# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Kolotova-L-N-Kuksin-A-Y-et-al--U-Mo # implementation = 2018--Starikov-S-V--U-Mo--LAMMPS--ipr2 # composition = MoU3 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 3.796747810e+02 nan nan 0.98 3.497562417e+02 nan nan 1.00 3.223827865e+02 nan nan 1.02 2.969367586e+02 nan nan 1.04 2.733934913e+02 nan nan 1.06 2.516436202e+02 3.604852612e+02 nan 1.08 2.315892842e+02 3.336371947e+02 3.754712575e+02 1.10 2.131604651e+02 3.090846469e+02 3.489196096e+02 1.12 1.963146901e+02 2.863313841e+02 3.240947328e+02 1.14 1.810443383e+02 2.657130554e+02 3.009414173e+02 1.16 1.672580353e+02 2.467222420e+02 2.794168844e+02 1.18 1.548232403e+02 2.291785567e+02 2.594876737e+02 1.20 1.435828302e+02 2.129580372e+02 2.411010492e+02 1.22 1.333835238e+02 1.979586252e+02 2.242209916e+02 1.24 1.241099655e+02 1.840983124e+02 2.087979703e+02 1.26 1.156759452e+02 1.713070927e+02 1.947710282e+02 1.28 1.079961876e+02 1.595108670e+02 1.818652374e+02 1.30 1.009687279e+02 1.486507945e+02 1.702032121e+02 1.32 9.449705953e+01 1.386875716e+02 1.594137089e+02 1.34 8.851081680e+01 1.295682974e+02 1.494396312e+02 1.36 8.292081700e+01 1.212328889e+02 1.401546540e+02 1.38 7.768705808e+01 1.136026122e+02 1.314487246e+02 1.40 7.277706600e+01 1.065924949e+02 1.232419675e+02 1.42 6.815802324e+01 1.001261433e+02 1.154761717e+02 1.44 6.380965970e+01 9.412966105e+01 1.081290001e+02 1.46 5.969156645e+01 8.852484829e+01 1.012254756e+02 1.48 5.553753411e+01 8.325520091e+01 9.476353069e+01 1.50 5.171460523e+01 7.827808492e+01 8.873131844e+01 1.52 4.800159407e+01 7.357045988e+01 8.312215866e+01 1.54 4.441957834e+01 6.912183364e+01 7.791214574e+01 1.56 4.098321976e+01 6.492386652e+01 7.308112467e+01 1.58 3.769988077e+01 6.076919641e+01 6.859371762e+01 1.60 3.457706037e+01 5.693061764e+01 6.441609831e+01 1.62 3.153994213e+01 5.324956300e+01 6.050723613e+01 1.64 2.873653984e+01 4.972698121e+01 5.685424843e+01 1.66 2.609086952e+01 4.636255665e+01 5.343437138e+01 1.68 2.360996923e+01 4.315542661e+01 5.022828348e+01 1.70 2.130052353e+01 4.010794642e+01 4.722001376e+01 1.72 1.916670419e+01 3.722180598e+01 4.439358319e+01 1.74 1.721312632e+01 3.449848919e+01 4.175281786e+01 1.76 1.542949737e+01 3.194007388e+01 3.928040137e+01 1.78 1.380387121e+01 2.954992432e+01 3.696574615e+01 1.80 1.233149238e+01 2.735061616e+01 3.482170716e+01 1.82 1.091954589e+01 2.505081808e+01 3.238913236e+01 1.84 9.682515829e+00 2.309064074e+01 3.031409176e+01 1.86 8.553025717e+00 2.124516910e+01 2.825495501e+01 1.88 7.530498686e+00 1.950960437e+01 2.620880895e+01 1.90 6.609206918e+00 1.787582081e+01 2.418757799e+01 1.92 5.781370584e+00 1.633264749e+01 2.220838446e+01 1.94 5.036661432e+00 1.487054785e+01 2.028287147e+01 1.96 4.364825744e+00 1.348444909e+01 1.842192720e+01 1.98 3.756295105e+00 1.217026092e+01 1.663298541e+01 2.00 3.202845569e+00 1.092552983e+01 1.492157502e+01 2.02 2.700766082e+00 9.748677773e+00 1.329505610e+01 2.04 2.246570103e+00 8.638348343e+00 1.176092094e+01 2.06 1.834667486e+00 7.593166678e+00 1.032684659e+01 2.08 1.465227723e+00 6.612112300e+00 9.001890234e+00 2.10 1.134063402e+00 5.695197149e+00 7.788997737e+00 2.12 8.362780461e-01 4.844641187e+00 6.691703466e+00 2.14 5.661530021e-01 4.062840122e+00 5.707832598e+00 2.16 3.170116412e-01 3.348463602e+00 4.828937281e+00 2.18 8.273047558e-02 2.699989046e+00 4.046778119e+00 2.20 -1.408916214e-01 2.115017121e+00 3.352851782e+00 2.22 -3.584889157e-01 1.588204723e+00 2.738005426e+00 2.24 -5.733208266e-01 1.115765114e+00 2.194641313e+00 2.26 -7.870089753e-01 6.941026930e-01 1.715739859e+00 2.28 -9.997950911e-01 3.197126589e-01 1.294082684e+00 2.30 -1.508967371e+00 -1.070731730e-02 9.224738622e-01 2.32 -1.955126862e+00 -3.008218802e-01 5.938364251e-01 2.34 -2.326863852e+00 -5.546953447e-01 3.018422388e-01 2.36 -2.647890361e+00 -7.769603426e-01 4.028722738e-02 2.38 -2.929386313e+00 -9.725602862e-01 -1.952083095e-01 2.40 -3.173684949e+00 -1.146204691e+00 -4.098877296e-01 2.42 -3.400519818e+00 -1.301834987e+00 -6.091507244e-01 2.44 -3.656601611e+00 -1.443510971e+00 -7.979784128e-01 2.46 -3.869283825e+00 -1.574676062e+00 -9.780156947e-01 2.48 -4.054665527e+00 -1.697378354e+00 -1.149078210e+00 2.50 -4.210390781e+00 -1.812987397e+00 -1.310722612e+00 2.52 -4.338815645e+00 -1.925844657e+00 -1.462546361e+00 2.54 -4.444462046e+00 -2.195862148e+00 -1.604562248e+00 2.56 -4.531282377e+00 -2.492001692e+00 -1.737474603e+00 2.58 -4.602227540e+00 -2.772316414e+00 -2.029544094e+00 2.60 -4.659365480e+00 -3.023127690e+00 -2.331616519e+00 2.62 -4.704062899e+00 -3.247547193e+00 -2.586534027e+00 2.64 -4.737071347e+00 -3.446465927e+00 -2.802070839e+00 2.66 -4.758976807e+00 -3.667195050e+00 -2.987198830e+00 2.68 -4.770867968e+00 -3.863571480e+00 -3.148012668e+00 2.70 -4.772714943e+00 -4.034100865e+00 -3.289289681e+00 2.72 -4.773120253e+00 -4.183534100e+00 -3.414919582e+00 2.74 -4.763554291e+00 -4.310607929e+00 -3.553536294e+00 2.76 -4.740557173e+00 -4.416958633e+00 -3.698687023e+00 2.78 -4.704098120e+00 -4.505694610e+00 -3.827820848e+00 2.80 -4.656415041e+00 -4.579921642e+00 -3.952145571e+00 2.82 -4.600720533e+00 -4.642129298e+00 -4.069033475e+00 2.84 -4.540183189e+00 -4.694130706e+00 -4.178149680e+00 2.86 -4.477335727e+00 -4.736744528e+00 -4.278196632e+00 2.88 -4.414265401e+00 -4.770432913e+00 -4.367327510e+00 2.90 -4.352571871e+00 -4.795242733e+00 -4.444098424e+00 2.92 -4.293494323e+00 -4.811108421e+00 -4.507864240e+00 2.94 -4.237908340e+00 -4.818255022e+00 -4.558812703e+00 2.96 -4.186261955e+00 -4.817230485e+00 -4.596747670e+00 2.98 -4.138509574e+00 -4.808616099e+00 -4.621053671e+00 3.00 -4.094408007e+00 -4.792881950e+00 -4.630400779e+00 3.02 -4.053453907e+00 -4.770506222e+00 -4.623627646e+00 3.04 -4.014631882e+00 -4.741927364e+00 -4.601552336e+00 3.06 -3.976818611e+00 -4.707776309e+00 -4.566744829e+00 3.08 -3.938974293e+00 -4.668786058e+00 -4.523012344e+00 3.10 -3.900066726e+00 -4.625709705e+00 -4.475055590e+00 3.12 -3.859764462e+00 -4.579900867e+00 -4.427800428e+00 3.14 -3.817681546e+00 -4.532587942e+00 -4.384655572e+00 3.16 -3.773007868e+00 -4.484482688e+00 -4.346811585e+00 3.18 -3.725116111e+00 -4.436173150e+00 -4.314632607e+00 3.20 -3.673448518e+00 -4.388117140e+00 -4.287918909e+00 3.22 -3.617397996e+00 -4.340261812e+00 -4.265944998e+00 3.24 -3.556302471e+00 -4.291777694e+00 -4.247309288e+00 3.26 -3.489352825e+00 -4.243260954e+00 -4.230571832e+00 3.28 -3.415366139e+00 -4.194729877e+00 -4.214411803e+00 3.30 -3.333347762e+00 -4.145408814e+00 -4.197726735e+00 3.32 -3.241477276e+00 -4.094595832e+00 -4.179605095e+00 3.34 -3.139120027e+00 -4.041595678e+00 -4.159058479e+00 3.36 -3.023716296e+00 -3.985680004e+00 -4.135014792e+00 3.38 -2.891948894e+00 -3.926062206e+00 -4.106352091e+00 3.40 -2.741020911e+00 -3.862280953e+00 -4.072518387e+00 3.42 -2.569182210e+00 -3.794155728e+00 -4.033505550e+00 3.44 -2.377292324e+00 -3.721295330e+00 -3.989446553e+00 3.46 -2.171841773e+00 -3.642992555e+00 -3.940459384e+00 3.48 -1.959062436e+00 -3.558479393e+00 -3.886610559e+00 3.50 -1.746709680e+00 -3.467726706e+00 -3.827905981e+00 3.52 -1.542572659e+00 -3.370989825e+00 -3.764391103e+00 3.54 -1.353152261e+00 -3.268590913e+00 -3.696246479e+00 3.56 -1.180373929e+00 -3.160959706e+00 -3.623644741e+00 3.58 -1.029470039e+00 -3.048702080e+00 -3.546597229e+00 3.60 -6.571814315e-01 -2.932664099e+00 -3.466889614e+00 3.62 4.287616944e-01 -2.814012908e+00 -3.388991820e+00 3.64 2.098926951e+00 -2.694324585e+00 -3.314254339e+00 3.66 3.899109470e+00 -2.575709701e+00 -3.244134631e+00 3.68 5.347392761e+00 -2.461104309e+00 -3.180162971e+00 3.70 6.107459828e+00 -2.353713539e+00 -3.123659557e+00 3.72 6.081773383e+00 -2.255618760e+00 -3.074498675e+00 3.74 5.381688866e+00 -2.168362796e+00 -3.031822754e+00 3.76 4.247672891e+00 -2.092323889e+00 -2.994502214e+00 3.78 2.965995635e+00 -2.025905560e+00 -2.961312882e+00 3.80 1.791910836e+00 -1.967205923e+00 -2.931005714e+00 3.82 8.990836273e-01 -1.917463450e+00 -2.902327405e+00 3.84 2.978120991e-01 -1.876075857e+00 -2.874048876e+00 3.86 -2.418906866e-01 -1.841021323e+00 -2.844953768e+00 3.88 -9.089407333e-01 -1.810229614e+00 -2.813831241e+00 3.90 -1.818833526e+00 -1.781605258e+00 -2.779442695e+00 3.92 -2.911979850e+00 -1.753032368e+00 -2.740477441e+00 3.94 -4.050474503e+00 -1.722360487e+00 -2.695490458e+00 3.96 -5.109758963e+00 -1.687364135e+00 -2.642772869e+00 3.98 -5.990073775e+00 -1.645688208e+00 -2.580156150e+00 4.00 -6.623846044e+00 -1.594760828e+00 -2.504937203e+00 4.02 -6.977144810e+00 -1.532489635e+00 -2.414523772e+00 4.04 -7.047011948e+00 -1.458763364e+00 -2.307864275e+00 4.06 -6.855850817e+00 -1.373787481e+00 -2.184130821e+00 4.08 -6.444713025e+00 -1.277675287e+00 -2.042901870e+00 4.10 -5.865331438e+00 -1.170512322e+00 -1.884142416e+00 4.12 -5.173393870e+00 -1.052594903e+00 -1.708229732e+00 4.14 -4.422926433e+00 -9.246350289e-01 -1.515990707e+00 4.16 -3.660902590e+00 -7.876532109e-01 -1.308724601e+00 4.18 -2.923669484e+00 -6.429789277e-01 -1.088234479e+00 4.20 -2.239225375e+00 -4.929718391e-01 -8.568638900e-01 4.22 -1.632519748e+00 -3.307939218e-01 -6.175315157e-01 4.24 -1.039632312e+00 -4.528159787e-02 -3.737910769e-01 4.26 -2.555494942e-01 4.854838585e-01 -8.906955836e-02 4.28 8.976139878e-01 1.332304577e+00 1.327175287e+00 4.30 2.513481770e+00 2.498864137e+00 5.163102422e+00 4.32 4.578363509e+00 4.101458911e+00 1.157815167e+01 4.34 6.996040238e+00 6.249235097e+00 1.999271866e+01 4.36 9.621990278e+00 8.833340027e+00 2.959833890e+01 4.38 1.227588271e+01 1.162634692e+01 3.957069430e+01 4.40 1.475998568e+01 1.436966516e+01 4.892803156e+01 4.42 1.687791019e+01 1.682933890e+01 5.658876175e+01 4.44 1.846261352e+01 1.882660024e+01 6.201242694e+01 4.46 1.941595680e+01 2.025001900e+01 6.495333421e+01 4.48 1.969562892e+01 2.105487732e+01 6.542687182e+01 4.50 1.930870325e+01 2.125435177e+01 6.365804135e+01 4.52 1.830704501e+01 2.090626696e+01 6.002049904e+01 4.54 1.678024660e+01 2.009820181e+01 5.497426661e+01 4.56 1.484827313e+01 1.893359983e+01 4.900843598e+01 4.58 1.266866167e+01 1.753164028e+01 4.259343614e+01 4.60 1.040706410e+01 1.601708041e+01 3.614461680e+01 4.62 8.208166143e+00 1.449879603e+01 2.999847760e+01 4.64 6.186057238e+00 1.306067189e+01 2.439489588e+01 4.66 4.418599778e+00 1.173569101e+01 1.943586205e+01 4.68 2.948519064e+00 1.052694085e+01 1.514848254e+01 4.70 1.787077180e+00 9.427965294e+00 1.152995591e+01 4.72 9.182332869e-01 8.425822247e+00 8.552580837e+00 4.74 3.039769064e-01 7.504073672e+00 6.168573206e+00 4.76 -1.055594063e-01 6.645856534e+00 4.315530025e+00 4.78 -3.650421991e-01 5.836532796e+00 2.921707142e+00 4.80 -5.279402959e-01 5.065801376e+00 1.911155353e+00 4.82 -6.412421439e-01 4.329132301e+00 1.208389788e+00 4.84 -7.406750922e-01 3.632888279e+00 7.423616249e-01 4.86 -8.311716041e-01 2.991747220e+00 4.496600767e-01 4.88 -9.058992108e-01 2.416576483e+00 2.767045666e-01 4.90 -9.627726760e-01 1.914015711e+00 1.809573281e-01 4.92 -9.997881887e-01 1.486514678e+00 1.310870540e-01 4.94 -1.015465102e+00 1.132839576e+00 1.061534145e-01 4.96 -1.008959507e+00 8.484570064e-01 9.384084966e-02 4.98 -9.802415358e-01 6.259732214e-01 8.789859281e-02 5.00 -9.303981563e-01 4.570062381e-01 8.580612891e-02 5.02 -8.626641644e-01 3.329903416e-01 8.664629787e-02 5.04 -7.809339298e-01 2.455869973e-01 8.982780786e-02 5.06 -6.890989423e-01 1.869258410e-01 9.452420253e-02 5.08 -5.923207533e-01 1.484565307e-01 9.957556911e-02 5.10 -4.954621496e-01 1.290848978e-01 1.036533086e-01 5.12 -4.015584157e-01 1.323034328e-01 1.055355393e-01 5.14 -3.130968633e-01 1.638454730e-01 1.043823279e-01 5.16 -2.319764094e-01 2.304670083e-01 9.993704814e-02 5.18 -1.595222428e-01 3.385013147e-01 9.261419650e-02 5.20 -9.644327538e-02 4.924101141e-01 8.345972868e-02 5.22 -4.263482704e-02 6.934717524e-01 7.399139218e-02 5.24 2.057993931e-04 9.387427445e-01 6.594872169e-02 5.26 3.244269272e-02 1.220543181e+00 6.098826667e-02 5.28 5.784242342e-02 1.527635928e+00 6.044697391e-02 5.30 7.973962092e-02 1.847972597e+00 6.536514753e-02 5.32 1.005850800e-01 2.168164215e+00 7.649932710e-02 5.34 1.219628602e-01 2.473993284e+00 9.430213118e-02 5.36 1.446701388e-01 2.751115738e+00 1.189129521e-01 5.38 1.688152572e-01 2.993016131e+00 1.501584573e-01 5.40 1.939316745e-01 3.213856093e+00 1.875567365e-01 5.42 2.191061363e-01 3.409545467e+00 2.303363630e-01 5.44 2.431174012e-01 3.574528841e+00 2.774563441e-01 5.46 2.645826476e-01 3.703738067e+00 3.276428822e-01 5.48 2.821059967e-01 3.792762019e+00 3.794263530e-01 5.50 2.944221966e-01 3.838004535e+00 4.311907061e-01 5.52 3.005315118e-01 3.836868360e+00 4.812184799e-01 5.54 2.998111011e-01 3.787896315e+00 5.277644231e-01 5.56 2.935019225e-01 3.690885992e+00 5.691033470e-01 5.58 2.841111558e-01 3.547151778e+00 6.036223502e-01 5.60 2.719965925e-01 3.362070268e+00 6.301541549e-01 5.62 2.576525342e-01 3.144000601e+00 6.480585197e-01 5.64 2.415910591e-01 2.901599987e+00 6.570552106e-01 5.66 2.243183265e-01 2.643396961e+00 6.571974716e-01 5.68 2.063159703e-01 2.377453280e+00 6.488242781e-01 5.70 1.880294726e-01 2.111143709e+00 6.325436995e-01 5.72 1.698554791e-01 1.850931025e+00 6.091680283e-01 5.74 1.521356817e-01 1.602252699e+00 5.796788399e-01 5.76 1.351512144e-01 1.369427437e+00 5.451649541e-01 5.78 1.191221951e-01 1.155649643e+00 5.067862921e-01 5.80 1.042081362e-01 9.630071718e-01 4.657107658e-01 5.82 9.051161201e-02 7.925568436e-01 4.230814147e-01 5.84 7.808381328e-02 6.444338564e-01 3.799755012e-01 5.86 6.693095110e-02 5.179803722e-01 3.373679523e-01 5.88 5.702241566e-02 4.119019321e-01 2.961095592e-01 5.90 4.829566996e-02 3.243987296e-01 2.569158741e-01 5.92 4.065049924e-02 2.532315564e-01 2.203667868e-01 5.94 3.397603179e-02 1.960808776e-01 1.868353185e-01 5.96 2.816430929e-02 1.507167020e-01 1.564962833e-01 5.98 2.311365034e-02 1.150597862e-01 1.293663953e-01 6.00 1.873149725e-02 8.723140741e-02 1.053473346e-01