# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-V # implementation = 2017--Kim-J-S--Pt-V--LAMMPS--ipr1 # composition = PtV3 # 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 8.665477169e+02 nan nan 0.86 8.067965479e+02 nan nan 0.88 7.509414558e+02 nan nan 0.90 6.987379718e+02 nan nan 0.92 6.499564594e+02 8.734307845e+02 nan 0.94 6.043812444e+02 8.167251522e+02 8.746043961e+02 0.96 5.618097942e+02 7.635231948e+02 8.203598318e+02 0.98 5.220519431e+02 7.136152260e+02 7.692976830e+02 1.00 4.849291625e+02 6.668037707e+02 7.212382716e+02 1.02 4.502738716e+02 6.229028732e+02 6.760117284e+02 1.04 4.179287888e+02 5.817374429e+02 6.334574752e+02 1.06 3.877463185e+02 5.431426376e+02 5.934237336e+02 1.08 3.595879754e+02 5.069632785e+02 5.557670587e+02 1.10 3.333238392e+02 4.730533000e+02 5.203518966e+02 1.12 3.088320431e+02 4.412752282e+02 4.870501646e+02 1.14 2.859982904e+02 4.114996891e+02 4.557408531e+02 1.16 2.647154000e+02 3.836049441e+02 4.263096474e+02 1.18 2.448828775e+02 3.574764511e+02 3.986485699e+02 1.20 2.264065117e+02 3.330064509e+02 3.726556401e+02 1.22 2.091979949e+02 3.100935753e+02 3.482345525e+02 1.24 1.931745645e+02 2.886424790e+02 3.252943707e+02 1.26 1.782586667e+02 2.685634901e+02 3.037492386e+02 1.28 1.643776392e+02 2.497722824e+02 2.835181053e+02 1.30 1.514634126e+02 2.321895646e+02 2.645244649e+02 1.32 1.394522300e+02 2.157407872e+02 2.466961104e+02 1.34 1.282843823e+02 2.003558673e+02 2.299648996e+02 1.36 1.179039601e+02 1.859689271e+02 2.142665340e+02 1.38 1.082586197e+02 1.725180488e+02 1.995403489e+02 1.40 9.929936309e+01 1.599450423e+02 1.857291148e+02 1.42 9.098033132e+01 1.481952272e+02 1.727788495e+02 1.44 8.325861012e+01 1.372172262e+02 1.606386394e+02 1.46 7.609404709e+01 1.269627712e+02 1.492604712e+02 1.48 6.944907985e+01 1.173865196e+02 1.385990720e+02 1.50 6.328857469e+01 1.084458823e+02 1.286117578e+02 1.52 5.757967474e+01 1.001008603e+02 1.192582908e+02 1.54 5.229165752e+01 9.231389166e+01 1.105007433e+02 1.56 4.739580094e+01 8.504970687e+01 1.023033701e+02 1.58 4.286525758e+01 7.827519266e+01 9.463248638e+01 1.60 3.867493647e+01 7.195926370e+01 8.745635344e+01 1.62 3.480139223e+01 6.607274167e+01 8.074506979e+01 1.64 3.122272088e+01 6.058824148e+01 7.447046838e+01 1.66 2.791846206e+01 5.548006395e+01 6.860601941e+01 1.68 2.486950724e+01 5.072409487e+01 6.312673835e+01 1.70 2.205801359e+01 4.629770989e+01 5.800909901e+01 1.72 1.946732316e+01 4.217968497e+01 5.323095128e+01 1.74 1.708188704e+01 3.835011208e+01 4.877144342e+01 1.76 1.488719419e+01 3.479031987e+01 4.461094856e+01 1.78 1.286970477e+01 3.148279895e+01 4.073099523e+01 1.80 1.101678750e+01 2.841113160e+01 3.711420169e+01 1.82 9.316661005e+00 2.555992563e+01 3.374421393e+01 1.84 7.758338802e+00 2.291475210e+01 3.060564696e+01 1.86 6.331577723e+00 2.046208678e+01 2.768402951e+01 1.88 5.026829557e+00 1.818925506e+01 2.496575160e+01 1.90 3.835195784e+00 1.608438008e+01 2.243801520e+01 1.92 2.748385091e+00 1.413633401e+01 2.008878746e+01 1.94 1.758673635e+00 1.233469221e+01 1.790675669e+01 1.96 8.588677678e-01 1.066969009e+01 1.588129067e+01 1.98 4.226916909e-02 9.132182592e+00 1.400239736e+01 2.00 -6.973578425e-01 7.713606065e+00 1.226068777e+01 2.02 -1.365816887e+00 6.405942445e+00 1.064734098e+01 2.04 -1.968508169e+00 5.201685571e+00 9.154071011e+00 2.06 -2.510455275e+00 4.093809532e+00 7.773095657e+00 2.08 -2.996330260e+00 3.075738919e+00 6.497107037e+00 2.10 -3.430477128e+00 2.141320873e+00 5.319243807e+00 2.12 -3.816933780e+00 1.284798817e+00 4.233064954e+00 2.14 -4.159452568e+00 5.007877878e-01 3.232525075e+00 2.16 -4.461519499e+00 -2.157487497e-01 2.311951059e+00 2.18 -4.726372210e+00 -8.695206700e-01 1.466020097e+00 2.20 -4.957016756e+00 -1.464931635e+00 6.897389467e-01 2.22 -5.156243326e+00 -2.006098295e+00 -2.157561616e-02 2.24 -5.326640908e+00 -2.496868323e+00 -6.723152279e-01 2.26 -5.470611018e+00 -2.940837332e+00 -1.266597309e+00 2.28 -5.590380501e+00 -3.341364778e+00 -1.808281436e+00 2.30 -5.688013522e+00 -3.701588869e+00 -2.300984774e+00 2.32 -5.765422733e+00 -4.024440567e+00 -2.748096609e+00 2.34 -5.824379728e+00 -4.312656726e+00 -3.152792051e+00 2.36 -5.866524787e+00 -4.568792424e+00 -3.518044934e+00 2.38 -5.893375989e+00 -4.795239779e+00 -3.846639970e+00 2.40 -5.906337701e+00 -4.994309081e+00 -4.141184194e+00 2.42 -5.906708512e+00 -5.168191961e+00 -4.404117741e+00 2.44 -5.895688631e+00 -5.318916303e+00 -4.637723999e+00 2.46 -5.874408990e+00 -5.448357529e+00 -4.844139155e+00 2.48 -5.844072139e+00 -5.558249897e+00 -5.025361195e+00 2.50 -5.805836667e+00 -5.650196981e+00 -5.183258362e+00 2.52 -5.760743037e+00 -5.725681375e+00 -5.319577124e+00 2.54 -5.709724057e+00 -5.786073692e+00 -5.435949667e+00 2.56 -5.653614836e+00 -5.832640900e+00 -5.533900946e+00 2.58 -5.593161919e+00 -5.866554043e+00 -5.614855317e+00 2.60 -5.529031629e+00 -5.888895396e+00 -5.680142777e+00 2.62 -5.461817693e+00 -5.900665089e+00 -5.731004826e+00 2.64 -5.392048208e+00 -5.902787246e+00 -5.768599987e+00 2.66 -5.320192000e+00 -5.896115660e+00 -5.794008994e+00 2.68 -5.246664421e+00 -5.881439058e+00 -5.808239658e+00 2.70 -5.171832636e+00 -5.859485967e+00 -5.812231461e+00 2.72 -5.096020436e+00 -5.830929225e+00 -5.806859852e+00 2.74 -5.019512618e+00 -5.796391218e+00 -5.792941908e+00 2.76 -4.942558966e+00 -5.756495818e+00 -5.771312238e+00 2.78 -4.865377868e+00 -5.711881153e+00 -5.742840363e+00 2.80 -4.788159604e+00 -5.663129707e+00 -5.708324254e+00 2.82 -4.711069320e+00 -5.610767811e+00 -5.668488136e+00 2.84 -4.634249723e+00 -5.555270570e+00 -5.623988598e+00 2.86 -4.557823527e+00 -5.497066395e+00 -5.575420240e+00 2.88 -4.481895656e+00 -5.436541162e+00 -5.523320884e+00 2.90 -4.406555234e+00 -5.374042025e+00 -5.468176397e+00 2.92 -4.331877386e+00 -5.309880921e+00 -5.410425128e+00 2.94 -4.257924852e+00 -5.244337773e+00 -5.350462011e+00 2.96 -4.184749445e+00 -5.177663439e+00 -5.288642338e+00 2.98 -4.112393355e+00 -5.110082391e+00 -5.225285241e+00 3.00 -4.040890323e+00 -5.041795189e+00 -5.160676893e+00 3.02 -3.970266688e+00 -4.972980724e+00 -5.095073460e+00 3.04 -3.900542329e+00 -4.903798277e+00 -5.028703808e+00 3.06 -3.831731496e+00 -4.834389400e+00 -4.961771996e+00 3.08 -3.763843558e+00 -4.764879626e+00 -4.894459563e+00 3.10 -3.696883664e+00 -4.695380033e+00 -4.826927629e+00 3.12 -3.630853328e+00 -4.625988665e+00 -4.759318255e+00 3.14 -3.565750947e+00 -4.556791829e+00 -4.691695472e+00 3.16 -3.501572260e+00 -4.487865270e+00 -4.623896439e+00 3.18 -3.438310746e+00 -4.419275241e+00 -4.556097750e+00 3.20 -3.375957974e+00 -4.351079477e+00 -4.489307223e+00 3.22 -3.314503914e+00 -4.283328069e+00 -4.422943863e+00 3.24 -3.253937197e+00 -4.216064266e+00 -4.357058537e+00 3.26 -3.194245346e+00 -4.149325192e+00 -4.291706286e+00 3.28 -3.135414973e+00 -4.083142500e+00 -4.226934193e+00 3.30 -3.077431946e+00 -4.017542957e+00 -4.162782233e+00 3.32 -3.020281530e+00 -3.952548972e+00 -4.099284044e+00 3.34 -2.963948502e+00 -3.888179077e+00 -4.036467635e+00 3.36 -2.908417251e+00 -3.824448348e+00 -3.974356016e+00 3.38 -2.853671855e+00 -3.761368792e+00 -3.912967776e+00 3.40 -2.799696140e+00 -3.698949689e+00 -3.852317608e+00 3.42 -2.746473729e+00 -3.637197896e+00 -3.792416771e+00 3.44 -2.693988070e+00 -3.576118120e+00 -3.733273524e+00 3.46 -2.642222465e+00 -3.515713161e+00 -3.674893498e+00 3.48 -2.591160070e+00 -3.455984124e+00 -3.617280045e+00 3.50 -2.540783903e+00 -3.396930611e+00 -3.560434541e+00 3.52 -2.491076830e+00 -3.338550882e+00 -3.504356664e+00 3.54 -2.442021552e+00 -3.280842004e+00 -3.449044638e+00 3.56 -2.393600582e+00 -3.223799977e+00 -3.394495449e+00 3.58 -2.345796210e+00 -3.167419841e+00 -3.340705043e+00 3.60 -2.298587409e+00 -3.111695775e+00 -3.287668496e+00 3.62 -2.251987141e+00 -3.056621170e+00 -3.235380161e+00 3.64 -2.201015487e+00 -3.002188704e+00 -3.183833810e+00 3.66 -2.057113472e+00 -2.948390392e+00 -3.133022743e+00 3.68 -1.886526094e+00 -2.895217639e+00 -3.082939893e+00 3.70 -1.855925746e+00 -2.842661273e+00 -3.033577911e+00 3.72 -1.825749878e+00 -2.790711577e+00 -2.984929248e+00 3.74 -1.795990418e+00 -2.739358316e+00 -2.936986212e+00 3.76 -1.766639578e+00 -2.688590749e+00 -2.889741030e+00 3.78 -1.737689809e+00 -2.638397652e+00 -2.843185888e+00 3.80 -1.709133776e+00 -2.588767324e+00 -2.797312974e+00 3.82 -1.680964319e+00 -2.539517180e+00 -2.752114509e+00 3.84 -1.653174429e+00 -2.475583478e+00 -2.707582767e+00 3.86 -1.625757222e+00 -2.326879947e+00 -2.663710099e+00 3.88 -1.598705919e+00 -2.019676638e+00 -2.620488948e+00 3.90 -1.572013830e+00 -1.781324070e+00 -2.577911854e+00 3.92 -1.545674338e+00 -1.743597359e+00 -2.535971464e+00 3.94 -1.519674427e+00 -1.706208575e+00 -2.494660535e+00 3.96 -1.488409804e+00 -1.669140250e+00 -2.453971930e+00 3.98 -1.395109349e+00 -1.632376110e+00 -2.413898620e+00 4.00 -1.033936541e+00 -1.595901430e+00 -2.374433675e+00 4.02 -4.662131137e-01 -1.559703478e+00 -2.335570259e+00 4.04 -4.034919499e-01 -1.523772051e+00 -2.297301620e+00 4.06 -3.928683527e-01 -1.488100100e+00 -2.259621082e+00 4.08 -3.824920824e-01 -1.452684481e+00 -2.222522032e+00 4.10 -3.723588864e-01 -1.417526786e+00 -2.185997907e+00 4.12 -3.624645067e-01 -1.382634287e+00 -2.150042182e+00 4.14 -3.528046844e-01 -1.348020936e+00 -2.114648358e+00 4.16 -3.433751658e-01 -1.313708398e+00 -2.079809944e+00 4.18 -3.341717069e-01 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