# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-V # implementation = 2020--Oh-S-H--Co-V--LAMMPS--ipr1 # composition = CoV3 # 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 1.995569100e+02 nan nan 0.90 1.877180232e+02 nan nan 0.92 1.765011409e+02 nan nan 0.94 1.658758558e+02 nan nan 0.96 1.558131717e+02 1.857681494e+02 nan 0.98 1.462854407e+02 1.755717990e+02 1.883194877e+02 1.00 1.372663031e+02 1.658692452e+02 1.784486138e+02 1.02 1.287306300e+02 1.566382981e+02 1.690339403e+02 1.04 1.206544685e+02 1.478577103e+02 1.600558905e+02 1.06 1.130149888e+02 1.395071390e+02 1.514956845e+02 1.08 1.057904340e+02 1.315671091e+02 1.433353082e+02 1.10 9.896007190e+01 1.240189783e+02 1.355574836e+02 1.12 9.250414874e+01 1.168449032e+02 1.281456396e+02 1.14 8.640384516e+01 1.100278070e+02 1.210838847e+02 1.16 8.064123395e+01 1.035513478e+02 1.143569804e+02 1.18 7.519923966e+01 9.739988900e+01 1.079503150e+02 1.20 7.006159994e+01 9.155846999e+01 1.018498795e+02 1.22 6.521282857e+01 8.601277869e+01 9.604224361e+01 1.24 6.063818016e+01 8.074912466e+01 9.051453284e+01 1.26 5.632361628e+01 7.575441354e+01 8.525440664e+01 1.28 5.225577317e+01 7.101612231e+01 8.025003718e+01 1.30 4.842193082e+01 6.652227569e+01 7.549008899e+01 1.32 4.480998342e+01 6.226142330e+01 7.096369944e+01 1.34 4.140841114e+01 5.822261787e+01 6.666045988e+01 1.36 3.820625308e+01 5.439539418e+01 6.257039754e+01 1.38 3.519308147e+01 5.076974896e+01 5.868395810e+01 1.40 3.235897704e+01 4.733612148e+01 5.499198899e+01 1.42 2.969450541e+01 4.408537500e+01 5.148572324e+01 1.44 2.719069459e+01 4.100877889e+01 4.815676401e+01 1.46 2.483901343e+01 3.809799152e+01 4.499706973e+01 1.48 2.263135111e+01 3.534504380e+01 4.199893974e+01 1.50 2.055999742e+01 3.274232341e+01 3.915500057e+01 1.52 1.861762410e+01 3.028255965e+01 3.645819272e+01 1.54 1.679726681e+01 2.795880893e+01 3.390175790e+01 1.56 1.509230810e+01 2.576444079e+01 3.147922686e+01 1.58 1.349646105e+01 2.369312453e+01 2.918440762e+01 1.60 1.200375364e+01 2.173881641e+01 2.701137418e+01 1.62 1.060851385e+01 1.989574732e+01 2.495445571e+01 1.64 9.305355487e+00 1.815841097e+01 2.300822607e+01 1.66 8.089164537e+00 1.652155259e+01 2.116749385e+01 1.68 6.955086256e+00 1.498015805e+01 1.942729273e+01 1.70 5.898512780e+00 1.352944349e+01 1.778287222e+01 1.72 4.915071324e+00 1.216484529e+01 1.622968881e+01 1.74 4.000612917e+00 1.088201057e+01 1.476339741e+01 1.76 3.151201654e+00 9.676787967e+00 1.337984318e+01 1.78 2.363104444e+00 8.545218884e+00 1.207505366e+01 1.80 1.632781226e+00 7.483529050e+00 1.084523119e+01 1.82 9.568756429e-01 6.488120459e+00 9.686745695e+00 1.84 3.322061368e-01 5.555563640e+00 8.596127657e+00 1.86 -2.442425330e-01 4.682590248e+00 7.570061473e+00 1.88 -7.753273844e-01 3.866085967e+00 6.605379005e+00 1.90 -1.263754928e+00 3.103083718e+00 5.699053418e+00 1.92 -1.712088521e+00 2.390757147e+00 4.848193255e+00 1.94 -2.122755385e+00 1.726414391e+00 4.050036752e+00 1.96 -2.498053282e+00 1.107492106e+00 3.301946382e+00 1.98 -2.840156892e+00 5.315497559e-01 2.601403615e+00 2.00 -3.151123878e+00 -3.735862870e-03 1.946003892e+00 2.02 -3.432900670e+00 -5.005758598e-01 1.333451800e+00 2.04 -3.687327979e+00 -9.610742645e-01 7.615564431e-01 2.06 -3.916146043e+00 -1.387232827e+00 2.282269965e-01 2.08 -4.120999629e+00 -1.780955608e+00 -2.685315525e-01 2.10 -4.303442792e+00 -2.144053380e+00 -7.306224959e-01 2.12 -4.464943414e+00 -2.478247826e+00 -1.159861328e+00 2.14 -4.606887516e+00 -2.785175565e+00 -1.557979509e+00 2.16 -4.730583372e+00 -3.066392003e+00 -1.926628077e+00 2.18 -4.837265422e+00 -3.323375014e+00 -2.267381107e+00 2.20 -4.928097994e+00 -3.557528456e+00 -2.581739036e+00 2.22 -5.004178848e+00 -3.770185543e+00 -2.871131845e+00 2.24 -5.066542548e+00 -3.962612063e+00 -3.136922115e+00 2.26 -5.116163672e+00 -4.136009456e+00 -3.380407953e+00 2.28 -5.153959862e+00 -4.291517758e+00 -3.602825802e+00 2.30 -5.180794729e+00 -4.430218409e+00 -3.805353132e+00 2.32 -5.197480609e+00 -4.553136951e+00 -3.989111020e+00 2.34 -5.204781194e+00 -4.661245587e+00 -4.155166624e+00 2.36 -5.203414074e+00 -4.755465646e+00 -4.304535555e+00 2.38 -5.194056489e+00 -4.836669925e+00 -4.438184146e+00 2.40 -5.177344271e+00 -4.905684931e+00 -4.557031634e+00 2.42 -5.153851855e+00 -4.963293027e+00 -4.661952242e+00 2.44 -5.124146101e+00 -5.010234475e+00 -4.753777185e+00 2.46 -5.088747128e+00 -5.047209395e+00 -4.833296580e+00 2.48 -5.048141496e+00 -5.074879635e+00 -4.901261283e+00 2.50 -5.002783954e+00 -5.093870550e+00 -4.958384650e+00 2.52 -4.953099103e+00 -5.104772718e+00 -5.005344219e+00 2.54 -4.899482975e+00 -5.108143562e+00 -5.042783324e+00 2.56 -4.842304540e+00 -5.104508915e+00 -5.071312641e+00 2.58 -4.781907135e+00 -5.094364507e+00 -5.091511667e+00 2.60 -4.718609823e+00 -5.078177394e+00 -5.103930140e+00 2.62 -4.652708689e+00 -5.056387318e+00 -5.109089392e+00 2.64 -4.584478073e+00 -5.029408018e+00 -5.107483653e+00 2.66 -4.514171744e+00 -4.997628476e+00 -5.099581294e+00 2.68 -4.442024025e+00 -4.961414126e+00 -5.085826018e+00 2.70 -4.368250862e+00 -4.921107996e+00 -5.066638001e+00 2.72 -4.293051576e+00 -4.877031825e+00 -5.042414986e+00 2.74 -4.216799603e+00 -4.829487127e+00 -5.013533327e+00 2.76 -4.140516166e+00 -4.778756220e+00 -4.980348990e+00 2.78 -4.062719350e+00 -4.725103226e+00 -4.943198513e+00 2.80 -3.983409173e+00 -4.668775035e+00 -4.902399925e+00 2.82 -3.903440474e+00 -4.610002249e+00 -4.858253620e+00 2.84 -3.822927103e+00 -4.549000100e+00 -4.811043203e+00 2.86 -3.741971779e+00 -4.485969355e+00 -4.761036292e+00 2.88 -3.660666893e+00 -4.421097210e+00 -4.708485293e+00 2.90 -3.579095305e+00 -4.354600661e+00 -4.653628136e+00 2.92 -3.497331143e+00 -4.287011054e+00 -4.596688984e+00 2.94 -3.415440602e+00 -4.218351668e+00 -4.537878908e+00 2.96 -3.333482761e+00 -4.147702703e+00 -4.477396543e+00 2.98 -3.251510413e+00 -4.075976843e+00 -4.415428705e+00 3.00 -3.169570924e+00 -4.003298307e+00 -4.352150990e+00 3.02 -3.087707123e+00 -3.929783940e+00 -4.287728347e+00 3.04 -3.005958221e+00 -3.855544122e+00 -4.222315626e+00 3.06 -2.924360784e+00 -3.780683650e+00 -4.156058108e+00 3.08 -2.842949737e+00 -3.705302625e+00 -4.089092012e+00 3.10 -2.761759417e+00 -3.629497284e+00 -4.021544978e+00 3.12 -2.680824661e+00 -3.553360789e+00 -3.953536540e+00 3.14 -2.600181927e+00 -3.476983933e+00 -3.885178580e+00 3.16 -2.519870424e+00 -3.400455736e+00 -3.816575755e+00 3.18 -2.439933234e+00 -3.323863904e+00 -3.747825927e+00 3.20 -2.360418390e+00 -3.247295122e+00 -3.679020565e+00 3.22 -2.281379884e+00 -3.170835155e+00 -3.610245136e+00 3.24 -2.202878534e+00 -3.094568721e+00 -3.541579494e+00 3.26 -2.124982686e+00 -3.018579124e+00 -3.473098244e+00 3.28 -2.047768679e+00 -2.942947609e+00 -3.404871106e+00 3.30 -1.971321016e+00 -2.867752417e+00 -3.336963268e+00 3.32 -1.895732205e+00 -2.793067524e+00 -3.269435724e+00 3.34 -1.821102196e+00 -2.718961073e+00 -3.202368940e+00 3.36 -1.747537385e+00 -2.645493568e+00 -3.136268868e+00 3.38 -1.675149106e+00 -2.572715963e+00 -3.072101463e+00 3.40 -1.604051587e+00 -2.500667886e+00 -3.007847467e+00 3.42 -1.534359303e+00 -2.429376296e+00 -2.942950984e+00 3.44 -1.466183729e+00 -2.358854890e+00 -2.878732999e+00 3.46 -1.399629547e+00 -2.289104514e+00 -2.815233657e+00 3.48 -1.334790494e+00 -2.220114665e+00 -2.752491246e+00 3.50 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-1.786130074e+00 3.86 -4.432125635e-01 -1.043786780e+00 -1.742493600e+00 3.88 -4.643842843e-01 -9.909669466e-01 -1.699866985e+00 3.90 -5.602876072e-01 -9.395157044e-01 -1.658212129e+00 3.92 -4.704745150e-01 -8.895157984e-01 -1.617485784e+00 3.94 -4.613571095e-01 -8.410460960e-01 -1.577641037e+00 3.96 -4.534333654e-01 -7.941796624e-01 -1.538629312e+00 3.98 -4.466051019e-01 -7.489820796e-01 -1.500402781e+00 4.00 -4.407453325e-01 -7.055101052e-01 -1.462916954e+00 4.02 -4.356950940e-01 -6.638107101e-01 -1.426133101e+00 4.04 -4.312623384e-01 -6.239204631e-01 -1.390020161e+00 4.06 -4.272241294e-01 -5.858651812e-01 -1.354555851e+00 4.08 -4.233333685e-01 -5.496416562e-01 -1.319726806e+00 4.10 -4.193308649e-01 -5.138811715e-01 -1.285527768e+00 4.12 -4.149626374e-01 -4.733789370e-01 -1.251960015e+00 4.14 -4.100009443e-01 -4.261663568e-01 -1.219029312e+00 4.16 -4.042660070e-01 -3.907394266e-01 -1.186743730e+00 4.18 -3.976442850e-01 -3.692179472e-01 -1.155111654e+00 4.20 -3.900991317e-01 -3.490525071e-01 -1.124140191e+00 4.22 -3.813894892e-01 -3.301462953e-01 -1.093834108e+00 4.24 -3.657886370e-01 -3.124032667e-01 -1.064195309e+00 4.26 -2.781410449e-01 -2.957297835e-01 -1.035222768e+00 4.28 -3.198873336e-01 -2.800360344e-01 -1.006912792e+00 4.30 -2.834628414e-01 -2.652372165e-01 -9.792594764e-01 4.32 -2.757246565e-01 -2.512544617e-01 -9.522552205e-01 4.34 -2.681794078e-01 -2.380154931e-01 -9.258912099e-01 4.36 -2.608231066e-01 -2.254550049e-01 -9.001578193e-01 4.38 -2.536518063e-01 -2.135147723e-01 -8.750449129e-01 4.40 -2.466616044e-01 -2.021435124e-01 -8.505420512e-01 4.42 -2.398486443e-01 -1.912965334e-01 -8.266386244e-01 4.44 -2.332091166e-01 -1.809352168e-01 -8.033239334e-01 4.46 -2.267392610e-01 -1.710263851e-01 -7.805872384e-01 4.48 -2.204353670e-01 -1.615416073e-01 -7.584177892e-01 4.50 -2.142937756e-01 -1.524564893e-01 -7.368048455e-01 4.52 -2.083108796e-01 -1.437499911e-01 -7.157376926e-01 4.54 -2.024831251e-01 -1.354037977e-01 -6.952056539e-01 4.56 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