# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Pal-S-Mukhopadhyay-S--Ba-Pd # implementation = 2024--Pal-S--Ba-Pd--LAMMPS--ipr1 # composition = Ba3Pd # 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 2025-07-01 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 nan nan nan 1.30 nan nan nan 1.32 nan nan nan 1.34 nan nan nan 1.36 nan nan nan 1.38 nan nan nan 1.40 7.072844058e+05 nan nan 1.42 6.612695578e+05 nan nan 1.44 6.177257615e+05 nan nan 1.46 5.764786858e+05 nan nan 1.48 5.373662723e+05 nan nan 1.50 5.002394826e+05 nan nan 1.52 4.649630076e+05 nan nan 1.54 4.314144350e+05 nan nan 1.56 3.994819421e+05 6.401811385e+05 nan 1.58 3.690631733e+05 6.012475565e+05 6.893764093e+05 1.60 3.400653215e+05 5.641910808e+05 6.491382983e+05 1.62 3.124048164e+05 5.288920077e+05 6.108241874e+05 1.64 2.860055008e+05 4.952349178e+05 5.743128491e+05 1.66 2.607966086e+05 4.631101620e+05 5.394902999e+05 1.68 2.367112803e+05 4.324174456e+05 5.062492164e+05 1.70 2.136866469e+05 4.030684267e+05 4.744891359e+05 1.72 1.916646141e+05 3.749861853e+05 4.441182543e+05 1.74 1.705921875e+05 3.481031900e+05 4.150553665e+05 1.76 1.504208138e+05 3.223587006e+05 3.872299802e+05 1.78 1.311052616e+05 2.976953473e+05 3.605795289e+05 1.80 1.126033604e+05 2.740568109e+05 3.350456378e+05 1.82 9.490821079e+04 2.513883513e+05 3.105717596e+05 1.84 7.926266769e+04 2.296389398e+05 2.871023047e+05 1.86 6.594610864e+04 2.087622985e+05 2.645833734e+05 1.88 5.452506732e+04 1.887162770e+05 2.429636813e+05 1.90 4.465091348e+04 1.694617045e+05 2.221950277e+05 1.92 3.605987974e+04 1.509618480e+05 2.022329069e+05 1.94 2.895465307e+04 1.331820347e+05 1.830369677e+05 1.96 2.323296237e+04 1.160894225e+05 1.645707814e+05 1.98 1.862779401e+04 9.970381405e+04 1.468010821e+05 2.00 1.492369873e+04 8.480381929e+04 1.296973613e+05 2.02 1.194664110e+04 7.170576492e+04 1.132315819e+05 2.04 9.555835754e+03 6.034917001e+04 9.737768739e+04 2.06 7.637382991e+03 5.043849021e+04 8.277204806e+04 2.08 6.099208268e+03 4.173288293e+04 7.014494653e+04 2.10 4.866940234e+03 3.414136936e+04 5.917042803e+04 2.12 3.880538521e+03 2.788166884e+04 4.957326760e+04 2.14 3.091567443e+03 2.275703395e+04 4.112700724e+04 2.16 2.460999856e+03 1.856376402e+04 3.382213022e+04 2.18 1.957440407e+03 1.513419841e+04 2.779325952e+04 2.20 1.555663547e+03 1.233066863e+04 2.282615854e+04 2.22 1.235409357e+03 1.004024347e+04 1.873550553e+04 2.24 9.804044232e+02 8.170244851e+03 1.536820305e+04 2.26 7.775742444e+02 6.644531595e+03 1.259776836e+04 2.28 6.164156292e+02 5.400504008e+03 1.031965575e+04 2.30 4.885010098e+02 4.386707315e+03 8.447451823e+03 2.32 3.870799663e+02 3.560931389e+03 6.909774160e+03 2.34 3.067555387e+02 2.888638285e+03 5.647683109e+03 2.36 2.432183660e+02 2.341610940e+03 4.612540432e+03 2.38 1.930272658e+02 1.896811138e+03 3.764213339e+03 2.40 1.534318991e+02 1.535426708e+03 3.069566345e+03 2.42 1.222329260e+02 1.242085381e+03 2.501228920e+03 2.44 9.767235622e+01 1.004212941e+03 2.036601862e+03 2.46 7.834807755e+01 8.115132691e+02 1.657046478e+03 2.48 6.314757709e+01 6.555531170e+02 1.347215484e+03 2.50 5.119464256e+01 5.294335849e+02 1.094498693e+03 2.52 4.180383088e+01 4.275217567e+02 8.885508750e+02 2.54 3.444036803e+01 3.452270340e+02 7.208891402e+02 2.56 2.868551698e+01 2.788140217e+02 5.845550875e+02 2.58 2.420702455e+01 2.252471569e+02 4.738363797e+02 2.60 2.073607241e+01 1.820630085e+02 3.840400565e+02 2.62 1.805269653e+01 1.472666653e+02 3.113077282e+02 2.64 1.597747508e+01 1.192473717e+02 2.524676117e+02 2.66 1.436643609e+01 9.670802693e+01 2.049179112e+02 2.68 1.310719177e+01 7.860599379e+01 1.665302209e+02 2.70 1.211510085e+01 6.410280032e+01 1.355677629e+02 2.72 1.132900714e+01 5.252214381e+01 1.106160987e+02 2.74 1.070652941e+01 4.331497654e+01 9.052518205e+01 2.76 1.021817839e+01 3.603184585e+01 7.436169159e+01 2.78 9.841362640e+00 3.030145792e+01 6.137015353e+01 2.80 9.556125591e+00 2.581560299e+01 5.094024336e+01 2.82 9.342715028e+00 2.231922835e+01 4.257667869e+01 2.84 9.180957831e+00 1.960285209e+01 3.587630540e+01 2.86 9.050944513e+00 1.749598082e+01 3.051124637e+01 2.88 8.934351924e+00 1.586110761e+01 2.621563263e+01 2.90 8.815909462e+00 1.458842175e+01 2.277509390e+01 2.92 8.684500668e+00 1.359087024e+01 2.001760598e+01 2.94 8.533709045e+00 1.279962817e+01 1.780498634e+01 2.96 8.362192554e+00 1.216074711e+01 1.602623668e+01 2.98 8.173371738e+00 1.163163351e+01 1.459220399e+01 3.00 7.974143600e+00 1.117957131e+01 1.343153680e+01 3.02 7.773163628e+00 1.078089517e+01 1.248792587e+01 3.04 7.578947510e+00 1.042007047e+01 1.171809640e+01 3.06 7.398374721e+00 1.008848996e+01 1.108938580e+01 3.08 7.235646577e+00 9.782866417e+00 1.057752033e+01 3.10 7.091849781e+00 9.503020639e+00 1.016447169e+01 3.12 6.965094690e+00 9.249581751e+00 9.836105226e+00 3.14 6.851114324e+00 9.022403882e+00 9.580065508e+00 3.16 6.744156593e+00 8.819760579e+00 9.384368254e+00 3.18 6.637998544e+00 8.638389199e+00 9.236884424e+00 3.20 6.526929886e+00 8.474197839e+00 9.125130705e+00 3.22 6.406582513e+00 8.323239165e+00 9.036399170e+00 3.24 6.274524220e+00 8.182525618e+00 8.958564854e+00 3.26 6.130569166e+00 8.050390960e+00 8.880782540e+00 3.28 5.976486638e+00 7.926317786e+00 8.793893325e+00 3.30 5.815324182e+00 7.810364175e+00 8.690591726e+00 3.32 5.651094965e+00 7.702463276e+00 8.565487267e+00 3.34 5.488478194e+00 7.601891836e+00 8.415204906e+00 3.36 5.332582977e+00 7.506918019e+00 8.238405383e+00 3.38 5.188550142e+00 7.414220327e+00 8.035231539e+00 3.40 5.061218476e+00 7.319083371e+00 7.807351933e+00 3.42 4.954811528e+00 7.216140173e+00 7.558395812e+00 3.44 4.872573732e+00 7.100143403e+00 7.294209582e+00 3.46 4.816435563e+00 6.966658976e+00 7.022777793e+00 3.48 4.786804336e+00 6.812638353e+00 6.753717205e+00 3.50 4.782550616e+00 6.636856084e+00 6.497354017e+00 3.52 4.801207459e+00 6.440204956e+00 6.263524437e+00 3.54 4.839344168e+00 6.225833417e+00 6.060350380e+00 3.56 4.892996583e+00 5.999020559e+00 5.893258425e+00 3.58 4.957912439e+00 5.766465003e+00 5.764387206e+00 3.60 5.029837726e+00 5.535594552e+00 5.672609050e+00 3.62 5.104842849e+00 5.314021784e+00 5.614102908e+00 3.64 5.179551766e+00 5.108962558e+00 5.583224470e+00 3.66 5.251282841e+00 4.926687119e+00 5.573455492e+00 3.68 5.318050061e+00 4.772068834e+00 5.578258911e+00 3.70 5.378335708e+00 4.648272033e+00 5.591738461e+00 3.72 5.431013887e+00 4.556601955e+00 5.609070468e+00 3.74 5.475318275e+00 4.496527446e+00 5.626723821e+00 3.76 5.510627516e+00 4.465873193e+00 5.642510663e+00 3.78 5.536381911e+00 4.461157934e+00 5.655521478e+00 3.80 5.552124906e+00 4.478032883e+00 5.665937212e+00 3.82 5.557556392e+00 4.511760542e+00 5.674272018e+00 3.84 5.552590993e+00 4.557675258e+00 5.680693487e+00 3.86 5.537415769e+00 4.611581889e+00 5.684926233e+00 3.88 5.512539515e+00 4.670069596e+00 5.686269417e+00 3.90 5.478824618e+00 4.730653201e+00 5.683678121e+00 3.92 5.437493072e+00 4.791569838e+00 5.675894075e+00 3.94 5.390101187e+00 4.851700178e+00 5.661606218e+00 3.96 5.338482445e+00 4.910583999e+00 5.639622426e+00 3.98 5.284663388e+00 4.968395480e+00 5.609037692e+00 4.00 5.230761667e+00 5.025816905e+00 5.569387800e+00 4.02 5.178877113e+00 5.083651804e+00 5.520778951e+00 4.04 5.130985937e+00 5.142595461e+00 5.463982625e+00 4.06 5.088845976e+00 5.203156989e+00 5.400482589e+00 4.08 5.053918449e+00 5.265606504e+00 5.332459796e+00 4.10 5.027309631e+00 5.329951620e+00 5.262699421e+00 4.12 5.009734139e+00 5.395944878e+00 5.194360579e+00 4.14 5.001500035e+00 5.463117160e+00 5.130663781e+00 4.16 5.002514951e+00 5.530827762e+00 5.074611393e+00 4.18 5.012312081e+00 5.598320656e+00 5.028719530e+00 4.20 5.030094819e+00 5.664778074e+00 4.994795816e+00 4.22 5.054798552e+00 5.729365599e+00 4.973799770e+00 4.24 5.085166916e+00 5.791266326e+00 4.965805023e+00 4.26 5.119838115e+00 5.849704328e+00 4.970060913e+00 4.28 5.157433014e+00 5.903959367e+00 4.985132399e+00 4.30 5.196599040e+00 5.953375540e+00 5.009086797e+00 4.32 5.236024593e+00 5.997366654e+00 5.039694892e+00 4.34 5.274496556e+00 6.035420431e+00 5.074620387e+00 4.36 5.310954161e+00 6.067084423e+00 5.111581620e+00 4.38 5.344527985e+00 6.091916481e+00 5.148479445e+00 4.40 5.374519917e+00 6.109476794e+00 5.183492745e+00 4.42 5.400348154e+00 6.119340945e+00 5.215147560e+00 4.44 5.421553730e+00 6.121116278e+00 5.242367240e+00 4.46 5.437816201e+00 6.114461072e+00 5.264510377e+00 4.48 5.448967105e+00 6.099105734e+00 5.281400661e+00 4.50 5.454985358e+00 6.074874695e+00 5.293297632e+00 4.52 5.455946156e+00 6.041707161e+00 5.300715993e+00 4.54 5.452000452e+00 5.999674503e+00 5.304352234e+00 4.56 5.443370865e+00 5.948992149e+00 5.305073632e+00 4.58 5.430339782e+00 5.890024389e+00 5.303890384e+00 4.60 5.413228893e+00 5.823281779e+00 5.301908162e+00 4.62 5.392371540e+00 5.749412422e+00 5.300263174e+00 4.64 5.368081062e+00 5.669190137e+00 5.300045417e+00 4.66 5.340619903e+00 5.583503513e+00 5.302218869e+00 4.68 5.310174975e+00 5.493349664e+00 5.307548923e+00 4.70 5.276844441e+00 5.399834708e+00 5.316546800e+00 4.72 5.240639479e+00 5.304179893e+00 5.329437880e+00 4.74 5.201502231e+00 5.207728657e+00 5.346156700e+00 4.76 5.159338453e+00 5.111947077e+00 5.366366834e+00 4.78 5.114060957e+00 5.018409146e+00 5.389500226e+00 4.80 5.065638317e+00 4.928760021e+00 5.414808543e+00 4.82 5.014142442e+00 4.844654598e+00 5.441418888e+00 4.84 4.959788725e+00 4.767674624e+00 5.468387434e+00 4.86 4.902963183e+00 4.699233415e+00 5.494746539e+00 4.88 4.844232455e+00 4.640481475e+00 5.519543112e+00 4.90 4.784334418e+00 4.592227563e+00 5.541867852e+00 4.92 4.724149616e+00 4.554887553e+00 5.560876350e+00 4.94 4.664656351e+00 4.528468588e+00 5.575803862e+00 4.96 4.606874775e+00 4.512589750e+00 5.585975841e+00 4.98 4.551807202e+00 4.506534587e+00 5.590816336e+00 5.00 4.500382513e+00 4.509326648e+00 5.589856085e+00 5.02 4.453409254e+00 4.519814076e+00 5.582736866e+00 5.04 4.411522090e+00 4.536726137e+00 5.569172586e+00 5.06 4.375147428e+00 4.558725123e+00 5.548915737e+00 5.08 4.344507473e+00 4.584475252e+00 5.521770495e+00 5.10 4.319639323e+00 4.612699832e+00 5.487612836e+00 5.12 4.300422268e+00 4.642223869e+00 5.446413333e+00 5.14 4.286608460e+00 4.672003649e+00 5.398261864e+00 5.16 4.277853172e+00 4.701145725e+00 5.343392955e+00 5.18 4.273742338e+00 4.728918072e+00 5.282209847e+00 5.20 4.273816549e+00 4.754756051e+00 5.215304777e+00 5.22 4.277591784e+00 4.778265414e+00 5.143472431e+00 5.24 4.284577647e+00 4.799218988e+00 5.067713272e+00 5.26 4.294293971e+00 4.817484958e+00 4.989223665e+00 5.28 4.306286321e+00 4.832939465e+00 4.909370428e+00 5.30 4.320140592e+00 4.845458539e+00 4.829648896e+00 5.32 4.335496614e+00 4.854921305e+00 4.751625526e+00 5.34 4.352060528e+00 4.861214071e+00 4.676868372e+00 5.36 4.369614302e+00 4.864235410e+00 4.606870917e+00 5.38 4.387992481e+00 4.863902308e+00 4.542976331e+00 5.40 4.407035441e+00 4.860157392e+00 4.486309796e+00 5.42 4.426586001e+00 4.852977157e+00 4.437725813e+00 5.44 4.446494133e+00 4.842381007e+00 4.397775535e+00 5.46 4.466620717e+00 4.828440761e+00 4.366696504e+00 5.48 4.486840628e+00 4.811290071e+00 4.344424235e+00 5.50 4.507045403e+00 4.791133051e+00 4.330622515e+00 5.52 4.527145650e+00 4.768251166e+00 4.324727509e+00 5.54 4.547073281e+00 4.743007333e+00 4.325999989e+00 5.56 4.566783353e+00 4.715846137e+00 4.333580155e+00 5.58 4.586248033e+00 4.687289153e+00 4.346540415e+00 5.60 4.605442183e+00 4.657924650e+00 4.363932769e+00 5.62 4.624341280e+00 4.628391452e+00 4.384828825e+00 5.64 4.642922515e+00 4.599357317e+00 4.408351714e+00 5.66 4.661165626e+00 4.571492982e+00 4.433700132e+00 5.68 4.679053482e+00 4.545443660e+00 4.460165393e+00 5.70 4.696572474e+00 4.521800331e+00 4.487142740e+00 5.72 4.713712745e+00 4.501073382e+00 4.514138258e+00 5.74 4.730468318e+00 4.483670994e+00 4.540772692e+00 5.76 4.746837152e+00 4.469884206e+00 4.566783280e+00 5.78 4.762821160e+00 4.459879731e+00 4.592024415e+00 5.80 4.778425644e+00 4.453700746e+00 4.616451611e+00 5.82 4.793656866e+00 4.451274950e+00 4.640051756e+00 5.84 4.808520923e+00 4.452428498e+00 4.662810901e+00 5.86 4.823023720e+00 4.456904029e+00 4.684713303e+00 5.88 4.837170963e+00 4.464380834e+00 4.705741330e+00 5.90 4.850968158e+00 4.474495434e+00 4.725875391e+00 5.92 4.864420606e+00 4.486861074e+00 4.745093864e+00 5.94 4.877533403e+00 4.501085164e+00 4.763373049e+00 5.96 4.890311430e+00 4.516784029e+00 4.780687150e+00 5.98 4.902759357e+00 4.533594800e+00 4.797008285e+00 6.00 4.914881631e+00 4.551184508e+00 4.812306547e+00