# 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 = CsKRb2 # 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 2.508072374e+03 2.508072374e+03 1.30 2.357829634e+03 2.357829634e+03 1.32 2.217656732e+03 2.217656732e+03 1.34 2.086780127e+03 2.086780127e+03 1.36 1.964492338e+03 1.964492338e+03 1.38 1.850145779e+03 1.850145779e+03 1.40 1.743153321e+03 1.743153321e+03 1.42 1.642977409e+03 1.642977409e+03 1.44 1.549124388e+03 1.549124388e+03 1.46 1.461140954e+03 1.461140954e+03 1.48 1.378615072e+03 1.378615072e+03 1.50 1.301165676e+03 1.301165676e+03 1.52 1.228441795e+03 1.228441795e+03 1.54 1.160120111e+03 1.160120111e+03 1.56 1.095903302e+03 1.095903302e+03 1.58 1.035518450e+03 1.035518450e+03 1.60 9.787105876e+02 9.787105876e+02 1.62 9.252439865e+02 9.252439865e+02 1.64 8.748989142e+02 8.748989142e+02 1.66 8.274747507e+02 8.274747507e+02 1.68 7.827846097e+02 7.827846097e+02 1.70 7.406537836e+02 7.406537836e+02 1.72 7.009198485e+02 7.009198485e+02 1.74 6.634335709e+02 6.634335709e+02 1.76 6.280541691e+02 6.280541691e+02 1.78 5.946526745e+02 5.946526745e+02 1.80 5.631090513e+02 5.631090513e+02 1.82 5.333107946e+02 5.333107946e+02 1.84 5.051533055e+02 5.051533055e+02 1.86 4.785390154e+02 4.785390154e+02 1.88 4.533770530e+02 4.533770530e+02 1.90 4.295824472e+02 4.295824472e+02 1.92 4.070752001e+02 4.070752001e+02 1.94 3.857813996e+02 3.857813996e+02 1.96 3.656325020e+02 3.656325020e+02 1.98 3.465634056e+02 3.465634056e+02 2.00 3.285124664e+02 3.285124664e+02 2.02 3.114224451e+02 3.114224451e+02 2.04 2.952400055e+02 2.952400055e+02 2.06 2.799145321e+02 2.799145321e+02 2.08 2.653982502e+02 2.653982502e+02 2.10 2.516462106e+02 2.516462106e+02 2.12 2.386151664e+02 2.386151664e+02 2.14 2.262659682e+02 2.262659682e+02 2.16 2.145617452e+02 2.145617452e+02 2.18 2.034668658e+02 2.034668658e+02 2.20 1.929479995e+02 1.929479995e+02 2.22 1.829735641e+02 1.829735641e+02 2.24 1.735139627e+02 1.735139627e+02 2.26 1.645410917e+02 1.645410917e+02 2.28 1.560285390e+02 1.560285390e+02 2.30 1.479520489e+02 1.479520489e+02 2.32 1.402882843e+02 1.402882843e+02 2.34 1.330152662e+02 1.330152662e+02 2.36 1.261123195e+02 1.261123195e+02 2.38 1.195599910e+02 1.195599910e+02 2.40 1.133398458e+02 1.133398458e+02 2.42 1.074343991e+02 1.074343991e+02 2.44 1.018279627e+02 1.018279627e+02 2.46 9.650518520e+01 9.650518520e+01 2.48 9.145160014e+01 9.145160014e+01 2.50 8.665349205e+01 8.665349205e+01 2.52 8.209797049e+01 8.209797049e+01 2.54 7.777301086e+01 7.777301086e+01 2.56 7.366709615e+01 7.366709615e+01 2.58 6.976924807e+01 6.976924807e+01 2.60 6.606887014e+01 6.606887014e+01 2.62 6.255649456e+01 6.255649456e+01 2.64 5.922303188e+01 5.922303188e+01 2.66 5.605960859e+01 5.605960859e+01 2.68 5.305779624e+01 5.305779624e+01 2.70 5.020951902e+01 5.020951902e+01 2.72 4.750702973e+01 4.750702973e+01 2.74 4.494333480e+01 4.494333480e+01 2.76 4.251149372e+01 4.251149372e+01 2.78 4.020489117e+01 4.020489117e+01 2.80 3.801722238e+01 3.801722238e+01 2.82 3.594247687e+01 3.594247687e+01 2.84 3.397485758e+01 3.397485758e+01 2.86 3.210859778e+01 3.210859778e+01 2.88 3.033871503e+01 3.033871503e+01 2.90 2.866057178e+01 2.866057178e+01 2.92 2.706939555e+01 2.706939555e+01 2.94 2.556065042e+01 2.556065042e+01 2.96 2.413002733e+01 2.413002733e+01 2.98 2.277343494e+01 2.277343494e+01 3.00 2.148699113e+01 2.148699113e+01 3.02 2.026701489e+01 2.026701489e+01 3.04 1.911001853e+01 1.911001853e+01 3.06 1.801268569e+01 1.801268569e+01 3.08 1.697188722e+01 1.697188722e+01 3.10 1.598470039e+01 1.598470039e+01 3.12 1.504833426e+01 1.504833426e+01 3.14 1.416015465e+01 1.416015465e+01 3.16 1.331767664e+01 1.331767664e+01 3.18 1.251851857e+01 1.251851857e+01 3.20 1.176047276e+01 1.176047276e+01 3.22 1.104151604e+01 1.104151604e+01 3.24 1.035968096e+01 1.035968096e+01 3.26 9.713112932e+00 9.713112932e+00 3.28 9.100062905e+00 9.100062905e+00 3.30 8.518880151e+00 8.518880151e+00 3.32 7.968005367e+00 7.968005367e+00 3.34 7.445909586e+00 7.445909586e+00 3.36 6.951258350e+00 6.951258350e+00 3.38 6.482735562e+00 6.482735562e+00 3.40 6.039081879e+00 6.039081879e+00 3.42 5.619100734e+00 5.619100734e+00 3.44 5.221653611e+00 5.221653611e+00 3.46 4.845655776e+00 4.845655776e+00 3.48 4.490072449e+00 4.490072449e+00 3.50 4.153915413e+00 4.153915413e+00 3.52 3.836240023e+00 3.836240023e+00 3.54 3.536142603e+00 3.536142603e+00 3.56 3.252584380e+00 3.252584380e+00 3.58 2.984932949e+00 2.984932949e+00 3.60 2.732416675e+00 2.732416675e+00 3.62 2.494266638e+00 2.494266638e+00 3.64 2.269748200e+00 2.269748200e+00 3.66 2.058159656e+00 2.058159656e+00 3.68 1.858740556e+00 1.858740556e+00 3.70 1.670952455e+00 1.670952455e+00 3.72 1.494195730e+00 1.494195730e+00 3.74 1.327885669e+00 1.327885669e+00 3.76 1.171372628e+00 1.171372628e+00 3.78 1.024058819e+00 1.024058819e+00 3.80 8.856659816e-01 8.856659816e-01 3.82 7.557075209e-01 7.557075209e-01 3.84 6.336961841e-01 6.336961841e-01 3.86 5.192294870e-01 5.192294870e-01 3.88 4.119004386e-01 4.119004386e-01 3.90 3.113213622e-01 3.113213622e-01 3.92 2.171270944e-01 2.171270944e-01 3.94 1.289737972e-01 1.289737972e-01 3.96 4.653778213e-02 4.653778213e-02 3.98 -3.048564582e-02 -3.048564582e-02 4.00 -1.023833219e-01 -1.023833219e-01 4.02 -1.694253266e-01 -1.694253266e-01 4.04 -2.318660578e-01 -2.318660578e-01 4.06 -2.899452646e-01 -2.899452646e-01 4.08 -3.438890384e-01 -3.438890384e-01 4.10 -3.939107593e-01 -3.939107593e-01 4.12 -4.402119912e-01 -4.402119912e-01 4.14 -4.829833270e-01 -4.829833270e-01 4.16 -5.224051790e-01 -5.224051790e-01 4.18 -5.586485156e-01 -5.586485156e-01 4.20 -5.918755429e-01 -5.918755429e-01 4.22 -6.222403324e-01 -6.222403324e-01 4.24 -6.498893952e-01 -6.498893952e-01 4.26 -6.749622054e-01 -6.749622054e-01 4.28 -6.975916736e-01 -6.975916736e-01 4.30 -7.179045749e-01 -7.179045749e-01 4.32 -7.360286794e-01 -7.360286794e-01 4.34 -7.521215626e-01 -7.521215626e-01 4.36 -7.662339963e-01 -7.662339963e-01 4.38 -7.784733977e-01 -7.784733977e-01 4.40 -7.889423751e-01 -7.889423751e-01 4.42 -7.977389613e-01 -7.977389613e-01 4.44 -8.049568299e-01 -8.049568299e-01 4.46 -8.106854909e-01 -8.106854909e-01 4.48 -8.150104675e-01 -8.150104675e-01 4.50 -8.181079086e-01 -8.181079086e-01 4.52 -8.199759190e-01 -8.199759190e-01 4.54 -8.206520442e-01 -8.206520442e-01 4.56 -8.202109526e-01 -8.202109526e-01 4.58 -8.187235180e-01 -8.187235180e-01 4.60 -8.162569860e-01 -8.162569860e-01 4.62 -8.128751336e-01 -8.128751336e-01 4.64 -8.086384208e-01 -8.086384208e-01 4.66 -8.036041382e-01 -8.036041382e-01 4.68 -7.978265475e-01 -7.978265475e-01 4.70 -7.913570191e-01 -7.913570191e-01 4.72 -7.842441651e-01 -7.842441651e-01 4.74 -7.765339683e-01 -7.765339683e-01 4.76 -7.682699091e-01 -7.682699091e-01 4.78 -7.594930888e-01 -7.594930888e-01 4.80 -7.502423512e-01 -7.502423512e-01 4.82 -7.405544011e-01 -7.405544011e-01 4.84 -7.304639213e-01 -7.304639213e-01 4.86 -7.200036863e-01 -7.200036863e-01 4.88 -7.092046748e-01 -7.092046748e-01 4.90 -6.980961793e-01 -6.980961793e-01 4.92 -6.867059130e-01 -6.867059130e-01 4.94 -6.750601136e-01 -6.750601136e-01 4.96 -6.631836452e-01 -6.631836452e-01 4.98 -6.511000953e-01 -6.511000953e-01 5.00 -6.388318693e-01 -6.388318693e-01 5.02 -6.264002804e-01 -6.264002804e-01 5.04 -6.138256354e-01 -6.138256354e-01 5.06 -6.011273164e-01 -6.011273164e-01 5.08 -5.883238564e-01 -5.883238564e-01 5.10 -5.754330115e-01 -5.754330115e-01 5.12 -5.624718263e-01 -5.624718263e-01 5.14 -5.494566949e-01 -5.494566949e-01 5.16 -5.364034158e-01 -5.364034158e-01 5.18 -5.233272412e-01 -5.233272412e-01 5.20 -5.102429208e-01 -5.102429208e-01 5.22 -4.971647399e-01 -4.971647399e-01 5.24 -4.841065518e-01 -4.841065518e-01 5.26 -4.710818052e-01 -4.710818052e-01 5.28 -4.581035659e-01 -4.581035659e-01 5.30 -4.451845338e-01 -4.451845338e-01 5.32 -4.323370553e-01 -4.323370553e-01 5.34 -4.195731309e-01 -4.195731309e-01 5.36 -4.069044195e-01 -4.069044195e-01 5.38 -3.943422381e-01 -3.943422381e-01 5.40 -3.818975590e-01 -3.818975590e-01 5.42 -3.695810039e-01 -3.695810039e-01 5.44 -3.574028354e-01 -3.574028354e-01 5.46 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