# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Duan-X-Xie-F-Guo-X-et-al--Ta-He # implementation = 2019--Duan-X--Ta-He--LAMMPS--ipr1 # composition = He3Ta # 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 nan nan nan 0.92 1.436828299e+02 nan nan 0.94 1.300186545e+02 nan nan 0.96 1.174258638e+02 nan nan 0.98 1.058232960e+02 nan nan 1.00 9.521811049e+01 nan nan 1.02 8.544782121e+01 nan nan 1.04 7.651734494e+01 1.214261875e+02 1.400174325e+02 1.06 6.839269181e+01 1.101675045e+02 1.280921674e+02 1.08 6.093728624e+01 9.983111611e+01 1.170388048e+02 1.10 5.411806944e+01 9.024967114e+01 1.067650661e+02 1.12 4.794198933e+01 8.138387357e+01 9.726544380e+01 1.14 4.233407487e+01 7.324531095e+01 8.851156007e+01 1.16 3.719507556e+01 6.583077144e+01 8.035056130e+01 1.18 3.253579118e+01 5.903668901e+01 7.273106198e+01 1.20 2.835802069e+01 5.280610702e+01 6.571794880e+01 1.22 2.463220461e+01 4.704209048e+01 5.931465459e+01 1.24 2.127106207e+01 4.175102346e+01 5.343764297e+01 1.26 1.824665844e+01 3.696920884e+01 4.798635301e+01 1.28 1.556895316e+01 3.270562549e+01 4.296071489e+01 1.30 1.324554313e+01 2.888862076e+01 3.834310466e+01 1.32 1.125096638e+01 2.544973295e+01 3.413231072e+01 1.34 9.529360073e+00 2.236493916e+01 3.030370763e+01 1.36 8.054573048e+00 1.960789130e+01 2.681204644e+01 1.38 6.794309769e+00 1.714897015e+01 2.362736060e+01 1.40 5.737583867e+00 1.494664974e+01 2.071148002e+01 1.42 4.871448489e+00 1.299865381e+01 1.807426748e+01 1.44 4.181835897e+00 1.130042253e+01 1.572614002e+01 1.46 3.647038400e+00 9.814356777e+00 1.366064793e+01 1.48 3.241216430e+00 8.513493443e+00 1.185028163e+01 1.50 2.896854725e+00 7.369338781e+00 1.025846320e+01 1.52 2.583804799e+00 6.369422661e+00 8.868546007e+00 1.54 2.282594652e+00 5.504032895e+00 7.666011717e+00 1.56 1.982363199e+00 4.761731041e+00 6.625191565e+00 1.58 1.699915953e+00 4.134184258e+00 5.707922354e+00 1.60 1.451150907e+00 3.603888953e+00 4.916510319e+00 1.62 1.246163392e+00 3.149543265e+00 4.261475739e+00 1.64 1.082546565e+00 2.767169068e+00 3.750170555e+00 1.66 9.376869972e-01 2.439904846e+00 3.368818877e+00 1.68 8.078320938e-01 2.146977939e+00 3.041946249e+00 1.70 6.915732243e-01 1.893486664e+00 2.744404624e+00 1.72 5.876685429e-01 1.676224409e+00 2.474513610e+00 1.74 4.957836973e-01 1.490805284e+00 2.230763870e+00 1.76 4.156996238e-01 1.330018198e+00 2.010939755e+00 1.78 3.468902739e-01 1.182383867e+00 1.813580070e+00 1.80 2.851107851e-01 1.046717989e+00 1.636869406e+00 1.82 2.197623681e-01 9.216833743e-01 1.479281874e+00 1.84 1.563558030e-01 8.062137531e-01 1.337535366e+00 1.86 1.023733594e-01 6.995926190e-01 1.198719653e+00 1.88 6.411687348e-02 6.013629379e-01 1.063931359e+00 1.90 4.549040356e-02 5.113021940e-01 9.385778937e-01 1.92 4.612684185e-02 4.294009949e-01 8.273640677e-01 1.94 5.545267363e-02 3.555287240e-01 7.341671797e-01 1.96 6.908836558e-02 2.896213755e-01 6.603811950e-01 1.98 8.604238221e-02 2.314417605e-01 5.996851880e-01 2.00 1.055811428e-01 1.809825429e-01 5.441198929e-01 2.02 1.272862829e-01 1.381799118e-01 4.928402430e-01 2.04 1.510193365e-01 1.029696037e-01 4.453489371e-01 2.06 1.768514167e-01 7.428400175e-02 4.009937922e-01 2.08 2.050645554e-01 4.927744856e-02 3.596783666e-01 2.10 2.355280610e-01 2.900133916e-02 3.212228314e-01 2.12 2.683845360e-01 1.508111716e-02 2.855405485e-01 2.14 3.034286176e-01 9.120625914e-03 2.527170421e-01 2.16 3.400429075e-01 4.835972458e-03 2.224076569e-01 2.18 3.774158479e-01 7.459535621e-04 1.947120709e-01 2.20 4.144351961e-01 9.555506167e-04 1.695325146e-01 2.22 4.498161838e-01 7.523485619e-03 1.468419618e-01 2.24 4.822591473e-01 2.376146999e-02 1.265712000e-01 2.26 5.106179264e-01 5.242447501e-02 1.086698619e-01 2.28 5.334928837e-01 9.466140421e-02 9.314291327e-02 2.30 5.464918081e-01 1.483475827e-01 7.990278245e-02 2.32 5.502127886e-01 2.052523520e-01 6.898267770e-02 2.34 5.468626799e-01 2.625298576e-01 6.039513625e-02 2.36 5.387172693e-01 3.183840053e-01 5.413754474e-02 2.38 5.282478299e-01 3.710340202e-01 4.669488608e-02 2.40 5.174630900e-01 4.189204930e-01 3.279961414e-02 2.42 5.077679502e-01 4.608237526e-01 1.533807468e-02 2.44 4.996340229e-01 4.959876172e-01 -2.616665712e-03 2.46 4.905744535e-01 5.241374419e-01 -1.746184832e-02 2.48 4.802287348e-01 5.454815331e-01 -2.622714052e-02 2.50 4.689813766e-01 5.603158654e-01 -2.673782796e-02 2.52 4.571259837e-01 5.693955812e-01 -1.784210570e-02 2.54 4.449074058e-01 5.734979127e-01 -4.947081453e-05 2.56 4.325052301e-01 5.735060064e-01 2.093173730e-02 2.58 4.200629308e-01 5.700270094e-01 4.364285688e-02 2.60 4.076874843e-01 5.638332697e-01 6.790158718e-02 2.62 3.954553816e-01 5.555305881e-01 9.349419017e-02 2.64 3.834253166e-01 5.456320297e-01 1.199963981e-01 2.66 3.716389737e-01 5.345573498e-01 1.470135582e-01 2.68 3.601249038e-01 5.226516057e-01 1.740358521e-01 2.70 3.489029193e-01 5.101899684e-01 2.004987321e-01 2.72 3.379839943e-01 4.973855095e-01 2.258170357e-01 2.74 3.274142800e-01 4.844122389e-01 2.494429013e-01 2.76 3.171143834e-01 4.713974657e-01 2.708893425e-01 2.78 3.071244299e-01 4.584701739e-01 2.897807519e-01 2.80 2.974409406e-01 4.456461986e-01 3.058742364e-01 2.82 2.880592680e-01 4.330122476e-01 3.190606090e-01 2.84 2.789745726e-01 4.206080116e-01 3.293557220e-01 2.86 2.701777509e-01 4.084630092e-01 3.368847929e-01 2.88 2.617019902e-01 3.965975650e-01 3.419319466e-01 2.90 2.534587638e-01 3.850249937e-01 3.445943944e-01 2.92 2.454814292e-01 3.737529967e-01 3.452381738e-01 2.94 2.377611847e-01 3.627850129e-01 3.441524098e-01 2.96 2.302914719e-01 3.521214574e-01 3.416161212e-01 2.98 2.230629518e-01 3.417603791e-01 3.378876444e-01 3.00 2.160680950e-01 3.316992991e-01 3.332005091e-01 3.02 2.092998181e-01 3.219328410e-01 3.277566479e-01 3.04 2.027505873e-01 3.124542716e-01 3.217296904e-01 3.06 1.964128086e-01 3.032577093e-01 3.152671419e-01 3.08 1.902795373e-01 2.943373476e-01 3.084933837e-01 3.10 1.843439428e-01 2.856842794e-01 3.015066492e-01 3.12 1.785994362e-01 2.772925494e-01 2.943918797e-01 3.14 1.730395581e-01 2.691540408e-01 2.872132065e-01 3.16 1.676584593e-01 2.612619876e-01 2.800248271e-01 3.18 1.624500630e-01 2.536079890e-01 2.728669239e-01 3.20 1.574231276e-01 2.461962963e-01 2.657940472e-01 3.22 1.525569853e-01 2.390155730e-01 2.588313735e-01 3.24 1.478314987e-01 2.320347133e-01 2.519357937e-01 3.26 1.432563483e-01 2.252655706e-01 2.451658503e-01 3.28 1.388271011e-01 2.187006063e-01 2.385308855e-01 3.30 1.345385547e-01 2.123335704e-01 2.320387471e-01 3.32 1.303864736e-01 2.061584379e-01 2.256947327e-01 3.34 1.263658136e-01 2.001691539e-01 2.195021164e-01 3.36 1.224727199e-01 1.944389840e-01 2.134625435e-01 3.38 1.187028380e-01 1.888012774e-01 2.075764153e-01 3.40 1.150519829e-01 1.833327984e-01 2.018431447e-01 3.42 1.115163075e-01 1.780279726e-01 1.962613579e-01 3.44 1.081710356e-01 1.728818564e-01 1.908290804e-01 3.46 1.048518691e-01 1.678892733e-01 1.855439248e-01 3.48 1.016371262e-01 1.630455982e-01 1.804031213e-01 3.50 9.852338870e-02 1.583460804e-01 1.754038646e-01 3.52 9.550733733e-02 1.537866123e-01 1.705435516e-01 3.54 9.258577049e-02 1.493621602e-01 1.658181609e-01 3.56 8.975560956e-02 1.447479985e-01 1.612245736e-01 3.58 8.701385245e-02 1.392158425e-01 1.567600970e-01 3.60 8.435797819e-02 1.329049445e-01 1.524204150e-01 3.62 8.178484202e-02 1.260389625e-01 1.482032622e-01 3.64 7.929187794e-02 1.188659487e-01 1.441042676e-01 3.66 7.687834244e-02 1.116443705e-01 1.401213101e-01 3.68 7.360100924e-02 1.046238837e-01 1.362502658e-01 3.70 6.841497496e-02 9.803283391e-02 1.325693835e-01 3.72 6.165828111e-02 9.206619482e-02 1.289111246e-01 3.74 5.374787848e-02 8.687150217e-02 1.253558750e-01 3.76 4.514042602e-02 8.254680235e-02 1.219007473e-01 3.78 3.630995666e-02 7.913923635e-02 1.185429970e-01 3.80 2.771477263e-02 7.663337392e-02 1.152800306e-01 3.82 1.977421761e-02 7.452540542e-02 1.121088629e-01 3.84 1.284746676e-02 7.247682816e-02 1.090268955e-01 3.86 7.216485722e-03 7.048591656e-02 1.060315727e-01 3.88 3.074460205e-03 6.855099073e-02 1.031204001e-01 3.90 5.200466779e-04 6.667040870e-02 1.002909333e-01 3.92 -4.398982550e-04 6.490386103e-02 9.754082323e-02 3.94 -4.436716761e-04 6.312552452e-02 9.486798330e-02 3.96 -4.300408725e-04 6.139700715e-02 9.226998712e-02 3.98 -4.168760010e-04 5.971684750e-02 8.974465043e-02 4.00 -4.041605783e-04 5.808362568e-02 8.728985109e-02 4.02 -3.918786216e-04 5.649616637e-02 8.490382756e-02 4.04 -3.800154664e-04 5.495299880e-02 8.258437550e-02 4.06 -3.685552671e-04 5.345281307e-02 8.032953068e-02 4.08 -3.574830401e-04 5.199456127e-02 7.813772278e-02 4.10 -3.467846451e-04 5.051632378e-02 7.591606992e-02 4.12 -3.364465475e-04 4.820082395e-02 7.243865457e-02 4.14 -3.264556724e-04 4.490671717e-02 6.749345957e-02 4.16 -3.167995421e-04 4.080351535e-02 6.133474879e-02 4.18 -3.074662692e-04 3.609375092e-02 5.426631768e-02 4.20 -2.984445294e-04 3.099671273e-02 4.661709816e-02 4.22 -2.897223186e-04 2.573735751e-02 3.872451965e-02 4.24 -2.812886916e-04 2.053788227e-02 3.092187716e-02 4.26 -2.731331074e-04 1.560590036e-02 2.352058437e-02 4.28 -2.652467243e-04 1.112643136e-02 1.679816979e-02 4.30 -2.576238478e-04 7.254841659e-03 1.098767778e-02 4.32 -2.502546019e-04 4.111258800e-03 6.269297133e-03 4.34 -2.431304834e-04 1.776889326e-03 2.764834404e-03 4.36 -2.362420849e-04 2.923499382e-04 5.352105523e-04 4.38 -2.295793831e-04 -3.425344365e-04 -4.198390224e-04 4.40 -2.231348555e-04 -3.651985308e-04 -4.564702170e-04 4.42 -2.169015223e-04 -3.549474037e-04 -4.436438330e-04 4.44 -2.108698029e-04 -3.450283054e-04 -4.312336942e-04 4.46 -2.050328867e-04 -3.354298379e-04 -4.192246361e-04 4.48 -1.993847191e-04 -3.261439677e-04 -4.076082119e-04 4.50 -1.939169840e-04 -3.171546938e-04 -3.963631385e-04 4.52 -1.886238242e-04 -3.084533043e-04 -3.854787771e-04 4.54 -1.834988384e-04 -3.000301733e-04 -3.448715759e-04 4.56 -1.785357592e-04 -2.918726194e-04 -3.354727272e-04 4.58 -1.737296782e-04 -2.839754212e-04 -3.263750400e-04 4.60 -1.690732540e-04 -2.763244976e-04 -3.175605977e-04 4.62 -1.645632637e-04 -2.689156610e-04 -3.090262006e-04 4.64 -1.601926390e-04 -2.617359125e-04 -3.007553145e-04 4.66 -1.559580084e-04 -2.547815243e-04 -2.927451975e-04 4.68 -1.518531155e-04 -2.480405339e-04 -2.849806461e-04 4.70 -1.478746663e-04 -2.415087121e-04 -2.774579506e-04 4.72 -1.440174363e-04 -2.351765149e-04 -2.701653280e-04 4.74 -1.402775844e-04 -2.290376605e-04 -2.630957905e-04 4.76 -1.366512381e-04 -2.230863151e-04 -2.562429290e-04 4.78 -1.331338635e-04 -2.173143104e-04 -2.495967418e-04 4.80 -1.297222305e-04 -2.117170265e-04 -2.431521425e-04 4.82 -1.264126741e-04 -2.062881781e-04 -2.369020182e-04 4.84 -1.232013854e-04 -2.010210659e-04 -2.308384009e-04 4.86 -1.200852320e-04 -1.959105371e-04 -2.249554259e-04 4.88 -1.170613972e-04 -1.909526782e-04 -2.192487211e-04 4.90 -1.141262554e-04 -1.861407560e-04 -2.137103884e-04 4.92 -1.112768609e-04 -1.814700611e-04 -2.083349095e-04 4.94 -1.085103708e-04 -1.769360534e-04 -2.031169465e-04 4.96 -1.058241833e-04 -1.725343435e-04 -1.980518592e-04 4.98 -1.032158522e-04 -1.682609099e-04 -1.931346191e-04 5.00 -1.006824352e-04 -1.641107481e-04 -1.883597068e-04 5.02 -9.822147341e-05 -1.600801395e-04 -1.837224847e-04 5.04 -9.583080962e-05 -1.561648958e-04 -1.792184714e-04 5.06 -9.350800042e-05 -1.523615818e-04 -1.748433377e-04 5.08 -9.125084833e-05 -1.486662949e-04 -1.705929019e-04 5.10 -8.905738212e-05 -1.450756892e-04 -1.664631255e-04 5.12 -8.692533684e-05 -1.415863665e-04 -1.624501087e-04 5.14 -8.485300332e-05 -1.381949843e-04 -1.585500862e-04 5.16 -8.283821899e-05 -1.348985151e-04 -1.547594226e-04 5.18 -8.087936855e-05 -1.316938836e-04 -1.510746085e-04 5.20 -7.897452417e-05 -1.285781100e-04 -1.474922562e-04 5.22 -7.712202271e-05 -1.255483801e-04 -1.440090953e-04 5.24 -3.515549234e-05 -1.226020292e-04 -1.406219694e-04 5.26 -3.433195783e-05 -1.197363964e-04 -1.373278313e-04 5.28 -3.353093504e-05 -1.169489104e-04 -1.341237402e-04 5.30 -3.275173991e-05 -1.142371922e-04 -1.310069596e-04 5.32 -3.199379229e-05 -1.115991577e-04 -1.279751691e-04 5.34 -3.125630500e-05 -1.090321879e-04 -1.250252200e-04 5.36 -3.053863862e-05 -1.065340750e-04 -1.221545545e-04 5.38 -2.984017589e-05 -1.041026864e-04 -1.193607036e-04 5.40 -2.916041876e-05 -1.017362235e-04 -1.166416750e-04 5.42 -2.849879261e-05 -9.943269878e-05 -1.139951704e-04 5.44 -2.785464319e-05 -9.718992721e-05 -1.114185727e-04 5.46 -2.722745226e-05 -9.500610099e-05 -1.089098090e-04 5.48 -2.661687930e-05 -9.287990013e-05 -1.064675172e-04 5.50 -2.602222477e-05 -9.080906071e-05 -1.040888991e-04 5.52 -2.544306402e-05 -8.879206520e-05 -1.017722561e-04 5.54 -2.487903616e-05 -8.682766143e-05 -9.951614464e-05 5.56 -2.432952056e-05 -6.487872150e-05 -9.731808225e-05 5.58 -2.379426512e-05 -6.345137366e-05 -9.517706048e-05 5.60 -2.327270778e-05 -6.206055408e-05 -9.309083113e-05 5.62 -2.276452938e-05 -6.070541168e-05 -9.105811752e-05 5.64 -2.226929533e-05 -5.938478754e-05 -8.907718132e-05 5.66 -2.178665493e-05 -5.809774649e-05 -8.714661973e-05 5.68 -2.131621321e-05 -5.684323524e-05 -8.526485286e-05 5.70 -2.085766403e-05 -5.562043741e-05 -8.343065612e-05 5.72 -2.041058112e-05 -5.442821631e-05 -8.164232446e-05 5.74 -1.997476352e-05 -5.326603606e-05 -7.989905409e-05 5.76 -1.954975173e-05 -5.213267128e-05 -7.819900692e-05 5.78 -1.913533365e-05 -5.102755641e-05 -7.654133462e-05 5.80 -1.873117710e-05 -4.994980559e-05 -7.492470839e-05 5.82 -1.833694937e-05 -4.889853164e-05 -7.334779747e-05 5.84 -1.795245144e-05 -4.787320384e-05 -7.180980576e-05 5.86 -1.757736681e-05 -4.687297817e-05 -7.030946725e-05 5.88 -1.721140847e-05 -4.589708924e-05 -6.884563386e-05 5.90 -1.685433817e-05 -4.494490179e-05 -6.741735269e-05 5.92 -1.650596149e-05 -4.401589731e-05 -6.602384596e-05 5.94 -1.616597726e-05 -4.310927269e-05 -6.466390903e-05 5.96 -1.583415835e-05 -4.222442227e-05 -6.333663340e-05 5.98 -1.551028396e-05 -4.136075724e-05 -6.204113586e-05 6.00 -1.519414003e-05 -4.051770674e-05 -6.077656010e-05