# 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 = Br3Li # 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 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.488700696e+05 nan nan 1.14 1.922763678e+05 nan nan 1.16 1.491930318e+05 nan nan 1.18 1.162453514e+05 nan nan 1.20 9.093809880e+04 nan nan 1.22 7.141711060e+04 nan nan 1.24 5.629756518e+04 2.087375445e+05 nan 1.26 4.454098300e+04 1.653098658e+05 nan 1.28 3.536443071e+04 1.313800185e+05 1.806437737e+05 1.30 2.817527049e+04 1.047715564e+05 1.440772411e+05 1.32 2.252298191e+04 8.382926108e+04 1.152935462e+05 1.34 1.806356900e+04 6.728907737e+04 9.255688068e+04 1.36 1.453352269e+04 5.418132843e+04 7.453578922e+04 1.38 1.173008176e+04 4.375963833e+04 6.020552463e+04 1.40 9.496639699e+03 3.544718792e+04 4.877382016e+04 1.42 7.711867246e+03 2.879652967e+04 3.962621795e+04 1.44 6.281363578e+03 2.345956727e+04 3.228430228e+04 1.46 5.131506029e+03 1.916442581e+04 2.637454593e+04 1.48 4.204601361e+03 1.569794945e+04 2.160420634e+04 1.50 3.455290219e+03 1.289248649e+04 1.774290415e+04 1.52 2.847968569e+03 1.061599384e+04 1.460913842e+04 1.54 2.354419685e+03 8.763945885e+03 1.205924887e+04 1.56 1.952264939e+03 7.253380173e+03 9.979157949e+03 1.58 1.623744758e+03 6.018230847e+03 8.278132276e+03 1.60 1.354694373e+03 5.005877610e+03 6.883742711e+03 1.62 1.133789963e+03 4.174171421e+03 5.738036674e+03 1.64 9.519605160e+02 3.489294078e+03 4.794459209e+03 1.66 8.019241080e+02 2.924048442e+03 4.015636828e+03 1.68 6.778134789e+02 2.456476806e+03 3.371381759e+03 1.70 5.748832450e+02 2.068835987e+03 2.837286777e+03 1.72 4.893043365e+02 1.746790880e+03 2.393518874e+03 1.74 4.179811921e+02 1.478666638e+03 2.024070419e+03 1.76 3.583860558e+02 1.254961522e+03 1.715864796e+03 1.78 3.084623878e+02 1.067920633e+03 1.458221574e+03 1.80 2.665234348e+02 9.111971020e+02 1.242409084e+03 1.82 2.312001492e+02 7.795908173e+02 1.061251202e+03 1.84 2.013684036e+02 6.688670845e+02 9.088960662e+02 1.86 1.761036600e+02 5.755184621e+02 7.805059301e+02 1.88 1.546442289e+02 4.966534006e+02 6.720940919e+02 1.90 1.363622045e+02 4.298828402e+02 5.803694281e+02 1.92 1.207333990e+02 3.732320105e+02 5.026012780e+02 1.94 1.073341326e+02 3.250628197e+02 4.365240029e+02 1.96 9.580797179e+01 2.840110994e+02 3.802754591e+02 1.98 8.585845012e+01 2.489463697e+02 3.322928994e+02 2.00 7.723851936e+01 2.189301844e+02 2.912731395e+02 2.02 6.974288450e+01 1.931756889e+02 2.561309305e+02 2.04 6.319910041e+01 1.710250129e+02 2.259569858e+02 2.06 5.746168548e+01 1.519260653e+02 1.999876600e+02 2.08 5.241481843e+01 1.354174782e+02 1.775743811e+02 2.10 4.795748958e+01 1.211108716e+02 1.581960274e+02 2.12 4.400520551e+01 1.086786041e+02 1.414006285e+02 2.14 4.048675863e+01 9.784577586e+01 1.268066903e+02 2.16 3.734191903e+01 8.837661817e+01 1.140924805e+02 2.18 3.452025734e+01 8.007615828e+01 1.029855557e+02 2.20 3.197901094e+01 7.277714414e+01 9.325546102e+01 2.22 2.968130987e+01 6.634223693e+01 8.470771938e+01 2.24 2.759529113e+01 6.065127964e+01 7.717641214e+01 2.26 2.569709910e+01 5.560221557e+01 7.051884322e+01 2.28 2.396475185e+01 5.110800720e+01 6.461760901e+01 2.30 2.237835025e+01 4.709395492e+01 5.936990580e+01 2.32 2.092227292e+01 4.349706966e+01 5.468895164e+01 2.34 1.958250259e+01 4.026372164e+01 5.049968404e+01 2.36 1.834672338e+01 3.734755237e+01 4.674006009e+01 2.38 1.720425383e+01 3.470876102e+01 4.335533192e+01 2.40 1.614578967e+01 3.231305337e+01 4.029863316e+01 2.42 1.516319186e+01 3.013170714e+01 3.752970572e+01 2.44 1.424898547e+01 2.813887496e+01 3.501374060e+01 2.46 1.339679038e+01 2.631316079e+01 3.272102244e+01 2.48 1.260163784e+01 2.463638458e+01 3.062530006e+01 2.50 1.185856201e+01 2.309165433e+01 2.870342757e+01 2.52 1.116270875e+01 2.166632555e+01 2.693768128e+01 2.54 1.051051973e+01 2.034816837e+01 2.531110218e+01 2.56 9.898703407e+00 1.912656444e+01 2.380892882e+01 2.58 9.324086344e+00 1.799225635e+01 2.241827461e+01 2.60 8.783851085e+00 1.693717145e+01 2.112757497e+01 2.62 8.275473911e+00 1.595417527e+01 1.992642894e+01 2.64 7.796698438e+00 1.503692295e+01 1.880736033e+01 2.66 7.345450462e+00 1.417993246e+01 1.776263579e+01 2.68 6.919981315e+00 1.337768429e+01 1.678545395e+01 2.70 6.518567479e+00 1.262656197e+01 1.586982196e+01 2.72 6.139845238e+00 1.192255051e+01 1.501044884e+01 2.74 5.782447422e+00 1.126166634e+01 1.420265338e+01 2.76 5.445054220e+00 1.064091422e+01 1.344202814e+01 2.78 5.126121672e+00 1.005758036e+01 1.272513109e+01 2.80 4.825100415e+00 9.508904573e+00 1.204875189e+01 2.82 4.540954150e+00 8.992369997e+00 1.140889482e+01 2.84 4.272706011e+00 8.505667959e+00 1.080379731e+01 2.86 4.019426707e+00 8.046674394e+00 1.023149233e+01 2.88 3.780219210e+00 7.613332250e+00 9.689785300e+00 2.90 3.554231374e+00 7.203624736e+00 9.176699187e+00 2.92 3.340645373e+00 6.816262153e+00 8.690430344e+00 2.94 3.138495155e+00 6.449688005e+00 8.229352234e+00 2.96 2.947158944e+00 6.102276467e+00 7.791976730e+00 2.98 2.766039004e+00 5.772661822e+00 7.376910579e+00 3.00 2.594430453e+00 5.459804043e+00 6.982893302e+00 3.02 2.431667049e+00 5.162752402e+00 6.608759499e+00 3.04 2.277074216e+00 4.880455331e+00 6.253331677e+00 3.06 2.130112096e+00 4.611957813e+00 5.915694520e+00 3.08 1.990114092e+00 4.356379317e+00 5.594661666e+00 3.10 1.856605854e+00 4.112951555e+00 5.289405014e+00 3.12 1.729294338e+00 3.880969165e+00 4.999425926e+00 3.14 1.607739850e+00 3.659788431e+00 4.723894239e+00 3.16 1.491546840e+00 3.448829199e+00 4.462026597e+00 3.18 1.380362123e+00 3.247566399e+00 4.213084113e+00 3.20 1.273872697e+00 3.055523519e+00 3.976361434e+00 3.22 1.171803221e+00 2.872219121e+00 3.751187227e+00 3.24 1.073913290e+00 2.697301650e+00 3.536924435e+00 3.26 9.798799691e-01 2.530413937e+00 3.332966419e+00 3.28 8.896549644e-01 2.371211467e+00 3.138735866e+00 3.30 8.030838535e-01 2.219370361e+00 2.953684189e+00 3.32 7.200321090e-01 2.074583212e+00 2.777291448e+00 3.34 6.403826737e-01 1.936555573e+00 2.608879747e+00 3.36 5.640336863e-01 1.805003104e+00 2.448198533e+00 3.38 4.908969967e-01 1.679651147e+00 2.294815041e+00 3.40 4.208944179e-01 1.560227554e+00 2.148320036e+00 3.42 3.539425563e-01 1.446467569e+00 2.008333345e+00 3.44 2.899221675e-01 1.338052160e+00 1.874370275e+00 3.46 2.287371802e-01 1.234694173e+00 1.746035040e+00 3.48 1.704756067e-01 1.136275241e+00 1.623329476e+00 3.50 1.150393495e-01 1.042542969e+00 1.505964195e+00 3.52 6.235221776e-02 9.532531288e-01 1.393675269e+00 3.54 1.239639598e-02 8.681703785e-01 1.286228841e+00 3.56 -3.489815311e-02 7.870690390e-01 1.183378383e+00 3.58 -7.960245814e-02 7.097338614e-01 1.084969918e+00 3.60 -1.217876387e-01 6.356157148e-01 9.908353466e-01 3.62 -1.615255711e-01 5.648189700e-01 9.008185240e-01 3.64 -1.988888463e-01 4.973144163e-01 8.147772642e-01 3.66 -2.339506195e-01 4.329132551e-01 7.325810171e-01 3.68 -2.670216292e-01 3.714429348e-01 6.541086864e-01 3.70 -2.981129461e-01 3.127465358e-01 5.792466218e-01 3.72 -3.270193346e-01 2.565945420e-01 5.078868111e-01 3.74 -3.538341518e-01 2.029335287e-01 4.399252920e-01 3.76 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