# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re # implementation = 2018--Setyawan-W--W-Re--LAMMPS--ipr1 # composition = Re3W # 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 6.316840915e+03 nan nan 0.90 5.832834520e+03 nan nan 0.92 5.394788621e+03 nan nan 0.94 4.998129938e+03 nan nan 0.96 4.638000159e+03 nan nan 0.98 4.310165334e+03 5.869050301e+03 6.474189973e+03 1.00 3.995610795e+03 5.474557930e+03 6.013950933e+03 1.02 3.706361378e+03 5.117727118e+03 5.592726595e+03 1.04 3.439783706e+03 4.761266853e+03 5.206014009e+03 1.06 3.170796487e+03 4.428874507e+03 4.850952844e+03 1.08 2.907978157e+03 4.123480722e+03 4.525017084e+03 1.10 2.664321387e+03 3.841991831e+03 4.225970513e+03 1.12 2.438711992e+03 3.581833199e+03 3.951869087e+03 1.14 2.229474811e+03 3.340468629e+03 3.685594006e+03 1.16 2.037618277e+03 3.115759132e+03 3.420327765e+03 1.18 1.864010049e+03 2.906042361e+03 3.175293562e+03 1.20 1.706617565e+03 2.709716345e+03 2.948028590e+03 1.22 1.563595988e+03 2.501222213e+03 2.736664627e+03 1.24 1.433235508e+03 2.304336100e+03 2.539820939e+03 1.26 1.314056980e+03 2.119559693e+03 2.356295728e+03 1.28 1.204699290e+03 1.949527895e+03 2.185018823e+03 1.30 1.104160372e+03 1.793472941e+03 2.026850120e+03 1.32 1.011665498e+03 1.650165014e+03 1.881594683e+03 1.34 9.265234882e+02 1.518458316e+03 1.747525097e+03 1.36 8.480196628e+02 1.397298173e+03 1.623510523e+03 1.38 7.755402143e+02 1.285675207e+03 1.508525623e+03 1.40 7.086310892e+02 1.182667430e+03 1.395990297e+03 1.42 6.469725136e+02 1.087550256e+03 1.289267507e+03 1.44 5.901978773e+02 9.997048811e+02 1.190377182e+03 1.46 5.379720734e+02 9.185823508e+02 1.098781616e+03 1.48 4.899721028e+02 8.436893404e+02 1.013923213e+03 1.50 4.459105674e+02 7.745720213e+02 9.352733153e+02 1.52 4.055063879e+02 7.108324258e+02 8.623325966e+02 1.54 3.684818671e+02 6.520580646e+02 7.946685777e+02 1.56 3.345444343e+02 5.978705321e+02 7.318684594e+02 1.58 3.034364921e+02 5.479243923e+02 6.734997561e+02 1.60 2.749328039e+02 5.019025672e+02 6.191771559e+02 1.62 2.443111513e+02 4.595291817e+02 5.686121179e+02 1.64 2.162417068e+02 4.205266699e+02 5.215692724e+02 1.66 1.906904580e+02 3.846087041e+02 4.778301428e+02 1.68 1.674785050e+02 3.515326029e+02 4.372040520e+02 1.70 1.464328375e+02 3.208183852e+02 3.995505017e+02 1.72 1.274081541e+02 2.906201092e+02 3.646997555e+02 1.74 1.102915072e+02 2.629804510e+02 3.324646784e+02 1.76 9.495547493e+01 2.377061712e+02 3.026651478e+02 1.78 8.128513276e+01 2.146310147e+02 2.751347275e+02 1.80 6.921545033e+01 1.935991625e+02 2.497157790e+02 1.82 5.859902878e+01 1.744579932e+02 2.262706413e+02 1.84 4.932365931e+01 1.570494527e+02 2.046892869e+02 1.86 4.128140425e+01 1.412172723e+02 1.848781673e+02 1.88 3.436420048e+01 1.268218851e+02 1.667630409e+02 1.90 2.846305480e+01 1.137388980e+02 1.502597081e+02 1.92 2.346918237e+01 1.018417415e+02 1.352798414e+02 1.94 1.927253660e+01 9.101087396e+01 1.217388312e+02 1.96 1.576269869e+01 8.114460540e+01 1.095529814e+02 1.98 1.239623844e+01 7.031195665e+01 9.558594203e+01 2.00 9.557221644e+00 6.051842621e+01 8.306115219e+01 2.02 7.136653660e+00 5.171445211e+01 7.188187035e+01 2.04 5.022288323e+00 4.383345546e+01 6.192501230e+01 2.06 3.128665047e+00 3.682360581e+01 5.309905582e+01 2.08 1.432265523e+00 3.062757104e+01 4.531079915e+01 2.10 -6.490975806e-02 2.518800121e+01 3.846808355e+01 2.12 -1.372138165e+00 2.044730222e+01 3.247699744e+01 2.14 -2.504722381e+00 1.634606264e+01 2.724361235e+01 2.16 -3.478353959e+00 1.282061307e+01 2.268128330e+01 2.18 -4.308106509e+00 9.807146160e+00 1.873461802e+01 2.20 -5.009761706e+00 7.242096840e+00 1.533847025e+01 2.22 -5.599917387e+00 5.063284173e+00 1.241388965e+01 2.24 -6.093167473e+00 3.209414297e+00 9.883231365e+00 2.26 -6.501770417e+00 1.619555951e+00 7.670329334e+00 2.28 -6.837040794e+00 2.333102072e-01 5.702209526e+00 2.30 -7.109044052e+00 -9.952949364e-01 3.925687086e+00 2.32 -7.326941484e+00 -2.083241192e+00 2.327268364e+00 2.34 -7.498886272e+00 -3.042987824e+00 8.979299137e-01 2.36 -7.631773295e+00 -3.886204602e+00 -3.718198619e-01 2.38 -7.730277742e+00 -4.623962896e+00 -1.494537633e+00 2.40 -7.798027655e+00 -5.265767938e+00 -2.484107007e+00 2.42 -7.838177668e+00 -5.819901648e+00 -3.353193988e+00 2.44 -7.855057430e+00 -6.293931498e+00 -4.113536550e+00 2.46 -7.853249401e+00 -6.694660702e+00 -4.775855712e+00 2.48 -7.836604584e+00 -7.028499953e+00 -5.349805697e+00 2.50 -7.808412853e+00 -7.302398037e+00 -5.844264622e+00 2.52 -7.771662166e+00 -7.523547692e+00 -6.267811865e+00 2.54 -7.729180566e+00 -7.698768586e+00 -6.628554106e+00 2.56 -7.683531704e+00 -7.833059190e+00 -6.932947488e+00 2.58 -7.635540642e+00 -7.930914184e+00 -7.187081340e+00 2.60 -7.585728346e+00 -7.997545418e+00 -7.397288900e+00 2.62 -7.533770229e+00 -8.038141162e+00 -7.569833065e+00 2.64 -7.478835548e+00 -8.057587191e+00 -7.710752099e+00 2.66 -7.420054692e+00 -8.059659871e+00 -7.824482560e+00 2.68 -7.356533016e+00 -8.047521111e+00 -7.914613873e+00 2.70 -7.287162327e+00 -8.024172702e+00 -7.984028908e+00 2.72 -7.210720607e+00 -7.992204094e+00 -8.035105020e+00 2.74 -7.126919721e+00 -7.952882373e+00 -8.070525116e+00 2.76 -7.036046925e+00 -7.906841189e+00 -8.092506619e+00 2.78 -6.938583018e+00 -7.854382388e+00 -8.102517816e+00 2.80 -6.835036768e+00 -7.795556395e+00 -8.101734944e+00 2.82 -6.725850359e+00 -7.730230801e+00 -8.090805737e+00 2.84 -6.611410287e+00 -7.658132153e+00 -8.069837257e+00 2.86 -6.491795116e+00 -7.579078737e+00 -8.038811152e+00 2.88 -6.366915492e+00 -7.492912861e+00 -7.997728947e+00 2.90 -6.236566330e+00 -7.399626182e+00 -7.946607209e+00 2.92 -6.100518705e+00 -7.299859220e+00 -7.885393718e+00 2.94 -5.958873226e+00 -7.194533552e+00 -7.813917791e+00 2.96 -5.812041396e+00 -7.084572465e+00 -7.732013998e+00 2.98 -5.660846679e+00 -6.971407905e+00 -7.640638624e+00 3.00 -5.506268015e+00 -6.856421645e+00 -7.541583708e+00 3.02 -5.349286770e+00 -6.740736889e+00 -7.436600220e+00 3.04 -5.190885697e+00 -6.625040835e+00 -7.327305889e+00 3.06 -5.032048893e+00 -6.509931572e+00 -7.215228239e+00 3.08 -4.873761764e+00 -6.395986427e+00 -7.101835014e+00 3.10 -4.716983974e+00 -6.283760166e+00 -6.988490417e+00 3.12 -4.562449827e+00 -6.173757500e+00 -6.876339874e+00 3.14 -4.410788298e+00 -6.066053621e+00 -6.765647069e+00 3.16 -4.263022560e+00 -5.960649072e+00 -6.656017749e+00 3.18 -4.120015737e+00 -5.857760975e+00 -6.547004211e+00 3.20 -3.982355898e+00 -5.757602631e+00 -6.438109642e+00 3.22 -3.850654604e+00 -5.660345065e+00 -6.328800019e+00 3.24 -3.725548476e+00 -5.565138526e+00 -6.218534904e+00 3.26 -3.607698524e+00 -5.468877559e+00 -6.106777089e+00 3.28 -3.497791516e+00 -5.369888559e+00 -5.993180619e+00 3.30 -3.396541460e+00 -5.267993958e+00 -5.877599770e+00 3.32 -3.304689874e+00 -5.162842981e+00 -5.759893131e+00 3.34 -3.222119294e+00 -5.054736421e+00 -5.640001769e+00 3.36 -3.144294315e+00 -4.944547143e+00 -5.518278350e+00 3.38 -3.066924745e+00 -4.832771589e+00 -5.395310830e+00 3.40 -2.989559139e+00 -4.719735996e+00 -5.271710895e+00 3.42 -2.912274452e+00 -4.605778412e+00 -5.148092328e+00 3.44 -2.835143399e+00 -4.491250113e+00 -5.025030962e+00 3.46 -2.758236021e+00 -4.376516505e+00 -4.902994415e+00 3.48 -2.681621508e+00 -4.261958089e+00 -4.782404135e+00 3.50 -2.605370356e+00 -4.147971537e+00 -4.663547663e+00 3.52 -2.529556935e+00 -4.034971679e+00 -4.546677691e+00 3.54 -2.454262603e+00 -3.923369652e+00 -4.432055407e+00 3.56 -2.379577881e+00 -3.813542665e+00 -4.319947237e+00 3.58 -2.305566541e+00 -3.705864140e+00 -4.210623918e+00 3.60 -2.232268284e+00 -3.600707552e+00 -4.104360733e+00 3.62 -2.159748736e+00 -3.498446633e+00 -4.001459051e+00 3.64 -2.088105544e+00 -3.399455584e+00 -3.902324307e+00 3.66 -2.017385772e+00 -3.304109298e+00 -3.807464072e+00 3.68 -1.947565446e+00 -3.212783614e+00 -3.717405863e+00 3.70 -1.878611286e+00 -3.125855587e+00 -3.632679278e+00 3.72 -1.810482728e+00 -3.043688687e+00 -3.553783199e+00 3.74 -1.743131416e+00 -2.965525893e+00 -3.479536425e+00 3.76 -1.676500593e+00 -2.888763345e+00 -3.405991030e+00 3.78 -1.610524422e+00 -2.811791466e+00 -3.330693835e+00 3.80 -1.545127199e+00 -2.734565976e+00 -3.253541191e+00 3.82 -1.480222418e+00 -2.657145556e+00 -3.174496851e+00 3.84 -1.415711599e+00 -2.579593145e+00 -3.093574700e+00 3.86 -1.351479774e+00 -2.501965462e+00 -3.011027178e+00 3.88 -1.287458423e+00 -2.424299908e+00 -2.927102511e+00 3.90 -1.223701567e+00 -2.346637819e+00 -2.841911053e+00 3.92 -1.160391166e+00 -2.269029259e+00 -2.755538995e+00 3.94 -1.097748121e+00 -2.191534641e+00 -2.668092098e+00 3.96 -1.035994155e+00 -2.114226567e+00 -2.579698881e+00 3.98 -9.752772663e-01 -2.037188617e+00 -2.490514522e+00 4.00 -9.157027176e-01 -1.960517049e+00 -2.400725626e+00 4.02 -8.573874646e-01 -1.884328559e+00 -2.310556028e+00 4.04 -8.002141532e-01 -1.808764587e+00 -2.220273847e+00 4.06 -7.452990459e-01 -1.733995982e+00 -2.130199865e+00 4.08 -6.959470388e-01 -1.660161715e+00 -2.040640529e+00 4.10 -6.390671990e-01 -1.587235119e+00 -1.951731266e+00 4.12 -5.744575165e-01 -1.515183281e+00 -1.863572984e+00 4.14 -5.149773588e-01 -1.444018259e+00 -1.776264198e+00 4.16 -4.656551613e-01 -1.373823902e+00 -1.689901315e+00 4.18 -4.258361828e-01 -1.304692690e+00 -1.604578912e+00 4.20 -3.933294672e-01 -1.236711866e+00 -1.520390053e+00 4.22 -3.659690693e-01 -1.169930503e+00 -1.437426580e+00 4.24 -3.418686615e-01 -1.104375659e+00 -1.355779431e+00 4.26 -3.193180416e-01 -1.040073724e+00 -1.275538970e+00 4.28 -2.974495784e-01 -9.770589763e-01 -1.196795349e+00 4.30 -2.762424716e-01 -9.153694227e-01 -1.119638866e+00 4.32 -2.555559737e-01 -8.550439843e-01 -1.044160359e+00 4.34 -2.352557154e-01 -7.961233938e-01 -9.704516478e-01 4.36 -2.166524736e-01 -7.386481992e-01 -8.986045630e-01 4.38 -2.007819458e-01 -6.826447850e-01 -8.286865237e-01 4.40 -1.857654893e-01 -6.281269009e-01 -7.607469294e-01 4.42 -1.687034901e-01 -5.751064056e-01 -6.948372574e-01 4.44 -1.485364994e-01 -5.236040758e-01 -6.310125542e-01 4.46 -1.253332072e-01 -4.736657031e-01 -5.693348776e-01 4.48 -1.010762878e-01 -4.247719673e-01 -5.098710312e-01 4.50 -7.809682760e-02 -3.779106681e-01 -4.526618477e-01 4.52 -5.763424164e-02 -3.393263267e-01 -3.969443019e-01 4.54 -4.020506033e-02 -3.008882069e-01 -3.457298398e-01 4.56 -2.588191847e-02 -2.506981557e-01 -3.043391817e-01 4.58 -1.448565934e-02 -1.899914268e-01 -2.543085702e-01 4.60 -5.711555571e-03 -1.308884506e-01 -1.892689734e-01 4.62 7.929434153e-04 -8.136642550e-02 -1.222104440e-01 4.64 5.384781433e-03 -4.343573881e-02 -6.640257694e-02 4.66 8.404942599e-03 -1.631032649e-02 -2.528158785e-02 4.68 1.017251186e-02 1.830885576e-03 2.403179591e-03 4.70 1.098672402e-02 1.301169981e-02 1.941758947e-02 4.72 1.113247624e-02 1.916131376e-02 2.872491335e-02 4.74 1.088154843e-02 2.206118198e-02 3.309110678e-02 4.76 1.048230684e-02 2.334464035e-02 3.501696053e-02 4.78 1.007371321e-02 2.397820849e-02 3.596731273e-02 4.80 9.653540488e-03 2.408232672e-02 3.612349007e-02 4.82 9.209583916e-03 2.371362471e-02 3.557043706e-02 4.84 8.729774948e-03 2.292544503e-02 3.438816755e-02 4.86 8.209573055e-03 2.178867679e-02 3.268301518e-02 4.88 7.655749784e-03 2.040287146e-02 3.060430719e-02 4.90 7.076009275e-03 1.886935806e-02 2.830403709e-02 4.92 6.478055665e-03 1.727481511e-02 2.591222266e-02 4.94 5.869593094e-03 1.565224825e-02 2.347837238e-02 4.96 5.258325701e-03 1.402220187e-02 2.103330281e-02 4.98 4.651957625e-03 1.240522033e-02 1.860783050e-02 5.00 4.058193005e-03 1.082184801e-02 1.623277202e-02 5.02 3.484735979e-03 9.292629277e-03 1.393894392e-02 5.04 2.939290687e-03 7.838108498e-03 1.175716275e-02 5.06 2.429561267e-03 6.478830045e-03 9.718245067e-03 5.08 1.963251858e-03 5.235338288e-03 7.853007433e-03 5.10 1.548066600e-03 4.128177600e-03 6.192266399e-03 5.12 1.191690042e-03 3.177840113e-03 4.766760169e-03 5.14 8.975982586e-04 2.393595356e-03 3.590393034e-03 5.16 6.598501455e-04 1.759600388e-03 2.639400582e-03 5.18 4.712261196e-04 1.256602986e-03 1.884904479e-03 5.20 3.245065974e-04 8.653509263e-04 1.298026389e-03 5.22 2.127066884e-04 5.672178358e-04 8.508267537e-04 5.24 1.304657403e-04 3.479086409e-04 5.218629613e-04 5.26 7.311006511e-05 1.949601736e-04 2.924402604e-04 5.28 3.596842716e-05 9.591580575e-05 1.438737086e-04 5.30 1.436987788e-05 3.831967435e-05 5.747951153e-05 5.32 3.825234684e-06 1.020062582e-05 1.530093874e-05 5.34 3.381595084e-07 9.017586891e-07 1.352638034e-06 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