# 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 = SSe3 # 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 nan nan nan 0.82 2.903383266e+04 nan nan 0.84 2.515076622e+04 nan nan 0.86 2.186879908e+04 nan nan 0.88 1.906949194e+04 3.211659144e+04 nan 0.90 1.666427374e+04 2.808256672e+04 nan 0.92 1.459291441e+04 2.462013124e+04 2.923794081e+04 0.94 1.280858021e+04 2.163334177e+04 2.571749723e+04 0.96 1.126989111e+04 1.904817089e+04 2.266955929e+04 0.98 9.940162510e+03 1.680755059e+04 2.002289981e+04 1.00 8.787282872e+03 1.486813905e+04 1.771849611e+04 1.02 7.784393928e+03 1.319153630e+04 1.570613118e+04 1.04 6.910314269e+03 1.173791861e+04 1.394626583e+04 1.06 6.147184206e+03 1.046864314e+04 1.240835150e+04 1.08 5.477930897e+03 9.352349742e+03 1.106448284e+04 1.10 4.887366110e+03 8.367194606e+03 9.886978970e+03 1.12 4.364198358e+03 7.496775742e+03 8.850908574e+03 1.14 3.900386750e+03 6.726264306e+03 7.936845600e+03 1.16 3.489167760e+03 6.041636632e+03 7.129848191e+03 1.18 3.124599981e+03 5.430614350e+03 6.416760282e+03 1.20 2.801883082e+03 4.883698342e+03 5.785307609e+03 1.22 2.517198586e+03 4.393971089e+03 5.224372896e+03 1.24 2.267040988e+03 3.956310089e+03 4.724735881e+03 1.26 2.047701908e+03 3.566712243e+03 4.279244523e+03 1.28 1.855210283e+03 3.221422190e+03 3.881953389e+03 1.30 1.685572700e+03 2.916348280e+03 3.527466153e+03 1.32 1.535086194e+03 2.647074142e+03 3.210686975e+03 1.34 1.400558005e+03 2.409103619e+03 2.926730856e+03 1.36 1.279374444e+03 2.198120189e+03 2.671161181e+03 1.38 1.169521442e+03 2.010138346e+03 2.440281059e+03 1.40 1.069516566e+03 1.841563461e+03 2.231228917e+03 1.42 9.782038051e+02 1.689317816e+03 2.041854529e+03 1.44 8.946300239e+02 1.551002683e+03 1.870362975e+03 1.46 8.180365614e+02 1.424894362e+03 1.715005871e+03 1.48 7.478368335e+02 1.309708681e+03 1.574029369e+03 1.50 6.835613387e+02 1.204342609e+03 1.445752739e+03 1.52 6.247849799e+02 1.107741885e+03 1.328689703e+03 1.54 5.710655856e+02 1.018897027e+03 1.221626098e+03 1.56 5.219361794e+02 9.369135774e+02 1.123581742e+03 1.58 4.769369870e+02 8.610761244e+02 1.033687737e+03 1.60 4.356578076e+02 7.908618338e+02 9.511130814e+02 1.62 3.977666385e+02 7.258987908e+02 8.750917336e+02 1.64 3.630011979e+02 6.659023893e+02 8.049784663e+02 1.66 3.311313075e+02 6.106189935e+02 7.402772372e+02 1.68 3.019347090e+02 5.597952129e+02 6.806147660e+02 1.70 2.751994453e+02 5.131754732e+02 6.256700445e+02 1.72 2.507327480e+02 4.705073387e+02 5.751219507e+02 1.74 2.283655913e+02 4.315432134e+02 5.286430315e+02 1.76 2.079505514e+02 3.960387293e+02 4.859133922e+02 1.78 1.893562843e+02 3.637492035e+02 4.466378503e+02 1.80 1.724644407e+02 3.344250552e+02 4.105598656e+02 1.82 1.571683454e+02 3.078108032e+02 3.774652167e+02 1.84 1.433686110e+02 2.836504770e+02 3.471709703e+02 1.86 1.309660895e+02 2.616951924e+02 3.195050973e+02 1.88 1.198568884e+02 2.417092035e+02 2.942908512e+02 1.90 1.099317316e+02 2.234757325e+02 2.713436529e+02 1.92 1.010777058e+02 2.068041449e+02 2.504750943e+02 1.94 9.318074761e+01 1.915335354e+02 2.314987360e+02 1.96 8.612846348e+01 1.775269888e+02 2.142357764e+02 1.98 7.981294253e+01 1.646605528e+02 1.985191174e+02 2.00 7.413336266e+01 1.528171337e+02 1.841949716e+02 2.02 6.899834280e+01 1.418875356e+02 1.711227117e+02 2.04 6.432754399e+01 1.317733076e+02 1.591739814e+02 2.06 6.005134339e+01 1.223888154e+02 1.482309036e+02 2.08 5.610858338e+01 1.136626450e+02 1.381846253e+02 2.10 5.244461687e+01 1.055386124e+02 1.289366570e+02 2.12 4.901169983e+01 9.797536999e+01 1.204022850e+02 2.14 4.577096733e+01 9.094316207e+01 1.125119767e+02 2.16 4.269374108e+01 8.441826889e+01 1.052081645e+02 2.18 3.976092051e+01 7.837786899e+01 9.843897867e+01 2.20 3.696049777e+01 7.279750982e+01 9.215346057e+01 2.22 3.428449734e+01 6.765060217e+01 8.630064356e+01 2.24 3.172702973e+01 6.290848191e+01 8.083082669e+01 2.26 2.928374585e+01 5.854056629e+01 7.569744620e+01 2.28 2.695161164e+01 5.451468064e+01 7.085914789e+01 2.30 2.472842319e+01 5.079756740e+01 6.628170035e+01 2.32 2.261229042e+01 4.735561564e+01 6.193925234e+01 2.34 2.060137893e+01 4.415580973e+01 5.781434832e+01 2.36 1.869387934e+01 4.116683370e+01 5.389641537e+01 2.38 1.688801149e+01 3.836019933e+01 5.017914028e+01 2.40 1.518201069e+01 3.571119634e+01 4.665785670e+01 2.42 1.357411139e+01 3.319947706e+01 4.332801090e+01 2.44 1.206253013e+01 3.080921062e+01 4.018472733e+01 2.46 1.064545010e+01 2.852891129e+01 3.722277189e+01 2.48 9.321005880e+00 2.635102696e+01 3.443652975e+01 2.50 8.087268603e+00 2.427116835e+01 3.181997333e+01 2.52 6.942232026e+00 2.228695014e+01 2.936664137e+01 2.54 5.883799291e+00 2.039683450e+01 2.706962942e+01 2.56 4.909770413e+00 1.859943512e+01 2.492159608e+01 2.58 4.017831063e+00 1.689332514e+01 2.291478883e+01 2.60 3.205542144e+00 1.527704354e+01 2.104109364e+01 2.62 2.470330890e+00 1.374909809e+01 1.929211242e+01 2.64 1.809483405e+00 1.230795355e+01 1.765927162e+01 2.66 1.220138917e+00 1.095201907e+01 1.613396283e+01 2.68 6.992860540e-01 9.679635973e+00 1.470771324e+01 2.70 2.437611613e-01 8.489066079e+00 1.337237690e+01 2.72 -1.497506477e-01 7.378480786e+00 1.212033309e+01 2.74 -4.847119415e-01 6.345951322e+00 1.094466808e+01 2.76 -7.647262494e-01 5.389438651e+00 9.839312694e+00 2.78 -9.935281077e-01 4.506787517e+00 8.799118473e+00 2.80 -1.174969567e+00 3.695719109e+00 7.819859697e+00 2.82 -1.313002966e+00 2.953827141e+00 6.898182782e+00 2.84 -1.411659807e+00 2.278575961e+00 6.031523987e+00 2.86 -1.475025655e+00 1.667300460e+00 5.217994311e+00 2.88 -1.507211058e+00 1.117209780e+00 4.456212224e+00 2.90 -1.512318607e+00 6.253943776e-01 3.745083112e+00 2.92 -1.494406382e+00 1.888358384e-01 3.083594001e+00 2.94 -1.457448190e+00 -1.955779141e-01 2.470685322e+00 2.96 -1.405291167e+00 -5.310335197e-01 1.905216046e+00 2.98 -1.341611480e+00 -8.207682383e-01 1.385975125e+00 3.00 -1.269869089e+00 -1.068041318e+00 9.116921670e-01 3.02 -1.193262639e+00 -1.276101049e+00 4.810376318e-01 3.04 -1.114685796e+00 -1.448148417e+00 9.262018221e-02 3.06 -1.036686387e+00 -1.587298925e+00 -2.550156092e-01 3.08 -9.614299335e-01 -1.696545126e+00 -5.633908424e-01 3.10 -8.906691878e-01 -1.778723353e+00 -8.340930679e-01 3.12 -8.257215218e-01 -1.836489074e+00 -1.068776170e+00 3.14 -7.674561685e-01 -1.872305696e+00 -1.269159262e+00 3.16 -7.162936816e-01 -1.888450874e+00 -1.437024475e+00 3.18 -6.722204085e-01 -1.887041619e+00 -1.574213615e+00 3.20 -6.348212413e-01 -1.870074283e+00 -1.682623497e+00 3.22 -6.033341338e-01 -1.839468475e+00 -1.764199954e+00 3.24 -5.767292546e-01 -1.797098641e+00 -1.820930462e+00 3.26 -5.538133398e-01 -1.744798968e+00 -1.854835209e+00 3.28 -5.333547812e-01 -1.684340423e+00 -1.867956767e+00 3.30 -5.142168346e-01 -1.617395519e+00 -1.862348232e+00 3.32 -4.954765130e-01 -1.545509398e+00 -1.840059929e+00 3.34 -4.765001958e-01 -1.470082058e+00 -1.803124773e+00 3.36 -4.569521058e-01 -1.392357343e+00 -1.753542407e+00 3.38 -4.367349050e-01 -1.313416609e+00 -1.693262351e+00 3.40 -4.158947862e-01 -1.234177601e+00 -1.624166438e+00 3.42 -3.945389187e-01 -1.155399359e+00 -1.548050829e+00 3.44 -3.727911415e-01 -1.077693567e+00 -1.466608155e+00 3.46 -3.507775703e-01 -1.001542122e+00 -1.381410247e+00 3.48 -3.286238304e-01 -9.273196792e-01 -1.293892137e+00 3.50 -3.064544954e-01 -8.553186600e-01 -1.205338121e+00 3.52 -2.843926358e-01 -7.857730079e-01 -1.116870787e+00 3.54 -2.625592934e-01 -7.188762756e-01 -1.029444062e+00 3.56 -2.410728754e-01 -6.547904282e-01 -9.438414516e-01 3.58 -2.200484619e-01 -5.936446278e-01 -8.606806889e-01 3.60 -1.995970259e-01 -5.355279253e-01 -7.804258963e-01 3.62 -1.798245626e-01 -4.804837996e-01 -7.034079720e-01 3.64 -1.608311293e-01 -4.285141339e-01 -6.298530385e-01 3.66 -1.427097968e-01 -3.795944016e-01 -5.599173078e-01 3.68 -1.255455197e-01 -3.336952068e-01 -4.937245842e-01 3.70 -1.094139349e-01 -2.908029776e-01 -4.314002149e-01 3.72 -9.438010463e-02 -2.509334030e-01 -3.730936107e-01 3.74 -8.049722644e-02 -2.141327557e-01 -3.189822153e-01 3.76 -6.780534329e-02 -1.804656054e-01 -2.692546529e-01 3.78 -5.633009659e-02 -1.499930112e-01 -2.240792853e-01 3.80 -4.608157907e-02 -1.227500483e-01 -1.835716455e-01 3.82 -3.705335961e-02 -9.873064101e-02 -1.477728999e-01 3.84 -2.922176897e-02 -7.788105162e-02 -1.166414567e-01 3.86 -2.254555272e-02 -6.009836368e-02 -9.005221572e-02 3.88 -1.696601309e-02 -4.523117521e-02 -6.779921660e-02 3.90 -1.240777130e-02 -3.308201958e-02 -4.960087586e-02 3.92 -8.780281858e-03 -2.341177171e-02 -3.510811542e-02 3.94 -5.980211466e-03 -1.594632118e-02 -2.391573053e-02 3.96 -3.894750045e-03 -1.038567892e-02 -1.557719341e-02 3.98 -2.405839529e-03 -6.415472117e-03 -9.622795841e-03 4.00 -1.395179991e-03 -3.720453234e-03 -5.580569538e-03 4.02 -7.497028880e-04 -1.999201741e-03 -2.998778025e-03 4.04 -3.670033253e-04 -9.786744715e-04 -1.468007325e-03 4.06 -1.600394097e-04 -4.267716156e-04 -6.401568313e-04 4.08 -6.031223863e-05 -1.608326227e-04 -2.412488777e-04 4.10 -1.883691600e-05 -5.023177518e-05 -7.534765935e-05 4.12 -4.593388565e-06 -1.224903614e-05 -1.837355410e-05 4.14 -8.009209002e-07 -2.135789067e-06 -3.203683598e-06 4.16 -8.722920566e-08 -2.326112151e-07 -3.489168226e-07 4.18 -4.766078137e-09 -1.270954170e-08 -1.906431255e-08 4.20 -8.931095330e-11 -2.381625421e-10 -3.572438132e-10 4.22 -2.785438836e-13 -7.427836896e-13 -1.114175534e-12 4.24 -3.026957496e-17 -8.071886657e-17 -1.210782998e-16 4.26 -1.848333228e-24 -4.928888607e-24 -7.393332911e-24 4.28 -1.072751394e-41 -2.860670384e-41 -4.291005576e-41 4.30 -2.702619897e-137 -7.206986392e-137 -1.081047959e-136 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00