# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = MgSSiS3 # 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 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 7.057808182e+02 nan nan 0.92 6.623512439e+02 nan nan 0.94 6.211923971e+02 nan nan 0.96 5.823660495e+02 nan nan 0.98 5.458698039e+02 4.179176104e+02 nan 1.00 5.116594402e+02 3.943361478e+02 nan 1.02 4.796670380e+02 3.722032888e+02 7.163929784e+02 1.04 4.498163534e+02 3.511215719e+02 6.750800830e+02 1.06 4.220396510e+02 3.311035261e+02 6.359800248e+02 1.08 3.963074011e+02 3.121541093e+02 5.990597344e+02 1.10 3.727270743e+02 2.942565615e+02 5.642563419e+02 1.12 3.535674080e+02 2.773799255e+02 5.314882516e+02 1.14 3.315253237e+02 2.614845556e+02 5.006632165e+02 1.16 3.082718229e+02 2.465261224e+02 4.716841733e+02 1.18 2.866966316e+02 2.324585107e+02 4.444534301e+02 1.20 2.666895460e+02 2.192359305e+02 4.188756883e+02 1.22 2.481322724e+02 2.068145145e+02 3.948603028e+02 1.24 2.309168343e+02 1.951536585e+02 3.723231708e+02 1.26 2.149455466e+02 1.842174202e+02 3.511887137e+02 1.28 2.001304071e+02 1.739764812e+02 3.313927160e+02 1.30 1.863935025e+02 1.644118028e+02 3.128877106e+02 1.32 1.736695895e+02 1.555232455e+02 2.956558166e+02 1.34 1.619156053e+02 1.473561764e+02 2.797485683e+02 1.36 1.511628619e+02 1.401416351e+02 2.654970842e+02 1.38 1.420513602e+02 1.357220089e+02 2.556505087e+02 1.40 1.316673773e+02 1.264520300e+02 2.387274402e+02 1.42 1.219793192e+02 1.176951074e+02 2.227603669e+02 1.44 1.129713643e+02 1.095137391e+02 2.078312264e+02 1.46 1.045955875e+02 1.018758543e+02 1.938808655e+02 1.48 9.680545432e+01 9.474478743e+01 1.808439504e+02 1.50 8.955819523e+01 8.808624365e+01 1.686593686e+02 1.52 8.281469576e+01 8.186861494e+01 1.572706593e+02 1.54 7.653914255e+01 7.606262443e+01 1.466254387e+02 1.56 7.069861693e+01 7.064099984e+01 1.366748726e+02 1.58 6.526267300e+01 6.557824063e+01 1.273732919e+02 1.60 6.020308419e+01 6.085045634e+01 1.186779164e+02 1.62 5.549365612e+01 5.643525132e+01 1.105486520e+02 1.64 5.111006622e+01 5.231163706e+01 1.029479296e+02 1.66 4.702972319e+01 4.845996021e+01 9.584057068e+01 1.68 4.323164181e+01 4.486183958e+01 8.919366776e+01 1.70 3.969632969e+01 4.150010743e+01 8.297647269e+01 1.72 3.640568392e+01 3.835875287e+01 7.716028998e+01 1.74 3.334289583e+01 3.542286629e+01 7.171837297e+01 1.76 3.049236271e+01 3.267858389e+01 6.662582153e+01 1.78 2.783960566e+01 3.011303254e+01 6.185948144e+01 1.80 2.537119290e+01 2.771427500e+01 5.739784559e+01 1.82 2.307466791e+01 2.547125555e+01 5.322095676e+01 1.84 2.093848218e+01 2.337374655e+01 4.931031284e+01 1.86 1.895193208e+01 2.141229609e+01 4.564877472e+01 1.88 1.710509942e+01 1.957817653e+01 4.222047632e+01 1.90 1.538878878e+01 1.786331619e+01 3.901071009e+01 1.92 1.379445702e+01 1.626020282e+01 3.600577120e+01 1.94 1.231416052e+01 1.476182798e+01 3.319286351e+01 1.96 1.094050959e+01 1.336164964e+01 3.056003380e+01 1.98 9.666607430e+00 1.205355834e+01 2.809611182e+01 2.00 8.485996261e+00 1.083184625e+01 2.579065532e+01 2.02 7.392626775e+00 9.691179003e+00 2.363389977e+01 2.04 6.380831537e+00 8.626569684e+00 2.161671192e+01 2.06 5.445300285e+00 7.633355072e+00 1.973054707e+01 2.08 4.581056948e+00 6.707173689e+00 1.796740963e+01 2.10 3.783438248e+00 5.843945506e+00 1.631981650e+01 2.12 3.048073778e+00 5.039853222e+00 1.478076326e+01 2.14 2.370867420e+00 4.291324879e+00 1.334369269e+01 2.16 1.747980009e+00 3.595017711e+00 1.200246554e+01 2.18 1.175813162e+00 2.947803073e+00 1.075133315e+01 2.20 6.509941636e-01 2.346747916e+00 9.584905288e+00 2.22 1.703618445e-01 1.789090860e+00 8.498110113e+00 2.24 -2.690466095e-01 1.272228800e+00 7.486170202e+00 2.26 -6.700080095e-01 7.937076196e-01 6.544585008e+00 2.28 -1.035124710e+00 3.512135503e-01 5.669114492e+00 2.30 -1.366835419e+00 -5.743493999e-02 4.855763787e+00 2.32 -1.667425322e+00 -4.342947642e-01 4.100768786e+00 2.34 -1.939035561e+00 -7.813053491e-01 3.400582665e+00 2.36 -2.183672116e+00 -1.100295343e+00 2.751863197e+00 2.38 -2.403214127e+00 -1.392988926e+00 2.151460858e+00 2.40 -2.599421700e+00 -1.661011719e+00 1.596407652e+00 2.42 -2.773943219e+00 -1.905896372e+00 1.083906608e+00 2.44 -2.928322204e+00 -2.129087796e+00 6.113218992e-01 2.46 -3.064003753e+00 -2.331948100e+00 1.761695733e-01 2.48 -3.182340568e+00 -2.515761239e+00 -2.238911943e-01 2.50 -3.284598628e+00 -2.681737392e+00 -5.910663111e-01 2.52 -3.371962500e+00 -2.831017080e+00 -9.274344966e-01 2.54 -3.445540330e+00 -2.964675057e+00 -1.234954568e+00 2.56 -3.506368522e+00 -3.083723973e+00 -1.515472289e+00 2.58 -3.555416141e+00 -3.189117825e+00 -1.770726822e+00 2.60 -3.593589036e+00 -3.281755219e+00 -2.002356812e+00 2.62 -3.621733715e+00 -3.362482438e+00 -2.211906106e+00 2.64 -3.640640991e+00 -3.432096348e+00 -2.400829152e+00 2.66 -3.651049392e+00 -3.491347125e+00 -2.570496080e+00 2.68 -3.653648377e+00 -3.540940843e+00 -2.722197494e+00 2.70 -3.649081346e+00 -3.581541905e+00 -2.857148985e+00 2.72 -3.637948475e+00 -3.613775345e+00 -2.976495385e+00 2.74 -3.620809371e+00 -3.638228999e+00 -3.081314779e+00 2.76 -3.598185574e+00 -3.655455547e+00 -3.172622285e+00 2.78 -3.570562897e+00 -3.665974455e+00 -3.251373617e+00 2.80 -3.538393629e+00 -3.670273789e+00 -3.318468440e+00 2.82 -3.502098604e+00 -3.668811945e+00 -3.374753541e+00 2.84 -3.462069139e+00 -3.662019267e+00 -3.421025809e+00 2.86 -3.418668861e+00 -3.650299580e+00 -3.458035047e+00 2.88 -3.372235407e+00 -3.634031638e+00 -3.486486622e+00 2.90 -3.323082037e+00 -3.613570480e+00 -3.507043961e+00 2.92 -3.271499132e+00 -3.589248713e+00 -3.520330907e+00 2.94 -3.217755605e+00 -3.561377721e+00 -3.526933928e+00 2.96 -3.162100222e+00 -3.530248802e+00 -3.527404210e+00 2.98 -3.104762837e+00 -3.496134229e+00 -3.522259620e+00 3.00 -3.045955552e+00 -3.459288255e+00 -3.511986557e+00 3.02 -2.985873793e+00 -3.419948049e+00 -3.497041696e+00 3.04 -2.924697323e+00 -3.378334574e+00 -3.477853627e+00 3.06 -2.862591177e+00 -3.334653401e+00 -3.454824399e+00 3.08 -2.799706541e+00 -3.289095466e+00 -3.428330975e+00 3.10 -2.736181560e+00 -3.241837775e+00 -3.398726599e+00 3.12 -2.672142086e+00 -3.193044041e+00 -3.366342082e+00 3.14 -2.607702369e+00 -3.142865275e+00 -3.331487018e+00 3.16 -2.542965685e+00 -3.091440307e+00 -3.294450920e+00 3.18 -2.478024910e+00 -3.038896252e+00 -3.255504300e+00 3.20 -2.412963029e+00 -2.985348909e+00 -3.214899677e+00 3.22 -2.347853594e+00 -2.930903093e+00 -3.172872534e+00 3.24 -2.282761108e+00 -2.875652886e+00 -3.129642216e+00 3.26 -2.217741355e+00 -2.819681805e+00 -3.085412781e+00 3.28 -2.152841650e+00 -2.763062870e+00 -3.040373806e+00 3.30 -2.088101011e+00 -2.705858553e+00 -2.994701139e+00 3.32 -2.023550247e+00 -2.648120591e+00 -2.948557625e+00 3.34 -1.959211937e+00 -2.589889625e+00 -2.902093786e+00 3.36 -1.895100282e+00 -2.531194614e+00 -2.855448466e+00 3.38 -1.831220816e+00 -2.472051979e+00 -2.808749453e+00 3.40 -1.767569918e+00 -2.412464370e+00 -2.762114059e+00 3.42 -1.704134088e+00 -2.352418940e+00 -2.715649688e+00 3.44 -1.640888901e+00 -2.291884935e+00 -2.669454365e+00 3.46 -1.577797545e+00 -2.230810325e+00 -2.623617253e+00 3.48 -1.514808776e+00 -2.169117043e+00 -2.578219140e+00 3.50 -1.451854061e+00 -2.106694171e+00 -2.533332919e+00 3.52 -1.388843557e+00 -2.043387953e+00 -2.489024033e+00 3.54 -1.325660360e+00 -1.978986790e+00 -2.445350915e+00 3.56 -1.262152136e+00 -1.913197894e+00 -2.402365410e+00 3.58 -1.198118592e+00 -1.845609379e+00 -2.360113173e+00 3.60 -1.133292124e+00 -1.775625276e+00 -2.318634068e+00 3.62 -1.067306665e+00 -1.702346083e+00 -2.277962533e+00 3.64 -9.996448778e-01 -1.624327726e+00 -2.238127947e+00 3.66 -9.295425076e-01 -1.539027114e+00 -2.199154973e+00 3.68 -8.557992435e-01 -1.441244633e+00 -2.161063896e+00 3.70 -7.763562012e-01 -1.316858082e+00 -2.123870939e+00 3.72 -6.871629266e-01 -1.057778106e+00 -2.087588567e+00 3.74 -5.780132941e-01 -7.833157873e-01 -2.052225788e+00 3.76 -3.976089759e-01 -7.059288805e-01 -2.017788424e+00 3.78 -1.230711814e-01 -6.422622836e-01 -1.984279382e+00 3.80 -7.251573481e-02 -5.862248132e-01 -1.951698904e+00 3.82 -3.430134279e-02 -5.354628472e-01 -1.920044812e+00 3.84 -2.658907937e-03 -4.887496164e-01 -1.889312731e+00 3.86 2.448909694e-02 -4.453386001e-01 -1.859496301e+00 3.88 4.820435771e-02 -4.047291006e-01 -1.830587387e+00 3.90 6.918957285e-02 -3.665618395e-01 -1.802576260e+00 3.92 8.816451960e-02 -3.305658430e-01 -1.775451777e+00 3.94 1.058348316e-01 -2.965287462e-01 -1.749201550e+00 3.96 1.227079416e-01 -2.642789748e-01 -1.723812095e+00 3.98 1.389018348e-01 -2.336744448e-01 -1.699268977e+00 4.00 1.540012510e-01 -2.045950716e-01 -1.675556945e+00 4.02 1.670983861e-01 -1.769376185e-01 -1.652660049e+00 4.04 1.771549223e-01 -1.506120446e-01 -1.630561758e+00 4.06 1.837041841e-01 -1.255388470e-01 -1.609245063e+00 4.08 1.876339491e-01 -1.016470829e-01 -1.588692567e+00 4.10 1.906589313e-01 -7.887286777e-02 -1.568886576e+00 4.12 1.930590302e-01 -5.715821622e-02 -1.549809177e+00 4.14 1.948454330e-01 -3.645013291e-02 -1.531442307e+00 4.16 1.960299105e-01 -1.669988982e-02 -1.513767822e+00 4.18 1.966215703e-01 2.137555507e-03 -1.496767550e+00 4.20 1.966265872e-01 2.010403344e-02 -1.480423346e+00 4.22 1.960478303e-01 3.723855167e-02 -1.464717138e+00 4.24 1.948843480e-01 5.357761852e-02 -1.449630971e+00 4.26 1.931190842e-01 6.915551377e-02 -1.435147039e+00 4.28 1.905334649e-01 8.400451719e-02 -1.421247721e+00 4.30 1.864947501e-01 9.815510312e-02 -1.407915610e+00 4.32 1.800153348e-01 1.116361071e-01 -1.395133534e+00 4.34 1.699127310e-01 1.244748696e-01 -1.382884584e+00 4.36 1.550722340e-01 1.366973609e-01 -1.371152123e+00 4.38 1.348305318e-01 1.483282898e-01 -1.359919813e+00 4.40 1.094152515e-01 1.593911995e-01 -1.349171619e+00 4.42 8.008167604e-02 1.699085520e-01 -1.338891824e+00 4.44 4.696767393e-02 1.799018032e-01 -1.329065037e+00 4.46 -1.283120944e-01 1.893914693e-01 -1.319676202e+00 4.48 -1.611648792e-01 1.983971870e-01 -1.310710598e+00 4.50 -1.554949407e-01 2.069377674e-01 -1.302153848e+00 4.52 -1.500171150e-01 2.150312444e-01 -1.293991920e+00 4.54 -1.447253424e-01 2.226949191e-01 -1.286211126e+00 4.56 -1.396137259e-01 2.299454000e-01 -1.278798126e+00 4.58 -1.346765284e-01 2.367986395e-01 -1.271739924e+00 4.60 -1.299081707e-01 2.432699679e-01 -1.265023866e+00 4.62 -1.253032284e-01 2.493741244e-01 -1.258637641e+00 4.64 -1.208564293e-01 2.551252855e-01 -1.252569275e+00 4.66 -1.165626507e-01 2.605370919e-01 -1.246807127e+00 4.68 -1.124169164e-01 2.656226728e-01 -1.241339888e+00 4.70 -1.084143940e-01 2.703946692e-01 -1.236156573e+00 4.72 -1.045503917e-01 2.748652548e-01 -1.231246518e+00 4.74 -1.008203555e-01 2.790461567e-01 -1.226599375e+00 4.76 -9.721723993e-02 2.829376358e-01 -1.222205172e+00 4.78 -9.368461345e-02 2.863203548e-01 -1.218055844e+00 4.80 -9.005912460e-02 2.884460065e-01 -1.214138978e+00 4.82 -8.608156660e-02 2.879918357e-01 -1.210352183e+00 4.84 -8.141977958e-02 2.831034317e-01 -1.206162752e+00 4.86 -7.569557958e-02 2.715301651e-01 -1.199732850e+00 4.88 -6.852079359e-02 2.509190005e-01 -1.186186272e+00 4.90 -5.955080661e-02 2.193471231e-01 -1.154815357e+00 4.92 -4.857132637e-02 1.761809586e-01 -1.085547662e+00 4.94 -3.565096262e-02 1.233398947e-01 -9.464780553e-01 4.96 -2.143559894e-02 6.699082272e-02 -6.984059027e-01 4.98 -7.802345452e-03 1.949210497e-02 -3.260144153e-01 5.00 -2.469895040e-24 -1.424490616e-22 -1.315257415e-22 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