# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Lee-B-M-Lee-B-J--Zr-H # implementation = 2014--Lee-B-M--Zr-H--LAMMPS--ipr1 # composition = H3Zr # 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 6.634262921e+01 nan nan 0.92 6.246961394e+01 nan nan 0.94 5.882834680e+01 nan nan 0.96 5.540497855e+01 nan nan 0.98 5.218644088e+01 6.654283918e+01 nan 1.00 4.916040467e+01 6.275451186e+01 nan 1.02 4.631524225e+01 5.918708683e+01 7.435857620e+01 1.04 4.363999276e+01 5.582782614e+01 7.074251085e+01 1.06 4.112432957e+01 5.266466686e+01 6.731734585e+01 1.08 3.875852949e+01 4.968619189e+01 6.407247744e+01 1.10 3.653344321e+01 4.688160210e+01 6.099788970e+01 1.12 3.444046676e+01 4.424068960e+01 5.808412180e+01 1.14 3.247151385e+01 4.175381182e+01 5.532223793e+01 1.16 3.061898901e+01 3.941186628e+01 5.270379959e+01 1.18 2.887576152e+01 3.720626593e+01 5.022083963e+01 1.20 2.723514011e+01 3.512891501e+01 4.786583791e+01 1.22 2.569084846e+01 3.317218551e+01 4.563169816e+01 1.24 2.423700157e+01 3.132889407e+01 4.351172604e+01 1.26 2.286808295e+01 2.959227957e+01 4.149960816e+01 1.28 2.157892279e+01 2.795598119e+01 3.958939201e+01 1.30 2.036467704e+01 2.641401726e+01 3.777546667e+01 1.32 1.922080740e+01 2.496076469e+01 3.605254443e+01 1.34 1.814306235e+01 2.359093916e+01 3.441564306e+01 1.36 1.712745909e+01 2.229957607e+01 3.286006889e+01 1.38 1.617026650e+01 2.108201225e+01 3.138140059e+01 1.40 1.526798892e+01 1.993386841e+01 2.997547369e+01 1.42 1.441735104e+01 1.885103246e+01 2.863836580e+01 1.44 1.361528352e+01 1.782964357e+01 2.736638255e+01 1.46 1.285890957e+01 1.686607700e+01 2.615604416e+01 1.48 1.214553234e+01 1.595692980e+01 2.500407278e+01 1.50 1.147262309e+01 1.509900717e+01 2.390738040e+01 1.52 1.083781017e+01 1.428930960e+01 2.286305745e+01 1.54 1.023886868e+01 1.352502078e+01 2.186836204e+01 1.56 9.673710798e+00 1.280349614e+01 2.092070975e+01 1.58 9.140376836e+00 1.212225206e+01 2.001766406e+01 1.60 8.637026801e+00 1.147895585e+01 1.915692730e+01 1.62 8.161932589e+00 1.087141612e+01 1.833633217e+01 1.64 7.713470699e+00 1.029757398e+01 1.755383375e+01 1.66 7.290115439e+00 9.755494597e+00 1.680750199e+01 1.68 6.890432606e+00 9.243359419e+00 1.609551469e+01 1.70 6.513073597e+00 8.759458802e+00 1.541615092e+01 1.72 6.156769928e+00 8.302185160e+00 1.476778479e+01 1.74 5.820328127e+00 7.870026545e+00 1.414887976e+01 1.76 5.502624978e+00 7.461560631e+00 1.355798311e+01 1.78 5.202603097e+00 7.075449105e+00 1.299372098e+01 1.80 4.919266803e+00 6.710432415e+00 1.245479355e+01 1.82 4.651678272e+00 6.365324861e+00 1.193997063e+01 1.84 4.398953952e+00 6.039010012e+00 1.144808754e+01 1.86 4.160261227e+00 5.730436421e+00 1.097804120e+01 1.88 3.934815289e+00 5.438613613e+00 1.052878649e+01 1.90 3.721876236e+00 5.162608353e+00 1.009933291e+01 1.92 3.520746355e+00 4.901541138e+00 9.688741355e+00 1.94 3.330767578e+00 4.654582930e+00 9.296121153e+00 1.96 3.151319121e+00 4.420952098e+00 8.920627311e+00 1.98 2.981815258e+00 4.199911558e+00 8.561457893e+00 2.00 2.821703255e+00 3.990766098e+00 8.217851590e+00 2.02 2.670461427e+00 3.792859876e+00 7.889085438e+00 2.04 2.527597320e+00 3.605574076e+00 7.574472681e+00 2.06 2.392646015e+00 3.428324717e+00 7.273360768e+00 2.08 2.265168528e+00 3.260560599e+00 6.985129474e+00 2.10 2.144750318e+00 3.101761379e+00 6.709189137e+00 2.12 2.030999884e+00 2.951435772e+00 6.444979004e+00 2.14 1.923547452e+00 2.809119857e+00 6.191965678e+00 2.16 1.822043734e+00 2.674375496e+00 5.949641660e+00 2.18 1.726158772e+00 2.546788848e+00 5.717523976e+00 2.20 1.635580846e+00 2.425968970e+00 5.495152884e+00 2.22 1.550015447e+00 2.311546517e+00 5.282090670e+00 2.24 1.469184316e+00 2.203172503e+00 5.077920493e+00 2.26 1.392824531e+00 2.100517155e+00 4.882245322e+00 2.28 1.320687660e+00 2.003268819e+00 4.694686910e+00 2.30 1.252538950e+00 1.911132950e+00 4.514884847e+00 2.32 1.188156573e+00 1.823831142e+00 4.342495654e+00 2.34 1.127330910e+00 1.741100235e+00 4.177191932e+00 2.36 1.069863880e+00 1.662691459e+00 4.018661561e+00 2.38 1.015568303e+00 1.588369637e+00 3.866606936e+00 2.40 9.642673032e-01 1.517912434e+00 3.720744255e+00 2.42 9.157937419e-01 1.451109644e+00 3.580802835e+00 2.44 8.699896868e-01 1.387762524e+00 3.446524473e+00 2.46 8.267059071e-01 1.327683161e+00 3.317662839e+00 2.48 7.858013988e-01 1.270693884e+00 3.193982896e+00 2.50 7.471429361e-01 1.216626697e+00 3.075260362e+00 2.52 7.106046470e-01 1.165322755e+00 2.961281185e+00 2.54 6.760676129e-01 1.116631862e+00 2.851841059e+00 2.56 6.434194900e-01 1.070412002e+00 2.746744958e+00 2.58 6.125541514e-01 1.026528895e+00 2.645806694e+00 2.60 5.833713490e-01 9.848555769e-01 2.548848497e+00 2.62 5.557763935e-01 9.452719999e-01 2.455700624e+00 2.64 5.296798521e-01 9.076646620e-01 2.366200972e+00 2.66 5.049972624e-01 8.719262510e-01 2.280194729e+00 2.68 4.816488618e-01 8.379553098e-01 2.197534025e+00 2.70 4.595593317e-01 8.056559207e-01 2.118077615e+00 2.72 4.386575558e-01 7.749374056e-01 2.041690564e+00 2.74 4.188763903e-01 7.457140438e-01 1.968243960e+00 2.76 4.001524479e-01 7.179048043e-01 1.897614631e+00 2.78 3.824258925e-01 6.914330925e-01 1.829684881e+00 2.80 3.656402450e-01 6.662265112e-01 1.764342238e+00 2.82 3.497422004e-01 6.422166338e-01 1.701479214e+00 2.84 3.346823210e-01 6.193387906e-01 1.640993073e+00 2.86 3.204619143e-01 5.975318650e-01 1.582785615e+00 2.88 3.071513765e-01 5.767381026e-01 1.526762969e+00 2.90 2.943686690e-01 5.569029290e-01 1.472835393e+00 2.92 2.822005860e-01 5.379747777e-01 1.420917089e+00 2.94 2.706579699e-01 5.199049279e-01 1.370926018e+00 2.96 2.597053588e-01 5.026473498e-01 1.322783731e+00 2.98 2.493093087e-01 4.861585593e-01 1.276415209e+00 3.00 2.394382822e-01 4.703974793e-01 1.231748702e+00 3.02 2.300625427e-01 4.553253096e-01 1.188715584e+00 3.04 2.211540544e-01 4.409054025e-01 1.147250209e+00 3.06 2.126863879e-01 4.271031460e-01 1.107289780e+00 3.08 2.046346305e-01 4.138858527e-01 1.068774216e+00 3.10 1.969753016e-01 4.012226549e-01 1.031646030e+00 3.12 1.896862728e-01 3.890844047e-01 9.958502141e-01 3.14 1.827466918e-01 3.774435804e-01 9.613341264e-01 3.16 1.761369111e-01 3.662741969e-01 9.280473842e-01 3.18 1.698384199e-01 3.555517215e-01 8.959417624e-01 3.20 1.638337802e-01 3.452529941e-01 8.649710970e-01 3.22 1.581065663e-01 3.353561512e-01 8.350911921e-01 3.24 1.526413073e-01 3.258405549e-01 8.062597319e-01 3.26 1.474234329e-01 3.166867245e-01 7.784361961e-01 3.28 1.424392225e-01 3.078762727e-01 7.515817799e-01 3.30 1.376757563e-01 2.993918448e-01 7.256593169e-01 3.32 1.331208701e-01 2.912170615e-01 7.006332063e-01 3.34 1.287631114e-01 2.833364641e-01 6.764693427e-01 3.36 1.245916994e-01 2.757354635e-01 6.531350494e-01 3.38 1.205964854e-01 2.684002912e-01 6.305990152e-01 3.40 1.167679172e-01 2.613179535e-01 6.088312334e-01 3.42 1.130970042e-01 2.544761879e-01 5.878029437e-01 3.44 1.095752847e-01 2.478634218e-01 5.674865772e-01 3.46 1.061947956e-01 2.414687337e-01 5.478557035e-01 3.48 1.029480433e-01 2.352818164e-01 5.289850878e-01 3.50 9.982797607e-02 2.292929417e-01 5.133118077e-01 3.52 9.682795826e-02 2.234929284e-01 5.068926089e-01 3.54 9.394174606e-02 2.178731101e-01 4.989302163e-01 3.56 9.116346433e-02 2.124253067e-01 4.819107360e-01 3.58 8.848758488e-02 2.071417960e-01 4.654462460e-01 3.60 8.590890601e-02 2.020152877e-01 4.495170730e-01 3.62 8.342253314e-02 1.970388984e-01 4.341043225e-01 3.64 8.102386055e-02 1.922061285e-01 4.191898445e-01 3.66 7.870855423e-02 1.875108396e-01 4.047562022e-01 3.68 7.647253561e-02 1.829472338e-01 3.907866409e-01 3.70 7.431196634e-02 1.785098341e-01 3.772650588e-01 3.72 7.222323379e-02 1.741934656e-01 3.641759794e-01 3.74 7.020293755e-02 1.699932377e-01 3.515045246e-01 3.76 6.824787661e-02 1.659045280e-01 3.392363892e-01 3.78 6.635503730e-02 1.619229660e-01 3.273578168e-01 3.80 6.452158195e-02 1.580444188e-01 3.158555763e-01 3.82 6.274483819e-02 1.542649771e-01 3.047169399e-01 3.84 6.102228892e-02 1.505809417e-01 2.939296619e-01 3.86 5.935156278e-02 1.469888115e-01 2.834819584e-01 3.88 5.773042530e-02 1.434852715e-01 2.733624879e-01 3.90 5.615677046e-02 1.400671819e-01 2.635603329e-01 3.92 5.462861282e-02 1.367315679e-01 2.540649823e-01 3.94 5.314408010e-02 1.334756095e-01 2.448663145e-01 3.96 5.170140618e-02 1.302966325e-01 2.359545812e-01 3.98 5.029892458e-02 1.271921000e-01 2.273203921e-01 4.00 4.893506222e-02 1.241596039e-01 2.189547002e-01 4.02 4.693902723e-02 1.211968573e-01 2.108487875e-01 4.04 3.536209723e-02 1.183016873e-01 2.029942520e-01 4.06 -3.560677230e-03 1.154720283e-01 1.953829945e-01 4.08 -5.323160668e-02 1.127059151e-01 1.880072064e-01 4.10 -5.209298388e-02 1.100014776e-01 1.808593580e-01 4.12 -4.973004347e-02 1.073569345e-01 1.739321873e-01 4.14 -4.746589396e-02 1.047705880e-01 1.672186893e-01 4.16 -4.529696026e-02 1.022408195e-01 1.607121056e-01 4.18 -4.321977352e-02 9.976608375e-02 1.544059146e-01 4.20 -4.123096911e-02 9.734490540e-02 1.482938223e-01 4.22 -3.932728463e-02 9.497587431e-02 1.423697532e-01 4.24 -3.750555781e-02 9.265764178e-02 1.366278417e-01 4.26 -3.576272446e-02 9.009405541e-02 1.310624241e-01 4.28 -3.409581630e-02 8.149110873e-02 1.256680302e-01 4.30 -3.250195893e-02 5.618497924e-02 1.204393765e-01 4.32 -3.097836965e-02 4.427733204e-02 1.153713584e-01 4.34 -2.952235532e-02 5.593393179e-02 1.104590438e-01 4.36 -2.813131028e-02 5.444420383e-02 1.056976661e-01 4.38 -2.680271420e-02 5.299655073e-02 1.010826181e-01 4.40 -2.586155719e-02 5.158959637e-02 9.660944596e-02 4.42 -3.088654921e-02 5.022201960e-02 9.227384341e-02 4.44 -4.764622456e-02 4.889255160e-02 8.807164613e-02 4.46 -1.649605430e-02 4.759997354e-02 8.399882650e-02 4.48 3.805763503e-02 4.634311422e-02 8.005148853e-02 4.50 3.691423304e-02 4.512084789e-02 7.622586295e-02 4.52 3.580392417e-02 4.393209220e-02 7.251830259e-02 4.54 3.472579721e-02 4.277580615e-02 6.892527785e-02 4.56 3.367896423e-02 4.165098829e-02 6.544337247e-02 4.58 3.266256010e-02 4.055667485e-02 6.206927938e-02 4.60 3.167574193e-02 3.949193811e-02 5.879979676e-02 4.62 3.071768859e-02 3.845588473e-02 5.563182429e-02 4.64 2.978760021e-02 3.744765424e-02 5.256235949e-02 4.66 2.888469771e-02 3.646641756e-02 4.958849425e-02 4.68 2.800822228e-02 3.551137562e-02 4.670741153e-02 4.70 2.715743493e-02 3.458175803e-02 4.391638208e-02 4.72 2.633161605e-02 3.367682183e-02 4.121276144e-02 4.74 2.553006491e-02 3.279585030e-02 3.859398695e-02 4.76 2.475209925e-02 3.193815179e-02 3.605757492e-02 4.78 2.399705482e-02 3.110305869e-02 3.360111792e-02 4.80 2.326428496e-02 3.028992634e-02 3.122228215e-02 4.82 2.255316019e-02 2.949813211e-02 2.891880495e-02 4.84 2.186306776e-02 2.872707443e-02 2.668849235e-02 4.86 2.119341129e-02 2.797617191e-02 2.452921679e-02 4.88 2.054361035e-02 2.724486251e-02 2.243891486e-02 4.90 1.991310007e-02 2.653260273e-02 2.041558518e-02 4.92 1.922228453e-02 2.523237371e-02 1.753117017e-02 4.94 1.750395752e-02 1.595399002e-02 2.578552524e-03 4.96 1.267144300e-02 -1.472991759e-02 -4.402511416e-02 4.98 4.328359579e-03 -4.880650663e-02 -9.022830929e-02 5.00 -6.708484837e-24 -2.559398338e-22 -2.797401907e-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