# 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 = CdHg # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan 1.273841511e+04 1.273841508e+04 nan nan 0.70 nan nan nan nan 1.070504464e+04 1.070504461e+04 nan nan 0.72 nan nan nan nan 9.036195110e+03 9.036195096e+03 nan nan 0.74 nan nan nan nan 7.657112158e+03 7.657112139e+03 nan nan 0.76 nan nan nan nan 6.510518686e+03 6.510518676e+03 nan nan 0.78 1.314686429e+04 1.314686430e+04 nan nan 5.554268222e+03 5.554268208e+03 nan nan 0.80 1.127822112e+04 1.127822113e+04 nan nan 4.758639895e+03 4.758639885e+03 nan nan 0.82 9.717792334e+03 9.717792343e+03 nan nan 4.099070069e+03 4.099070061e+03 nan nan 0.84 8.408140880e+03 8.408140894e+03 nan nan 3.550537706e+03 3.550537699e+03 nan nan 0.86 7.301886648e+03 7.301886661e+03 1.237829214e+04 1.237829210e+04 3.088383817e+03 3.088383810e+03 nan nan 0.88 6.361986139e+03 6.361986147e+03 1.079331480e+04 1.079331477e+04 2.692295035e+03 2.692295030e+03 1.204031970e+04 1.204031966e+04 0.90 5.558183567e+03 5.558183578e+03 9.433840849e+03 9.433840815e+03 2.349654244e+03 2.349654239e+03 1.051883263e+04 1.051883259e+04 0.92 4.866951225e+03 4.866951232e+03 8.263595455e+03 8.263595425e+03 2.052608860e+03 2.052608856e+03 9.208905779e+03 9.208905743e+03 0.94 4.270373199e+03 4.270373204e+03 7.253806053e+03 7.253806026e+03 1.794863946e+03 1.794863944e+03 8.080158390e+03 8.080158365e+03 0.96 3.754987913e+03 3.754987919e+03 6.382558217e+03 6.382558193e+03 1.571529205e+03 1.571529202e+03 7.108278338e+03 7.108278315e+03 0.98 3.309431730e+03 3.309431735e+03 5.631168291e+03 5.631168269e+03 1.378469884e+03 1.378469882e+03 6.272640689e+03 6.272640669e+03 1.00 2.922761551e+03 2.922761556e+03 4.982016093e+03 4.982016073e+03 1.211496722e+03 1.211496720e+03 5.553776957e+03 5.553776938e+03 1.02 2.585470789e+03 2.585470794e+03 4.419586725e+03 4.419586707e+03 1.066578456e+03 1.066578455e+03 4.932334429e+03 4.932334407e+03 1.04 2.290458659e+03 2.290458664e+03 3.930992207e+03 3.930992190e+03 9.404110594e+02 9.404110580e+02 4.391189547e+03 4.391189532e+03 1.06 2.032390205e+03 2.032390209e+03 3.505149809e+03 3.505149793e+03 8.305336506e+02 8.305336492e+02 3.917002911e+03 3.917002897e+03 1.08 1.806834918e+03 1.806834922e+03 3.131856229e+03 3.131856215e+03 7.349014358e+02 7.349014345e+02 3.499753297e+03 3.499753284e+03 1.10 1.610034829e+03 1.610034833e+03 2.801852453e+03 2.801852439e+03 6.515056872e+02 6.515056861e+02 3.131626534e+03 3.131626523e+03 1.12 1.438453303e+03 1.438453306e+03 2.507790934e+03 2.507790927e+03 5.784507302e+02 5.784507297e+02 2.806056537e+03 2.806056526e+03 1.14 1.288535385e+03 1.288535387e+03 2.244836105e+03 2.244836099e+03 5.142369459e+02 5.142369455e+02 2.517464914e+03 2.517464902e+03 1.16 1.156912883e+03 1.156912885e+03 2.010127665e+03 2.010127656e+03 4.578400164e+02 4.578400149e+02 2.261221841e+03 2.261221832e+03 1.18 1.040742421e+03 1.040742423e+03 1.801600674e+03 1.801600669e+03 4.085107267e+02 4.085107255e+02 2.033509048e+03 2.033509041e+03 1.20 9.377783721e+02 9.377783742e+02 1.617224614e+03 1.617224610e+03 3.655767614e+02 3.655767610e+02 1.831028498e+03 1.831028494e+03 1.22 8.461897100e+02 8.461897116e+02 1.454728349e+03 1.454728342e+03 3.283271189e+02 3.283271185e+02 1.650757699e+03 1.650757695e+03 1.24 7.643809806e+02 7.643809822e+02 1.311572184e+03 1.311572180e+03 2.959791725e+02 2.959791721e+02 1.490024798e+03 1.490024788e+03 1.26 6.908796059e+02 6.908796076e+02 1.185125799e+03 1.185125790e+03 2.677191331e+02 2.677191328e+02 1.346636545e+03 1.346636539e+03 1.28 6.244130563e+02 6.244130577e+02 1.072955646e+03 1.072955643e+03 2.427775407e+02 2.427775405e+02 1.218796997e+03 1.218796995e+03 1.30 5.640527719e+02 5.640527732e+02 9.730711388e+02 9.730711357e+02 2.205043123e+02 2.205043121e+02 1.104943348e+03 1.104943344e+03 1.32 5.091940089e+02 5.091940101e+02 8.839386895e+02 8.839386862e+02 2.003986758e+02 2.003986755e+02 1.003652329e+03 1.003652324e+03 1.34 4.594096827e+02 4.594096838e+02 8.043278830e+02 8.043278767e+02 1.821025933e+02 1.821025931e+02 9.135367795e+02 9.135367741e+02 1.36 4.143704054e+02 4.143704065e+02 7.332264530e+02 7.332264502e+02 1.653953024e+02 1.653953022e+02 8.331755515e+02 8.331755490e+02 1.38 3.738042501e+02 3.738042511e+02 6.697627535e+02 6.697627524e+02 1.501566361e+02 1.501566360e+02 7.611541519e+02 7.611541496e+02 1.40 3.374421804e+02 3.374421813e+02 6.130838667e+02 6.130838635e+02 1.362999745e+02 1.362999741e+02 6.961858017e+02 6.961857995e+02 1.42 3.049855995e+02 3.049856003e+02 5.623008857e+02 5.623008847e+02 1.237317325e+02 1.237317325e+02 6.372266768e+02 6.372266728e+02 1.44 2.761024119e+02 2.761024127e+02 5.165221089e+02 5.165221067e+02 1.123438440e+02 1.123438438e+02 5.834989847e+02 5.834989822e+02 1.46 2.504335012e+02 2.504335019e+02 4.749191342e+02 4.749191345e+02 1.020158696e+02 1.020158695e+02 5.344153759e+02 5.344153736e+02 1.48 2.276052076e+02 2.276052083e+02 4.367898802e+02 4.367898784e+02 9.262090994e+01 9.262090984e+01 4.895098330e+02 4.895098299e+02 1.50 2.072486576e+02 2.072486582e+02 4.015892744e+02 4.015892727e+02 8.403549884e+01 8.403549875e+01 4.484126906e+02 4.484126882e+02 1.52 1.890249258e+02 1.890249264e+02 3.689207785e+02 3.689207769e+02 7.615170145e+01 7.615170137e+01 4.108171746e+02 4.108171728e+02 1.54 1.726501717e+02 1.726501725e+02 3.385154802e+02 3.385154803e+02 6.888589862e+01 6.888589855e+01 3.764475963e+02 3.764475946e+02 1.56 1.579087662e+02 1.579087666e+02 3.102048819e+02 3.102048805e+02 6.217744219e+01 6.217744212e+01 3.450465440e+02 3.450465421e+02 1.58 1.446422840e+02 1.446422844e+02 2.838726373e+02 2.838726367e+02 5.597846981e+01 5.597846975e+01 3.163646678e+02 3.163646669e+02 1.60 1.327178213e+02 1.327178220e+02 2.594167454e+02 2.594167441e+02 5.024676070e+01 5.024676075e+01 2.901553402e+02 2.901553387e+02 1.62 1.219997949e+02 1.219997956e+02 2.367432286e+02 2.367432280e+02 4.494616375e+01 4.494616380e+01 2.661816501e+02 2.661816488e+02 1.64 1.123418292e+02 1.123418295e+02 2.157700864e+02 2.157700853e+02 4.004866481e+01 4.004866479e+01 2.442288487e+02 2.442288473e+02 1.66 1.035918489e+02 1.035918491e+02 1.964282362e+02 1.964282352e+02 3.553451577e+01 3.553451575e+01 2.241123065e+02 2.241123054e+02 1.68 9.560260594e+01 9.560260623e+01 1.786569848e+02 1.786569839e+02 3.138971395e+01 3.138971399e+01 2.056757841e+02 2.056757829e+02 1.70 8.824519477e+01 8.824519504e+01 1.623963036e+02 1.623963031e+02 2.760223428e+01 2.760223431e+01 1.887814129e+02 1.887814119e+02 1.72 8.142125666e+01 8.142125692e+01 1.475810604e+02 1.475810599e+02 2.415948902e+01 2.415948899e+01 1.732988617e+02 1.732988608e+02 1.74 7.506668050e+01 7.506668074e+01 1.341391681e+02 1.341391674e+02 2.104758291e+01 2.104758289e+01 1.591011787e+02 1.591011784e+02 1.76 6.914240021e+01 6.914240043e+01 1.219916307e+02 1.219916300e+02 1.825120649e+01 1.825120647e+01 1.460682302e+02 1.460682296e+02 1.78 6.361914303e+01 6.361914324e+01 1.110531277e+02 1.110531273e+02 1.575360265e+01 1.575360263e+01 1.340921183e+02 1.340921179e+02 1.80 5.846872223e+01 5.846872243e+01 1.012330089e+02 1.012330085e+02 1.353658386e+01 1.353658384e+01 1.230798254e+02 1.230798249e+02 1.82 5.366306962e+01 5.366306980e+01 9.243674618e+01 9.243674564e+01 1.158061482e+01 1.158061480e+01 1.129518579e+02 1.129518574e+02 1.84 4.917543682e+01 4.917543696e+01 8.456784224e+01 8.456784173e+01 9.864973584e+00 9.864973573e+00 1.036394181e+02 1.036394176e+02 1.86 4.498183791e+01 4.498183804e+01 7.753007721e+01 7.753007690e+01 8.368006030e+00 8.368006024e+00 9.508309236e+01 9.508309211e+01 1.88 4.106231522e+01 4.106231531e+01 7.122979202e+01 7.122979173e+01 7.067490089e+00 7.067490084e+00 8.723237382e+01 8.723237329e+01 1.90 3.740153908e+01 3.740153919e+01 6.557774030e+01 6.557774003e+01 5.941125941e+00 5.941125937e+00 8.004463956e+01 8.004463934e+01 1.92 3.398830792e+01 3.398830802e+01 6.049012853e+01 6.049012827e+01 4.967161083e+00 4.967161079e+00 7.348331185e+01 7.348331147e+01 1.94 3.081398783e+01 3.081398793e+01 5.588909050e+01 5.588909026e+01 4.125136703e+00 4.125136700e+00 6.751493513e+01 6.751493494e+01 1.96 2.787066810e+01 2.787066821e+01 5.170376213e+01 5.170376191e+01 3.396691929e+00 3.396691926e+00 6.210590271e+01 6.210590231e+01 1.98 2.514998661e+01 2.514998669e+01 4.787299490e+01 4.787299469e+01 2.766277487e+00 2.766277486e+00 5.722033429e+01 5.722033412e+01 2.00 2.264276577e+01 2.264276584e+01 4.434877152e+01 4.434877132e+01 2.221530790e+00 2.221530793e+00 5.281945287e+01 5.281945266e+01 2.02 2.033896786e+01 2.033896793e+01 4.109766471e+01 4.109766452e+01 1.753038319e+00 1.753038321e+00 4.886167151e+01 4.886167134e+01 2.04 1.822770868e+01 1.822770875e+01 3.809838837e+01 3.809838819e+01 1.353416195e+00 1.353416192e+00 4.530295459e+01 4.530295439e+01 2.06 1.629732035e+01 1.629732040e+01 3.533625045e+01 3.533625029e+01 1.016118281e+00 1.016118283e+00 4.209748254e+01 4.209748239e+01 2.08 1.453548254e+01 1.453548259e+01 3.279805675e+01 3.279805659e+01 7.346773944e-01 7.346773940e-01 3.919873444e+01 3.919873430e+01 2.10 1.292943865e+01 1.292943869e+01 3.046995754e+01 3.046995739e+01 5.025816991e-01 5.025817002e-01 3.656106931e+01 3.656106918e+01 2.12 1.146630950e+01 1.146630955e+01 2.833714371e+01 2.833714363e+01 3.133677793e-01 3.133677781e-01 3.414178221e+01 3.414178209e+01 2.14 1.013350596e+01 1.013350600e+01 2.638389744e+01 2.638389729e+01 1.607000754e-01 1.607000744e-01 3.190339338e+01 3.190339326e+01 2.16 8.919216886e+00 8.919216920e+00 2.459371530e+01 2.459371516e+01 3.845112225e-02 3.845112217e-02 2.981562950e+01 2.981562939e+01 2.18 7.812908712e+00 7.812908735e+00 2.294952303e+01 2.294952290e+01 -5.920480002e-02 -5.920480041e-02 2.785634235e+01 2.785634225e+01 2.20 6.805720563e+00 6.805720591e+00 2.143400232e+01 2.143400226e+01 -1.376812474e-01 -1.376812474e-01 2.601082000e+01 2.601081990e+01 2.22 5.890601468e+00 5.890601486e+00 2.003004562e+01 2.003004544e+01 -2.018512762e-01 -2.018512767e-01 2.426978430e+01 2.426978420e+01 2.24 5.062067163e+00 5.062067185e+00 1.872133528e+01 1.872133523e+01 -2.559055852e-01 -2.559055852e-01 2.262722272e+01 2.262722266e+01 2.26 4.315612453e+00 4.315612472e+00 1.749301415e+01 1.749301410e+01 -3.032121572e-01 -3.032121572e-01 2.107888524e+01 2.107888520e+01 2.28 3.647051386e+00 3.647051403e+00 1.633236149e+01 1.633236144e+01 -3.462079035e-01 -3.462079035e-01 1.962129130e+01 1.962129118e+01 2.30 3.052118810e+00 3.052118824e+00 1.522933726e+01 1.522933721e+01 -3.863681904e-01 -3.863681904e-01 1.825107317e+01 1.825107317e+01 2.32 2.526379676e+00 2.526379688e+00 1.417681812e+01 1.417681803e+01 -4.243031694e-01 -4.243031694e-01 1.696470605e+01 1.696470605e+01 2.34 2.065246325e+00 2.065246335e+00 1.317038174e+01 1.317038170e+01 -4.600020612e-01 -4.600020612e-01 1.575846694e+01 1.575846696e+01 2.36 1.663999399e+00 1.663999403e+00 1.220764035e+01 1.220764035e+01 -4.931774347e-01 -4.931774347e-01 1.462844091e+01 1.462844095e+01 2.38 1.317810801e+00 1.317810802e+00 1.128735313e+01 1.128735308e+01 -5.235795758e-01 -5.235795758e-01 1.357053108e+01 1.357053105e+01 2.40 1.021771744e+00 1.021771750e+00 1.040869295e+01 1.040869290e+01 -5.511414737e-01 -5.511414737e-01 1.258048034e+01 1.258048031e+01 2.42 7.709262292e-01 7.709262325e-01 9.570898183e+00 9.570898141e+00 -5.759398056e-01 -5.759398056e-01 1.165390944e+01 1.165390937e+01 2.44 5.603102785e-01 5.603102801e-01 8.773211116e+00 8.773211078e+00 -5.981003459e-01 -5.981003459e-01 1.078637270e+01 1.078637270e+01 2.46 3.849974958e-01 3.849974977e-01 8.014888434e+00 8.014888398e+00 -6.177506594e-01 -6.177506594e-01 9.973433433e+00 9.973433461e+00 2.48 2.401515935e-01 2.401515949e-01 7.295201258e+00 7.295201224e+00 -6.350117654e-01 -6.350117654e-01 9.210756568e+00 9.210756539e+00 2.50 1.210866996e-01 1.210867007e-01 6.613429601e+00 6.613429569e+00 -6.499981508e-01 -6.499981508e-01 8.494214462e+00 8.494214426e+00 2.52 2.333614732e-02 2.333614803e-02 5.968856608e+00 5.968856579e+00 -6.628182300e-01 -6.628182300e-01 7.819996198e+00 7.819996173e+00 2.54 -5.727014863e-02 -5.727014816e-02 5.360762985e+00 5.360762959e+00 -6.735747775e-01 -6.735747775e-01 7.184704616e+00 7.184704592e+00 2.56 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