# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Zr-B # implementation = 2011--Daw-M-S--Zr-B--LAMMPS--ipr1 # composition = BZr # 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 2022-06-09 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 6.682499145e+02 6.682499145e+02 nan nan 0.80 nan nan nan nan 6.019848573e+02 6.019848573e+02 nan nan 0.82 nan nan nan nan 5.427975186e+02 5.427975186e+02 nan nan 0.84 nan nan nan nan 4.897933325e+02 4.897933325e+02 nan nan 0.86 nan nan nan nan 4.423605595e+02 4.423605595e+02 nan nan 0.88 nan nan nan nan 3.999487909e+02 3.999487909e+02 nan nan 0.90 6.426450838e+02 6.426450838e+02 nan nan 3.619679550e+02 3.619679550e+02 nan nan 0.92 5.851593383e+02 5.851593383e+02 nan nan 3.278456236e+02 3.278456236e+02 nan nan 0.94 5.330759362e+02 5.330759362e+02 nan nan 2.971740214e+02 2.971740214e+02 nan nan 0.96 4.858620766e+02 4.858620766e+02 nan nan 2.694633686e+02 2.694633686e+02 nan nan 0.98 4.430208740e+02 4.430208740e+02 6.411978119e+02 6.411978119e+02 2.443560998e+02 2.443560998e+02 nan nan 1.00 4.041043520e+02 4.041043520e+02 5.877151014e+02 5.877151014e+02 2.215824519e+02 2.215824519e+02 6.372450896e+02 6.372450896e+02 1.02 3.687634590e+02 3.687634590e+02 5.389861507e+02 5.389861507e+02 2.009503590e+02 2.009503590e+02 5.854923309e+02 5.854923309e+02 1.04 3.366901136e+02 3.366901136e+02 4.946970046e+02 4.946970046e+02 1.823683717e+02 1.823683717e+02 5.382613435e+02 5.382613435e+02 1.06 3.075740482e+02 3.075740482e+02 4.543065351e+02 4.543065351e+02 1.655903931e+02 1.655903931e+02 4.951071209e+02 4.951071209e+02 1.08 2.810847184e+02 2.810847184e+02 4.173503827e+02 4.173503827e+02 1.503828120e+02 1.503828120e+02 4.556150386e+02 4.556150386e+02 1.10 2.568326658e+02 2.568326658e+02 3.834790082e+02 3.834790082e+02 1.365818664e+02 1.365818664e+02 4.194059189e+02 4.194059189e+02 1.12 2.346083783e+02 2.346083783e+02 3.523871615e+02 3.523871615e+02 1.240094417e+02 1.240094417e+02 3.861915427e+02 3.861915427e+02 1.14 2.142266676e+02 2.142266676e+02 3.238261772e+02 3.238261772e+02 1.125327294e+02 1.125327294e+02 3.557290911e+02 3.557290911e+02 1.16 1.955751930e+02 1.955751930e+02 2.976070171e+02 2.976070171e+02 1.020711977e+02 1.020711977e+02 3.277721247e+02 3.277721247e+02 1.18 1.786169917e+02 1.786169917e+02 2.736224182e+02 2.736224182e+02 9.261567825e+01 9.261567825e+01 3.020845212e+02 3.020845212e+02 1.20 1.631764461e+02 1.631764461e+02 2.516474927e+02 2.516474927e+02 8.405329379e+01 8.405329379e+01 2.784450860e+02 2.784450860e+02 1.22 1.490514632e+02 1.490514632e+02 2.314617633e+02 2.314617633e+02 7.625167150e+01 7.625167150e+01 2.566678901e+02 2.566678901e+02 1.24 1.361443155e+02 1.361443155e+02 2.129350363e+02 2.129350363e+02 6.913577716e+01 6.913577716e+01 2.365748744e+02 2.365748744e+02 1.26 1.243803207e+02 1.243803207e+02 1.959205774e+02 1.959205774e+02 6.264123026e+01 6.264123026e+01 2.180367774e+02 2.180367774e+02 1.28 1.136255116e+02 1.136255116e+02 1.802517248e+02 1.802517248e+02 5.672705196e+01 5.672705196e+01 2.009384303e+02 2.009384303e+02 1.30 1.037665621e+02 1.037665621e+02 1.657818333e+02 1.657818333e+02 5.134178939e+01 5.134178939e+01 1.851961801e+02 1.851961801e+02 1.32 9.470562415e+01 9.470562415e+01 1.524068961e+02 1.524068961e+02 4.642270189e+01 4.642270189e+01 1.706871177e+02 1.706871177e+02 1.34 8.636375443e+01 8.636375443e+01 1.400451150e+02 1.400451150e+02 4.191037531e+01 4.191037531e+01 1.573169209e+02 1.573169209e+02 1.36 7.870358540e+01 7.870358540e+01 1.286303616e+02 1.286303616e+02 3.776003337e+01 3.776003337e+01 1.450114616e+02 1.450114616e+02 1.38 7.167672800e+01 7.167672800e+01 1.180907075e+02 1.180907075e+02 3.394965047e+01 3.394965047e+01 1.336456265e+02 1.336456265e+02 1.40 6.522675965e+01 6.522675965e+01 1.083932012e+02 1.083932012e+02 3.048436072e+01 3.048436072e+01 1.231212187e+02 1.231212187e+02 1.42 5.930229472e+01 5.930229472e+01 9.947886381e+01 9.947886381e+01 2.735650934e+01 2.735650934e+01 1.133675171e+02 1.133675171e+02 1.44 5.385404480e+01 5.385404480e+01 9.123169204e+01 9.123169204e+01 2.452811836e+01 2.452811836e+01 1.043420366e+02 1.043420366e+02 1.46 4.883951089e+01 4.883951089e+01 8.360159993e+01 8.360159993e+01 2.197879577e+01 2.197879577e+01 9.599999529e+01 9.599999529e+01 1.48 4.423649302e+01 4.423649302e+01 7.655328954e+01 7.655328954e+01 1.968957961e+01 1.968957961e+01 8.828608894e+01 8.828608894e+01 1.50 4.000288476e+01 4.000288476e+01 7.004810822e+01 7.004810822e+01 1.762888855e+01 1.762888855e+01 8.113588522e+01 8.113588522e+01 1.52 3.609120301e+01 3.609120301e+01 6.405554976e+01 6.405554976e+01 1.572379501e+01 1.572379501e+01 7.451462296e+01 7.451462296e+01 1.54 3.246797929e+01 3.246797929e+01 5.854403372e+01 5.854403372e+01 1.389231091e+01 1.389231091e+01 6.838763845e+01 6.838763845e+01 1.56 2.912666555e+01 2.912666555e+01 5.345603901e+01 5.345603901e+01 1.219901795e+01 1.219901795e+01 6.270294710e+01 6.270294710e+01 1.58 2.608042606e+01 2.608042606e+01 4.875465062e+01 4.875465062e+01 1.065115353e+01 1.065115353e+01 5.742367131e+01 5.742367131e+01 1.60 2.330898940e+01 2.330898940e+01 4.441053647e+01 4.441053647e+01 9.236703760e+00 9.236703760e+00 5.253068417e+01 5.253068417e+01 1.62 2.076461655e+01 2.076461655e+01 4.039668311e+01 4.039668311e+01 7.944674269e+00 7.944674269e+00 4.801074500e+01 4.801074500e+01 1.64 1.843432983e+01 1.843432983e+01 3.669248964e+01 3.669248964e+01 6.772109374e+00 6.772109374e+00 4.385007627e+01 4.385007627e+01 1.66 1.631194990e+01 1.631194990e+01 3.328632034e+01 3.328632034e+01 5.728437346e+00 5.728437346e+00 4.000445826e+01 4.000445826e+01 1.68 1.438541659e+01 1.438541659e+01 3.014705607e+01 3.014705607e+01 4.797005188e+00 4.797005188e+00 3.644499124e+01 3.644499124e+01 1.70 1.264512661e+01 1.264512661e+01 2.724040125e+01 2.724040125e+01 3.953566159e+00 3.953566159e+00 3.315114526e+01 3.315114526e+01 1.72 1.108049554e+01 1.108049554e+01 2.453508373e+01 2.453508373e+01 3.166372512e+00 3.166372512e+00 3.010314972e+01 3.010314972e+01 1.74 9.664962369e+00 9.664962369e+00 2.199667168e+01 2.199667168e+01 2.396980110e+00 2.396980110e+00 2.728818631e+01 2.728818631e+01 1.76 8.338407451e+00 8.338407451e+00 1.959130841e+01 1.959130841e+01 1.601317519e+00 1.601317519e+00 2.469013436e+01 2.469013436e+01 1.78 7.056464672e+00 7.056464672e+00 1.729556928e+01 1.729556928e+01 7.372898049e-01 7.372898049e-01 2.228941308e+01 2.228941308e+01 1.80 5.874769836e+00 5.874769836e+00 1.512219210e+01 1.512219210e+01 -2.115006026e-01 -2.115006026e-01 2.006626144e+01 2.006626144e+01 1.82 4.792726752e+00 4.792726752e+00 1.311482521e+01 1.311482521e+01 -1.200918495e+00 -1.200918495e+00 1.799319389e+01 1.799319389e+01 1.84 3.802501622e+00 3.802501622e+00 1.134707871e+01 1.134707871e+01 -2.001082352e+00 -2.001082352e+00 1.605116235e+01 1.605116235e+01 1.86 2.889006818e+00 2.889006818e+00 9.836163758e+00 9.836163758e+00 -2.438455707e+00 -2.438455707e+00 1.422307515e+01 1.422307515e+01 1.88 2.039383549e+00 2.039383549e+00 8.451554119e+00 8.451554119e+00 -2.809852838e+00 -2.809852838e+00 1.249963889e+01 1.249963889e+01 1.90 1.255585864e+00 1.255585864e+00 7.169421285e+00 7.169421285e+00 -3.143674019e+00 -3.143674019e+00 1.086908944e+01 1.086908944e+01 1.92 5.296205712e-01 5.296205712e-01 5.976567477e+00 5.976567477e+00 -3.442901938e+00 -3.442901938e+00 9.318956492e+00 9.318956492e+00 1.94 -1.592372275e-01 -1.592372275e-01 4.861947229e+00 4.861947229e+00 -3.710289285e+00 -3.710289285e+00 7.850783788e+00 7.850783788e+00 1.96 -8.298556078e-01 -8.298556078e-01 3.828959106e+00 3.828959106e+00 -3.948376791e+00 -3.948376791e+00 6.489047851e+00 6.489047851e+00 1.98 -1.490806057e+00 -1.490806057e+00 2.876768628e+00 2.876768628e+00 -4.159509808e+00 -4.159509808e+00 5.278798838e+00 5.278798838e+00 2.00 -2.128549842e+00 -2.128549842e+00 2.000376873e+00 2.000376873e+00 -4.345148629e+00 -4.345148629e+00 4.248123141e+00 4.248123141e+00 2.02 -2.700129365e+00 -2.700129365e+00 1.198742204e+00 1.198742204e+00 -4.501423883e+00 -4.501423883e+00 3.315685476e+00 3.315685476e+00 2.04 -3.148852410e+00 -3.148852410e+00 4.686154361e-01 4.686154361e-01 -4.630360196e+00 -4.630360196e+00 2.459761329e+00 2.459761329e+00 2.06 -3.496755579e+00 -3.496755579e+00 -1.929580747e-01 -1.929580747e-01 -4.736082010e+00 -4.736082010e+00 1.674667330e+00 1.674667330e+00 2.08 -3.809229994e+00 -3.809229994e+00 -7.878344631e-01 -7.878344631e-01 -4.822934284e+00 -4.822934284e+00 9.534900403e-01 9.534900403e-01 2.10 -4.089205911e+00 -4.089205911e+00 -1.317897579e+00 -1.317897579e+00 -4.895118988e+00 -4.895118988e+00 2.898094187e-01 2.898094187e-01 2.12 -4.339189001e+00 -4.339189001e+00 -1.783900541e+00 -1.783900541e+00 -4.956350271e+00 -4.956350271e+00 -3.220768028e-01 -3.220768028e-01 2.14 -4.561501214e+00 -4.561501214e+00 -2.212178356e+00 -2.212178356e+00 -5.009574011e+00 -5.009574011e+00 -8.852315947e-01 -8.852315947e-01 2.16 -4.758294225e+00 -4.758294225e+00 -2.624840073e+00 -2.624840073e+00 -5.056789929e+00 -5.056789929e+00 -1.401505385e+00 -1.401505385e+00 2.18 -4.931561889e+00 -4.931561889e+00 -3.014522699e+00 -3.014522699e+00 -5.097262946e+00 -5.097262946e+00 -1.870787323e+00 -1.870787323e+00 2.20 -5.083151773e+00 -5.083151773e+00 -3.368536444e+00 -3.368536444e+00 -5.127386367e+00 -5.127386367e+00 -2.294782623e+00 -2.294782623e+00 2.22 -5.214775835e+00 -5.214775835e+00 -3.688856553e+00 -3.688856553e+00 -5.147854827e+00 -5.147854827e+00 -2.676235498e+00 -2.676235498e+00 2.24 -5.328020313e+00 -5.328020313e+00 -3.977938068e+00 -3.977938068e+00 -5.159502753e+00 -5.159502753e+00 -3.015644787e+00 -3.015644787e+00 2.26 -5.424354896e+00 -5.424354896e+00 -4.238065159e+00 -4.238065159e+00 -5.163101195e+00 -5.163101195e+00 -3.314567533e+00 -3.314567533e+00 2.28 -5.505141205e+00 -5.505141205e+00 -4.471363031e+00 -4.471363031e+00 -5.159362588e+00 -5.159362588e+00 -3.575754337e+00 -3.575754337e+00 2.30 -5.571640661e+00 -5.571640661e+00 -4.679808996e+00 -4.679808996e+00 -5.148945147e+00 -5.148945147e+00 -3.802145539e+00 -3.802145539e+00 2.32 -5.621824480e+00 -5.621824480e+00 -4.861872325e+00 -4.861872325e+00 -5.132456931e+00 -5.132456931e+00 -3.993538108e+00 -3.993538108e+00 2.34 -5.654241969e+00 -5.654241969e+00 -5.016594622e+00 -5.016594622e+00 -5.110459594e+00 -5.110459594e+00 -4.149009616e+00 -4.149009616e+00 2.36 -5.671246008e+00 -5.671246008e+00 -5.146994840e+00 -5.146994840e+00 -5.083471854e+00 -5.083471854e+00 -4.282821533e+00 -4.282821533e+00 2.38 -5.675460043e+00 -5.675460043e+00 -5.256346547e+00 -5.256346547e+00 -5.051972695e+00 -5.051972695e+00 -4.413033332e+00 -4.413033332e+00 2.40 -5.669605318e+00 -5.669605318e+00 -5.347995794e+00 -5.347995794e+00 -5.016404333e+00 -5.016404333e+00 -4.543662479e+00 -4.543662479e+00 2.42 -5.656318862e+00 -5.656318862e+00 -5.425169130e+00 -5.425169130e+00 -4.977174948e+00 -4.977174948e+00 -4.673510926e+00 -4.673510926e+00 2.44 -5.637979496e+00 -5.637979496e+00 -5.490790408e+00 -5.490790408e+00 -4.934661223e+00 -4.934661223e+00 -4.790973443e+00 -4.790973443e+00 2.46 -5.616559249e+00 -5.616559249e+00 -5.547325023e+00 -5.547325023e+00 -4.889210681e+00 -4.889210681e+00 -4.896556534e+00 -4.896556534e+00 2.48 -5.593515669e+00 -5.593515669e+00 -5.596668141e+00 -5.596668141e+00 -4.841143848e+00 -4.841143848e+00 -4.992222859e+00 -4.992222859e+00 2.50 -5.569736300e+00 -5.569736300e+00 -5.640088824e+00 -5.640088824e+00 -4.790756263e+00 -4.790756263e+00 -5.079331635e+00 -5.079331635e+00 2.52 -5.543148561e+00 -5.543148561e+00 -5.675724517e+00 -5.675724517e+00 -4.738320326e+00 -4.738320326e+00 -5.156275062e+00 -5.156275062e+00 2.54 -5.511702822e+00 -5.511702822e+00 -5.701724326e+00 -5.701724326e+00 -4.684087015e+00 -4.684087015e+00 -5.221455243e+00 -5.221455243e+00 2.56 -5.475861300e+00 -5.475861300e+00 -5.718859507e+00 -5.718859507e+00 -4.628287474e+00 -4.628287474e+00 -5.275746260e+00 -5.275746260e+00 2.58 -5.436051542e+00 -5.436051542e+00 -5.727847387e+00 -5.727847387e+00 -4.571134478e+00 -4.571134478e+00 -5.319963534e+00 -5.319963534e+00 2.60 -5.392668918e+00 -5.392668918e+00 -5.729355038e+00 -5.729355038e+00 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