# 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 = HgS3 # 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 nan nan nan 0.80 3.470577435e+04 nan nan 0.82 2.995657779e+04 nan nan 0.84 2.595144910e+04 nan nan 0.86 2.254050559e+04 3.799027244e+04 nan 0.88 1.962157943e+04 3.310660183e+04 3.930698284e+04 0.90 1.712213929e+04 2.893525387e+04 3.439101455e+04 0.92 1.498321084e+04 2.534836031e+04 3.016642814e+04 0.94 1.315030179e+04 2.225384789e+04 2.651904807e+04 0.96 1.157296967e+04 1.958507187e+04 2.335647235e+04 0.98 1.020943997e+04 1.728709977e+04 2.060372628e+04 1.00 9.027033011e+03 1.530444983e+04 1.820527134e+04 1.02 7.998915370e+03 1.358238009e+04 1.611845102e+04 1.04 7.100232302e+03 1.207711024e+04 1.430457991e+04 1.06 6.308813354e+03 1.075868266e+04 1.272499797e+04 1.08 5.608694941e+03 9.603252843e+03 1.134332328e+04 1.10 4.989168905e+03 8.588263430e+03 1.013027152e+04 1.12 4.441391876e+03 7.691593780e+03 9.063423461e+03 1.14 3.957403291e+03 6.893336184e+03 8.123667550e+03 1.16 3.530829062e+03 6.178865050e+03 7.294089175e+03 1.18 3.156854862e+03 5.539030917e+03 6.560306792e+03 1.20 2.830941264e+03 4.968008265e+03 5.910750860e+03 1.22 2.547772056e+03 4.461266719e+03 5.335700840e+03 1.24 2.301275533e+03 4.014139337e+03 4.826113704e+03 1.26 2.085210532e+03 3.621154045e+03 4.373618025e+03 1.28 1.893980170e+03 3.276121129e+03 3.970367713e+03 1.30 1.723231837e+03 2.972621867e+03 3.609037890e+03 1.32 1.569883321e+03 2.704527235e+03 3.283618009e+03 1.34 1.431721547e+03 2.466220115e+03 2.989943943e+03 1.36 1.306855973e+03 2.252673799e+03 2.725219821e+03 1.38 1.193522024e+03 2.059840729e+03 2.487083723e+03 1.40 1.090207881e+03 1.884957529e+03 2.273083521e+03 1.42 9.957391455e+02 1.726246935e+03 2.080598323e+03 1.44 9.092453756e+02 1.582270551e+03 1.906896743e+03 1.46 8.300637937e+02 1.451510018e+03 1.749354003e+03 1.48 7.575945753e+02 1.332342342e+03 1.605753511e+03 1.50 6.912224218e+02 1.223187198e+03 1.474433601e+03 1.52 6.303590811e+02 1.122691377e+03 1.354123220e+03 1.54 5.745164483e+02 1.029856343e+03 1.243677929e+03 1.56 5.233299766e+02 9.440311268e+02 1.142040531e+03 1.58 4.765009031e+02 8.648029131e+02 1.048347219e+03 1.60 4.337255005e+02 7.918639649e+02 9.619778092e+02 1.62 3.946807484e+02 7.249072563e+02 8.824811214e+02 1.64 3.590422712e+02 6.635947636e+02 8.094504616e+02 1.66 3.265078011e+02 6.075667435e+02 7.424521402e+02 1.68 2.968146929e+02 5.564580208e+02 6.810166286e+02 1.70 2.697417290e+02 5.099118944e+02 6.246629740e+02 1.72 2.450984604e+02 4.675843928e+02 5.729367726e+02 1.74 2.227192285e+02 4.291375717e+02 5.254499415e+02 1.76 2.024643123e+02 3.942341875e+02 4.819035544e+02 1.78 1.842134863e+02 3.625428299e+02 4.420742381e+02 1.80 1.678498546e+02 3.337464137e+02 4.057687142e+02 1.82 1.532465246e+02 3.075525475e+02 3.727834863e+02 1.84 1.402632390e+02 2.837073341e+02 3.428923881e+02 1.86 1.287482272e+02 2.619990808e+02 3.158487552e+02 1.88 1.185421294e+02 2.422417164e+02 2.913913997e+02 1.90 1.094839238e+02 2.242526465e+02 2.692533273e+02 1.92 1.014185686e+02 2.078456929e+02 2.491727651e+02 1.94 9.420483981e+01 1.928364990e+02 2.309051548e+02 1.96 8.772024513e+01 1.790502688e+02 2.142333243e+02 1.98 8.185954922e+01 1.663282720e+02 1.989723083e+02 2.00 7.652740051e+01 1.545325348e+02 1.849677929e+02 2.02 7.163224948e+01 1.435502906e+02 1.720929964e+02 2.04 6.708766247e+01 1.332985692e+02 1.602478478e+02 2.06 6.281842882e+01 1.237244041e+02 1.493547068e+02 2.08 5.876665209e+01 1.147967355e+02 1.393465505e+02 2.10 5.489462643e+01 1.064936713e+02 1.301552649e+02 2.12 5.118233612e+01 9.879331463e+01 1.217072814e+02 2.14 4.762051436e+01 9.167087405e+01 1.139241168e+02 2.16 4.420398170e+01 8.509829095e+01 1.067244456e+02 2.18 4.092886266e+01 7.904414083e+01 1.000272783e+02 2.20 3.779220477e+01 7.347366071e+01 9.375624451e+01 2.22 3.479179200e+01 6.834894501e+01 8.784456006e+01 2.24 3.192584998e+01 6.362939051e+01 8.223963523e+01 2.26 2.919280285e+01 5.927242327e+01 7.690564305e+01 2.28 2.659115349e+01 5.523458911e+01 7.182245051e+01 2.30 2.411944399e+01 5.147300266e+01 6.698078012e+01 2.32 2.177623107e+01 4.794712217e+01 6.237611557e+01 2.34 1.956006067e+01 4.462071734e+01 5.800475604e+01 2.36 1.746944206e+01 4.146376268e+01 5.386268242e+01 2.38 1.550282238e+01 3.845383737e+01 4.994545433e+01 2.40 1.365856154e+01 3.557648304e+01 4.624815764e+01 2.42 1.193490755e+01 3.282407056e+01 4.276534168e+01 2.44 1.032997176e+01 3.019335681e+01 3.949095729e+01 2.46 8.841705298e+00 2.768287541e+01 3.641831102e+01 2.48 7.467875990e+00 2.529143791e+01 3.354002909e+01 2.50 6.206046464e+00 2.301779107e+01 3.084803990e+01 2.52 5.053553429e+00 2.086062274e+01 2.833358007e+01 2.54 4.007488712e+00 1.881855180e+01 2.598723024e+01 2.56 3.064682407e+00 1.689010689e+01 2.379898761e+01 2.58 2.221688502e+00 1.507370470e+01 2.175838174e+01 2.60 1.474773642e+00 1.336762907e+01 1.985463918e+01 2.62 8.199095549e-01 1.177001064e+01 1.807689987e+01 2.64 2.527697906e-01 1.027880748e+01 1.641448201e+01 2.66 -2.312685847e-01 8.891787212e+00 1.485719054e+01 2.68 -6.371175629e-01 7.606510950e+00 1.339564360e+01 2.70 -9.699643878e-01 6.420318996e+00 1.202159469e+01 2.72 -1.235250658e+00 5.330320941e+00 1.072819930e+01 2.74 -1.438643725e+00 4.333388292e+00 9.510174800e+00 2.76 -1.585999865e+00 3.426152112e+00 8.363785956e+00 2.78 -1.683318886e+00 2.605006676e+00 7.286614413e+00 2.80 -1.736690033e+00 1.866119405e+00 6.277128441e+00 2.82 -1.752229356e+00 1.205449549e+00 5.334186754e+00 2.84 -1.736009077e+00 6.187744829e-01 4.456668653e+00 2.86 -1.693979885e+00 1.017272851e-01 3.643331180e+00 2.88 -1.631887593e+00 -3.501559617e-01 2.892811527e+00 2.90 -1.555186046e+00 -7.413786265e-01 2.203643390e+00 2.92 -1.468948724e+00 -1.076417475e+00 1.574255410e+00 2.94 -1.377781874e+00 -1.359651609e+00 1.002965629e+00 2.96 -1.285742495e+00 -1.595292484e+00 4.879767290e-01 2.98 -1.196264766e+00 -1.787324034e+00 2.737251746e-02 3.00 -1.112098908e+00 -1.939464530e+00 -3.808841714e-01 3.02 -1.035266838e+00 -2.055162230e+00 -7.389519323e-01 3.04 -9.670395949e-01 -2.137632754e+00 -1.049109395e+00 3.06 -9.079424442e-01 -2.189934727e+00 -1.313751746e+00 3.08 -8.577946314e-01 -2.215062222e+00 -1.535385003e+00 3.10 -8.157913586e-01 -2.216016240e+00 -1.716617692e+00 3.12 -7.806340771e-01 -2.195820522e+00 -1.860149933e+00 3.14 -7.507092352e-01 -2.157480260e+00 -1.968759635e+00 3.16 -7.243028759e-01 -2.103919890e+00 -2.045285713e+00 3.18 -6.998199513e-01 -2.037931647e+00 -2.092608378e+00 3.20 -6.759616146e-01 -1.962135259e+00 -2.113626391e+00 3.22 -6.518177070e-01 -1.878941340e+00 -2.111231550e+00 3.24 -6.268644029e-01 -1.790518005e+00 -2.088280614e+00 3.26 -6.008950544e-01 -1.698762863e+00 -2.047565094e+00 3.28 -5.739188122e-01 -1.605283055e+00 -1.991779540e+00 3.30 -5.460554972e-01 -1.511386243e+00 -1.923489100e+00 3.32 -5.174619039e-01 -1.418085342e+00 -1.845097470e+00 3.34 -4.883027169e-01 -1.326119070e+00 -1.758816558e+00 3.36 -4.587450000e-01 -1.235988777e+00 -1.666639633e+00 3.38 -4.289574721e-01 -1.148009136e+00 -1.570320100e+00 3.40 -3.991099879e-01 -1.062366424e+00 -1.471358464e+00 3.42 -3.693728886e-01 -9.791742432e-01 -1.371000438e+00 3.44 -3.399162073e-01 -8.985152061e-01 -1.270249253e+00 3.46 -3.109087143e-01 -8.204616295e-01 -1.169894747e+00 3.48 -2.825167891e-01 -7.450796820e-01 -1.070560205e+00 3.50 -2.549031078e-01 -6.724331849e-01 -9.727646926e-01 3.52 -2.282251339e-01 -6.026020452e-01 -8.769934719e-01 3.54 -2.026334054e-01 -5.357123252e-01 -7.837628132e-01 3.56 -1.782696146e-01 -4.719590482e-01 -6.936610551e-01 3.58 -1.552644828e-01 -4.116051997e-01 -6.073501304e-01 3.60 -1.337354420e-01 -3.549540745e-01 -5.255254424e-01 3.62 -1.137841478e-01 -3.023073327e-01 -4.488530903e-01 3.64 -9.549386441e-02 -2.539283733e-01 -3.779145908e-01 3.66 -7.892678517e-02 -2.100213179e-01 -3.131752759e-01 3.68 -6.412138102e-02 -1.707208620e-01 -2.549696575e-01 3.70 -5.108990586e-02 -1.360856530e-01 -2.034928337e-01 3.72 -3.981623114e-02 -1.060930049e-01 -1.587946100e-01 3.74 -3.025423292e-02 -8.063523768e-02 -1.207766498e-01 3.76 -2.232700806e-02 -5.951833048e-02 -8.919352025e-02 3.78 -1.592724454e-02 -4.246370447e-02 -6.365864770e-02 3.80 -1.091910202e-02 -2.911402897e-02 -4.365629075e-02 3.82 -7.141949414e-03 -1.904392093e-02 -2.856061169e-02 3.84 -4.416226652e-03 -1.177620548e-02 -1.766266267e-02 3.86 -2.551509854e-03 -6.803920403e-03 -1.020544388e-02 3.88 -1.356526281e-03 -3.617380393e-03 -5.425975623e-03 3.90 -6.503740974e-04 -1.734327019e-03 -2.601474411e-03 3.92 -2.735991888e-04 -7.295973522e-04 -1.094394029e-03 3.94 -9.722622840e-05 -2.592699023e-04 -3.889046880e-04 3.96 -2.764282029e-05 -7.371418550e-05 -1.105712702e-04 3.98 -5.801971386e-06 -1.547192365e-05 -2.320788529e-05 4.00 -7.938159069e-07 -2.116842418e-06 -3.175263626e-06 4.02 -5.777415062e-08 -1.540644016e-07 -2.310966025e-07 4.04 -1.566327991e-09 -4.176874643e-09 -6.265311965e-09 4.06 -7.960879009e-12 -2.122901069e-11 -3.184351604e-11 4.08 -1.666590775e-15 -4.444242067e-15 -6.666363100e-15 4.10 -2.299823888e-22 -6.132863703e-22 -9.199295554e-22 4.12 -1.143537780e-39 -3.049434080e-39 -4.574151120e-39 4.14 -3.507228806e-167 -9.352610149e-167 -1.402891522e-166 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 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