# 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 = Cl2IdRb # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 9.698678284e+05 9.698678284e+05 1.42 7.808256662e+05 7.808256662e+05 1.44 6.305077201e+05 6.305077201e+05 1.46 5.106043626e+05 5.106043626e+05 1.48 4.146680491e+05 4.146680491e+05 1.50 3.376793815e+05 3.376793815e+05 1.52 2.757168940e+05 2.757168940e+05 1.54 2.257070048e+05 2.257070048e+05 1.56 1.852334587e+05 1.852334587e+05 1.58 1.523901742e+05 1.523901742e+05 1.60 1.256693690e+05 1.256693690e+05 1.62 1.038747346e+05 1.038747346e+05 1.64 8.605414953e+04 8.605414953e+04 1.66 7.144794477e+04 7.144794477e+04 1.68 5.944827927e+04 5.944827927e+04 1.70 4.956753299e+04 4.956753299e+04 1.72 4.141341024e+04 4.141341024e+04 1.74 3.466955497e+04 3.466955497e+04 1.76 2.908021813e+04 2.908021813e+04 1.78 2.443819062e+04 2.443819062e+04 1.80 2.057517087e+04 2.057517087e+04 1.82 1.735405175e+04 1.735405175e+04 1.84 1.466301089e+04 1.466301089e+04 1.86 1.241059658e+04 1.241059658e+04 1.88 1.052188274e+04 1.052188274e+04 1.90 8.935324163e+03 8.935324163e+03 1.92 7.600213794e+03 7.600213794e+03 1.94 6.474781364e+03 6.474781364e+03 1.96 5.524511865e+03 5.524511865e+03 1.98 4.720839175e+03 4.720839175e+03 2.00 4.040059875e+03 4.040059875e+03 2.02 3.462505235e+03 3.462505235e+03 2.04 2.971746769e+03 2.971746769e+03 2.06 2.554112078e+03 2.554112078e+03 2.08 2.198186930e+03 2.198186930e+03 2.10 1.894432734e+03 1.894432734e+03 2.12 1.634820051e+03 1.634820051e+03 2.14 1.412627459e+03 1.412627459e+03 2.16 1.222208079e+03 1.222208079e+03 2.18 1.058805072e+03 1.058805072e+03 2.20 9.183941275e+02 9.183941275e+02 2.22 7.975848312e+02 7.975848312e+02 2.24 6.935089427e+02 6.935089427e+02 2.26 6.037364695e+02 6.037364695e+02 2.28 5.262068885e+02 5.262068885e+02 2.30 4.591700011e+02 4.591700011e+02 2.32 4.011358946e+02 4.011358946e+02 2.34 3.508335615e+02 3.508335615e+02 2.36 3.071871022e+02 3.071871022e+02 2.38 2.692705092e+02 2.692705092e+02 2.40 2.362952944e+02 2.362952944e+02 2.42 2.075818623e+02 2.075818623e+02 2.44 1.825510421e+02 1.825510421e+02 2.46 1.607059568e+02 1.607059568e+02 2.48 1.416198783e+02 1.416198783e+02 2.50 1.249260239e+02 1.249260239e+02 2.52 1.103084575e+02 1.103084575e+02 2.54 9.749505581e+01 9.749505581e+01 2.56 8.624981187e+01 8.624981187e+01 2.58 7.637145669e+01 7.637145669e+01 2.60 6.768606124e+01 6.768606124e+01 2.62 6.004387007e+01 6.004387007e+01 2.64 5.330957009e+01 5.330957009e+01 2.66 4.736924757e+01 4.736924757e+01 2.68 4.212403038e+01 4.212403038e+01 2.70 3.748816481e+01 3.748816481e+01 2.72 3.338689293e+01 3.338689293e+01 2.74 2.975513597e+01 2.975513597e+01 2.76 2.653613789e+01 2.653613789e+01 2.78 2.367937834e+01 2.367937834e+01 2.80 2.114288232e+01 2.114288232e+01 2.82 1.888872857e+01 1.888872857e+01 2.84 1.688369549e+01 1.688369549e+01 2.86 1.509850704e+01 1.509850704e+01 2.88 1.350871636e+01 1.350871636e+01 2.90 1.209083543e+01 1.209083543e+01 2.92 1.082516372e+01 1.082516372e+01 2.94 9.694423250e+00 9.694423250e+00 2.96 8.683300885e+00 8.683300885e+00 2.98 7.778867025e+00 7.778867025e+00 3.00 6.968470905e+00 6.968470905e+00 3.02 6.241807471e+00 6.241807471e+00 3.04 5.589619893e+00 5.589619893e+00 3.06 5.003720022e+00 5.003720022e+00 3.08 4.476860224e+00 4.476860224e+00 3.10 4.002621819e+00 4.002621819e+00 3.12 3.575339144e+00 3.575339144e+00 3.14 3.189954751e+00 3.189954751e+00 3.16 2.841990289e+00 2.841990289e+00 3.18 2.527420538e+00 2.527420538e+00 3.20 2.242736131e+00 2.242736131e+00 3.22 1.984922115e+00 1.984922115e+00 3.24 1.751207758e+00 1.751207758e+00 3.26 1.539135454e+00 1.539135454e+00 3.28 1.346528745e+00 1.346528745e+00 3.30 1.171112805e+00 1.171112805e+00 3.32 1.011503124e+00 1.011503124e+00 3.34 8.662523342e-01 8.662523342e-01 3.36 7.339710582e-01 7.339710582e-01 3.38 6.134189130e-01 6.134189130e-01 3.40 5.034858835e-01 5.034858835e-01 3.42 4.031760218e-01 4.031760218e-01 3.44 3.115933063e-01 3.115933063e-01 3.46 2.279294811e-01 2.279294811e-01 3.48 1.514536815e-01 1.514536815e-01 3.50 8.149515387e-02 8.149515387e-02 3.52 1.745310897e-02 1.745310897e-02 3.54 -4.115773679e-02 -4.115773679e-02 3.56 -9.486376514e-02 -9.486376514e-02 3.58 -1.441508143e-01 -1.441508143e-01 3.60 -1.894264781e-01 -1.894264781e-01 3.62 -2.310608401e-01 -2.310608401e-01 3.64 -2.699024454e-01 -2.699024454e-01 3.66 -3.059074335e-01 -3.059074335e-01 3.68 -3.390057119e-01 -3.390057119e-01 3.70 -3.694806558e-01 -3.694806558e-01 3.72 -3.975840568e-01 -3.975840568e-01 3.74 -4.235391859e-01 -4.235391859e-01 3.76 -4.475437053e-01 -4.475437053e-01 3.78 -4.697710913e-01 -4.697710913e-01 3.80 -4.903759835e-01 -4.903759835e-01 3.82 -5.094964649e-01 -5.094964649e-01 3.84 -5.272370822e-01 -5.272370822e-01 3.86 -5.436829104e-01 -5.436829104e-01 3.88 -5.589745001e-01 -5.589745001e-01 3.90 -5.731941362e-01 -5.731941362e-01 3.92 -5.864146940e-01 -5.864146940e-01 3.94 -5.987007218e-01 -5.987007218e-01 3.96 -6.101093677e-01 -6.101093677e-01 3.98 -6.206911740e-01 -6.206911740e-01 4.00 -6.304907595e-01 -6.304907595e-01 4.02 -6.395475233e-01 -6.395475233e-01 4.04 -6.483569740e-01 -6.483569740e-01 4.06 -6.564485385e-01 -6.564485385e-01 4.08 -6.637897684e-01 -6.637897684e-01 4.10 -6.704179940e-01 -6.704179940e-01 4.12 -6.763720877e-01 -6.763720877e-01 4.14 -6.816822304e-01 -6.816822304e-01 4.16 -6.863732603e-01 -6.863732603e-01 4.18 -6.904659433e-01 -6.904659433e-01 4.20 -6.939775801e-01 -6.939775801e-01 4.22 -6.969225753e-01 -6.969225753e-01 4.24 -6.993129659e-01 -6.993129659e-01 4.26 -7.011589092e-01 -7.011589092e-01 4.28 -7.024691279e-01 -7.024691279e-01 4.30 -7.032513136e-01 -7.032513136e-01 4.32 -7.035124906e-01 -7.035124906e-01 4.34 -7.032593399e-01 -7.032593399e-01 4.36 -7.024984882e-01 -7.024984882e-01 4.38 -7.012367616e-01 -7.012367616e-01 4.40 -6.994814086e-01 -6.994814086e-01 4.42 -6.972402933e-01 -6.972402933e-01 4.44 -6.945220619e-01 -6.945220619e-01 4.46 -6.913362831e-01 -6.913362831e-01 4.48 -6.876935649e-01 -6.876935649e-01 4.50 -6.837395791e-01 -6.837395791e-01 4.52 -6.793724623e-01 -6.793724623e-01 4.54 -6.745543341e-01 -6.745543341e-01 4.56 -6.693062694e-01 -6.693062694e-01 4.58 -6.636498219e-01 -6.636498219e-01 4.60 -6.576070984e-01 -6.576070984e-01 4.62 -6.512006845e-01 -6.512006845e-01 4.64 -6.444518649e-01 -6.444518649e-01 4.66 -6.373817465e-01 -6.373817465e-01 4.68 -6.300207338e-01 -6.300207338e-01 4.70 -6.223937280e-01 -6.223937280e-01 4.72 -6.145260447e-01 -6.145260447e-01 4.74 -6.064432944e-01 -6.064432944e-01 4.76 -5.981712411e-01 -5.981712411e-01 4.78 -5.897356421e-01 -5.897356421e-01 4.80 -5.811620723e-01 -5.811620723e-01 4.82 -5.724757366e-01 -5.724757366e-01 4.84 -5.637012748e-01 -5.637012748e-01 4.86 -5.548625634e-01 -5.548625634e-01 4.88 -5.459825186e-01 -5.459825186e-01 4.90 -5.370829047e-01 -5.370829047e-01 4.92 -5.281841524e-01 -5.281841524e-01 4.94 -5.193051911e-01 -5.193051911e-01 4.96 -5.104608093e-01 -5.104608093e-01 4.98 -5.016673343e-01 -5.016673343e-01 5.00 -4.929405415e-01 -4.929405415e-01 5.02 -4.842920282e-01 -4.842920282e-01 5.04 -4.757313752e-01 -4.757313752e-01 5.06 -4.672661229e-01 -4.672661229e-01 5.08 -4.589017752e-01 -4.589017752e-01 5.10 -4.506418339e-01 -4.506418339e-01 5.12 -4.424878593e-01 -4.424878593e-01 5.14 -4.344395584e-01 -4.344395584e-01 5.16 -4.264948972e-01 -4.264948972e-01 5.18 -4.186502357e-01 -4.186502357e-01 5.20 -4.109004818e-01 -4.109004818e-01 5.22 -4.032392625e-01 -4.032392625e-01 5.24 -3.956591082e-01 -3.956591082e-01 5.26 -3.881516469e-01 -3.881516469e-01 5.28 -3.807078050e-01 -3.807078050e-01 5.30 -3.733180109e-01 -3.733180109e-01 5.32 -3.659723995e-01 -3.659723995e-01 5.34 -3.586610120e-01 -3.586610120e-01 5.36 -3.513739903e-01 -3.513739903e-01 5.38 -3.441017621e-01 -3.441017621e-01 5.40 -3.368352145e-01 -3.368352145e-01 5.42 -3.295658542e-01 -3.295658542e-01 5.44 -3.222859522e-01 -3.222859522e-01 5.46 -3.149886719e-01 -3.149886719e-01 5.48 -3.076681791e-01 -3.076681791e-01 5.50 -3.003230567e-01 -3.003230567e-01 5.52 -2.929531486e-01 -2.929531486e-01 5.54 -2.855477766e-01 -2.855477766e-01 5.56 -2.781060376e-01 -2.781060376e-01 5.58 -2.706282773e-01 -2.706282773e-01 5.60 -2.631160903e-01 -2.631160903e-01 5.62 -2.555723022e-01 -2.555723022e-01 5.64 -2.480009365e-01 -2.480009365e-01 5.66 -2.404071659e-01 -2.404071659e-01 5.68 -2.327972501e-01 -2.327972501e-01 5.70 -2.253115130e-01 -2.253115130e-01 5.72 -2.179070404e-01 -2.179070404e-01 5.74 -2.104767066e-01 -2.104767066e-01 5.76 -2.030346689e-01 -2.030346689e-01 5.78 -1.955952386e-01 -1.955952386e-01 5.80 -1.881728023e-01 -1.881728023e-01 5.82 -1.807817414e-01 -1.807817414e-01 5.84 -1.734363482e-01 -1.734363482e-01 5.86 -1.661507422e-01 -1.661507422e-01 5.88 -1.589387850e-01 -1.589387850e-01 5.90 -1.518139979e-01 -1.518139979e-01 5.92 -1.447894800e-01 -1.447894800e-01 5.94 -1.378778307e-01 -1.378778307e-01 5.96 -1.310910750e-01 -1.310910750e-01 5.98 -1.244405944e-01 -1.244405944e-01 6.00 -1.179370635e-01 -1.179370635e-01