# 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 = Br2CsRb # 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 2.119758319e+06 2.119758319e+06 1.40 1.719584689e+06 1.719584689e+06 1.42 1.399222338e+06 1.399222338e+06 1.44 1.141923862e+06 1.141923862e+06 1.46 9.346258865e+05 9.346258865e+05 1.48 7.671018755e+05 7.671018755e+05 1.50 6.313183821e+05 6.313183821e+05 1.52 5.209441847e+05 5.209441847e+05 1.54 4.309721366e+05 4.309721366e+05 1.56 3.574307400e+05 3.574307400e+05 1.58 2.971595976e+05 2.971595976e+05 1.60 2.476359275e+05 2.476359275e+05 1.62 2.068407776e+05 2.068407776e+05 1.64 1.731532839e+05 1.731532839e+05 1.66 1.452683638e+05 1.452683638e+05 1.68 1.221327050e+05 1.221327050e+05 1.70 1.028938483e+05 1.028938483e+05 1.72 8.685987031e+04 8.685987031e+04 1.74 7.346805781e+04 7.346805781e+04 1.76 6.225944998e+04 6.225944998e+04 1.78 5.285892020e+04 5.285892020e+04 1.80 4.495893540e+04 4.495893540e+04 1.82 3.830697588e+04 3.830697588e+04 1.84 3.269517534e+04 3.269517534e+04 1.86 2.795205407e+04 2.795205407e+04 1.88 2.393590070e+04 2.393590070e+04 1.90 2.052922848e+04 2.052922848e+04 1.92 1.763453626e+04 1.763453626e+04 1.94 1.517071956e+04 1.517071956e+04 1.96 1.307016656e+04 1.307016656e+04 1.98 1.127645412e+04 1.127645412e+04 2.00 9.742342161e+03 9.742342161e+03 2.02 8.428240661e+03 8.428240661e+03 2.04 7.300911229e+03 7.300911229e+03 2.06 6.332385762e+03 6.332385762e+03 2.08 5.499092814e+03 5.499092814e+03 2.10 4.781175221e+03 4.781175221e+03 2.12 4.161821537e+03 4.161821537e+03 2.14 3.626769621e+03 3.626769621e+03 2.16 3.163942309e+03 3.163942309e+03 2.18 2.763081128e+03 2.763081128e+03 2.20 2.415454240e+03 2.415454240e+03 2.22 2.113624060e+03 2.113624060e+03 2.24 1.851255361e+03 1.851255361e+03 2.26 1.622933872e+03 1.622933872e+03 2.28 1.424017342e+03 1.424017342e+03 2.30 1.250521483e+03 1.250521483e+03 2.32 1.099035845e+03 1.099035845e+03 2.34 9.666304127e+02 9.666304127e+02 2.36 8.507812329e+02 8.507812329e+02 2.38 7.493165376e+02 7.493165376e+02 2.40 6.603705008e+02 6.603705008e+02 2.42 5.823255228e+02 5.823255228e+02 2.44 5.137832591e+02 5.137832591e+02 2.46 4.535356227e+02 4.535356227e+02 2.48 4.005344704e+02 4.005344704e+02 2.50 3.538679787e+02 3.538679787e+02 2.52 3.127466046e+02 3.127466046e+02 2.54 2.764837269e+02 2.764837269e+02 2.56 2.444817559e+02 2.444817559e+02 2.58 2.162189986e+02 2.162189986e+02 2.60 1.912417700e+02 1.912417700e+02 2.62 1.691545368e+02 1.691545368e+02 2.64 1.496107523e+02 1.496107523e+02 2.66 1.323074508e+02 1.323074508e+02 2.68 1.169787576e+02 1.169787576e+02 2.70 1.033929755e+02 1.033929755e+02 2.72 9.134634764e+01 9.134634764e+01 2.74 8.066158826e+01 8.066158826e+01 2.76 7.117866978e+01 7.117866978e+01 2.78 6.275889696e+01 6.275889696e+01 2.80 5.527995443e+01 5.527995443e+01 2.82 4.863488302e+01 4.863488302e+01 2.84 4.272947076e+01 4.272947076e+01 2.86 3.747887508e+01 3.747887508e+01 2.88 3.281032989e+01 3.281032989e+01 2.90 2.865949642e+01 2.865949642e+01 2.92 2.496876043e+01 2.496876043e+01 2.94 2.168714245e+01 2.168714245e+01 2.96 1.876950344e+01 1.876950344e+01 2.98 1.617579869e+01 1.617579869e+01 3.00 1.387054670e+01 1.387054670e+01 3.02 1.182257110e+01 1.182257110e+01 3.04 1.000381402e+01 1.000381402e+01 3.06 8.389450324e+00 8.389450324e+00 3.08 6.957350503e+00 6.957350503e+00 3.10 5.688103534e+00 5.688103534e+00 3.12 4.564366928e+00 4.564366928e+00 3.14 3.570203017e+00 3.570203017e+00 3.16 2.691824567e+00 2.691824567e+00 3.18 1.916889829e+00 1.916889829e+00 3.20 1.234405927e+00 1.234405927e+00 3.22 6.345879647e-01 6.345879647e-01 3.24 1.086659749e-01 1.086659749e-01 3.26 -3.519683371e-01 -3.519683371e-01 3.28 -7.536318083e-01 -7.536318083e-01 3.30 -1.102381475e+00 -1.102381475e+00 3.32 -1.403857428e+00 -1.403857428e+00 3.34 -1.663125542e+00 -1.663125542e+00 3.36 -1.884720797e+00 -1.884720797e+00 3.38 -2.072686880e+00 -2.072686880e+00 3.40 -2.230736835e+00 -2.230736835e+00 3.42 -2.362151909e+00 -2.362151909e+00 3.44 -2.469890818e+00 -2.469890818e+00 3.46 -2.556638415e+00 -2.556638415e+00 3.48 -2.624647398e+00 -2.624647398e+00 3.50 -2.676068573e+00 -2.676068573e+00 3.52 -2.712833429e+00 -2.712833429e+00 3.54 -2.736680324e+00 -2.736680324e+00 3.56 -2.749168041e+00 -2.749168041e+00 3.58 -2.751695646e+00 -2.751695646e+00 3.60 -2.745518131e+00 -2.745518131e+00 3.62 -2.731758879e+00 -2.731758879e+00 3.64 -2.711424109e+00 -2.711424109e+00 3.66 -2.685413364e+00 -2.685413364e+00 3.68 -2.654617416e+00 -2.654617416e+00 3.70 -2.619640873e+00 -2.619640873e+00 3.72 -2.581113655e+00 -2.581113655e+00 3.74 -2.539625562e+00 -2.539625562e+00 3.76 -2.495678188e+00 -2.495678188e+00 3.78 -2.449714910e+00 -2.449714910e+00 3.80 -2.402126664e+00 -2.402126664e+00 3.82 -2.353257231e+00 -2.353257231e+00 3.84 -2.303435492e+00 -2.303435492e+00 3.86 -2.252893356e+00 -2.252893356e+00 3.88 -2.202019895e+00 -2.202019895e+00 3.90 -2.150860222e+00 -2.150860222e+00 3.92 -2.099556208e+00 -2.099556208e+00 3.94 -2.048256062e+00 -2.048256062e+00 3.96 -1.997095924e+00 -1.997095924e+00 3.98 -1.946187622e+00 -1.946187622e+00 4.00 -1.895626264e+00 -1.895626264e+00 4.02 -1.845492332e+00 -1.845492332e+00 4.04 -1.795853521e+00 -1.795853521e+00 4.06 -1.746766372e+00 -1.746766372e+00 4.08 -1.698277734e+00 -1.698277734e+00 4.10 -1.650426055e+00 -1.650426055e+00 4.12 -1.603242524e+00 -1.603242524e+00 4.14 -1.556752085e+00 -1.556752085e+00 4.16 -1.510974320e+00 -1.510974320e+00 4.18 -1.465924233e+00 -1.465924233e+00 4.20 -1.421612937e+00 -1.421612937e+00 4.22 -1.378207388e+00 -1.378207388e+00 4.24 -1.335568498e+00 -1.335568498e+00 4.26 -1.293644952e+00 -1.293644952e+00 4.28 -1.252444481e+00 -1.252444481e+00 4.30 -1.211972249e+00 -1.211972249e+00 4.32 -1.172231285e+00 -1.172231285e+00 4.34 -1.133222871e+00 -1.133222871e+00 4.36 -1.094946885e+00 -1.094946885e+00 4.38 -1.057402112e+00 -1.057402112e+00 4.40 -1.020586509e+00 -1.020586509e+00 4.42 -9.844974463e-01 -9.844974463e-01 4.44 -9.491319088e-01 -9.491319088e-01 4.46 -9.144866756e-01 -9.144866756e-01 4.48 -8.805584688e-01 -8.805584688e-01 4.50 -8.473913045e-01 -8.473913045e-01 4.52 -8.149421855e-01 -8.149421855e-01 4.54 -7.831898554e-01 -7.831898554e-01 4.56 -7.521336351e-01 -7.521336351e-01 4.58 -7.217729436e-01 -7.217729436e-01 4.60 -6.921073462e-01 -6.921073462e-01 4.62 -6.631365839e-01 -6.631365839e-01 4.64 -6.348605858e-01 -6.348605858e-01 4.66 -6.072792686e-01 -6.072792686e-01 4.68 -5.803915328e-01 -5.803915328e-01 4.70 -5.541996003e-01 -5.541996003e-01 4.72 -5.287039423e-01 -5.287039423e-01 4.74 -5.039050642e-01 -5.039050642e-01 4.76 -4.798016282e-01 -4.798016282e-01 4.78 -4.563931435e-01 -4.563931435e-01 4.80 -4.336830512e-01 -4.336830512e-01 4.82 -4.116712219e-01 -4.116712219e-01 4.84 -3.903571854e-01 -3.903571854e-01 4.86 -3.697414087e-01 -3.697414087e-01 4.88 -3.498217615e-01 -3.498217615e-01 4.90 -3.305954233e-01 -3.305954233e-01 4.92 -3.120597362e-01 -3.120597362e-01 4.94 -2.942113020e-01 -2.942113020e-01 4.96 -2.770454847e-01 -2.770454847e-01 4.98 -2.605575878e-01 -2.605575878e-01 5.00 -2.447417676e-01 -2.447417676e-01 5.02 -2.295911066e-01 -2.295911066e-01 5.04 -2.150977176e-01 -2.150977176e-01 5.06 -2.012527279e-01 -2.012527279e-01 5.08 -1.880475502e-01 -1.880475502e-01 5.10 -1.754872011e-01 -1.754872011e-01 5.12 -1.635402070e-01 -1.635402070e-01 5.14 -1.521940712e-01 -1.521940712e-01 5.16 -1.414353774e-01 -1.414353774e-01 5.18 -1.312498393e-01 -1.312498393e-01 5.20 -1.216223585e-01 -1.216223585e-01 5.22 -1.125370896e-01 -1.125370896e-01 5.24 -1.039775128e-01 -1.039775128e-01 5.26 -9.592651108e-02 -9.592651108e-02 5.28 -8.836645278e-02 -8.836645278e-02 5.30 -8.127927669e-02 -8.127927669e-02 5.32 -7.464657980e-02 -7.464657980e-02 5.34 -6.844970584e-02 -6.844970584e-02 5.36 -6.266983386e-02 -6.266983386e-02 5.38 -5.728806559e-02 -5.728806559e-02 5.40 -5.228551077e-02 -5.228551077e-02 5.42 -4.764336948e-02 -4.764336948e-02 5.44 -4.334301065e-02 -4.334301065e-02 5.46 -3.936604606e-02 -3.936604606e-02 5.48 -3.569439928e-02 -3.569439928e-02 5.50 -3.231036896e-02 -3.231036896e-02 5.52 -2.919668619e-02 -2.919668619e-02 5.54 -2.633656556e-02 -2.633656556e-02 5.56 -2.371374987e-02 -2.371374987e-02 5.58 -2.131254828e-02 -2.131254828e-02 5.60 -1.911786806e-02 -1.911786806e-02 5.62 -1.711523995e-02 -1.711523995e-02 5.64 -1.529083739e-02 -1.529083739e-02 5.66 -1.363148985e-02 -1.363148985e-02 5.68 -1.212469054e-02 -1.212469054e-02 5.70 -1.075859892e-02 -1.075859892e-02 5.72 -9.522038411e-03 -9.522038411e-03 5.74 -8.404489640e-03 -8.404489640e-03 5.76 -7.396079813e-03 -7.396079813e-03 5.78 -6.487568544e-03 -6.487568544e-03 5.80 -5.670330665e-03 -5.670330665e-03 5.82 -4.936336446e-03 -4.936336446e-03 5.84 -4.278129677e-03 -4.278129677e-03 5.86 -3.688804019e-03 -3.688804019e-03 5.88 -3.170241882e-03 -3.170241882e-03 5.90 -2.730342318e-03 -2.730342318e-03 5.92 -2.336526995e-03 -2.336526995e-03 5.94 -1.984509640e-03 -1.984509640e-03 5.96 -1.731683641e-03 -1.731683641e-03 5.98 -1.535383464e-03 -1.535383464e-03 6.00 -1.356885996e-03 -1.356885996e-03