# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta3V # 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 2024-03-01 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 2.392315079e+02 nan nan 1.06 2.261087902e+02 nan nan 1.08 2.136142476e+02 nan nan 1.10 2.017199615e+02 nan nan 1.12 1.903991952e+02 2.440798034e+02 nan 1.14 1.796263453e+02 2.318287483e+02 nan 1.16 1.693768958e+02 2.201122569e+02 2.232482560e+02 1.18 1.596273734e+02 2.089087906e+02 2.124376082e+02 1.20 1.503553046e+02 1.981976315e+02 2.020806594e+02 1.22 1.415391753e+02 1.879588520e+02 1.921598035e+02 1.24 1.331583908e+02 1.781732862e+02 1.826580840e+02 1.26 1.251932384e+02 1.688225025e+02 1.735591711e+02 1.28 1.176248508e+02 1.598887763e+02 1.648473388e+02 1.30 1.104351713e+02 1.513550645e+02 1.565074440e+02 1.32 1.036069205e+02 1.432049802e+02 1.485249052e+02 1.34 9.712356396e+01 1.354227689e+02 1.408856827e+02 1.36 9.096928150e+01 1.279932851e+02 1.335762588e+02 1.38 8.512893743e+01 1.209019699e+02 1.265836197e+02 1.40 7.958805223e+01 1.141348294e+02 1.198952370e+02 1.42 7.433277521e+01 1.076784137e+02 1.134990505e+02 1.44 6.934985835e+01 1.015197969e+02 1.073834509e+02 1.46 6.462663118e+01 9.564655769e+01 1.015372644e+02 1.48 6.015097660e+01 9.004676034e+01 9.594973626e+01 1.50 5.591130778e+01 8.470893693e+01 9.061051615e+01 1.52 5.189654593e+01 7.962206980e+01 8.550964334e+01 1.54 4.809609901e+01 7.477557469e+01 8.063753272e+01 1.56 4.449984124e+01 7.015928462e+01 7.598496116e+01 1.58 4.109809351e+01 6.576343417e+01 7.154305448e+01 1.60 3.788160458e+01 6.157864446e+01 6.730327473e+01 1.62 3.484153296e+01 5.759590862e+01 6.325740803e+01 1.64 3.196942966e+01 5.380657775e+01 5.939755279e+01 1.66 2.925722152e+01 5.020234742e+01 5.571610837e+01 1.68 2.669719532e+01 4.677524468e+01 5.220576409e+01 1.70 2.428198246e+01 4.351761547e+01 4.885948869e+01 1.72 2.200454434e+01 4.042211257e+01 4.567052011e+01 1.74 1.985815826e+01 3.748168390e+01 4.263235569e+01 1.76 1.783640398e+01 3.468956133e+01 3.973874264e+01 1.78 1.593315078e+01 3.203924980e+01 3.698366890e+01 1.80 1.414254505e+01 2.952451695e+01 3.436135433e+01 1.82 1.245899845e+01 2.713938304e+01 3.186624219e+01 1.84 1.087717647e+01 2.487811126e+01 2.949299089e+01 1.86 9.391987533e+00 2.273519843e+01 2.723646612e+01 1.88 7.998572546e+00 2.070536597e+01 2.509173318e+01 1.90 6.692294822e+00 1.878355130e+01 2.305404961e+01 1.92 5.468730492e+00 1.696489945e+01 2.111885810e+01 1.94 4.323659273e+00 1.524475507e+01 1.928177962e+01 1.96 3.253055634e+00 1.361865468e+01 1.753860683e+01 1.98 2.253080336e+00 1.208231920e+01 1.588529770e+01 2.00 1.320072307e+00 1.063164682e+01 1.431796934e+01 2.02 4.505408710e-01 9.262706072e+00 1.283289212e+01 2.04 -3.588416993e-01 7.971729170e+00 1.142648394e+01 2.06 -1.111247325e+00 6.755105627e+00 1.009530469e+01 2.08 -1.809698954e+00 5.609376082e+00 8.836051003e+00 2.10 -2.457077122e+00 4.531226370e+00 7.645551070e+00 2.12 -3.056126215e+00 3.517481806e+00 6.520759749e+00 2.14 -3.609460490e+00 2.565101692e+00 5.458753788e+00 2.16 -4.119569831e+00 1.671174024e+00 4.456727247e+00 2.18 -4.588825259e+00 8.329103986e-01 3.511987068e+00 2.20 -5.019484217e+00 4.764111341e-02 2.621948822e+00 2.22 -5.413695625e+00 -6.871895493e-01 1.784132598e+00 2.24 -5.773504722e+00 -1.374027860e+00 9.961590435e-01 2.26 -6.100857704e+00 -2.015215009e+00 2.557455496e-01 2.28 -6.397606161e+00 -2.612991307e+00 -4.392974245e-01 2.30 -6.665511327e+00 -3.169500224e+00 -1.091069896e+00 2.32 -6.906248149e+00 -3.686792281e+00 -1.701585775e+00 2.34 -7.121409179e+00 -4.166828786e+00 -2.272776150e+00 2.36 -7.312508303e+00 -4.611485432e+00 -2.806492465e+00 2.38 -7.480984306e+00 -5.022555757e+00 -3.304509570e+00 2.40 -7.628204284e+00 -5.401754468e+00 -3.768528665e+00 2.42 -7.755466917e+00 -5.750720645e+00 -4.200180138e+00 2.44 -7.864005587e+00 -6.071020812e+00 -4.601026295e+00 2.46 -7.954991369e+00 -6.364151901e+00 -4.972563992e+00 2.48 -8.029535899e+00 -6.631544087e+00 -5.316227172e+00 2.50 -8.088694100e+00 -6.874563532e+00 -5.633389306e+00 2.52 -8.133466807e+00 -7.094515005e+00 -5.925365745e+00 2.54 -8.164803267e+00 -7.292644413e+00 -6.193415985e+00 2.56 -8.183603536e+00 -7.470141228e+00 -6.438745855e+00 2.58 -8.190720765e+00 -7.628140820e+00 -6.662509611e+00 2.60 -8.186963391e+00 -7.767726698e+00 -6.865811964e+00 2.62 -8.173097229e+00 -7.889932668e+00 -7.049710029e+00 2.64 -8.149847475e+00 -7.995744904e+00 -7.215215202e+00 2.66 -8.117900616e+00 -8.086103934e+00 -7.363294967e+00 2.68 -8.077906259e+00 -8.161906553e+00 -7.494874636e+00 2.70 -8.030478879e+00 -8.224007661e+00 -7.610839023e+00 2.72 -7.976199486e+00 -8.273222024e+00 -7.712034062e+00 2.74 -7.915617224e+00 -8.310325967e+00 -7.799268355e+00 2.76 -7.849250891e+00 -8.336059006e+00 -7.873314668e+00 2.78 -7.777590398e+00 -8.351125404e+00 -7.934911374e+00 2.80 -7.701098156e+00 -8.356195676e+00 -7.984763831e+00 2.82 -7.620210409e+00 -8.351908025e+00 -8.023545725e+00 2.84 -7.535338497e+00 -8.338869728e+00 -8.051900344e+00 2.86 -7.446870072e+00 -8.317658464e+00 -8.070441821e+00 2.88 -7.355170250e+00 -8.288823583e+00 -8.079756317e+00 2.90 -7.260582715e+00 -8.252887336e+00 -8.080403171e+00 2.92 -7.163430774e+00 -8.210346042e+00 -8.072915994e+00 2.94 -7.064018361e+00 -8.161671219e+00 -8.057803737e+00 2.96 -6.962630997e+00 -8.107310662e+00 -8.035551704e+00 2.98 -6.859536703e+00 -8.047689480e+00 -8.006622534e+00 3.00 -6.754986872e+00 -7.983211093e+00 -7.971457150e+00 3.02 -6.649217105e+00 -7.914258182e+00 -7.930475662e+00 3.04 -6.542448001e+00 -7.841193605e+00 -7.884078244e+00 3.06 -6.434885915e+00 -7.764361276e+00 -7.832645972e+00 3.08 -6.326723678e+00 -7.684087007e+00 -7.776541638e+00 3.10 -6.218141284e+00 -7.600678953e+00 -7.716110524e+00 3.12 -6.109306546e+00 -7.514424924e+00 -7.651681152e+00 3.14 -6.000375720e+00 -7.425606160e+00 -7.583566006e+00 3.16 -5.891494096e+00 -7.334488166e+00 -7.512062224e+00 3.18 -5.782796566e+00 -7.241312792e+00 -7.437452264e+00 3.20 -5.674408160e+00 -7.146313040e+00 -7.360004548e+00 3.22 -5.566444563e+00 -7.049708797e+00 -7.279974076e+00 3.24 -5.459012596e+00 -6.951707432e+00 -7.197603022e+00 3.26 -5.352210683e+00 -6.852504371e+00 -7.113121305e+00 3.28 -5.246128360e+00 -6.752283645e+00 -7.026747138e+00 3.30 -5.140691115e+00 -6.651218413e+00 -6.938687555e+00 3.32 -5.035497074e+00 -6.549471468e+00 -6.849138924e+00 3.34 -4.931945270e+00 -6.447195716e+00 -6.758287432e+00 3.36 -4.829673426e+00 -6.344534638e+00 -6.666309556e+00 3.38 -4.728469467e+00 -6.241622728e+00 -6.573372520e+00 3.40 -4.628384551e+00 -6.138585916e+00 -6.479634725e+00 3.42 -4.529464393e+00 -6.035541971e+00 -6.385244479e+00 3.44 -4.431748945e+00 -5.932600883e+00 -6.290293278e+00 3.46 -4.335273108e+00 -5.829865235e+00 -6.194853472e+00 3.48 -4.240071693e+00 -5.727430550e+00 -6.099336055e+00 3.50 -4.146169538e+00 -5.625385631e+00 -6.003707656e+00 3.52 -4.053589117e+00 -5.523812877e+00 -5.908066478e+00 3.54 -3.962349211e+00 -5.422788592e+00 -5.812520122e+00 3.56 -3.872464907e+00 -5.322383276e+00 -5.717170304e+00 3.58 -3.783947800e+00 -5.222661903e+00 -5.622113165e+00 3.60 -3.696806173e+00 -5.123684185e+00 -5.527439559e+00 3.62 -3.611045166e+00 -5.025504775e+00 -5.433235341e+00 3.64 -3.526666946e+00 -4.928163256e+00 -5.339581632e+00 3.66 -3.443670848e+00 -4.831658675e+00 -5.246555078e+00 3.68 -3.362053525e+00 -4.736104237e+00 -5.154228099e+00 3.70 -3.281809069e+00 -4.641579046e+00 -5.062669125e+00 3.72 -3.202929141e+00 -4.548058399e+00 -4.971942815e+00 3.74 -3.125403075e+00 -4.455571611e+00 -4.882110275e+00 3.76 -3.049217981e+00 -4.364144440e+00 -4.793229256e+00 3.78 -2.974358843e+00 -4.273799252e+00 -4.705354345e+00 3.80 -2.900808594e+00 -4.184555185e+00 -4.618537137e+00 3.82 -2.828548194e+00 -4.096428287e+00 -4.532826402e+00 3.84 -2.757556695e+00 -4.009431665e+00 -4.448268230e+00 3.86 -2.687811298e+00 -3.923575612e+00 -4.364906168e+00 3.88 -2.619287396e+00 -3.838867731e+00 -4.282781333e+00 3.90 -2.551958619e+00 -3.755313052e+00 -4.201932512e+00 3.92 -2.485796859e+00 -3.672914137e+00 -4.122396240e+00 3.94 -2.420772295e+00 -3.591671183e+00 -4.044206854e+00 3.96 -2.356853412e+00 -3.511582111e+00 -3.967396523e+00 3.98 -2.294007005e+00 -3.432642661e+00 -3.891995247e+00 4.00 -2.232198193e+00 -3.354846463e+00 -3.818030823e+00 4.02 -2.171390418e+00 -3.278185117e+00 -3.745528775e+00 4.04 -2.111545456e+00 -3.202648261e+00 -3.674512234e+00 4.06 -2.052623429e+00 -3.128223632e+00 -3.605001777e+00 4.08 -1.994582832e+00 -3.054897135e+00 -3.537015199e+00 4.10 -1.937380582e+00 -2.982652894e+00 -3.470567233e+00 4.12 -1.880972103e+00 -2.911473313e+00 -3.405669184e+00 4.14 -1.825311455e+00 -2.841339137e+00 -3.342328498e+00 4.16 -1.770351540e+00 -2.772229511e+00 -3.280548232e+00 4.18 -1.716044395e+00 -2.704122055e+00 -3.220322749e+00 4.20 -1.662341620e+00 -2.636992942e+00 -3.161128124e+00 4.22 -1.609194977e+00 -2.570816999e+00 -3.100466156e+00 4.24 -1.556557199e+00 -2.505567831e+00 -3.038601306e+00 4.26 -1.504383092e+00 -2.441217970e+00 -2.984387290e+00 4.28 -1.452630970e+00 -2.377739080e+00 -2.931835035e+00 4.30 -1.401264519e+00 -2.315102207e+00 -2.880688083e+00 4.32 -1.350255142e+00 -2.253278101e+00 -2.830888778e+00 4.34 -1.299584856e+00 -2.192237637e+00 -2.782367462e+00 4.36 -1.249249760e+00 -2.131952334e+00 -2.735041852e+00 4.38 -1.199264049e+00 -2.072395018e+00 -2.688816778e+00 4.40 -1.149664448e+00 -2.013540644e+00 -2.643584425e+00 4.42 -1.100514817e+00 -1.955367303e+00 -2.599225241e+00 4.44 -1.051910498e+00 -1.897857438e+00 -2.555609663e+00 4.46 -1.003981779e+00 -1.840999292e+00 -2.512600773e+00 4.48 -9.568956333e-01 -1.784788583e+00 -2.470057963e+00 4.50 -9.108547939e-01 -1.729230399e+00 -2.427841561e+00 4.52 -8.660931568e-01 -1.674341249e+00 -2.385818272e+00 4.54 -8.228667964e-01 -1.620151204e+00 -2.343867121e+00 4.56 -7.814403443e-01 -1.566705953e+00 -2.301885459e+00 4.58 -7.420693044e-01 -1.514068579e+00 -2.259794462e+00 4.60 -7.049798364e-01 -1.462320765e+00 -2.217543506e+00 4.62 -6.703484532e-01 -1.411563088e+00 -2.175112834e+00 4.64 -6.382846241e-01 -1.361914039e+00 -2.132514093e+00 4.66 -6.088192068e-01 -1.313507403e+00 -2.089788520e+00 4.68 -5.819008448e-01 -1.266487753e+00 -2.047002909e+00 4.70 -5.574011082e-01 -1.221003979e+00 -2.004243749e+00 4.72 -5.351275617e-01 -1.177201069e+00 -1.961610191e+00 4.74 -5.148425649e-01 -1.135210646e+00 -1.919206651e+00 4.76 -4.962847693e-01 -1.095141156e+00 -1.877135843e+00 4.78 -4.791901437e-01 -1.057068789e+00 -1.835492919e+00 4.80 -4.633098630e-01 -1.021030326e+00 -1.794361183e+00 4.82 -4.484229077e-01 -9.870189738e-01 -1.753809567e+00 4.84 -4.332151636e-01 -9.549838656e-01 -1.713891802e+00 4.86 -4.140446447e-01 -9.248334088e-01 -1.674647025e+00 4.88 -3.833544395e-01 -8.964420873e-01 -1.636101412e+00 4.90 -3.547919013e-01 -8.696598199e-01 -1.598270395e+00 4.92 -3.446847486e-01 -8.443226624e-01 -1.561161052e+00 4.94 -3.348455453e-01 -8.202635350e-01 -1.524774364e+00 4.96 -3.252679793e-01 -7.973217925e-01 -1.489107117e+00 4.98 -3.159458543e-01 -7.753507440e-01 -1.454153377e+00 5.00 -3.068730889e-01 -7.542226330e-01 -1.419905546e+00 5.02 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