# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Shim-J-H-Lee-Y-S-Fleury-E-et-al--V-H # implementation = 2011--Shim-J-H--V-H--LAMMPS--ipr1 # composition = H3V # 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 1.217410471e+02 nan nan 0.80 1.113154016e+02 nan nan 0.82 1.017064678e+02 nan nan 0.84 9.285160249e+01 1.122113149e+02 nan 0.86 8.469302537e+01 1.034956846e+02 1.262871655e+02 0.88 7.717743182e+01 9.538315469e+01 1.167465824e+02 0.90 7.025563687e+01 8.783426597e+01 1.078607896e+02 0.92 6.388224811e+01 8.081204351e+01 9.958630903e+01 0.94 5.801536545e+01 7.428184813e+01 9.188253435e+01 0.96 5.261630515e+01 6.821123554e+01 8.471154079e+01 0.98 4.764934646e+01 6.256982326e+01 7.803790764e+01 1.00 4.308149870e+01 5.732916472e+01 7.182855212e+01 1.02 3.888228738e+01 5.246263046e+01 6.605257433e+01 1.04 3.502355756e+01 4.794529611e+01 6.068111245e+01 1.06 3.147929313e+01 4.375383673e+01 5.568720743e+01 1.08 2.822545074e+01 3.986642744e+01 5.104567681e+01 1.10 2.523980691e+01 3.626264971e+01 4.673299682e+01 1.12 2.250181763e+01 3.292340347e+01 4.272719248e+01 1.14 1.999248903e+01 2.983082419e+01 3.900773488e+01 1.16 1.769425840e+01 2.696820521e+01 3.555544556e+01 1.18 1.559088471e+01 2.431992465e+01 3.235240703e+01 1.20 1.366734777e+01 2.187137679e+01 2.938187955e+01 1.22 1.190975532e+01 1.960890770e+01 2.662822327e+01 1.24 1.030525748e+01 1.751975479e+01 2.407682568e+01 1.26 8.841967868e+00 1.559199016e+01 2.171403398e+01 1.28 7.508890902e+00 1.381446736e+01 1.952709181e+01 1.30 6.295854738e+00 1.217677159e+01 1.750408041e+01 1.32 5.193449411e+00 1.066917288e+01 1.563386350e+01 1.34 4.192969759e+00 9.282582331e+00 1.390603605e+01 1.36 3.286362729e+00 8.008510989e+00 1.231087629e+01 1.38 2.466178734e+00 6.839031372e+00 1.083930102e+01 1.40 1.725526714e+00 5.766741385e+00 9.482823838e+00 1.42 1.058032627e+00 4.784730534e+00 8.233516171e+00 1.44 4.578010872e-01 3.886548256e+00 7.083970864e+00 1.46 -8.062010088e-02 3.066174269e+00 6.027268195e+00 1.48 -5.622727288e-01 2.317990784e+00 5.056944127e+00 1.50 -9.918185117e-01 1.636756497e+00 4.166960650e+00 1.52 -1.373567141e+00 1.017582217e+00 3.351678087e+00 1.54 -1.711502248e+00 4.559080521e-01 2.605829201e+00 1.56 -2.009305421e+00 -5.251795327e-02 1.924495024e+00 1.58 -2.270378459e+00 -5.116598251e-01 1.303082245e+00 1.60 -2.497863953e+00 -9.252123855e-01 7.373020957e-01 1.62 -2.694664369e+00 -1.296618789e+00 2.231506015e-01 1.64 -2.863459705e+00 -1.629086935e+00 -2.431098733e-01 1.66 -3.006723862e+00 -1.925604833e+00 -6.649678838e-01 1.68 -3.126739807e+00 -2.188954987e+00 -1.045679039e+00 1.70 -3.225613626e+00 -2.421727858e+00 -1.388281091e+00 1.72 -3.305287552e+00 -2.626334459e+00 -1.695608048e+00 1.74 -3.367552033e+00 -2.805018153e+00 -1.970303370e+00 1.76 -3.414056932e+00 -2.959865689e+00 -2.214832318e+00 1.78 -3.446321901e+00 -3.092817523e+00 -2.431493503e+00 1.80 -3.465746008e+00 -3.205677492e+00 -2.622429691e+00 1.82 -3.473616657e+00 -3.300121846e+00 -2.789637913e+00 1.84 -3.471117870e+00 -3.377707717e+00 -2.934978923e+00 1.86 -3.459337959e+00 -3.439881032e+00 -3.060186054e+00 1.88 -3.439276647e+00 -3.487983917e+00 -3.166873499e+00 1.90 -3.411851674e+00 -3.523261628e+00 -3.256544062e+00 1.92 -3.377904919e+00 -3.546869030e+00 -3.330596418e+00 1.94 -3.338208086e+00 -3.559876656e+00 -3.390331902e+00 1.96 -3.293467973e+00 -3.563276384e+00 -3.436960862e+00 1.98 -3.244331363e+00 -3.557986728e+00 -3.471608615e+00 2.00 -3.191389557e+00 -3.544857809e+00 -3.495321010e+00 2.02 -3.135182583e+00 -3.524675980e+00 -3.509069645e+00 2.04 -3.076203095e+00 -3.498168169e+00 -3.513756743e+00 2.06 -3.014899999e+00 -3.466005927e+00 -3.510219724e+00 2.08 -2.951681799e+00 -3.428809223e+00 -3.499235477e+00 2.10 -2.886919719e+00 -3.387149977e+00 -3.481524364e+00 2.12 -2.820950584e+00 -3.341555380e+00 -3.457753967e+00 2.14 -2.754079499e+00 -3.292510978e+00 -3.428542592e+00 2.16 -2.686582328e+00 -3.240463571e+00 -3.394462556e+00 2.18 -2.618708061e+00 -3.185823910e+00 -3.356043255e+00 2.20 -2.550681961e+00 -3.128969220e+00 -3.313774044e+00 2.22 -2.482705214e+00 -3.070245559e+00 -3.268106922e+00 2.24 -2.414954450e+00 -3.009970020e+00 -3.219459058e+00 2.26 -2.347591465e+00 -2.948432783e+00 -3.168215143e+00 2.28 -2.280550186e+00 -2.885899040e+00 -3.114729596e+00 2.30 -2.213239957e+00 -2.822610784e+00 -3.059328631e+00 2.32 -2.147442913e+00 -2.758788482e+00 -3.002312184e+00 2.34 -2.082988241e+00 -2.694632640e+00 -2.943955722e+00 2.36 -2.019487101e+00 -2.630325252e+00 -2.884511929e+00 2.38 -1.957013853e+00 -2.566031169e+00 -2.824212292e+00 2.40 -1.895632386e+00 -2.501898644e+00 -2.763268576e+00 2.42 -1.835397026e+00 -2.438028662e+00 -2.701874203e+00 2.44 -1.776353382e+00 -2.374459985e+00 -2.640205552e+00 2.46 -1.718539124e+00 -2.311517760e+00 -2.578423159e+00 2.48 -1.661984702e+00 -2.249255926e+00 -2.516672852e+00 2.50 -1.606714010e+00 -2.187701433e+00 -2.455086805e+00 2.52 -1.552744999e+00 -2.126930177e+00 -2.393784523e+00 2.54 -1.500090243e+00 -2.067008940e+00 -2.332873764e+00 2.56 -1.448757461e+00 -2.007996117e+00 -2.272451400e+00 2.58 -1.398749994e+00 -1.949942380e+00 -2.212604222e+00 2.60 -1.350067250e+00 -1.892891305e+00 -2.153409689e+00 2.62 -1.302705113e+00 -1.836879952e+00 -2.094936630e+00 2.64 -1.256656314e+00 -1.781939406e+00 -2.037245894e+00 2.66 -1.211910776e+00 -1.728095274e+00 -1.980390968e+00 2.68 -1.168455933e+00 -1.675368158e+00 -1.924418538e+00 2.70 -1.126277017e+00 -1.623774082e+00 -1.869369026e+00 2.72 -1.085357328e+00 -1.573324897e+00 -1.815277080e+00 2.74 -1.045678474e+00 -1.524028652e+00 -1.762172041e+00 2.76 -1.007220596e+00 -1.475889940e+00 -1.710078324e+00 2.78 -9.699625765e-01 -1.428910223e+00 -1.658647556e+00 2.80 -9.338822180e-01 -1.383088121e+00 -1.604635016e+00 2.82 -8.989564201e-01 -1.338419696e+00 -1.544932652e+00 2.84 -8.651613319e-01 -1.294898699e+00 -1.494728798e+00 2.86 -8.324724938e-01 -1.252516812e+00 -1.448532168e+00 2.88 -8.008649659e-01 -1.211263861e+00 -1.403393618e+00 2.90 -7.703134444e-01 -1.171128019e+00 -1.359313506e+00 2.92 -7.407923673e-01 -1.132095994e+00 -1.316289847e+00 2.94 -7.122760093e-01 -1.094153196e+00 -1.274318540e+00 2.96 -6.847385683e-01 -1.057283899e+00 -1.233393567e+00 2.98 -6.581542421e-01 -1.021471382e+00 -1.193507187e+00 3.00 -6.324972986e-01 -9.866980668e-01 -1.154650115e+00 3.02 -6.077421374e-01 -9.529456405e-01 -1.116811678e+00 3.04 -5.838633452e-01 -9.201951657e-01 -1.079979973e+00 3.06 -5.608357452e-01 -8.884271862e-01 -1.044142006e+00 3.08 -5.386344405e-01 -8.576218211e-01 -1.009283817e+00 3.10 -5.172348525e-01 -8.277588517e-01 -9.753906042e-01 3.12 -4.966127543e-01 -7.988178007e-01 -9.424468320e-01 3.14 -4.767443001e-01 -7.707780043e-01 -9.104363330e-01 3.16 -4.576060500e-01 -7.436186779e-01 -8.793424011e-01 3.18 -4.391749919e-01 -7.173189760e-01 -8.491478783e-01 3.20 -4.214298761e-01 -6.918580463e-01 -8.198352331e-01 3.22 -4.043762844e-01 -6.672150786e-01 -7.913866335e-01 3.24 -3.880568387e-01 -6.433693491e-01 -7.637840132e-01 3.26 -3.724195703e-01 -6.203002604e-01 -7.370091324e-01 3.28 -3.571876050e-01 -5.979873765e-01 -7.110436337e-01 3.30 -3.425122584e-01 -5.764104557e-01 -6.858690927e-01 3.32 -3.283988659e-01 -5.555494782e-01 -6.614670639e-01 3.34 -3.148280228e-01 -5.353846718e-01 -6.378191232e-01 3.36 -3.017808475e-01 -5.158965337e-01 -6.149069053e-01 3.38 -2.892389785e-01 -4.970657806e-01 -5.927121386e-01 3.40 -2.771845708e-01 -4.784369778e-01 -5.712166760e-01 3.42 -2.656002905e-01 -4.559027977e-01 -5.504025229e-01 3.44 -2.544693089e-01 -4.189987870e-01 -5.302518619e-01 3.46 -2.437752962e-01 -3.575562990e-01 -5.107470757e-01 3.48 -2.335024141e-01 -3.393576324e-01 -4.918707662e-01 3.50 -2.235556017e-01 -3.272337309e-01 -4.736057726e-01 3.52 -2.100724107e-01 -3.155127122e-01 -4.559351863e-01 3.54 -1.770983508e-01 -3.041829757e-01 -4.388423647e-01 3.56 -9.639021441e-02 -2.932331411e-01 -4.223109429e-01 3.58 -3.785668630e-04 -2.826520527e-01 -4.063248432e-01 3.60 -3.522250469e-04 -2.724287832e-01 -3.908682838e-01 3.62 -3.276983839e-04 -2.625526353e-01 -3.759257859e-01 3.64 -3.048632828e-04 -2.530131442e-01 -3.614821791e-01 3.66 -2.836044424e-04 -2.438000787e-01 -3.475226064e-01 3.68 -2.638143058e-04 -2.349034412e-01 -3.340325272e-01 3.70 -2.453925499e-04 -2.263134685e-01 -3.209977198e-01 3.72 -2.282456083e-04 -2.180206307e-01 -3.084042832e-01 3.74 -2.122862237e-04 -2.100156303e-01 -2.962386375e-01 3.76 -1.974330310e-04 -2.022894012e-01 -2.844875241e-01 3.78 -1.836101652e-04 -1.948331067e-01 -2.731380048e-01 3.80 -1.707468969e-04 -1.876381376e-01 -2.621774604e-01 3.82 -1.587772896e-04 -1.806961095e-01 -2.515935892e-01 3.84 -1.476398807e-04 -1.739988608e-01 -2.413744040e-01 3.86 -1.372773824e-04 -1.675384493e-01 -2.315082296e-01 3.88 -1.276364030e-04 -1.613071493e-01 -2.219836998e-01 3.90 -1.186671853e-04 -1.552974488e-01 -2.127897530e-01 3.92 -1.100499471e-04 -1.492144787e-01 -2.035277145e-01 3.94 -9.850772194e-05 -1.394733574e-01 -1.893948987e-01 3.96 -7.668609656e-05 -1.166180804e-01 -1.578254252e-01 3.98 -3.807800454e-05 -6.613815568e-02 -8.945658912e-02 4.00 -1.640871623e-26 -4.803602913e-23 -5.324954227e-23 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 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