# 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 = CsLi2Rb # 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 1.704030645e+03 1.704030645e+03 1.22 nan nan 1.24 1.487002727e+03 1.487002727e+03 1.26 1.390189743e+03 1.390189743e+03 1.28 1.300327372e+03 1.300327372e+03 1.30 1.216852545e+03 1.216852545e+03 1.32 1.139257251e+03 1.139257251e+03 1.34 1.067076455e+03 1.067076455e+03 1.36 9.998846935e+02 9.998846935e+02 1.38 9.372982028e+02 9.372982028e+02 1.40 8.789632540e+02 8.789632540e+02 1.42 8.245562542e+02 8.245562542e+02 1.44 7.737838515e+02 7.737838515e+02 1.46 7.263769269e+02 7.263769269e+02 1.48 6.820878659e+02 6.820878659e+02 1.50 6.406894038e+02 6.406894038e+02 1.52 6.019714043e+02 6.019714043e+02 1.54 5.657446231e+02 5.657446231e+02 1.56 5.318335617e+02 5.318335617e+02 1.58 5.000753333e+02 5.000753333e+02 1.60 4.703192054e+02 4.703192054e+02 1.62 4.424280162e+02 4.424280162e+02 1.64 4.162720794e+02 4.162720794e+02 1.66 3.917354840e+02 3.917354840e+02 1.68 3.687087149e+02 3.687087149e+02 1.70 3.470911608e+02 3.470911608e+02 1.72 3.267888048e+02 3.267888048e+02 1.74 3.077155404e+02 3.077155404e+02 1.76 2.897903213e+02 2.897903213e+02 1.78 2.729387226e+02 2.729387226e+02 1.80 2.570925287e+02 2.570925287e+02 1.82 2.421873502e+02 2.421873502e+02 1.84 2.281643942e+02 2.281643942e+02 1.86 2.149679412e+02 2.149679412e+02 1.88 2.025464072e+02 2.025464072e+02 1.90 1.908519632e+02 1.908519632e+02 1.92 1.798397513e+02 1.798397513e+02 1.94 1.694679882e+02 1.694679882e+02 1.96 1.596974926e+02 1.596974926e+02 1.98 1.504907014e+02 1.504907014e+02 2.00 1.418154621e+02 1.418154621e+02 2.02 1.336394855e+02 1.336394855e+02 2.04 1.259329517e+02 1.259329517e+02 2.06 1.186675591e+02 1.186675591e+02 2.08 1.118171578e+02 1.118171578e+02 2.10 1.053572328e+02 1.053572328e+02 2.12 9.926457518e+01 9.926457518e+01 2.14 9.351737951e+01 9.351737951e+01 2.16 8.809473125e+01 8.809473125e+01 2.18 8.297830152e+01 8.297830152e+01 2.20 7.815013789e+01 7.815013789e+01 2.22 7.359337110e+01 7.359337110e+01 2.24 6.929192367e+01 6.929192367e+01 2.26 6.523131274e+01 6.523131274e+01 2.28 6.139825826e+01 6.139825826e+01 2.30 5.777984552e+01 5.777984552e+01 2.32 5.436398741e+01 5.436398741e+01 2.34 5.113937867e+01 5.113937867e+01 2.36 4.809490676e+01 4.809490676e+01 2.38 4.522125223e+01 4.522125223e+01 2.40 4.250914217e+01 4.250914217e+01 2.42 3.994976180e+01 3.994976180e+01 2.44 3.753480468e+01 3.753480468e+01 2.46 3.525617988e+01 3.525617988e+01 2.48 3.310678041e+01 3.310678041e+01 2.50 3.107959090e+01 3.107959090e+01 2.52 2.916792800e+01 2.916792800e+01 2.54 2.736545089e+01 2.736545089e+01 2.56 2.566613905e+01 2.566613905e+01 2.58 2.406427340e+01 2.406427340e+01 2.60 2.255430603e+01 2.255430603e+01 2.62 2.113113045e+01 2.113113045e+01 2.64 1.978966080e+01 1.978966080e+01 2.66 1.852546599e+01 1.852546599e+01 2.68 1.733391678e+01 1.733391678e+01 2.70 1.621129508e+01 1.621129508e+01 2.72 1.515356402e+01 1.515356402e+01 2.74 1.415695443e+01 1.415695443e+01 2.76 1.321789283e+01 1.321789283e+01 2.78 1.233300897e+01 1.233300897e+01 2.80 1.149912954e+01 1.149912954e+01 2.82 1.071326855e+01 1.071326855e+01 2.84 9.972618036e+00 9.972618036e+00 2.86 9.274539165e+00 9.274539165e+00 2.88 8.616553473e+00 8.616553473e+00 2.90 7.996334459e+00 7.996334459e+00 2.92 7.411699389e+00 7.411699389e+00 2.94 6.860601336e+00 6.860601336e+00 2.96 6.341121466e+00 6.341121466e+00 2.98 5.851461556e+00 5.851461556e+00 3.00 5.389936762e+00 5.389936762e+00 3.02 4.954968639e+00 4.954968639e+00 3.04 4.544951110e+00 4.544951110e+00 3.06 4.158623348e+00 4.158623348e+00 3.08 3.794721506e+00 3.794721506e+00 3.10 3.452022165e+00 3.452022165e+00 3.12 3.129378531e+00 3.129378531e+00 3.14 2.825715012e+00 2.825715012e+00 3.16 2.540022087e+00 2.540022087e+00 3.18 2.271332203e+00 2.271332203e+00 3.20 2.018754405e+00 2.018754405e+00 3.22 1.781358180e+00 1.781358180e+00 3.24 1.558407081e+00 1.558407081e+00 3.26 1.349270223e+00 1.349270223e+00 3.28 1.153230762e+00 1.153230762e+00 3.30 9.696126805e-01 9.696126805e-01 3.32 7.977774949e-01 7.977774949e-01 3.34 6.371212320e-01 6.371212320e-01 3.36 4.870716739e-01 4.870716739e-01 3.38 3.470858564e-01 3.470858564e-01 3.40 2.166177493e-01 2.166177493e-01 3.42 9.517607553e-02 9.517607553e-02 3.44 -1.765937640e-02 -1.765937640e-02 3.46 -1.223389157e-01 -1.223389157e-01 3.48 -2.192920339e-01 -2.192920339e-01 3.50 -3.090844298e-01 -3.090844298e-01 3.52 -3.921310266e-01 -3.921310266e-01 3.54 -4.685500619e-01 -4.685500619e-01 3.56 -5.387144644e-01 -5.387144644e-01 3.58 -6.029795167e-01 -6.029795167e-01 3.60 -6.616838282e-01 -6.616838282e-01 3.62 -7.151501898e-01 -7.151501898e-01 3.64 -7.636863231e-01 -7.636863231e-01 3.66 -8.075855363e-01 -8.075855363e-01 3.68 -8.471273013e-01 -8.471273013e-01 3.70 -8.825777631e-01 -8.825777631e-01 3.72 -9.143513766e-01 -9.143513766e-01 3.74 -9.425355187e-01 -9.425355187e-01 3.76 -9.673170504e-01 -9.673170504e-01 3.78 -9.889183888e-01 -9.889183888e-01 3.80 -1.007549852e+00 -1.007549852e+00 3.82 -1.023410080e+00 -1.023410080e+00 3.84 -1.036713914e+00 -1.036713914e+00 3.86 -1.047606242e+00 -1.047606242e+00 3.88 -1.056250536e+00 -1.056250536e+00 3.90 -1.062804303e+00 -1.062804303e+00 3.92 -1.067415156e+00 -1.067415156e+00 3.94 -1.070221286e+00 -1.070221286e+00 3.96 -1.071351928e+00 -1.071351928e+00 3.98 -1.070927825e+00 -1.070927825e+00 4.00 -1.069061692e+00 -1.069061692e+00 4.02 -1.065858668e+00 -1.065858668e+00 4.04 -1.061416763e+00 -1.061416763e+00 4.06 -1.055827301e+00 -1.055827301e+00 4.08 -1.049175345e+00 -1.049175345e+00 4.10 -1.041540110e+00 -1.041540110e+00 4.12 -1.032995371e+00 -1.032995371e+00 4.14 -1.023609846e+00 -1.023609846e+00 4.16 -1.013447567e+00 -1.013447567e+00 4.18 -1.002568234e+00 -1.002568234e+00 4.20 -9.910275507e-01 -9.910275507e-01 4.22 -9.788775430e-01 -9.788775430e-01 4.24 -9.661668580e-01 -9.661668580e-01 4.26 -9.529410458e-01 -9.529410458e-01 4.28 -9.392428229e-01 -9.392428229e-01 4.30 -9.251123182e-01 -9.251123182e-01 4.32 -9.105873015e-01 -9.105873015e-01 4.34 -8.957033954e-01 -8.957033954e-01 4.36 -8.804942715e-01 -8.804942715e-01 4.38 -8.649918310e-01 -8.649918310e-01 4.40 -8.492263702e-01 -8.492263702e-01 4.42 -8.332267322e-01 -8.332267322e-01 4.44 -8.170204450e-01 -8.170204450e-01 4.46 -8.006338466e-01 -8.006338466e-01 4.48 -7.840921976e-01 -7.840921976e-01 4.50 -7.674670078e-01 -7.674670078e-01 4.52 -7.507417177e-01 -7.507417177e-01 4.54 -7.339204506e-01 -7.339204506e-01 4.56 -7.170268589e-01 -7.170268589e-01 4.58 -7.000836634e-01 -7.000836634e-01 4.60 -6.831127280e-01 -6.831127280e-01 4.62 -6.661351239e-01 -6.661351239e-01 4.64 -6.491711834e-01 -6.491711834e-01 4.66 -6.322405436e-01 -6.322405436e-01 4.68 -6.153621809e-01 -6.153621809e-01 4.70 -5.985544366e-01 -5.985544366e-01 4.72 -5.818350342e-01 -5.818350342e-01 4.74 -5.652210897e-01 -5.652210897e-01 4.76 -5.487291149e-01 -5.487291149e-01 4.78 -5.323750155e-01 -5.323750155e-01 4.80 -5.161740840e-01 -5.161740840e-01 4.82 -5.001409890e-01 -5.001409890e-01 4.84 -4.842897611e-01 -4.842897611e-01 4.86 -4.686337780e-01 -4.686337780e-01 4.88 -4.531857462e-01 -4.531857462e-01 4.90 -4.379576849e-01 -4.379576849e-01 4.92 -4.229609080e-01 -4.229609080e-01 4.94 -4.082060090e-01 -4.082060090e-01 4.96 -3.937028463e-01 -3.937028463e-01 4.98 -3.794605317e-01 -3.794605317e-01 5.00 -3.654874213e-01 -3.654874213e-01 5.02 -3.517911091e-01 -3.517911091e-01 5.04 -3.383784247e-01 -3.383784247e-01 5.06 -3.252554341e-01 -3.252554341e-01 5.08 -3.124274441e-01 -3.124274441e-01 5.10 -2.998990108e-01 -2.998990108e-01 5.12 -2.876739510e-01 -2.876739510e-01 5.14 -2.757553579e-01 -2.757553579e-01 5.16 -2.641456190e-01 -2.641456190e-01 5.18 -2.528464381e-01 -2.528464381e-01 5.20 -2.418588593e-01 -2.418588593e-01 5.22 -2.311832931e-01 -2.311832931e-01 5.24 -2.208250586e-01 -2.208250586e-01 5.26 -2.108445232e-01 -2.108445232e-01 5.28 -2.011636015e-01 -2.011636015e-01 5.30 -1.917815907e-01 -1.917815907e-01 5.32 -1.826972076e-01 -1.826972076e-01 5.34 -1.739086266e-01 -1.739086266e-01 5.36 -1.654135194e-01 -1.654135194e-01 5.38 -1.572090940e-01 -1.572090940e-01 5.40 -1.492921332e-01 -1.492921332e-01 5.42 -1.416590310e-01 -1.416590310e-01 5.44 -1.343058286e-01 -1.343058286e-01 5.46 -1.272282476e-01 -1.272282476e-01 5.48 -1.204217228e-01 -1.204217228e-01 5.50 -1.138814319e-01 -1.138814319e-01 5.52 -1.076023243e-01 -1.076023243e-01 5.54 -1.015791477e-01 -1.015791477e-01 5.56 -9.580647271e-02 -9.580647271e-02 5.58 -9.027871595e-02 -9.027871595e-02 5.60 -8.499016139e-02 -8.499016139e-02 5.62 -7.993498000e-02 -7.993498000e-02 5.64 -7.510724797e-02 -7.510724797e-02 5.66 -7.050096352e-02 -7.050096352e-02 5.68 -6.611006246e-02 -6.611006246e-02 5.70 -6.192843260e-02 -6.192843260e-02 5.72 -5.794992716e-02 -5.794992716e-02 5.74 -5.416837727e-02 -5.416837727e-02 5.76 -5.057760368e-02 -5.057760368e-02 5.78 -4.717142786e-02 -4.717142786e-02 5.80 -4.394368240e-02 -4.394368240e-02 5.82 -4.088822101e-02 -4.088822101e-02 5.84 -3.799892803e-02 -3.799892803e-02 5.86 -3.526972760e-02 -3.526972760e-02 5.88 -3.270285634e-02 -3.270285634e-02 5.90 -3.030612568e-02 -3.030612568e-02 5.92 -2.804646261e-02 -2.804646261e-02 5.94 -2.591871400e-02 -2.591871400e-02 5.96 -2.391773150e-02 -2.391773150e-02 5.98 -2.203838585e-02 -2.203838585e-02 6.00 -2.027558060e-02 -2.027558060e-02