# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Chen-Y-Fang-J-Liu-L-et-al--W-Ta # implementation = 2019--Chen-Y--W-Ta--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 2022-05-24 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 3.970692900e+03 nan nan 0.92 3.547848260e+03 nan nan 0.94 3.175973340e+03 nan nan 0.96 2.848370102e+03 nan nan 0.98 2.559737196e+03 nan nan 1.00 2.305124301e+03 3.608296991e+03 4.177072530e+03 1.02 2.076143138e+03 3.253127488e+03 3.768360958e+03 1.04 1.873061412e+03 2.937113988e+03 3.404364511e+03 1.06 1.692565088e+03 2.656816771e+03 3.079903390e+03 1.08 1.532046288e+03 2.407097584e+03 2.790156069e+03 1.10 1.388628519e+03 2.184129024e+03 2.531044177e+03 1.12 1.260113251e+03 1.984752169e+03 2.298980516e+03 1.14 1.144864468e+03 1.806217023e+03 2.090762765e+03 1.16 1.041392036e+03 1.646151740e+03 1.904037424e+03 1.18 9.483802496e+02 1.502453489e+03 1.736790887e+03 1.20 8.645502168e+02 1.373233544e+03 1.586049456e+03 1.22 7.889087941e+02 1.256796439e+03 1.450149368e+03 1.24 7.205574738e+02 1.152038012e+03 1.327545995e+03 1.26 6.586701371e+02 1.057209503e+03 1.216782988e+03 1.28 6.025025585e+02 9.710564743e+02 1.116556129e+03 1.30 5.513966370e+02 8.926026112e+02 1.025711012e+03 1.32 5.047885609e+02 8.209582948e+02 9.432353115e+02 1.34 4.622100257e+02 7.554134460e+02 8.682643113e+02 1.36 4.232405078e+02 6.953923517e+02 8.000245898e+02 1.38 3.874563468e+02 6.403768035e+02 7.377924369e+02 1.40 3.544556183e+02 5.898949716e+02 6.808834107e+02 1.42 3.239815877e+02 5.435217233e+02 6.287666402e+02 1.44 2.959032569e+02 5.008522155e+02 5.809715372e+02 1.46 2.701025105e+02 4.614944757e+02 5.368505625e+02 1.48 2.463767041e+02 4.251001127e+02 4.960584232e+02 1.50 2.245057172e+02 3.913990587e+02 4.583124802e+02 1.52 2.043026853e+02 3.601715874e+02 4.233594696e+02 1.54 1.856261989e+02 3.312218688e+02 3.909818204e+02 1.56 1.683512390e+02 3.043640251e+02 3.609968473e+02 1.58 1.523664843e+02 2.794209809e+02 3.332311876e+02 1.60 1.375747827e+02 2.562402528e+02 3.074897665e+02 1.62 1.238887381e+02 2.347044056e+02 2.835794560e+02 1.64 1.112983898e+02 2.147286117e+02 2.613259917e+02 1.66 9.976991417e+01 1.962396385e+02 2.405951429e+02 1.68 8.912698190e+01 1.791548445e+02 2.212690440e+02 1.70 7.931965319e+01 1.633644801e+02 2.032402569e+02 1.72 7.030140476e+01 1.487657817e+02 1.864119014e+02 1.74 6.202782277e+01 1.353472575e+02 1.707005394e+02 1.76 5.445617698e+01 1.230274598e+02 1.560337906e+02 1.78 4.754628265e+01 1.115989240e+02 1.423496060e+02 1.80 4.137453837e+01 1.009988037e+02 1.295871828e+02 1.82 3.585695247e+01 9.117136786e+01 1.176902973e+02 1.84 3.087529497e+01 8.207504485e+01 1.066112752e+02 1.86 2.639545931e+01 7.367874239e+01 9.633545080e+01 1.88 2.238201384e+01 6.593790786e+01 8.683957018e+01 1.90 1.879941174e+01 5.881078956e+01 7.808369234e+01 1.92 1.561336355e+01 5.225958872e+01 7.002835187e+01 1.94 1.279075010e+01 4.624877873e+01 6.262818758e+01 1.96 1.029953719e+01 4.074545803e+01 5.583299929e+01 1.98 8.109005207e+00 3.573576465e+01 4.959476408e+01 2.00 6.191202584e+00 3.119391189e+01 4.387338363e+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 -1.689861463e+00 -2.893534614e+00 -3.413073654e+00 3.90 -1.624749040e+00 -2.800111600e+00 -3.304776632e+00 3.92 -1.560288974e+00 -2.708699357e+00 -3.198552448e+00 3.94 -1.496541587e+00 -2.619326695e+00 -3.094445368e+00 3.96 -1.433564592e+00 -2.532015232e+00 -2.992494218e+00 3.98 -1.371419908e+00 -2.446788040e+00 -2.892747836e+00 4.00 -1.310174176e+00 -2.363669665e+00 -2.795272433e+00 4.02 -1.249899823e+00 -2.282662138e+00 -2.700115290e+00 4.04 -1.190652630e+00 -2.203671337e+00 -2.607203390e+00 4.06 -1.132220985e+00 -2.126571527e+00 -2.516434387e+00 4.08 -1.075246587e+00 -2.051228358e+00 -2.427708289e+00 4.10 -1.021858386e+00 -1.977537254e+00 -2.340927710e+00 4.12 -9.700784319e-01 -1.905432878e+00 -2.256000562e+00 4.14 -9.156984291e-01 -1.834856816e+00 -2.172847427e+00 4.16 -8.579460513e-01 -1.765750537e+00 -2.091394935e+00 4.18 -7.995328701e-01 -1.698053218e+00 -2.011573858e+00 4.20 -7.443008635e-01 -1.631700173e+00 -1.933319620e+00 4.22 -6.939723861e-01 -1.566634898e+00 -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 -8.707242462e-02 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