# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = Ta3W # 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 2022-12-14 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 3.973360072e+03 nan nan 0.92 3.550151930e+03 nan nan 0.94 3.177965550e+03 nan nan 0.96 2.850095171e+03 nan nan 0.98 2.561232902e+03 nan nan 1.00 2.306422826e+03 3.610694470e+03 4.179984431e+03 1.02 2.077260604e+03 3.255210975e+03 3.770900183e+03 1.04 1.874023270e+03 2.938924870e+03 3.406578986e+03 1.06 1.693393179e+03 2.658392323e+03 3.081835161e+03 1.08 1.532759941e+03 2.408468995e+03 2.791841626e+03 1.10 1.389244068e+03 2.185322979e+03 2.532515210e+03 1.12 1.260644350e+03 1.985791805e+03 2.300264558e+03 1.14 1.145322816e+03 1.807122412e+03 2.091883749e+03 1.16 1.041787622e+03 1.646940298e+03 1.905016562e+03 1.18 9.487216994e+02 1.503140336e+03 1.737647159e+03 1.20 8.648449113e+02 1.373831816e+03 1.586798323e+03 1.22 7.891630957e+02 1.257317549e+03 1.450804317e+03 1.24 7.207768695e+02 1.152492498e+03 1.328118800e+03 1.26 6.588593603e+02 1.057606023e+03 1.217283931e+03 1.28 6.026656945e+02 9.714023840e+02 1.116994187e+03 1.30 5.515372129e+02 8.929043235e+02 1.026094030e+03 1.32 5.049096230e+02 8.212214018e+02 9.435701466e+02 1.34 4.623142063e+02 7.556428255e+02 8.685569571e+02 1.36 4.233300822e+02 6.955922601e+02 8.002802880e+02 1.38 3.875332823e+02 6.405509559e+02 7.380157728e+02 1.40 3.545216164e+02 5.900466118e+02 6.810783966e+02 1.42 3.240381209e+02 5.436536843e+02 6.289368956e+02 1.44 2.959515995e+02 5.009669722e+02 5.811203528e+02 1.46 2.701437659e+02 4.615941910e+02 5.369805657e+02 1.48 2.464118277e+02 4.251866770e+02 4.961719186e+02 1.50 2.245355367e+02 3.914741249e+02 4.584114894e+02 1.52 2.043279178e+02 3.602366009e+02 4.234457668e+02 1.54 1.856474660e+02 3.312780941e+02 3.910569625e+02 1.56 1.683690793e+02 3.044125683e+02 3.610622011e+02 1.58 1.523813648e+02 2.794628100e+02 3.332879531e+02 1.60 1.375871084e+02 2.562762150e+02 3.075389976e+02 1.62 1.238988601e+02 2.347352426e+02 2.836220783e+02 1.64 1.113067455e+02 2.147549727e+02 2.613628182e+02 1.66 9.977696966e+01 1.962620919e+02 2.406268877e+02 1.68 8.913290758e+01 1.791738881e+02 2.212963349e+02 1.70 7.932459756e+01 1.633805499e+02 2.032636452e+02 1.72 7.030549721e+01 1.487792594e+02 1.864318718e+02 1.74 6.203117611e+01 1.353585764e+02 1.707175177e+02 1.76 5.445888953e+01 1.230370335e+02 1.560481512e+02 1.78 4.754844015e+01 1.116069718e+02 1.423616777e+02 1.80 4.137629068e+01 1.010055183e+02 1.295972547e+02 1.82 3.585840642e+01 9.117691857e+01 1.176986233e+02 1.84 3.087648721e+01 8.207958048e+01 1.066180786e+02 1.86 2.639642228e+01 7.368239367e+01 9.634092772e+01 1.88 2.238277625e+01 6.594078963e+01 8.684389282e+01 1.90 1.879999898e+01 5.881300265e+01 7.808701198e+01 1.92 1.561379805e+01 5.226122169e+01 7.003080133e+01 1.94 1.279105170e+01 4.624990930e+01 6.262988344e+01 1.96 1.029972341e+01 4.074615440e+01 5.583404383e+01 1.98 8.109091496e+00 3.573608662e+01 4.959524703e+01 2.00 6.191202970e+00 3.119391333e+01 4.387338579e+01 2.02 4.554506115e+00 2.729532303e+01 3.895312034e+01 2.04 3.127021011e+00 2.373941937e+01 3.442353588e+01 2.06 1.884503849e+00 2.049907682e+01 3.026762699e+01 2.08 7.980560737e-01 1.754891072e+01 2.646312859e+01 2.10 -1.615811130e-01 1.486483927e+01 2.298827961e+01 2.12 -1.022183446e+00 1.242642016e+01 1.982289115e+01 2.14 -1.808266079e+00 1.021479958e+01 1.694691012e+01 2.16 -2.531331586e+00 8.211626456e+00 1.434134842e+01 2.18 -3.195457161e+00 6.399311922e+00 1.198817310e+01 2.20 -3.802399370e+00 4.764288381e+00 9.869494501e+00 2.22 -4.353307196e+00 3.294527061e+00 7.967476266e+00 2.24 -4.857208250e+00 1.977801721e+00 6.264375904e+00 2.26 -5.322772644e+00 8.022132325e-01 4.742717015e+00 2.28 -5.750455844e+00 -2.438392095e-01 3.385325361e+00 2.30 -6.139315056e+00 -1.171497512e+00 2.174677919e+00 2.32 -6.485049436e+00 -1.991453095e+00 1.093549318e+00 2.34 -6.782025616e+00 -2.713953697e+00 1.260564203e-01 2.36 -7.032381620e+00 -3.349637156e+00 -7.421296652e-01 2.38 -7.242791262e+00 -3.911339146e+00 -1.524333077e+00 2.40 -7.420053133e+00 -4.411733023e+00 -2.232906810e+00 2.42 -7.570881846e+00 -4.862338038e+00 -2.878691602e+00 2.44 -7.700411255e+00 -5.272649142e+00 -3.469788454e+00 2.46 -7.811136813e+00 -5.649164779e+00 -4.013342490e+00 2.48 -7.904845023e+00 -5.996319743e+00 -4.515796464e+00 2.50 -7.982913253e+00 -6.317570666e+00 -4.982657538e+00 2.52 -8.046773364e+00 -6.615275288e+00 -5.417834363e+00 2.54 -8.097946401e+00 -6.889929509e+00 -5.821959597e+00 2.56 -8.137767155e+00 -7.141599372e+00 -6.194929013e+00 2.58 -8.167348914e+00 -7.370347258e+00 -6.536526483e+00 2.60 -8.187703096e+00 -7.576388820e+00 -6.846438757e+00 2.62 -8.199398825e+00 -7.759880715e+00 -7.124341602e+00 2.64 -8.201749788e+00 -7.920477157e+00 -7.369877948e+00 2.66 -8.194168414e+00 -8.057681891e+00 -7.582628695e+00 2.68 -8.176055825e+00 -8.170939161e+00 -7.762138402e+00 2.70 -8.146695332e+00 -8.259633818e+00 -7.907917726e+00 2.72 -8.105404491e+00 -8.323648784e+00 -8.020383593e+00 2.74 -8.052749817e+00 -8.365178611e+00 -8.103584533e+00 2.76 -7.989601103e+00 -8.386927083e+00 -8.162560235e+00 2.78 -7.916766992e+00 -8.391588800e+00 -8.202331086e+00 2.80 -7.834977456e+00 -8.382225487e+00 -8.227851493e+00 2.82 -7.744668836e+00 -8.361870279e+00 -8.243363918e+00 2.84 -7.645713999e+00 -8.331772911e+00 -8.250404981e+00 2.86 -7.537842478e+00 -8.292722591e+00 -8.249766099e+00 2.88 -7.420952811e+00 -8.245486308e+00 -8.242181298e+00 2.90 -7.295770485e+00 -8.190854735e+00 -8.228359125e+00 2.92 -7.163275690e+00 -8.129706546e+00 -8.208971106e+00 2.94 -7.024450600e+00 -8.062922634e+00 -8.184662638e+00 2.96 -6.880253415e+00 -7.991359792e+00 -8.156055381e+00 2.98 -6.731564851e+00 -7.915645895e+00 -8.123737351e+00 3.00 -6.579274140e+00 -7.836282836e+00 -8.088294099e+00 3.02 -6.424272055e+00 -7.753672637e+00 -8.050168764e+00 3.04 -6.267393716e+00 -7.667892494e+00 -8.009188951e+00 3.06 -6.109402532e+00 -7.578976787e+00 -7.965001570e+00 3.08 -5.950788875e+00 -7.487003804e+00 -7.917212319e+00 3.10 -5.791972175e+00 -7.392036657e+00 -7.865384295e+00 3.12 -5.633383289e+00 -7.294118088e+00 -7.809039805e+00 3.14 -5.475481769e+00 -7.193221790e+00 -7.747647144e+00 3.16 -5.318747600e+00 -7.089185014e+00 -7.680663316e+00 3.18 -5.163668963e+00 -6.981818197e+00 -7.607535745e+00 3.20 -5.010735223e+00 -6.870925758e+00 -7.527703171e+00 3.22 -4.860400668e+00 -6.756399333e+00 -7.440791805e+00 3.24 -4.713126255e+00 -6.638570820e+00 -7.347171237e+00 3.26 -4.569239346e+00 -6.517874115e+00 -7.247400249e+00 3.28 -4.429018949e+00 -6.394740825e+00 -7.142049203e+00 3.30 -4.292630348e+00 -6.269600475e+00 -7.031683543e+00 3.32 -4.160168780e+00 -6.142885946e+00 -6.916863537e+00 3.34 -4.031665958e+00 -6.015045940e+00 -6.798169300e+00 3.36 -3.907095819e+00 -5.886530511e+00 -6.676224938e+00 3.38 -3.786430269e+00 -5.757786595e+00 -6.551665951e+00 3.40 -3.669641339e+00 -5.629249013e+00 -6.425119080e+00 3.42 -3.556681106e+00 -5.501273213e+00 -6.297125682e+00 3.44 -3.447429991e+00 -5.374003172e+00 -6.167914548e+00 3.46 -3.341743076e+00 -5.247537715e+00 -6.037628169e+00 3.48 -3.239466951e+00 -5.121969771e+00 -5.906399370e+00 3.50 -3.140448205e+00 -4.997308885e+00 -5.774365816e+00 3.52 -3.044548891e+00 -4.873546574e+00 -5.641696898e+00 3.54 -2.951678866e+00 -4.750776659e+00 -5.508699541e+00 3.56 -2.861750752e+00 -4.629121229e+00 -5.375717266e+00 3.58 -2.774684853e+00 -4.508709227e+00 -5.243094547e+00 3.60 -2.690382868e+00 -4.389677123e+00 -5.111178005e+00 3.62 -2.608671733e+00 -4.272137082e+00 -4.980276104e+00 3.64 -2.529354026e+00 -4.156096308e+00 -4.850534945e+00 3.66 -2.452222801e+00 -4.041557308e+00 -4.722060691e+00 3.68 -2.377064216e+00 -3.928577697e+00 -4.594962333e+00 3.70 -2.303666703e+00 -3.817227229e+00 -4.469348143e+00 3.72 -2.231816343e+00 -3.707569544e+00 -4.345304909e+00 3.74 -2.161288141e+00 -3.599631208e+00 -4.222861748e+00 3.76 -2.091844597e+00 -3.493423473e+00 -4.102037388e+00 3.78 -2.023279530e+00 -3.388957156e+00 -3.982856992e+00 3.80 -1.955480407e+00 -3.286247129e+00 -3.865352883e+00 3.82 -1.888334981e+00 -3.185313524e+00 -3.749565465e+00 3.84 -1.821719797e+00 -3.086187798e+00 -3.635546662e+00 3.86 -1.755545241e+00 -2.988911952e+00 -3.523358525e+00 3.88 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-1.856590271e+00 4.24 -6.489000575e-01 -1.502843263e+00 -1.781418904e+00 4.26 -6.089426685e-01 -1.440324822e+00 -1.707862539e+00 4.28 -5.732650708e-01 -1.379124284e+00 -1.635985620e+00 4.30 -5.409816683e-01 -1.319311628e+00 -1.565860851e+00 4.32 -5.125898512e-01 -1.260958649e+00 -1.497562137e+00 4.34 -4.881407602e-01 -1.204118636e+00 -1.431139314e+00 4.36 -4.675044856e-01 -1.148839866e+00 -1.366636699e+00 4.38 -4.502580022e-01 -1.095171374e+00 -1.304099614e+00 4.40 -4.341411975e-01 -1.043167773e+00 -1.243573501e+00 4.42 -4.179034317e-01 -9.928742019e-01 -1.185104389e+00 4.44 -4.010848806e-01 -9.443549554e-01 -1.128743776e+00 4.46 -3.836358395e-01 -8.976420842e-01 -1.074544353e+00 4.48 -3.657371109e-01 -8.526596475e-01 -1.022542787e+00 4.50 -3.476707785e-01 -8.093033164e-01 -9.727713825e-01 4.52 -3.297052534e-01 -7.687288025e-01 -9.252731639e-01 4.54 -3.120290924e-01 -7.315280675e-01 -8.796927707e-01 4.56 -2.950598743e-01 -6.957404079e-01 -8.366302120e-01 4.58 -2.790259328e-01 -6.599812864e-01 -7.975838956e-01 4.60 -2.640061320e-01 -6.239348182e-01 -7.616238033e-01 4.62 -2.500059082e-01 -5.880321692e-01 -7.250853099e-01 4.64 -2.369484748e-01 -5.535839591e-01 -6.865545991e-01 4.66 -2.246946030e-01 -5.209866936e-01 -6.458470120e-01 4.68 -2.130600015e-01 -4.904301134e-01 -6.060463396e-01 4.70 -2.018280748e-01 -4.619137612e-01 -5.694753369e-01 4.72 -1.908066632e-01 -4.353068943e-01 -5.370172535e-01 4.74 -1.799807472e-01 -4.105649803e-01 -5.089260936e-01 4.76 -1.693784491e-01 -3.877352930e-01 -4.852275827e-01 4.78 -1.590234585e-01 -3.665164649e-01 -4.655628553e-01 4.80 -1.489363760e-01 -3.467734949e-01 -4.485235831e-01 4.82 -1.391352943e-01 -3.283441802e-01 -4.329740087e-01 4.84 -1.296359425e-01 -3.109638368e-01 -4.180465046e-01 4.86 -1.204518300e-01 -2.943045120e-01 -4.030607950e-01 4.88 -1.115943933e-01 -2.780203416e-01 -3.874521744e-01 4.90 -1.030731432e-01 -2.617648939e-01 -3.707125460e-01 4.92 -9.489630249e-02 -2.452538268e-01 -3.524323863e-01 4.94 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