# 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 = Cl2CsK # 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 2.587836302e+05 2.587836302e+05 1.32 nan nan 1.34 nan nan 1.36 1.505768684e+05 1.505768684e+05 1.38 1.263716621e+05 1.263716621e+05 1.40 1.063222080e+05 1.063222080e+05 1.42 8.967006941e+04 8.967006941e+04 1.44 7.580356179e+04 7.580356179e+04 1.46 6.422719158e+04 6.422719158e+04 1.48 5.453879726e+04 5.453879726e+04 1.50 4.641124837e+04 4.641124837e+04 1.52 3.957692369e+04 3.957692369e+04 1.54 3.381705826e+04 3.381705826e+04 1.56 2.895210390e+04 2.895210390e+04 1.58 2.483399300e+04 2.483399300e+04 1.60 2.134098977e+04 2.134098977e+04 1.62 1.837222113e+04 1.837222113e+04 1.64 1.584393801e+04 1.584393801e+04 1.66 1.368666311e+04 1.368666311e+04 1.68 1.184247660e+04 1.184247660e+04 1.70 1.026308890e+04 1.026308890e+04 1.72 8.908101376e+03 8.908101376e+03 1.74 7.743610488e+03 7.743610488e+03 1.76 6.741160384e+03 6.741160384e+03 1.78 5.876754757e+03 5.876754757e+03 1.80 5.130171808e+03 5.130171808e+03 1.82 4.484393857e+03 4.484393857e+03 1.84 3.924954082e+03 3.924954082e+03 1.86 3.439597807e+03 3.439597807e+03 1.88 3.017877737e+03 3.017877737e+03 1.90 2.650959324e+03 2.650959324e+03 1.92 2.331303171e+03 2.331303171e+03 1.94 2.052458024e+03 2.052458024e+03 1.96 1.808880579e+03 1.808880579e+03 1.98 1.595838681e+03 1.595838681e+03 2.00 1.409270320e+03 1.409270320e+03 2.02 1.245686039e+03 1.245686039e+03 2.04 1.102092527e+03 1.102092527e+03 2.06 9.759082211e+02 9.759082211e+02 2.08 8.649081655e+02 8.649081655e+02 2.10 7.671479528e+02 7.671479528e+02 2.12 6.809330985e+02 6.809330985e+02 2.14 6.048402098e+02 6.048402098e+02 2.16 5.376158012e+02 5.376158012e+02 2.18 4.781672331e+02 4.781672331e+02 2.20 4.255457945e+02 4.255457945e+02 2.22 3.789218875e+02 3.789218875e+02 2.24 3.375742777e+02 3.375742777e+02 2.26 3.008758889e+02 3.008758889e+02 2.28 2.682629211e+02 2.682629211e+02 2.30 2.392624399e+02 2.392624399e+02 2.32 2.134564965e+02 2.134564965e+02 2.34 1.904746824e+02 1.904746824e+02 2.36 1.699936868e+02 1.699936868e+02 2.38 1.517280151e+02 1.517280151e+02 2.40 1.354265241e+02 1.354265241e+02 2.42 1.208686538e+02 1.208686538e+02 2.44 1.078596697e+02 1.078596697e+02 2.46 9.622779912e+01 9.622779912e+01 2.48 8.581865303e+01 8.581865303e+01 2.50 7.650284509e+01 7.650284509e+01 2.52 6.816031144e+01 6.816031144e+01 2.54 6.068562855e+01 6.068562855e+01 2.56 5.398443158e+01 5.398443158e+01 2.58 4.797547939e+01 4.797547939e+01 2.60 4.258564120e+01 4.258564120e+01 2.62 3.774974847e+01 3.774974847e+01 2.64 3.340980433e+01 3.340980433e+01 2.66 2.951410952e+01 2.951410952e+01 2.68 2.601691141e+01 2.601691141e+01 2.70 2.287698391e+01 2.287698391e+01 2.72 2.005748162e+01 2.005748162e+01 2.74 1.752312902e+01 1.752312902e+01 2.76 1.524581744e+01 1.524581744e+01 2.78 1.320153331e+01 1.320153331e+01 2.80 1.136675433e+01 1.136675433e+01 2.82 9.720383199e+00 9.720383199e+00 2.84 8.243773024e+00 8.243773024e+00 2.86 6.919206909e+00 6.919206909e+00 2.88 5.732053107e+00 5.732053107e+00 2.90 4.668756880e+00 4.668756880e+00 2.92 3.717074331e+00 3.717074331e+00 2.94 2.866241083e+00 2.866241083e+00 2.96 2.106137790e+00 2.106137790e+00 2.98 1.427916207e+00 1.427916207e+00 3.00 8.236503324e-01 8.236503324e-01 3.02 2.862480092e-01 2.862480092e-01 3.04 -1.907547317e-01 -1.907547317e-01 3.06 -6.131319900e-01 -6.131319900e-01 3.08 -9.860742721e-01 -9.860742721e-01 3.10 -1.314224313e+00 -1.314224313e+00 3.12 -1.602517812e+00 -1.602517812e+00 3.14 -1.854761492e+00 -1.854761492e+00 3.16 -2.073439389e+00 -2.073439389e+00 3.18 -2.261712213e+00 -2.261712213e+00 3.20 -2.422455310e+00 -2.422455310e+00 3.22 -2.558284970e+00 -2.558284970e+00 3.24 -2.671586616e+00 -2.671586616e+00 3.26 -2.764539541e+00 -2.764539541e+00 3.28 -2.839119455e+00 -2.839119455e+00 3.30 -2.897502234e+00 -2.897502234e+00 3.32 -2.941032519e+00 -2.941032519e+00 3.34 -2.971229608e+00 -2.971229608e+00 3.36 -2.989472600e+00 -2.989472600e+00 3.38 -2.997082837e+00 -2.997082837e+00 3.40 -2.995284506e+00 -2.995284506e+00 3.42 -2.985189661e+00 -2.985189661e+00 3.44 -2.967829243e+00 -2.967829243e+00 3.46 -2.944129532e+00 -2.944129532e+00 3.48 -2.914945456e+00 -2.914945456e+00 3.50 -2.881054873e+00 -2.881054873e+00 3.52 -2.843162873e+00 -2.843162873e+00 3.54 -2.801905787e+00 -2.801905787e+00 3.56 -2.757855024e+00 -2.757855024e+00 3.58 -2.711520818e+00 -2.711520818e+00 3.60 -2.663471374e+00 -2.663471374e+00 3.62 -2.613972696e+00 -2.613972696e+00 3.64 -2.563371149e+00 -2.563371149e+00 3.66 -2.511972930e+00 -2.511972930e+00 3.68 -2.460041589e+00 -2.460041589e+00 3.70 -2.407801960e+00 -2.407801960e+00 3.72 -2.355672611e+00 -2.355672611e+00 3.74 -2.303627087e+00 -2.303627087e+00 3.76 -2.251711532e+00 -2.251711532e+00 3.78 -2.200033219e+00 -2.200033219e+00 3.80 -2.148684778e+00 -2.148684778e+00 3.82 -2.097747110e+00 -2.097747110e+00 3.84 -2.047306511e+00 -2.047306511e+00 3.86 -1.997377790e+00 -1.997377790e+00 3.88 -1.947993058e+00 -1.947993058e+00 3.90 -1.899182550e+00 -1.899182550e+00 3.92 -1.850970460e+00 -1.850970460e+00 3.94 -1.803374171e+00 -1.803374171e+00 3.96 -1.756406911e+00 -1.756406911e+00 3.98 -1.710078703e+00 -1.710078703e+00 4.00 -1.664397111e+00 -1.664397111e+00 4.02 -1.619367843e+00 -1.619367843e+00 4.04 -1.575456327e+00 -1.575456327e+00 4.06 -1.532164652e+00 -1.532164652e+00 4.08 -1.489436242e+00 -1.489436242e+00 4.10 -1.447290687e+00 -1.447290687e+00 4.12 -1.405743858e+00 -1.405743858e+00 4.14 -1.364808294e+00 -1.364808294e+00 4.16 -1.324493541e+00 -1.324493541e+00 4.18 -1.284806485e+00 -1.284806485e+00 4.20 -1.245751650e+00 -1.245751650e+00 4.22 -1.207331483e+00 -1.207331483e+00 4.24 -1.169546619e+00 -1.169546619e+00 4.26 -1.132396142e+00 -1.132396142e+00 4.28 -1.095877822e+00 -1.095877822e+00 4.30 -1.059988354e+00 -1.059988354e+00 4.32 -1.024730329e+00 -1.024730329e+00 4.34 -9.901409246e-01 -9.901409246e-01 4.36 -9.561551848e-01 -9.561551848e-01 4.38 -9.227694136e-01 -9.227694136e-01 4.40 -8.899796630e-01 -8.899796630e-01 4.42 -8.577819333e-01 -8.577819333e-01 4.44 -8.261785363e-01 -8.261785363e-01 4.46 -7.951662417e-01 -7.951662417e-01 4.48 -7.647338849e-01 -7.647338849e-01 4.50 -7.348792214e-01 -7.348792214e-01 4.52 -7.056007524e-01 -7.056007524e-01 4.54 -6.768978281e-01 -6.768978281e-01 4.56 -6.487707279e-01 -6.487707279e-01 4.58 -6.212207150e-01 -6.212207150e-01 4.60 -5.942500644e-01 -5.942500644e-01 4.62 -5.678615567e-01 -5.678615567e-01 4.64 -5.420552070e-01 -5.420552070e-01 4.66 -5.168414533e-01 -5.168414533e-01 4.68 -4.922248989e-01 -4.922248989e-01 4.70 -4.682141176e-01 -4.682141176e-01 4.72 -4.448164656e-01 -4.448164656e-01 4.74 -4.220397804e-01 -4.220397804e-01 4.76 -3.998922137e-01 -3.998922137e-01 4.78 -3.783820493e-01 -3.783820493e-01 4.80 -3.575175111e-01 -3.575175111e-01 4.82 -3.373065544e-01 -3.373065544e-01 4.84 -3.177564008e-01 -3.177564008e-01 4.86 -2.988742059e-01 -2.988742059e-01 4.88 -2.806822286e-01 -2.806822286e-01 4.90 -2.631814406e-01 -2.631814406e-01 4.92 -2.463590899e-01 -2.463590899e-01 4.94 -2.302179015e-01 -2.302179015e-01 4.96 -2.147590395e-01 -2.147590395e-01 4.98 -1.999819926e-01 -1.999819926e-01 5.00 -1.858844841e-01 -1.858844841e-01 5.02 -1.724624062e-01 -1.724624062e-01 5.04 -1.597097830e-01 -1.597097830e-01 5.06 -1.476187594e-01 -1.476187594e-01 5.08 -1.361796173e-01 -1.361796173e-01 5.10 -1.253808183e-01 -1.253808183e-01 5.12 -1.152090715e-01 -1.152090715e-01 5.14 -1.056494234e-01 -1.056494234e-01 5.16 -9.668537034e-02 -9.668537034e-02 5.18 -8.829898792e-02 -8.829898792e-02 5.20 -8.047107662e-02 -8.047107662e-02 5.22 -7.318131971e-02 -7.318131971e-02 5.24 -6.640845046e-02 -6.640845046e-02 5.26 -6.013042540e-02 -6.013042540e-02 5.28 -5.432460064e-02 -5.432460064e-02 5.30 -4.896790805e-02 -4.896790805e-02 5.32 -4.403702849e-02 -4.403702849e-02 5.34 -3.950855961e-02 -3.950855961e-02 5.36 -3.535917569e-02 -3.535917569e-02 5.38 -3.156577768e-02 -3.156577768e-02 5.40 -2.810563167e-02 -2.810563167e-02 5.42 -2.495649452e-02 -2.495649452e-02 5.44 -2.210747542e-02 -2.210747542e-02 5.46 -1.958170334e-02 -1.958170334e-02 5.48 -1.729519834e-02 -1.729519834e-02 5.50 -1.522958868e-02 -1.522958868e-02 5.52 -1.336736955e-02 -1.336736955e-02 5.54 -1.169189213e-02 -1.169189213e-02 5.56 -1.018739684e-02 -1.018739684e-02 5.58 -8.839034010e-03 -8.839034010e-03 5.60 -7.632872740e-03 -7.632872740e-03 5.62 -6.555899329e-03 -6.555899329e-03 5.64 -5.596006326e-03 -5.596006326e-03 5.66 -4.741973486e-03 -4.741973486e-03 5.68 -3.983441857e-03 -3.983441857e-03 5.70 -3.421257721e-03 -3.421257721e-03 5.72 -3.000202190e-03 -3.000202190e-03 5.74 -2.619799970e-03 -2.619799970e-03 5.76 -2.283371808e-03 -2.283371808e-03 5.78 -2.001876642e-03 -2.001876642e-03 5.80 -1.746634521e-03 -1.746634521e-03 5.82 -1.515511396e-03 -1.515511396e-03 5.84 -1.306519062e-03 -1.306519062e-03 5.86 -1.117808013e-03 -1.117808013e-03 5.88 -9.476603740e-04 -9.476603740e-04 5.90 -7.944829121e-04 -7.944829121e-04 5.92 -6.568001867e-04 -6.568001867e-04 5.94 -5.332478398e-04 -5.332478398e-04 5.96 -4.225660614e-04 -4.225660614e-04 5.98 -3.409410792e-04 -3.409410792e-04 6.00 -3.164655915e-04 -3.164655915e-04