# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaZr # 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 5.033265394e+02 5.033265394e+02 nan nan 0.80 nan nan nan nan 4.759228407e+02 4.759228407e+02 nan nan 0.82 nan nan nan nan 4.499211680e+02 4.499211680e+02 nan nan 0.84 nan nan nan nan 4.252521756e+02 4.252521756e+02 nan nan 0.86 nan nan nan nan 4.018498843e+02 4.018498843e+02 nan nan 0.88 nan nan nan nan 3.796515188e+02 3.796515188e+02 nan nan 0.90 6.524164452e+02 6.524164452e+02 nan nan 3.585973537e+02 3.585973537e+02 nan nan 0.92 6.164506376e+02 6.164506376e+02 nan nan 3.386305661e+02 3.386305661e+02 nan nan 0.94 5.823403853e+02 5.823403853e+02 nan nan 3.196970960e+02 3.196970960e+02 nan nan 0.96 5.499940406e+02 5.499940406e+02 nan nan 3.017455130e+02 3.017455130e+02 nan nan 0.98 5.193243321e+02 5.193243321e+02 7.052506182e+02 7.052506182e+02 2.847268897e+02 2.847268897e+02 nan nan 1.00 4.902481607e+02 4.902481607e+02 6.681590298e+02 6.681590298e+02 2.685946811e+02 2.685946811e+02 6.833204720e+02 6.833204720e+02 1.02 4.626864067e+02 4.626864067e+02 6.328884214e+02 6.328884214e+02 2.533046098e+02 2.533046098e+02 6.476417996e+02 6.476417996e+02 1.04 4.365637436e+02 4.365637436e+02 5.993534040e+02 5.993534040e+02 2.388145567e+02 2.388145567e+02 6.137083983e+02 6.137083983e+02 1.06 4.118084616e+02 4.118084616e+02 5.674724467e+02 5.674724467e+02 2.250844571e+02 2.250844571e+02 5.814384220e+02 5.814384220e+02 1.08 3.883522988e+02 3.883522988e+02 5.371677080e+02 5.371677080e+02 2.120762016e+02 2.120762016e+02 5.507537345e+02 5.507537345e+02 1.10 3.661302804e+02 3.661302804e+02 5.083648741e+02 5.083648741e+02 1.997535421e+02 1.997535421e+02 5.215797466e+02 5.215797466e+02 1.12 3.450805643e+02 3.450805643e+02 4.809930038e+02 4.809930038e+02 1.880820019e+02 1.880820019e+02 4.938452589e+02 4.938452589e+02 1.14 3.251442950e+02 3.251442950e+02 4.549843808e+02 4.549843808e+02 1.770287905e+02 1.770287905e+02 4.674823131e+02 4.674823131e+02 1.16 3.062654634e+02 3.062654634e+02 4.302743714e+02 4.302743714e+02 1.665627224e+02 1.665627224e+02 4.424260485e+02 4.424260485e+02 1.18 2.883907731e+02 2.883907731e+02 4.068012889e+02 4.068012889e+02 1.566541393e+02 1.566541393e+02 4.186145645e+02 4.186145645e+02 1.20 2.714695132e+02 2.714695132e+02 3.845062636e+02 3.845062636e+02 1.472748372e+02 1.472748372e+02 3.959887905e+02 3.959887905e+02 1.22 2.554534361e+02 2.554534361e+02 3.633331185e+02 3.633331185e+02 1.383979957e+02 1.383979957e+02 3.744923595e+02 3.744923595e+02 1.24 2.402966423e+02 2.402966423e+02 3.432282500e+02 3.432282500e+02 1.299981114e+02 1.299981114e+02 3.540714884e+02 3.540714884e+02 1.26 2.259554690e+02 2.259554690e+02 3.241405143e+02 3.241405143e+02 1.220509346e+02 1.220509346e+02 3.346748636e+02 3.346748636e+02 1.28 2.123883847e+02 2.123883847e+02 3.060211178e+02 3.060211178e+02 1.145334087e+02 1.145334087e+02 3.162535304e+02 3.162535304e+02 1.30 1.995558884e+02 1.995558884e+02 2.888235133e+02 2.888235133e+02 1.074236124e+02 1.074236124e+02 2.987607884e+02 2.987607884e+02 1.32 1.874204138e+02 1.874204138e+02 2.725032999e+02 2.725032999e+02 1.007007055e+02 1.007007055e+02 2.821520908e+02 2.821520908e+02 1.34 1.759462371e+02 1.759462371e+02 2.570181273e+02 2.570181273e+02 9.434487581e+01 9.434487581e+01 2.663849481e+02 2.663849481e+02 1.36 1.650993899e+02 1.650993899e+02 2.423276049e+02 2.423276049e+02 8.833729035e+01 8.833729035e+01 2.514188362e+02 2.514188362e+02 1.38 1.548475757e+02 1.548475757e+02 2.283932135e+02 2.283932135e+02 8.266004752e+01 8.266004752e+01 2.372151086e+02 2.372151086e+02 1.40 1.451600902e+02 1.451600902e+02 2.151782225e+02 2.151782225e+02 7.729613226e+01 7.729613226e+01 2.237369116e+02 2.237369116e+02 1.42 1.360077458e+02 1.360077458e+02 2.026476092e+02 2.026476092e+02 7.222937318e+01 7.222937318e+01 2.109491048e+02 2.109491048e+02 1.44 1.273627989e+02 1.273627989e+02 1.907679826e+02 1.907679826e+02 6.744440167e+01 6.744440167e+01 1.988181829e+02 1.988181829e+02 1.46 1.191988811e+02 1.191988811e+02 1.795075098e+02 1.795075098e+02 6.292661313e+01 6.292661313e+01 1.873122032e+02 1.873122032e+02 1.48 1.114909333e+02 1.114909333e+02 1.688358464e+02 1.688358464e+02 5.866212992e+01 5.866212992e+01 1.764007143e+02 1.764007143e+02 1.50 1.042151430e+02 1.042151430e+02 1.587240689e+02 1.587240689e+02 5.463776616e+01 5.463776616e+01 1.660546894e+02 1.660546894e+02 1.52 9.734888462e+01 9.734888462e+01 1.491446113e+02 1.491446113e+02 5.084099419e+01 5.084099419e+01 1.562464616e+02 1.562464616e+02 1.54 9.087066226e+01 9.087066226e+01 1.400712033e+02 1.400712033e+02 4.725991266e+01 4.725991266e+01 1.469496625e+02 1.469496625e+02 1.56 8.476005550e+01 8.476005550e+01 1.314788115e+02 1.314788115e+02 4.388321608e+01 4.388321608e+01 1.381391632e+02 1.381391632e+02 1.58 7.899766754e+01 7.899766754e+01 1.233435842e+02 1.233435842e+02 4.070016569e+01 4.070016569e+01 1.297910181e+02 1.297910181e+02 1.60 7.356507579e+01 7.356507579e+01 1.156427969e+02 1.156427969e+02 3.770056158e+01 3.770056158e+01 1.218824113e+02 1.218824113e+02 1.62 6.844478474e+01 6.844478474e+01 1.083548016e+02 1.083548016e+02 3.487471717e+01 3.487471717e+01 1.143916049e+02 1.143916049e+02 1.64 6.362018121e+01 6.362018121e+01 1.014589776e+02 1.014589776e+02 3.221343431e+01 3.221343431e+01 1.072978900e+02 1.072978900e+02 1.66 5.907549142e+01 5.907549142e+01 9.493568464e+01 9.493568464e+01 2.970797940e+01 2.970797940e+01 1.005815399e+02 1.005815399e+02 1.68 5.479574033e+01 5.479574033e+01 8.876621836e+01 8.876621836e+01 2.735006085e+01 2.735006085e+01 9.422376479e+01 9.422376479e+01 1.70 5.076671278e+01 5.076671278e+01 8.293276724e+01 8.293276724e+01 2.513180743e+01 2.513180743e+01 8.820666928e+01 8.820666928e+01 1.72 4.697491641e+01 4.697491641e+01 7.741837179e+01 7.741837179e+01 2.304574774e+01 2.304574774e+01 8.251321111e+01 8.251321111e+01 1.74 4.340754647e+01 4.340754647e+01 7.220688550e+01 7.220688550e+01 2.108479074e+01 2.108479074e+01 7.712716211e+01 7.712716211e+01 1.76 4.005245216e+01 4.005245216e+01 6.728293742e+01 6.728293742e+01 1.924220709e+01 1.924220709e+01 7.203307073e+01 7.203307073e+01 1.78 3.689810461e+01 3.689810461e+01 6.263189646e+01 6.263189646e+01 1.751161143e+01 1.751161143e+01 6.721622622e+01 6.721622622e+01 1.80 3.393356642e+01 3.393356642e+01 5.823983727e+01 5.823983727e+01 1.588694560e+01 1.588694560e+01 6.266262456e+01 6.266262456e+01 1.82 3.114846258e+01 3.114846258e+01 5.409350767e+01 5.409350767e+01 1.436246255e+01 1.436246255e+01 5.835893570e+01 5.835893570e+01 1.84 2.853295279e+01 2.853295279e+01 5.018029741e+01 5.018029741e+01 1.293271106e+01 1.293271106e+01 5.429247240e+01 5.429247240e+01 1.86 2.607770510e+01 2.607770510e+01 4.648820853e+01 4.648820853e+01 1.159252126e+01 1.159252126e+01 5.045116049e+01 5.045116049e+01 1.88 2.377387081e+01 2.377387081e+01 4.300582680e+01 4.300582680e+01 1.033699075e+01 1.033699075e+01 4.682351032e+01 4.682351032e+01 1.90 2.161306055e+01 2.161306055e+01 3.972229464e+01 3.972229464e+01 9.161471471e+00 9.161471471e+00 4.339858965e+01 4.339858965e+01 1.92 1.958732152e+01 1.958732152e+01 3.662728517e+01 3.662728517e+01 8.061557162e+00 8.061557162e+00 4.016599765e+01 4.016599765e+01 1.94 1.768911578e+01 1.768911578e+01 3.371097737e+01 3.371097737e+01 7.033071438e+00 7.033071438e+00 3.711584009e+01 3.711584009e+01 1.96 1.591129963e+01 1.591129963e+01 3.096403248e+01 3.096403248e+01 6.072056461e+00 6.072056461e+00 3.423870572e+01 3.423870572e+01 1.98 1.424710399e+01 1.424710399e+01 2.837757138e+01 2.837757138e+01 5.174762124e+00 5.174762124e+00 3.152564361e+01 3.152564361e+01 2.00 1.269011559e+01 1.269011559e+01 2.594315296e+01 2.594315296e+01 4.337635772e+00 4.337635772e+00 2.896814155e+01 2.896814155e+01 2.02 1.123425926e+01 1.123425926e+01 2.365275358e+01 2.365275358e+01 3.557312446e+00 3.557312446e+00 2.655810550e+01 2.655810550e+01 2.04 9.873780910e+00 9.873780910e+00 2.149874734e+01 2.149874734e+01 2.830605546e+00 2.830605546e+00 2.428783987e+01 2.428783987e+01 2.06 8.603231432e+00 8.603231432e+00 1.947388730e+01 1.947388730e+01 2.154497980e+00 2.154497980e+00 2.215002873e+01 2.215002873e+01 2.08 7.417451327e+00 7.417451327e+00 1.757128760e+01 1.757128760e+01 1.526133744e+00 1.526133744e+00 2.013771791e+01 2.013771791e+01 2.10 6.311556077e+00 6.311556077e+00 1.578440623e+01 1.578440623e+01 9.428098644e-01 9.428098644e-01 1.824429785e+01 1.824429785e+01 2.12 5.280922261e+00 5.280922261e+00 1.410702881e+01 1.410702881e+01 4.019687730e-01 4.019687730e-01 1.646348729e+01 1.646348729e+01 2.14 4.321174321e+00 4.321174321e+00 1.253325291e+01 1.253325291e+01 -9.865679387e-02 -9.865679387e-02 1.478931768e+01 1.478931768e+01 2.16 3.428171954e+00 3.428171954e+00 1.105747321e+01 1.105747321e+01 -5.598441658e-01 -5.598441658e-01 1.321611828e+01 1.321611828e+01 2.18 2.597998162e+00 2.597998162e+00 9.674367250e+00 9.674367250e+00 -9.870063630e-01 -9.870063630e-01 1.173850199e+01 1.173850199e+01 2.20 1.826947846e+00 1.826947846e+00 8.378881939e+00 8.378881939e+00 -1.380954834e+00 -1.380954834e+00 1.035135179e+01 1.035135179e+01 2.22 1.111516967e+00 1.111516967e+00 7.166220565e+00 7.166220565e+00 -1.743265630e+00 -1.743265630e+00 9.049807830e+00 9.049807830e+00 2.24 4.483922626e-01 4.483922626e-01 6.031830499e+00 6.031830499e+00 -2.075765536e+00 -2.075765536e+00 7.829255090e+00 7.829255090e+00 2.26 -1.655585753e-01 -1.655585753e-01 4.971391401e+00 4.971391401e+00 -2.380180396e+00 -2.380180396e+00 6.685311625e+00 6.685311625e+00 2.28 -7.332962086e-01 -7.332962086e-01 3.980804000e+00 3.980804000e+00 -2.658140373e+00 -2.658140373e+00 5.613817343e+00 5.613817343e+00 2.30 -1.257618505e+00 -1.257618505e+00 3.056179399e+00 3.056179399e+00 -2.911184981e+00 -2.911184981e+00 4.610823317e+00 4.610823317e+00 2.32 -1.741168977e+00 -1.741168977e+00 2.193828843e+00 2.193828843e+00 -3.140767943e+00 -3.140767943e+00 3.672581565e+00 3.672581565e+00 2.34 -2.186444776e+00 -2.186444776e+00 1.390253994e+00 1.390253994e+00 -3.348261842e+00 -3.348261842e+00 2.795535335e+00 2.795535335e+00 2.36 -2.595804302e+00 -2.595804302e+00 6.421376448e-01 6.421376448e-01 -3.534962613e+00 -3.534962613e+00 1.976309821e+00 1.976309821e+00 2.38 -2.971474450e+00 -2.971474450e+00 -5.366514676e-02 -5.366514676e-02 -3.702093902e+00 -3.702093902e+00 1.211703306e+00 1.211703306e+00 2.40 -3.315557467e+00 -3.315557467e+00 -7.001354813e-01 -7.001354813e-01 -3.850811260e+00 -3.850811260e+00 4.986787462e-01 4.986787462e-01 2.42 -3.630037496e+00 -3.630037496e+00 -1.300098676e+00 -1.300098676e+00 -3.982206253e+00 -3.982206253e+00 -1.656442808e-01 -1.656442808e-01 2.44 -3.916786780e+00 -3.916786780e+00 -1.856231935e+00 -1.856231935e+00 -4.097310450e+00 -4.097310450e+00 -7.839972445e-01 -7.839972445e-01 2.46 -4.177571550e+00 -4.177571550e+00 -2.371071650e+00 -2.371071650e+00 -4.197099328e+00 -4.197099328e+00 -1.358969952e+00 -1.358969952e+00 2.48 -4.414057636e+00 -4.414057636e+00 -2.847020376e+00 -2.847020376e+00 -4.282496102e+00 -4.282496102e+00 -1.893017527e+00 -1.893017527e+00 2.50 -4.627815782e+00 -4.627815782e+00 -3.286353468e+00 -3.286353468e+00 -4.354375493e+00 -4.354375493e+00 -2.388467034e+00 -2.388467034e+00 2.52 -4.820326697e+00 -4.820326697e+00 -3.691225400e+00 -3.691225400e+00 -4.413567424e+00 -4.413567424e+00 -2.847523801e+00 -2.847523801e+00 2.54 -4.992985858e+00 -4.992985858e+00 -4.063675800e+00 -4.063675800e+00 -4.460860679e+00 -4.460860679e+00 -3.272277452e+00 -3.272277452e+00 2.56 -5.147108058e+00 -5.147108058e+00 -4.405635186e+00 -4.405635186e+00 -4.497006487e+00 -4.497006487e+00 -3.664707637e+00 -3.664707637e+00 2.58 -5.283931737e+00 -5.283931737e+00 -4.718930433e+00 -4.718930433e+00 -4.522615301e+00 -4.522615301e+00 -4.026689503e+00 -4.026689503e+00 2.60 -5.404623088e+00 -5.404623088e+00 -5.005289985e+00 -5.005289985e+00 -4.537415546e+00 -4.537415546e+00 -4.359998902e+00 -4.359998902e+00 2.62 -5.510279945e+00 -5.510279945e+00 -5.266348810e+00 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