# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H # implementation = 2013--Shim-J-H--V-Ni-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 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 7.025563688e+01 nan nan 0.92 6.388224811e+01 nan nan 0.94 5.801536545e+01 nan nan 0.96 5.261630516e+01 nan nan 0.98 4.764934646e+01 6.256982327e+01 nan 1.00 4.308149871e+01 5.732916473e+01 nan 1.02 3.888228738e+01 5.246263048e+01 6.605257436e+01 1.04 3.502355756e+01 4.794529611e+01 6.068111245e+01 1.06 3.147929314e+01 4.375383675e+01 5.568720744e+01 1.08 2.822545074e+01 3.986642745e+01 5.104567682e+01 1.10 2.523980691e+01 3.626264971e+01 4.673299682e+01 1.12 2.250181764e+01 3.292340348e+01 4.272719248e+01 1.14 1.999248903e+01 2.983082419e+01 3.900773489e+01 1.16 1.769425840e+01 2.696820521e+01 3.555544555e+01 1.18 1.559088472e+01 2.431992466e+01 3.235240704e+01 1.20 1.366734777e+01 2.187137679e+01 2.938187956e+01 1.22 1.190975532e+01 1.960890770e+01 2.662822327e+01 1.24 1.030525748e+01 1.751975480e+01 2.407682569e+01 1.26 8.841967868e+00 1.559199016e+01 2.171403398e+01 1.28 7.508890902e+00 1.381446737e+01 1.952709182e+01 1.30 6.295854739e+00 1.217677159e+01 1.750408041e+01 1.32 5.193449411e+00 1.066917288e+01 1.563386350e+01 1.34 4.192969760e+00 9.282582332e+00 1.390603605e+01 1.36 3.286362730e+00 8.008510990e+00 1.231087629e+01 1.38 2.466178734e+00 6.839031371e+00 1.083930102e+01 1.40 1.725526714e+00 5.766741387e+00 9.482823841e+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 -8.062010070e-02 3.066174269e+00 6.027268196e+00 1.48 -5.622727289e-01 2.317990784e+00 5.056944126e+00 1.50 -9.918185115e-01 1.636756498e+00 4.166960651e+00 1.52 -1.373567141e+00 1.017582217e+00 3.351678087e+00 1.54 -1.711502247e+00 4.559080520e-01 2.605829201e+00 1.56 -2.009305421e+00 -5.251795312e-02 1.924495024e+00 1.58 -2.270378458e+00 -5.116598249e-01 1.303082245e+00 1.60 -2.497863953e+00 -9.252123855e-01 7.373020956e-01 1.62 -2.694664369e+00 -1.296618789e+00 2.231506018e-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 -2.188954988e+00 -1.045679039e+00 1.70 -3.225613627e+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 -3.092817524e+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 -3.076203096e+00 -3.498168168e+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 -2.618707996e+00 -3.185823910e+00 -3.356043256e+00 2.20 -2.550680619e+00 -3.128969220e+00 -3.313774044e+00 2.22 -2.482701481e+00 -3.070245560e+00 -3.268106923e+00 2.24 -2.414950864e+00 -3.009970020e+00 -3.219459059e+00 2.26 -2.347589744e+00 -2.948432783e+00 -3.168215143e+00 2.28 -2.280761361e+00 -2.885899040e+00 -3.114729597e+00 2.30 -2.214592677e+00 -2.822610784e+00 -3.059328631e+00 2.32 -2.149195717e+00 -2.758788482e+00 -3.002312184e+00 2.34 -2.084668822e+00 -2.694632640e+00 -2.943955722e+00 2.36 -2.021097796e+00 -2.630325252e+00 -2.884511929e+00 2.38 -1.958556982e+00 -2.566031169e+00 -2.824212292e+00 2.40 -1.897110240e+00 -2.501899360e+00 -2.763268576e+00 2.42 -1.836811866e+00 -2.438064094e+00 -2.701874203e+00 2.44 -1.777707432e+00 -2.374646050e+00 -2.640205552e+00 2.46 -1.719834569e+00 -2.311753334e+00 -2.578423159e+00 2.48 -1.663223684e+00 -2.249482445e+00 -2.516672852e+00 2.50 -1.607898625e+00 -2.187919164e+00 -2.455086805e+00 2.52 -1.553877296e+00 -2.127139385e+00 -2.393784523e+00 2.54 -1.501172220e+00 -2.067209892e+00 -2.332873764e+00 2.56 -1.449791065e+00 -2.008189073e+00 -2.272451400e+00 2.58 -1.399737121e+00 -1.950127598e+00 -2.212604222e+00 2.60 -1.351009743e+00 -1.893069041e+00 -2.153409689e+00 2.62 -1.303604761e+00 -1.837050457e+00 -2.094936630e+00 2.64 -1.257514852e+00 -1.782102926e+00 -2.037245894e+00 2.66 -1.212729886e+00 -1.728252052e+00 -1.980390968e+00 2.68 -1.169237244e+00 -1.675518430e+00 -1.924418538e+00 2.70 -1.127022105e+00 -1.623918081e+00 -1.869369026e+00 2.72 -1.086067715e+00 -1.573462849e+00 -1.815277080e+00 2.74 -1.046355687e+00 -1.524160777e+00 -1.762172041e+00 2.76 -1.007866546e+00 -1.476016456e+00 -1.710078366e+00 2.78 -9.705785274e-01 -1.429031337e+00 -1.659016036e+00 2.80 -9.344689960e-01 -1.383204040e+00 -1.609000922e+00 2.82 -8.995152990e-01 -1.338530616e+00 -1.560045136e+00 2.84 -8.656921486e-01 -1.295004814e+00 -1.512157351e+00 2.86 -8.328988275e-01 -1.252618308e+00 -1.465343107e+00 2.88 -8.009392331e-01 -1.211360920e+00 -1.419605081e+00 2.90 -7.703134444e-01 -1.171220817e+00 -1.374943356e+00 2.92 -7.407923673e-01 -1.132184700e+00 -1.331355656e+00 2.94 -7.122760093e-01 -1.094237975e+00 -1.288837568e+00 2.96 -6.847385682e-01 -1.057364909e+00 -1.247382758e+00 2.98 -6.581542421e-01 -1.021548777e+00 -1.206983153e+00 3.00 -6.324972986e-01 -9.867719965e-01 -1.167629128e+00 3.02 -6.077421374e-01 -9.530148396e-01 -1.129309665e+00 3.04 -5.838633452e-01 -9.202415127e-01 -1.092012509e+00 3.06 -5.608357452e-01 -8.884280556e-01 -1.055724307e+00 3.08 -5.386344405e-01 -8.576218211e-01 -1.020430743e+00 3.10 -5.172348525e-01 -8.277588517e-01 -9.861166534e-01 3.12 -4.966127543e-01 -7.988178007e-01 -9.527661405e-01 3.14 -4.767443001e-01 -7.707780043e-01 -9.203626755e-01 3.16 -4.576060500e-01 -7.436186779e-01 -8.888891921e-01 3.18 -4.391749919e-01 -7.173189760e-01 -8.583281738e-01 3.20 -4.214285593e-01 -6.918580463e-01 -8.286617330e-01 3.22 -4.043446467e-01 -6.672150786e-01 -7.998716847e-01 3.24 -3.879016217e-01 -6.433693491e-01 -7.719396136e-01 3.26 -3.720783347e-01 -6.203002604e-01 -7.448469348e-01 3.28 -3.568541268e-01 -5.979873765e-01 -7.185749506e-01 3.30 -3.422088349e-01 -5.764104557e-01 -6.931049012e-01 3.32 -3.281227952e-01 -5.555494782e-01 -6.684180112e-01 3.34 -3.145768453e-01 -5.353846718e-01 -6.444955321e-01 3.36 -3.015523243e-01 -5.158965337e-01 -6.213187800e-01 3.38 -2.890310717e-01 -4.970658502e-01 -5.988691712e-01 3.40 -2.769954254e-01 -4.788737139e-01 -5.771282523e-01 3.42 -2.654282179e-01 -4.613015378e-01 -5.560777290e-01 3.44 -2.543127722e-01 -4.443310680e-01 -5.356994909e-01 3.46 -2.436328966e-01 -4.279443942e-01 -5.159756340e-01 3.48 -2.333728785e-01 -4.121239588e-01 -4.968680647e-01 3.50 -2.235174778e-01 -3.968525632e-01 -4.778699720e-01 3.52 -2.140519196e-01 -3.821133741e-01 -4.578177046e-01 3.54 -2.049618866e-01 -3.678899273e-01 -4.388423647e-01 3.56 -1.962335107e-01 -3.541661308e-01 -4.223109429e-01 3.58 -1.878533646e-01 -3.409262664e-01 -4.063248432e-01 3.60 -1.798084530e-01 -3.281549909e-01 -3.908682838e-01 3.62 -1.720862030e-01 -3.158373353e-01 -3.759257859e-01 3.64 -1.646744553e-01 -3.039587044e-01 -3.614821791e-01 3.66 -1.575614547e-01 -2.925048747e-01 -3.475226064e-01 3.68 -1.507358402e-01 -2.814619919e-01 -3.340325272e-01 3.70 -1.441866353e-01 -2.708165678e-01 -3.209977198e-01 3.72 -1.379032387e-01 -2.605554770e-01 -3.084042832e-01 3.74 -1.318754144e-01 -2.506659521e-01 -2.962386375e-01 3.76 -1.260932815e-01 -2.411355799e-01 -2.844875241e-01 3.78 -1.205473054e-01 -2.319522960e-01 -2.731380048e-01 3.80 -1.152282875e-01 -2.231043793e-01 -2.621774604e-01 3.82 -1.101273557e-01 -2.145804472e-01 -2.515935892e-01 3.84 -1.052359555e-01 -2.063694489e-01 -2.413744040e-01 3.86 -1.005458400e-01 -1.984606599e-01 -2.315082296e-01 3.88 -9.604906114e-02 -1.908436758e-01 -2.219836998e-01 3.90 -9.173796041e-02 -1.835084055e-01 -2.127897530e-01 3.92 -8.760516007e-02 -1.764450651e-01 -2.039156290e-01 3.94 -8.364355429e-02 -1.696441714e-01 -1.953508647e-01 3.96 -7.984630061e-02 -1.630965349e-01 -1.870852893e-01 3.98 -7.620681145e-02 -1.567932532e-01 -1.791090197e-01 4.00 -7.271874594e-02 -1.507257047e-01 -1.714124563e-01 4.02 -6.937606191e-02 -1.448855412e-01 -1.639862772e-01 4.04 -6.617363638e-02 -1.392646817e-01 -1.568214333e-01 4.06 -6.310710688e-02 -1.338553055e-01 -1.499091437e-01 4.08 -6.016942712e-02 -1.286498457e-01 -1.432408896e-01 4.10 -5.735086441e-02 -1.236409823e-01 -1.368084093e-01 4.12 -5.465038227e-02 -1.188216358e-01 -1.306036931e-01 4.14 -5.206324563e-02 -1.141849609e-01 -1.246189774e-01 4.16 -4.958480677e-02 -1.097243398e-01 -1.188467395e-01 4.18 -4.721059919e-02 -1.054333758e-01 -1.132796923e-01 4.20 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-2.185387635e-02 -4.146344179e-03 4.92 -2.742980725e-06 -2.095795692e-02 -2.777489036e-03 4.94 -2.444442665e-06 -1.961275821e-02 -1.767424224e-03 4.96 -1.877030413e-06 -1.659190077e-02 -1.779488787e-03 4.98 -8.990246735e-07 -9.713523136e-03 -2.370859692e-03 5.00 -4.051065129e-28 -1.519522754e-23 -1.557439251e-23 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 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