# 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 = TiV3 # 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 1.110017731e+02 nan nan 1.06 1.044671580e+02 nan nan 1.08 9.825936225e+01 nan nan 1.10 9.236333512e+01 nan nan 1.12 8.676468412e+01 1.181281442e+02 nan 1.14 8.144964711e+01 1.117736858e+02 nan 1.16 7.640506574e+01 1.057095546e+02 1.051919986e+02 1.18 7.161835999e+01 9.992359635e+01 9.971441294e+01 1.20 6.707750372e+01 9.440413585e+01 9.447773459e+01 1.22 6.277100118e+01 8.913995888e+01 8.947225107e+01 1.24 5.868786457e+01 8.412029492e+01 8.468862077e+01 1.26 5.481759249e+01 7.933480047e+01 8.011785936e+01 1.28 5.115014922e+01 7.477354301e+01 7.575132657e+01 1.30 4.767594492e+01 7.042698547e+01 7.158071353e+01 1.32 4.438581661e+01 6.628597126e+01 6.759803052e+01 1.34 4.127100999e+01 6.234170994e+01 6.379559518e+01 1.36 3.832316188e+01 5.858576323e+01 6.016602114e+01 1.38 3.553428357e+01 5.501003171e+01 5.670220702e+01 1.40 3.289674471e+01 5.160674183e+01 5.339732592e+01 1.42 3.040325792e+01 4.836843354e+01 5.024481521e+01 1.44 2.804686405e+01 4.528794827e+01 4.723836667e+01 1.46 2.582091805e+01 4.235841739e+01 4.437191711e+01 1.48 2.371907541e+01 3.957325104e+01 4.163963916e+01 1.50 2.173527919e+01 3.692612747e+01 3.903593255e+01 1.52 1.986374754e+01 3.441098265e+01 3.655541558e+01 1.54 1.809896182e+01 3.202200036e+01 3.419291698e+01 1.56 1.643565516e+01 2.975360256e+01 3.194346804e+01 1.58 1.486880151e+01 2.760044019e+01 2.980229501e+01 1.60 1.339360515e+01 2.555738426e+01 2.776481182e+01 1.62 1.200549066e+01 2.361951726e+01 2.582661297e+01 1.64 1.070009328e+01 2.178212498e+01 2.398346683e+01 1.66 9.473249703e+00 2.004068848e+01 2.223130903e+01 1.68 8.320989242e+00 1.839087652e+01 2.056623618e+01 1.70 7.239525366e+00 1.682853815e+01 1.898449979e+01 1.72 6.225247612e+00 1.534969562e+01 1.748250044e+01 1.74 5.274713818e+00 1.395053762e+01 1.605678212e+01 1.76 4.384642705e+00 1.262741261e+01 1.470402681e+01 1.78 3.551906757e+00 1.137682260e+01 1.342104923e+01 1.80 2.773525413e+00 1.019541700e+01 1.220479184e+01 1.82 2.046658551e+00 9.079986820e+00 1.105231992e+01 1.84 1.368600239e+00 8.027458976e+00 9.960816955e+00 1.86 7.367727621e-01 7.034890926e+00 8.927580100e+00 1.88 1.487209046e-01 6.099465428e+00 7.950015838e+00 1.90 -3.978935303e-01 5.218485536e+00 7.025635807e+00 1.92 -9.052969584e-01 4.389369768e+00 6.152052775e+00 1.94 -1.375609031e+00 3.609647471e+00 5.326976758e+00 1.96 -1.810847436e+00 2.876954355e+00 4.548211292e+00 1.98 -2.212932490e+00 2.189028201e+00 3.813649832e+00 2.00 -2.583691535e+00 1.543704733e+00 3.121272290e+00 2.02 -2.924863144e+00 9.389136487e-01 2.469141706e+00 2.04 -3.238101144e+00 3.726748040e-01 1.855401031e+00 2.06 -3.524978466e+00 -1.569054579e-01 1.278270037e+00 2.08 -3.786990826e+00 -6.516378328e-01 7.360423446e-01 2.10 -4.025560252e+00 -1.113253447e+00 2.270825535e-01 2.12 -4.242038447e+00 -1.543407118e+00 -2.501765142e-01 2.14 -4.437710015e+00 -1.943680483e+00 -6.972364705e-01 2.16 -4.613795543e+00 -2.315585017e+00 -1.115535917e+00 2.18 -4.771454544e+00 -2.660564917e+00 -1.506452907e+00 2.20 -4.911788279e+00 -2.979999893e+00 -1.871307312e+00 2.22 -5.035842449e+00 -3.275207829e+00 -2.211363105e+00 2.24 -5.144609769e+00 -3.547447357e+00 -2.527830549e+00 2.26 -5.239032434e+00 -3.797920318e+00 -2.821868316e+00 2.28 -5.320004470e+00 -4.027774136e+00 -3.094585511e+00 2.30 -5.388373982e+00 -4.238104087e+00 -3.347043637e+00 2.32 -5.444945309e+00 -4.429955489e+00 -3.580258467e+00 2.34 -5.490481074e+00 -4.604325798e+00 -3.795201862e+00 2.36 -5.525704149e+00 -4.762166624e+00 -3.992803510e+00 2.38 -5.551299530e+00 -4.904385667e+00 -4.173952603e+00 2.40 -5.567916133e+00 -5.031848575e+00 -4.339499448e+00 2.42 -5.576168502e+00 -5.145380727e+00 -4.490257022e+00 2.44 -5.576638445e+00 -5.245768945e+00 -4.627002460e+00 2.46 -5.569876599e+00 -5.333763140e+00 -4.750478494e+00 2.48 -5.556403921e+00 -5.410077888e+00 -4.861394832e+00 2.50 -5.536713110e+00 -5.475393946e+00 -4.960429485e+00 2.52 -5.511269972e+00 -5.530359703e+00 -5.048230048e+00 2.54 -5.480514717e+00 -5.575592578e+00 -5.125414924e+00 2.56 -5.444863198e+00 -5.611680353e+00 -5.192574507e+00 2.58 -5.404708097e+00 -5.639182462e+00 -5.250272319e+00 2.60 -5.360420056e+00 -5.658631220e+00 -5.299046098e+00 2.62 -5.312348752e+00 -5.670533004e+00 -5.339408855e+00 2.64 -5.260823929e+00 -5.675369386e+00 -5.371849874e+00 2.66 -5.206156379e+00 -5.673598224e+00 -5.396835690e+00 2.68 -5.148638882e+00 -5.665654697e+00 -5.414811020e+00 2.70 -5.088547096e+00 -5.651952309e+00 -5.426199656e+00 2.72 -5.026140411e+00 -5.632883850e+00 -5.431405331e+00 2.74 -4.961662765e+00 -5.608822306e+00 -5.430812544e+00 2.76 -4.895343417e+00 -5.580121748e+00 -5.424787357e+00 2.78 -4.827397688e+00 -5.547118172e+00 -5.413678160e+00 2.80 -4.758027665e+00 -5.510130309e+00 -5.397816402e+00 2.82 -4.687422877e+00 -5.469460402e+00 -5.377517302e+00 2.84 -4.615760930e+00 -5.425394946e+00 -5.353080523e+00 2.86 -4.543208124e+00 -5.378205402e+00 -5.324790823e+00 2.88 -4.469920032e+00 -5.328148878e+00 -5.292918681e+00 2.90 -4.396042055e+00 -5.275468785e+00 -5.257720897e+00 2.92 -4.321709951e+00 -5.220395459e+00 -5.219441168e+00 2.94 -4.247050339e+00 -5.163146764e+00 -5.178310638e+00 2.96 -4.172181177e+00 -5.103928664e+00 -5.134548436e+00 2.98 -4.097212220e+00 -5.042935774e+00 -5.088362175e+00 3.00 -4.022245454e+00 -4.980351887e+00 -5.039948449e+00 3.02 -3.947375512e+00 -4.916350474e+00 -4.989493298e+00 3.04 -3.872690064e+00 -4.851095173e+00 -4.937172656e+00 3.06 -3.798270197e+00 -4.784740245e+00 -4.883152780e+00 3.08 -3.724190766e+00 -4.717431018e+00 -4.827590669e+00 3.10 -3.650520740e+00 -4.649304310e+00 -4.770634452e+00 3.12 -3.577323519e+00 -4.580488836e+00 -4.712423767e+00 3.14 -3.504657246e+00 -4.511105589e+00 -4.653090128e+00 3.16 -3.432575093e+00 -4.441268217e+00 -4.592757265e+00 3.18 -3.361125545e+00 -4.371083372e+00 -4.531541457e+00 3.20 -3.290352661e+00 -4.300651054e+00 -4.469551850e+00 3.22 -3.220296322e+00 -4.230064930e+00 -4.406890757e+00 3.24 -3.150992473e+00 -4.159412644e+00 -4.343653944e+00 3.26 -3.082473348e+00 -4.088776119e+00 -4.279930909e+00 3.28 -3.014767684e+00 -4.018231831e+00 -4.215805141e+00 3.30 -2.947900923e+00 -3.947851087e+00 -4.151354367e+00 3.32 -2.881895411e+00 -3.877700281e+00 -4.086650793e+00 3.34 -2.816770576e+00 -3.807841138e+00 -4.021761324e+00 3.36 -2.752543102e+00 -3.738330954e+00 -3.956747782e+00 3.38 -2.689227099e+00 -3.669222819e+00 -3.891667102e+00 3.40 -2.626834255e+00 -3.600565834e+00 -3.826571530e+00 3.42 -2.565373984e+00 -3.532405314e+00 -3.761508800e+00 3.44 -2.504853569e+00 -3.464782985e+00 -3.696522307e+00 3.46 -2.445278292e+00 -3.397737174e+00 -3.631651268e+00 3.48 -2.386651563e+00 -3.331302983e+00 -3.566930877e+00 3.50 -2.328975036e+00 -3.265512461e+00 -3.502392447e+00 3.52 -2.272248722e+00 -3.200394771e+00 -3.438063555e+00 3.54 -2.216471097e+00 -3.135976338e+00 -3.373968166e+00 3.56 -2.161639201e+00 -3.072281003e+00 -3.310126768e+00 3.58 -2.107748735e+00 -3.009330158e+00 -3.246556490e+00 3.60 -2.054794147e+00 -2.947142888e+00 -3.183271224e+00 3.62 -2.002768723e+00 -2.885736093e+00 -3.120281751e+00 3.64 -1.951664662e+00 -2.825124613e+00 -3.057595859e+00 3.66 -1.901473153e+00 -2.765321340e+00 -2.995218477e+00 3.68 -1.852184448e+00 -2.706337339e+00 -2.933151809e+00 3.70 -1.803787932e+00 -2.648181942e+00 -2.871395485e+00 3.72 -1.756272182e+00 -2.590862854e+00 -2.809946730e+00 3.74 -1.709625031e+00 -2.534386249e+00 -2.748800551e+00 3.76 -1.663833630e+00 -2.478756856e+00 -2.687949959e+00 3.78 -1.618884498e+00 -2.423978053e+00 -2.627386217e+00 3.80 -1.574763576e+00 -2.370051944e+00 -2.567099145e+00 3.82 -1.531456283e+00 -2.316979438e+00 -2.507077461e+00 3.84 -1.488947560e+00 -2.264760324e+00 -2.447309199e+00 3.86 -1.447221926e+00 -2.213393340e+00 -2.387782182e+00 3.88 -1.406263516e+00 -2.162876243e+00 -2.328484585e+00 3.90 -1.366056139e+00 -2.113205869e+00 -2.269405579e+00 3.92 -1.326583318e+00 -2.064378197e+00 -2.210536073e+00 3.94 -1.287828344e+00 -2.016388403e+00 -2.151869548e+00 3.96 -1.249774324e+00 -1.969230916e+00 -2.093402992e+00 3.98 -1.212404234e+00 -1.922899467e+00 -2.035137920e+00 4.00 -1.175700975e+00 -1.877387144e+00 -1.977081479e+00 4.02 -1.139647429e+00 -1.832686430e+00 -1.919247588e+00 4.04 -1.104226528e+00 -1.788789252e+00 -1.861658112e+00 4.06 -1.069421316e+00 -1.745687023e+00 -1.804343992e+00 4.08 -1.035215033e+00 -1.703370675e+00 -1.747346284e+00 4.10 -1.001591188e+00 -1.661830705e+00 -1.690717027e+00 4.12 -9.685336588e-01 -1.621057202e+00 -1.634519860e+00 4.14 -9.360267878e-01 -1.581039884e+00 -1.578830283e+00 4.16 -9.040554938e-01 -1.541768131e+00 -1.523735486e+00 4.18 -8.726053942e-01 -1.503231011e+00 -1.469314736e+00 4.20 -8.416629388e-01 -1.465417309e+00 -1.412987802e+00 4.22 -8.112155549e-01 -1.428315557e+00 -1.341912358e+00 4.24 -7.812518052e-01 -1.391914056e+00 -1.259266579e+00 4.26 -7.517615567e-01 -1.356200899e+00 -1.209332350e+00 4.28 -7.227361594e-01 -1.321163998e+00 -1.162077407e+00 4.30 -6.941686335e-01 -1.286791103e+00 -1.116579470e+00 4.32 -6.660538614e-01 -1.253069826e+00 -1.072901965e+00 4.34 -6.383887802e-01 -1.219987656e+00 -1.031085078e+00 4.36 -6.111725700e-01 -1.187531986e+00 -9.911446629e-01 4.38 -5.844068296e-01 -1.155690124e+00 -9.530722496e-01 4.40 -5.580957328e-01 -1.124449321e+00 -9.168361298e-01 4.42 -5.322461544e-01 -1.093796782e+00 -8.823834163e-01 4.44 -5.068677545e-01 -1.063719690e+00 -8.496429058e-01 4.46 -4.819730104e-01 -1.034205226e+00 -8.185285262e-01 4.48 -4.575771818e-01 -1.005240582e+00 -7.889431283e-01 4.50 -4.336981980e-01 -9.768129904e-01 -7.607823779e-01 4.52 -4.103564559e-01 -9.489097418e-01 -7.339385231e-01 4.54 -3.875745191e-01 -9.215182076e-01 -7.083038478e-01 4.56 -3.653767134e-01 -8.946258668e-01 -6.837736640e-01 4.58 -3.437886167e-01 -8.682203326e-01 -6.602487471e-01 4.60 -3.228364493e-01 -8.422893821e-01 -6.376371666e-01 4.62 -3.025463744e-01 -8.168209890e-01 -6.158555099e-01 4.64 -2.829437290e-01 -7.918033599e-01 -5.948295352e-01 4.66 -2.640522081e-01 -7.672249739e-01 -5.744943201e-01 4.68 -2.458930367e-01 -7.430746269e-01 -5.547939911e-01 4.70 -2.284841623e-01 -7.193414803e-01 -5.356811304e-01 4.72 -2.118395093e-01 -6.960151150e-01 -5.171159593e-01 4.74 -1.959683329e-01 -6.730855907e-01 -4.990653896e-01 4.76 -1.808747073e-01 -6.505435107e-01 -4.815020268e-01 4.78 -1.665571794e-01 -6.283800930e-01 -4.644031898e-01 4.80 -1.530086080e-01 -6.065872463e-01 -4.477499983e-01 4.82 -1.402171846e-01 -5.851576523e-01 -4.315265612e-01 4.84 -1.329798318e-01 -5.640848517e-01 -4.157192825e-01 4.86 -1.633946878e-01 -5.433633352e-01 -4.003162913e-01 4.88 -6.927128460e-02 -5.229886358e-01 -3.853069884e-01 4.90 -4.717534925e-02 -5.029574223e-01 -3.706816999e-01 4.92 -4.141490846e-02 -4.832675907e-01 -3.564314206e-01 4.94 -3.585461436e-02 -4.639183498e-01 -3.425476301e-01 4.96 -3.049065284e-02 -4.449102989e-01 -3.290221666e-01 4.98 -2.531933745e-02 -4.262454915e-01 -3.158471427e-01 5.00 -2.033710076e-02 -4.079274803e-01 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