# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pd-C # implementation = 2020--Jeong-G-U--Pd-C--LAMMPS--ipr1 # composition = C3Pd # 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 nan nan nan 0.84 1.096245558e+03 nan nan 0.86 1.010121579e+03 nan nan 0.88 9.301170740e+02 nan nan 0.90 8.558518316e+02 nan nan 0.92 7.869635236e+02 1.018084645e+03 nan 0.94 7.231075807e+02 9.437331227e+02 1.092735172e+03 0.96 6.639569536e+02 8.742859139e+02 1.015281724e+03 0.98 6.092017774e+02 8.094611179e+02 9.427903963e+02 1.00 5.585489592e+02 7.489889211e+02 8.749821278e+02 1.02 5.117217011e+02 6.926115703e+02 8.115900509e+02 1.04 4.684589758e+02 6.400832676e+02 7.523593307e+02 1.06 4.285149636e+02 5.911699994e+02 6.970469583e+02 1.08 3.916584642e+02 5.456493106e+02 6.454215031e+02 1.10 3.576722890e+02 5.033100336e+02 5.972628314e+02 1.12 3.263526448e+02 4.639519826e+02 5.523617967e+02 1.14 2.975085124e+02 4.273856178e+02 5.105199103e+02 1.16 2.709610287e+02 3.934316898e+02 4.715489932e+02 1.18 2.465428736e+02 3.619208671e+02 4.352708173e+02 1.20 2.240976690e+02 3.326933535e+02 4.015167372e+02 1.22 2.034793899e+02 3.055984991e+02 3.701273182e+02 1.24 1.845517919e+02 2.804944087e+02 3.409519612e+02 1.26 1.671878570e+02 2.572475510e+02 3.138485292e+02 1.28 1.512692581e+02 2.357323707e+02 2.886829763e+02 1.30 1.366858445e+02 2.158309065e+02 2.653289809e+02 1.32 1.233351480e+02 1.974324158e+02 2.436675861e+02 1.34 1.111219116e+02 1.804330091e+02 2.235868471e+02 1.36 9.995763854e+01 1.647352934e+02 2.049814871e+02 1.38 8.976016470e+01 1.502480276e+02 1.877525634e+02 1.40 8.045325121e+01 1.368857883e+02 1.718071431e+02 1.42 7.196619902e+01 1.245686489e+02 1.570579898e+02 1.44 6.423348400e+01 1.132218705e+02 1.434232613e+02 1.46 5.719441215e+01 1.027756057e+02 1.308262187e+02 1.48 5.079279442e+01 9.316461492e+01 1.191949466e+02 1.50 4.497664037e+01 8.432799591e+01 1.084620861e+02 1.52 3.969786997e+01 7.620892536e+01 9.856457714e+01 1.54 3.491204274e+01 6.875441327e+01 8.944341447e+01 1.56 3.057810355e+01 6.191506928e+01 8.104341329e+01 1.58 2.665814423e+01 5.564488099e+01 7.331298661e+01 1.60 2.311718023e+01 4.990100377e+01 6.620393318e+01 1.62 1.992294171e+01 4.464356176e+01 5.967123602e+01 1.64 1.704567794e+01 3.983545964e+01 5.367287103e+01 1.66 1.445797486e+01 3.544220485e+01 4.816962552e+01 1.68 1.213458442e+01 3.143173974e+01 4.312492626e+01 1.70 1.005226560e+01 2.777428330e+01 3.850467673e+01 1.72 8.189636049e+00 2.444218210e+01 3.427710314e+01 1.74 6.527033938e+00 2.140976989e+01 3.041260899e+01 1.76 5.046389220e+00 1.865323560e+01 2.688363770e+01 1.78 3.731103955e+00 1.615049923e+01 2.366454296e+01 1.80 2.565940879e+00 1.388109531e+01 2.073146658e+01 1.82 1.536919936e+00 1.182606347e+01 1.806222331e+01 1.84 6.312220550e-01 9.967845841e+00 1.563619245e+01 1.86 -1.629001164e-01 8.290158948e+00 1.343421578e+01 1.88 -8.562051274e-01 6.777700784e+00 1.143850165e+01 1.90 -1.458539577e+00 5.416263647e+00 9.632534743e+00 1.92 -1.978962056e+00 4.192783153e+00 8.000991382e+00 1.94 -2.426179890e+00 3.095249250e+00 6.529659954e+00 1.96 -2.808273874e+00 2.112623333e+00 5.205366252e+00 1.98 -3.132507131e+00 1.234761832e+00 4.015903442e+00 2.00 -3.405402953e+00 4.523458095e-01 2.949966407e+00 2.02 -3.632817275e+00 -2.431839290e-01 1.997090209e+00 2.04 -3.820004223e+00 -8.596866350e-01 1.147592458e+00 2.06 -3.971675342e+00 -1.404376707e+00 3.925193399e-01 2.08 -4.092053108e+00 -1.883874451e+00 -2.764048834e-01 2.10 -4.184919253e+00 -2.304252836e+00 -8.668251276e-01 2.12 -4.253658369e+00 -2.671080560e+00 -1.385799669e+00 2.14 -4.301297244e+00 -2.989469484e+00 -1.839853122e+00 2.16 -4.330540326e+00 -3.264270111e+00 -2.235253477e+00 2.18 -4.343801664e+00 -3.500055447e+00 -2.577973546e+00 2.20 -4.343233663e+00 -3.700968349e+00 -2.873449264e+00 2.22 -4.330752947e+00 -3.870752949e+00 -3.126615575e+00 2.24 -4.308063590e+00 -4.012790712e+00 -3.341950611e+00 2.26 -4.276677981e+00 -4.130133171e+00 -3.523516078e+00 2.28 -4.237935511e+00 -4.225531625e+00 -3.674994162e+00 2.30 -4.193019318e+00 -4.301464060e+00 -3.799721249e+00 2.32 -4.142971246e+00 -4.360159545e+00 -3.900718717e+00 2.34 -4.088705201e+00 -4.403620326e+00 -3.980721041e+00 2.36 -4.031019056e+00 -4.433641818e+00 -4.042201444e+00 2.38 -3.970605240e+00 -4.451830709e+00 -4.087395291e+00 2.40 -3.908060148e+00 -4.459621339e+00 -4.118321409e+00 2.42 -3.843892509e+00 -4.458290536e+00 -4.136801520e+00 2.44 -3.778530800e+00 -4.448971073e+00 -4.144477930e+00 2.46 -3.712329857e+00 -4.432663899e+00 -4.142829624e+00 2.48 -3.645576773e+00 -4.410249294e+00 -4.133186901e+00 2.50 -3.578496197e+00 -4.382497097e+00 -4.116744668e+00 2.52 -3.511255155e+00 -4.350076135e+00 -4.094574504e+00 2.54 -3.443967498e+00 -4.313562996e+00 -4.067635595e+00 2.56 -3.376698097e+00 -4.273450273e+00 -4.036784639e+00 2.58 -3.309466899e+00 -4.230154376e+00 -4.002784798e+00 2.60 -3.242252969e+00 -4.184023044e+00 -3.966313781e+00 2.62 -3.174998622e+00 -4.135342618e+00 -3.927971133e+00 2.64 -3.107613771e+00 -4.084345162e+00 -3.888284788e+00 2.66 -3.039980588e+00 -4.031215473e+00 -3.847716967e+00 2.68 -2.971958568e+00 -3.976097990e+00 -3.806669455e+00 2.70 -2.903390073e+00 -3.919103613e+00 -3.765488336e+00 2.72 -2.834106391e+00 -3.860316372e+00 -3.724468225e+00 2.74 -2.763934328e+00 -3.799799897e+00 -3.683856053e+00 2.76 -2.692703290e+00 -3.737603575e+00 -3.643854456e+00 2.78 -2.620252777e+00 -3.673768321e+00 -3.604624813e+00 2.80 -2.546440160e+00 -3.608331799e+00 -3.566289986e+00 2.82 -2.471148548e+00 -3.541333015e+00 -3.528936813e+00 2.84 -2.394294492e+00 -3.472816161e+00 -3.492618393e+00 2.86 -2.315835277e+00 -3.402833635e+00 -3.457356231e+00 2.88 -2.235775433e+00 -3.331448195e+00 -3.423142272e+00 2.90 -2.154172177e+00 -3.258734258e+00 -3.389940903e+00 2.92 -2.071139407e+00 -3.184778382e+00 -3.357690937e+00 2.94 -1.986849970e+00 -3.109679027e+00 -3.326307672e+00 2.96 -1.901535903e+00 -3.033545727e+00 -3.295685029e+00 2.98 -1.815486482e+00 -2.956497843e+00 -3.265697844e+00 3.00 -1.729043941e+00 -2.878663052e+00 -3.236204333e+00 3.02 -1.642596887e+00 -2.800175770e+00 -3.207048763e+00 3.04 -1.556571501e+00 -2.721175655e+00 -3.178064345e+00 3.06 -1.471420802e+00 -2.641806333e+00 -3.149076355e+00 3.08 -1.387612305e+00 -2.562214422e+00 -3.119905466e+00 3.10 -1.305614578e+00 -2.482548916e+00 -3.090371277e+00 3.12 -1.225883251e+00 -2.402960909e+00 -3.060295967e+00 3.14 -1.148847133e+00 -2.323603606e+00 -3.029508047e+00 3.16 -1.074895086e+00 -2.244632522e+00 -2.997846089e+00 3.18 -1.004364334e+00 -2.166205744e+00 -2.965162370e+00 3.20 -9.375307905e-01 -2.088484092e+00 -2.931326311e+00 3.22 -8.746019235e-01 -2.011631051e+00 -2.896227595e+00 3.24 -8.157124981e-01 -1.935812315e+00 -2.859778866e+00 3.26 -7.609233925e-01 -1.861194850e+00 -2.821917898e+00 3.28 -7.102234731e-01 -1.787945410e+00 -2.782609138e+00 3.30 -6.635343296e-01 -1.716228495e+00 -2.741844567e+00 3.32 -6.207174925e-01 -1.646203797e+00 -2.699643818e+00 3.34 -5.815836134e-01 -1.578023253e+00 -2.656053551e+00 3.36 -5.459029885e-01 -1.511827834e+00 -2.611146087e+00 3.38 -5.134167644e-01 -1.447744285e+00 -2.565017363e+00 3.40 -4.838481672e-01 -1.385882011e+00 -2.517784278e+00 3.42 -4.569131626e-01 -1.326330316e+00 -2.469581532e+00 3.44 -4.323300418e-01 -1.269156198e+00 -2.420558095e+00 3.46 -4.098275622e-01 -1.214402838e+00 -2.370873426e+00 3.48 -3.891514027e-01 -1.162088899e+00 -2.320693600e+00 3.50 -3.700688379e-01 -1.112208668e+00 -2.270187466e+00 3.52 -3.523716595e-01 -1.064733048e+00 -2.219522992e+00 3.54 -3.358774812e-01 -1.019611302e+00 -2.168863889e+00 3.56 -3.204296481e-01 -9.767734745e-01 -2.118366623e+00 3.58 -3.058960203e-01 -9.361332963e-01 -2.068177883e+00 3.60 -2.921714486e-01 -8.975914444e-01 -2.018432561e+00 3.62 -2.799435424e-01 -8.610389552e-01 -1.969252253e+00 3.64 -2.731286149e-01 -8.263606322e-01 -1.920744287e+00 3.66 -2.750325309e-01 -7.934382962e-01 -1.873001259e+00 3.68 -2.703331447e-01 -7.621537489e-01 -1.826101018e+00 3.70 -2.580447801e-01 -7.323913550e-01 -1.780107067e+00 3.72 -2.463447794e-01 -7.040401781e-01 -1.735069288e+00 3.74 -2.351866965e-01 -6.769956373e-01 -1.691024934e+00 3.76 -2.245330485e-01 -6.511606815e-01 -1.647999810e+00 3.78 -2.143530697e-01 -6.264465042e-01 -1.606009564e+00 3.80 -2.046209115e-01 -6.027728406e-01 -1.565061031e+00 3.82 -1.953142618e-01 -5.800137619e-01 -1.525153563e+00 3.84 -1.864133311e-01 -5.534069955e-01 -1.486280300e+00 3.86 -1.779001364e-01 -5.012143882e-01 -1.448429354e+00 3.88 -1.697580171e-01 -3.977817207e-01 -1.411584862e+00 3.90 -1.619713177e-01 -3.131172697e-01 -1.375727912e+00 3.92 -1.545251878e-01 -3.007638116e-01 -1.340837331e+00 3.94 -1.474032685e-01 -2.888927102e-01 -1.306890338e+00 3.96 -1.387944119e-01 -2.774808728e-01 -1.273863062e+00 3.98 -1.158844924e-01 -2.665076275e-01 -1.241730966e+00 4.00 -1.076242812e-01 -2.559542585e-01 -1.210469160e+00 4.02 -9.886631651e-02 -2.458036204e-01 -1.180052639e+00 4.04 -5.839000324e-02 -2.360398297e-01 -1.150456467e+00 4.06 -5.565801849e-02 -2.266480226e-01 -1.121655893e+00 4.08 -5.305073488e-02 -2.176141722e-01 -1.093626453e+00 4.10 -5.056266125e-02 -2.089249513e-01 -1.066344024e+00 4.12 -4.818853487e-02 -2.005676335e-01 -1.039784879e+00 4.14 -4.592331286e-02 -1.925300209e-01 -1.013925713e+00 4.16 -4.376216386e-02 -1.848003932e-01 -9.887436748e-01 4.18 -4.170046002e-02 -1.773674692e-01 -9.642163820e-01 4.20 -3.973376911e-02 -1.702203796e-01 -9.403219425e-01 4.22 -3.785784701e-02 -1.633486451e-01 -9.170389689e-01 4.24 -3.606863033e-02 -1.567421586e-01 -8.943465932e-01 4.26 -3.436222937e-02 -1.503911700e-01 -8.722244819e-01 4.28 -3.273492118e-02 -1.442862731e-01 -8.506528501e-01 4.30 -3.118314304e-02 -1.384183925e-01 -8.296124757e-01 4.32 -2.970348596e-02 -1.327787727e-01 -8.090847134e-01 4.34 -2.829268856e-02 -1.273589662e-01 -7.890515087e-01 4.36 -2.694763105e-02 -1.221508235e-01 -7.694954112e-01 4.38 -2.566532953e-02 -1.171464826e-01 -7.503995881e-01 4.40 -2.444293042e-02 -1.123383591e-01 -7.317478360e-01 4.42 -2.321691008e-02 -1.073879463e-01 -7.117458616e-01 4.44 -2.124564584e-02 -9.825462337e-02 -6.680764872e-01 4.46 -1.679602702e-02 -7.579754401e-02 -5.450722712e-01 4.48 -8.335685143e-03 -3.437905290e-02 -2.833701691e-01 4.50 -3.846998588e-24 -8.127701352e-23 -9.075140687e-23 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 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