# 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 = Cl2FRb # 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 1.966150696e+06 1.966150696e+06 1.32 nan nan 1.34 1.235334394e+06 1.235334394e+06 1.36 9.842421787e+05 9.842421787e+05 1.38 7.867721480e+05 7.867721480e+05 1.40 6.309330777e+05 6.309330777e+05 1.42 5.075330330e+05 5.075330330e+05 1.44 4.094991906e+05 4.094991906e+05 1.46 3.313689920e+05 3.313689920e+05 1.48 2.689087658e+05 2.689087658e+05 1.50 2.188254320e+05 2.188254320e+05 1.52 1.785487414e+05 1.785487414e+05 1.54 1.460661711e+05 1.460661711e+05 1.56 1.197969478e+05 1.197969478e+05 1.58 9.849517522e+04 9.849517522e+04 1.60 8.117608340e+04 8.117608340e+04 1.62 6.705891988e+04 6.705891988e+04 1.64 5.552310242e+04 5.552310242e+04 1.66 4.607372046e+04 4.607372046e+04 1.68 3.831506827e+04 3.831506827e+04 1.70 3.192994977e+04 3.192994977e+04 1.72 2.666335870e+04 2.666335870e+04 1.74 2.230979806e+04 2.230979806e+04 1.76 1.870327921e+04 1.870327921e+04 1.78 1.570937544e+04 1.570937544e+04 1.80 1.321896637e+04 1.321896637e+04 1.82 1.114324210e+04 1.114324210e+04 1.84 9.409787008e+03 9.409787008e+03 1.86 7.959427337e+03 7.959427337e+03 1.88 6.743702330e+03 6.743702330e+03 1.90 5.722822185e+03 5.722822185e+03 1.92 4.864042945e+03 4.864042945e+03 1.94 4.140389013e+03 4.140389013e+03 1.96 3.529577860e+03 3.529577860e+03 1.98 3.013169785e+03 3.013169785e+03 2.00 2.575871200e+03 2.575871200e+03 2.02 2.205002324e+03 2.205002324e+03 2.04 1.889989058e+03 1.889989058e+03 2.06 1.622021760e+03 1.622021760e+03 2.08 1.393744833e+03 1.393744833e+03 2.10 1.199003925e+03 1.199003925e+03 2.12 1.032641852e+03 1.032641852e+03 2.14 8.903324983e+02 8.903324983e+02 2.16 7.684397175e+02 7.684397175e+02 2.18 6.639011802e+02 6.639011802e+02 2.20 5.741289617e+02 5.741289617e+02 2.22 4.969366144e+02 4.969366144e+02 2.24 4.304882387e+02 4.304882387e+02 2.26 3.732212385e+02 3.732212385e+02 2.28 3.238107976e+02 3.238107976e+02 2.30 2.811320207e+02 2.811320207e+02 2.32 2.442281165e+02 2.442281165e+02 2.34 2.122828143e+02 2.122828143e+02 2.36 1.846041333e+02 1.846041333e+02 2.38 1.605984685e+02 1.605984685e+02 2.40 1.397586528e+02 1.397586528e+02 2.42 1.216497469e+02 1.216497469e+02 2.44 1.059017084e+02 1.059017084e+02 2.46 9.219554814e+01 9.219554814e+01 2.48 8.025753464e+01 8.025753464e+01 2.50 6.985207097e+01 6.985207097e+01 2.52 6.077536457e+01 6.077536457e+01 2.54 5.285391665e+01 5.285391665e+01 2.56 4.593549172e+01 4.593549172e+01 2.58 3.989108606e+01 3.989108606e+01 2.60 3.460803379e+01 3.460803379e+01 2.62 2.998919396e+01 2.998919396e+01 2.64 2.594905665e+01 2.594905665e+01 2.66 2.241403884e+01 2.241403884e+01 2.68 1.932018380e+01 1.932018380e+01 2.70 1.661200513e+01 1.661200513e+01 2.72 1.424105390e+01 1.424105390e+01 2.74 1.216513439e+01 1.216513439e+01 2.76 1.034743304e+01 1.034743304e+01 2.78 8.755804789e+00 8.755804789e+00 2.80 7.362161001e+00 7.362161001e+00 2.82 6.141943709e+00 6.141943709e+00 2.84 5.073673312e+00 5.073673312e+00 2.86 4.138295022e+00 4.138295022e+00 2.88 3.319696502e+00 3.319696502e+00 2.90 2.603506183e+00 2.603506183e+00 2.92 1.977131772e+00 1.977131772e+00 2.94 1.429604221e+00 1.429604221e+00 2.96 9.505266165e-01 9.505266165e-01 2.98 5.319524181e-01 5.319524181e-01 3.00 1.668631122e-01 1.668631122e-01 3.02 -1.510036268e-01 -1.510036268e-01 3.04 -4.272587923e-01 -4.272587923e-01 3.06 -6.667991899e-01 -6.667991899e-01 3.08 -8.739012986e-01 -8.739012986e-01 3.10 -1.052308581e+00 -1.052308581e+00 3.12 -1.205350050e+00 -1.205350050e+00 3.14 -1.335816550e+00 -1.335816550e+00 3.16 -1.446231749e+00 -1.446231749e+00 3.18 -1.538839628e+00 -1.538839628e+00 3.20 -1.615607307e+00 -1.615607307e+00 3.22 -1.678252252e+00 -1.678252252e+00 3.24 -1.728333972e+00 -1.728333972e+00 3.26 -1.767248165e+00 -1.767248165e+00 3.28 -1.796244590e+00 -1.796244590e+00 3.30 -1.817475370e+00 -1.817475370e+00 3.32 -1.830939066e+00 -1.830939066e+00 3.34 -1.837309677e+00 -1.837309677e+00 3.36 -1.837493376e+00 -1.837493376e+00 3.38 -1.832311243e+00 -1.832311243e+00 3.40 -1.822507857e+00 -1.822507857e+00 3.42 -1.808758433e+00 -1.808758433e+00 3.44 -1.791674750e+00 -1.791674750e+00 3.46 -1.771810067e+00 -1.771810067e+00 3.48 -1.749663240e+00 -1.749663240e+00 3.50 -1.725690514e+00 -1.725690514e+00 3.52 -1.700292813e+00 -1.700292813e+00 3.54 -1.673835336e+00 -1.673835336e+00 3.56 -1.646620800e+00 -1.646620800e+00 3.58 -1.618905522e+00 -1.618905522e+00 3.60 -1.590924749e+00 -1.590924749e+00 3.62 -1.562878591e+00 -1.562878591e+00 3.64 -1.534934591e+00 -1.534934591e+00 3.66 -1.507230362e+00 -1.507230362e+00 3.68 -1.479878251e+00 -1.479878251e+00 3.70 -1.453088921e+00 -1.453088921e+00 3.72 -1.426773235e+00 -1.426773235e+00 3.74 -1.400980861e+00 -1.400980861e+00 3.76 -1.375744638e+00 -1.375744638e+00 3.78 -1.351081747e+00 -1.351081747e+00 3.80 -1.326998982e+00 -1.326998982e+00 3.82 -1.303525563e+00 -1.303525563e+00 3.84 -1.280622671e+00 -1.280622671e+00 3.86 -1.258265127e+00 -1.258265127e+00 3.88 -1.236433363e+00 -1.236433363e+00 3.90 -1.215104929e+00 -1.215104929e+00 3.92 -1.194255604e+00 -1.194255604e+00 3.94 -1.173860301e+00 -1.173860301e+00 3.96 -1.153893759e+00 -1.153893759e+00 3.98 -1.134331054e+00 -1.134331054e+00 4.00 -1.115147951e+00 -1.115147951e+00 4.02 -1.096321128e+00 -1.096321128e+00 4.04 -1.078289656e+00 -1.078289656e+00 4.06 -1.060531242e+00 -1.060531242e+00 4.08 -1.042967107e+00 -1.042967107e+00 4.10 -1.025596391e+00 -1.025596391e+00 4.12 -1.008416135e+00 -1.008416135e+00 4.14 -9.914215083e-01 -9.914215083e-01 4.16 -9.746060150e-01 -9.746060150e-01 4.18 -9.579617002e-01 -9.579617002e-01 4.20 -9.414793418e-01 -9.414793418e-01 4.22 -9.251486733e-01 -9.251486733e-01 4.24 -9.090088323e-01 -9.090088323e-01 4.26 -8.929958133e-01 -8.929958133e-01 4.28 -8.770898085e-01 -8.770898085e-01 4.30 -8.612792808e-01 -8.612792808e-01 4.32 -8.455522319e-01 -8.455522319e-01 4.34 -8.298966425e-01 -8.298966425e-01 4.36 -8.143004195e-01 -8.143004195e-01 4.38 -7.987516250e-01 -7.987516250e-01 4.40 -7.832386714e-01 -7.832386714e-01 4.42 -7.677504953e-01 -7.677504953e-01 4.44 -7.522767250e-01 -7.522767250e-01 4.46 -7.368078421e-01 -7.368078421e-01 4.48 -7.213353351e-01 -7.213353351e-01 4.50 -7.058990694e-01 -7.058990694e-01 4.52 -6.904530102e-01 -6.904530102e-01 4.54 -6.749740152e-01 -6.749740152e-01 4.56 -6.594607145e-01 -6.594607145e-01 4.58 -6.439130763e-01 -6.439130763e-01 4.60 -6.283324976e-01 -6.283324976e-01 4.62 -6.127217528e-01 -6.127217528e-01 4.64 -5.970849896e-01 -5.970849896e-01 4.66 -5.814322753e-01 -5.814322753e-01 4.68 -5.657669565e-01 -5.657669565e-01 4.70 -5.500981739e-01 -5.500981739e-01 4.72 -5.344365253e-01 -5.344365253e-01 4.74 -5.187939847e-01 -5.187939847e-01 4.76 -5.031838003e-01 -5.031838003e-01 4.78 -4.876203708e-01 -4.876203708e-01 4.80 -4.721191053e-01 -4.721191053e-01 4.82 -4.566962673e-01 -4.566962673e-01 4.84 -4.413688075e-01 -4.413688075e-01 4.86 -4.261541873e-01 -4.261541873e-01 4.88 -4.110701980e-01 -4.110701980e-01 4.90 -3.961347782e-01 -3.961347782e-01 4.92 -3.813658323e-01 -3.813658323e-01 4.94 -3.667810548e-01 -3.667810548e-01 4.96 -3.523968806e-01 -3.523968806e-01 4.98 -3.382308601e-01 -3.382308601e-01 5.00 -3.242993471e-01 -3.242993471e-01 5.02 -3.106176199e-01 -3.106176199e-01 5.04 -2.972000357e-01 -2.972000357e-01 5.06 -2.840599356e-01 -2.840599356e-01 5.08 -2.712095670e-01 -2.712095670e-01 5.10 -2.586600243e-01 -2.586600243e-01 5.12 -2.464212080e-01 -2.464212080e-01 5.14 -2.345018000e-01 -2.345018000e-01 5.16 -2.229092568e-01 -2.229092568e-01 5.18 -2.116498153e-01 -2.116498153e-01 5.20 -2.007285145e-01 -2.007285145e-01 5.22 -1.901492265e-01 -1.901492265e-01 5.24 -1.799146992e-01 -1.799146992e-01 5.26 -1.700266056e-01 -1.700266056e-01 5.28 -1.604856001e-01 -1.604856001e-01 5.30 -1.512913785e-01 -1.512913785e-01 5.32 -1.424427414e-01 -1.424427414e-01 5.34 -1.339376577e-01 -1.339376577e-01 5.36 -1.257733291e-01 -1.257733291e-01 5.38 -1.179469048e-01 -1.179469048e-01 5.40 -1.104537731e-01 -1.104537731e-01 5.42 -1.032888565e-01 -1.032888565e-01 5.44 -9.644690756e-02 -9.644690756e-02 5.46 -8.992219431e-02 -8.992219431e-02 5.48 -8.370854708e-02 -8.370854708e-02 5.50 -7.779940147e-02 -7.779940147e-02 5.52 -7.218783773e-02 -7.218783773e-02 5.54 -6.686661703e-02 -6.686661703e-02 5.56 -6.182821467e-02 -6.182821467e-02 5.58 -5.706485090e-02 -5.706485090e-02 5.60 -5.256851974e-02 -5.256851974e-02 5.62 -4.833101620e-02 -4.833101620e-02 5.64 -4.434396237e-02 -4.434396237e-02 5.66 -4.059883277e-02 -4.059883277e-02 5.68 -3.708697933e-02 -3.708697933e-02 5.70 -3.393270798e-02 -3.393270798e-02 5.72 -3.107608666e-02 -3.107608666e-02 5.74 -2.839209106e-02 -2.839209106e-02 5.76 -2.587622722e-02 -2.587622722e-02 5.78 -2.352353602e-02 -2.352353602e-02 5.80 -2.132865363e-02 -2.132865363e-02 5.82 -1.928587205e-02 -1.928587205e-02 5.84 -1.738919881e-02 -1.738919881e-02 5.86 -1.563241552e-02 -1.563241552e-02 5.88 -1.400913438e-02 -1.400913438e-02 5.90 -1.251285238e-02 -1.251285238e-02 5.92 -1.113700264e-02 -1.113700264e-02 5.94 -9.875002493e-03 -9.875002493e-03 5.96 -8.720298073e-03 -8.720298073e-03 5.98 -7.666405172e-03 -7.666405172e-03 6.00 -6.706946164e-03 -6.706946164e-03