# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = HgZn3 # 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 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 1.002486451e+04 nan nan 0.80 8.592732852e+03 nan nan 0.82 7.396960708e+03 nan nan 0.84 6.393157075e+03 nan nan 0.86 5.544320781e+03 9.399778016e+03 nan 0.88 4.822400087e+03 8.179058187e+03 9.694962979e+03 0.90 4.205368155e+03 7.137394365e+03 8.461012168e+03 0.92 3.675220078e+03 6.245419598e+03 7.408462323e+03 0.94 3.218121455e+03 5.480377089e+03 6.506841555e+03 0.96 2.823398097e+03 4.821790000e+03 5.731007504e+03 0.98 2.482621805e+03 4.251520573e+03 5.061396273e+03 1.00 2.188670725e+03 3.755945272e+03 4.481920723e+03 1.02 1.935223389e+03 3.325390661e+03 3.977887660e+03 1.04 1.716733620e+03 2.951300105e+03 3.536608361e+03 1.06 1.528066776e+03 2.625278084e+03 3.148607322e+03 1.08 1.364108012e+03 2.339610092e+03 2.806689849e+03 1.10 1.220150243e+03 2.088072637e+03 2.504818929e+03 1.12 1.092590759e+03 1.866163118e+03 2.237937442e+03 1.14 9.790409091e+02 1.670385450e+03 2.002018866e+03 1.16 8.777630713e+02 1.497690461e+03 1.793844321e+03 1.18 7.872229670e+02 1.345261595e+03 1.610370888e+03 1.20 7.060314586e+02 1.210498310e+03 1.448478014e+03 1.22 6.330542954e+02 1.091107473e+03 1.305131380e+03 1.24 5.674746890e+02 9.851033655e+02 1.177603632e+03 1.26 5.087195813e+02 8.907672561e+02 1.063681590e+03 1.28 4.562937661e+02 8.065996904e+02 9.617334476e+02 1.30 4.096551359e+02 7.312470859e+02 8.705442644e+02 1.32 3.681944157e+02 6.635384715e+02 7.890793917e+02 1.34 3.312659190e+02 6.025468028e+02 7.162926401e+02 1.36 2.982410249e+02 5.475509106e+02 6.510895477e+02 1.38 2.685732599e+02 4.979254914e+02 5.924059114e+02 1.40 2.418467888e+02 4.530464555e+02 5.393194430e+02 1.42 2.177665434e+02 4.122798624e+02 4.911331962e+02 1.44 1.961007923e+02 3.750431238e+02 4.473563477e+02 1.46 1.766466668e+02 3.408760716e+02 4.075948122e+02 1.48 1.592211048e+02 3.094690921e+02 3.714795470e+02 1.50 1.436527119e+02 2.806328214e+02 3.386712423e+02 1.52 1.297775108e+02 2.542409050e+02 3.088778734e+02 1.54 1.174359688e+02 2.301788346e+02 2.818526668e+02 1.56 1.064673528e+02 2.083222310e+02 2.573698196e+02 1.58 9.670807832e+01 1.885352528e+02 2.351986945e+02 1.60 8.799937602e+01 1.706730142e+02 2.150962453e+02 1.62 8.019963740e+01 1.545850872e+02 1.968154455e+02 1.64 7.319325594e+01 1.401196405e+02 1.801230579e+02 1.66 6.688898369e+01 1.271275490e+02 1.648209832e+02 1.68 6.120953651e+01 1.154658938e+02 1.507616927e+02 1.70 5.608375346e+01 1.050008024e+02 1.378468275e+02 1.72 5.144469692e+01 9.560972978e+01 1.260085573e+02 1.74 4.722920326e+01 8.718299888e+01 1.151889447e+02 1.76 4.337873584e+01 7.962478539e+01 1.053288222e+02 1.78 3.984230200e+01 7.285278406e+01 9.636468844e+01 1.80 3.657962601e+01 6.679445947e+01 8.822901995e+01 1.82 3.356222482e+01 6.138096738e+01 8.085147370e+01 1.84 3.077120537e+01 5.654338903e+01 7.416061938e+01 1.86 2.819281617e+01 5.221320365e+01 6.808619112e+01 1.88 2.581477908e+01 4.832436013e+01 6.256168271e+01 1.90 2.362495188e+01 4.481495139e+01 5.752692298e+01 1.92 2.161098295e+01 4.162871893e+01 5.293008788e+01 1.94 1.975995728e+01 3.871706755e+01 4.872862420e+01 1.96 1.805818668e+01 3.604052135e+01 4.488871276e+01 1.98 1.649136326e+01 3.356770588e+01 4.138305609e+01 2.00 1.504505830e+01 3.127238283e+01 3.818732394e+01 2.02 1.370545844e+01 2.913144079e+01 3.527686400e+01 2.04 1.246022833e+01 2.712510414e+01 3.262534500e+01 2.06 1.129926878e+01 2.523778630e+01 3.020508595e+01 2.08 1.021502288e+01 2.345828915e+01 2.798807822e+01 2.10 9.202085291e+00 2.177900163e+01 2.594741823e+01 2.12 8.256337285e+00 2.019436573e+01 2.405901599e+01 2.14 7.374271546e+00 1.869944518e+01 2.230316977e+01 2.16 6.552825887e+00 1.728927584e+01 2.066533657e+01 2.18 5.789405267e+00 1.595882748e+01 1.913550499e+01 2.20 5.081832998e+00 1.470310438e+01 1.770633749e+01 2.22 4.428209680e+00 1.351725826e+01 1.637128377e+01 2.24 3.826734668e+00 1.239672693e+01 1.512373886e+01 2.26 3.275573057e+00 1.133738603e+01 1.395700492e+01 2.28 2.772806117e+00 1.033569294e+01 1.286444772e+01 2.30 2.316427464e+00 9.388780740e+00 1.183969021e+01 2.32 1.904343393e+00 8.494462529e+00 1.087683146e+01 2.34 1.534372534e+00 7.651120778e+00 9.970662367e+00 2.36 1.204247570e+00 6.857504158e+00 9.116834459e+00 2.38 9.116197513e-01 6.112510168e+00 8.311930501e+00 2.40 6.540664967e-01 5.415042777e+00 7.553391214e+00 2.42 4.291023202e-01 4.763965128e+00 6.839293847e+00 2.44 2.341932562e-01 4.158094573e+00 6.168050373e+00 2.46 6.677512357e-02 3.596199276e+00 5.538150081e+00 2.48 -7.572439358e-02 3.076992955e+00 4.948042108e+00 2.50 -1.958597132e-01 2.599130273e+00 4.396135268e+00 2.52 -2.961374746e-01 2.161203324e+00 3.880827372e+00 2.54 -3.789830722e-01 1.761739328e+00 3.400527974e+00 2.56 -4.467041166e-01 1.399199801e+00 2.953680826e+00 2.58 -5.014517144e-01 1.071981313e+00 2.538788869e+00 2.60 -5.451809758e-01 7.784180816e-01 2.154439406e+00 2.62 -5.796129010e-01 5.167865964e-01 1.799326174e+00 2.64 -6.062007573e-01 2.853123692e-01 1.472262491e+00 2.66 -6.261052309e-01 8.217929685e-02 1.172181355e+00 2.68 -6.401838272e-01 -9.445874516e-02 8.981179883e-01 2.70 -6.490007782e-01 -2.464635317e-01 6.491764636e-01 2.72 -6.528632742e-01 -3.756958251e-01 4.244870161e-01 2.74 -6.518869961e-01 -4.839964155e-01 2.231673946e-01 2.76 -6.460874959e-01 -5.731655925e-01 4.429953954e-02 2.78 -6.354838468e-01 -6.449417830e-01 -1.130763027e-01 2.80 -6.201901089e-01 -7.009808634e-01 -2.499592846e-01 2.82 -6.004661926e-01 -7.428377591e-01 -3.673854032e-01 2.84 -5.767125335e-01 -7.719527757e-01 -4.664259894e-01 2.86 -5.494229458e-01 -7.896452246e-01 -5.481858247e-01 2.88 -5.191338572e-01 -7.971168638e-01 -6.138004815e-01 2.90 -4.863965083e-01 -7.954667782e-01 -6.644328083e-01 2.92 -4.517672708e-01 -7.857172782e-01 -7.012685170e-01 2.94 -4.158025522e-01 -7.688470652e-01 -7.255108367e-01 2.96 -3.790535137e-01 -7.458238934e-01 -7.383742130e-01 2.98 -3.420601433e-01 -7.176261851e-01 -7.410770489e-01 3.00 -3.053447103e-01 -6.852446127e-01 -7.348335025e-01 3.02 -2.694046719e-01 -6.496626642e-01 -7.208443831e-01 3.04 -2.347051292e-01 -6.118262113e-01 -7.002872233e-01 3.06 -2.016709709e-01 -5.726161122e-01 -6.743056187e-01 3.08 -1.706788785e-01 -5.328298575e-01 -6.439980034e-01 3.10 -1.420494165e-01 -4.931693384e-01 -6.104060433e-01 3.12 -1.160394788e-01 -4.542318314e-01 -5.745029025e-01 3.14 -9.283542391e-02 -4.165042281e-01 -5.371816992e-01 3.16 -7.254730583e-02 -3.803614643e-01 -4.992445377e-01 3.18 -5.520469688e-02 -3.460700358e-01 -4.613925961e-01 3.20 -4.075471649e-02 -3.137970434e-01 -4.242178403e-01 3.22 -2.906300977e-02 -2.836243112e-01 -3.881970492e-01 3.24 -1.991854725e-02 -2.555657649e-01 -3.536889434e-01 3.26 -1.304317471e-02 -2.295847925e-01 -3.209352952e-01 3.28 -8.106712335e-03 -2.056077086e-01 -2.900669311e-01 3.30 -4.747897288e-03 -1.835310934e-01 -2.611154372e-01 3.32 -2.600370537e-03 -1.632250845e-01 -2.340310616e-01 3.34 -1.321121636e-03 -1.445387829e-01 -2.087066573e-01 3.36 -6.166237697e-04 -1.273126538e-01 -1.850064249e-01 3.38 -2.603820879e-04 -1.113964353e-01 -1.627967051e-01 3.40 -9.663938930e-05 -9.666706786e-02 -1.419743728e-01 3.42 -2.993402237e-05 -8.304157028e-02 -1.224871334e-01 3.44 -7.141646477e-06 -7.048106750e-02 -1.043402704e-01 3.46 -1.170059858e-06 -5.898423525e-02 -8.758725426e-02 3.48 -1.106046418e-07 -4.857207888e-02 -7.230716524e-02 3.50 -4.491199481e-09 -3.926976926e-02 -5.857764661e-02 3.52 -4.512594747e-11 -3.109212782e-02 -4.645342322e-02 3.54 -3.498470976e-14 -2.403573003e-02 -3.595493252e-02 3.56 -1.082750291e-19 -1.807589563e-02 -2.706449255e-02 3.58 -4.117230083e-32 -1.316580122e-02 -1.972582593e-02 3.60 -2.757815650e-86 -9.236658595e-03 -1.384529092e-02 3.62 0.000000000e+00 -6.199023686e-03 -9.294838272e-03 3.64 0.000000000e+00 -3.945510204e-03 -5.917023577e-03 3.66 0.000000000e+00 -2.355143023e-03 -3.532356901e-03 3.68 0.000000000e+00 -1.299441162e-03 -1.949076443e-03 3.70 0.000000000e+00 -6.500370679e-04 -9.750395169e-04 3.72 0.000000000e+00 -2.871971364e-04 -4.307934528e-04 3.74 0.000000000e+00 -1.080522631e-04 -1.620781802e-04 3.76 0.000000000e+00 -3.285168781e-05 -4.927751947e-05 3.78 0.000000000e+00 -7.466474049e-06 -1.119971073e-05 3.80 0.000000000e+00 -1.123763355e-06 -1.685645028e-06 3.82 0.000000000e+00 -9.175944899e-08 -1.376391735e-07 3.84 0.000000000e+00 -2.856711708e-09 -4.285067562e-09 3.86 0.000000000e+00 -1.703314006e-11 -2.554971009e-11 3.88 0.000000000e+00 -4.132729198e-15 -6.199093797e-15 3.90 0.000000000e+00 -5.193287909e-22 -7.789931863e-22 3.92 0.000000000e+00 -2.095318959e-40 -3.142978438e-40 3.94 0.000000000e+00 -7.309167291e-242 -1.096375094e-241 3.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 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