# 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 = ClNa2Rb # 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 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 nan nan 1.30 1.637001535e+05 1.637001535e+05 1.32 1.296501128e+05 1.296501128e+05 1.34 1.030512582e+05 1.030512582e+05 1.36 8.219541168e+04 8.219541168e+04 1.38 6.578296279e+04 6.578296279e+04 1.40 5.282177783e+04 5.282177783e+04 1.42 4.255083457e+04 4.255083457e+04 1.44 3.438472187e+04 3.438472187e+04 1.46 2.787104447e+04 2.787104447e+04 1.48 2.265886767e+04 2.265886767e+04 1.50 1.847529569e+04 1.847529569e+04 1.52 1.510716067e+04 1.510716067e+04 1.54 1.238764561e+04 1.238764561e+04 1.56 1.018555278e+04 1.018555278e+04 1.58 8.397388724e+03 8.397388724e+03 1.60 6.941378910e+03 6.941378910e+03 1.62 5.752666383e+03 5.752666383e+03 1.64 4.779641360e+03 4.779641360e+03 1.66 3.981120767e+03 3.981120767e+03 1.68 3.324172584e+03 3.324172584e+03 1.70 2.782400408e+03 2.782400408e+03 1.72 2.334509463e+03 2.334509463e+03 1.74 1.963372430e+03 1.963372430e+03 1.76 1.655100540e+03 1.655100540e+03 1.78 1.398467341e+03 1.398467341e+03 1.80 1.184331898e+03 1.184331898e+03 1.82 1.005257868e+03 1.005257868e+03 1.84 8.551745701e+02 8.551745701e+02 1.86 7.291329353e+02 7.291329353e+02 1.88 6.230632821e+02 6.230632821e+02 1.90 5.336012278e+02 5.336012278e+02 1.92 4.579843242e+02 4.579843242e+02 1.94 3.939366024e+02 3.939366024e+02 1.96 3.395758065e+02 3.395758065e+02 1.98 2.933441005e+02 2.933441005e+02 2.00 2.539454121e+02 2.539454121e+02 2.02 2.203030494e+02 2.203030494e+02 2.04 1.915162600e+02 1.915162600e+02 2.06 1.668337311e+02 1.668337311e+02 2.08 1.456274896e+02 1.456274896e+02 2.10 1.273693224e+02 1.273693224e+02 2.12 1.116174394e+02 1.116174394e+02 2.14 9.800105450e+01 9.800105450e+01 2.16 8.620702758e+01 8.620702758e+01 2.18 7.596834213e+01 7.596834213e+01 2.20 6.706152807e+01 6.706152807e+01 2.22 5.929711859e+01 5.929711859e+01 2.24 5.251686708e+01 5.251686708e+01 2.26 4.658263491e+01 4.658263491e+01 2.28 4.137752152e+01 4.137752152e+01 2.30 3.680224317e+01 3.680224317e+01 2.32 3.277262771e+01 3.277262771e+01 2.34 2.921758500e+01 2.921758500e+01 2.36 2.607413983e+01 2.607413983e+01 2.38 2.328927704e+01 2.328927704e+01 2.40 2.081732733e+01 2.081732733e+01 2.42 1.861898257e+01 1.861898257e+01 2.44 1.666035430e+01 1.666035430e+01 2.46 1.491217810e+01 1.491217810e+01 2.48 1.334903983e+01 1.334903983e+01 2.50 1.194899206e+01 1.194899206e+01 2.52 1.069284971e+01 1.069284971e+01 2.54 9.564559266e+00 9.564559266e+00 2.56 8.549101064e+00 8.549101064e+00 2.58 7.634770608e+00 7.634770608e+00 2.60 6.810000906e+00 6.810000906e+00 2.62 6.065073329e+00 6.065073329e+00 2.64 5.391739308e+00 5.391739308e+00 2.66 4.782522331e+00 4.782522331e+00 2.68 4.231020600e+00 4.231020600e+00 2.70 3.731277410e+00 3.731277410e+00 2.72 3.278070014e+00 3.278070014e+00 2.74 2.866822661e+00 2.866822661e+00 2.76 2.493168166e+00 2.493168166e+00 2.78 2.153933389e+00 2.153933389e+00 2.80 1.845851731e+00 1.845851731e+00 2.82 1.565952179e+00 1.565952179e+00 2.84 1.311711299e+00 1.311711299e+00 2.86 1.080574559e+00 1.080574559e+00 2.88 8.706464771e-01 8.706464771e-01 2.90 6.800689484e-01 6.800689484e-01 2.92 5.071061846e-01 5.071061846e-01 2.94 3.501985463e-01 3.501985463e-01 2.96 2.079396504e-01 2.079396504e-01 2.98 7.906063479e-02 7.906063479e-02 3.00 -3.758378070e-02 -3.758378070e-02 3.02 -1.430277225e-01 -1.430277225e-01 3.04 -2.382408818e-01 -2.382408818e-01 3.06 -3.240398004e-01 -3.240398004e-01 3.08 -4.011804954e-01 -4.011804954e-01 3.10 -4.703482905e-01 -4.703482905e-01 3.12 -5.321750949e-01 -5.321750949e-01 3.14 -5.872288892e-01 -5.872288892e-01 3.16 -6.360270739e-01 -6.360270739e-01 3.18 -6.790617521e-01 -6.790617521e-01 3.20 -7.167660722e-01 -7.167660722e-01 3.22 -7.495098537e-01 -7.495098537e-01 3.24 -7.777141986e-01 -7.777141986e-01 3.26 -8.017316322e-01 -8.017316322e-01 3.28 -8.218119453e-01 -8.218119453e-01 3.30 -8.382550423e-01 -8.382550423e-01 3.32 -8.513567458e-01 -8.513567458e-01 3.34 -8.613932399e-01 -8.613932399e-01 3.36 -8.686330416e-01 -8.686330416e-01 3.38 -8.733202460e-01 -8.733202460e-01 3.40 -8.756918020e-01 -8.756918020e-01 3.42 -8.759752159e-01 -8.759752159e-01 3.44 -8.743886695e-01 -8.743886695e-01 3.46 -8.711604674e-01 -8.711604674e-01 3.48 -8.664592435e-01 -8.664592435e-01 3.50 -8.604681044e-01 -8.604681044e-01 3.52 -8.533584640e-01 -8.533584640e-01 3.54 -8.452906952e-01 -8.452906952e-01 3.56 -8.364126200e-01 -8.364126200e-01 3.58 -8.268598595e-01 -8.268598595e-01 3.60 -8.167592289e-01 -8.167592289e-01 3.62 -8.065021374e-01 -8.065021374e-01 3.64 -7.958380264e-01 -7.958380264e-01 3.66 -7.848675117e-01 -7.848675117e-01 3.68 -7.736777842e-01 -7.736777842e-01 3.70 -7.623440841e-01 -7.623440841e-01 3.72 -7.509303822e-01 -7.509303822e-01 3.74 -7.394910668e-01 -7.394910668e-01 3.76 -7.280715053e-01 -7.280715053e-01 3.78 -7.167089111e-01 -7.167089111e-01 3.80 -7.054334841e-01 -7.054334841e-01 3.82 -6.942693446e-01 -6.942693446e-01 3.84 -6.832354036e-01 -6.832354036e-01 3.86 -6.723461589e-01 -6.723461589e-01 3.88 -6.616124098e-01 -6.616124098e-01 3.90 -6.510418870e-01 -6.510418870e-01 3.92 -6.406397986e-01 -6.406397986e-01 3.94 -6.304092942e-01 -6.304092942e-01 3.96 -6.203744939e-01 -6.203744939e-01 3.98 -6.106166689e-01 -6.106166689e-01 4.00 -6.010219249e-01 -6.010219249e-01 4.02 -5.915745000e-01 -5.915745000e-01 4.04 -5.825060599e-01 -5.825060599e-01 4.06 -5.735649914e-01 -5.735649914e-01 4.08 -5.647220240e-01 -5.647220240e-01 4.10 -5.559850131e-01 -5.559850131e-01 4.12 -5.473594266e-01 -5.473594266e-01 4.14 -5.388489286e-01 -5.388489286e-01 4.16 -5.304556353e-01 -5.304556353e-01 4.18 -5.221803550e-01 -5.221803550e-01 4.20 -5.140228068e-01 -5.140228068e-01 4.22 -5.059818205e-01 -5.059818205e-01 4.24 -4.980555155e-01 -4.980555155e-01 4.26 -4.902414589e-01 -4.902414589e-01 4.28 -4.825368043e-01 -4.825368043e-01 4.30 -4.749384097e-01 -4.749384097e-01 4.32 -4.674429386e-01 -4.674429386e-01 4.34 -4.600469420e-01 -4.600469420e-01 4.36 -4.527469259e-01 -4.527469259e-01 4.38 -4.455394036e-01 -4.455394036e-01 4.40 -4.384209349e-01 -4.384209349e-01 4.42 -4.313881549e-01 -4.313881549e-01 4.44 -4.244378224e-01 -4.244378224e-01 4.46 -4.175677901e-01 -4.175677901e-01 4.48 -4.107736929e-01 -4.107736929e-01 4.50 -4.040998381e-01 -4.040998381e-01 4.52 -3.975034480e-01 -3.975034480e-01 4.54 -3.909633265e-01 -3.909633265e-01 4.56 -3.844783619e-01 -3.844783619e-01 4.58 -3.780478285e-01 -3.780478285e-01 4.60 -3.716705438e-01 -3.716705438e-01 4.62 -3.653447159e-01 -3.653447159e-01 4.64 -3.590650607e-01 -3.590650607e-01 4.66 -3.528349215e-01 -3.528349215e-01 4.68 -3.466525583e-01 -3.466525583e-01 4.70 -3.405161526e-01 -3.405161526e-01 4.72 -3.344238223e-01 -3.344238223e-01 4.74 -3.283736387e-01 -3.283736387e-01 4.76 -3.223636432e-01 -3.223636432e-01 4.78 -3.163918649e-01 -3.163918649e-01 4.80 -3.104563391e-01 -3.104563391e-01 4.82 -3.045551255e-01 -3.045551255e-01 4.84 -2.986863281e-01 -2.986863281e-01 4.86 -2.928481139e-01 -2.928481139e-01 4.88 -2.871007505e-01 -2.871007505e-01 4.90 -2.815074986e-01 -2.815074986e-01 4.92 -2.759147700e-01 -2.759147700e-01 4.94 -2.703476887e-01 -2.703476887e-01 4.96 -2.647934787e-01 -2.647934787e-01 4.98 -2.592380542e-01 -2.592380542e-01 5.00 -2.536832773e-01 -2.536832773e-01 5.02 -2.481309046e-01 -2.481309046e-01 5.04 -2.425826671e-01 -2.425826671e-01 5.06 -2.370403027e-01 -2.370403027e-01 5.08 -2.315055850e-01 -2.315055850e-01 5.10 -2.259803496e-01 -2.259803496e-01 5.12 -2.204665164e-01 -2.204665164e-01 5.14 -2.149661090e-01 -2.149661090e-01 5.16 -2.094812701e-01 -2.094812701e-01 5.18 -2.040142740e-01 -2.040142740e-01 5.20 -1.985675358e-01 -1.985675358e-01 5.22 -1.931436165e-01 -1.931436165e-01 5.24 -1.877452254e-01 -1.877452254e-01 5.26 -1.823752198e-01 -1.823752198e-01 5.28 -1.770366008e-01 -1.770366008e-01 5.30 -1.717325071e-01 -1.717325071e-01 5.32 -1.664662057e-01 -1.664662057e-01 5.34 -1.612410805e-01 -1.612410805e-01 5.36 -1.560606188e-01 -1.560606188e-01 5.38 -1.509283954e-01 -1.509283954e-01 5.40 -1.458480557e-01 -1.458480557e-01 5.42 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