# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Zhang-P-Trinkle-D-R--Ti-O # implementation = 2016--Zhang-P--Ti-O--LAMMPS--ipr1 # composition = OTi3 # 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 -1.041994435e+01 nan nan 0.98 -9.972620960e+00 nan nan 1.00 -9.749778400e+00 nan nan 1.02 -9.625407266e+00 nan nan 1.04 -9.481923888e+00 nan nan 1.06 -9.353758691e+00 -1.052712989e+01 nan 1.08 -9.262930426e+00 -1.060360672e+01 -8.816644120e+00 1.10 -9.301864365e+00 -1.066251951e+01 -8.549509601e+00 1.12 -9.169147463e+00 -1.063969388e+01 -8.337859847e+00 1.14 -8.822625206e+00 -1.050125034e+01 -8.135422422e+00 1.16 -8.317618369e+00 -1.040719472e+01 -8.012048485e+00 1.18 -7.696997238e+00 -1.022574897e+01 -7.827761416e+00 1.20 -7.070777708e+00 -9.832655641e+00 -7.691241160e+00 1.22 -6.461131350e+00 -9.308229883e+00 -7.621076955e+00 1.24 -5.914703981e+00 -8.844132279e+00 -7.587974741e+00 1.26 -5.528728335e+00 -8.443951031e+00 -7.557045390e+00 1.28 -5.215399156e+00 -8.000603190e+00 -7.472544201e+00 1.30 -4.968455633e+00 -7.544390094e+00 -7.261497306e+00 1.32 -4.821016208e+00 -7.114940319e+00 -7.001480504e+00 1.34 -4.717514492e+00 -6.723422466e+00 -6.742031738e+00 1.36 -4.611784432e+00 -6.234284519e+00 -6.439214344e+00 1.38 -4.518929061e+00 -5.698009059e+00 -6.077744348e+00 1.40 -4.443043870e+00 -5.209188364e+00 -5.677410678e+00 1.42 -4.392820925e+00 -4.837861033e+00 -5.316685544e+00 1.44 -4.324967675e+00 -4.621261086e+00 -5.011531671e+00 1.46 -4.235616642e+00 -4.515781199e+00 -4.747693196e+00 1.48 -4.132265060e+00 -4.470555151e+00 -4.581980862e+00 1.50 -4.020731636e+00 -4.445246277e+00 -4.513600902e+00 1.52 -3.940320983e+00 -4.419185957e+00 -4.550922725e+00 1.54 -3.870145535e+00 -4.392136987e+00 -4.653332365e+00 1.56 -3.812324535e+00 -4.343480832e+00 -4.693715451e+00 1.58 -3.771580797e+00 -4.283517337e+00 -4.677529277e+00 1.60 -3.753073726e+00 -4.235073724e+00 -4.623200066e+00 1.62 -3.769623557e+00 -4.198163131e+00 -4.555828452e+00 1.64 -3.841028898e+00 -4.162341541e+00 -4.493096727e+00 1.66 -3.948276642e+00 -4.122036556e+00 -4.450518384e+00 1.68 -4.046764187e+00 -4.073536558e+00 -4.399233419e+00 1.70 -4.126736031e+00 -4.020524153e+00 -4.311009109e+00 1.72 -4.176543473e+00 -3.974985104e+00 -4.188806269e+00 1.74 -4.188224593e+00 -3.933867852e+00 -4.035798330e+00 1.76 -4.158697219e+00 -3.897220266e+00 -3.865791113e+00 1.78 -4.087885096e+00 -3.874720483e+00 -3.696502304e+00 1.80 -3.984708662e+00 -3.865247097e+00 -3.536428663e+00 1.82 -3.861672010e+00 -3.866308910e+00 -3.390206000e+00 1.84 -3.702375644e+00 -3.880080747e+00 -3.261666195e+00 1.86 -3.508798378e+00 -3.878699180e+00 -3.123140496e+00 1.88 -3.287942329e+00 -3.850562212e+00 -2.969207645e+00 1.90 -3.053484702e+00 -3.793366647e+00 -2.806566833e+00 1.92 -2.819724044e+00 -3.704856254e+00 -2.641851976e+00 1.94 -2.595985753e+00 -3.582690417e+00 -2.482532683e+00 1.96 -2.385176538e+00 -3.434406530e+00 -2.337652700e+00 1.98 -2.198425324e+00 -3.276546052e+00 -2.216868483e+00 2.00 -2.045692868e+00 -3.113303159e+00 -2.119690498e+00 2.02 -1.936466255e+00 -2.949092527e+00 -2.049044170e+00 2.04 -1.878007693e+00 -2.789188993e+00 -2.009730680e+00 2.06 -1.848461695e+00 -2.639971667e+00 -2.006346403e+00 2.08 -1.802070839e+00 -2.504479836e+00 -2.039116021e+00 2.10 -1.737749735e+00 -2.392085396e+00 -2.076335285e+00 2.12 -1.656452509e+00 -2.317747925e+00 -2.092473191e+00 2.14 -1.559938248e+00 -2.293775484e+00 -2.089646791e+00 2.16 -1.450319215e+00 -2.305275417e+00 -2.070210575e+00 2.18 -1.329937162e+00 -2.355647802e+00 -2.037149296e+00 2.20 -1.201230530e+00 -2.438547098e+00 -1.993573719e+00 2.22 -1.067296569e+00 -2.517946909e+00 -1.943168609e+00 2.24 -9.329188910e-01 -2.587523648e+00 -1.890375917e+00 2.26 -8.021805319e-01 -2.644350515e+00 -1.838424261e+00 2.28 -6.791946772e-01 -2.684851279e+00 -1.789117884e+00 2.30 -5.680570477e-01 -2.705211563e+00 -1.743689235e+00 2.32 -4.726857779e-01 -2.701049895e+00 -1.703210434e+00 2.34 -3.969247396e-01 -2.669390399e+00 -1.668723478e+00 2.36 -3.434282123e-01 -2.609874449e+00 -1.642051831e+00 2.38 -3.128886564e-01 -2.522797987e+00 -1.625512374e+00 2.40 -3.081763723e-01 -2.407577563e+00 -1.621902832e+00 2.42 -3.156438440e-01 -2.264015901e+00 -1.634354388e+00 2.44 -3.189938607e-01 -2.096045279e+00 -1.666152515e+00 2.46 -3.191525704e-01 -1.908330742e+00 -1.720788499e+00 2.48 -3.148184880e-01 -1.705595299e+00 -1.780231410e+00 2.50 -3.053077735e-01 -1.492458999e+00 -1.824185987e+00 2.52 -2.917446118e-01 -1.273464234e+00 -1.851225665e+00 2.54 -2.749566981e-01 -1.053042836e+00 -1.860385189e+00 2.56 -2.558803202e-01 -8.354195263e-01 -1.851886850e+00 2.58 -2.364293783e-01 -6.242267537e-01 -1.827706909e+00 2.60 -2.175754411e-01 -4.223718384e-01 -1.788262103e+00 2.62 -2.000859044e-01 -2.319871695e-01 -1.733878324e+00 2.64 -1.845917610e-01 -5.448490998e-02 -1.664968058e+00 2.66 -1.716200904e-01 1.093771738e-01 -1.582110254e+00 2.68 -1.616125421e-01 2.593987423e-01 -1.486494401e+00 2.70 -1.549117996e-01 3.958084616e-01 -1.380488382e+00 2.72 -1.518103799e-01 5.149145249e-01 -1.266534019e+00 2.74 -1.525149856e-01 6.107562044e-01 -1.146966021e+00 2.76 -1.570886172e-01 6.823729719e-01 -1.023572082e+00 2.78 -1.653888908e-01 7.353318610e-01 -8.960043501e-01 2.80 -1.776071050e-01 7.692926092e-01 -7.661070927e-01 2.82 -1.939124518e-01 7.827585723e-01 -6.359854946e-01 2.84 -2.143902353e-01 7.743624790e-01 -5.075050914e-01 2.86 -2.390632617e-01 7.428437011e-01 -3.823761703e-01 2.88 -2.679061398e-01 6.888166883e-01 -2.621404417e-01 2.90 -3.008532851e-01 6.284536717e-01 -1.482285139e-01 2.92 -3.377697141e-01 5.658941217e-01 -4.197738726e-02 2.94 -3.784524667e-01 5.010677316e-01 5.537159629e-02 2.96 -4.234456418e-01 4.339665323e-01 1.427621811e-01 2.98 -4.736915603e-01 3.646343666e-01 2.193956468e-01 3.00 -5.296049554e-01 2.931626411e-01 2.846189613e-01 3.02 -5.916082651e-01 2.196752578e-01 3.378952043e-01 3.04 -6.601674525e-01 1.442860924e-01 3.787699210e-01 3.06 -7.348261672e-01 6.713066226e-02 4.068775580e-01 3.08 -8.085092571e-01 -1.162235875e-02 4.219187991e-01 3.10 -8.797703962e-01 -9.177411677e-02 4.236314008e-01 3.12 -9.486117101e-01 -1.730983971e-01 4.117478780e-01 3.14 -1.015080148e+00 -2.553427329e-01 3.843618775e-01 3.16 -1.079237828e+00 -3.382267306e-01 3.397110915e-01 3.18 -1.141144435e+00 -4.214404590e-01 2.776029392e-01 3.20 -1.200814879e+00 -5.046471498e-01 2.097523446e-01 3.22 -1.258290443e+00 -5.874915245e-01 1.414209857e-01 3.24 -1.313630980e+00 -6.696449899e-01 7.255615132e-02 3.26 -1.366893358e+00 -7.507691124e-01 3.114911185e-03 3.28 -1.418129743e+00 -8.304934248e-01 -6.689082436e-02 3.30 -1.467391925e+00 -9.084436764e-01 -1.374032616e-01 3.32 -1.514733121e+00 -9.842491967e-01 -2.083485203e-01 3.34 -1.560212665e+00 -1.057548562e+00 -2.796393724e-01 3.36 -1.603891421e+00 -1.127995570e+00 -3.511756645e-01 3.38 -1.645829682e+00 -1.195532093e+00 -4.228447270e-01 3.40 -1.686087140e+00 -1.261069553e+00 -4.945216409e-01 3.42 -1.724722474e+00 -1.324683193e+00 -5.660712706e-01 3.44 -1.761792916e+00 -1.386333913e+00 -6.373499021e-01 3.46 -1.797353810e+00 -1.445981380e+00 -7.082063212e-01 3.48 -1.831458158e+00 -1.503586421e+00 -7.784838546e-01 3.50 -1.862691595e+00 -1.559126876e+00 -8.480456879e-01 3.52 -1.888747788e+00 -1.612593989e+00 -9.167712016e-01 3.54 -1.911399151e+00 -1.663978835e+00 -9.845368762e-01 3.56 -1.931988812e+00 -1.713271718e+00 -1.051216546e+00 3.58 -1.950992475e+00 -1.760461958e+00 -1.116682175e+00 3.60 -1.968577772e+00 -1.805537941e+00 -1.180804565e+00 3.62 -1.984879441e+00 -1.848497113e+00 -1.243454014e+00 3.64 -1.999008114e+00 -1.889343830e+00 -1.304500741e+00 3.66 -2.007858734e+00 -1.928068832e+00 -1.363813985e+00 3.68 -2.009425807e+00 -1.964653169e+00 -1.421262709e+00 3.70 -2.003014230e+00 -1.999069545e+00 -1.476715963e+00 3.72 -1.988837516e+00 -2.031293122e+00 -1.530060290e+00 3.74 -1.969946276e+00 -2.061331609e+00 -1.581246631e+00 3.76 -1.952582745e+00 -2.089193485e+00 -1.630243209e+00 3.78 -1.936711035e+00 -2.114879083e+00 -1.677022413e+00 3.80 -1.921935693e+00 -2.138381038e+00 -1.721561588e+00 3.82 -1.908163029e+00 -2.159374625e+00 -1.763843825e+00 3.84 -1.896035440e+00 -2.175621042e+00 -1.803858783e+00 3.86 -1.885945409e+00 -2.187622911e+00 -1.841603525e+00 3.88 -1.877774237e+00 -2.196317420e+00 -1.877083378e+00 3.90 -1.870893902e+00 -2.202382444e+00 -1.910313961e+00 3.92 -1.864067805e+00 -2.206086781e+00 -1.939200130e+00 3.94 -1.855436398e+00 -2.207521656e+00 -1.963770070e+00 3.96 -1.844492090e+00 -2.206760246e+00 -1.985322693e+00 3.98 -1.832383601e+00 -2.203858792e+00 -2.004758351e+00 4.00 -1.818710788e+00 -2.198390176e+00 -2.022387811e+00 4.02 -1.803051920e+00 -2.188636256e+00 -2.038348244e+00 4.04 -1.785025569e+00 -2.173212851e+00 -2.052759483e+00 4.06 -1.764287116e+00 -2.151425090e+00 -2.065490579e+00 4.08 -1.740525352e+00 -2.123191213e+00 -2.074626254e+00 4.10 -1.713459166e+00 -2.088784104e+00 -2.078359812e+00 4.12 -1.682835983e+00 -2.050009902e+00 -2.075996815e+00 4.14 -1.648606453e+00 -2.012264733e+00 -2.067549765e+00 4.16 -1.611072491e+00 -1.976234852e+00 -2.053530139e+00 4.18 -1.570555434e+00 -1.942067105e+00 -2.036662323e+00 4.20 -1.527354733e+00 -1.909766452e+00 -2.022101775e+00 4.22 -1.481750224e+00 -1.879013476e+00 -2.010004546e+00 4.24 -1.434004292e+00 -1.849091311e+00 -2.000171549e+00 4.26 -1.384363930e+00 -1.819302908e+00 -1.991959429e+00 4.28 -1.333062693e+00 -1.789049089e+00 -1.984561370e+00 4.30 -1.280322539e+00 -1.757863358e+00 -1.977234031e+00 4.32 -1.226355553e+00 -1.725434555e+00 -1.969322044e+00 4.34 -1.171365555e+00 -1.691613191e+00 -1.960275236e+00 4.36 -1.115549589e+00 -1.656399583e+00 -1.949655089e+00 4.38 -1.059099279e+00 -1.619921517e+00 -1.937127077e+00 4.40 -1.002202065e+00 -1.582420285e+00 -1.922437685e+00 4.42 -9.450422985e-01 -1.544191486e+00 -1.905557863e+00 4.44 -8.878022105e-01 -1.505816998e+00 -1.887406222e+00 4.46 -8.306627330e-01 -1.467421741e+00 -1.868062483e+00 4.48 -7.738041806e-01 -1.429043437e+00 -1.847426580e+00 4.50 -7.174197996e-01 -1.390714002e+00 -1.825393758e+00 4.52 -6.617829005e-01 -1.352460318e+00 -1.801854701e+00 4.54 -6.070971711e-01 -1.314304907e+00 -1.776695697e+00 4.56 -5.535491771e-01 -1.276266471e+00 -1.749798706e+00 4.58 -5.013255230e-01 -1.238360273e+00 -1.721041216e+00 4.60 -4.506128588e-01 -1.200598356e+00 -1.690295814e+00 4.62 -4.015969577e-01 -1.163018661e+00 -1.657470887e+00 4.64 -3.544599129e-01 -1.125773283e+00 -1.622636571e+00 4.66 -3.093828994e-01 -1.089043794e+00 -1.585906401e+00 4.68 -2.665471000e-01 -1.053012372e+00 -1.547396467e+00 4.70 -2.261337035e-01 -1.017861305e+00 -1.507224118e+00 4.72 -1.883239037e-01 -9.837729606e-01 -1.465508036e+00 4.74 -1.532988977e-01 -9.509297921e-01 -1.422368297e+00 4.76 -1.212398841e-01 -9.195143422e-01 -1.377926415e+00 4.78 -9.232806068e-02 -8.888490469e-01 -1.332305351e+00 4.80 -6.674462239e-02 -8.575301128e-01 -1.285629502e+00 4.82 -4.467075886e-02 -8.256127838e-01 -1.238024658e+00 4.84 -2.628765177e-02 -7.931822333e-01 -1.189617943e+00 4.86 -1.177647222e-02 -7.603241019e-01 -1.140537729e+00 4.88 -1.318377945e-03 -7.271244533e-01 -1.090913541e+00 4.90 4.905489473e-03 -6.936697236e-01 -1.040875930e+00 4.92 6.716434433e-03 -6.600466653e-01 -9.905563528e-01 4.94 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