623724806e-01 -1.623724806e-01 5.14 -1.565144656e-01 -1.565144656e-01 5.16 -1.508596866e-01 -1.508596866e-01 5.18 -1.454041679e-01 -1.454041679e-01 5.20 -1.401429737e-01 -1.401429737e-01 5.22 -1.350703888e-01 -1.350703888e-01 5.24 -1.301801119e-01 -1.301801119e-01 5.26 -1.254654207e-01 -1.254654207e-01 5.28 -1.209192469e-01 -1.209192469e-01 5.30 -1.165344910e-01 -1.165344910e-01 5.32 -1.123039872e-01 -1.123039872e-01 5.34 -1.082205022e-01 -1.082205022e-01 5.36 -1.042767396e-01 -1.042767396e-01 5.38 -1.004653334e-01 -1.004653334e-01 5.40 -9.677884075e-02 -9.677884075e-02 5.42 -9.320974472e-02 -9.320974472e-02 5.44 -8.975047294e-02 -8.975047294e-02 5.46 -8.639343594e-02 -8.639343594e-02 5.48 -8.313108633e-02 -8.313108633e-02 5.50 -7.995599749e-02 -7.995599749e-02 5.52 -7.686095944e-02 -7.686095944e-02 5.54 -7.383908861e-02 -7.383908861e-02 5.56 -7.088394758e-02 -7.088394758e-02 5.58 -6.798967058e-02 -6.798967058e-02 5.60 -6.515109007e-02 -6.515109007e-02 5.62 -6.236385855e-02 -6.236385855e-02 5.64 -5.962455934e-02 -5.962455934e-02 5.66 -5.693079850e-02 -5.693079850e-02 5.68 -5.428126957e-02 -5.428126957e-02 5.70 -5.167578302e-02 -5.167578302e-02 5.72 -4.911525049e-02 -4.911525049e-02 5.74 -4.660161898e-02 -4.660161898e-02 5.76 -4.413775475e-02 -4.413775475e-02 5.78 -4.172727565e-02 -4.172727565e-02 5.80 -3.937434050e-02 -3.937434050e-02 5.82 -3.708340840e-02 -3.708340840e-02 5.84 -3.485898504e-02 -3.485898504e-02 5.86 -3.270537616e-02 -3.270537616e-02 5.88 -3.062647021e-02 -3.062647021e-02 5.90 -2.862555987e-02 -2.862555987e-02 5.92 -2.670522085e-02 -2.670522085e-02 5.94 -2.486725179e-02 -2.486725179e-02 5.96 -2.311267269e-02 -2.311267269e-02 5.98 -2.144177380e-02 -2.144177380e-02 6.00 -1.985420217e-02 -1.985420217e-02