# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = CW # 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 2023-04-18 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 9.253183415e+03 9.253183415e+03 nan nan 0.72 nan nan nan nan 7.231369541e+03 7.231369541e+03 nan nan 0.74 nan nan nan nan 5.698472631e+03 5.698472631e+03 nan nan 0.76 nan nan nan nan 4.552596897e+03 4.552596897e+03 nan nan 0.78 nan nan nan nan 3.657200961e+03 3.657200961e+03 nan nan 0.80 9.987185972e+03 9.987185972e+03 nan nan 2.938542045e+03 2.938542045e+03 nan nan 0.82 7.970516599e+03 7.970516599e+03 nan nan 2.362439649e+03 2.362439649e+03 nan nan 0.84 6.393991458e+03 6.393991458e+03 nan nan 1.907555691e+03 1.907555691e+03 nan nan 0.86 5.186256090e+03 5.186256090e+03 nan nan 1.549799440e+03 1.549799440e+03 nan nan 0.88 4.251975313e+03 4.251975313e+03 9.224628608e+03 9.224628608e+03 1.270377484e+03 1.270377484e+03 1.086137645e+04 1.086137645e+04 0.90 3.508590001e+03 3.508590001e+03 7.612864321e+03 7.612864321e+03 1.044293480e+03 1.044293480e+03 8.882311637e+03 8.882311637e+03 0.92 2.907747354e+03 2.907747354e+03 6.308306866e+03 6.308306866e+03 8.589846451e+02 8.589846451e+02 7.286025132e+03 7.286025132e+03 0.94 2.423900736e+03 2.423900736e+03 5.252980596e+03 5.252980596e+03 7.039745187e+02 7.039745187e+02 6.003899874e+03 6.003899874e+03 0.96 2.029603335e+03 2.029603335e+03 4.369602281e+03 4.369602281e+03 5.751252256e+02 5.751252256e+02 4.973506752e+03 4.973506752e+03 0.98 1.690593575e+03 1.690593575e+03 3.612998199e+03 3.612998199e+03 4.681798547e+02 4.681798547e+02 4.140948840e+03 4.140948840e+03 1.00 1.403927610e+03 1.403927610e+03 2.981769126e+03 2.981769126e+03 3.813983029e+02 3.813983029e+02 3.457870602e+03 3.457870602e+03 1.02 1.161002008e+03 1.161002008e+03 2.470162352e+03 2.470162352e+03 3.127566767e+02 3.127566767e+02 2.903385788e+03 2.903385788e+03 1.04 9.586277260e+02 9.586277260e+02 2.059097910e+03 2.059097910e+03 2.589803859e+02 2.589803859e+02 2.458800025e+03 2.458800025e+03 1.06 7.921417462e+02 7.921417462e+02 1.716060956e+03 1.716060956e+03 2.145275998e+02 2.145275998e+02 2.092247968e+03 2.092247968e+03 1.08 6.536461834e+02 6.536461834e+02 1.432428000e+03 1.432428000e+03 1.778112447e+02 1.778112447e+02 1.779746949e+03 1.779746949e+03 1.10 5.387368279e+02 5.387368279e+02 1.197681469e+03 1.197681469e+03 1.476164055e+02 1.476164055e+02 1.509125132e+03 1.509125132e+03 1.12 4.444020012e+02 4.444020012e+02 1.006152367e+03 1.006152367e+03 1.228645568e+02 1.228645568e+02 1.277083453e+03 1.277083453e+03 1.14 3.681432695e+02 3.681432695e+02 8.515313689e+02 8.515313689e+02 1.025304444e+02 1.025304444e+02 1.076144362e+03 1.076144362e+03 1.16 3.075263889e+02 3.075263889e+02 7.238560649e+02 7.238560649e+02 8.530643694e+01 8.530643694e+01 9.034419026e+02 9.034419026e+02 1.18 2.601650826e+02 2.601650826e+02 6.157603157e+02 6.157603157e+02 7.048331113e+01 7.048331113e+01 7.568279910e+02 7.568279910e+02 1.20 2.223550626e+02 2.223550626e+02 5.239552917e+02 5.239552917e+02 5.776647538e+01 5.776647538e+01 6.327672905e+02 6.327672905e+02 1.22 1.905649725e+02 1.905649725e+02 4.468900078e+02 4.468900078e+02 4.694344414e+01 4.694344414e+01 5.291047016e+02 5.291047016e+02 1.24 1.639037494e+02 1.639037494e+02 3.819271305e+02 3.819271305e+02 3.754444168e+01 3.754444168e+01 4.440814557e+02 4.440814557e+02 1.26 1.418401324e+02 1.418401324e+02 3.277849723e+02 3.277849723e+02 2.940167785e+01 2.940167785e+01 3.747311995e+02 3.747311995e+02 1.28 1.240104190e+02 1.240104190e+02 2.839913579e+02 2.839913579e+02 2.253089419e+01 2.253089419e+01 3.163521241e+02 3.163521241e+02 1.30 1.099176912e+02 1.099176912e+02 2.488227713e+02 2.488227713e+02 1.688662995e+01 1.688662995e+01 2.676482853e+02 2.676482853e+02 1.32 9.771659350e+01 9.771659350e+01 2.177760343e+02 2.177760343e+02 1.222924037e+01 1.222924037e+01 2.269569896e+02 2.269569896e+02 1.34 8.670213328e+01 8.670213328e+01 1.898718798e+02 1.898718798e+02 8.475275045e+00 8.475275045e+00 1.928050712e+02 1.928050712e+02 1.36 7.677836314e+01 7.677836314e+01 1.651777999e+02 1.651777999e+02 5.567626036e+00 5.567626036e+00 1.643693885e+02 1.643693885e+02 1.38 6.779861417e+01 6.779861417e+01 1.433111922e+02 1.433111922e+02 3.351108472e+00 3.351108472e+00 1.406445296e+02 1.406445296e+02 1.40 5.965225578e+01 5.965225578e+01 1.239102328e+02 1.239102328e+02 1.653899217e+00 1.653899217e+00 1.207818235e+02 1.207818235e+02 1.42 5.205996003e+01 5.205996003e+01 1.069238798e+02 1.069238798e+02 3.351584212e-01 3.351584212e-01 1.042275398e+02 1.042275398e+02 1.44 4.473789410e+01 4.473789410e+01 9.230424321e+01 9.230424321e+01 -6.967965327e-01 -6.967965327e-01 9.039386575e+01 9.039386575e+01 1.46 3.797780550e+01 3.797780550e+01 7.990703603e+01 7.990703603e+01 -1.515854250e+00 -1.515854250e+00 7.852773131e+01 7.852773131e+01 1.48 3.201654651e+01 3.201654651e+01 6.950114207e+01 6.950114207e+01 -2.186521780e+00 -2.186521780e+00 6.840522508e+01 6.840522508e+01 1.50 2.698087847e+01 2.698087847e+01 6.081318805e+01 6.081318805e+01 -2.769675099e+00 -2.769675099e+00 5.978317205e+01 5.978317205e+01 1.52 2.288037780e+01 2.288037780e+01 5.354833726e+01 5.354833726e+01 -3.307170327e+00 -3.307170327e+00 5.231187581e+01 5.231187581e+01 1.54 1.962625907e+01 1.962625907e+01 4.742452626e+01 4.742452626e+01 -3.814603813e+00 -3.814603813e+00 4.583576370e+01 4.583576370e+01 1.56 1.706613126e+01 1.706613126e+01 4.210532529e+01 4.210532529e+01 -4.275237667e+00 -4.275237667e+00 4.019169245e+01 4.019169245e+01 1.58 1.502253472e+01 1.502253472e+01 3.725945860e+01 3.725945860e+01 -4.664743496e+00 -4.664743496e+00 3.531769264e+01 3.531769264e+01 1.60 1.333454368e+01 1.333454368e+01 3.269855869e+01 3.269855869e+01 -5.013233656e+00 -5.013233656e+00 3.114136313e+01 3.114136313e+01 1.62 1.187526855e+01 1.187526855e+01 2.843803913e+01 2.843803913e+01 -5.336916450e+00 -5.336916450e+00 2.757823776e+01 2.757823776e+01 1.64 1.054037716e+01 1.054037716e+01 2.451397768e+01 2.451397768e+01 -5.643099143e+00 -5.643099143e+00 2.454097053e+01 2.454097053e+01 1.66 9.252715070e+00 9.252715070e+00 2.094727928e+01 2.094727928e+01 -5.935420170e+00 -5.935420170e+00 2.192447019e+01 2.192447019e+01 1.68 7.962006136e+00 7.962006136e+00 1.774948148e+01 1.774948148e+01 -6.214136028e+00 -6.214136028e+00 1.957304446e+01 1.957304446e+01 1.70 6.641631298e+00 6.641631298e+00 1.492808797e+01 1.492808797e+01 -6.476623682e+00 -6.476623682e+00 1.742276698e+01 1.742276698e+01 1.72 5.278916783e+00 5.278916783e+00 1.247278368e+01 1.247278368e+01 -6.717987616e+00 -6.717987616e+00 1.541736120e+01 1.541736120e+01 1.74 3.874218421e+00 3.874218421e+00 1.035223004e+01 1.035223004e+01 -6.931791233e+00 -6.931791233e+00 1.353964979e+01 1.353964979e+01 1.76 2.473863884e+00 2.473863884e+00 8.541404199e+00 8.541404199e+00 -7.110991209e+00 -7.110991209e+00 1.177765390e+01 1.177765390e+01 1.78 1.117917388e+00 1.117917388e+00 7.016465704e+00 7.016465704e+00 -7.249102842e+00 -7.249102842e+00 1.012261772e+01 1.012261772e+01 1.80 -1.721123936e-01 -1.721123936e-01 5.736572248e+00 5.736572248e+00 -7.341488554e+00 -7.341488554e+00 8.565322467e+00 8.565322467e+00 1.82 -1.371432983e+00 -1.371432983e+00 4.651060626e+00 4.651060626e+00 -7.386513172e+00 -7.386513172e+00 7.077091088e+00 7.077091088e+00 1.84 -2.456227157e+00 -2.456227157e+00 3.707070727e+00 3.707070727e+00 -7.386233752e+00 -7.386233752e+00 5.665005117e+00 5.665005117e+00 1.86 -3.418819849e+00 -3.418819849e+00 2.856227729e+00 2.856227729e+00 -7.346344465e+00 -7.346344465e+00 4.340394393e+00 4.340394393e+00 1.88 -4.256855101e+00 -4.256855101e+00 2.059532152e+00 2.059532152e+00 -7.275277733e+00 -7.275277733e+00 3.109478204e+00 3.109478204e+00 1.90 -4.971172825e+00 -4.971172825e+00 1.290135602e+00 1.290135602e+00 -7.182612307e+00 -7.182612307e+00 1.973707281e+00 1.973707281e+00 1.92 -5.565630076e+00 -5.565630076e+00 5.340784661e-01 5.340784661e-01 -7.077164621e+00 -7.077164621e+00 9.304269025e-01 9.304269025e-01 1.94 -6.046628700e+00 -6.046628700e+00 -2.098903043e-01 -2.098903043e-01 -6.967845988e+00 -6.967845988e+00 -3.201879181e-02 -3.201879181e-02 1.96 -6.422471771e+00 -6.422471771e+00 -9.333223347e-01 -9.333223347e-01 -6.861917802e+00 -6.861917802e+00 -9.171431215e-01 -9.171431215e-01 1.98 -6.702703392e+00 -6.702703392e+00 -1.623860227e+00 -1.623860227e+00 -6.759276590e+00 -6.759276590e+00 -1.724017601e+00 -1.724017601e+00 2.00 -6.897565261e+00 -6.897565261e+00 -2.267333679e+00 -2.267333679e+00 -6.657654164e+00 -6.657654164e+00 -2.457179655e+00 -2.457179655e+00 2.02 -7.017638760e+00 -7.017638760e+00 -2.850647362e+00 -2.850647362e+00 -6.553634476e+00 -6.553634476e+00 -3.120398224e+00 -3.120398224e+00 2.04 -7.073657645e+00 -7.073657645e+00 -3.366348915e+00 -3.366348915e+00 -6.445205909e+00 -6.445205909e+00 -3.715833477e+00 -3.715833477e+00 2.06 -7.076403703e+00 -7.076403703e+00 -3.828048756e+00 -3.828048756e+00 -6.334948199e+00 -6.334948199e+00 -4.244248791e+00 -4.244248791e+00 2.08 -7.036561188e+00 -7.036561188e+00 -4.241476852e+00 -4.241476852e+00 -6.223391783e+00 -6.223391783e+00 -4.705580135e+00 -4.705580135e+00 2.10 -6.964418027e+00 -6.964418027e+00 -4.606790166e+00 -4.606790166e+00 -6.112435343e+00 -6.112435343e+00 -5.099568589e+00 -5.099568589e+00 2.12 -6.869358384e+00 -6.869358384e+00 -4.923447557e+00 -4.923447557e+00 -6.003030849e+00 -6.003030849e+00 -5.426208384e+00 -5.426208384e+00 2.14 -6.759173739e+00 -6.759173739e+00 -5.190396264e+00 -5.190396264e+00 -5.895173582e+00 -5.895173582e+00 -5.685861495e+00 -5.685861495e+00 2.16 -6.639301420e+00 -6.639301420e+00 -5.406306532e+00 -5.406306532e+00 -5.787993018e+00 -5.787993018e+00 -5.879706220e+00 -5.879706220e+00 2.18 -6.512154832e+00 -6.512154832e+00 -5.569851862e+00 -5.569851862e+00 -5.679939402e+00 -5.679939402e+00 -6.009094005e+00 -6.009094005e+00 2.20 -6.376721290e+00 -6.376721290e+00 -5.680030315e+00 -5.680030315e+00 -5.569047274e+00 -5.569047274e+00 -6.078060992e+00 -6.078060992e+00 2.22 -6.228567456e+00 -6.228567456e+00 -5.736515508e+00 -5.736515508e+00 -5.453245019e+00 -5.453245019e+00 -6.101709640e+00 -6.101709640e+00 2.24 -6.064188177e+00 -6.064188177e+00 -5.745742453e+00 -5.745742453e+00 -5.330671324e+00 -5.330671324e+00 -6.088366163e+00 -6.088366163e+00 2.26 -5.885981798e+00 -5.885981798e+00 -5.718233283e+00 -5.718233283e+00 -5.199957018e+00 -5.199957018e+00 -6.047091325e+00 -6.047091325e+00 2.28 -5.700559226e+00 -5.700559226e+00 -5.660462500e+00 -5.660462500e+00 -5.060435109e+00 -5.060435109e+00 -5.984917306e+00 -5.984917306e+00 2.30 -5.509755298e+00 -5.509755298e+00 -5.579661451e+00 -5.579661451e+00 -4.912252256e+00 -4.912252256e+00 -5.908888889e+00 -5.908888889e+00 2.32 -5.315614349e+00 -5.315614349e+00 -5.483475472e+00 -5.483475472e+00 -4.756369898e+00 -4.756369898e+00 -5.824031088e+00 -5.824031088e+00 2.34 -5.120608789e+00 -5.120608789e+00 -5.379524772e+00 -5.379524772e+00 -4.594459939e+00 -4.594459939e+00 -5.734469928e+00 -5.734469928e+00 2.36 -4.927674027e+00 -4.927674027e+00 -5.274928310e+00 -5.274928310e+00 -4.428715534e+00 -4.428715534e+00 -5.643581192e+00 -5.643581192e+00 2.38 -4.740084003e+00 -4.740084003e+00 -5.175854348e+00 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